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 3epu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYSRADRLLR QFSLKLNTDS IVFDENRLCS FIIDNRYRIL LTSTNSEYIM DATA SEQUENCE IYGFCGKPPD NXXLAFEFLN ANLWFAENNG PHLCYDNNSQ SLLLALNFSL DATA SEQUENCE NESSVEKLEC EIEVVIRSME NLYHILQDKG ITLDTD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.106 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.446 32.600 -0.256 0.000 1.302 2 Y N 3.618 123.930 120.300 0.021 0.000 2.341 2 Y HA 0.653 5.202 4.550 -0.002 0.000 0.337 2 Y C 0.962 176.878 175.900 0.027 0.000 1.014 2 Y CA -0.423 57.694 58.100 0.029 0.000 1.111 2 Y CB 1.538 40.021 38.460 0.039 0.000 1.194 2 Y HN 0.309 8.589 8.280 0.000 0.000 0.462 3 S N 2.652 118.448 115.700 0.160 0.000 2.559 3 S HA -0.019 4.449 4.470 -0.002 0.000 0.282 3 S C 1.398 176.072 174.600 0.123 0.000 1.336 3 S CA -0.390 57.871 58.200 0.102 0.000 1.037 3 S CB 0.834 64.070 63.200 0.059 0.000 0.853 3 S HN 0.929 9.239 8.310 0.000 0.000 0.523 4 R N 2.015 122.566 120.500 0.085 0.000 2.117 4 R HA -0.155 4.184 4.340 -0.002 0.000 0.243 4 R C 2.439 178.811 176.300 0.119 0.000 1.143 4 R CA 1.665 57.820 56.100 0.091 0.000 0.968 4 R CB -1.049 29.291 30.300 0.066 0.000 0.863 4 R HN 0.887 9.157 8.270 0.000 0.000 0.444 5 A N 0.906 123.792 122.820 0.110 0.000 1.902 5 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 5 A C 1.608 179.379 177.584 0.312 0.000 1.181 5 A CA 1.876 54.018 52.037 0.176 0.000 0.623 5 A CB -0.430 18.577 19.000 0.012 0.000 0.818 5 A HN 0.371 8.521 8.150 0.000 0.000 0.443 6 D N -0.609 119.948 120.400 0.262 0.000 2.123 6 D HA -0.089 4.549 4.640 -0.002 0.000 0.200 6 D C 2.201 178.575 176.300 0.123 0.000 0.976 6 D CA 1.079 55.243 54.000 0.275 0.000 0.831 6 D CB -0.350 40.621 40.800 0.285 0.000 0.974 6 D HN 0.413 8.783 8.370 0.000 0.000 0.469 7 R N 0.053 120.613 120.500 0.100 0.000 2.073 7 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 7 R C 2.304 178.627 176.300 0.039 0.000 1.134 7 R CA 0.597 56.712 56.100 0.025 0.000 0.952 7 R CB -0.473 29.865 30.300 0.062 0.000 0.850 7 R HN 0.083 8.353 8.270 0.000 0.000 0.433 8 L N 0.582 121.856 121.223 0.085 0.000 2.042 8 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 8 L C 1.984 178.891 176.870 0.062 0.000 1.076 8 L CA 1.487 56.375 54.840 0.081 0.000 0.749 8 L CB -0.415 41.712 42.059 0.112 0.000 0.893 8 L HN 0.148 8.378 8.230 0.000 0.000 0.432 9 L N -0.898 120.363 121.223 0.064 0.000 2.156 9 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 9 L C 2.641 179.520 176.870 0.015 0.000 1.095 9 L CA 1.404 56.250 54.840 0.011 0.000 0.770 9 L CB -0.609 41.379 42.059 -0.118 0.000 0.914 9 L HN 0.231 8.461 8.230 0.000 0.000 0.439 10 R N -0.499 119.992 120.500 -0.016 0.000 2.081 10 R HA -0.149 4.189 4.340 -0.002 0.000 0.235 10 R C 2.187 178.461 176.300 -0.043 0.000 1.131 10 R CA 1.738 57.800 56.100 -0.062 0.000 0.960 10 R CB -0.340 29.885 30.300 -0.126 0.000 0.856 10 R HN 0.539 8.809 8.270 0.000 0.000 0.436 11 Q N -1.086 118.711 119.800 -0.005 0.000 2.050 11 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 11 Q C 1.969 177.981 176.000 0.020 0.000 0.980 11 Q CA 1.645 57.451 55.803 0.005 0.000 0.840 11 Q CB -0.378 28.379 28.738 0.031 0.000 0.898 11 Q HN 0.327 8.597 8.270 0.000 0.000 0.424 12 F N 1.429 121.311 119.950 -0.113 0.000 2.120 12 F HA -0.279 4.247 4.527 -0.002 0.000 0.300 12 F C 2.596 178.281 175.800 -0.191 0.000 1.095 12 F CA 1.694 59.601 58.000 -0.155 0.000 1.249 12 F CB -0.463 38.426 39.000 -0.185 0.000 0.995 12 F HN -0.043 8.257 8.300 0.000 0.000 0.480 13 S N 0.222 115.824 115.700 -0.165 0.000 2.343 13 S HA -0.176 4.293 4.470 -0.002 0.000 0.219 13 S C 2.196 176.651 174.600 -0.243 0.000 1.033 13 S CA 1.639 59.683 58.200 -0.261 0.000 1.014 13 S CB -0.624 62.484 63.200 -0.153 0.000 0.915 13 S HN 0.425 8.735 8.310 0.000 0.000 0.435 14 L N 1.309 122.437 121.223 -0.159 0.000 2.042 14 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 14 L C 2.634 179.416 176.870 -0.146 0.000 1.076 14 L CA 1.922 56.683 54.840 -0.130 0.000 0.749 14 L CB -0.546 41.459 42.059 -0.091 0.000 0.893 14 L HN 0.390 8.620 8.230 0.000 0.000 0.432 15 K N 0.737 121.041 120.400 -0.161 0.000 2.044 15 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 15 K C 1.917 178.384 176.600 -0.223 0.000 1.049 15 K CA 1.536 57.725 56.287 -0.163 0.000 0.927 15 K CB -0.179 32.233 32.500 -0.146 0.000 0.713 15 K HN 0.237 8.487 8.250 0.000 0.000 0.443 16 L N 0.592 121.602 121.223 -0.356 0.000 2.610 16 L HA 0.007 4.345 4.340 -0.002 0.000 0.232 16 L C 0.144 176.869 176.870 -0.242 0.000 1.149 16 L CA 0.385 55.008 54.840 -0.361 0.000 0.872 16 L CB -0.460 41.247 42.059 -0.586 0.000 0.992 16 L HN 0.491 8.721 8.230 0.000 0.000 0.447 17 N N -0.643 117.941 118.700 -0.194 0.000 2.869 17 N HA -0.158 4.580 4.740 -0.002 0.000 0.249 17 N C -0.053 175.383 175.510 -0.123 0.000 1.104 17 N CA 1.102 54.072 53.050 -0.134 0.000 0.760 17 N CB -0.762 37.661 38.487 -0.106 0.000 1.108 17 N HN 0.329 8.709 8.380 0.000 0.000 0.555 18 T N -2.116 112.350 114.554 -0.147 0.000 2.883 18 T HA 0.399 4.748 4.350 -0.002 0.000 0.296 18 T C -0.214 174.418 174.700 -0.113 0.000 1.117 18 T CA -0.526 61.501 62.100 -0.121 0.000 1.006 18 T CB 1.126 69.916 68.868 -0.130 0.000 1.191 18 T HN 0.009 8.249 8.240 0.000 0.000 0.508 19 D N 1.121 121.470 120.400 -0.084 0.000 2.360 19 D HA 0.150 4.789 4.640 -0.002 0.000 0.210 19 D C 1.666 177.927 176.300 -0.066 0.000 1.047 19 D CA 0.414 54.371 54.000 -0.071 0.000 0.854 19 D CB 0.425 41.196 40.800 -0.049 0.000 0.936 19 D HN 0.410 8.780 8.370 0.000 0.000 0.514 20 S N 0.389 116.046 115.700 -0.072 0.000 2.406 20 S HA 0.057 4.526 4.470 -0.002 0.000 0.228 20 S C 1.282 175.848 174.600 -0.057 0.000 1.020 20 S CA 0.196 58.365 58.200 -0.052 0.000 0.965 20 S CB 0.394 63.567 63.200 -0.044 0.000 0.798 20 S HN 0.266 8.576 8.310 0.000 0.000 0.488 21 I N 2.611 123.121 120.570 -0.101 0.000 2.311 21 I HA 0.246 4.415 4.170 -0.002 0.000 0.297 21 I C -0.418 175.626 176.117 -0.123 0.000 1.131 21 I CA -0.024 61.210 61.300 -0.110 0.000 1.289 21 I CB 0.086 37.967 38.000 -0.198 0.000 1.446 21 I HN -0.015 8.195 8.210 0.000 0.000 0.524 22 V N 7.357 127.199 119.914 -0.119 0.000 3.087 22 V HA 0.439 4.558 4.120 -0.002 0.000 0.306 22 V C -0.968 175.049 176.094 -0.128 0.000 1.187 22 V CA -0.639 61.583 62.300 -0.130 0.000 0.999 22 V CB 2.482 34.290 31.823 -0.024 0.000 1.049 22 V HN 0.328 8.518 8.190 0.000 0.000 0.431 23 F N 4.690 124.680 119.950 0.067 0.000 2.504 23 F HA 0.376 4.901 4.527 -0.003 0.000 0.369 23 F C 0.801 176.633 175.800 0.053 0.000 1.082 23 F CA -0.202 57.836 58.000 0.064 0.000 1.216 23 F CB 0.427 39.460 39.000 0.055 0.000 1.108 23 F HN 0.745 9.045 8.300 0.000 0.000 0.554 24 D N 1.615 122.152 120.400 0.229 0.000 2.451 24 D HA 0.060 4.699 4.640 -0.002 0.000 0.259 24 D C 0.908 177.282 176.300 0.124 0.000 1.201 24 D CA -0.531 53.553 54.000 0.139 0.000 1.028 24 D CB 0.185 41.042 40.800 0.095 0.000 1.095 24 D HN 0.703 9.073 8.370 0.000 0.000 0.539 25 E N -0.686 119.562 120.200 0.080 0.000 2.393 25 E HA -0.240 4.109 4.350 -0.002 0.000 0.201 25 E C 0.319 176.945 176.600 0.043 0.000 1.025 25 E CA 0.953 57.387 56.400 0.056 0.000 0.856 25 E CB -0.482 29.242 29.700 0.039 0.000 0.771 25 E HN 0.260 8.620 8.360 0.000 0.000 0.526 26 N N 0.698 119.430 118.700 0.054 0.000 2.235 26 N HA 0.071 4.810 4.740 -0.002 0.000 0.209 26 N C -0.484 175.054 175.510 0.046 0.000 1.122 26 N CA 0.024 53.098 53.050 0.040 0.000 0.845 26 N CB 0.499 39.010 38.487 0.039 0.000 1.004 26 N HN 0.059 8.439 8.380 0.000 0.000 0.499 27 R N -0.241 120.301 120.500 0.069 0.000 3.651 27 R HA -0.153 4.186 4.340 -0.002 0.000 0.292 27 R C -0.775 175.656 176.300 0.219 0.000 1.161 27 R CA 0.445 56.574 56.100 0.048 0.000 0.787 27 R CB -2.716 27.502 30.300 -0.137 0.000 1.249 27 R HN 0.304 8.574 8.270 0.000 0.000 0.476 28 L N -0.398 120.989 121.223 0.274 0.000 2.329 28 L HA 0.596 4.935 4.340 -0.002 0.000 0.279 28 L C 0.375 177.410 176.870 0.275 0.000 1.014 28 L CA -0.901 54.103 54.840 0.273 0.000 0.814 28 L CB 2.348 44.494 42.059 0.145 0.000 1.257 28 L HN 0.172 8.402 8.230 0.000 0.000 0.424 29 C N 2.109 121.548 119.300 0.231 0.000 2.432 29 C HA 0.661 5.119 4.460 -0.002 0.000 0.334 29 C C -0.160 174.894 174.990 0.107 0.000 1.155 29 C CA -0.305 58.771 59.018 0.096 0.000 1.335 29 C CB 1.201 28.854 27.740 -0.146 0.000 1.964 29 C HN 0.844 9.074 8.230 0.000 0.000 0.444 30 S N 4.720 120.474 115.700 0.090 0.000 2.482 30 S HA 0.972 5.441 4.470 -0.002 0.000 0.303 30 S C -0.830 173.845 174.600 0.126 0.000 1.091 30 S CA -0.384 57.814 58.200 -0.004 0.000 1.057 30 S CB 0.740 63.911 63.200 -0.050 0.000 1.031 30 S HN 1.039 9.349 8.310 0.000 0.000 0.485 31 F N 1.575 121.545 119.950 0.033 0.000 2.741 31 F HA 0.706 5.232 4.527 -0.002 0.000 0.313 31 F C -1.685 174.153 175.800 0.063 0.000 1.153 31 F CA -1.340 56.683 58.000 0.039 0.000 0.931 31 F CB 0.759 39.793 39.000 0.057 0.000 1.335 31 F HN 0.346 8.646 8.300 0.000 0.000 0.460 32 I N 3.213 123.963 120.570 0.299 0.000 2.433 32 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 32 I C -0.799 175.509 176.117 0.318 0.000 1.001 32 I CA -0.886 60.541 61.300 0.211 0.000 1.119 32 I CB 1.682 39.744 38.000 0.103 0.000 1.289 32 I HN 0.363 8.573 8.210 0.000 0.000 0.438 33 I N 5.148 125.922 120.570 0.340 0.000 2.385 33 I HA 0.179 4.348 4.170 -0.002 0.000 0.294 33 I C 0.385 176.670 176.117 0.281 0.000 0.988 33 I CA -0.087 61.420 61.300 0.345 0.000 1.265 33 I CB 0.928 39.173 38.000 0.409 0.000 1.388 33 I HN 0.684 8.894 8.210 0.000 0.000 0.480 34 D N 4.384 124.899 120.400 0.192 0.000 2.751 34 D HA -0.263 4.376 4.640 -0.002 0.000 0.233 34 D C 0.761 177.085 176.300 0.040 0.000 1.149 34 D CA 0.948 55.023 54.000 0.126 0.000 0.682 34 D CB -1.088 39.831 40.800 0.197 0.000 1.068 34 D HN 0.828 9.198 8.370 0.000 0.000 0.429 35 N N -1.158 117.562 118.700 0.032 0.000 2.681 35 N HA -0.296 4.443 4.740 -0.002 0.000 0.250 35 N C 0.894 176.355 175.510 -0.081 0.000 1.133 35 N CA 1.943 54.985 53.050 -0.012 0.000 0.732 35 N CB -0.357 38.120 38.487 -0.017 0.000 1.107 35 N HN 0.723 9.103 8.380 0.000 0.000 0.559 36 R N -1.865 118.545 120.500 -0.150 0.000 2.716 36 R HA 0.136 4.475 4.340 -0.002 0.000 0.186 36 R C -0.575 175.492 176.300 -0.388 0.000 0.830 36 R CA 0.059 55.935 56.100 -0.373 0.000 1.059 36 R CB 0.412 30.322 30.300 -0.649 0.000 1.531 36 R HN 0.151 8.421 8.270 0.000 0.000 0.633 37 Y N 1.936 122.305 120.300 0.115 0.000 2.353 37 Y HA 0.447 4.995 4.550 -0.002 0.000 0.340 37 Y C -0.454 175.492 175.900 0.077 0.000 0.972 37 Y CA -0.811 57.363 58.100 0.124 0.000 1.157 37 Y CB 1.226 39.761 38.460 0.125 0.000 1.157 37 Y HN -0.201 8.079 8.280 0.000 0.000 0.495 38 R N 4.162 124.780 120.500 0.198 0.000 2.220 38 R HA 0.393 4.731 4.340 -0.002 0.000 0.340 38 R C -0.926 175.422 176.300 0.082 0.000 1.076 38 R CA -0.285 55.863 56.100 0.082 0.000 0.920 38 R CB 0.418 30.742 30.300 0.040 0.000 1.062 38 R HN 0.499 8.769 8.270 0.000 0.000 0.469 39 I N 4.723 125.198 120.570 -0.159 0.000 2.336 39 I HA 0.251 4.419 4.170 -0.002 0.000 0.292 39 I C -0.305 175.609 176.117 -0.339 0.000 0.991 39 I CA -0.974 60.143 61.300 -0.304 0.000 1.227 39 I CB 1.277 38.833 38.000 -0.740 0.000 1.366 39 I HN 0.444 8.654 8.210 0.000 0.000 0.466 40 L N 7.827 129.060 121.223 0.016 0.000 2.333 40 L HA 0.579 4.918 4.340 -0.002 0.000 0.280 40 L C -1.111 175.864 176.870 0.174 0.000 1.004 40 L CA -0.195 54.716 54.840 0.119 0.000 0.820 40 L CB 1.374 43.653 42.059 0.368 0.000 1.247 40 L HN 0.393 8.623 8.230 0.000 0.000 0.416 41 L N 4.260 125.576 121.223 0.155 0.000 2.329 41 L HA 0.699 5.038 4.340 -0.002 0.000 0.279 41 L C -0.092 177.014 176.870 0.393 0.000 1.014 41 L CA -0.602 54.373 54.840 0.225 0.000 0.814 41 L CB 1.976 44.155 42.059 0.200 0.000 1.257 41 L HN 0.731 8.961 8.230 0.000 0.000 0.424 42 T N -1.299 113.451 114.554 0.327 0.000 2.876 42 T HA 0.477 4.825 4.350 -0.002 0.000 0.289 42 T C -0.388 174.316 174.700 0.007 0.000 1.014 42 T CA -0.689 61.551 62.100 0.233 0.000 0.986 42 T CB 1.930 70.940 68.868 0.236 0.000 1.021 42 T HN 0.408 8.648 8.240 0.000 0.000 0.458 43 S N 1.492 117.012 115.700 -0.301 0.000 2.216 43 S HA 0.383 4.852 4.470 -0.002 0.000 0.156 43 S C 1.035 175.411 174.600 -0.373 0.000 1.665 43 S CA -0.150 57.776 58.200 -0.456 0.000 1.262 43 S CB -0.084 62.623 63.200 -0.822 0.000 1.207 43 S HN 0.981 9.291 8.310 0.000 0.000 0.427 44 T N -0.103 114.291 114.554 -0.265 0.000 3.040 44 T HA 0.231 4.580 4.350 -0.002 0.000 0.252 44 T C 0.764 175.329 174.700 -0.225 0.000 1.064 44 T CA 0.023 62.007 62.100 -0.195 0.000 1.110 44 T CB -0.075 68.732 68.868 -0.101 0.000 0.921 44 T HN 0.388 8.628 8.240 0.000 0.000 0.480 45 N N 0.870 119.349 118.700 -0.368 0.000 2.495 45 N HA 0.343 5.082 4.740 -0.002 0.000 0.280 45 N C 0.645 175.937 175.510 -0.362 0.000 1.168 45 N CA -0.234 52.581 53.050 -0.391 0.000 0.978 45 N CB 1.865 39.957 38.487 -0.658 0.000 1.191 45 N HN 0.077 8.457 8.380 0.000 0.000 0.497 46 S N 0.342 115.908 115.700 -0.223 0.000 2.562 46 S HA 0.075 4.543 4.470 -0.002 0.000 0.221 46 S C 0.704 175.235 174.600 -0.115 0.000 0.975 46 S CA 0.475 58.587 58.200 -0.148 0.000 0.918 46 S CB 0.116 63.267 63.200 -0.082 0.000 0.772 46 S HN 0.468 8.778 8.310 0.000 0.000 0.531 47 E N 0.015 120.134 120.200 -0.134 0.000 2.447 47 E HA 0.166 4.515 4.350 -0.002 0.000 0.204 47 E C -0.371 176.290 176.600 0.102 0.000 0.977 47 E CA 0.228 56.635 56.400 0.012 0.000 0.950 47 E CB 0.533 30.303 29.700 0.117 0.000 0.975 47 E HN 0.752 9.112 8.360 0.000 0.000 0.496 48 Y N -1.886 118.405 120.300 -0.015 0.000 2.609 48 Y HA 0.597 5.147 4.550 -0.001 0.000 0.336 48 Y C -0.854 175.075 175.900 0.047 0.000 1.129 48 Y CA -1.313 56.793 58.100 0.010 0.000 1.040 48 Y CB 0.782 39.227 38.460 -0.025 0.000 1.310 48 Y HN -0.306 7.974 8.280 0.000 0.000 0.460 49 I N 4.040 124.793 120.570 0.304 0.000 2.412 49 I HA 0.304 4.472 4.170 -0.002 0.000 0.296 49 I C -0.508 175.760 176.117 0.252 0.000 0.987 49 I CA -0.996 60.435 61.300 0.218 0.000 1.180 49 I CB 1.543 39.689 38.000 0.243 0.000 1.340 49 I HN 0.514 8.724 8.210 0.000 0.000 0.455 50 M N 6.564 126.243 119.600 0.132 0.000 2.216 50 M HA 0.431 4.909 4.480 -0.002 0.000 0.356 50 M C -0.391 175.739 176.300 -0.283 0.000 1.205 50 M CA -0.240 54.989 55.300 -0.118 0.000 1.122 50 M CB 0.855 33.321 32.600 -0.222 0.000 1.571 50 M HN 0.366 8.656 8.290 0.000 0.000 0.464 51 I N 4.113 124.443 120.570 -0.400 0.000 2.355 51 I HA 0.278 4.447 4.170 -0.002 0.000 0.288 51 I C -1.264 174.572 176.117 -0.468 0.000 0.999 51 I CA -0.604 60.506 61.300 -0.316 0.000 1.163 51 I CB 0.933 38.830 38.000 -0.173 0.000 1.316 51 I HN 0.481 8.691 8.210 0.000 0.000 0.454 52 Y N 3.954 124.241 120.300 -0.021 0.000 2.335 52 Y HA 0.577 5.125 4.550 -0.003 0.000 0.338 52 Y C 0.759 176.632 175.900 -0.044 0.000 0.977 52 Y CA -1.007 57.047 58.100 -0.076 0.000 1.114 52 Y CB 1.949 40.358 38.460 -0.085 0.000 1.182 52 Y HN 0.544 8.824 8.280 0.000 0.000 0.463 53 G N 3.314 112.132 108.800 0.030 0.000 2.329 53 G HA2 0.433 4.392 3.960 -0.002 0.000 0.309 53 G HA3 0.433 4.392 3.960 -0.002 0.000 0.309 53 G C -1.147 173.746 174.900 -0.011 0.000 1.110 53 G CA -0.419 44.708 45.100 0.045 0.000 0.923 53 G HN 0.497 8.787 8.290 0.000 0.000 0.430 54 F N 2.000 121.964 119.950 0.022 0.000 2.438 54 F HA 0.184 4.711 4.527 -0.001 0.000 0.360 54 F C 1.493 177.325 175.800 0.053 0.000 1.118 54 F CA -0.551 57.457 58.000 0.014 0.000 1.164 54 F CB 0.985 39.983 39.000 -0.002 0.000 1.131 54 F HN 0.425 8.725 8.300 0.000 0.000 0.527 55 C N 2.308 121.654 119.300 0.077 0.000 2.563 55 C HA 0.485 4.943 4.460 -0.002 0.000 0.268 55 C C 1.266 176.376 174.990 0.201 0.000 1.365 55 C CA 0.445 59.528 59.018 0.109 0.000 1.754 55 C CB -1.465 26.236 27.740 -0.065 0.000 1.932 55 C HN 1.157 9.387 8.230 0.000 0.000 0.536 56 G N 0.690 109.588 108.800 0.163 0.000 2.566 56 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.599 56 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.599 56 G C -1.242 173.723 174.900 0.108 0.000 1.292 56 G CA -0.932 44.259 45.100 0.152 0.000 0.922 56 G HN 0.373 8.663 8.290 0.000 0.000 0.514 57 K N 1.857 122.322 120.400 0.109 0.000 2.211 57 K HA 0.471 4.790 4.320 -0.002 0.000 0.275 57 K C -2.235 174.439 176.600 0.123 0.000 1.024 57 K CA -1.519 54.839 56.287 0.119 0.000 0.887 57 K CB 1.947 34.513 32.500 0.110 0.000 1.084 57 K HN 0.384 8.634 8.250 0.000 0.000 0.463 58 P HA 0.043 4.463 4.420 0.000 0.000 0.266 58 P C -2.399 174.993 177.300 0.153 0.000 1.195 58 P CA -0.846 62.370 63.100 0.195 0.000 0.768 58 P CB -0.226 31.625 31.700 0.252 0.000 0.838 59 P HA 0.099 4.519 4.420 0.000 0.000 0.275 59 P C -0.283 177.060 177.300 0.072 0.000 1.270 59 P CA 0.076 63.231 63.100 0.093 0.000 0.791 59 P CB 0.149 31.898 31.700 0.081 0.000 1.089 60 D N 0.897 121.326 120.400 0.047 0.000 2.416 60 D HA 0.053 4.691 4.640 -0.002 0.000 0.240 60 D C 0.187 176.500 176.300 0.021 0.000 1.250 60 D CA 0.361 54.381 54.000 0.033 0.000 0.967 60 D CB -1.275 39.542 40.800 0.027 0.000 1.059 60 D HN 0.390 8.760 8.370 0.000 0.000 0.512 65 A N 0.179 122.886 122.820 -0.188 0.000 1.933 65 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 65 A C 1.781 179.263 177.584 -0.170 0.000 1.175 65 A CA 1.787 53.758 52.037 -0.111 0.000 0.628 65 A CB -0.597 18.273 19.000 -0.217 0.000 0.814 65 A HN 0.344 8.494 8.150 0.000 0.000 0.444 66 F N 0.444 120.352 119.950 -0.069 0.000 2.234 66 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 66 F C 2.450 178.210 175.800 -0.067 0.000 1.087 66 F CA 1.414 59.388 58.000 -0.043 0.000 1.340 66 F CB -0.103 38.869 39.000 -0.046 0.000 1.031 66 F HN 0.223 8.523 8.300 0.000 0.000 0.500 67 E N -0.423 119.763 120.200 -0.024 0.000 2.106 67 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 67 E C 2.193 178.762 176.600 -0.051 0.000 0.984 67 E CA 1.029 57.361 56.400 -0.114 0.000 0.806 67 E CB -0.532 28.992 29.700 -0.293 0.000 0.750 67 E HN 0.331 8.691 8.360 0.000 0.000 0.458 68 F N 0.941 120.928 119.950 0.063 0.000 2.146 68 F HA -0.064 4.462 4.527 -0.002 0.000 0.298 68 F C 2.408 178.261 175.800 0.088 0.000 1.096 68 F CA 0.558 58.600 58.000 0.069 0.000 1.275 68 F CB -0.987 38.035 39.000 0.036 0.000 1.008 68 F HN -0.053 8.247 8.300 0.000 0.000 0.480 69 L N -0.253 121.108 121.223 0.231 0.000 2.083 69 L HA -0.240 4.099 4.340 -0.002 0.000 0.209 69 L C 2.229 179.201 176.870 0.169 0.000 1.083 69 L CA 1.538 56.480 54.840 0.171 0.000 0.752 69 L CB -0.739 41.390 42.059 0.115 0.000 0.899 69 L HN 0.169 8.399 8.230 0.000 0.000 0.433 70 N N 0.220 119.016 118.700 0.159 0.000 2.142 70 N HA -0.153 4.585 4.740 -0.002 0.000 0.186 70 N C 1.810 177.393 175.510 0.122 0.000 1.023 70 N CA 1.331 54.455 53.050 0.122 0.000 0.852 70 N CB -0.042 38.498 38.487 0.087 0.000 0.998 70 N HN 0.264 8.644 8.380 0.000 0.000 0.424 71 A N 0.153 123.063 122.820 0.150 0.000 1.972 71 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 71 A C 2.048 179.748 177.584 0.193 0.000 1.169 71 A CA 1.433 53.550 52.037 0.134 0.000 0.635 71 A CB -0.756 18.380 19.000 0.227 0.000 0.810 71 A HN 0.374 8.524 8.150 0.000 0.000 0.446 72 N N -0.074 118.792 118.700 0.276 0.000 2.364 72 N HA -0.045 4.693 4.740 -0.002 0.000 0.183 72 N C 1.472 177.089 175.510 0.179 0.000 1.022 72 N CA 0.724 53.955 53.050 0.302 0.000 0.883 72 N CB -0.426 38.184 38.487 0.206 0.000 0.965 72 N HN 0.544 8.924 8.380 0.000 0.000 0.438 73 L N -1.399 119.901 121.223 0.127 0.000 2.079 73 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 73 L C 2.027 178.931 176.870 0.056 0.000 1.081 73 L CA 1.108 55.994 54.840 0.076 0.000 0.752 73 L CB -0.299 41.803 42.059 0.073 0.000 0.896 73 L HN 0.353 8.583 8.230 0.000 0.000 0.433 74 W N -0.073 121.139 121.300 -0.145 0.000 2.381 74 W HA -0.206 4.448 4.660 -0.011 0.000 0.301 74 W C 2.173 178.545 176.519 -0.245 0.000 1.205 74 W CA 1.255 58.448 57.345 -0.254 0.000 1.285 74 W CB -0.178 29.030 29.460 -0.419 0.000 1.133 74 W HN -0.011 8.169 8.180 0.000 0.000 0.521 75 F N 0.377 120.440 119.950 0.188 0.000 2.163 75 F HA -0.043 4.485 4.527 0.002 0.000 0.297 75 F C 2.532 178.251 175.800 -0.134 0.000 1.094 75 F CA 1.598 59.617 58.000 0.031 0.000 1.290 75 F CB -1.546 37.514 39.000 0.099 0.000 1.017 75 F HN -0.064 8.236 8.300 0.000 0.000 0.483 76 A N -0.307 122.539 122.820 0.043 0.000 1.908 76 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 76 A C 2.254 179.770 177.584 -0.113 0.000 1.181 76 A CA 1.815 53.814 52.037 -0.063 0.000 0.627 76 A CB -0.753 18.209 19.000 -0.064 0.000 0.818 76 A HN 0.350 8.500 8.150 0.000 0.000 0.445 77 E N -0.039 120.057 120.200 -0.173 0.000 2.204 77 E HA -0.109 4.239 4.350 -0.002 0.000 0.194 77 E C 0.431 176.844 176.600 -0.312 0.000 0.989 77 E CA 0.733 56.995 56.400 -0.231 0.000 0.824 77 E CB -0.118 29.427 29.700 -0.258 0.000 0.756 77 E HN 0.613 8.973 8.360 0.000 0.000 0.477 78 N N 0.641 119.090 118.700 -0.418 0.000 2.273 78 N HA 0.035 4.774 4.740 -0.002 0.000 0.231 78 N C -0.542 174.849 175.510 -0.197 0.000 1.134 78 N CA -0.030 52.775 53.050 -0.409 0.000 0.856 78 N CB 0.295 38.312 38.487 -0.783 0.000 1.068 78 N HN 0.149 8.529 8.380 0.000 0.000 0.510 79 N N 0.067 118.692 118.700 -0.124 0.000 2.735 79 N HA -0.149 4.589 4.740 -0.002 0.000 0.248 79 N C 0.337 175.841 175.510 -0.010 0.000 1.083 79 N CA 0.355 53.370 53.050 -0.057 0.000 0.703 79 N CB -0.561 37.895 38.487 -0.051 0.000 1.005 79 N HN 0.367 8.747 8.380 0.000 0.000 0.550 80 G N -0.202 108.621 108.800 0.038 0.000 2.537 80 G HA2 0.583 4.542 3.960 -0.002 0.000 0.297 80 G HA3 0.583 4.542 3.960 -0.002 0.000 0.297 80 G C -2.352 172.561 174.900 0.023 0.000 1.310 80 G CA -0.783 44.375 45.100 0.096 0.000 1.027 80 G HN -0.037 8.253 8.290 0.000 0.000 0.505 81 P HA 0.188 4.607 4.420 0.000 0.000 0.273 81 P C -0.728 176.523 177.300 -0.081 0.000 1.250 81 P CA -0.190 62.875 63.100 -0.059 0.000 0.793 81 P CB 0.343 31.947 31.700 -0.160 0.000 1.011 82 H N -0.113 118.887 119.070 -0.116 0.000 2.646 82 H HA 0.266 4.822 4.556 0.000 0.000 0.325 82 H C -0.169 175.085 175.328 -0.123 0.000 1.075 82 H CA -0.281 55.728 56.048 -0.065 0.000 1.421 82 H CB -0.133 29.611 29.762 -0.029 0.000 1.461 82 H HN 0.213 8.493 8.280 0.000 0.000 0.525 83 L N 4.465 125.690 121.223 0.003 0.000 2.313 83 L HA 0.262 4.600 4.340 -0.002 0.000 0.282 83 L C -0.793 176.095 176.870 0.029 0.000 1.092 83 L CA -0.052 54.770 54.840 -0.029 0.000 0.831 83 L CB -0.569 41.538 42.059 0.080 0.000 1.159 83 L HN 0.695 8.925 8.230 0.000 0.000 0.442 84 C N 3.733 123.019 119.300 -0.025 0.000 2.848 84 C HA 0.506 4.965 4.460 -0.002 0.000 0.317 84 C C -0.724 174.258 174.990 -0.013 0.000 1.260 84 C CA -1.169 57.851 59.018 0.003 0.000 1.656 84 C CB 1.421 29.153 27.740 -0.013 0.000 2.174 84 C HN 0.701 8.931 8.230 0.000 0.000 0.479 85 Y N 1.198 121.432 120.300 -0.111 0.000 2.393 85 Y HA 0.567 5.115 4.550 -0.002 0.000 0.341 85 Y C -0.631 175.204 175.900 -0.108 0.000 0.988 85 Y CA -0.328 57.697 58.100 -0.125 0.000 1.078 85 Y CB 0.970 39.380 38.460 -0.083 0.000 1.203 85 Y HN 0.786 9.066 8.280 0.000 0.000 0.453 86 D N 3.712 123.615 120.400 -0.828 0.000 2.308 86 D HA 0.243 4.882 4.640 -0.002 0.000 0.242 86 D C 0.185 176.034 176.300 -0.751 0.000 1.059 86 D CA -0.316 53.318 54.000 -0.611 0.000 0.830 86 D CB 1.107 41.648 40.800 -0.432 0.000 1.161 86 D HN 0.608 8.978 8.370 0.000 0.000 0.494 87 N N 2.853 121.306 118.700 -0.412 0.000 2.149 87 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 87 N C 0.918 176.331 175.510 -0.163 0.000 1.019 87 N CA 0.942 53.855 53.050 -0.228 0.000 0.857 87 N CB -0.181 38.257 38.487 -0.082 0.000 0.997 87 N HN 0.461 8.841 8.380 0.000 0.000 0.426 88 N N -0.059 118.552 118.700 -0.148 0.000 2.028 88 N HA -0.106 4.633 4.740 -0.002 0.000 0.194 88 N C 1.548 177.017 175.510 -0.068 0.000 1.050 88 N CA 1.842 54.840 53.050 -0.086 0.000 0.848 88 N CB -0.330 38.114 38.487 -0.072 0.000 1.038 88 N HN 0.282 8.662 8.380 0.000 0.000 0.423 89 S N -0.250 115.405 115.700 -0.075 0.000 2.593 89 S HA 0.054 4.522 4.470 -0.002 0.000 0.217 89 S C 0.361 174.940 174.600 -0.035 0.000 0.966 89 S CA -0.066 58.124 58.200 -0.016 0.000 0.914 89 S CB -0.201 63.058 63.200 0.097 0.000 0.776 89 S HN 0.272 8.582 8.310 0.000 0.000 0.523 90 Q N 1.186 120.910 119.800 -0.128 0.000 2.407 90 Q HA -0.198 4.141 4.340 -0.002 0.000 0.277 90 Q C -0.072 175.941 176.000 0.023 0.000 1.161 90 Q CA 0.796 56.546 55.803 -0.089 0.000 0.924 90 Q CB -2.211 26.595 28.738 0.113 0.000 1.318 90 Q HN 0.908 9.178 8.270 0.000 0.000 0.513 91 S N -1.350 114.264 115.700 -0.143 0.000 2.600 91 S HA 0.756 5.225 4.470 -0.002 0.000 0.300 91 S C 0.039 174.582 174.600 -0.096 0.000 1.087 91 S CA -1.169 57.029 58.200 -0.003 0.000 0.965 91 S CB 1.835 65.074 63.200 0.064 0.000 1.089 91 S HN 0.276 8.586 8.310 0.000 0.000 0.496 92 L N 1.602 122.799 121.223 -0.044 0.000 2.439 92 L HA 0.474 4.813 4.340 -0.002 0.000 0.269 92 L C -0.833 175.882 176.870 -0.258 0.000 1.179 92 L CA -0.616 54.127 54.840 -0.163 0.000 0.828 92 L CB 0.614 42.498 42.059 -0.291 0.000 1.106 92 L HN 0.748 8.978 8.230 0.000 0.000 0.467 93 L N 1.752 122.797 121.223 -0.296 0.000 2.506 93 L HA 0.567 4.906 4.340 -0.002 0.000 0.257 93 L C -1.130 175.603 176.870 -0.228 0.000 0.964 93 L CA -0.601 54.023 54.840 -0.360 0.000 0.836 93 L CB 1.532 43.190 42.059 -0.667 0.000 1.384 93 L HN 0.287 8.517 8.230 0.000 0.000 0.410 94 L N 2.443 123.542 121.223 -0.207 0.000 2.264 94 L HA 0.872 5.211 4.340 -0.002 0.000 0.289 94 L C 0.222 177.030 176.870 -0.104 0.000 1.044 94 L CA -0.435 54.287 54.840 -0.197 0.000 0.807 94 L CB 1.505 43.395 42.059 -0.282 0.000 1.192 94 L HN 0.963 9.193 8.230 0.000 0.000 0.425 95 A N 4.818 127.601 122.820 -0.060 0.000 2.318 95 A HA 0.794 5.113 4.320 -0.002 0.000 0.324 95 A C -1.225 176.292 177.584 -0.111 0.000 1.170 95 A CA -0.440 51.548 52.037 -0.081 0.000 0.810 95 A CB 1.378 20.396 19.000 0.031 0.000 1.198 95 A HN 0.517 8.667 8.150 0.000 0.000 0.484 96 L N 2.618 123.726 121.223 -0.191 0.000 2.439 96 L HA 0.400 4.739 4.340 -0.002 0.000 0.270 96 L C -0.620 176.179 176.870 -0.119 0.000 0.972 96 L CA -0.389 54.387 54.840 -0.107 0.000 0.836 96 L CB 1.827 43.853 42.059 -0.056 0.000 1.255 96 L HN 0.763 8.993 8.230 0.000 0.000 0.404 97 N N 4.366 123.001 118.700 -0.108 0.000 2.420 97 N HA 0.073 4.812 4.740 -0.002 0.000 0.262 97 N C -1.415 174.109 175.510 0.023 0.000 1.144 97 N CA -0.009 52.981 53.050 -0.099 0.000 0.952 97 N CB 0.367 38.696 38.487 -0.263 0.000 1.081 97 N HN 0.515 8.895 8.380 0.000 0.000 0.480 98 F N 3.605 123.540 119.950 -0.026 0.000 2.361 98 F HA 0.236 4.761 4.527 -0.003 0.000 0.364 98 F C 0.529 176.367 175.800 0.064 0.000 1.120 98 F CA -0.643 57.358 58.000 0.001 0.000 1.102 98 F CB 0.738 39.734 39.000 -0.007 0.000 1.183 98 F HN 0.331 8.631 8.300 0.000 0.000 0.476 99 S N 6.076 121.502 115.700 -0.456 0.000 2.531 99 S HA 0.200 4.669 4.470 -0.002 0.000 0.279 99 S C 1.143 175.488 174.600 -0.424 0.000 1.305 99 S CA -0.557 57.462 58.200 -0.301 0.000 1.058 99 S CB 0.486 63.534 63.200 -0.254 0.000 0.899 99 S HN 0.849 9.159 8.310 0.000 0.000 0.493 100 L N 3.782 124.945 121.223 -0.100 0.000 2.395 100 L HA 0.080 4.419 4.340 -0.002 0.000 0.218 100 L C 0.905 177.747 176.870 -0.046 0.000 1.130 100 L CA 0.068 54.897 54.840 -0.020 0.000 0.826 100 L CB -0.371 41.725 42.059 0.062 0.000 0.941 100 L HN 0.589 8.819 8.230 0.000 0.000 0.451 101 N N 1.655 120.311 118.700 -0.073 0.000 2.447 101 N HA -0.028 4.710 4.740 -0.002 0.000 0.263 101 N C 0.120 175.585 175.510 -0.075 0.000 1.226 101 N CA 0.433 53.449 53.050 -0.056 0.000 0.906 101 N CB 0.790 39.247 38.487 -0.051 0.000 1.060 101 N HN 0.073 8.453 8.380 0.000 0.000 0.468 102 E N -0.968 119.211 120.200 -0.035 0.000 2.360 102 E HA -0.196 4.153 4.350 -0.002 0.000 0.238 102 E C -0.697 175.892 176.600 -0.019 0.000 1.186 102 E CA 0.549 56.935 56.400 -0.023 0.000 0.719 102 E CB -1.315 28.368 29.700 -0.029 0.000 1.236 102 E HN 0.617 8.977 8.360 0.000 0.000 0.386 103 S N -0.924 114.781 115.700 0.008 0.000 2.565 103 S HA 0.790 5.259 4.470 -0.002 0.000 0.290 103 S C 0.105 174.783 174.600 0.129 0.000 1.150 103 S CA -0.158 58.090 58.200 0.080 0.000 1.058 103 S CB 2.221 65.504 63.200 0.138 0.000 1.032 103 S HN 0.425 8.735 8.310 0.000 0.000 0.510 104 S N 0.977 116.778 115.700 0.169 0.000 2.632 104 S HA 0.493 4.962 4.470 -0.002 0.000 0.289 104 S C 0.656 175.339 174.600 0.139 0.000 1.115 104 S CA -0.324 57.953 58.200 0.128 0.000 0.889 104 S CB 1.029 64.282 63.200 0.090 0.000 1.116 104 S HN 1.153 9.463 8.310 0.000 0.000 0.486 105 V N 1.224 121.195 119.914 0.095 0.000 2.469 105 V HA -0.177 3.941 4.120 -0.002 0.000 0.251 105 V C 2.083 178.226 176.094 0.082 0.000 1.064 105 V CA 2.665 65.014 62.300 0.081 0.000 1.066 105 V CB -1.138 30.738 31.823 0.089 0.000 0.667 105 V HN 0.953 9.143 8.190 0.000 0.000 0.461 106 E N 0.069 120.318 120.200 0.083 0.000 2.110 106 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 106 E C 2.269 178.922 176.600 0.088 0.000 0.988 106 E CA 1.516 57.962 56.400 0.077 0.000 0.804 106 E CB -0.235 29.503 29.700 0.064 0.000 0.745 106 E HN 0.609 8.969 8.360 0.000 0.000 0.458 107 K N 0.064 120.541 120.400 0.129 0.000 2.148 107 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 107 K C 2.057 178.778 176.600 0.201 0.000 1.050 107 K CA 0.682 57.090 56.287 0.201 0.000 0.942 107 K CB -0.127 32.534 32.500 0.268 0.000 0.724 107 K HN 0.059 8.309 8.250 0.000 0.000 0.446 108 L N 2.052 123.269 121.223 -0.010 0.000 2.017 108 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 108 L C 1.847 178.538 176.870 -0.299 0.000 1.073 108 L CA 1.812 56.334 54.840 -0.530 0.000 0.745 108 L CB -0.294 41.353 42.059 -0.686 0.000 0.894 108 L HN 0.116 8.346 8.230 0.000 0.000 0.432 109 E N -1.212 118.934 120.200 -0.090 0.000 2.118 109 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 109 E C 2.197 178.817 176.600 0.034 0.000 0.992 109 E CA 1.648 58.074 56.400 0.043 0.000 0.804 109 E CB -0.247 29.538 29.700 0.141 0.000 0.741 109 E HN 0.635 8.995 8.360 0.000 0.000 0.458 110 C N 1.077 120.400 119.300 0.038 0.000 2.457 110 C HA -0.033 4.425 4.460 -0.002 0.000 0.278 110 C C 2.347 177.361 174.990 0.040 0.000 1.309 110 C CA 0.162 59.209 59.018 0.048 0.000 1.735 110 C CB -0.561 27.219 27.740 0.065 0.000 1.992 110 C HN 0.392 8.622 8.230 0.000 0.000 0.493 111 E N 1.087 121.314 120.200 0.044 0.000 2.106 111 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 111 E C 1.968 178.554 176.600 -0.023 0.000 0.984 111 E CA 0.950 57.379 56.400 0.049 0.000 0.806 111 E CB -0.405 29.398 29.700 0.172 0.000 0.750 111 E HN 0.657 9.017 8.360 0.000 0.000 0.458 112 I N 0.791 121.319 120.570 -0.071 0.000 2.394 112 I HA -0.232 3.936 4.170 -0.002 0.000 0.251 112 I C 2.351 178.461 176.117 -0.013 0.000 1.136 112 I CA 0.942 62.216 61.300 -0.044 0.000 1.425 112 I CB -0.068 37.922 38.000 -0.016 0.000 1.079 112 I HN 0.024 8.234 8.210 0.000 0.000 0.425 113 E N 0.766 120.969 120.200 0.004 0.000 2.072 113 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 113 E C 2.185 178.774 176.600 -0.018 0.000 0.985 113 E CA 1.003 57.400 56.400 -0.004 0.000 0.801 113 E CB -0.094 29.619 29.700 0.022 0.000 0.750 113 E HN 0.198 8.558 8.360 0.000 0.000 0.452 114 V N -0.203 119.712 119.914 0.001 0.000 2.332 114 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 114 V C 2.301 178.384 176.094 -0.018 0.000 1.055 114 V CA 1.673 63.979 62.300 0.010 0.000 1.038 114 V CB -0.495 31.341 31.823 0.022 0.000 0.651 114 V HN 0.177 8.367 8.190 0.000 0.000 0.450 115 V N -0.317 119.567 119.914 -0.050 0.000 2.343 115 V HA -0.258 3.860 4.120 -0.002 0.000 0.247 115 V C 2.156 178.176 176.094 -0.124 0.000 1.051 115 V CA 2.205 64.453 62.300 -0.088 0.000 1.036 115 V CB -0.501 31.271 31.823 -0.085 0.000 0.654 115 V HN 0.440 8.630 8.190 0.000 0.000 0.451 116 I N -0.364 120.103 120.570 -0.171 0.000 2.179 116 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 116 I C 2.770 178.704 176.117 -0.305 0.000 1.088 116 I CA 1.639 62.703 61.300 -0.393 0.000 1.357 116 I CB -0.392 37.316 38.000 -0.486 0.000 1.051 116 I HN 0.203 8.413 8.210 0.000 0.000 0.409 117 R N 0.198 120.625 120.500 -0.123 0.000 2.105 117 R HA -0.126 4.212 4.340 -0.002 0.000 0.239 117 R C 2.422 178.775 176.300 0.087 0.000 1.135 117 R CA 1.707 57.811 56.100 0.006 0.000 0.967 117 R CB -0.415 29.921 30.300 0.061 0.000 0.861 117 R HN 0.278 8.548 8.270 0.000 0.000 0.442 118 S N 0.728 116.475 115.700 0.078 0.000 2.402 118 S HA -0.075 4.394 4.470 -0.002 0.000 0.229 118 S C 1.895 176.524 174.600 0.047 0.000 1.021 118 S CA 1.151 59.451 58.200 0.168 0.000 0.974 118 S CB -0.037 63.153 63.200 -0.017 0.000 0.800 118 S HN 0.238 8.548 8.310 0.000 0.000 0.484 119 M N 1.087 120.633 119.600 -0.090 0.000 2.132 119 M HA -0.089 4.390 4.480 -0.002 0.000 0.263 119 M C 2.385 178.539 176.300 -0.243 0.000 1.065 119 M CA 1.302 56.472 55.300 -0.216 0.000 1.122 119 M CB -0.379 32.158 32.600 -0.106 0.000 1.365 119 M HN 0.303 8.593 8.290 0.000 0.000 0.411 120 E N 0.684 120.914 120.200 0.051 0.000 2.077 120 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 120 E C 1.631 178.389 176.600 0.265 0.000 0.989 120 E CA 1.202 57.757 56.400 0.258 0.000 0.800 120 E CB 0.032 29.927 29.700 0.324 0.000 0.746 120 E HN 0.436 8.796 8.360 0.000 0.000 0.452 121 N N 0.799 119.618 118.700 0.198 0.000 2.137 121 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 121 N C 1.756 177.312 175.510 0.077 0.000 1.017 121 N CA 0.738 53.864 53.050 0.126 0.000 0.859 121 N CB -0.371 38.216 38.487 0.165 0.000 1.002 121 N HN 0.181 8.561 8.380 0.000 0.000 0.428 122 L N 0.089 121.375 121.223 0.107 0.000 2.044 122 L HA -0.067 4.271 4.340 -0.002 0.000 0.205 122 L C 1.278 178.181 176.870 0.056 0.000 1.075 122 L CA 1.504 56.389 54.840 0.076 0.000 0.747 122 L CB -0.994 41.057 42.059 -0.013 0.000 0.903 122 L HN 0.122 8.352 8.230 0.000 0.000 0.435 123 Y N -1.297 119.059 120.300 0.093 0.000 2.680 123 Y HA -0.125 4.424 4.550 -0.002 0.000 0.303 123 Y C 2.465 178.298 175.900 -0.112 0.000 1.166 123 Y CA 0.691 58.789 58.100 -0.004 0.000 1.344 123 Y CB -0.910 37.526 38.460 -0.041 0.000 1.002 123 Y HN 0.371 8.651 8.280 0.000 0.000 0.537 124 H N -1.295 117.849 119.070 0.122 0.000 2.476 124 H HA 0.175 4.729 4.556 -0.003 0.000 0.292 124 H C 2.055 177.368 175.328 -0.026 0.000 1.019 124 H CA 0.887 56.957 56.048 0.037 0.000 1.330 124 H CB 0.171 29.927 29.762 -0.011 0.000 1.451 124 H HN 0.328 8.608 8.280 0.000 0.000 0.535 125 I N 0.963 121.558 120.570 0.041 0.000 2.756 125 I HA -0.181 3.988 4.170 -0.002 0.000 0.262 125 I C 1.725 177.864 176.117 0.037 0.000 1.225 125 I CA 0.898 62.185 61.300 -0.023 0.000 1.472 125 I CB 0.025 37.965 38.000 -0.099 0.000 1.094 125 I HN 0.104 8.314 8.210 0.000 0.000 0.454 126 L N -0.560 120.714 121.223 0.085 0.000 2.537 126 L HA 0.060 4.399 4.340 -0.002 0.000 0.224 126 L C 2.433 179.346 176.870 0.073 0.000 1.065 126 L CA 0.319 55.221 54.840 0.104 0.000 0.860 126 L CB -0.312 41.857 42.059 0.182 0.000 1.086 126 L HN 0.230 8.460 8.230 0.000 0.000 0.482 127 Q N 1.210 121.040 119.800 0.051 0.000 2.163 127 Q HA -0.163 4.176 4.340 -0.002 0.000 0.198 127 Q C 1.319 177.330 176.000 0.018 0.000 0.954 127 Q CA 1.884 57.697 55.803 0.017 0.000 0.851 127 Q CB 0.225 28.943 28.738 -0.033 0.000 0.928 127 Q HN 0.650 8.920 8.270 0.000 0.000 0.459 128 D N 0.052 120.470 120.400 0.031 0.000 2.224 128 D HA -0.101 4.538 4.640 -0.002 0.000 0.205 128 D C 1.367 177.678 176.300 0.019 0.000 0.965 128 D CA 0.682 54.700 54.000 0.031 0.000 0.852 128 D CB -0.019 40.810 40.800 0.048 0.000 0.947 128 D HN 0.060 8.430 8.370 0.000 0.000 0.494 129 K N -0.227 120.184 120.400 0.019 0.000 2.444 129 K HA 0.150 4.469 4.320 -0.002 0.000 0.193 129 K C 0.865 177.472 176.600 0.011 0.000 1.024 129 K CA 0.371 56.664 56.287 0.010 0.000 1.077 129 K CB 0.226 32.728 32.500 0.005 0.000 0.833 129 K HN 0.289 8.539 8.250 0.000 0.000 0.517 130 G N 2.267 111.077 108.800 0.017 0.000 2.176 130 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.252 130 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.252 130 G C -0.049 174.863 174.900 0.020 0.000 1.024 130 G CA 0.500 45.609 45.100 0.015 0.000 0.755 130 G HN 0.413 8.703 8.290 0.000 0.000 0.507 131 I N -2.650 117.942 120.570 0.036 0.000 2.571 131 I HA 0.790 4.959 4.170 -0.002 0.000 0.289 131 I C -0.553 175.617 176.117 0.088 0.000 1.115 131 I CA -0.923 60.409 61.300 0.052 0.000 1.045 131 I CB 2.303 40.328 38.000 0.041 0.000 1.238 131 I HN 0.103 8.313 8.210 0.000 0.000 0.424 132 T N 6.445 121.051 114.554 0.086 0.000 2.893 132 T HA 0.672 5.021 4.350 -0.002 0.000 0.293 132 T C -0.775 173.987 174.700 0.103 0.000 1.027 132 T CA -0.528 61.625 62.100 0.088 0.000 0.988 132 T CB 1.403 70.292 68.868 0.035 0.000 1.043 132 T HN 0.553 8.793 8.240 0.000 0.000 0.461 133 L N 4.338 125.636 121.223 0.126 0.000 2.343 133 L HA 0.543 4.882 4.340 -0.002 0.000 0.275 133 L C 0.526 177.438 176.870 0.070 0.000 1.056 133 L CA -1.159 53.757 54.840 0.126 0.000 0.804 133 L CB 1.077 43.247 42.059 0.185 0.000 1.203 133 L HN 0.731 8.961 8.230 0.000 0.000 0.440 134 D N -0.363 120.075 120.400 0.062 0.000 2.466 134 D HA 0.139 4.778 4.640 -0.002 0.000 0.262 134 D C 0.946 177.261 176.300 0.025 0.000 1.177 134 D CA -0.095 53.922 54.000 0.028 0.000 1.035 134 D CB 0.815 41.633 40.800 0.029 0.000 1.105 134 D HN 0.673 9.043 8.370 0.000 0.000 0.551 135 T N -2.255 112.299 114.554 0.000 0.000 2.639 135 T HA -0.038 4.311 4.350 -0.002 0.000 0.261 135 T C 0.598 175.304 174.700 0.009 0.000 1.053 135 T CA 1.447 63.543 62.100 -0.007 0.000 1.158 135 T CB -0.607 68.245 68.868 -0.026 0.000 0.863 135 T HN 0.702 8.942 8.240 0.000 0.000 0.413 136 D N 0.000 120.403 120.400 0.004 0.000 6.856 136 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 136 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 136 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 136 D HN 0.000 8.370 8.370 0.000 0.000 0.683