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 2k8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL GGKTLVMAVY DFDRFSKHDI DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSAEK 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 E HA 0.000 4.356 4.350 0.009 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 K N 1.352 121.759 120.400 0.012 0.000 2.535 2 K HA 0.498 4.949 4.320 0.015 -0.122 0.251 2 K C -1.786 174.820 176.600 0.010 0.000 0.942 2 K CA -0.593 55.701 56.287 0.012 0.000 0.798 2 K CB 2.504 35.010 32.500 0.010 0.000 1.267 2 K HN 0.848 9.104 8.250 0.009 0.000 0.434 3 L N 2.841 124.070 121.223 0.010 0.000 3.360 3 L HA 0.394 4.738 4.340 0.007 0.000 0.303 3 L C -0.950 175.923 176.870 0.004 0.000 1.218 3 L CA -0.689 54.155 54.840 0.008 0.000 1.059 3 L CB 2.867 44.932 42.059 0.011 0.000 1.468 3 L HN 0.166 8.403 8.230 0.011 0.000 0.614 4 G N -1.852 106.950 108.800 0.004 0.000 2.418 4 G HA2 -0.299 3.662 3.960 0.002 0.000 0.206 4 G HA3 -0.299 3.944 3.960 0.000 -0.283 0.206 4 G C -2.450 172.449 174.900 -0.002 0.000 1.202 4 G CA -0.487 44.614 45.100 0.001 0.000 1.061 4 G HN -0.854 7.440 8.290 0.006 0.000 0.563 5 K N -0.222 120.177 120.400 -0.002 0.000 2.422 5 K HA 0.558 4.990 4.320 -0.007 -0.116 0.251 5 K C -2.333 174.269 176.600 0.003 0.000 0.933 5 K CA -0.808 55.484 56.287 0.008 0.000 0.798 5 K CB 4.601 37.124 32.500 0.038 0.000 1.238 5 K HN -0.353 7.896 8.250 -0.001 0.000 0.428 6 L N 4.310 125.515 121.223 -0.029 0.000 2.319 6 L HA 0.592 5.097 4.340 0.003 -0.162 0.281 6 L C -1.865 175.078 176.870 0.122 0.000 1.005 6 L CA -1.590 53.224 54.840 -0.043 0.000 0.828 6 L CB 3.006 44.911 42.059 -0.257 0.000 1.227 6 L HN 0.939 9.134 8.230 -0.059 0.000 0.415 7 Q N 7.298 127.233 119.800 0.225 0.000 2.294 7 Q HA 0.459 5.273 4.340 0.531 -0.156 0.257 7 Q C -0.692 175.547 176.000 0.399 0.000 0.955 7 Q CA -1.827 54.218 55.803 0.402 0.000 0.936 7 Q CB -0.066 28.903 28.738 0.384 0.000 1.188 7 Q HN 0.470 8.831 8.270 0.152 0.000 0.420 8 Y N 1.349 121.691 120.300 0.070 0.000 2.625 8 Y HA 0.495 5.095 4.550 0.083 0.000 0.338 8 Y C -2.709 173.198 175.900 0.011 0.000 1.123 8 Y CA -2.992 55.139 58.100 0.052 0.000 1.046 8 Y CB 3.353 41.845 38.460 0.055 0.000 1.299 8 Y HN 0.777 9.318 8.280 0.435 0.000 0.464 9 S N -1.041 114.650 115.700 -0.015 0.000 2.733 9 S HA 0.384 4.824 4.470 -0.288 -0.142 0.294 9 S C -1.223 173.355 174.600 -0.038 0.000 1.149 9 S CA -0.880 57.248 58.200 -0.121 0.000 1.034 9 S CB 1.241 64.421 63.200 -0.034 0.000 1.015 9 S HN 0.611 9.016 8.310 0.159 0.000 0.486 10 L N 5.709 126.878 121.223 -0.090 0.000 2.295 10 L HA 0.831 5.402 4.340 0.064 -0.192 0.285 10 L C -0.646 176.250 176.870 0.042 0.000 1.035 10 L CA -1.001 53.846 54.840 0.012 0.000 0.806 10 L CB 1.762 43.831 42.059 0.016 0.000 1.214 10 L HN 0.504 8.484 8.230 -0.205 0.128 0.426 11 D N 0.275 120.719 120.400 0.073 0.000 2.601 11 D HA 0.532 5.286 4.640 0.189 0.000 0.230 11 D C -1.408 174.982 176.300 0.150 0.000 1.106 11 D CA -1.541 52.531 54.000 0.119 0.000 0.873 11 D CB 3.888 44.716 40.800 0.047 0.000 1.515 11 D HN 0.171 8.578 8.370 0.061 0.000 0.468 12 Y N -2.096 118.213 120.300 0.014 0.000 2.387 12 Y HA 0.590 5.122 4.550 -0.030 0.000 0.336 12 Y C -1.877 173.963 175.900 -0.101 0.000 1.067 12 Y CA -2.198 55.894 58.100 -0.013 0.000 1.114 12 Y CB 1.954 40.443 38.460 0.049 0.000 1.208 12 Y HN -0.120 8.452 8.280 0.486 0.000 0.458 13 D N 3.250 123.501 120.400 -0.248 0.000 2.391 13 D HA 0.307 4.429 4.640 -0.864 0.000 0.245 13 D C -0.673 175.428 176.300 -0.331 0.000 1.069 13 D CA -1.813 51.891 54.000 -0.492 0.000 0.831 13 D CB 2.915 43.518 40.800 -0.328 0.000 1.204 13 D HN 0.058 8.400 8.370 -0.046 0.000 0.503 14 F N 2.288 122.121 119.950 -0.194 0.000 2.695 14 F HA 0.340 4.822 4.527 -0.076 0.000 0.303 14 F C 0.190 175.951 175.800 -0.065 0.000 1.091 14 F CA -0.938 56.994 58.000 -0.114 0.000 1.300 14 F CB -0.316 38.604 39.000 -0.133 0.000 1.071 14 F HN 0.336 7.611 8.300 -1.708 0.000 0.578 15 Q N 1.959 121.700 119.800 -0.099 0.000 2.324 15 Q HA -0.067 4.342 4.340 0.115 0.000 0.207 15 Q C 0.858 176.849 176.000 -0.015 0.000 0.928 15 Q CA 1.383 57.183 55.803 -0.005 0.000 0.890 15 Q CB 0.571 29.258 28.738 -0.085 0.000 1.001 15 Q HN 0.398 8.810 8.270 -0.375 -0.367 0.517 16 N N -2.034 116.630 118.700 -0.060 0.000 2.220 16 N HA -0.024 4.701 4.740 -0.025 0.000 0.195 16 N C -0.485 175.015 175.510 -0.016 0.000 1.123 16 N CA -0.823 52.202 53.050 -0.042 0.000 0.874 16 N CB 0.638 39.081 38.487 -0.074 0.000 0.995 16 N HN -0.719 7.779 8.380 -0.119 -0.190 0.498 17 N N -0.803 117.906 118.700 0.015 0.000 2.663 17 N HA -0.414 4.496 4.740 0.128 -0.093 0.263 17 N C -2.134 173.399 175.510 0.037 0.000 1.109 17 N CA 1.438 54.533 53.050 0.074 0.000 0.701 17 N CB -1.432 37.112 38.487 0.095 0.000 0.879 17 N HN 0.236 8.561 8.380 -0.001 0.053 0.550 18 Q N -7.037 112.780 119.800 0.029 0.000 2.687 18 Q HA 0.539 5.183 4.340 0.098 -0.245 0.295 18 Q C -2.110 173.937 176.000 0.080 0.000 0.920 18 Q CA -1.322 54.509 55.803 0.047 0.000 0.766 18 Q CB 3.398 32.109 28.738 -0.044 0.000 1.467 18 Q HN -0.505 7.772 8.270 0.011 0.000 0.415 19 L N -0.389 120.934 121.223 0.167 0.000 2.296 19 L HA 0.388 4.780 4.340 0.086 0.000 0.286 19 L C -1.355 175.530 176.870 0.025 0.000 1.023 19 L CA -0.937 53.960 54.840 0.095 0.000 0.812 19 L CB 2.080 44.144 42.059 0.007 0.000 1.223 19 L HN -0.043 8.370 8.230 0.306 0.000 0.421 20 L N 5.439 126.666 121.223 0.006 0.000 2.342 20 L HA 0.263 4.572 4.340 -0.052 0.000 0.285 20 L C -1.478 175.427 176.870 0.057 0.000 1.095 20 L CA -1.331 53.504 54.840 -0.008 0.000 0.843 20 L CB -0.191 41.853 42.059 -0.025 0.000 1.201 20 L HN 0.858 9.101 8.230 0.022 0.000 0.445 21 V N 8.272 128.249 119.914 0.105 0.000 2.339 21 V HA 0.094 4.349 4.120 0.225 0.000 0.261 21 V C -1.615 174.632 176.094 0.255 0.000 1.058 21 V CA 0.045 62.491 62.300 0.243 0.000 0.897 21 V CB -0.424 31.665 31.823 0.443 0.000 1.052 21 V HN 0.208 8.422 8.190 0.040 0.000 0.480 22 G N 8.024 116.956 108.800 0.220 0.000 2.588 22 G HA2 0.631 4.884 3.960 0.215 0.000 0.312 22 G HA3 0.631 4.682 3.960 0.151 0.000 0.312 22 G C -2.038 173.009 174.900 0.246 0.000 1.257 22 G CA -1.293 43.929 45.100 0.204 0.000 0.994 22 G HN -0.223 8.188 8.290 0.202 0.000 0.498 23 I N 2.355 123.081 120.570 0.260 0.000 2.440 23 I HA 0.392 4.762 4.170 0.334 0.000 0.294 23 I C -1.388 174.850 176.117 0.202 0.000 0.995 23 I CA -2.358 59.096 61.300 0.258 0.000 1.306 23 I CB 1.113 39.237 38.000 0.208 0.000 1.407 23 I HN -0.553 7.812 8.210 0.257 0.000 0.501 24 I N 3.500 124.185 120.570 0.191 0.000 2.368 24 I HA 0.078 4.540 4.170 0.132 -0.213 0.238 24 I C -0.037 176.146 176.117 0.110 0.000 1.076 24 I CA 2.255 63.642 61.300 0.145 0.000 1.397 24 I CB 1.092 39.183 38.000 0.152 0.000 1.141 24 I HN 0.757 8.995 8.210 0.229 0.110 0.430 25 Q N -6.018 113.844 119.800 0.102 0.000 2.575 25 Q HA 0.561 5.055 4.340 0.035 -0.133 0.290 25 Q C -2.478 173.549 176.000 0.044 0.000 0.963 25 Q CA -1.354 54.481 55.803 0.054 0.000 0.783 25 Q CB 3.621 32.380 28.738 0.035 0.000 1.467 25 Q HN -0.686 7.664 8.270 0.132 0.000 0.402 26 A N -0.880 121.948 122.820 0.014 0.000 2.374 26 A HA 0.973 5.505 4.320 0.012 -0.205 0.305 26 A C -2.509 175.076 177.584 0.001 0.000 1.053 26 A CA -1.585 50.456 52.037 0.007 0.000 0.726 26 A CB 3.625 22.627 19.000 0.003 0.000 1.229 26 A HN -0.055 8.093 8.150 -0.004 0.000 0.431 27 A N 1.383 124.203 122.820 0.001 0.000 2.435 27 A HA 0.823 5.142 4.320 -0.001 0.000 0.296 27 A C -1.089 176.495 177.584 -0.000 0.000 1.147 27 A CA -2.318 49.718 52.037 -0.002 0.000 0.775 27 A CB 3.854 22.849 19.000 -0.009 0.000 1.340 27 A HN 0.073 8.225 8.150 0.002 0.000 0.427 28 E N -5.339 114.861 120.200 0.001 0.000 2.868 28 E HA -0.476 3.875 4.350 0.003 0.000 0.278 28 E C -0.911 175.693 176.600 0.007 0.000 1.009 28 E CA 1.155 57.557 56.400 0.003 0.000 0.856 28 E CB -2.659 27.041 29.700 0.000 0.000 1.428 28 E HN 0.444 8.804 8.360 0.000 0.000 0.423 29 L N -0.328 120.902 121.223 0.011 0.000 2.410 29 L HA -0.017 4.331 4.340 0.013 0.000 0.273 29 L C -1.674 175.208 176.870 0.020 0.000 1.152 29 L CA -1.073 53.777 54.840 0.017 0.000 0.855 29 L CB -0.374 41.700 42.059 0.025 0.000 1.129 29 L HN -0.885 7.316 8.230 0.011 0.036 0.463 30 P HA 0.007 4.438 4.420 0.018 0.000 0.270 30 P C -1.347 175.970 177.300 0.029 0.000 1.223 30 P CA -0.361 62.751 63.100 0.020 0.000 0.785 30 P CB 0.663 32.372 31.700 0.015 0.000 0.923 31 A N 1.182 124.020 122.820 0.030 0.000 2.303 31 A HA 0.618 4.965 4.320 0.045 0.000 0.317 31 A C -0.976 176.635 177.584 0.045 0.000 1.149 31 A CA -1.249 50.811 52.037 0.039 0.000 0.822 31 A CB 2.282 21.302 19.000 0.033 0.000 1.131 31 A HN 0.293 8.458 8.150 0.025 0.000 0.493 32 L N 0.664 121.923 121.223 0.060 0.000 2.664 32 L HA 0.343 4.722 4.340 0.064 0.000 0.198 32 L C -0.100 176.820 176.870 0.084 0.000 1.057 32 L CA 0.694 55.579 54.840 0.074 0.000 0.871 32 L CB 1.883 43.999 42.059 0.095 0.000 1.364 32 L HN 0.330 8.498 8.230 0.063 0.100 0.483 33 D N 1.049 121.499 120.400 0.084 0.000 2.401 33 D HA -0.191 4.508 4.640 0.099 0.000 0.254 33 D C -0.409 175.922 176.300 0.051 0.000 1.192 33 D CA 0.249 54.296 54.000 0.077 0.000 0.885 33 D CB 0.916 41.758 40.800 0.069 0.000 1.147 33 D HN -0.552 7.868 8.370 0.083 0.000 0.478 34 M N 6.730 126.355 119.600 0.042 0.000 2.274 34 M HA -0.377 4.118 4.480 0.026 0.000 0.377 34 M C 0.395 176.700 176.300 0.009 0.000 1.428 34 M CA 1.087 56.398 55.300 0.018 0.000 0.907 34 M CB 0.059 32.655 32.600 -0.007 0.000 1.974 34 M HN 0.284 8.608 8.290 0.056 0.000 0.479 35 G N 3.492 112.298 108.800 0.011 0.000 2.164 35 G HA2 -0.162 3.801 3.960 0.004 0.000 0.154 35 G HA3 -0.162 3.802 3.960 0.005 0.000 0.154 35 G C -0.219 174.690 174.900 0.014 0.000 1.014 35 G CA -0.605 44.500 45.100 0.008 0.000 0.683 35 G HN 0.394 8.692 8.290 0.014 0.000 0.500 36 G N -0.045 108.767 108.800 0.019 0.000 2.248 36 G HA2 -0.346 3.627 3.960 0.022 0.000 0.263 36 G HA3 -0.346 3.624 3.960 0.017 0.000 0.263 36 G C -0.938 173.978 174.900 0.026 0.000 1.082 36 G CA 0.348 45.461 45.100 0.021 0.000 0.863 36 G HN -0.001 8.302 8.290 0.021 0.000 0.495 37 T N -3.065 111.509 114.554 0.034 0.000 2.787 37 T HA 0.387 4.761 4.350 0.040 0.000 0.297 37 T C -1.749 172.984 174.700 0.055 0.000 1.221 37 T CA -1.381 60.744 62.100 0.042 0.000 1.006 37 T CB 2.633 71.525 68.868 0.040 0.000 1.328 37 T HN -0.525 7.736 8.240 0.035 0.000 0.509 38 S N -1.888 113.852 115.700 0.067 0.000 2.615 38 S HA 0.224 4.746 4.470 0.087 0.000 0.269 38 S C -2.341 172.324 174.600 0.109 0.000 1.161 38 S CA -0.432 57.819 58.200 0.086 0.000 0.817 38 S CB 3.672 66.921 63.200 0.081 0.000 1.131 38 S HN 0.048 8.398 8.310 0.066 0.000 0.467 39 D N 1.614 122.098 120.400 0.139 0.000 2.551 39 D HA 0.845 5.782 4.640 0.167 -0.196 0.294 39 D C -2.025 174.426 176.300 0.251 0.000 1.201 39 D CA -2.326 51.784 54.000 0.183 0.000 0.941 39 D CB 1.111 42.028 40.800 0.195 0.000 0.995 39 D HN 0.488 9.353 8.370 0.137 -0.413 0.502 40 P HA 0.397 5.134 4.420 0.163 -0.219 0.287 40 P C -1.688 175.808 177.300 0.326 0.000 1.307 40 P CA -0.927 62.301 63.100 0.213 0.000 0.777 40 P CB -0.351 31.433 31.700 0.141 0.000 0.883 41 Y N 1.765 122.110 120.300 0.074 0.000 2.338 41 Y HA 0.453 5.036 4.550 0.055 0.000 0.333 41 Y C -2.238 173.659 175.900 -0.005 0.000 0.968 41 Y CA -3.005 55.065 58.100 -0.050 0.000 1.123 41 Y CB 1.858 40.124 38.460 -0.323 0.000 1.165 41 Y HN 1.100 9.300 8.280 0.047 0.108 0.452 42 V N -0.350 119.566 119.914 0.003 0.000 2.614 42 V HA 0.326 4.506 4.120 -0.136 -0.141 0.291 42 V C -0.635 175.362 176.094 -0.162 0.000 1.049 42 V CA -1.039 61.215 62.300 -0.078 0.000 1.038 42 V CB 0.363 32.202 31.823 0.027 0.000 0.980 42 V HN 0.078 8.370 8.190 0.169 0.000 0.481 43 K N 4.907 125.157 120.400 -0.250 0.000 2.471 43 K HA 0.693 4.945 4.320 -0.364 -0.150 0.252 43 K C -0.637 175.678 176.600 -0.475 0.000 0.938 43 K CA -2.000 54.054 56.287 -0.388 0.000 0.796 43 K CB 3.090 35.313 32.500 -0.461 0.000 1.161 43 K HN 0.881 9.006 8.250 -0.210 0.000 0.425 44 V N 1.061 120.641 119.914 -0.557 0.000 2.498 44 V HA 0.501 4.557 4.120 -0.353 -0.148 0.279 44 V C -1.254 174.528 176.094 -0.520 0.000 1.048 44 V CA -1.251 60.722 62.300 -0.545 0.000 0.967 44 V CB -0.494 30.753 31.823 -0.960 0.000 0.988 44 V HN -0.072 7.789 8.190 -0.547 0.000 0.473 45 F N 5.379 125.270 119.950 -0.099 0.000 2.631 45 F HA 0.417 4.935 4.527 -0.014 0.000 0.328 45 F C -1.277 174.535 175.800 0.020 0.000 1.067 45 F CA -1.384 56.600 58.000 -0.026 0.000 0.969 45 F CB 4.036 43.025 39.000 -0.018 0.000 1.332 45 F HN 0.323 8.609 8.300 -0.023 0.000 0.490 46 L N -2.218 119.184 121.223 0.299 0.000 2.322 46 L HA 0.454 4.904 4.340 0.184 0.000 0.252 46 L C -0.736 176.201 176.870 0.112 0.000 1.055 46 L CA -1.594 53.359 54.840 0.188 0.000 0.849 46 L CB 4.137 46.300 42.059 0.174 0.000 1.446 46 L HN 0.119 8.568 8.230 0.364 0.000 0.416 47 L N -2.645 118.629 121.223 0.085 0.000 2.671 47 L HA 0.551 4.907 4.340 0.027 0.000 0.188 47 L C -0.734 176.156 176.870 0.033 0.000 1.165 47 L CA -1.177 53.691 54.840 0.046 0.000 0.926 47 L CB -2.192 39.895 42.059 0.047 0.000 1.664 47 L HN 0.251 8.545 8.230 0.106 0.000 0.512 48 P HA -0.243 4.180 4.420 0.005 0.000 0.221 48 P C 0.413 177.722 177.300 0.015 0.000 1.141 48 P CA 2.131 65.238 63.100 0.011 0.000 0.794 48 P CB -0.157 31.547 31.700 0.007 0.000 0.764 49 D N -2.945 117.468 120.400 0.022 0.000 2.103 49 D HA -0.306 4.334 4.640 0.000 0.000 0.190 49 D C 1.133 177.440 176.300 0.012 0.000 0.997 49 D CA 2.501 56.507 54.000 0.010 0.000 0.833 49 D CB 0.179 40.985 40.800 0.009 0.000 0.961 49 D HN -0.059 8.251 8.370 0.032 0.080 0.447 50 K N -5.121 115.301 120.400 0.038 0.000 3.003 50 K HA -0.339 4.041 4.320 0.100 0.000 0.257 50 K C -0.836 175.789 176.600 0.041 0.000 0.958 50 K CA 1.284 57.606 56.287 0.059 0.000 0.707 50 K CB -3.141 29.389 32.500 0.049 0.000 1.279 50 K HN -0.308 7.973 8.250 0.052 0.000 0.479 51 K N -2.054 118.350 120.400 0.006 0.000 2.675 51 K HA -0.101 4.218 4.320 -0.001 0.000 0.213 51 K C -2.451 174.141 176.600 -0.012 0.000 1.074 51 K CA -0.167 56.108 56.287 -0.020 0.000 1.172 51 K CB 0.301 32.759 32.500 -0.070 0.000 0.927 51 K HN -0.517 7.977 8.250 -0.010 -0.251 0.471 52 K N -3.669 116.771 120.400 0.067 0.000 2.600 52 K HA 0.147 4.553 4.320 0.144 0.000 0.262 52 K C -2.472 174.255 176.600 0.213 0.000 0.935 52 K CA -0.132 56.254 56.287 0.165 0.000 0.866 52 K CB 1.985 34.617 32.500 0.219 0.000 1.354 52 K HN -0.557 7.647 8.250 0.086 0.097 0.419 53 K N 4.014 124.548 120.400 0.224 0.000 2.707 53 K HA 0.321 4.790 4.320 -0.033 -0.169 0.283 53 K C -2.061 174.616 176.600 0.129 0.000 1.105 53 K CA 0.242 56.583 56.287 0.089 0.000 1.018 53 K CB 1.575 34.128 32.500 0.089 0.000 1.315 53 K HN 0.124 8.538 8.250 0.273 0.000 0.495 54 F N 5.972 125.833 119.950 -0.148 0.000 2.529 54 F HA 0.286 4.792 4.527 -0.035 0.000 0.320 54 F C -2.338 173.338 175.800 -0.208 0.000 1.118 54 F CA -0.659 57.288 58.000 -0.088 0.000 0.915 54 F CB 3.616 42.699 39.000 0.138 0.000 1.161 54 F HN 0.032 8.254 8.300 -0.129 0.000 0.445 55 E N 7.002 126.675 120.200 -0.879 0.000 2.166 55 E HA 0.414 4.475 4.350 -0.481 0.000 0.275 55 E C -0.515 175.510 176.600 -0.959 0.000 0.941 55 E CA -1.370 54.622 56.400 -0.680 0.000 0.784 55 E CB 3.010 32.482 29.700 -0.379 0.000 1.115 55 E HN 0.210 8.032 8.360 -0.898 0.000 0.399 56 T N 0.358 114.607 114.554 -0.509 0.000 2.754 56 T HA 0.020 4.112 4.350 -0.431 0.000 0.286 56 T C 0.221 174.636 174.700 -0.476 0.000 0.997 56 T CA -0.575 61.298 62.100 -0.377 0.000 0.982 56 T CB 1.242 70.075 68.868 -0.060 0.000 1.027 56 T HN 0.147 8.218 8.240 -0.281 0.000 0.529 57 K N 1.240 121.304 120.400 -0.560 0.000 2.401 57 K HA -0.162 3.814 4.320 -0.573 0.000 0.278 57 K C -0.217 175.848 176.600 -0.891 0.000 1.018 57 K CA 0.004 55.876 56.287 -0.691 0.000 0.981 57 K CB 0.915 32.927 32.500 -0.813 0.000 0.933 57 K HN -0.137 8.008 8.250 -0.471 -0.178 0.477 58 V N 5.342 124.819 119.914 -0.727 0.000 2.420 58 V HA -0.155 3.571 4.120 -0.656 0.000 0.274 58 V C -0.995 174.851 176.094 -0.414 0.000 1.003 58 V CA 0.661 62.570 62.300 -0.651 0.000 1.092 58 V CB 0.440 31.854 31.823 -0.682 0.000 1.002 58 V HN 0.232 8.031 8.190 -0.652 0.000 0.473 59 H N 9.645 128.678 119.070 -0.063 0.000 2.982 59 H HA 0.143 4.684 4.556 -0.025 0.000 0.261 59 H C -1.201 174.149 175.328 0.038 0.000 1.603 59 H CA -2.233 53.812 56.048 -0.005 0.000 1.398 59 H CB -1.654 28.128 29.762 0.035 0.000 1.693 59 H HN 0.253 8.271 8.280 -0.437 0.000 0.535 60 R N 2.890 123.447 120.500 0.096 0.000 2.537 60 R HA -0.206 4.441 4.340 0.114 -0.238 0.280 60 R C -0.405 175.954 176.300 0.098 0.000 1.058 60 R CA 0.226 56.383 56.100 0.096 0.000 1.057 60 R CB -0.560 29.782 30.300 0.069 0.000 0.973 60 R HN -0.463 7.806 8.270 0.047 0.028 0.438 61 K N 0.856 121.311 120.400 0.091 0.000 4.387 61 K HA -0.465 3.959 4.320 0.070 -0.063 0.290 61 K C -0.980 175.664 176.600 0.074 0.000 0.936 61 K CA 1.177 57.508 56.287 0.073 0.000 0.890 61 K CB -3.259 29.275 32.500 0.056 0.000 1.617 61 K HN 0.643 9.398 8.250 0.098 -0.446 0.437 62 T N -1.952 112.651 114.554 0.081 0.000 2.885 62 T HA 0.128 4.511 4.350 0.055 0.000 0.322 62 T C -1.453 173.283 174.700 0.060 0.000 1.387 62 T CA -1.280 60.861 62.100 0.069 0.000 1.041 62 T CB 1.147 70.063 68.868 0.079 0.000 1.287 62 T HN 0.079 8.373 8.240 0.090 0.000 0.491 63 L N 1.243 122.490 121.223 0.040 0.000 2.966 63 L HA 0.313 4.676 4.340 0.039 0.000 0.262 63 L C -2.070 174.811 176.870 0.018 0.000 1.165 63 L CA -0.560 54.299 54.840 0.031 0.000 0.978 63 L CB 0.958 43.032 42.059 0.025 0.000 1.337 63 L HN 0.233 8.484 8.230 0.034 0.000 0.563 64 N N -0.635 118.071 118.700 0.011 0.000 2.839 64 N HA 0.506 5.493 4.740 -0.007 -0.251 0.230 64 N C -2.738 172.758 175.510 -0.023 0.000 1.388 64 N CA -1.677 51.371 53.050 -0.004 0.000 0.747 64 N CB 2.893 41.379 38.487 -0.001 0.000 1.411 64 N HN -0.853 7.478 8.380 0.019 0.060 0.556 65 P HA 0.166 4.520 4.420 -0.110 0.000 0.286 65 P C -1.990 175.240 177.300 -0.117 0.000 1.269 65 P CA -0.617 62.379 63.100 -0.174 0.000 0.787 65 P CB 1.412 32.816 31.700 -0.494 0.000 0.920 66 V N -1.814 118.076 119.914 -0.039 0.000 2.320 66 V HA 0.351 4.627 4.120 0.021 -0.144 0.268 66 V C -1.442 174.706 176.094 0.090 0.000 1.021 66 V CA -1.864 60.449 62.300 0.020 0.000 0.813 66 V CB -0.944 30.885 31.823 0.011 0.000 1.054 66 V HN -0.030 8.152 8.190 -0.013 0.000 0.444 67 F N 7.625 127.562 119.950 -0.023 0.000 2.640 67 F HA 0.117 4.679 4.527 0.058 0.000 0.285 67 F C -0.217 175.635 175.800 0.087 0.000 1.031 67 F CA 0.207 58.243 58.000 0.060 0.000 1.240 67 F CB 1.980 41.071 39.000 0.153 0.000 1.011 67 F HN -0.031 8.371 8.300 0.171 0.000 0.656 68 N N -0.568 118.303 118.700 0.286 0.000 2.726 68 N HA -0.379 4.845 4.740 0.211 -0.358 0.253 68 N C -1.837 173.850 175.510 0.296 0.000 1.059 68 N CA 0.155 53.338 53.050 0.222 0.000 0.701 68 N CB -0.606 37.951 38.487 0.116 0.000 0.899 68 N HN -0.008 8.535 8.380 0.273 0.000 0.548 69 E N -1.027 119.410 120.200 0.396 0.000 2.404 69 E HA -0.162 4.455 4.350 0.445 0.000 0.261 69 E C -0.741 176.036 176.600 0.295 0.000 1.074 69 E CA 0.156 56.802 56.400 0.411 0.000 0.917 69 E CB 0.718 30.696 29.700 0.463 0.000 0.965 69 E HN -0.112 8.488 8.360 0.400 0.000 0.433 70 Q N 1.725 121.650 119.800 0.208 0.000 2.325 70 Q HA 0.178 4.598 4.340 0.134 0.000 0.262 70 Q C -1.244 174.722 176.000 -0.057 0.000 0.968 70 Q CA -0.984 54.868 55.803 0.083 0.000 0.877 70 Q CB 1.215 29.960 28.738 0.012 0.000 1.253 70 Q HN 0.136 8.539 8.270 0.222 0.000 0.448 71 F N 8.277 128.161 119.950 -0.110 0.000 2.444 71 F HA 0.356 4.542 4.527 -0.567 0.000 0.342 71 F C -2.083 173.666 175.800 -0.086 0.000 1.121 71 F CA -2.058 55.833 58.000 -0.181 0.000 0.997 71 F CB 2.775 41.822 39.000 0.077 0.000 1.130 71 F HN 0.456 8.888 8.300 0.220 0.000 0.454 72 T N 10.878 124.994 114.554 -0.729 0.000 2.794 72 T HA 0.250 4.506 4.350 -0.437 -0.168 0.304 72 T C -0.791 173.330 174.700 -0.964 0.000 0.973 72 T CA -0.523 61.194 62.100 -0.639 0.000 0.972 72 T CB 0.081 68.735 68.868 -0.356 0.000 0.952 72 T HN 0.401 8.331 8.240 -0.516 0.000 0.509 73 F N 9.262 128.663 119.950 -0.915 0.000 2.679 73 F HA -0.109 3.954 4.527 -0.773 0.000 0.351 73 F C -1.275 174.360 175.800 -0.275 0.000 1.279 73 F CA -1.417 56.219 58.000 -0.608 0.000 1.227 73 F CB -0.329 38.502 39.000 -0.282 0.000 1.623 73 F HN 0.204 8.353 8.300 -0.403 -0.090 0.666 74 K N 6.683 126.828 120.400 -0.424 0.000 2.163 74 K HA -0.136 4.065 4.320 -0.198 0.000 0.267 74 K C -1.315 175.073 176.600 -0.354 0.000 1.098 74 K CA 0.417 56.531 56.287 -0.289 0.000 1.062 74 K CB -1.565 30.814 32.500 -0.201 0.000 1.033 74 K HN 0.120 8.064 8.250 -0.445 0.038 0.396 75 V N 3.598 123.353 119.914 -0.264 0.000 2.851 75 V HA 0.282 4.299 4.120 -0.171 0.000 0.290 75 V C -3.098 172.977 176.094 -0.031 0.000 1.330 75 V CA -2.890 59.290 62.300 -0.200 0.000 0.944 75 V CB 4.616 36.218 31.823 -0.368 0.000 1.090 75 V HN -0.187 7.913 8.190 -0.150 0.000 0.436 76 P HA 0.050 4.725 4.420 0.043 -0.230 0.267 76 P C 0.816 178.089 177.300 -0.044 0.000 1.200 76 P CA -0.245 62.837 63.100 -0.030 0.000 0.772 76 P CB 0.225 31.858 31.700 -0.112 0.000 0.855 77 Y N 2.965 123.206 120.300 -0.098 0.000 2.384 77 Y HA -0.352 4.060 4.550 -0.231 0.000 0.289 77 Y C 1.202 177.025 175.900 -0.129 0.000 1.152 77 Y CA 2.489 60.438 58.100 -0.250 0.000 1.258 77 Y CB -1.088 37.024 38.460 -0.580 0.000 0.979 77 Y HN 0.408 9.204 8.280 0.294 -0.340 0.549 78 S N 0.061 115.325 115.700 -0.727 0.000 2.481 78 S HA -0.209 4.037 4.470 -0.374 0.000 0.231 78 S C 1.176 175.672 174.600 -0.173 0.000 0.996 78 S CA 2.280 60.195 58.200 -0.476 0.000 0.942 78 S CB -0.713 62.161 63.200 -0.543 0.000 0.768 78 S HN 0.166 7.876 8.310 -0.939 0.037 0.520 79 E N -0.208 119.923 120.200 -0.115 0.000 2.465 79 E HA 0.157 4.491 4.350 -0.027 0.000 0.195 79 E C 0.327 176.960 176.600 0.055 0.000 1.028 79 E CA -0.460 55.924 56.400 -0.027 0.000 0.899 79 E CB 0.410 30.089 29.700 -0.035 0.000 1.032 79 E HN -0.126 7.957 8.360 -0.145 0.189 0.468 80 L N -3.182 118.087 121.223 0.077 0.000 2.492 80 L HA 0.114 4.581 4.340 0.213 0.000 0.223 80 L C 1.379 178.323 176.870 0.123 0.000 1.132 80 L CA 1.747 56.674 54.840 0.146 0.000 0.850 80 L CB 0.123 42.269 42.059 0.145 0.000 0.966 80 L HN -0.685 7.382 8.230 0.029 0.180 0.454 81 G N 0.330 109.186 108.800 0.092 0.000 2.408 81 G HA2 -0.194 3.947 3.960 0.086 0.000 0.217 81 G HA3 -0.194 3.804 3.960 0.063 0.000 0.217 81 G C 0.172 175.112 174.900 0.066 0.000 1.150 81 G CA 1.116 46.263 45.100 0.077 0.000 0.776 81 G HN -0.067 8.216 8.290 0.072 0.050 0.542 82 G N -1.317 107.521 108.800 0.063 0.000 4.098 82 G HA2 0.124 4.116 3.960 0.054 0.000 0.300 82 G HA3 0.124 4.109 3.960 0.043 0.000 0.300 82 G C -1.521 173.427 174.900 0.080 0.000 1.187 82 G CA -0.515 44.619 45.100 0.058 0.000 0.964 82 G HN -0.582 7.745 8.290 0.061 0.000 0.559 83 K N 0.888 121.359 120.400 0.118 0.000 2.507 83 K HA 0.310 4.721 4.320 0.152 0.000 0.252 83 K C -1.885 174.824 176.600 0.182 0.000 0.943 83 K CA -1.166 55.231 56.287 0.184 0.000 0.808 83 K CB 2.643 35.322 32.500 0.299 0.000 1.142 83 K HN -0.847 7.399 8.250 0.114 0.073 0.426 84 T N 7.289 121.939 114.554 0.159 0.000 2.833 84 T HA 0.315 4.711 4.350 0.077 0.000 0.297 84 T C -1.255 173.519 174.700 0.124 0.000 1.015 84 T CA -0.648 61.514 62.100 0.103 0.000 0.963 84 T CB 1.422 70.325 68.868 0.058 0.000 0.955 84 T HN 0.247 8.579 8.240 0.153 0.000 0.449 85 L N 5.490 126.768 121.223 0.092 0.000 2.350 85 L HA 0.405 4.888 4.340 0.239 0.000 0.275 85 L C -1.911 174.902 176.870 -0.094 0.000 1.099 85 L CA -0.607 54.300 54.840 0.113 0.000 0.808 85 L CB 0.645 42.778 42.059 0.124 0.000 1.149 85 L HN -0.098 8.145 8.230 0.020 0.000 0.442 86 V N -3.398 116.470 119.914 -0.078 0.000 2.540 86 V HA 0.790 4.823 4.120 -0.412 -0.161 0.302 86 V C -2.111 173.860 176.094 -0.207 0.000 1.035 86 V CA -2.403 59.775 62.300 -0.204 0.000 0.873 86 V CB 3.347 35.131 31.823 -0.065 0.000 0.992 86 V HN 0.095 8.308 8.190 0.038 0.000 0.428 87 M N 7.218 126.605 119.600 -0.356 0.000 2.044 87 M HA 0.422 4.811 4.480 -0.152 0.000 0.333 87 M C -2.227 174.051 176.300 -0.037 0.000 1.004 87 M CA -1.782 53.418 55.300 -0.166 0.000 0.954 87 M CB 2.166 34.734 32.600 -0.053 0.000 1.468 87 M HN 0.851 8.765 8.290 -0.628 0.000 0.414 88 A N 7.278 130.087 122.820 -0.018 0.000 2.288 88 A HA 0.592 5.048 4.320 0.018 -0.125 0.320 88 A C -2.505 175.061 177.584 -0.029 0.000 1.217 88 A CA -2.159 49.888 52.037 0.016 0.000 0.840 88 A CB 2.326 21.390 19.000 0.106 0.000 1.179 88 A HN 0.493 8.612 8.150 -0.052 0.000 0.504 89 V N 4.533 124.420 119.914 -0.045 0.000 2.406 89 V HA 0.104 4.154 4.120 -0.116 0.000 0.272 89 V C -2.341 173.661 176.094 -0.153 0.000 1.043 89 V CA -1.474 60.774 62.300 -0.085 0.000 0.915 89 V CB 1.447 33.253 31.823 -0.028 0.000 0.988 89 V HN 0.242 8.416 8.190 -0.027 0.000 0.466 90 Y N 8.797 128.856 120.300 -0.402 0.000 2.420 90 Y HA 0.288 4.878 4.550 -0.157 -0.134 0.334 90 Y C -1.633 174.109 175.900 -0.262 0.000 1.094 90 Y CA -0.842 57.021 58.100 -0.395 0.000 1.126 90 Y CB 4.042 42.092 38.460 -0.682 0.000 1.217 90 Y HN 0.737 8.681 8.280 -0.389 0.103 0.462 91 D N 1.921 122.452 120.400 0.217 0.000 2.277 91 D HA 0.188 5.065 4.640 0.241 -0.093 0.250 91 D C -1.489 174.994 176.300 0.305 0.000 1.032 91 D CA -1.612 52.542 54.000 0.257 0.000 0.947 91 D CB 3.051 43.960 40.800 0.181 0.000 1.159 91 D HN -0.133 8.350 8.370 0.188 0.000 0.460 92 F N 1.446 121.341 119.950 -0.092 0.000 2.541 92 F HA 0.200 3.910 4.527 -1.362 0.000 0.368 92 F C -1.115 174.529 175.800 -0.260 0.000 1.530 92 F CA -1.812 55.906 58.000 -0.471 0.000 1.102 92 F CB 1.640 40.501 39.000 -0.232 0.000 1.382 92 F HN -0.591 7.765 8.300 0.228 0.081 0.541 93 D N 1.262 121.568 120.400 -0.156 0.000 2.265 93 D HA -0.295 4.373 4.640 0.047 0.000 0.208 93 D C 0.531 176.823 176.300 -0.013 0.000 0.977 93 D CA 2.472 56.492 54.000 0.033 0.000 0.871 93 D CB 0.290 41.197 40.800 0.177 0.000 0.925 93 D HN 0.206 8.821 8.370 -0.108 -0.309 0.485 94 R N -5.740 114.642 120.500 -0.196 0.000 3.872 94 R HA -0.332 3.738 4.340 -0.450 0.000 0.341 94 R C -1.722 174.629 176.300 0.084 0.000 1.172 94 R CA 1.418 57.392 56.100 -0.209 0.000 0.901 94 R CB -2.186 28.005 30.300 -0.182 0.000 1.422 94 R HN 0.234 8.200 8.270 -0.409 0.058 0.523 95 F N -2.218 117.728 119.950 -0.007 0.000 1.793 95 F HA 0.157 4.659 4.527 -0.042 0.000 0.236 95 F C -0.898 174.881 175.800 -0.036 0.000 1.208 95 F CA 0.348 58.335 58.000 -0.023 0.000 1.311 95 F CB 1.780 40.773 39.000 -0.012 0.000 1.820 95 F HN -0.162 8.699 8.300 0.263 -0.403 0.373 96 S N -0.125 115.512 115.700 -0.105 0.000 2.624 96 S HA 0.064 4.202 4.470 -0.555 0.000 0.263 96 S C 0.265 174.686 174.600 -0.299 0.000 1.287 96 S CA -0.198 57.848 58.200 -0.258 0.000 0.990 96 S CB 1.104 64.313 63.200 0.016 0.000 0.950 96 S HN -0.146 8.858 8.310 0.285 -0.522 0.561 97 K N 3.031 123.262 120.400 -0.282 0.000 2.480 97 K HA -0.014 4.000 4.320 -0.511 0.000 0.241 97 K C -0.557 175.915 176.600 -0.213 0.000 1.261 97 K CA -0.983 55.111 56.287 -0.322 0.000 1.193 97 K CB -2.679 29.708 32.500 -0.189 0.000 1.598 97 K HN 0.315 8.431 8.250 -0.223 0.000 0.278 98 H N -1.039 118.074 119.070 0.071 0.000 3.115 98 H HA -0.158 4.442 4.556 0.073 0.000 0.324 98 H C -0.825 174.623 175.328 0.200 0.000 1.007 98 H CA 0.560 56.687 56.048 0.131 0.000 1.385 98 H CB 0.485 30.365 29.762 0.196 0.000 1.351 98 H HN -0.122 7.641 8.280 -0.737 0.076 0.592 99 D N 1.403 121.866 120.400 0.105 0.000 2.784 99 D HA 0.231 4.788 4.640 -0.140 0.000 0.256 99 D C -1.167 174.714 176.300 -0.697 0.000 1.129 99 D CA -1.790 52.070 54.000 -0.234 0.000 1.102 99 D CB 3.217 43.945 40.800 -0.120 0.000 1.330 99 D HN -0.027 8.390 8.370 0.077 0.000 0.626 100 I N 0.574 120.694 120.570 -0.750 0.000 2.421 100 I HA 0.007 3.919 4.170 -0.720 -0.174 0.291 100 I C 1.103 177.067 176.117 -0.254 0.000 1.089 100 I CA 0.811 61.773 61.300 -0.563 0.000 1.354 100 I CB -0.468 37.319 38.000 -0.355 0.000 1.413 100 I HN 0.142 8.018 8.210 -0.558 0.000 0.513 101 I N 0.989 121.448 120.570 -0.185 0.000 3.251 101 I HA 0.115 4.240 4.170 -0.076 0.000 0.277 101 I C -0.310 175.773 176.117 -0.056 0.000 1.268 101 I CA 0.273 61.521 61.300 -0.086 0.000 1.449 101 I CB 0.039 38.012 38.000 -0.044 0.000 1.083 101 I HN -0.390 7.689 8.210 -0.217 0.000 0.464 102 G N -2.619 106.144 108.800 -0.062 0.000 2.355 102 G HA2 0.196 4.292 3.960 -0.016 0.000 0.296 102 G HA3 0.196 4.154 3.960 -0.004 0.000 0.296 102 G C -3.325 171.574 174.900 -0.001 0.000 1.507 102 G CA 0.553 45.642 45.100 -0.020 0.000 0.823 102 G HN -0.932 7.247 8.290 -0.099 0.052 0.569 103 E N -2.883 117.341 120.200 0.039 0.000 2.449 103 E HA 1.094 5.648 4.350 0.084 -0.154 0.278 103 E C -2.659 174.037 176.600 0.161 0.000 1.059 103 E CA -1.604 54.839 56.400 0.072 0.000 0.854 103 E CB 4.576 34.292 29.700 0.026 0.000 1.465 103 E HN 0.710 9.097 8.360 0.044 0.000 0.462 104 F N -1.902 118.033 119.950 -0.027 0.000 2.665 104 F HA 0.449 4.969 4.527 -0.012 0.000 0.308 104 F C -3.207 172.587 175.800 -0.011 0.000 1.112 104 F CA -0.541 57.443 58.000 -0.027 0.000 0.972 104 F CB 3.567 42.529 39.000 -0.063 0.000 1.295 104 F HN 0.263 8.579 8.300 0.026 0.000 0.440 105 K N 3.054 123.310 120.400 -0.240 0.000 2.469 105 K HA 0.747 4.847 4.320 -0.637 -0.162 0.254 105 K C -2.969 173.583 176.600 -0.081 0.000 0.939 105 K CA -1.684 54.406 56.287 -0.328 0.000 0.812 105 K CB 3.329 35.754 32.500 -0.124 0.000 1.301 105 K HN -0.107 8.209 8.250 0.109 0.000 0.433 106 V N 0.533 120.397 119.914 -0.083 0.000 2.668 106 V HA 0.488 4.675 4.120 0.111 0.000 0.304 106 V C -2.509 173.608 176.094 0.038 0.000 1.071 106 V CA -4.088 58.257 62.300 0.074 0.000 0.894 106 V CB 3.893 35.850 31.823 0.224 0.000 1.008 106 V HN -0.031 8.051 8.190 -0.180 0.000 0.425 107 P HA 0.112 4.558 4.420 0.044 0.000 0.274 107 P C -0.179 177.150 177.300 0.049 0.000 1.291 107 P CA -0.498 62.630 63.100 0.047 0.000 0.815 107 P CB 0.245 31.973 31.700 0.046 0.000 0.897 108 M N 3.715 123.342 119.600 0.044 0.000 2.460 108 M HA -0.370 4.132 4.480 0.037 0.000 0.263 108 M C 0.661 177.008 176.300 0.078 0.000 1.071 108 M CA 0.952 56.280 55.300 0.047 0.000 1.096 108 M CB -1.667 30.947 32.600 0.024 0.000 1.408 108 M HN -0.398 7.919 8.290 0.045 0.000 0.463 109 N N -3.512 115.231 118.700 0.072 0.000 2.188 109 N HA -0.197 4.598 4.740 0.091 0.000 0.184 109 N C 1.219 176.761 175.510 0.053 0.000 1.018 109 N CA 2.203 55.296 53.050 0.071 0.000 0.858 109 N CB -0.042 38.480 38.487 0.058 0.000 0.989 109 N HN 0.215 8.585 8.380 0.066 0.049 0.426 110 T N 0.216 114.795 114.554 0.043 0.000 2.978 110 T HA -0.092 4.269 4.350 0.019 0.000 0.262 110 T C 0.330 175.041 174.700 0.018 0.000 1.063 110 T CA 2.533 64.649 62.100 0.027 0.000 1.140 110 T CB 0.650 69.535 68.868 0.028 0.000 0.886 110 T HN -0.672 7.583 8.240 0.047 0.013 0.470 111 V N 2.586 122.519 119.914 0.031 0.000 2.555 111 V HA -0.168 3.953 4.120 0.001 0.000 0.286 111 V C -1.111 174.993 176.094 0.017 0.000 1.044 111 V CA 0.402 62.714 62.300 0.020 0.000 1.026 111 V CB 0.460 32.304 31.823 0.036 0.000 0.981 111 V HN -0.748 7.388 8.190 0.044 0.080 0.480 112 D N 5.076 125.448 120.400 -0.048 0.000 2.253 112 D HA 0.014 4.559 4.640 -0.158 0.000 0.249 112 D C -0.301 175.913 176.300 -0.143 0.000 1.049 112 D CA -0.744 53.160 54.000 -0.159 0.000 0.929 112 D CB 1.822 42.477 40.800 -0.242 0.000 1.176 112 D HN 0.027 8.365 8.370 -0.054 0.000 0.437 113 F N -3.530 116.287 119.950 -0.222 0.000 2.925 113 F HA 0.560 4.932 4.527 -0.258 0.000 0.302 113 F C -0.233 175.166 175.800 -0.667 0.000 1.189 113 F CA -2.404 55.353 58.000 -0.405 0.000 1.346 113 F CB -1.381 37.342 39.000 -0.462 0.000 0.954 113 F HN 0.058 7.798 8.300 -0.934 0.000 0.506 114 G N 1.050 109.536 108.800 -0.525 0.000 2.421 114 G HA2 -0.296 3.285 3.960 -0.633 0.000 0.216 114 G HA3 -0.296 3.475 3.960 -0.422 -0.064 0.216 114 G C -0.085 174.506 174.900 -0.515 0.000 1.171 114 G CA 1.544 46.322 45.100 -0.536 0.000 0.775 114 G HN 0.014 8.267 8.290 -0.406 -0.206 0.543 115 H N -3.112 115.963 119.070 0.008 0.000 5.026 115 H HA 0.124 4.874 4.556 0.324 0.000 0.093 115 H C -1.916 173.523 175.328 0.185 0.000 1.280 115 H CA 0.284 56.428 56.048 0.161 0.000 0.638 115 H CB 2.767 32.573 29.762 0.072 0.000 1.496 115 H HN -0.269 7.989 8.280 -0.037 0.000 0.131 116 V N -5.174 114.878 119.914 0.229 0.000 2.888 116 V HA 0.752 5.085 4.120 0.141 -0.129 0.309 116 V C -0.996 175.101 176.094 0.004 0.000 1.114 116 V CA -1.458 60.908 62.300 0.110 0.000 0.940 116 V CB 3.233 35.098 31.823 0.069 0.000 1.021 116 V HN -0.343 7.985 8.190 0.230 0.000 0.426 117 T N 7.279 121.803 114.554 -0.051 0.000 3.281 117 T HA 0.195 4.460 4.350 -0.141 0.000 0.359 117 T C -0.718 173.797 174.700 -0.309 0.000 1.459 117 T CA -0.130 61.878 62.100 -0.153 0.000 1.114 117 T CB -0.985 67.808 68.868 -0.124 0.000 1.162 117 T HN 0.959 9.074 8.240 -0.019 0.113 0.665 118 E N 6.691 126.700 120.200 -0.319 0.000 2.156 118 E HA 0.506 4.740 4.350 -0.490 -0.178 0.279 118 E C -0.788 175.415 176.600 -0.662 0.000 0.965 118 E CA -0.571 55.565 56.400 -0.440 0.000 0.789 118 E CB 1.497 31.024 29.700 -0.288 0.000 1.098 118 E HN 0.104 8.319 8.360 -0.241 0.000 0.397 119 E N 2.642 122.332 120.200 -0.850 0.000 2.415 119 E HA 0.303 3.641 4.350 -1.687 0.000 0.271 119 E C -2.101 174.081 176.600 -0.697 0.000 1.094 119 E CA -1.512 54.246 56.400 -1.071 0.000 0.881 119 E CB 2.185 31.505 29.700 -0.632 0.000 1.581 119 E HN 0.388 8.264 8.360 -0.807 0.000 0.460 120 W N -3.236 118.087 121.300 0.039 0.000 2.165 120 W HA 0.640 5.541 4.660 0.126 -0.166 0.288 120 W C -0.615 175.933 176.519 0.049 0.000 0.900 120 W CA -2.686 54.701 57.345 0.070 0.000 1.914 120 W CB -0.214 29.261 29.460 0.024 0.000 2.091 120 W HN 0.182 7.859 8.180 -0.837 0.000 0.399 121 R N 3.860 124.472 120.500 0.186 0.000 2.570 121 R HA -0.205 4.155 4.340 0.033 0.000 0.277 121 R C -0.672 175.575 176.300 -0.089 0.000 1.039 121 R CA -0.116 55.970 56.100 -0.023 0.000 1.065 121 R CB 1.393 31.491 30.300 -0.337 0.000 0.964 121 R HN -0.224 8.272 8.270 0.377 0.000 0.428 122 D N 4.053 124.434 120.400 -0.032 0.000 2.345 122 D HA 0.018 4.754 4.640 -0.007 -0.101 0.247 122 D C -0.971 175.300 176.300 -0.048 0.000 1.108 122 D CA 0.138 54.129 54.000 -0.016 0.000 0.894 122 D CB 1.339 42.154 40.800 0.025 0.000 1.203 122 D HN 0.020 8.392 8.370 0.002 0.000 0.430 123 L N 0.308 121.513 121.223 -0.030 0.000 2.334 123 L HA 0.228 4.580 4.340 0.019 0.000 0.275 123 L C -0.830 176.057 176.870 0.027 0.000 1.036 123 L CA -0.987 53.852 54.840 -0.001 0.000 0.807 123 L CB 1.714 43.766 42.059 -0.012 0.000 1.231 123 L HN 0.463 8.576 8.230 -0.020 0.104 0.438 124 Q N -0.195 119.635 119.800 0.049 0.000 2.375 124 Q HA 0.410 4.766 4.340 0.027 0.000 0.271 124 Q C -1.194 174.823 176.000 0.028 0.000 1.074 124 Q CA -1.876 53.950 55.803 0.038 0.000 0.808 124 Q CB 3.302 32.067 28.738 0.045 0.000 1.327 124 Q HN -0.022 8.294 8.270 0.077 0.000 0.441 125 S N 4.033 119.741 115.700 0.014 0.000 3.919 125 S HA 0.084 4.682 4.470 -0.003 -0.130 0.245 125 S C -0.247 174.351 174.600 -0.002 0.000 1.344 125 S CA -0.165 58.036 58.200 0.002 0.000 0.896 125 S CB -1.439 61.759 63.200 -0.002 0.000 1.557 125 S HN 0.579 8.993 8.310 0.014 -0.095 0.468 126 A N 5.474 128.294 122.820 -0.000 0.000 2.990 126 A HA 0.100 4.419 4.320 -0.001 0.000 0.282 126 A C -1.163 176.408 177.584 -0.021 0.000 1.688 126 A CA -1.384 50.651 52.037 -0.004 0.000 1.391 126 A CB -0.925 18.078 19.000 0.006 0.000 1.112 126 A HN 0.099 8.211 8.150 0.006 0.042 0.588 127 E N 2.801 122.986 120.200 -0.025 0.000 2.438 127 E HA -0.180 4.136 4.350 -0.057 0.000 0.261 127 E C 0.117 176.696 176.600 -0.036 0.000 1.103 127 E CA 0.549 56.926 56.400 -0.038 0.000 0.959 127 E CB 0.892 30.574 29.700 -0.030 0.000 0.958 127 E HN -0.511 7.803 8.360 -0.018 0.035 0.447 128 K N 0.000 120.373 120.400 -0.045 0.000 2.780 128 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 128 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 128 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 128 K HN 0.000 8.215 8.250 -0.058 0.000 0.543