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 3bx8_1_E DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFHGKWYVV GLAGNRILRD DQHPMNMYAT DATA SEQUENCE IYELKEDKSY NVTSVISSHK KcEYTIATFV PGSQPGEFTL XXXXXXXXXT DATA SEQUENCE SYLVRVVSTD YNQYAVVFFK LAEXXXEFFA ITIYGRTKEL ASELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5 S C 0.000 174.615 174.600 0.025 0.000 1.055 5 S CA 0.000 58.214 58.200 0.023 0.000 1.107 5 S CB 0.000 63.216 63.200 0.027 0.000 0.593 6 D N 1.045 121.463 120.400 0.030 0.000 2.440 6 D HA 0.248 4.887 4.640 -0.002 0.000 0.216 6 D C -0.038 176.285 176.300 0.038 0.000 1.150 6 D CA -0.215 53.805 54.000 0.033 0.000 0.832 6 D CB 0.323 41.146 40.800 0.038 0.000 0.992 6 D HN 0.322 8.692 8.370 -0.000 0.000 0.502 7 L N 1.838 123.086 121.223 0.041 0.000 2.615 7 L HA 0.081 4.420 4.340 -0.002 0.000 0.271 7 L C -0.203 176.696 176.870 0.048 0.000 1.183 7 L CA 0.198 55.065 54.840 0.045 0.000 0.933 7 L CB -0.127 41.966 42.059 0.057 0.000 1.199 7 L HN 0.030 8.260 8.230 -0.000 0.000 0.487 8 I N 8.746 129.327 120.570 0.020 0.000 2.662 8 I HA 0.080 4.249 4.170 -0.002 0.000 0.285 8 I C -1.608 174.650 176.117 0.236 0.000 1.161 8 I CA -1.357 59.986 61.300 0.071 0.000 1.415 8 I CB -0.077 37.923 38.000 -0.000 0.000 1.385 8 I HN 0.590 8.800 8.210 -0.000 0.000 0.552 9 P HA 0.059 4.479 4.420 -0.000 0.000 0.269 9 P C -0.465 176.846 177.300 0.018 0.000 1.209 9 P CA -0.388 62.776 63.100 0.106 0.000 0.776 9 P CB 0.743 32.454 31.700 0.017 0.000 0.876 10 A N 4.721 127.501 122.820 -0.066 0.000 2.520 10 A HA 0.305 4.624 4.320 -0.002 0.000 0.245 10 A C -1.900 175.396 177.584 -0.479 0.000 1.072 10 A CA -0.789 50.967 52.037 -0.468 0.000 0.761 10 A CB -1.522 17.392 19.000 -0.145 0.000 1.004 10 A HN 0.426 8.576 8.150 -0.000 0.000 0.499 11 P HA 0.236 4.656 4.420 -0.000 0.000 0.272 11 P C -2.489 174.624 177.300 -0.312 0.000 1.223 11 P CA -0.976 61.867 63.100 -0.429 0.000 0.784 11 P CB 0.006 31.427 31.700 -0.466 0.000 0.923 12 P HA 0.060 4.480 4.420 -0.000 0.000 0.271 12 P C 0.546 177.702 177.300 -0.240 0.000 1.226 12 P CA -0.162 62.822 63.100 -0.194 0.000 0.765 12 P CB 0.627 32.239 31.700 -0.145 0.000 0.835 13 L N 3.128 124.201 121.223 -0.250 0.000 2.211 13 L HA -0.222 4.117 4.340 -0.002 0.000 0.216 13 L C 2.313 179.038 176.870 -0.241 0.000 1.092 13 L CA 1.938 56.593 54.840 -0.308 0.000 0.767 13 L CB -1.743 40.169 42.059 -0.245 0.000 0.894 13 L HN 0.362 8.592 8.230 -0.000 0.000 0.437 14 S N -1.053 114.542 115.700 -0.176 0.000 2.571 14 S HA -0.134 4.335 4.470 -0.002 0.000 0.245 14 S C 1.636 176.162 174.600 -0.123 0.000 0.976 14 S CA 0.863 58.984 58.200 -0.132 0.000 0.954 14 S CB -0.250 62.888 63.200 -0.105 0.000 0.756 14 S HN 0.513 8.823 8.310 -0.000 0.000 0.535 15 K N 0.349 120.654 120.400 -0.158 0.000 2.373 15 K HA 0.190 4.509 4.320 -0.002 0.000 0.200 15 K C -0.470 176.087 176.600 -0.073 0.000 1.054 15 K CA 0.144 56.360 56.287 -0.118 0.000 1.065 15 K CB 1.018 33.423 32.500 -0.158 0.000 0.886 15 K HN 0.108 8.358 8.250 -0.000 0.000 0.546 16 V N 4.225 124.035 119.914 -0.173 0.000 2.318 16 V HA 0.213 4.332 4.120 -0.002 0.000 0.271 16 V C -2.425 173.591 176.094 -0.130 0.000 1.030 16 V CA -2.047 60.171 62.300 -0.137 0.000 0.844 16 V CB 0.713 32.218 31.823 -0.531 0.000 1.015 16 V HN -0.001 8.189 8.190 -0.000 0.000 0.460 17 P HA 0.156 4.576 4.420 -0.000 0.000 0.269 17 P C -0.652 176.554 177.300 -0.157 0.000 1.209 17 P CA -0.285 62.737 63.100 -0.131 0.000 0.776 17 P CB 0.567 32.166 31.700 -0.169 0.000 0.876 18 L N 2.884 124.022 121.223 -0.142 0.000 2.445 18 L HA 0.320 4.659 4.340 -0.002 0.000 0.252 18 L C -0.399 176.398 176.870 -0.123 0.000 1.105 18 L CA -0.968 53.778 54.840 -0.157 0.000 0.943 18 L CB 0.161 42.124 42.059 -0.160 0.000 1.277 18 L HN 0.202 8.432 8.230 -0.000 0.000 0.465 19 Q N 2.213 121.938 119.800 -0.124 0.000 3.700 19 Q HA -0.172 4.167 4.340 -0.002 0.000 0.401 19 Q C -0.528 175.474 176.000 0.003 0.000 1.030 19 Q CA 1.425 57.189 55.803 -0.065 0.000 1.246 19 Q CB 0.202 28.889 28.738 -0.086 0.000 1.132 19 Q HN 0.685 8.955 8.270 -0.000 0.000 0.504 20 Q N 3.302 123.115 119.800 0.022 0.000 2.306 20 Q HA 0.168 4.507 4.340 -0.002 0.000 0.241 20 Q C -0.124 175.939 176.000 0.106 0.000 0.948 20 Q CA -0.346 55.486 55.803 0.048 0.000 0.886 20 Q CB 0.850 29.602 28.738 0.023 0.000 1.227 20 Q HN 0.813 9.083 8.270 -0.000 0.000 0.457 21 N N 1.129 119.891 118.700 0.105 0.000 2.727 21 N HA -0.220 4.519 4.740 -0.002 0.000 0.251 21 N C -1.031 174.594 175.510 0.191 0.000 1.040 21 N CA 0.602 53.719 53.050 0.112 0.000 0.712 21 N CB -1.417 37.118 38.487 0.080 0.000 0.912 21 N HN 0.484 8.864 8.380 -0.000 0.000 0.545 22 F N 1.679 121.677 119.950 0.079 0.000 2.533 22 F HA 0.100 4.626 4.527 -0.002 0.000 0.378 22 F C 0.596 176.472 175.800 0.127 0.000 1.070 22 F CA -0.177 57.914 58.000 0.151 0.000 1.172 22 F CB 0.550 39.590 39.000 0.066 0.000 1.085 22 F HN 0.020 8.320 8.300 -0.000 0.000 0.552 23 Q N 5.976 125.490 119.800 -0.476 0.000 2.509 23 Q HA 0.085 4.424 4.340 -0.002 0.000 0.230 23 Q C 0.601 176.127 176.000 -0.790 0.000 1.089 23 Q CA -0.242 55.172 55.803 -0.649 0.000 0.901 23 Q CB 0.529 28.835 28.738 -0.719 0.000 1.208 23 Q HN 0.754 9.024 8.270 -0.000 0.000 0.529 24 D N 0.142 120.028 120.400 -0.857 0.000 2.407 24 D HA -0.130 4.509 4.640 -0.002 0.000 0.234 24 D C 0.219 176.439 176.300 -0.133 0.000 1.029 24 D CA 0.553 54.345 54.000 -0.347 0.000 0.937 24 D CB 0.245 41.009 40.800 -0.060 0.000 0.882 24 D HN 0.099 8.469 8.370 -0.000 0.000 0.531 25 N N -0.375 118.132 118.700 -0.322 0.000 2.205 25 N HA 0.082 4.820 4.740 -0.002 0.000 0.201 25 N C 0.904 175.999 175.510 -0.693 0.000 1.128 25 N CA 0.124 52.890 53.050 -0.473 0.000 0.867 25 N CB 0.710 38.994 38.487 -0.339 0.000 0.996 25 N HN 0.399 8.779 8.380 -0.000 0.000 0.503 26 Q N -1.477 118.079 119.800 -0.405 0.000 2.288 26 Q HA 0.213 4.552 4.340 -0.002 0.000 0.256 26 Q C 0.680 176.886 176.000 0.343 0.000 0.835 26 Q CA -0.126 55.561 55.803 -0.192 0.000 0.958 26 Q CB 0.423 28.846 28.738 -0.524 0.000 1.125 26 Q HN 0.136 8.406 8.270 -0.000 0.000 0.513 27 F N 2.684 122.833 119.950 0.332 0.000 2.558 27 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 27 F C 1.224 177.380 175.800 0.593 0.000 1.119 27 F CA 0.198 58.596 58.000 0.664 0.000 1.451 27 F CB -0.075 39.325 39.000 0.667 0.000 1.091 27 F HN 0.063 8.363 8.300 -0.000 0.000 0.563 28 H N -0.978 118.232 119.070 0.232 0.000 2.830 28 H HA 0.456 5.011 4.556 -0.001 0.000 0.382 28 H C 0.940 176.186 175.328 -0.137 0.000 1.423 28 H CA -0.446 55.677 56.048 0.124 0.000 1.464 28 H CB 0.101 29.991 29.762 0.213 0.000 1.495 28 H HN 0.327 8.607 8.280 -0.000 0.000 0.617 29 G N 0.025 108.658 108.800 -0.279 0.000 2.466 29 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.316 29 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.316 29 G C -1.335 173.252 174.900 -0.521 0.000 1.270 29 G CA -0.512 44.285 45.100 -0.505 0.000 0.982 29 G HN 0.762 9.052 8.290 -0.000 0.000 0.506 30 K N -0.540 119.492 120.400 -0.614 0.000 2.183 30 K HA 0.529 4.848 4.320 -0.002 0.000 0.274 30 K C -1.059 175.067 176.600 -0.789 0.000 1.009 30 K CA -0.225 55.702 56.287 -0.599 0.000 0.888 30 K CB 1.511 33.701 32.500 -0.518 0.000 1.078 30 K HN 0.452 8.702 8.250 -0.000 0.000 0.459 31 W N 1.860 122.834 121.300 -0.544 0.000 2.785 31 W HA 0.315 4.974 4.660 -0.001 0.000 0.333 31 W C -0.721 175.550 176.519 -0.413 0.000 1.062 31 W CA -0.784 56.274 57.345 -0.479 0.000 1.233 31 W CB 1.129 30.129 29.460 -0.765 0.000 1.413 31 W HN 0.418 8.598 8.180 -0.000 0.000 0.489 32 Y N 1.514 121.965 120.300 0.252 0.000 2.323 32 Y HA 0.412 4.961 4.550 -0.003 0.000 0.331 32 Y C 0.344 176.343 175.900 0.164 0.000 1.092 32 Y CA -1.141 57.031 58.100 0.119 0.000 1.150 32 Y CB 1.029 39.541 38.460 0.086 0.000 1.200 32 Y HN -0.027 8.253 8.280 -0.000 0.000 0.472 33 V N 5.190 125.161 119.914 0.094 0.000 2.352 33 V HA 0.010 4.129 4.120 -0.002 0.000 0.253 33 V C 0.628 176.698 176.094 -0.040 0.000 1.083 33 V CA 0.082 62.326 62.300 -0.094 0.000 0.993 33 V CB 0.005 31.476 31.823 -0.588 0.000 1.111 33 V HN 0.838 9.028 8.190 -0.000 0.000 0.490 34 V N 4.031 123.930 119.914 -0.025 0.000 2.649 34 V HA 0.247 4.365 4.120 -0.002 0.000 0.248 34 V C 1.235 177.216 176.094 -0.188 0.000 1.054 34 V CA 1.453 63.744 62.300 -0.016 0.000 1.073 34 V CB 0.031 31.882 31.823 0.046 0.000 0.699 34 V HN 0.833 9.023 8.190 -0.000 0.000 0.463 35 G N -0.490 108.019 108.800 -0.485 0.000 2.682 35 G HA2 0.654 4.613 3.960 -0.002 0.000 0.300 35 G HA3 0.654 4.613 3.960 -0.002 0.000 0.300 35 G C -1.851 172.746 174.900 -0.505 0.000 1.391 35 G CA -0.323 44.251 45.100 -0.876 0.000 0.990 35 G HN 0.071 8.361 8.290 -0.000 0.000 0.501 36 L N 1.339 122.458 121.223 -0.175 0.000 2.470 36 L HA 0.825 5.164 4.340 -0.002 0.000 0.268 36 L C -0.592 176.375 176.870 0.161 0.000 0.964 36 L CA -0.832 54.048 54.840 0.066 0.000 0.839 36 L CB 1.888 43.974 42.059 0.044 0.000 1.276 36 L HN 0.832 9.062 8.230 -0.000 0.000 0.403 37 A N 3.126 126.072 122.820 0.211 0.000 2.475 37 A HA 1.007 5.326 4.320 -0.002 0.000 0.301 37 A C -0.595 176.993 177.584 0.007 0.000 1.059 37 A CA 0.046 52.130 52.037 0.078 0.000 0.710 37 A CB 2.005 20.980 19.000 -0.042 0.000 1.288 37 A HN 0.973 9.123 8.150 -0.000 0.000 0.408 38 G N 0.211 108.965 108.800 -0.077 0.000 2.466 38 G HA2 0.413 4.372 3.960 -0.002 0.000 0.291 38 G HA3 0.413 4.372 3.960 -0.002 0.000 0.291 38 G C -0.053 174.656 174.900 -0.318 0.000 1.460 38 G CA 0.041 44.964 45.100 -0.295 0.000 0.791 38 G HN 1.033 9.323 8.290 -0.000 0.000 0.505 39 N N -0.447 117.858 118.700 -0.657 0.000 2.512 39 N HA -0.061 4.678 4.740 -0.002 0.000 0.183 39 N C 1.216 176.695 175.510 -0.051 0.000 1.073 39 N CA 0.643 53.433 53.050 -0.433 0.000 0.911 39 N CB 0.146 38.371 38.487 -0.435 0.000 0.964 39 N HN 0.388 8.768 8.380 -0.000 0.000 0.447 40 R N -0.046 120.418 120.500 -0.061 0.000 2.397 40 R HA 0.291 4.630 4.340 -0.002 0.000 0.241 40 R C -0.154 176.113 176.300 -0.055 0.000 0.914 40 R CA -0.298 55.772 56.100 -0.050 0.000 1.071 40 R CB 0.674 30.877 30.300 -0.163 0.000 1.116 40 R HN 0.186 8.456 8.270 -0.000 0.000 0.524 41 I N 2.192 122.769 120.570 0.012 0.000 2.331 41 I HA 0.322 4.491 4.170 -0.002 0.000 0.292 41 I C 0.028 176.066 176.117 -0.132 0.000 0.998 41 I CA -0.689 60.590 61.300 -0.035 0.000 1.267 41 I CB 1.159 39.157 38.000 -0.005 0.000 1.386 41 I HN -0.138 8.072 8.210 -0.000 0.000 0.476 42 L N 6.162 127.283 121.223 -0.169 0.000 2.404 42 L HA 0.468 4.807 4.340 -0.002 0.000 0.272 42 L C 0.302 177.098 176.870 -0.123 0.000 0.980 42 L CA -0.651 54.040 54.840 -0.248 0.000 0.836 42 L CB 1.940 43.866 42.059 -0.222 0.000 1.238 42 L HN 0.570 8.800 8.230 -0.000 0.000 0.408 43 R N 2.502 122.946 120.500 -0.094 0.000 2.489 43 R HA 0.127 4.466 4.340 -0.002 0.000 0.287 43 R C -0.895 175.402 176.300 -0.006 0.000 1.053 43 R CA 0.194 56.286 56.100 -0.014 0.000 1.036 43 R CB 0.593 30.909 30.300 0.027 0.000 0.966 43 R HN 0.561 8.831 8.270 -0.000 0.000 0.432 44 D N 3.520 123.937 120.400 0.028 0.000 2.336 44 D HA 0.079 4.718 4.640 -0.002 0.000 0.248 44 D C -0.564 175.783 176.300 0.078 0.000 1.326 44 D CA -0.494 53.539 54.000 0.055 0.000 0.973 44 D CB 1.146 41.988 40.800 0.069 0.000 1.255 44 D HN 0.523 8.893 8.370 -0.000 0.000 0.558 45 D N 1.757 122.191 120.400 0.056 0.000 2.351 45 D HA -0.142 4.497 4.640 -0.002 0.000 0.216 45 D C 1.426 177.738 176.300 0.019 0.000 0.968 45 D CA 0.723 54.748 54.000 0.042 0.000 0.899 45 D CB 0.392 41.209 40.800 0.029 0.000 0.907 45 D HN 0.384 8.754 8.370 -0.000 0.000 0.514 46 Q N -0.255 119.562 119.800 0.029 0.000 2.398 46 Q HA -0.025 4.313 4.340 -0.002 0.000 0.204 46 Q C -0.251 175.596 176.000 -0.255 0.000 0.932 46 Q CA 0.844 56.601 55.803 -0.077 0.000 0.916 46 Q CB 0.179 28.894 28.738 -0.038 0.000 1.024 46 Q HN 0.313 8.583 8.270 -0.000 0.000 0.504 47 H N 0.170 119.242 119.070 0.003 0.000 2.379 47 H HA 0.297 4.852 4.556 -0.002 0.000 0.229 47 H C -2.331 173.001 175.328 0.008 0.000 1.423 47 H CA -1.991 54.059 56.048 0.003 0.000 1.375 47 H CB 0.528 30.288 29.762 -0.005 0.000 1.592 47 H HN 0.161 8.441 8.280 -0.000 0.000 0.507 48 P HA -0.040 4.380 4.420 -0.000 0.000 0.269 48 P C 0.006 177.349 177.300 0.072 0.000 1.209 48 P CA -0.304 62.839 63.100 0.072 0.000 0.776 48 P CB 1.302 33.033 31.700 0.052 0.000 0.876 49 M N 2.897 122.539 119.600 0.071 0.000 2.216 49 M HA 0.162 4.641 4.480 -0.002 0.000 0.356 49 M C 0.060 176.405 176.300 0.074 0.000 1.205 49 M CA -0.385 54.950 55.300 0.058 0.000 1.122 49 M CB 0.353 32.985 32.600 0.053 0.000 1.571 49 M HN 0.236 8.526 8.290 -0.000 0.000 0.464 50 N N 4.809 123.546 118.700 0.061 0.000 2.525 50 N HA 0.173 4.912 4.740 -0.002 0.000 0.271 50 N C -0.484 175.114 175.510 0.147 0.000 1.194 50 N CA -0.044 53.053 53.050 0.077 0.000 0.964 50 N CB 1.157 39.674 38.487 0.050 0.000 1.126 50 N HN 0.779 9.159 8.380 -0.000 0.000 0.452 51 M N 2.756 122.441 119.600 0.142 0.000 2.248 51 M HA 0.087 4.566 4.480 -0.002 0.000 0.337 51 M C -1.033 175.431 176.300 0.273 0.000 1.121 51 M CA 0.017 55.430 55.300 0.189 0.000 1.155 51 M CB 0.259 32.911 32.600 0.087 0.000 1.514 51 M HN 0.551 8.841 8.290 -0.000 0.000 0.452 52 Y N 2.295 122.644 120.300 0.083 0.000 2.665 52 Y HA 0.921 5.470 4.550 -0.002 0.000 0.336 52 Y C -1.416 174.559 175.900 0.126 0.000 1.085 52 Y CA -1.515 56.621 58.100 0.060 0.000 1.096 52 Y CB 0.685 39.141 38.460 -0.007 0.000 1.301 52 Y HN 0.741 9.021 8.280 -0.000 0.000 0.493 53 A N 0.322 123.183 122.820 0.068 0.000 2.423 53 A HA 0.870 5.189 4.320 -0.002 0.000 0.304 53 A C -1.154 176.343 177.584 -0.144 0.000 1.104 53 A CA -0.796 51.178 52.037 -0.105 0.000 0.757 53 A CB 1.397 20.294 19.000 -0.171 0.000 1.313 53 A HN 0.791 8.941 8.150 -0.000 0.000 0.423 54 T N 1.461 115.874 114.554 -0.234 0.000 2.881 54 T HA 0.558 4.907 4.350 -0.002 0.000 0.290 54 T C -0.760 173.679 174.700 -0.434 0.000 1.000 54 T CA 0.004 61.916 62.100 -0.313 0.000 0.978 54 T CB 0.726 69.437 68.868 -0.262 0.000 0.997 54 T HN 0.450 8.690 8.240 -0.000 0.000 0.443 55 I N 3.069 123.358 120.570 -0.468 0.000 2.378 55 I HA 0.387 4.556 4.170 -0.002 0.000 0.291 55 I C -1.128 174.696 176.117 -0.487 0.000 0.992 55 I CA -0.937 60.122 61.300 -0.402 0.000 1.154 55 I CB 1.345 39.185 38.000 -0.266 0.000 1.315 55 I HN 0.603 8.813 8.210 -0.000 0.000 0.448 56 Y N 4.522 124.657 120.300 -0.274 0.000 2.417 56 Y HA 0.356 4.905 4.550 -0.002 0.000 0.336 56 Y C -0.029 175.879 175.900 0.013 0.000 0.961 56 Y CA -0.592 57.345 58.100 -0.271 0.000 1.215 56 Y CB 1.010 39.090 38.460 -0.635 0.000 1.120 56 Y HN 0.476 8.756 8.280 -0.000 0.000 0.499 57 E N 3.873 124.229 120.200 0.260 0.000 2.092 57 E HA 0.271 4.620 4.350 -0.002 0.000 0.271 57 E C -0.835 175.999 176.600 0.390 0.000 0.919 57 E CA -0.574 55.984 56.400 0.264 0.000 0.760 57 E CB 1.365 31.125 29.700 0.098 0.000 1.106 57 E HN 0.555 8.915 8.360 -0.000 0.000 0.408 58 L N 3.907 125.357 121.223 0.380 0.000 2.534 58 L HA 0.080 4.419 4.340 -0.002 0.000 0.271 58 L C 0.088 177.006 176.870 0.080 0.000 1.178 58 L CA 0.584 55.499 54.840 0.125 0.000 0.907 58 L CB 0.235 42.323 42.059 0.049 0.000 1.164 58 L HN 0.425 8.655 8.230 -0.000 0.000 0.482 59 K N 2.849 123.276 120.400 0.045 0.000 2.148 59 K HA 0.149 4.468 4.320 -0.002 0.000 0.239 59 K C 0.749 177.364 176.600 0.025 0.000 1.018 59 K CA -0.918 55.399 56.287 0.049 0.000 0.923 59 K CB 0.855 33.395 32.500 0.067 0.000 1.117 59 K HN 0.460 8.710 8.250 -0.000 0.000 0.477 60 E N 1.493 121.710 120.200 0.028 0.000 2.051 60 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 60 E C 1.017 177.629 176.600 0.019 0.000 0.991 60 E CA 1.456 57.867 56.400 0.019 0.000 0.799 60 E CB -0.309 29.402 29.700 0.019 0.000 0.748 60 E HN 0.657 9.017 8.360 -0.000 0.000 0.449 61 D N 0.363 120.782 120.400 0.032 0.000 2.379 61 D HA -0.119 4.520 4.640 -0.002 0.000 0.243 61 D C 0.307 176.633 176.300 0.045 0.000 1.088 61 D CA 0.392 54.416 54.000 0.040 0.000 0.925 61 D CB -0.212 40.620 40.800 0.053 0.000 0.888 61 D HN 0.142 8.512 8.370 -0.000 0.000 0.529 62 K N -1.830 118.584 120.400 0.023 0.000 3.612 62 K HA -0.167 4.152 4.320 -0.002 0.000 0.274 62 K C 0.246 176.852 176.600 0.010 0.000 1.123 62 K CA 1.145 57.434 56.287 0.004 0.000 1.059 62 K CB -1.864 30.656 32.500 0.033 0.000 1.330 62 K HN 0.193 8.443 8.250 -0.000 0.000 0.477 63 S N -0.309 115.442 115.700 0.085 0.000 2.587 63 S HA 0.261 4.730 4.470 -0.002 0.000 0.260 63 S C -0.015 174.663 174.600 0.131 0.000 1.353 63 S CA -0.126 58.185 58.200 0.185 0.000 0.995 63 S CB 0.217 63.540 63.200 0.205 0.000 0.912 63 S HN 0.223 8.533 8.310 -0.000 0.000 0.568 64 Y N 0.293 120.758 120.300 0.275 0.000 2.429 64 Y HA 0.315 4.864 4.550 -0.002 0.000 0.342 64 Y C 0.425 176.382 175.900 0.095 0.000 1.004 64 Y CA -0.696 57.531 58.100 0.211 0.000 1.075 64 Y CB 1.345 39.971 38.460 0.278 0.000 1.214 64 Y HN 0.602 8.882 8.280 -0.000 0.000 0.455 65 N N 2.052 120.898 118.700 0.244 0.000 2.439 65 N HA 0.380 5.119 4.740 -0.002 0.000 0.249 65 N C -1.589 173.880 175.510 -0.067 0.000 1.003 65 N CA -0.384 52.702 53.050 0.059 0.000 0.942 65 N CB 1.043 39.559 38.487 0.050 0.000 1.115 65 N HN 0.185 8.565 8.380 -0.000 0.000 0.505 66 V N 2.608 122.366 119.914 -0.259 0.000 2.328 66 V HA 0.293 4.412 4.120 -0.002 0.000 0.278 66 V C 0.108 175.962 176.094 -0.400 0.000 1.021 66 V CA -0.521 61.459 62.300 -0.534 0.000 0.838 66 V CB 1.120 32.363 31.823 -0.967 0.000 0.999 66 V HN 0.565 8.755 8.190 -0.000 0.000 0.447 67 T N 3.514 117.861 114.554 -0.345 0.000 2.771 67 T HA 0.412 4.761 4.350 -0.002 0.000 0.281 67 T C 0.122 174.674 174.700 -0.246 0.000 0.982 67 T CA -0.303 61.667 62.100 -0.217 0.000 0.978 67 T CB 1.330 70.136 68.868 -0.103 0.000 0.930 67 T HN 0.576 8.816 8.240 -0.000 0.000 0.447 68 S N 2.241 117.827 115.700 -0.189 0.000 2.451 68 S HA 0.555 5.024 4.470 -0.002 0.000 0.301 68 S C -0.239 174.217 174.600 -0.240 0.000 1.116 68 S CA -0.712 57.401 58.200 -0.145 0.000 1.093 68 S CB 1.024 64.191 63.200 -0.055 0.000 1.017 68 S HN 0.500 8.810 8.310 -0.000 0.000 0.482 69 V N 5.399 125.155 119.914 -0.263 0.000 2.357 69 V HA 0.528 4.647 4.120 -0.002 0.000 0.284 69 V C -0.368 175.618 176.094 -0.181 0.000 1.018 69 V CA -0.427 61.593 62.300 -0.468 0.000 0.841 69 V CB 0.798 32.281 31.823 -0.567 0.000 0.991 69 V HN 0.771 8.961 8.190 -0.000 0.000 0.437 70 I N 2.820 123.278 120.570 -0.187 0.000 2.689 70 I HA 0.473 4.642 4.170 -0.002 0.000 0.299 70 I C -0.032 176.036 176.117 -0.083 0.000 1.059 70 I CA -0.512 60.733 61.300 -0.093 0.000 1.055 70 I CB 2.431 40.338 38.000 -0.155 0.000 1.243 70 I HN 0.544 8.754 8.210 -0.000 0.000 0.425 71 S N 2.939 118.611 115.700 -0.046 0.000 2.429 71 S HA 0.604 5.073 4.470 -0.002 0.000 0.302 71 S C -0.748 173.810 174.600 -0.070 0.000 1.115 71 S CA -0.183 57.997 58.200 -0.032 0.000 1.095 71 S CB 0.516 63.719 63.200 0.004 0.000 0.987 71 S HN 0.569 8.879 8.310 -0.000 0.000 0.474 72 S N 3.482 119.126 115.700 -0.093 0.000 2.614 72 S HA 0.405 4.874 4.470 -0.002 0.000 0.275 72 S C -1.023 173.500 174.600 -0.128 0.000 1.161 72 S CA -0.628 57.446 58.200 -0.209 0.000 0.969 72 S CB 0.587 63.556 63.200 -0.384 0.000 1.059 72 S HN 0.992 9.302 8.310 -0.000 0.000 0.482 73 H N 2.562 121.631 119.070 -0.001 0.000 2.756 73 H HA -0.157 4.398 4.556 -0.002 0.000 0.315 73 H C 0.404 175.736 175.328 0.006 0.000 1.210 73 H CA 0.562 56.611 56.048 0.002 0.000 1.150 73 H CB -1.211 28.550 29.762 -0.001 0.000 1.463 73 H HN 0.777 9.057 8.280 -0.000 0.000 0.427 74 K N -1.924 118.540 120.400 0.108 0.000 3.495 74 K HA -0.231 4.088 4.320 -0.002 0.000 0.315 74 K C -0.151 176.483 176.600 0.056 0.000 1.301 74 K CA 1.678 58.004 56.287 0.066 0.000 0.985 74 K CB -0.493 32.042 32.500 0.058 0.000 1.244 74 K HN 0.488 8.738 8.250 -0.000 0.000 0.433 75 K N 0.297 120.730 120.400 0.055 0.000 2.259 75 K HA 0.434 4.753 4.320 -0.002 0.000 0.249 75 K C -0.481 176.137 176.600 0.030 0.000 0.942 75 K CA -0.808 55.506 56.287 0.045 0.000 0.816 75 K CB 2.086 34.616 32.500 0.050 0.000 1.155 75 K HN 0.017 8.267 8.250 -0.000 0.000 0.428 76 c N 2.067 120.703 118.600 0.060 0.000 2.307 76 c HA 0.284 4.852 4.570 -0.002 0.000 0.340 76 c C -0.098 174.057 174.090 0.109 0.000 1.275 76 c CA -0.768 55.606 56.329 0.075 0.000 1.811 76 c CB -0.431 42.173 42.510 0.156 0.000 2.372 76 c HN 0.707 8.937 8.230 -0.000 0.000 0.531 77 E N 1.689 121.899 120.200 0.017 0.000 2.145 77 E HA 0.335 4.684 4.350 -0.002 0.000 0.270 77 E C -1.444 175.138 176.600 -0.030 0.000 0.906 77 E CA -0.224 56.196 56.400 0.034 0.000 0.761 77 E CB 1.295 30.972 29.700 -0.039 0.000 1.116 77 E HN 0.639 8.999 8.360 -0.000 0.000 0.408 78 Y N 1.569 121.845 120.300 -0.041 0.000 2.328 78 Y HA 0.276 4.825 4.550 -0.002 0.000 0.337 78 Y C 0.535 176.402 175.900 -0.054 0.000 1.008 78 Y CA -0.492 57.580 58.100 -0.047 0.000 1.129 78 Y CB 1.726 40.159 38.460 -0.045 0.000 1.185 78 Y HN 0.400 8.680 8.280 -0.000 0.000 0.476 79 T N 1.879 116.447 114.554 0.023 0.000 2.906 79 T HA 0.827 5.176 4.350 -0.002 0.000 0.295 79 T C -0.835 173.841 174.700 -0.039 0.000 1.061 79 T CA -0.792 61.302 62.100 -0.010 0.000 1.000 79 T CB 1.698 70.537 68.868 -0.048 0.000 1.103 79 T HN 0.437 8.677 8.240 -0.000 0.000 0.486 80 I N 0.874 121.417 120.570 -0.045 0.000 2.689 80 I HA 0.790 4.959 4.170 -0.002 0.000 0.299 80 I C -0.242 175.818 176.117 -0.095 0.000 1.059 80 I CA -1.352 59.901 61.300 -0.078 0.000 1.055 80 I CB 2.146 40.119 38.000 -0.045 0.000 1.243 80 I HN 1.033 9.243 8.210 -0.000 0.000 0.425 81 A N 2.301 125.026 122.820 -0.158 0.000 2.556 81 A HA 0.870 5.189 4.320 -0.002 0.000 0.294 81 A C -0.708 176.780 177.584 -0.160 0.000 1.091 81 A CA -0.623 51.325 52.037 -0.149 0.000 0.704 81 A CB 1.860 20.740 19.000 -0.199 0.000 1.300 81 A HN 0.683 8.833 8.150 -0.000 0.000 0.406 82 T N -0.651 113.895 114.554 -0.014 0.000 2.770 82 T HA 0.644 4.993 4.350 -0.002 0.000 0.283 82 T C -0.716 174.183 174.700 0.331 0.000 0.988 82 T CA -0.148 62.009 62.100 0.095 0.000 0.957 82 T CB 0.189 69.129 68.868 0.120 0.000 0.930 82 T HN 0.350 8.590 8.240 -0.000 0.000 0.443 83 F N 2.595 122.688 119.950 0.238 0.000 2.371 83 F HA 0.400 4.926 4.527 -0.001 0.000 0.363 83 F C 0.193 176.248 175.800 0.424 0.000 1.122 83 F CA -1.237 56.951 58.000 0.315 0.000 1.129 83 F CB 1.274 40.418 39.000 0.239 0.000 1.173 83 F HN 0.292 8.592 8.300 -0.000 0.000 0.489 84 V N 5.814 126.067 119.914 0.566 0.000 2.465 84 V HA 0.180 4.299 4.120 -0.002 0.000 0.279 84 V C -2.041 174.319 176.094 0.444 0.000 1.045 84 V CA -2.155 60.401 62.300 0.426 0.000 0.938 84 V CB 1.101 33.084 31.823 0.266 0.000 0.986 84 V HN 0.517 8.707 8.190 -0.000 0.000 0.467 85 P HA 0.073 4.493 4.420 -0.000 0.000 0.263 85 P C 0.426 177.703 177.300 -0.038 0.000 1.175 85 P CA 0.721 63.843 63.100 0.037 0.000 0.761 85 P CB 0.529 32.250 31.700 0.035 0.000 0.794 86 G N 0.950 109.630 108.800 -0.200 0.000 2.773 86 G HA2 0.234 4.193 3.960 -0.002 0.000 0.186 86 G HA3 0.234 4.193 3.960 -0.002 0.000 0.186 86 G C 1.220 176.052 174.900 -0.113 0.000 1.411 86 G CA 0.191 45.222 45.100 -0.115 0.000 1.054 86 G HN 0.443 8.733 8.290 -0.000 0.000 0.579 87 S N -1.385 114.255 115.700 -0.099 0.000 2.383 87 S HA 0.030 4.498 4.470 -0.002 0.000 0.227 87 S C 0.966 175.506 174.600 -0.100 0.000 1.026 87 S CA 0.945 59.097 58.200 -0.081 0.000 0.981 87 S CB -0.219 62.941 63.200 -0.068 0.000 0.818 87 S HN 0.562 8.872 8.310 -0.000 0.000 0.472 88 Q N 0.975 120.689 119.800 -0.144 0.000 2.416 88 Q HA 0.539 4.878 4.340 -0.002 0.000 0.279 88 Q C -3.080 172.794 176.000 -0.209 0.000 1.101 88 Q CA -2.774 52.943 55.803 -0.143 0.000 0.830 88 Q CB 1.274 29.932 28.738 -0.134 0.000 1.402 88 Q HN 0.083 8.353 8.270 -0.000 0.000 0.445 89 P HA 0.101 4.521 4.420 -0.000 0.000 0.269 89 P C 0.105 177.255 177.300 -0.251 0.000 1.252 89 P CA 0.752 63.824 63.100 -0.047 0.000 0.780 89 P CB 0.250 32.021 31.700 0.119 0.000 0.829 90 G N 2.229 110.569 108.800 -0.768 0.000 2.168 90 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.197 90 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.197 90 G C -0.103 174.326 174.900 -0.785 0.000 0.997 90 G CA -0.455 43.775 45.100 -1.449 0.000 0.658 90 G HN 0.556 8.846 8.290 -0.000 0.000 0.513 91 E N -0.027 119.672 120.200 -0.836 0.000 2.191 91 E HA 0.705 5.054 4.350 -0.002 0.000 0.263 91 E C -0.578 175.605 176.600 -0.695 0.000 0.881 91 E CA -0.855 55.239 56.400 -0.509 0.000 0.757 91 E CB 0.940 30.443 29.700 -0.328 0.000 1.147 91 E HN 0.089 8.449 8.360 -0.000 0.000 0.414 92 F N 0.997 120.884 119.950 -0.106 0.000 2.740 92 F HA 0.659 5.185 4.527 -0.001 0.000 0.357 92 F C 0.535 176.327 175.800 -0.013 0.000 1.141 92 F CA -0.698 57.291 58.000 -0.018 0.000 1.044 92 F CB 1.951 40.974 39.000 0.039 0.000 1.430 92 F HN 0.350 8.650 8.300 -0.000 0.000 0.518 93 T N -0.402 114.330 114.554 0.297 0.000 2.671 93 T HA 0.672 5.021 4.350 -0.002 0.000 0.300 93 T C -1.355 173.528 174.700 0.306 0.000 1.238 93 T CA -0.542 61.717 62.100 0.264 0.000 1.020 93 T CB 0.880 69.860 68.868 0.186 0.000 1.503 93 T HN 0.485 8.725 8.240 -0.000 0.000 0.497 105 S N -0.287 115.479 115.700 0.111 0.000 2.605 105 S HA 0.491 4.960 4.470 -0.002 0.000 0.324 105 S C -2.470 172.217 174.600 0.144 0.000 0.978 105 S CA -0.760 57.503 58.200 0.106 0.000 0.864 105 S CB 0.465 63.698 63.200 0.054 0.000 1.095 105 S HN 1.068 9.378 8.310 -0.000 0.000 0.460 106 Y N 5.193 125.514 120.300 0.034 0.000 2.406 106 Y HA 0.769 5.318 4.550 -0.002 0.000 0.340 106 Y C -1.364 174.548 175.900 0.019 0.000 0.975 106 Y CA -0.642 57.474 58.100 0.027 0.000 1.056 106 Y CB 1.209 39.715 38.460 0.077 0.000 1.210 106 Y HN 0.720 9.000 8.280 -0.000 0.000 0.448 107 L N 6.533 127.602 121.223 -0.257 0.000 2.408 107 L HA 0.782 5.121 4.340 -0.002 0.000 0.268 107 L C -1.291 175.458 176.870 -0.202 0.000 0.986 107 L CA -1.198 53.575 54.840 -0.111 0.000 0.820 107 L CB 2.169 44.197 42.059 -0.051 0.000 1.303 107 L HN 0.346 8.576 8.230 -0.000 0.000 0.411 108 V N 2.295 122.157 119.914 -0.087 0.000 2.823 108 V HA 0.661 4.780 4.120 -0.002 0.000 0.312 108 V C -0.568 175.474 176.094 -0.086 0.000 1.072 108 V CA -0.742 61.464 62.300 -0.156 0.000 0.937 108 V CB 2.321 34.008 31.823 -0.227 0.000 1.013 108 V HN 0.793 8.983 8.190 -0.000 0.000 0.430 109 R N 2.193 122.601 120.500 -0.153 0.000 2.518 109 R HA 0.489 4.828 4.340 -0.002 0.000 0.287 109 R C -1.897 174.259 176.300 -0.241 0.000 1.135 109 R CA -0.480 55.517 56.100 -0.173 0.000 0.967 109 R CB 1.990 32.207 30.300 -0.138 0.000 1.212 109 R HN 0.529 8.799 8.270 -0.000 0.000 0.422 110 V N 6.176 125.876 119.914 -0.357 0.000 2.302 110 V HA -0.004 4.115 4.120 -0.002 0.000 0.244 110 V C 1.718 177.634 176.094 -0.296 0.000 1.160 110 V CA 0.014 62.063 62.300 -0.417 0.000 1.127 110 V CB 0.475 31.874 31.823 -0.706 0.000 1.253 110 V HN 0.705 8.895 8.190 -0.000 0.000 0.496 111 V N 2.850 122.646 119.914 -0.198 0.000 2.250 111 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 111 V C 1.110 177.090 176.094 -0.189 0.000 1.060 111 V CA 2.207 64.397 62.300 -0.183 0.000 1.030 111 V CB -0.304 31.418 31.823 -0.168 0.000 0.643 111 V HN 0.834 9.024 8.190 -0.000 0.000 0.445 112 S N -2.311 113.300 115.700 -0.149 0.000 2.542 112 S HA 0.542 5.011 4.470 -0.002 0.000 0.276 112 S C -0.883 173.667 174.600 -0.084 0.000 1.148 112 S CA 0.218 58.372 58.200 -0.077 0.000 0.886 112 S CB 2.121 65.323 63.200 0.003 0.000 1.109 112 S HN 0.513 8.823 8.310 -0.000 0.000 0.458 113 T N 1.472 115.828 114.554 -0.331 0.000 2.977 113 T HA 0.389 4.738 4.350 -0.002 0.000 0.345 113 T C -1.315 172.882 174.700 -0.838 0.000 1.562 113 T CA -0.232 61.374 62.100 -0.823 0.000 1.090 113 T CB 1.346 69.810 68.868 -0.673 0.000 1.383 113 T HN 0.756 8.996 8.240 -0.000 0.000 0.484 114 D N 2.213 122.075 120.400 -0.896 0.000 2.368 114 D HA 0.068 4.707 4.640 -0.002 0.000 0.218 114 D C 0.598 176.898 176.300 0.000 0.000 1.112 114 D CA -0.158 53.658 54.000 -0.307 0.000 0.834 114 D CB -0.254 40.480 40.800 -0.110 0.000 0.953 114 D HN 0.705 9.075 8.370 -0.000 0.000 0.505 115 Y N 0.706 121.077 120.300 0.119 0.000 4.522 115 Y HA -0.399 4.149 4.550 -0.002 0.000 0.299 115 Y C 1.070 177.137 175.900 0.279 0.000 1.035 115 Y CA 1.801 60.100 58.100 0.332 0.000 2.036 115 Y CB -2.247 36.337 38.460 0.207 0.000 1.132 115 Y HN 0.463 8.743 8.280 -0.000 0.000 0.471 116 N N -1.437 117.446 118.700 0.306 0.000 2.143 116 N HA 0.196 4.935 4.740 -0.002 0.000 0.222 116 N C 0.980 176.596 175.510 0.177 0.000 1.264 116 N CA 0.537 53.689 53.050 0.171 0.000 0.897 116 N CB 0.457 39.022 38.487 0.130 0.000 1.092 116 N HN 0.593 8.973 8.380 -0.000 0.000 0.516 117 Q N -0.794 119.172 119.800 0.277 0.000 2.462 117 Q HA 0.168 4.507 4.340 -0.002 0.000 0.194 117 Q C -0.756 175.539 176.000 0.492 0.000 0.694 117 Q CA -0.105 55.888 55.803 0.317 0.000 0.873 117 Q CB 0.484 29.395 28.738 0.287 0.000 1.261 117 Q HN 0.369 8.639 8.270 -0.000 0.000 0.531 118 Y N -0.955 119.554 120.300 0.348 0.000 2.662 118 Y HA 0.853 5.402 4.550 -0.002 0.000 0.335 118 Y C -1.434 174.456 175.900 -0.017 0.000 1.066 118 Y CA -0.852 57.374 58.100 0.210 0.000 1.116 118 Y CB 1.573 40.090 38.460 0.095 0.000 1.308 118 Y HN 0.061 8.341 8.280 -0.000 0.000 0.502 119 A N 1.099 123.868 122.820 -0.085 0.000 2.547 119 A HA 0.596 4.915 4.320 -0.002 0.000 0.298 119 A C -2.387 175.189 177.584 -0.013 0.000 1.062 119 A CA -0.585 51.278 52.037 -0.290 0.000 0.748 119 A CB 0.954 19.497 19.000 -0.761 0.000 1.288 119 A HN 0.827 8.977 8.150 -0.000 0.000 0.396 120 V N 2.643 122.578 119.914 0.035 0.000 2.384 120 V HA 0.631 4.750 4.120 -0.002 0.000 0.287 120 V C -0.339 175.727 176.094 -0.047 0.000 1.020 120 V CA -0.478 61.835 62.300 0.023 0.000 0.850 120 V CB 1.473 33.350 31.823 0.089 0.000 0.987 120 V HN 0.787 8.977 8.190 -0.000 0.000 0.436 121 V N 5.191 125.067 119.914 -0.064 0.000 2.735 121 V HA 0.525 4.644 4.120 -0.002 0.000 0.310 121 V C -0.724 175.231 176.094 -0.230 0.000 1.061 121 V CA -0.751 61.433 62.300 -0.195 0.000 0.913 121 V CB 2.012 33.714 31.823 -0.201 0.000 1.005 121 V HN 0.709 8.899 8.190 -0.000 0.000 0.428 122 F N 4.554 124.229 119.950 -0.458 0.000 2.450 122 F HA 0.845 5.371 4.527 -0.002 0.000 0.332 122 F C -1.159 174.269 175.800 -0.621 0.000 1.093 122 F CA -0.839 56.987 58.000 -0.290 0.000 1.003 122 F CB 1.205 40.146 39.000 -0.099 0.000 1.151 122 F HN 0.355 8.655 8.300 -0.000 0.000 0.474 123 F N 4.165 123.662 119.950 -0.754 0.000 2.576 123 F HA 0.571 5.097 4.527 -0.002 0.000 0.313 123 F C -0.614 174.568 175.800 -1.030 0.000 1.078 123 F CA -0.981 56.634 58.000 -0.642 0.000 0.921 123 F CB 2.235 41.084 39.000 -0.251 0.000 1.232 123 F HN 0.390 8.690 8.300 -0.000 0.000 0.459 124 K N 2.393 122.335 120.400 -0.763 0.000 2.543 124 K HA 0.644 4.963 4.320 -0.002 0.000 0.255 124 K C -2.433 173.722 176.600 -0.740 0.000 0.934 124 K CA -0.782 55.095 56.287 -0.683 0.000 0.810 124 K CB 2.310 34.672 32.500 -0.229 0.000 1.315 124 K HN 0.624 8.874 8.250 -0.000 0.000 0.433 125 L N 3.616 124.423 121.223 -0.692 0.000 2.377 125 L HA 0.640 4.979 4.340 -0.002 0.000 0.270 125 L C -1.206 175.587 176.870 -0.128 0.000 0.991 125 L CA -0.156 54.482 54.840 -0.336 0.000 0.851 125 L CB 1.231 43.149 42.059 -0.235 0.000 1.218 125 L HN 0.700 8.930 8.230 -0.000 0.000 0.420 126 A N 4.053 126.847 122.820 -0.044 0.000 2.331 126 A HA 0.726 5.045 4.320 -0.002 0.000 0.283 126 A C 0.109 177.718 177.584 0.042 0.000 1.142 126 A CA 0.009 52.047 52.037 0.003 0.000 0.812 126 A CB 0.099 19.099 19.000 0.001 0.000 1.074 126 A HN 0.885 9.035 8.150 -0.000 0.000 0.497 132 F N -1.103 118.877 119.950 0.050 0.000 3.174 132 F HA 0.701 5.227 4.527 -0.002 0.000 0.333 132 F C -2.345 173.495 175.800 0.067 0.000 1.090 132 F CA -1.407 56.602 58.000 0.015 0.000 0.853 132 F CB 0.470 39.428 39.000 -0.071 0.000 1.463 132 F HN 0.669 8.969 8.300 -0.000 0.000 0.451 133 F N 0.074 119.962 119.950 -0.103 0.000 2.631 133 F HA 1.037 5.563 4.527 -0.002 0.000 0.308 133 F C -1.049 174.716 175.800 -0.058 0.000 1.097 133 F CA -0.996 56.789 58.000 -0.359 0.000 0.952 133 F CB 1.562 40.393 39.000 -0.282 0.000 1.307 133 F HN 1.354 9.654 8.300 -0.000 0.000 0.450 134 A N 2.708 125.478 122.820 -0.083 0.000 2.610 134 A HA 0.863 5.182 4.320 -0.002 0.000 0.291 134 A C -1.602 176.095 177.584 0.188 0.000 1.086 134 A CA -0.498 51.574 52.037 0.058 0.000 0.677 134 A CB 1.684 20.797 19.000 0.188 0.000 1.278 134 A HN 1.587 9.737 8.150 -0.000 0.000 0.414 135 I N -1.384 119.353 120.570 0.278 0.000 2.865 135 I HA 0.942 5.111 4.170 -0.002 0.000 0.302 135 I C -0.424 175.936 176.117 0.405 0.000 1.140 135 I CA -0.476 61.062 61.300 0.397 0.000 1.021 135 I CB 2.547 40.817 38.000 0.451 0.000 1.233 135 I HN 0.900 9.110 8.210 -0.000 0.000 0.427 136 T N 2.236 116.957 114.554 0.278 0.000 2.896 136 T HA 0.636 4.985 4.350 -0.002 0.000 0.297 136 T C -0.934 173.567 174.700 -0.332 0.000 1.108 136 T CA -0.669 61.377 62.100 -0.091 0.000 1.004 136 T CB 2.086 70.757 68.868 -0.329 0.000 1.159 136 T HN 0.815 9.055 8.240 -0.000 0.000 0.499 137 I N 2.683 122.864 120.570 -0.649 0.000 2.464 137 I HA 0.422 4.591 4.170 -0.002 0.000 0.277 137 I C -1.328 174.626 176.117 -0.272 0.000 1.040 137 I CA -1.065 59.935 61.300 -0.499 0.000 1.153 137 I CB 0.229 37.773 38.000 -0.761 0.000 1.274 137 I HN 0.669 8.879 8.210 -0.000 0.000 0.469 138 Y N 4.838 125.065 120.300 -0.122 0.000 2.480 138 Y HA 0.473 5.022 4.550 -0.002 0.000 0.338 138 Y C 1.097 177.109 175.900 0.187 0.000 1.220 138 Y CA -0.231 57.851 58.100 -0.031 0.000 1.430 138 Y CB 1.034 39.291 38.460 -0.339 0.000 1.311 138 Y HN 0.533 8.813 8.280 -0.000 0.000 0.575 139 G N 1.982 111.149 108.800 0.610 0.000 2.609 139 G HA2 0.410 4.369 3.960 -0.002 0.000 0.308 139 G HA3 0.410 4.369 3.960 -0.002 0.000 0.308 139 G C 0.306 175.588 174.900 0.637 0.000 1.369 139 G CA -0.804 44.640 45.100 0.574 0.000 0.958 139 G HN 0.589 8.879 8.290 -0.000 0.000 0.499 140 R N 0.670 121.471 120.500 0.501 0.000 2.127 140 R HA -0.043 4.296 4.340 -0.002 0.000 0.238 140 R C 1.862 178.295 176.300 0.221 0.000 1.134 140 R CA 2.131 58.280 56.100 0.081 0.000 0.975 140 R CB -0.224 30.083 30.300 0.011 0.000 0.865 140 R HN 0.680 8.950 8.270 -0.000 0.000 0.447 141 T N -3.666 111.077 114.554 0.314 0.000 2.844 141 T HA 0.346 4.695 4.350 -0.002 0.000 0.274 141 T C 0.499 175.321 174.700 0.202 0.000 0.991 141 T CA -0.859 61.405 62.100 0.273 0.000 0.983 141 T CB 1.144 70.090 68.868 0.130 0.000 1.310 141 T HN -0.050 8.190 8.240 -0.000 0.000 0.596 142 K N 0.388 120.719 120.400 -0.116 0.000 2.417 142 K HA 0.239 4.558 4.320 -0.002 0.000 0.196 142 K C -0.217 176.355 176.600 -0.047 0.000 1.023 142 K CA 0.246 56.387 56.287 -0.244 0.000 1.122 142 K CB 0.215 32.443 32.500 -0.453 0.000 0.850 142 K HN 0.558 8.808 8.250 -0.000 0.000 0.521 143 E N 1.063 121.283 120.200 0.033 0.000 2.307 143 E HA 0.265 4.614 4.350 -0.002 0.000 0.280 143 E C -1.149 175.509 176.600 0.097 0.000 0.900 143 E CA -0.319 56.116 56.400 0.059 0.000 0.790 143 E CB 2.018 31.736 29.700 0.031 0.000 1.261 143 E HN -0.018 8.342 8.360 -0.000 0.000 0.405 144 L N 1.332 122.624 121.223 0.115 0.000 2.358 144 L HA 0.637 4.975 4.340 -0.002 0.000 0.268 144 L C 0.388 177.314 176.870 0.094 0.000 1.032 144 L CA -1.027 53.888 54.840 0.126 0.000 0.805 144 L CB 1.266 43.410 42.059 0.142 0.000 1.253 144 L HN 0.593 8.823 8.230 -0.000 0.000 0.452 145 A N 0.900 123.773 122.820 0.088 0.000 2.522 145 A HA 0.046 4.365 4.320 -0.002 0.000 0.256 145 A C 1.399 179.012 177.584 0.049 0.000 1.086 145 A CA 0.583 52.657 52.037 0.062 0.000 0.763 145 A CB 0.412 19.448 19.000 0.060 0.000 1.024 145 A HN 0.883 9.033 8.150 -0.000 0.000 0.502 146 S N 1.950 117.669 115.700 0.033 0.000 2.422 146 S HA -0.283 4.186 4.470 -0.002 0.000 0.241 146 S C 1.626 176.243 174.600 0.028 0.000 1.076 146 S CA 2.486 60.696 58.200 0.017 0.000 1.066 146 S CB -0.405 62.795 63.200 0.001 0.000 0.890 146 S HN 0.829 9.139 8.310 -0.000 0.000 0.465 147 E N 0.230 120.446 120.200 0.027 0.000 2.072 147 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 147 E C 2.209 178.826 176.600 0.028 0.000 0.985 147 E CA 1.354 57.769 56.400 0.025 0.000 0.801 147 E CB -0.275 29.435 29.700 0.016 0.000 0.750 147 E HN 0.517 8.877 8.360 -0.000 0.000 0.452 148 L N 1.095 122.326 121.223 0.012 0.000 2.079 148 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 148 L C 2.331 179.251 176.870 0.084 0.000 1.081 148 L CA 1.369 56.190 54.840 -0.031 0.000 0.752 148 L CB -0.325 41.684 42.059 -0.084 0.000 0.896 148 L HN 0.069 8.299 8.230 -0.000 0.000 0.433 149 K N 0.001 120.498 120.400 0.161 0.000 2.002 149 K HA -0.180 4.138 4.320 -0.002 0.000 0.209 149 K C 1.979 178.800 176.600 0.369 0.000 1.048 149 K CA 1.475 57.977 56.287 0.358 0.000 0.930 149 K CB -0.215 32.466 32.500 0.303 0.000 0.714 149 K HN 0.321 8.571 8.250 -0.000 0.000 0.438 150 E N 0.884 121.197 120.200 0.187 0.000 2.097 150 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 150 E C 1.848 178.536 176.600 0.146 0.000 1.000 150 E CA 1.137 57.621 56.400 0.140 0.000 0.804 150 E CB -0.133 29.609 29.700 0.069 0.000 0.740 150 E HN 0.271 8.631 8.360 -0.000 0.000 0.454 151 N N 0.376 119.153 118.700 0.130 0.000 2.223 151 N HA -0.154 4.584 4.740 -0.002 0.000 0.185 151 N C 1.552 177.175 175.510 0.189 0.000 1.016 151 N CA 0.790 53.906 53.050 0.110 0.000 0.863 151 N CB -0.381 38.127 38.487 0.035 0.000 0.983 151 N HN 0.190 8.570 8.380 -0.000 0.000 0.429 152 F N 1.530 121.542 119.950 0.103 0.000 2.134 152 F HA -0.039 4.487 4.527 -0.001 0.000 0.299 152 F C 2.043 177.960 175.800 0.195 0.000 1.097 152 F CA 1.041 59.135 58.000 0.155 0.000 1.264 152 F CB -0.107 38.971 39.000 0.129 0.000 1.001 152 F HN -0.098 8.202 8.300 -0.000 0.000 0.479 153 I N 0.393 121.005 120.570 0.069 0.000 2.226 153 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 153 I C 2.472 178.557 176.117 -0.053 0.000 1.100 153 I CA 1.317 62.591 61.300 -0.044 0.000 1.374 153 I CB -0.525 37.559 38.000 0.139 0.000 1.057 153 I HN 0.113 8.323 8.210 -0.000 0.000 0.413 154 R N 0.017 120.538 120.500 0.033 0.000 2.081 154 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 154 R C 2.347 178.678 176.300 0.051 0.000 1.131 154 R CA 1.602 57.727 56.100 0.042 0.000 0.960 154 R CB -0.506 29.835 30.300 0.069 0.000 0.856 154 R HN 0.239 8.509 8.270 -0.000 0.000 0.436 155 F N 1.611 121.513 119.950 -0.080 0.000 2.186 155 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 155 F C 2.116 177.851 175.800 -0.108 0.000 1.090 155 F CA 1.208 59.162 58.000 -0.076 0.000 1.307 155 F CB -0.237 38.739 39.000 -0.040 0.000 1.019 155 F HN -0.144 8.156 8.300 -0.000 0.000 0.489 156 S N 0.471 115.979 115.700 -0.320 0.000 2.356 156 S HA -0.208 4.261 4.470 -0.002 0.000 0.223 156 S C 1.950 176.405 174.600 -0.242 0.000 1.032 156 S CA 1.583 59.556 58.200 -0.379 0.000 1.005 156 S CB -0.315 62.619 63.200 -0.443 0.000 0.867 156 S HN 0.397 8.707 8.310 -0.000 0.000 0.449 157 K N 1.484 121.787 120.400 -0.162 0.000 2.057 157 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 157 K C 2.510 179.042 176.600 -0.114 0.000 1.049 157 K CA 1.487 57.715 56.287 -0.098 0.000 0.931 157 K CB -0.351 32.119 32.500 -0.051 0.000 0.714 157 K HN 0.482 8.732 8.250 -0.000 0.000 0.440 158 S N 1.044 116.661 115.700 -0.139 0.000 2.465 158 S HA -0.094 4.375 4.470 -0.002 0.000 0.241 158 S C 1.630 176.112 174.600 -0.198 0.000 1.000 158 S CA 0.889 59.010 58.200 -0.132 0.000 0.964 158 S CB -0.312 62.841 63.200 -0.080 0.000 0.763 158 S HN 0.228 8.538 8.310 -0.000 0.000 0.512 159 L N 0.695 121.754 121.223 -0.273 0.000 2.628 159 L HA 0.380 4.718 4.340 -0.002 0.000 0.229 159 L C 1.655 178.449 176.870 -0.127 0.000 1.137 159 L CA 0.275 54.958 54.840 -0.261 0.000 0.909 159 L CB -0.210 41.651 42.059 -0.330 0.000 1.137 159 L HN 0.580 8.810 8.230 -0.000 0.000 0.470 160 G N 0.544 109.291 108.800 -0.088 0.000 2.141 160 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.231 160 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.231 160 G C 0.026 174.916 174.900 -0.017 0.000 0.984 160 G CA -0.411 44.666 45.100 -0.038 0.000 0.660 160 G HN 0.201 8.491 8.290 -0.000 0.000 0.525 161 L N 2.428 123.635 121.223 -0.028 0.000 2.262 161 L HA 0.424 4.763 4.340 -0.002 0.000 0.288 161 L C -1.503 175.353 176.870 -0.024 0.000 1.035 161 L CA -2.147 52.659 54.840 -0.057 0.000 0.820 161 L CB 1.454 43.483 42.059 -0.050 0.000 1.204 161 L HN -0.019 8.211 8.230 -0.000 0.000 0.424 162 P HA 0.029 4.449 4.420 -0.000 0.000 0.274 162 P C 0.335 177.689 177.300 0.089 0.000 1.256 162 P CA -0.385 62.749 63.100 0.058 0.000 0.795 162 P CB 1.180 32.932 31.700 0.087 0.000 1.038 163 E N 0.947 121.189 120.200 0.070 0.000 2.209 163 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 163 E C 1.559 178.211 176.600 0.088 0.000 0.993 163 E CA 1.316 57.764 56.400 0.080 0.000 0.819 163 E CB -0.315 29.426 29.700 0.068 0.000 0.745 163 E HN 0.416 8.776 8.360 -0.000 0.000 0.477 164 N N -0.337 118.406 118.700 0.071 0.000 2.571 164 N HA -0.175 4.564 4.740 -0.002 0.000 0.189 164 N C 0.527 175.994 175.510 -0.071 0.000 1.154 164 N CA 0.781 53.833 53.050 0.004 0.000 0.907 164 N CB -0.122 38.344 38.487 -0.035 0.000 0.977 164 N HN 0.340 8.720 8.380 -0.000 0.000 0.449 165 H N -0.011 119.059 119.070 0.001 0.000 2.487 165 H HA 0.394 4.949 4.556 -0.002 0.000 0.290 165 H C -0.225 175.092 175.328 -0.019 0.000 1.081 165 H CA -0.157 55.877 56.048 -0.025 0.000 1.116 165 H CB 0.748 30.480 29.762 -0.051 0.000 1.560 165 H HN 0.189 8.469 8.280 -0.000 0.000 0.548 166 I N 1.646 122.277 120.570 0.102 0.000 2.466 166 I HA 0.228 4.396 4.170 -0.002 0.000 0.289 166 I C -0.321 175.884 176.117 0.146 0.000 1.026 166 I CA -1.082 60.282 61.300 0.106 0.000 1.078 166 I CB 2.405 40.483 38.000 0.131 0.000 1.249 166 I HN -0.203 8.007 8.210 -0.000 0.000 0.429 167 V N 2.013 121.983 119.914 0.093 0.000 2.962 167 V HA 0.619 4.738 4.120 -0.002 0.000 0.313 167 V C -1.345 174.757 176.094 0.014 0.000 1.099 167 V CA -0.741 61.644 62.300 0.142 0.000 0.971 167 V CB 2.273 34.150 31.823 0.091 0.000 1.028 167 V HN 0.469 8.659 8.190 -0.000 0.000 0.430 168 F N 2.290 122.301 119.950 0.103 0.000 2.434 168 F HA 0.650 5.175 4.527 -0.002 0.000 0.367 168 F C -2.262 173.577 175.800 0.065 0.000 1.093 168 F CA -2.244 55.805 58.000 0.081 0.000 1.085 168 F CB 1.391 40.435 39.000 0.073 0.000 1.322 168 F HN 0.355 8.655 8.300 -0.000 0.000 0.452 169 P HA -0.048 4.372 4.420 -0.000 0.000 0.263 169 P C -0.374 177.001 177.300 0.126 0.000 1.175 169 P CA 0.078 63.260 63.100 0.136 0.000 0.761 169 P CB 0.557 32.344 31.700 0.145 0.000 0.794 170 V N 6.897 126.870 119.914 0.100 0.000 2.508 170 V HA 0.115 4.234 4.120 -0.002 0.000 0.281 170 V C -1.866 174.256 176.094 0.046 0.000 1.041 170 V CA -1.344 60.998 62.300 0.069 0.000 1.016 170 V CB 0.504 32.359 31.823 0.053 0.000 0.984 170 V HN 0.555 8.745 8.190 -0.000 0.000 0.478 171 P HA 0.212 4.632 4.420 -0.000 0.000 0.267 171 P C -0.397 176.890 177.300 -0.020 0.000 1.205 171 P CA 0.289 63.373 63.100 -0.027 0.000 0.765 171 P CB 0.300 31.967 31.700 -0.054 0.000 0.828 172 I N -0.777 119.779 120.570 -0.023 0.000 2.846 172 I HA 0.519 4.688 4.170 -0.002 0.000 0.307 172 I C -0.096 176.009 176.117 -0.020 0.000 1.053 172 I CA -0.823 60.474 61.300 -0.007 0.000 1.050 172 I CB 2.481 40.492 38.000 0.019 0.000 1.239 172 I HN -0.025 8.185 8.210 -0.000 0.000 0.439 173 D N 1.887 122.283 120.400 -0.007 0.000 2.369 173 D HA 0.148 4.786 4.640 -0.002 0.000 0.211 173 D C -0.099 176.211 176.300 0.017 0.000 1.077 173 D CA 0.511 54.509 54.000 -0.004 0.000 0.842 173 D CB 0.576 41.373 40.800 -0.005 0.000 0.947 173 D HN 0.565 8.935 8.370 -0.000 0.000 0.509 174 Q N -1.088 118.727 119.800 0.025 0.000 2.306 174 Q HA 0.372 4.711 4.340 -0.002 0.000 0.265 174 Q C 0.505 176.532 176.000 0.045 0.000 1.022 174 Q CA -0.597 55.227 55.803 0.035 0.000 0.853 174 Q CB 2.690 31.446 28.738 0.031 0.000 1.327 174 Q HN 0.054 8.324 8.270 -0.000 0.000 0.449 175 c N -0.067 118.565 118.600 0.054 0.000 5.680 175 c HA -0.225 4.344 4.570 -0.002 0.000 0.311 175 c C 1.444 175.563 174.090 0.048 0.000 2.274 175 c CA 1.256 57.619 56.329 0.056 0.000 2.047 175 c CB -2.384 40.142 42.510 0.026 0.000 2.998 175 c HN 0.946 9.176 8.230 -0.000 0.000 0.380 176 I N -2.689 117.931 120.570 0.084 0.000 4.082 176 I HA 0.308 4.477 4.170 -0.002 0.000 0.337 176 I C 0.232 176.471 176.117 0.204 0.000 1.352 176 I CA 0.494 61.883 61.300 0.147 0.000 1.097 176 I CB -0.222 37.937 38.000 0.265 0.000 1.048 176 I HN 0.100 8.310 8.210 -0.000 0.000 0.393 177 D N 3.145 123.627 120.400 0.136 0.000 2.894 177 D HA 0.317 4.955 4.640 -0.002 0.000 0.248 177 D C 0.746 177.089 176.300 0.072 0.000 1.291 177 D CA 0.194 54.269 54.000 0.125 0.000 0.840 177 D CB 0.929 41.780 40.800 0.084 0.000 1.044 177 D HN 0.483 8.853 8.370 -0.000 0.000 0.484 178 G N 0.000 108.836 108.800 0.060 0.000 5.446 178 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 178 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 178 G CA 0.000 45.127 45.100 0.045 0.000 0.502 178 G HN 0.000 8.290 8.290 -0.000 0.000 0.925