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 2kqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYSEKVIDH YENPRNVGSF DNNDENVGSG MVGAPACGAV MKLQIKVNDE DATA SEQUENCE GIIEDARFKT YGCGSAIASS SLVTEWVKGK SLDEAQAIKN TDIAEELELP DATA SEQUENCE PVKIHCSILA EDAIKAAIAD YKSKREAK 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 4.498 4.480 0.030 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 A N 2.829 125.678 122.820 0.048 0.000 2.298 2 A HA 0.374 4.745 4.320 0.085 0.000 0.302 2 A C 0.631 178.274 177.584 0.098 0.000 1.177 2 A CA -0.578 51.507 52.037 0.079 0.000 0.912 2 A CB 1.229 20.277 19.000 0.079 0.000 1.331 2 A HN 0.279 8.454 8.150 0.042 0.000 0.504 3 Y N 0.165 120.472 120.300 0.011 0.000 2.193 3 Y HA -0.370 4.188 4.550 0.014 0.000 0.285 3 Y C -0.365 175.541 175.900 0.009 0.000 1.166 3 Y CA 1.662 59.768 58.100 0.011 0.000 1.181 3 Y CB 0.209 38.673 38.460 0.008 0.000 0.976 3 Y HN 0.299 8.732 8.280 0.255 0.000 0.520 4 S N -1.474 114.307 115.700 0.135 0.000 3.368 4 S HA -0.212 4.298 4.470 0.067 0.000 0.470 4 S C -1.260 173.379 174.600 0.065 0.000 0.774 4 S CA 0.309 58.545 58.200 0.060 0.000 1.368 4 S CB -0.248 62.952 63.200 -0.000 0.000 0.978 4 S HN -0.238 8.161 8.310 0.169 0.012 0.717 5 E N 2.829 123.100 120.200 0.118 0.000 1.774 5 E HA -0.214 4.235 4.350 0.165 0.000 0.265 5 E C -0.892 175.729 176.600 0.034 0.000 1.207 5 E CA 0.615 57.084 56.400 0.115 0.000 1.054 5 E CB -1.076 28.690 29.700 0.110 0.000 1.074 5 E HN 0.179 8.609 8.360 0.117 0.000 0.433 6 K N 0.610 121.008 120.400 -0.004 0.000 3.564 6 K HA 0.175 4.473 4.320 -0.038 0.000 0.154 6 K C -2.090 174.453 176.600 -0.094 0.000 1.056 6 K CA -0.300 55.957 56.287 -0.049 0.000 0.786 6 K CB -0.893 31.570 32.500 -0.062 0.000 0.802 6 K HN -0.186 8.035 8.250 -0.009 0.024 0.451 7 V N -2.451 117.426 119.914 -0.060 0.000 2.994 7 V HA 0.336 4.385 4.120 -0.118 0.000 0.318 7 V C -0.133 175.957 176.094 -0.007 0.000 1.085 7 V CA -1.614 60.650 62.300 -0.061 0.000 0.998 7 V CB 1.098 32.892 31.823 -0.049 0.000 1.063 7 V HN -0.690 7.484 8.190 -0.026 0.000 0.447 8 I N -0.142 120.450 120.570 0.036 0.000 7.322 8 I HA -0.323 3.922 4.170 0.124 0.000 0.126 8 I C -1.054 175.146 176.117 0.139 0.000 1.835 8 I CA 0.571 61.928 61.300 0.097 0.000 2.047 8 I CB -1.112 36.938 38.000 0.082 0.000 3.627 8 I HN 0.561 8.798 8.210 0.046 0.000 0.172 9 D N 4.636 125.116 120.400 0.134 0.000 2.228 9 D HA 0.062 4.716 4.640 0.023 0.000 0.247 9 D C -1.240 175.197 176.300 0.228 0.000 0.995 9 D CA -0.570 53.488 54.000 0.096 0.000 0.903 9 D CB 1.627 42.433 40.800 0.010 0.000 1.205 9 D HN -0.022 8.433 8.370 0.140 0.000 0.459 10 H N -1.991 117.097 119.070 0.030 0.000 3.099 10 H HA 0.267 4.914 4.556 0.151 0.000 0.342 10 H C -1.456 173.882 175.328 0.017 0.000 1.054 10 H CA -0.932 55.159 56.048 0.072 0.000 1.328 10 H CB 1.489 31.275 29.762 0.040 0.000 1.876 10 H HN 0.151 8.174 8.280 -0.429 0.000 0.495 11 Y N 4.146 124.477 120.300 0.051 0.000 2.802 11 Y HA -0.107 4.413 4.550 -0.049 0.000 0.330 11 Y C -0.644 175.285 175.900 0.048 0.000 1.193 11 Y CA -0.999 57.107 58.100 0.009 0.000 1.427 11 Y CB -1.094 37.377 38.460 0.018 0.000 1.357 11 Y HN 0.213 8.731 8.280 0.397 0.000 0.501 12 E N 2.156 122.430 120.200 0.123 0.000 2.791 12 E HA -0.382 4.036 4.350 0.113 0.000 0.271 12 E C -1.794 174.887 176.600 0.135 0.000 1.044 12 E CA 1.025 57.499 56.400 0.123 0.000 0.814 12 E CB -0.558 29.200 29.700 0.098 0.000 1.400 12 E HN 0.055 8.431 8.360 0.028 0.000 0.423 13 N N -4.446 114.362 118.700 0.180 0.000 2.621 13 N HA -0.137 4.685 4.740 0.136 0.000 0.269 13 N C -1.504 174.063 175.510 0.095 0.000 1.154 13 N CA 0.529 53.652 53.050 0.122 0.000 0.696 13 N CB -0.917 37.609 38.487 0.066 0.000 0.878 13 N HN 0.093 8.598 8.380 0.256 0.029 0.550 14 P HA 0.025 4.482 4.420 0.063 0.000 0.288 14 P C -1.019 176.306 177.300 0.040 0.000 1.291 14 P CA -0.022 63.122 63.100 0.074 0.000 0.766 14 P CB 0.906 32.656 31.700 0.084 0.000 1.242 15 R N -0.616 119.893 120.500 0.014 0.000 2.651 15 R HA 0.181 4.523 4.340 0.003 0.000 0.282 15 R C -1.373 174.915 176.300 -0.021 0.000 1.565 15 R CA -0.290 55.807 56.100 -0.004 0.000 1.661 15 R CB -0.407 29.885 30.300 -0.014 0.000 1.189 15 R HN 0.202 8.476 8.270 0.008 0.000 0.621 16 N N -1.049 117.643 118.700 -0.012 0.000 2.696 16 N HA -0.372 4.359 4.740 -0.015 0.000 0.256 16 N C -1.561 173.918 175.510 -0.052 0.000 1.031 16 N CA 0.166 53.200 53.050 -0.027 0.000 0.730 16 N CB -0.091 38.375 38.487 -0.035 0.000 0.894 16 N HN 0.202 8.585 8.380 0.005 0.000 0.544 17 V N -0.170 119.713 119.914 -0.052 0.000 2.508 17 V HA -0.223 3.834 4.120 -0.106 0.000 0.281 17 V C 0.490 176.499 176.094 -0.141 0.000 1.041 17 V CA 0.679 62.922 62.300 -0.096 0.000 1.016 17 V CB 0.007 31.777 31.823 -0.088 0.000 0.984 17 V HN -0.334 7.841 8.190 -0.026 0.000 0.478 18 G N 5.473 114.148 108.800 -0.208 0.000 2.130 18 G HA2 -0.248 3.448 3.960 -0.440 0.000 0.216 18 G HA3 -0.248 3.677 3.960 -0.320 -0.157 0.216 18 G C -1.473 173.341 174.900 -0.143 0.000 0.999 18 G CA 0.142 45.067 45.100 -0.292 0.000 0.686 18 G HN 0.254 8.427 8.290 -0.194 0.000 0.515 19 S N -2.218 113.435 115.700 -0.077 0.000 2.599 19 S HA 0.188 4.670 4.470 0.021 0.000 0.287 19 S C -1.188 173.444 174.600 0.052 0.000 1.105 19 S CA -1.668 56.530 58.200 -0.002 0.000 0.899 19 S CB 2.857 66.047 63.200 -0.017 0.000 1.100 19 S HN -0.937 7.314 8.310 -0.098 0.000 0.482 20 F N 1.133 121.044 119.950 -0.065 0.000 2.750 20 F HA 0.160 4.653 4.527 -0.058 0.000 0.297 20 F C -0.948 174.827 175.800 -0.042 0.000 1.138 20 F CA -0.195 57.772 58.000 -0.054 0.000 1.346 20 F CB 0.821 39.790 39.000 -0.051 0.000 0.965 20 F HN 0.003 8.515 8.300 0.196 -0.095 0.514 21 D N -0.985 119.417 120.400 0.003 0.000 4.201 21 D HA -0.454 4.174 4.640 -0.020 0.000 0.238 21 D C -1.095 175.227 176.300 0.037 0.000 1.070 21 D CA 0.820 54.811 54.000 -0.015 0.000 1.208 21 D CB -0.669 40.085 40.800 -0.077 0.000 0.825 21 D HN 0.030 8.312 8.370 -0.003 0.086 0.404 22 N N 0.281 119.001 118.700 0.034 0.000 6.746 22 N HA -0.409 4.347 4.740 0.026 0.000 0.415 22 N C -1.566 173.982 175.510 0.063 0.000 0.941 22 N CA 0.783 53.855 53.050 0.038 0.000 1.510 22 N CB 0.410 38.913 38.487 0.027 0.000 0.796 22 N HN 0.103 8.496 8.380 0.021 0.000 0.371 23 N N -0.324 118.404 118.700 0.047 0.000 2.379 23 N HA -0.022 4.744 4.740 0.043 0.000 0.260 23 N C -0.879 174.665 175.510 0.057 0.000 1.254 23 N CA 0.182 53.260 53.050 0.045 0.000 0.958 23 N CB 0.458 38.965 38.487 0.034 0.000 1.208 23 N HN 0.022 8.423 8.380 0.036 0.000 0.532 24 D N -0.687 119.735 120.400 0.037 0.000 2.673 24 D HA 0.015 4.689 4.640 0.056 0.000 0.278 24 D C -1.048 175.268 176.300 0.027 0.000 1.393 24 D CA -0.652 53.370 54.000 0.037 0.000 0.805 24 D CB 0.295 41.106 40.800 0.018 0.000 1.110 24 D HN 0.166 8.546 8.370 0.017 0.000 0.476 25 E N -5.621 114.604 120.200 0.041 0.000 3.170 25 E HA -0.301 4.087 4.350 0.063 0.000 0.284 25 E C -2.060 174.602 176.600 0.103 0.000 0.967 25 E CA 1.418 57.854 56.400 0.061 0.000 0.919 25 E CB -1.045 28.685 29.700 0.050 0.000 1.469 25 E HN 0.264 8.648 8.360 0.040 0.000 0.444 26 N N -7.722 111.020 118.700 0.069 0.000 2.300 26 N HA 0.020 5.003 4.740 0.406 0.000 0.231 26 N C -2.656 172.706 175.510 -0.247 0.000 1.406 26 N CA -0.180 52.897 53.050 0.046 0.000 1.064 26 N CB 1.238 39.709 38.487 -0.028 0.000 1.280 26 N HN -0.328 8.006 8.380 0.023 0.060 0.547 27 V N -0.371 119.490 119.914 -0.088 0.000 2.459 27 V HA 0.192 4.259 4.120 -0.254 -0.100 0.295 27 V C -0.011 176.066 176.094 -0.029 0.000 1.029 27 V CA -0.571 61.649 62.300 -0.133 0.000 0.874 27 V CB 1.611 33.377 31.823 -0.095 0.000 0.985 27 V HN -0.348 7.850 8.190 0.013 0.000 0.438 28 G N 5.328 114.099 108.800 -0.049 0.000 2.379 28 G HA2 0.348 4.355 3.960 0.078 0.000 0.327 28 G HA3 0.348 4.547 3.960 0.065 -0.200 0.327 28 G C -2.431 172.474 174.900 0.009 0.000 1.145 28 G CA -1.477 43.644 45.100 0.035 0.000 0.905 28 G HN -0.324 7.887 8.290 -0.132 0.000 0.466 29 S N 1.430 117.142 115.700 0.021 0.000 2.482 29 S HA 0.456 4.928 4.470 0.004 0.000 0.303 29 S C -0.271 174.337 174.600 0.013 0.000 1.091 29 S CA -0.856 57.349 58.200 0.009 0.000 1.057 29 S CB 2.981 66.182 63.200 0.003 0.000 1.031 29 S HN -0.067 8.263 8.310 0.034 0.000 0.485 30 G N 3.333 112.140 108.800 0.011 0.000 2.675 30 G HA2 0.347 4.314 3.960 0.012 0.000 0.297 30 G HA3 0.347 4.577 3.960 0.016 -0.261 0.297 30 G C -2.930 171.974 174.900 0.007 0.000 1.399 30 G CA -0.474 44.633 45.100 0.012 0.000 0.981 30 G HN 0.129 8.426 8.290 0.011 0.000 0.519 31 M N 6.341 125.942 119.600 0.003 0.000 2.253 31 M HA 0.945 5.672 4.480 0.004 -0.244 0.314 31 M C -1.777 174.528 176.300 0.009 0.000 1.019 31 M CA -1.575 53.726 55.300 0.001 0.000 0.932 31 M CB 2.622 35.213 32.600 -0.014 0.000 1.606 31 M HN 0.177 8.469 8.290 0.004 0.000 0.430 32 V N 0.528 120.450 119.914 0.013 0.000 3.007 32 V HA 0.664 4.793 4.120 0.015 0.000 0.311 32 V C -2.838 173.269 176.094 0.021 0.000 1.120 32 V CA -2.611 59.697 62.300 0.012 0.000 0.980 32 V CB 3.563 35.384 31.823 -0.004 0.000 1.033 32 V HN 0.254 8.455 8.190 0.017 0.000 0.429 33 G N 1.513 110.327 108.800 0.025 0.000 2.645 33 G HA2 0.540 4.592 3.960 0.028 0.000 0.292 33 G HA3 0.540 4.553 3.960 0.049 -0.023 0.292 33 G C -2.194 172.731 174.900 0.042 0.000 1.415 33 G CA -0.108 45.013 45.100 0.035 0.000 0.785 33 G HN -0.186 8.119 8.290 0.024 0.000 0.483 34 A N -2.040 120.812 122.820 0.053 0.000 2.572 34 A HA 0.572 4.938 4.320 0.078 0.000 0.295 34 A C -2.124 175.497 177.584 0.063 0.000 1.072 34 A CA -2.097 49.986 52.037 0.076 0.000 0.691 34 A CB 1.215 20.289 19.000 0.123 0.000 1.291 34 A HN -0.371 7.808 8.150 0.049 0.000 0.404 35 P HA -0.109 4.335 4.420 0.041 0.000 0.215 35 P C 0.389 177.716 177.300 0.044 0.000 1.157 35 P CA 1.467 64.594 63.100 0.045 0.000 0.859 35 P CB 0.544 32.267 31.700 0.039 0.000 0.786 36 A N -1.982 120.867 122.820 0.049 0.000 2.072 36 A HA -0.089 4.252 4.320 0.035 0.000 0.216 36 A C 2.015 179.631 177.584 0.053 0.000 1.156 36 A CA 1.594 53.658 52.037 0.044 0.000 0.701 36 A CB -0.350 18.672 19.000 0.037 0.000 0.816 36 A HN 0.104 8.288 8.150 0.056 0.000 0.458 37 C N -2.213 117.130 119.300 0.071 0.000 2.467 37 C HA -0.202 4.298 4.460 0.066 0.000 0.279 37 C C 0.993 176.009 174.990 0.043 0.000 1.347 37 C CA 0.120 59.178 59.018 0.066 0.000 1.748 37 C CB 0.039 27.826 27.740 0.079 0.000 1.977 37 C HN -0.177 8.069 8.230 0.081 0.032 0.501 38 G N 0.809 109.633 108.800 0.040 0.000 2.372 38 G HA2 -0.408 3.569 3.960 0.029 0.000 0.297 38 G HA3 -0.408 3.566 3.960 0.024 0.000 0.297 38 G C -1.760 173.155 174.900 0.024 0.000 1.005 38 G CA 0.720 45.838 45.100 0.029 0.000 1.173 38 G HN -0.423 7.895 8.290 0.046 0.000 0.511 39 A N -1.515 121.326 122.820 0.034 0.000 2.564 39 A HA 0.393 4.731 4.320 0.031 0.000 0.291 39 A C -2.816 174.810 177.584 0.069 0.000 1.102 39 A CA -0.028 52.033 52.037 0.041 0.000 0.660 39 A CB 2.893 21.912 19.000 0.032 0.000 1.283 39 A HN -0.819 7.355 8.150 0.041 0.000 0.430 40 V N -1.898 118.080 119.914 0.107 0.000 2.777 40 V HA 0.584 4.961 4.120 0.087 -0.206 0.306 40 V C -1.299 174.866 176.094 0.117 0.000 1.112 40 V CA -0.750 61.629 62.300 0.132 0.000 0.917 40 V CB 3.875 35.843 31.823 0.242 0.000 1.018 40 V HN 0.023 8.277 8.190 0.108 0.000 0.426 41 M N 7.988 127.627 119.600 0.066 0.000 2.047 41 M HA 0.284 4.805 4.480 0.069 0.000 0.342 41 M C -1.726 174.600 176.300 0.043 0.000 1.058 41 M CA -0.825 54.506 55.300 0.051 0.000 0.991 41 M CB 1.718 34.329 32.600 0.018 0.000 1.474 41 M HN 0.960 9.170 8.290 0.048 0.109 0.419 42 K N 5.425 125.857 120.400 0.055 0.000 2.358 42 K HA 0.686 5.222 4.320 0.014 -0.208 0.260 42 K C -1.430 175.210 176.600 0.066 0.000 0.956 42 K CA -1.214 55.090 56.287 0.028 0.000 0.834 42 K CB 1.646 34.129 32.500 -0.028 0.000 1.102 42 K HN 0.333 8.632 8.250 0.082 0.000 0.431 43 L N 3.448 124.705 121.223 0.057 0.000 2.388 43 L HA 0.307 4.733 4.340 0.143 0.000 0.264 43 L C -2.169 174.733 176.870 0.052 0.000 0.998 43 L CA -0.557 54.337 54.840 0.091 0.000 0.817 43 L CB 4.058 46.172 42.059 0.091 0.000 1.338 43 L HN -0.005 8.246 8.230 0.035 0.000 0.414 44 Q N -0.120 119.713 119.800 0.055 0.000 2.248 44 Q HA 0.583 4.923 4.340 -0.000 0.000 0.263 44 Q C -0.465 175.528 176.000 -0.012 0.000 1.007 44 Q CA -1.416 54.393 55.803 0.009 0.000 0.877 44 Q CB 3.708 32.447 28.738 0.001 0.000 1.315 44 Q HN 0.460 8.644 8.270 0.094 0.142 0.454 45 I N -5.874 114.655 120.570 -0.068 0.000 3.102 45 I HA 0.615 4.864 4.170 -0.096 -0.136 0.310 45 I C -2.244 173.744 176.117 -0.216 0.000 1.246 45 I CA -1.550 59.682 61.300 -0.112 0.000 0.979 45 I CB 4.451 42.404 38.000 -0.079 0.000 1.267 45 I HN -0.136 8.030 8.210 -0.074 0.000 0.451 46 K N 1.896 122.139 120.400 -0.262 0.000 2.601 46 K HA 0.352 4.448 4.320 -0.374 0.000 0.249 46 K C -2.190 174.212 176.600 -0.330 0.000 0.966 46 K CA -0.987 55.090 56.287 -0.351 0.000 0.827 46 K CB 3.446 35.673 32.500 -0.455 0.000 1.178 46 K HN 0.247 8.373 8.250 -0.206 0.000 0.437 47 V N 4.626 124.257 119.914 -0.471 0.000 2.667 47 V HA 0.513 4.645 4.120 -0.275 -0.177 0.308 47 V C -0.164 175.735 176.094 -0.325 0.000 1.048 47 V CA -2.491 59.536 62.300 -0.456 0.000 0.928 47 V CB 1.905 33.246 31.823 -0.802 0.000 1.004 47 V HN -0.090 7.748 8.190 -0.587 0.000 0.444 48 N N 5.073 123.686 118.700 -0.145 0.000 2.643 48 N HA 0.052 4.751 4.740 -0.068 0.000 0.305 48 N C -0.041 175.489 175.510 0.034 0.000 1.283 48 N CA -1.034 51.984 53.050 -0.054 0.000 0.946 48 N CB 1.315 39.781 38.487 -0.036 0.000 1.149 48 N HN -0.359 7.952 8.380 -0.114 0.000 0.600 49 D N -2.999 117.426 120.400 0.042 0.000 2.092 49 D HA -0.272 4.425 4.640 0.096 0.000 0.193 49 D C 1.451 177.790 176.300 0.065 0.000 0.994 49 D CA 2.882 56.921 54.000 0.065 0.000 0.828 49 D CB -0.206 40.617 40.800 0.039 0.000 0.963 49 D HN 0.284 8.667 8.370 0.020 0.000 0.450 50 E N -1.960 118.265 120.200 0.042 0.000 2.070 50 E HA -0.186 4.183 4.350 0.032 0.000 0.197 50 E C 0.925 177.558 176.600 0.055 0.000 1.004 50 E CA 1.024 57.446 56.400 0.037 0.000 0.805 50 E CB 0.459 30.172 29.700 0.023 0.000 0.744 50 E HN -0.356 8.359 8.360 0.029 -0.338 0.451 51 G N -5.537 103.305 108.800 0.071 0.000 2.186 51 G HA2 -0.308 3.768 3.960 0.193 0.000 0.130 51 G HA3 -0.308 3.715 3.960 0.105 0.000 0.130 51 G C -2.352 172.584 174.900 0.061 0.000 1.031 51 G CA -0.305 44.861 45.100 0.109 0.000 0.697 51 G HN -0.152 8.166 8.290 0.052 0.003 0.494 52 I N -1.043 119.538 120.570 0.019 0.000 2.530 52 I HA 0.231 4.408 4.170 0.013 0.000 0.297 52 I C -1.311 174.785 176.117 -0.036 0.000 1.011 52 I CA -3.140 58.161 61.300 0.001 0.000 1.107 52 I CB 2.268 40.271 38.000 0.005 0.000 1.285 52 I HN -0.805 7.411 8.210 0.010 0.000 0.436 53 I N 5.973 126.524 120.570 -0.031 0.000 2.505 53 I HA -0.103 4.179 4.170 -0.105 -0.175 0.287 53 I C 0.065 176.152 176.117 -0.050 0.000 1.104 53 I CA 0.045 61.310 61.300 -0.057 0.000 1.387 53 I CB -1.855 36.129 38.000 -0.027 0.000 1.404 53 I HN 0.797 8.892 8.210 -0.008 0.110 0.528 54 E N 7.361 127.511 120.200 -0.084 0.000 2.413 54 E HA 0.013 4.340 4.350 -0.038 0.000 0.203 54 E C -0.724 175.830 176.600 -0.077 0.000 0.957 54 E CA 0.297 56.656 56.400 -0.068 0.000 0.950 54 E CB 1.842 31.498 29.700 -0.074 0.000 0.957 54 E HN 0.439 8.724 8.360 -0.125 0.000 0.497 55 D N 0.173 120.497 120.400 -0.126 0.000 2.819 55 D HA 0.216 4.817 4.640 -0.065 0.000 0.232 55 D C -2.673 173.560 176.300 -0.112 0.000 1.160 55 D CA -0.364 53.556 54.000 -0.134 0.000 0.858 55 D CB 3.765 44.392 40.800 -0.287 0.000 1.610 55 D HN -0.682 7.596 8.370 -0.153 0.000 0.481 56 A N 1.109 123.908 122.820 -0.036 0.000 2.402 56 A HA 0.271 4.705 4.320 -0.021 -0.127 0.291 56 A C -2.052 175.581 177.584 0.081 0.000 1.051 56 A CA -1.152 50.895 52.037 0.016 0.000 0.716 56 A CB 2.369 21.402 19.000 0.055 0.000 1.223 56 A HN 0.110 8.256 8.150 -0.007 0.000 0.425 57 R N 1.301 121.841 120.500 0.066 0.000 2.893 57 R HA 0.444 4.785 4.340 0.001 0.000 0.245 57 R C -1.840 174.551 176.300 0.151 0.000 1.192 57 R CA -2.463 53.658 56.100 0.035 0.000 1.077 57 R CB 3.764 34.052 30.300 -0.019 0.000 1.253 57 R HN 0.301 8.450 8.270 0.028 0.138 0.505 58 F N -5.219 114.737 119.950 0.010 0.000 2.672 58 F HA 0.285 4.812 4.527 0.000 0.000 0.311 58 F C -2.427 173.373 175.800 -0.001 0.000 1.113 58 F CA -1.032 56.969 58.000 0.002 0.000 0.996 58 F CB 2.682 41.682 39.000 0.000 0.000 1.286 58 F HN 0.097 8.070 8.300 -0.546 0.000 0.441 59 K N 0.922 121.408 120.400 0.143 0.000 2.259 59 K HA 0.544 4.862 4.320 -0.004 0.000 0.249 59 K C -0.292 176.405 176.600 0.162 0.000 0.942 59 K CA -1.551 54.779 56.287 0.073 0.000 0.816 59 K CB 4.117 36.620 32.500 0.005 0.000 1.155 59 K HN -0.103 8.252 8.250 0.176 0.000 0.428 60 T N 3.058 117.699 114.554 0.144 0.000 2.910 60 T HA 0.040 4.496 4.350 0.177 0.000 0.293 60 T C -0.935 173.954 174.700 0.316 0.000 1.015 60 T CA 0.608 62.812 62.100 0.174 0.000 1.094 60 T CB 0.600 69.507 68.868 0.064 0.000 0.968 60 T HN 0.182 8.473 8.240 0.086 0.000 0.521 61 Y N 3.068 123.411 120.300 0.072 0.000 2.241 61 Y HA -0.120 4.480 4.550 0.082 0.000 0.320 61 Y C -1.897 174.037 175.900 0.058 0.000 1.206 61 Y CA 0.600 58.740 58.100 0.068 0.000 1.370 61 Y CB 1.517 40.009 38.460 0.053 0.000 1.257 61 Y HN 0.078 8.494 8.280 0.227 0.000 0.403 62 G N 5.173 113.927 108.800 -0.076 0.000 2.307 62 G HA2 -0.105 3.778 3.960 -0.128 0.000 0.348 62 G HA3 -0.105 3.855 3.960 0.001 0.000 0.348 62 G C -1.743 173.146 174.900 -0.019 0.000 1.603 62 G CA -0.376 44.689 45.100 -0.059 0.000 0.961 62 G HN -0.067 8.154 8.290 -0.115 0.000 0.686 63 C N 4.488 123.769 119.300 -0.031 0.000 2.349 63 C HA 0.058 4.517 4.460 -0.001 0.000 0.348 63 C C -0.550 174.444 174.990 0.006 0.000 1.223 63 C CA 0.503 59.513 59.018 -0.012 0.000 1.746 63 C CB -1.111 26.613 27.740 -0.027 0.000 2.360 63 C HN 0.401 8.602 8.230 -0.048 0.000 0.533 64 G N 5.237 114.051 108.800 0.023 0.000 2.313 64 G HA2 0.011 3.981 3.960 0.017 0.000 0.296 64 G HA3 0.011 3.983 3.960 0.020 0.000 0.296 64 G C -1.929 172.991 174.900 0.034 0.000 1.356 64 G CA -0.633 44.481 45.100 0.023 0.000 0.833 64 G HN -0.199 8.114 8.290 0.037 0.000 0.552 65 S N 0.120 115.835 115.700 0.025 0.000 2.608 65 S HA 0.015 4.505 4.470 0.033 0.000 0.261 65 S C -0.180 174.433 174.600 0.022 0.000 1.314 65 S CA -0.237 57.978 58.200 0.025 0.000 0.992 65 S CB 0.771 63.980 63.200 0.015 0.000 0.935 65 S HN -0.135 8.186 8.310 0.019 0.000 0.564 66 A N 2.382 125.212 122.820 0.017 0.000 2.553 66 A HA -0.107 4.217 4.320 0.007 0.000 0.258 66 A C -0.303 177.272 177.584 -0.015 0.000 1.069 66 A CA 0.291 52.329 52.037 0.001 0.000 0.767 66 A CB -0.078 18.918 19.000 -0.007 0.000 0.997 66 A HN 0.062 8.223 8.150 0.019 0.000 0.512 67 I N 2.623 123.181 120.570 -0.020 0.000 2.436 67 I HA -0.087 4.071 4.170 -0.021 0.000 0.289 67 I C 0.503 176.580 176.117 -0.067 0.000 1.083 67 I CA -0.548 60.733 61.300 -0.031 0.000 1.372 67 I CB -1.384 36.604 38.000 -0.020 0.000 1.408 67 I HN -0.023 8.180 8.210 -0.011 0.000 0.516 68 A N 8.955 131.742 122.820 -0.056 0.000 2.021 68 A HA -0.066 4.192 4.320 -0.104 0.000 0.216 68 A C 1.474 179.018 177.584 -0.067 0.000 1.163 68 A CA 2.601 54.595 52.037 -0.072 0.000 0.676 68 A CB -0.114 18.858 19.000 -0.047 0.000 0.818 68 A HN 0.565 8.693 8.150 -0.037 0.000 0.453 69 S N -2.732 112.943 115.700 -0.043 0.000 2.419 69 S HA -0.340 4.125 4.470 -0.008 0.000 0.235 69 S C 2.164 176.740 174.600 -0.040 0.000 1.019 69 S CA 2.860 61.044 58.200 -0.026 0.000 0.982 69 S CB -0.437 62.752 63.200 -0.019 0.000 0.789 69 S HN 0.170 8.458 8.310 -0.036 0.000 0.490 70 S N 2.528 118.181 115.700 -0.079 0.000 2.387 70 S HA -0.105 4.330 4.470 -0.058 0.000 0.221 70 S C 1.679 176.153 174.600 -0.210 0.000 1.041 70 S CA 2.968 61.103 58.200 -0.109 0.000 0.959 70 S CB 0.084 63.220 63.200 -0.107 0.000 0.843 70 S HN -0.553 7.675 8.310 -0.084 0.032 0.488 71 S N 2.884 118.402 115.700 -0.304 0.000 2.447 71 S HA -0.190 3.888 4.470 -0.654 0.000 0.233 71 S C 1.910 176.384 174.600 -0.210 0.000 1.006 71 S CA 3.350 61.307 58.200 -0.405 0.000 0.957 71 S CB 0.138 63.114 63.200 -0.374 0.000 0.773 71 S HN -0.772 7.386 8.310 -0.253 0.000 0.507 72 L N 1.217 122.373 121.223 -0.112 0.000 2.102 72 L HA -0.111 4.321 4.340 -0.092 -0.148 0.202 72 L C 0.973 177.888 176.870 0.075 0.000 1.076 72 L CA 3.168 57.988 54.840 -0.033 0.000 0.761 72 L CB 0.199 42.273 42.059 0.026 0.000 0.921 72 L HN -0.058 8.068 8.230 -0.106 0.040 0.444 73 V N -4.947 115.019 119.914 0.086 0.000 2.594 73 V HA -0.412 3.861 4.120 0.255 0.000 0.253 73 V C 1.722 177.891 176.094 0.124 0.000 1.069 73 V CA 3.833 66.218 62.300 0.142 0.000 1.082 73 V CB -1.050 30.814 31.823 0.067 0.000 0.680 73 V HN -0.678 7.529 8.190 0.028 0.000 0.469 74 T N -0.113 114.466 114.554 0.041 0.000 2.732 74 T HA -0.276 4.123 4.350 0.083 0.000 0.261 74 T C 1.627 176.362 174.700 0.059 0.000 1.040 74 T CA 4.441 66.573 62.100 0.053 0.000 1.145 74 T CB -0.026 68.857 68.868 0.025 0.000 0.866 74 T HN -0.254 7.941 8.240 -0.021 0.033 0.427 75 E N 0.245 120.440 120.200 -0.009 0.000 2.268 75 E HA -0.285 4.046 4.350 -0.031 0.000 0.195 75 E C 1.072 177.637 176.600 -0.057 0.000 0.995 75 E CA 2.051 58.410 56.400 -0.069 0.000 0.836 75 E CB -0.965 28.629 29.700 -0.177 0.000 0.763 75 E HN -0.698 7.632 8.360 -0.050 0.000 0.491 76 W N -1.844 119.446 121.300 -0.018 0.000 2.480 76 W HA -0.185 4.468 4.660 -0.013 0.000 0.299 76 W C 1.955 178.467 176.519 -0.012 0.000 1.187 76 W CA 1.361 58.697 57.345 -0.015 0.000 1.347 76 W CB 1.131 30.580 29.460 -0.018 0.000 1.121 76 W HN -0.684 7.458 8.180 0.183 0.148 0.533 77 V N -6.685 113.389 119.914 0.267 0.000 2.626 77 V HA -0.156 4.047 4.120 0.138 0.000 0.252 77 V C 0.606 176.762 176.094 0.102 0.000 1.067 77 V CA 1.256 63.644 62.300 0.146 0.000 1.081 77 V CB -0.598 31.278 31.823 0.089 0.000 0.686 77 V HN -0.412 7.927 8.190 0.248 0.000 0.468 78 K N 1.975 122.429 120.400 0.091 0.000 2.163 78 K HA -0.323 4.013 4.320 0.026 0.000 0.267 78 K C 0.280 176.910 176.600 0.051 0.000 1.098 78 K CA 1.543 57.859 56.287 0.048 0.000 1.062 78 K CB -1.504 31.015 32.500 0.031 0.000 1.033 78 K HN -0.483 7.800 8.250 0.106 0.030 0.396 79 G N 2.517 111.340 108.800 0.039 0.000 2.168 79 G HA2 -0.321 3.764 3.960 0.020 0.000 0.197 79 G HA3 -0.321 3.666 3.960 0.045 0.000 0.197 79 G C -0.861 174.074 174.900 0.058 0.000 0.997 79 G CA -0.150 44.974 45.100 0.040 0.000 0.658 79 G HN -0.058 8.164 8.290 0.022 0.081 0.513 80 K N 0.338 120.778 120.400 0.066 0.000 2.166 80 K HA 0.413 4.771 4.320 0.063 0.000 0.245 80 K C -0.707 175.913 176.600 0.032 0.000 0.967 80 K CA -2.476 53.848 56.287 0.062 0.000 0.863 80 K CB 2.616 35.165 32.500 0.082 0.000 1.107 80 K HN -0.156 7.984 8.250 0.063 0.148 0.436 81 S N 0.532 116.247 115.700 0.024 0.000 2.641 81 S HA 0.047 4.531 4.470 0.023 0.000 0.261 81 S C 1.672 176.286 174.600 0.023 0.000 1.257 81 S CA -0.361 57.852 58.200 0.022 0.000 0.983 81 S CB 0.799 64.010 63.200 0.018 0.000 0.990 81 S HN 0.230 8.554 8.310 0.023 0.000 0.572 82 L N 0.348 121.593 121.223 0.037 0.000 2.072 82 L HA -0.193 4.176 4.340 0.048 0.000 0.205 82 L C 1.957 178.840 176.870 0.022 0.000 1.079 82 L CA 3.355 58.222 54.840 0.046 0.000 0.752 82 L CB -0.128 41.978 42.059 0.078 0.000 0.906 82 L HN 0.285 8.541 8.230 0.043 0.000 0.436 83 D N -0.794 119.613 120.400 0.012 0.000 2.117 83 D HA -0.248 4.390 4.640 -0.003 0.000 0.198 83 D C 1.858 178.148 176.300 -0.018 0.000 0.982 83 D CA 3.635 57.633 54.000 -0.003 0.000 0.828 83 D CB -0.431 40.366 40.800 -0.005 0.000 0.967 83 D HN -0.348 8.033 8.370 0.017 0.000 0.464 84 E N -0.904 119.285 120.200 -0.019 0.000 2.023 84 E HA -0.362 3.955 4.350 -0.055 0.000 0.196 84 E C 1.794 178.358 176.600 -0.060 0.000 1.003 84 E CA 3.073 59.448 56.400 -0.043 0.000 0.809 84 E CB -0.769 28.913 29.700 -0.030 0.000 0.755 84 E HN -0.217 8.139 8.360 -0.007 0.000 0.449 85 A N -2.196 120.604 122.820 -0.033 0.000 1.908 85 A HA -0.225 4.060 4.320 -0.057 0.000 0.218 85 A C 2.672 180.233 177.584 -0.037 0.000 1.181 85 A CA 2.836 54.853 52.037 -0.032 0.000 0.627 85 A CB -0.694 18.309 19.000 0.004 0.000 0.818 85 A HN -0.546 7.597 8.150 -0.012 0.000 0.445 86 Q N -3.571 116.216 119.800 -0.022 0.000 2.437 86 Q HA -0.229 4.101 4.340 -0.016 0.000 0.210 86 Q C 0.329 176.308 176.000 -0.034 0.000 0.972 86 Q CA 1.876 57.668 55.803 -0.020 0.000 0.903 86 Q CB -0.101 28.633 28.738 -0.007 0.000 0.967 86 Q HN -0.352 7.910 8.270 -0.013 0.000 0.486 87 A N -2.305 120.485 122.820 -0.051 0.000 2.081 87 A HA 0.046 4.338 4.320 -0.047 0.000 0.214 87 A C 0.120 177.653 177.584 -0.085 0.000 1.158 87 A CA 0.225 52.225 52.037 -0.061 0.000 0.724 87 A CB 0.632 19.592 19.000 -0.066 0.000 0.826 87 A HN -0.576 7.342 8.150 -0.053 0.200 0.463 88 I N -0.507 119.998 120.570 -0.109 0.000 2.845 88 I HA -0.330 3.728 4.170 -0.187 0.000 0.296 88 I C -1.041 175.020 176.117 -0.094 0.000 1.216 88 I CA 0.931 62.146 61.300 -0.142 0.000 1.438 88 I CB 0.410 38.313 38.000 -0.160 0.000 1.342 88 I HN -0.887 7.111 8.210 -0.101 0.151 0.577 89 K N 5.247 125.590 120.400 -0.094 0.000 2.221 89 K HA 0.206 4.499 4.320 -0.044 0.000 0.258 89 K C 0.675 177.248 176.600 -0.045 0.000 0.944 89 K CA -1.300 54.953 56.287 -0.057 0.000 0.823 89 K CB 1.176 33.646 32.500 -0.050 0.000 1.113 89 K HN -0.042 8.134 8.250 -0.124 0.000 0.431 90 N N 4.585 123.271 118.700 -0.024 0.000 2.132 90 N HA -0.455 4.276 4.740 -0.015 0.000 0.191 90 N C 1.106 176.612 175.510 -0.006 0.000 1.015 90 N CA 3.762 56.806 53.050 -0.011 0.000 0.864 90 N CB -0.294 38.196 38.487 0.006 0.000 1.006 90 N HN 0.530 9.152 8.380 -0.018 -0.253 0.430 91 T N 0.545 115.093 114.554 -0.009 0.000 2.737 91 T HA -0.350 4.003 4.350 0.004 0.000 0.269 91 T C 1.704 176.400 174.700 -0.007 0.000 1.040 91 T CA 4.231 66.328 62.100 -0.005 0.000 1.142 91 T CB -0.422 68.440 68.868 -0.010 0.000 0.861 91 T HN -0.074 8.138 8.240 -0.012 0.021 0.456 92 D N 0.611 120.997 120.400 -0.024 0.000 2.149 92 D HA -0.146 4.489 4.640 -0.009 0.000 0.201 92 D C 2.364 178.673 176.300 0.014 0.000 0.972 92 D CA 4.020 58.007 54.000 -0.022 0.000 0.835 92 D CB -0.102 40.647 40.800 -0.085 0.000 0.966 92 D HN -0.042 8.179 8.370 -0.037 0.127 0.476 93 I N -0.973 119.603 120.570 0.010 0.000 2.761 93 I HA -0.293 3.918 4.170 0.069 0.000 0.261 93 I C 1.017 177.151 176.117 0.029 0.000 1.198 93 I CA 2.009 63.330 61.300 0.035 0.000 1.482 93 I CB -0.288 37.725 38.000 0.022 0.000 1.100 93 I HN -0.920 7.186 8.210 -0.010 0.098 0.445 94 A N 0.685 123.517 122.820 0.019 0.000 1.872 94 A HA -0.298 4.033 4.320 0.018 0.000 0.214 94 A C 1.800 179.397 177.584 0.022 0.000 1.187 94 A CA 3.500 55.549 52.037 0.019 0.000 0.614 94 A CB -0.540 18.471 19.000 0.018 0.000 0.826 94 A HN 0.377 8.400 8.150 0.013 0.135 0.442 95 E N -3.466 116.748 120.200 0.023 0.000 2.358 95 E HA -0.171 4.191 4.350 0.020 0.000 0.195 95 E C 1.885 178.506 176.600 0.034 0.000 1.010 95 E CA 1.447 57.862 56.400 0.024 0.000 0.856 95 E CB -0.424 29.288 29.700 0.021 0.000 0.795 95 E HN -0.529 7.843 8.360 0.020 0.000 0.504 96 E N -1.313 118.915 120.200 0.047 0.000 2.051 96 E HA -0.206 4.188 4.350 0.074 0.000 0.192 96 E C 1.572 178.197 176.600 0.041 0.000 0.991 96 E CA 2.639 59.079 56.400 0.066 0.000 0.799 96 E CB 0.419 30.183 29.700 0.106 0.000 0.748 96 E HN -0.439 7.815 8.360 0.045 0.133 0.449 97 L N -5.172 116.069 121.223 0.030 0.000 2.766 97 L HA 0.160 4.507 4.340 0.012 0.000 0.242 97 L C -1.135 175.742 176.870 0.013 0.000 1.136 97 L CA -0.570 54.279 54.840 0.015 0.000 0.933 97 L CB 1.280 43.344 42.059 0.008 0.000 1.241 97 L HN -0.808 7.442 8.230 0.032 0.000 0.522 98 E N -3.678 116.532 120.200 0.016 0.000 2.240 98 E HA -0.465 3.996 4.350 0.015 -0.101 0.194 98 E C -0.771 175.836 176.600 0.012 0.000 1.385 98 E CA 0.306 56.715 56.400 0.014 0.000 0.686 98 E CB -2.734 26.973 29.700 0.012 0.000 1.125 98 E HN -0.401 7.807 8.360 0.021 0.164 0.359 99 L N 0.762 121.993 121.223 0.013 0.000 2.499 99 L HA -0.131 4.215 4.340 0.010 0.000 0.281 99 L C -1.401 175.477 176.870 0.014 0.000 1.234 99 L CA -0.094 54.754 54.840 0.013 0.000 0.839 99 L CB 0.130 42.198 42.059 0.015 0.000 1.104 99 L HN -0.653 7.586 8.230 0.015 0.000 0.500 100 P HA 0.281 4.708 4.420 0.012 0.000 0.272 100 P C -1.703 175.607 177.300 0.017 0.000 1.223 100 P CA -1.968 61.140 63.100 0.014 0.000 0.784 100 P CB 0.004 31.712 31.700 0.013 0.000 0.923 101 P HA -0.106 4.325 4.420 0.018 0.000 0.234 101 P C 1.014 178.325 177.300 0.018 0.000 1.167 101 P CA 1.059 64.168 63.100 0.016 0.000 0.763 101 P CB 0.020 31.727 31.700 0.012 0.000 0.835 102 V N 0.299 120.224 119.914 0.018 0.000 2.219 102 V HA -0.256 3.874 4.120 0.017 0.000 0.248 102 V C 0.877 176.988 176.094 0.028 0.000 1.053 102 V CA 2.398 64.710 62.300 0.020 0.000 1.009 102 V CB -0.069 31.765 31.823 0.019 0.000 0.636 102 V HN -0.141 7.982 8.190 0.017 0.077 0.445 103 K N -1.888 118.534 120.400 0.037 0.000 2.992 103 K HA 0.141 4.496 4.320 0.058 0.000 0.178 103 K C -0.005 176.639 176.600 0.072 0.000 1.122 103 K CA -1.105 55.217 56.287 0.058 0.000 0.926 103 K CB -0.728 31.810 32.500 0.063 0.000 1.121 103 K HN -0.242 8.027 8.250 0.032 0.000 0.610 104 I N 2.676 123.286 120.570 0.066 0.000 2.399 104 I HA -0.373 3.826 4.170 0.048 0.000 0.254 104 I C 1.368 177.550 176.117 0.109 0.000 1.146 104 I CA 2.060 63.400 61.300 0.067 0.000 1.412 104 I CB -0.648 37.384 38.000 0.054 0.000 1.076 104 I HN 0.346 8.587 8.210 0.053 0.000 0.432 105 H N 0.859 119.933 119.070 0.007 0.000 2.492 105 H HA -0.264 4.296 4.556 0.007 0.000 0.296 105 H C 1.579 176.914 175.328 0.010 0.000 1.095 105 H CA 2.631 58.684 56.048 0.008 0.000 1.281 105 H CB -0.657 29.110 29.762 0.009 0.000 1.374 105 H HN -0.268 8.088 8.280 0.196 0.042 0.545 106 C N -2.851 116.460 119.300 0.017 0.000 2.409 106 C HA -0.198 4.212 4.460 -0.085 0.000 0.288 106 C C 1.304 176.262 174.990 -0.053 0.000 1.395 106 C CA 3.367 62.361 59.018 -0.041 0.000 1.792 106 C CB -1.759 25.981 27.740 -0.000 0.000 1.847 106 C HN 0.333 8.442 8.230 0.076 0.167 0.534 107 S N -0.373 115.311 115.700 -0.027 0.000 2.439 107 S HA -0.090 4.369 4.470 -0.018 0.000 0.224 107 S C 1.446 176.024 174.600 -0.037 0.000 1.029 107 S CA 2.553 60.742 58.200 -0.018 0.000 0.946 107 S CB -0.226 62.978 63.200 0.008 0.000 0.797 107 S HN 0.108 8.240 8.310 0.003 0.180 0.504 108 I N 2.053 122.589 120.570 -0.056 0.000 2.394 108 I HA -0.324 3.836 4.170 -0.016 0.000 0.251 108 I C 1.546 177.590 176.117 -0.121 0.000 1.136 108 I CA 2.879 64.143 61.300 -0.060 0.000 1.425 108 I CB -0.046 37.964 38.000 0.016 0.000 1.079 108 I HN -0.631 7.441 8.210 -0.047 0.110 0.425 109 L N -1.381 119.722 121.223 -0.200 0.000 2.217 109 L HA -0.325 3.928 4.340 -0.145 0.000 0.211 109 L C 1.631 178.458 176.870 -0.072 0.000 1.107 109 L CA 3.182 57.929 54.840 -0.154 0.000 0.783 109 L CB -0.806 41.147 42.059 -0.177 0.000 0.919 109 L HN -0.509 7.551 8.230 -0.245 0.023 0.442 110 A N -1.065 121.722 122.820 -0.055 0.000 1.898 110 A HA -0.272 4.036 4.320 -0.020 0.000 0.216 110 A C 1.804 179.379 177.584 -0.014 0.000 1.181 110 A CA 3.041 55.063 52.037 -0.025 0.000 0.620 110 A CB -0.513 18.478 19.000 -0.016 0.000 0.819 110 A HN -0.648 7.321 8.150 -0.067 0.140 0.442 111 E N -4.291 115.897 120.200 -0.021 0.000 2.299 111 E HA -0.246 4.097 4.350 -0.012 0.000 0.193 111 E C 1.811 178.401 176.600 -0.016 0.000 0.998 111 E CA 2.182 58.571 56.400 -0.018 0.000 0.851 111 E CB -0.357 29.328 29.700 -0.026 0.000 0.795 111 E HN -0.534 7.809 8.360 -0.028 0.000 0.492 112 D N 0.500 120.887 120.400 -0.021 0.000 2.249 112 D HA -0.150 4.485 4.640 -0.008 0.000 0.205 112 D C 1.689 177.985 176.300 -0.008 0.000 0.962 112 D CA 2.629 56.620 54.000 -0.015 0.000 0.860 112 D CB -0.162 40.624 40.800 -0.023 0.000 0.955 112 D HN -0.426 7.796 8.370 -0.033 0.128 0.505 113 A N -0.119 122.695 122.820 -0.009 0.000 1.897 113 A HA -0.209 4.113 4.320 0.003 0.000 0.215 113 A C 1.448 179.039 177.584 0.011 0.000 1.181 113 A CA 3.312 55.350 52.037 0.002 0.000 0.620 113 A CB -0.278 18.724 19.000 0.004 0.000 0.821 113 A HN -0.116 7.932 8.150 -0.017 0.092 0.443 114 I N -5.726 114.852 120.570 0.012 0.000 2.286 114 I HA -0.560 3.626 4.170 0.025 0.000 0.248 114 I C 1.212 177.339 176.117 0.016 0.000 1.115 114 I CA 3.146 64.457 61.300 0.019 0.000 1.392 114 I CB -0.647 37.367 38.000 0.022 0.000 1.065 114 I HN -0.853 7.362 8.210 0.007 0.000 0.418 115 K N 0.342 120.748 120.400 0.010 0.000 2.097 115 K HA -0.387 3.941 4.320 0.013 0.000 0.205 115 K C 1.901 178.511 176.600 0.017 0.000 1.050 115 K CA 2.870 59.164 56.287 0.011 0.000 0.938 115 K CB -0.272 32.230 32.500 0.004 0.000 0.718 115 K HN -0.739 7.503 8.250 0.005 0.012 0.442 116 A N -3.014 119.815 122.820 0.015 0.000 2.032 116 A HA -0.304 4.025 4.320 0.015 0.000 0.221 116 A C 1.511 179.110 177.584 0.024 0.000 1.165 116 A CA 2.672 54.718 52.037 0.016 0.000 0.645 116 A CB -0.725 18.282 19.000 0.012 0.000 0.807 116 A HN -0.447 7.625 8.150 0.011 0.084 0.453 117 A N -2.156 120.680 122.820 0.027 0.000 1.898 117 A HA -0.142 4.376 4.320 0.034 -0.178 0.214 117 A C 1.760 179.382 177.584 0.063 0.000 1.183 117 A CA 2.312 54.370 52.037 0.035 0.000 0.622 117 A CB -0.544 18.468 19.000 0.021 0.000 0.824 117 A HN -0.625 7.392 8.150 0.023 0.147 0.444 118 I N -1.184 119.422 120.570 0.060 0.000 2.286 118 I HA -0.446 3.806 4.170 0.137 0.000 0.248 118 I C 1.730 177.901 176.117 0.089 0.000 1.115 118 I CA 3.117 64.472 61.300 0.092 0.000 1.392 118 I CB -0.292 37.744 38.000 0.061 0.000 1.065 118 I HN -0.898 7.251 8.210 0.041 0.087 0.418 119 A N -1.440 121.410 122.820 0.050 0.000 2.067 119 A HA -0.336 3.993 4.320 0.015 0.000 0.217 119 A C 0.955 178.556 177.584 0.029 0.000 1.156 119 A CA 2.750 54.803 52.037 0.027 0.000 0.683 119 A CB -0.620 18.389 19.000 0.015 0.000 0.808 119 A HN -0.075 8.084 8.150 0.042 0.016 0.455 120 D N -2.041 118.392 120.400 0.054 0.000 2.213 120 D HA -0.165 4.494 4.640 0.032 0.000 0.205 120 D C 1.508 177.866 176.300 0.098 0.000 0.961 120 D CA 3.774 57.808 54.000 0.056 0.000 0.853 120 D CB 0.318 41.149 40.800 0.052 0.000 0.967 120 D HN -0.704 7.541 8.370 0.063 0.162 0.496 121 Y N 0.450 120.742 120.300 -0.013 0.000 2.133 121 Y HA -0.313 4.227 4.550 -0.017 0.000 0.287 121 Y C 1.801 177.694 175.900 -0.013 0.000 1.134 121 Y CA 1.804 59.895 58.100 -0.016 0.000 1.133 121 Y CB 0.008 38.456 38.460 -0.020 0.000 0.987 121 Y HN -0.471 7.934 8.280 0.209 0.000 0.502 122 K N -1.954 118.280 120.400 -0.276 0.000 2.281 122 K HA -0.408 3.543 4.320 -0.615 0.000 0.203 122 K C 2.040 178.516 176.600 -0.207 0.000 1.046 122 K CA 3.166 59.239 56.287 -0.357 0.000 0.938 122 K CB -0.708 31.680 32.500 -0.187 0.000 0.737 122 K HN -0.611 7.599 8.250 -0.066 0.000 0.458 123 S N -1.683 113.953 115.700 -0.106 0.000 2.496 123 S HA -0.110 4.321 4.470 -0.065 0.000 0.224 123 S C 0.995 175.566 174.600 -0.048 0.000 0.996 123 S CA 3.065 61.229 58.200 -0.059 0.000 0.927 123 S CB -0.383 62.803 63.200 -0.023 0.000 0.774 123 S HN -0.276 7.841 8.310 -0.069 0.151 0.524 124 K N 0.020 120.393 120.400 -0.045 0.000 2.228 124 K HA -0.149 4.176 4.320 0.008 0.000 0.202 124 K C 1.032 177.612 176.600 -0.033 0.000 1.051 124 K CA 1.409 57.695 56.287 -0.002 0.000 0.960 124 K CB 0.079 32.633 32.500 0.089 0.000 0.743 124 K HN 0.013 8.043 8.250 -0.062 0.183 0.458 125 R N -5.088 115.345 120.500 -0.113 0.000 2.365 125 R HA 0.161 4.470 4.340 -0.052 0.000 0.223 125 R C 1.513 177.759 176.300 -0.090 0.000 0.899 125 R CA 0.392 56.429 56.100 -0.105 0.000 1.059 125 R CB -0.082 30.112 30.300 -0.176 0.000 1.086 125 R HN -0.751 7.379 8.270 -0.187 0.028 0.522 126 E N -0.767 119.378 120.200 -0.091 0.000 2.230 126 E HA -0.082 4.226 4.350 -0.069 0.000 0.192 126 E C -0.377 176.197 176.600 -0.042 0.000 0.987 126 E CA 1.447 57.806 56.400 -0.068 0.000 0.841 126 E CB 0.765 30.425 29.700 -0.067 0.000 0.783 126 E HN -0.294 7.842 8.360 -0.102 0.163 0.481 127 A N -1.143 121.657 122.820 -0.034 0.000 2.483 127 A HA 0.251 4.559 4.320 -0.020 0.000 0.308 127 A C -2.010 175.565 177.584 -0.014 0.000 1.291 127 A CA -0.640 51.385 52.037 -0.021 0.000 0.774 127 A CB 0.434 19.424 19.000 -0.016 0.000 1.134 127 A HN -0.609 7.491 8.150 -0.039 0.027 0.471 128 K N 0.000 120.392 120.400 -0.013 0.000 2.780 128 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 128 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 128 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 128 K HN 0.000 8.241 8.250 -0.015 0.000 0.543