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 2crh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKAE AEQNWWEGPP QDLSVHLWYA GPMERAGAES ILANRSDGTF DATA SEQUENCE LVRQRVKDAA EFAISIKYNV EVKHIKIMTA EGLYRITEKK AFRGLTELVE DATA SEQUENCE FYQQNSLKDC FKSLDTTLQF PFKEPEKRTI SRSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.764 116.463 115.700 -0.001 0.000 2.536 2 S HA 0.314 4.783 4.470 -0.001 0.000 0.271 2 S C -0.240 174.359 174.600 -0.001 0.000 1.134 2 S CA -0.343 57.856 58.200 -0.001 0.000 0.897 2 S CB 2.015 65.214 63.200 -0.001 0.000 1.094 2 S HN -0.004 8.305 8.310 -0.001 0.000 0.473 3 S N 3.710 119.409 115.700 -0.002 0.000 2.672 3 S HA 0.306 4.775 4.470 -0.002 0.000 0.276 3 S C -0.302 174.297 174.600 -0.002 0.000 1.207 3 S CA -0.155 58.044 58.200 -0.002 0.000 1.002 3 S CB 0.960 64.159 63.200 -0.002 0.000 0.998 3 S HN 0.162 8.471 8.310 -0.001 0.000 0.542 4 G N 0.182 108.981 108.800 -0.002 0.000 2.690 4 G HA2 0.056 4.015 3.960 -0.002 0.000 0.291 4 G HA3 0.056 4.015 3.960 -0.002 0.000 0.291 4 G C -1.550 173.349 174.900 -0.002 0.000 1.403 4 G CA -0.175 44.924 45.100 -0.002 0.000 0.864 4 G HN -0.049 8.240 8.290 -0.002 0.000 0.480 5 S N 0.427 116.125 115.700 -0.002 0.000 2.756 5 S HA 0.387 4.856 4.470 -0.002 0.000 0.303 5 S C -1.296 173.302 174.600 -0.003 0.000 1.135 5 S CA 0.363 58.561 58.200 -0.002 0.000 1.066 5 S CB 0.125 63.323 63.200 -0.002 0.000 1.008 5 S HN -0.063 8.246 8.310 -0.002 0.000 0.482 6 S N 4.177 119.876 115.700 -0.003 0.000 2.533 6 S HA 0.355 4.824 4.470 -0.003 0.000 0.271 6 S C -1.182 173.416 174.600 -0.003 0.000 1.143 6 S CA 0.858 59.056 58.200 -0.003 0.000 0.891 6 S CB 0.725 63.923 63.200 -0.003 0.000 1.105 6 S HN 0.173 8.482 8.310 -0.003 0.000 0.468 7 G N 2.928 111.726 108.800 -0.004 0.000 2.329 7 G HA2 0.265 4.223 3.960 -0.004 0.000 0.308 7 G HA3 0.265 4.223 3.960 -0.004 0.000 0.308 7 G C -2.766 172.132 174.900 -0.004 0.000 1.587 7 G CA -0.889 44.209 45.100 -0.004 0.000 0.978 7 G HN 0.534 8.822 8.290 -0.004 0.000 0.685 8 K N -0.863 119.535 120.400 -0.004 0.000 2.523 8 K HA 0.896 5.213 4.320 -0.005 0.000 0.257 8 K C -0.344 176.253 176.600 -0.005 0.000 0.932 8 K CA -0.126 56.158 56.287 -0.005 0.000 0.812 8 K CB 2.176 34.673 32.500 -0.005 0.000 1.326 8 K HN 1.059 9.306 8.250 -0.004 0.000 0.433 9 A N 1.919 124.736 122.820 -0.005 0.000 2.248 9 A HA 0.639 4.956 4.320 -0.004 0.000 0.316 9 A C -1.251 176.330 177.584 -0.004 0.000 1.101 9 A CA -0.423 51.612 52.037 -0.004 0.000 0.875 9 A CB 1.118 20.116 19.000 -0.004 0.000 1.207 9 A HN 0.683 8.830 8.150 -0.005 0.000 0.504 10 E N -1.675 118.523 120.200 -0.003 0.000 2.431 10 E HA 0.238 4.586 4.350 -0.004 0.000 0.268 10 E C -1.504 175.096 176.600 0.000 0.000 0.953 10 E CA -0.755 55.644 56.400 -0.002 0.000 0.810 10 E CB 2.319 32.018 29.700 -0.003 0.000 1.369 10 E HN 0.257 8.616 8.360 -0.002 0.000 0.440 11 A N 0.576 123.398 122.820 0.003 0.000 2.455 11 A HA 0.399 4.723 4.320 0.007 0.000 0.300 11 A C -1.215 176.379 177.584 0.017 0.000 1.040 11 A CA -0.295 51.747 52.037 0.008 0.000 0.697 11 A CB 1.262 20.265 19.000 0.007 0.000 1.265 11 A HN 0.314 8.466 8.150 0.002 0.000 0.407 12 E N 1.332 121.545 120.200 0.022 0.000 2.376 12 E HA 0.147 4.516 4.350 0.032 0.000 0.236 12 E C -0.898 175.730 176.600 0.048 0.000 0.962 12 E CA -0.436 55.983 56.400 0.031 0.000 0.768 12 E CB -0.502 29.211 29.700 0.022 0.000 1.236 12 E HN 0.328 8.699 8.360 0.019 0.000 0.431 13 Q N 3.423 123.265 119.800 0.071 0.000 2.350 13 Q HA 0.192 4.587 4.340 0.092 0.000 0.255 13 Q C -0.968 175.131 176.000 0.164 0.000 0.951 13 Q CA -0.399 55.467 55.803 0.105 0.000 0.751 13 Q CB 2.152 30.948 28.738 0.095 0.000 1.296 13 Q HN 0.337 8.650 8.270 0.071 0.000 0.453 14 N N 3.256 122.050 118.700 0.156 0.000 2.406 14 N HA -0.038 4.820 4.740 0.195 0.000 0.269 14 N C -0.983 174.685 175.510 0.263 0.000 1.210 14 N CA 0.025 53.185 53.050 0.184 0.000 0.966 14 N CB -0.213 38.344 38.487 0.118 0.000 1.293 14 N HN 0.303 8.756 8.380 0.121 0.000 0.491 15 W N 3.779 125.162 121.300 0.138 0.000 2.870 15 W HA 0.104 4.810 4.660 0.077 0.000 0.358 15 W C -1.179 175.440 176.519 0.167 0.000 1.043 15 W CA -0.301 57.119 57.345 0.124 0.000 1.692 15 W CB 0.539 30.067 29.460 0.112 0.000 1.100 15 W HN 0.316 8.764 8.180 0.447 0.000 0.557 16 W N 2.174 123.444 121.300 -0.050 0.000 2.166 16 W HA 0.106 4.643 4.660 -0.204 0.000 0.364 16 W C 0.774 177.190 176.519 -0.170 0.000 1.344 16 W CA -0.576 56.696 57.345 -0.122 0.000 1.471 16 W CB 1.133 30.595 29.460 0.003 0.000 1.220 16 W HN -0.621 7.746 8.180 0.400 0.054 0.666 17 E N 0.862 120.868 120.200 -0.322 0.000 2.528 17 E HA -0.073 4.143 4.350 -0.223 0.000 0.237 17 E C 0.001 176.635 176.600 0.056 0.000 1.408 17 E CA -0.865 55.422 56.400 -0.188 0.000 1.571 17 E CB -2.181 27.348 29.700 -0.284 0.000 1.395 17 E HN 0.262 8.013 8.360 -1.014 0.000 0.438 18 G N 1.627 110.508 108.800 0.135 0.000 2.351 18 G HA2 -0.270 3.796 3.960 0.177 0.000 0.231 18 G HA3 -0.270 3.750 3.960 0.100 0.000 0.231 18 G C -1.018 173.926 174.900 0.074 0.000 1.163 18 G CA -0.939 44.237 45.100 0.128 0.000 0.861 18 G HN -0.475 7.775 8.290 0.141 0.124 0.500 19 P HA 0.182 4.639 4.420 0.061 0.000 0.273 19 P C -1.913 175.409 177.300 0.038 0.000 1.250 19 P CA -1.450 61.686 63.100 0.060 0.000 0.793 19 P CB -0.453 31.288 31.700 0.068 0.000 1.011 20 P HA 0.039 4.471 4.420 0.021 0.000 0.288 20 P C -1.079 176.224 177.300 0.005 0.000 1.291 20 P CA -0.630 62.486 63.100 0.027 0.000 0.766 20 P CB 0.572 32.299 31.700 0.045 0.000 1.242 21 Q N -0.846 118.952 119.800 -0.003 0.000 2.485 21 Q HA -0.319 3.995 4.340 -0.043 0.000 0.348 21 Q C -0.115 175.828 176.000 -0.095 0.000 1.097 21 Q CA 0.927 56.707 55.803 -0.038 0.000 1.079 21 Q CB -0.313 28.418 28.738 -0.012 0.000 1.108 21 Q HN 0.035 8.313 8.270 0.013 0.000 0.400 22 D N 4.232 124.539 120.400 -0.155 0.000 2.470 22 D HA 0.042 4.577 4.640 -0.175 0.000 0.226 22 D C 0.604 176.618 176.300 -0.476 0.000 1.196 22 D CA -0.109 53.752 54.000 -0.231 0.000 0.979 22 D CB -0.802 39.891 40.800 -0.179 0.000 1.059 22 D HN 0.208 8.496 8.370 -0.136 0.000 0.515 23 L N 2.623 123.506 121.223 -0.566 0.000 2.357 23 L HA -0.394 3.384 4.340 -0.936 0.000 0.220 23 L C 1.495 177.585 176.870 -1.301 0.000 1.123 23 L CA 2.561 56.834 54.840 -0.946 0.000 0.782 23 L CB -0.422 41.090 42.059 -0.911 0.000 0.910 23 L HN -0.510 7.494 8.230 -0.377 0.000 0.442 24 S N -1.774 113.401 115.700 -0.875 0.000 2.400 24 S HA -0.388 4.029 4.470 -0.089 0.000 0.232 24 S C 1.465 175.845 174.600 -0.367 0.000 1.025 24 S CA 2.679 60.656 58.200 -0.373 0.000 0.993 24 S CB -0.771 62.365 63.200 -0.107 0.000 0.808 24 S HN -0.364 7.486 8.310 -0.656 0.066 0.478 25 V N -3.549 116.056 119.914 -0.516 0.000 2.660 25 V HA -0.312 3.649 4.120 -0.265 0.000 0.257 25 V C 0.304 176.143 176.094 -0.425 0.000 1.088 25 V CA 1.842 63.891 62.300 -0.418 0.000 1.106 25 V CB 0.080 31.664 31.823 -0.398 0.000 0.686 25 V HN 0.026 7.733 8.190 -0.580 0.135 0.481 26 H N -0.542 118.251 119.070 -0.462 0.000 2.607 26 H HA 0.036 4.242 4.556 -0.583 0.000 0.367 26 H C 0.376 175.344 175.328 -0.601 0.000 1.181 26 H CA -0.047 55.552 56.048 -0.748 0.000 1.402 26 H CB 0.799 29.574 29.762 -1.646 0.000 1.474 26 H HN -0.442 7.049 8.280 -1.025 0.174 0.596 27 L N -1.051 119.867 121.223 -0.508 0.000 2.249 27 L HA -0.018 4.120 4.340 -0.336 0.000 0.207 27 L C 1.143 177.845 176.870 -0.281 0.000 1.090 27 L CA 1.536 56.155 54.840 -0.369 0.000 0.802 27 L CB 0.180 42.080 42.059 -0.266 0.000 0.947 27 L HN 0.318 8.184 8.230 -0.606 0.000 0.453 28 W N -7.130 114.224 121.300 0.089 0.000 3.434 28 W HA -0.016 4.738 4.660 0.158 0.000 0.297 28 W C -1.532 175.232 176.519 0.409 0.000 1.295 28 W CA -2.065 55.366 57.345 0.143 0.000 1.731 28 W CB -1.427 28.019 29.460 -0.023 0.000 1.070 28 W HN -0.478 7.065 8.180 -1.063 0.000 0.726 29 Y N 2.565 123.028 120.300 0.272 0.000 2.587 29 Y HA 0.228 5.190 4.550 0.490 -0.118 0.328 29 Y C -2.181 173.922 175.900 0.338 0.000 0.980 29 Y CA -0.526 57.760 58.100 0.309 0.000 1.272 29 Y CB -0.327 38.163 38.460 0.049 0.000 1.094 29 Y HN -0.844 7.416 8.280 0.168 0.121 0.503 30 A N 6.169 129.093 122.820 0.173 0.000 2.833 30 A HA 0.246 4.772 4.320 0.344 0.000 0.293 30 A C -0.363 177.169 177.584 -0.086 0.000 1.338 30 A CA -1.140 50.958 52.037 0.103 0.000 0.959 30 A CB 0.097 18.916 19.000 -0.300 0.000 1.094 30 A HN 0.652 8.844 8.150 0.070 0.000 0.569 31 G N 0.376 109.045 108.800 -0.218 0.000 2.530 31 G HA2 -0.317 3.437 3.960 -0.343 0.000 0.405 31 G HA3 -0.317 3.630 3.960 -0.022 0.000 0.405 31 G C -2.077 172.708 174.900 -0.193 0.000 1.363 31 G CA 0.037 45.017 45.100 -0.199 0.000 0.927 31 G HN 0.090 8.097 8.290 -0.320 0.092 0.525 32 P HA -0.130 4.194 4.420 -0.161 0.000 0.264 32 P C -1.804 175.438 177.300 -0.096 0.000 1.537 32 P CA 0.258 63.286 63.100 -0.121 0.000 1.189 32 P CB -1.051 30.599 31.700 -0.082 0.000 1.687 33 M N 4.252 123.782 119.600 -0.116 0.000 2.436 33 M HA 0.260 4.690 4.480 -0.082 0.000 0.331 33 M C -1.402 174.843 176.300 -0.093 0.000 1.135 33 M CA -1.087 54.151 55.300 -0.104 0.000 0.987 33 M CB 3.673 36.186 32.600 -0.146 0.000 1.687 33 M HN -0.370 7.836 8.290 -0.140 0.000 0.445 34 E N 4.267 124.421 120.200 -0.076 0.000 2.366 34 E HA 0.047 4.350 4.350 -0.078 0.000 0.266 34 E C 1.203 177.760 176.600 -0.071 0.000 1.051 34 E CA -0.049 56.308 56.400 -0.072 0.000 0.884 34 E CB 1.280 30.946 29.700 -0.057 0.000 1.006 34 E HN 0.346 8.666 8.360 -0.068 0.000 0.417 35 R N 4.136 124.579 120.500 -0.094 0.000 2.143 35 R HA -0.523 3.758 4.340 -0.099 0.000 0.239 35 R C 1.714 177.998 176.300 -0.026 0.000 1.126 35 R CA 4.155 60.190 56.100 -0.109 0.000 0.927 35 R CB -0.341 29.828 30.300 -0.219 0.000 0.860 35 R HN 0.606 8.812 8.270 -0.106 0.000 0.433 36 A N -3.352 119.447 122.820 -0.035 0.000 1.894 36 A HA -0.303 4.017 4.320 0.000 0.000 0.220 36 A C 2.217 179.797 177.584 -0.006 0.000 1.237 36 A CA 3.159 55.188 52.037 -0.013 0.000 0.660 36 A CB -1.309 17.678 19.000 -0.020 0.000 0.835 36 A HN 0.265 8.382 8.150 -0.054 0.000 0.461 37 G N -1.796 106.989 108.800 -0.026 0.000 2.586 37 G HA2 -0.460 3.484 3.960 -0.026 0.000 0.218 37 G HA3 -0.460 3.465 3.960 -0.058 0.000 0.218 37 G C 1.033 175.905 174.900 -0.047 0.000 1.216 37 G CA 1.811 46.888 45.100 -0.039 0.000 0.786 37 G HN -0.513 7.757 8.290 -0.034 0.000 0.583 38 A N 1.409 124.195 122.820 -0.057 0.000 1.986 38 A HA -0.369 3.857 4.320 -0.157 0.000 0.220 38 A C 2.243 179.825 177.584 -0.003 0.000 1.171 38 A CA 2.662 54.661 52.037 -0.063 0.000 0.640 38 A CB -0.708 18.287 19.000 -0.008 0.000 0.811 38 A HN -0.531 7.586 8.150 -0.055 0.000 0.451 39 E N -4.220 116.012 120.200 0.053 0.000 2.216 39 E HA -0.224 4.146 4.350 0.034 0.000 0.192 39 E C 1.325 177.938 176.600 0.021 0.000 0.988 39 E CA 2.185 58.616 56.400 0.052 0.000 0.834 39 E CB 0.175 29.926 29.700 0.086 0.000 0.772 39 E HN -0.051 8.226 8.360 0.063 0.121 0.479 40 S N -1.978 113.730 115.700 0.012 0.000 2.503 40 S HA -0.008 4.470 4.470 0.014 0.000 0.217 40 S C 1.480 176.090 174.600 0.016 0.000 0.999 40 S CA 2.031 60.238 58.200 0.012 0.000 0.914 40 S CB 1.050 64.255 63.200 0.008 0.000 0.782 40 S HN -0.117 8.041 8.310 0.006 0.157 0.520 41 I N 2.267 122.842 120.570 0.008 0.000 2.296 41 I HA -0.318 3.883 4.170 0.052 0.000 0.242 41 I C 1.289 177.439 176.117 0.054 0.000 1.087 41 I CA 3.694 65.013 61.300 0.033 0.000 1.393 41 I CB 0.601 38.599 38.000 -0.005 0.000 1.093 41 I HN 0.278 8.251 8.210 -0.009 0.232 0.421 42 L N -2.756 118.486 121.223 0.033 0.000 2.478 42 L HA -0.245 4.143 4.340 0.080 0.000 0.223 42 L C 1.328 178.220 176.870 0.036 0.000 1.140 42 L CA 1.568 56.436 54.840 0.048 0.000 0.842 42 L CB -0.773 41.303 42.059 0.028 0.000 0.953 42 L HN -0.524 7.708 8.230 0.003 0.000 0.452 43 A N -1.109 121.726 122.820 0.024 0.000 1.892 43 A HA -0.370 3.958 4.320 0.014 0.000 0.218 43 A C 1.947 179.545 177.584 0.024 0.000 1.188 43 A CA 3.029 55.078 52.037 0.020 0.000 0.631 43 A CB -0.645 18.365 19.000 0.017 0.000 0.822 43 A HN 0.335 8.444 8.150 0.021 0.054 0.447 44 N N -4.382 114.336 118.700 0.030 0.000 2.368 44 N HA -0.034 4.720 4.740 0.023 0.000 0.176 44 N C 0.563 176.096 175.510 0.039 0.000 1.021 44 N CA 1.211 54.279 53.050 0.030 0.000 0.888 44 N CB 0.372 38.877 38.487 0.029 0.000 0.995 44 N HN -0.480 7.921 8.380 0.034 0.000 0.437 45 R N -0.914 119.619 120.500 0.054 0.000 3.026 45 R HA -0.256 4.125 4.340 0.068 0.000 0.284 45 R C -0.276 176.066 176.300 0.070 0.000 1.013 45 R CA 0.848 56.992 56.100 0.072 0.000 1.188 45 R CB 0.362 30.722 30.300 0.100 0.000 1.151 45 R HN -0.876 7.355 8.270 0.056 0.073 0.514 46 S N -1.531 114.226 115.700 0.096 0.000 2.508 46 S HA 0.110 4.619 4.470 0.064 0.000 0.284 46 S C -1.113 173.555 174.600 0.113 0.000 1.192 46 S CA -0.466 57.792 58.200 0.097 0.000 1.070 46 S CB 1.808 65.077 63.200 0.116 0.000 1.004 46 S HN -0.125 8.256 8.310 0.117 0.000 0.493 47 D N 3.693 124.131 120.400 0.063 0.000 2.752 47 D HA -0.539 4.243 4.640 0.029 -0.125 0.225 47 D C 1.106 177.451 176.300 0.074 0.000 1.104 47 D CA 1.316 55.337 54.000 0.033 0.000 0.832 47 D CB -0.046 40.727 40.800 -0.044 0.000 1.161 47 D HN 0.335 8.729 8.370 0.040 0.000 0.505 48 G N 4.267 113.117 108.800 0.083 0.000 2.278 48 G HA2 -0.391 3.602 3.960 0.055 0.000 0.210 48 G HA3 -0.391 3.752 3.960 -0.034 -0.204 0.210 48 G C 0.254 175.220 174.900 0.111 0.000 1.000 48 G CA -0.142 44.985 45.100 0.046 0.000 0.635 48 G HN 0.657 8.896 8.290 0.092 0.106 0.495 49 T N 7.172 121.839 114.554 0.189 0.000 2.771 49 T HA 0.149 4.898 4.350 0.307 -0.215 0.277 49 T C -0.256 174.577 174.700 0.222 0.000 0.919 49 T CA 2.185 64.427 62.100 0.237 0.000 1.163 49 T CB -0.493 68.497 68.868 0.203 0.000 0.876 49 T HN -0.304 7.966 8.240 0.170 0.072 0.545 50 F N 6.486 126.508 119.950 0.119 0.000 2.377 50 F HA 0.513 5.192 4.527 0.051 -0.121 0.328 50 F C -2.572 173.369 175.800 0.235 0.000 1.094 50 F CA -2.847 55.214 58.000 0.101 0.000 1.093 50 F CB 2.101 41.116 39.000 0.025 0.000 1.214 50 F HN 0.858 9.359 8.300 0.498 0.098 0.518 51 L N -3.222 118.094 121.223 0.154 0.000 2.543 51 L HA 0.648 5.127 4.340 0.231 0.000 0.265 51 L C -2.217 174.756 176.870 0.172 0.000 0.945 51 L CA -0.263 54.660 54.840 0.137 0.000 0.869 51 L CB 3.816 45.810 42.059 -0.108 0.000 1.294 51 L HN 0.863 9.125 8.230 0.231 0.106 0.405 52 V N 4.668 124.766 119.914 0.307 0.000 2.407 52 V HA 0.658 5.093 4.120 0.216 -0.186 0.278 52 V C -0.888 175.262 176.094 0.092 0.000 1.037 52 V CA -0.536 61.929 62.300 0.274 0.000 0.900 52 V CB 0.972 33.081 31.823 0.477 0.000 0.983 52 V HN 0.954 9.304 8.190 0.469 0.122 0.459 53 R N 4.648 125.163 120.500 0.026 0.000 2.888 53 R HA 0.968 5.320 4.340 -0.190 -0.126 0.264 53 R C -2.094 174.130 176.300 -0.127 0.000 1.045 53 R CA -2.820 53.217 56.100 -0.105 0.000 0.962 53 R CB 3.785 34.014 30.300 -0.119 0.000 1.210 53 R HN 0.967 9.288 8.270 0.084 0.000 0.479 54 Q N -1.502 118.159 119.800 -0.232 0.000 2.286 54 Q HA 0.209 4.324 4.340 -0.376 0.000 0.250 54 Q C -0.194 175.692 176.000 -0.190 0.000 1.021 54 Q CA -1.924 53.687 55.803 -0.320 0.000 0.930 54 Q CB 3.428 31.901 28.738 -0.443 0.000 1.266 54 Q HN 0.244 8.286 8.270 -0.221 0.095 0.491 55 R N 2.323 122.716 120.500 -0.178 0.000 3.956 55 R HA 0.074 4.355 4.340 -0.097 0.000 0.237 55 R C -0.495 175.749 176.300 -0.094 0.000 1.552 55 R CA -1.529 54.505 56.100 -0.110 0.000 1.529 55 R CB -2.033 28.219 30.300 -0.080 0.000 1.376 55 R HN 0.558 8.688 8.270 -0.234 0.000 0.733 56 V N -2.035 117.823 119.914 -0.093 0.000 5.176 56 V HA -0.397 3.682 4.120 -0.068 0.000 0.252 56 V C -1.011 175.048 176.094 -0.058 0.000 0.665 56 V CA 1.538 63.797 62.300 -0.069 0.000 0.654 56 V CB -1.698 30.093 31.823 -0.052 0.000 0.440 56 V HN -0.206 7.869 8.190 -0.104 0.053 0.806 57 K N -1.032 119.323 120.400 -0.074 0.000 2.597 57 K HA 0.188 4.489 4.320 -0.033 0.000 0.282 57 K C -1.533 175.032 176.600 -0.059 0.000 0.975 57 K CA -1.584 54.671 56.287 -0.053 0.000 0.867 57 K CB 3.234 35.707 32.500 -0.045 0.000 1.465 57 K HN -0.741 7.441 8.250 -0.105 0.005 0.417 58 D N 0.618 121.008 120.400 -0.016 0.000 2.425 58 D HA -0.070 4.581 4.640 0.018 0.000 0.247 58 D C -0.079 176.234 176.300 0.023 0.000 1.147 58 D CA 0.949 54.959 54.000 0.016 0.000 0.879 58 D CB -0.117 40.710 40.800 0.044 0.000 1.179 58 D HN 0.193 8.560 8.370 -0.005 0.000 0.456 59 A N 0.637 123.488 122.820 0.053 0.000 2.681 59 A HA -0.376 4.233 4.320 0.219 -0.157 0.304 59 A C -1.078 176.533 177.584 0.044 0.000 1.516 59 A CA 0.829 52.957 52.037 0.152 0.000 0.837 59 A CB -1.937 17.228 19.000 0.276 0.000 0.998 59 A HN 0.330 8.524 8.150 0.073 0.000 0.466 60 A N -3.094 119.627 122.820 -0.165 0.000 2.251 60 A HA 0.005 4.315 4.320 -0.016 0.000 0.278 60 A C -0.249 177.257 177.584 -0.131 0.000 1.206 60 A CA -0.959 51.008 52.037 -0.116 0.000 0.822 60 A CB 1.210 20.134 19.000 -0.127 0.000 1.187 60 A HN -0.840 7.204 8.150 -0.249 -0.043 0.504 61 E N -0.075 120.115 120.200 -0.018 0.000 2.406 61 E HA -0.241 4.231 4.350 0.203 0.000 0.247 61 E C -0.267 176.374 176.600 0.070 0.000 1.160 61 E CA 0.245 56.698 56.400 0.088 0.000 0.950 61 E CB -1.833 27.908 29.700 0.068 0.000 0.993 61 E HN 0.226 8.576 8.360 -0.018 0.000 0.472 62 F N 4.062 124.098 119.950 0.143 0.000 2.539 62 F HA -0.176 4.536 4.527 0.098 -0.126 0.340 62 F C -0.673 175.194 175.800 0.113 0.000 1.185 62 F CA 1.565 59.650 58.000 0.142 0.000 1.333 62 F CB 0.881 40.020 39.000 0.231 0.000 1.152 62 F HN -0.467 8.258 8.300 0.708 0.000 0.602 63 A N -0.984 121.991 122.820 0.258 0.000 2.488 63 A HA 0.885 5.481 4.320 0.185 -0.165 0.298 63 A C -2.096 175.587 177.584 0.164 0.000 1.044 63 A CA -1.146 50.995 52.037 0.174 0.000 0.693 63 A CB 3.638 22.698 19.000 0.099 0.000 1.272 63 A HN 0.763 9.066 8.150 0.254 0.000 0.402 64 I N 3.060 123.711 120.570 0.134 0.000 2.321 64 I HA 0.302 4.692 4.170 0.159 -0.125 0.291 64 I C -1.066 175.085 176.117 0.057 0.000 0.998 64 I CA -0.666 60.703 61.300 0.115 0.000 1.227 64 I CB 1.818 39.865 38.000 0.079 0.000 1.368 64 I HN 0.665 8.846 8.210 0.120 0.101 0.466 65 S N 7.467 123.199 115.700 0.053 0.000 2.532 65 S HA 0.877 5.423 4.470 -0.158 -0.170 0.299 65 S C -1.568 173.015 174.600 -0.028 0.000 1.105 65 S CA -1.849 56.306 58.200 -0.076 0.000 1.018 65 S CB 2.258 65.396 63.200 -0.103 0.000 1.021 65 S HN 0.915 9.172 8.310 0.098 0.112 0.483 66 I N 0.680 121.212 120.570 -0.063 0.000 3.174 66 I HA 0.812 5.204 4.170 0.077 -0.176 0.313 66 I C -3.007 173.113 176.117 0.005 0.000 1.155 66 I CA -3.433 57.889 61.300 0.037 0.000 0.977 66 I CB 4.717 42.788 38.000 0.117 0.000 1.248 66 I HN 0.109 8.229 8.210 -0.150 0.000 0.453 67 K N 1.816 122.254 120.400 0.063 0.000 2.284 67 K HA 0.131 4.462 4.320 0.019 0.000 0.287 67 K C -1.828 174.839 176.600 0.112 0.000 1.081 67 K CA -0.968 55.353 56.287 0.056 0.000 0.910 67 K CB -0.166 32.366 32.500 0.052 0.000 1.088 67 K HN -0.098 8.211 8.250 0.098 0.000 0.478 68 Y N 7.481 127.752 120.300 -0.049 0.000 2.504 68 Y HA 0.107 4.638 4.550 -0.030 0.000 0.344 68 Y C -1.321 174.557 175.900 -0.038 0.000 1.023 68 Y CA -0.021 58.053 58.100 -0.043 0.000 1.020 68 Y CB 4.538 42.961 38.460 -0.061 0.000 1.282 68 Y HN 0.552 8.894 8.280 0.102 0.000 0.454 69 N N 5.813 124.331 118.700 -0.303 0.000 2.708 69 N HA -0.401 4.207 4.740 -0.220 0.000 0.249 69 N C -0.309 175.170 175.510 -0.052 0.000 1.097 69 N CA 1.245 54.219 53.050 -0.126 0.000 0.710 69 N CB -0.876 37.659 38.487 0.080 0.000 1.032 69 N HN 0.622 8.485 8.380 -0.862 0.000 0.551 70 V N -11.033 108.841 119.914 -0.067 0.000 3.774 70 V HA -0.310 3.791 4.120 -0.032 0.000 0.216 70 V C -2.331 173.759 176.094 -0.007 0.000 0.441 70 V CA 1.632 63.914 62.300 -0.031 0.000 0.985 70 V CB -0.800 31.006 31.823 -0.029 0.000 1.085 70 V HN -0.129 7.970 8.190 -0.111 0.025 1.240 71 E N -2.657 117.547 120.200 0.006 0.000 2.308 71 E HA 0.318 4.670 4.350 0.004 0.000 0.275 71 E C -1.495 175.094 176.600 -0.017 0.000 0.890 71 E CA -2.817 53.587 56.400 0.007 0.000 0.754 71 E CB 2.984 32.695 29.700 0.018 0.000 1.207 71 E HN -0.061 8.133 8.360 0.013 0.174 0.426 72 V N 5.000 124.883 119.914 -0.052 0.000 2.364 72 V HA -0.068 4.146 4.120 -0.142 -0.179 0.252 72 V C -0.319 175.535 176.094 -0.399 0.000 1.075 72 V CA 0.530 62.727 62.300 -0.172 0.000 1.033 72 V CB -1.239 30.502 31.823 -0.137 0.000 1.116 72 V HN 0.516 8.694 8.190 -0.021 0.000 0.488 73 K N 6.339 126.529 120.400 -0.350 0.000 2.126 73 K HA 0.025 4.197 4.320 -0.246 0.000 0.257 73 K C -1.443 174.778 176.600 -0.632 0.000 1.007 73 K CA -1.488 54.575 56.287 -0.372 0.000 0.928 73 K CB 1.345 33.720 32.500 -0.209 0.000 1.013 73 K HN -0.062 8.065 8.250 -0.205 0.000 0.473 74 H N -1.852 117.125 119.070 -0.154 0.000 2.768 74 H HA 0.584 5.247 4.556 -0.099 -0.167 0.371 74 H C -0.594 174.590 175.328 -0.240 0.000 1.151 74 H CA -1.307 54.655 56.048 -0.143 0.000 1.165 74 H CB 3.571 33.273 29.762 -0.099 0.000 1.722 74 H HN 0.011 8.247 8.280 -0.073 0.000 0.543 75 I N 1.057 121.600 120.570 -0.046 0.000 2.533 75 I HA 0.181 4.194 4.170 -0.262 0.000 0.290 75 I C -1.551 174.612 176.117 0.077 0.000 1.056 75 I CA -1.214 60.037 61.300 -0.082 0.000 1.057 75 I CB 4.037 41.997 38.000 -0.067 0.000 1.240 75 I HN 0.870 8.990 8.210 0.030 0.107 0.423 76 K N 6.908 127.396 120.400 0.147 0.000 2.270 76 K HA 0.024 4.429 4.320 0.142 0.000 0.276 76 K C -1.237 175.485 176.600 0.203 0.000 1.023 76 K CA 0.460 56.850 56.287 0.171 0.000 0.955 76 K CB 0.907 33.513 32.500 0.177 0.000 0.975 76 K HN 0.345 8.707 8.250 0.185 0.000 0.471 77 I N 5.754 126.454 120.570 0.216 0.000 2.355 77 I HA 0.130 4.437 4.170 0.228 0.000 0.288 77 I C -0.958 175.289 176.117 0.217 0.000 0.999 77 I CA -1.046 60.402 61.300 0.247 0.000 1.163 77 I CB 1.042 39.241 38.000 0.332 0.000 1.316 77 I HN 0.089 8.428 8.210 0.214 0.000 0.454 78 M N 7.292 126.988 119.600 0.160 0.000 2.233 78 M HA 0.390 5.074 4.480 0.098 -0.145 0.355 78 M C -0.441 175.880 176.300 0.035 0.000 1.191 78 M CA -0.680 54.677 55.300 0.096 0.000 1.101 78 M CB 2.043 34.684 32.600 0.069 0.000 1.592 78 M HN 0.221 8.512 8.290 0.166 0.099 0.461 79 T N -1.269 113.264 114.554 -0.035 0.000 2.807 79 T HA 0.896 5.307 4.350 -0.251 -0.212 0.279 79 T C -1.052 173.571 174.700 -0.129 0.000 0.993 79 T CA -2.147 59.837 62.100 -0.193 0.000 0.970 79 T CB 1.762 70.423 68.868 -0.345 0.000 0.950 79 T HN 0.161 8.401 8.240 0.001 0.000 0.441 80 A N 5.053 127.792 122.820 -0.136 0.000 2.402 80 A HA 0.328 4.604 4.320 -0.073 0.000 0.291 80 A C -0.985 176.548 177.584 -0.085 0.000 1.051 80 A CA -0.183 51.803 52.037 -0.086 0.000 0.716 80 A CB 1.825 20.791 19.000 -0.057 0.000 1.223 80 A HN 0.397 8.445 8.150 -0.170 0.000 0.425 81 E N 1.030 121.189 120.200 -0.068 0.000 2.791 81 E HA -0.417 3.910 4.350 -0.039 0.000 0.271 81 E C -0.049 176.519 176.600 -0.052 0.000 1.044 81 E CA 0.445 56.815 56.400 -0.051 0.000 0.814 81 E CB -1.916 27.756 29.700 -0.045 0.000 1.400 81 E HN 0.871 9.195 8.360 -0.060 0.000 0.423 82 G N -6.011 102.735 108.800 -0.090 0.000 2.217 82 G HA2 -0.334 3.561 3.960 -0.110 0.000 0.246 82 G HA3 -0.334 3.619 3.960 -0.012 0.000 0.246 82 G C -0.950 173.881 174.900 -0.116 0.000 0.990 82 G CA 0.125 45.175 45.100 -0.083 0.000 0.627 82 G HN -0.118 8.068 8.290 -0.116 0.035 0.522 83 L N -0.466 120.692 121.223 -0.109 0.000 2.418 83 L HA 0.381 4.947 4.340 0.150 -0.135 0.265 83 L C -0.685 176.097 176.870 -0.146 0.000 1.143 83 L CA -0.323 54.510 54.840 -0.012 0.000 0.809 83 L CB 0.878 42.933 42.059 -0.006 0.000 1.124 83 L HN -0.637 7.335 8.230 -0.102 0.197 0.456 84 Y N -0.110 120.219 120.300 0.048 0.000 2.341 84 Y HA 0.396 5.095 4.550 0.038 -0.126 0.338 84 Y C -0.843 175.117 175.900 0.099 0.000 0.965 84 Y CA -1.130 56.992 58.100 0.037 0.000 1.108 84 Y CB 1.851 40.282 38.460 -0.048 0.000 1.180 84 Y HN -0.081 8.449 8.280 0.417 0.000 0.458 85 R N 1.961 122.588 120.500 0.212 0.000 2.563 85 R HA 0.391 4.881 4.340 0.251 0.000 0.262 85 R C -0.983 175.439 176.300 0.205 0.000 1.128 85 R CA -0.576 55.655 56.100 0.217 0.000 0.969 85 R CB 2.291 32.690 30.300 0.166 0.000 1.251 85 R HN 0.933 9.194 8.270 0.159 0.105 0.442 86 I N -3.187 117.546 120.570 0.273 0.000 2.676 86 I HA 0.093 4.566 4.170 0.206 -0.179 0.259 86 I C -0.419 175.793 176.117 0.159 0.000 1.194 86 I CA 1.160 62.597 61.300 0.229 0.000 1.473 86 I CB 0.632 38.775 38.000 0.239 0.000 1.096 86 I HN 0.543 8.979 8.210 0.376 0.000 0.443 87 T N -0.029 114.621 114.554 0.161 0.000 2.906 87 T HA 0.188 4.554 4.350 0.025 0.000 0.295 87 T C -0.217 174.514 174.700 0.052 0.000 1.061 87 T CA -1.320 60.824 62.100 0.073 0.000 1.000 87 T CB 1.678 70.581 68.868 0.058 0.000 1.103 87 T HN -0.717 7.624 8.240 0.230 0.036 0.486 88 E N 4.796 125.001 120.200 0.009 0.000 2.705 88 E HA -0.003 4.340 4.350 -0.012 0.000 0.272 88 E C -0.489 176.097 176.600 -0.024 0.000 1.528 88 E CA 0.686 57.079 56.400 -0.012 0.000 1.750 88 E CB -1.805 27.882 29.700 -0.021 0.000 1.439 88 E HN 0.467 8.823 8.360 -0.007 0.000 0.449 89 K N -0.704 119.688 120.400 -0.015 0.000 2.306 89 K HA 0.046 4.344 4.320 -0.036 0.000 0.200 89 K C -0.179 176.357 176.600 -0.106 0.000 1.083 89 K CA 0.236 56.504 56.287 -0.032 0.000 0.959 89 K CB 2.050 34.563 32.500 0.022 0.000 0.994 89 K HN 0.099 8.239 8.250 0.014 0.119 0.492 90 K N -0.890 119.420 120.400 -0.150 0.000 2.571 90 K HA 0.192 4.299 4.320 -0.355 0.000 0.252 90 K C -2.621 173.745 176.600 -0.390 0.000 0.956 90 K CA -0.280 55.783 56.287 -0.373 0.000 0.822 90 K CB 3.276 35.410 32.500 -0.611 0.000 1.286 90 K HN -0.567 7.645 8.250 -0.064 0.000 0.439 91 A N 4.639 127.178 122.820 -0.469 0.000 2.294 91 A HA 0.217 4.548 4.320 0.017 0.000 0.330 91 A C -1.461 175.772 177.584 -0.584 0.000 1.133 91 A CA -1.333 50.540 52.037 -0.273 0.000 0.836 91 A CB 1.880 20.799 19.000 -0.135 0.000 1.190 91 A HN 0.255 8.130 8.150 -0.457 0.000 0.492 92 F N -2.086 117.803 119.950 -0.101 0.000 2.620 92 F HA 0.411 4.879 4.527 -0.098 0.000 0.320 92 F C 0.773 176.582 175.800 0.014 0.000 1.069 92 F CA -1.835 56.119 58.000 -0.076 0.000 0.953 92 F CB 2.886 41.819 39.000 -0.112 0.000 1.322 92 F HN -0.273 8.234 8.300 0.345 0.000 0.479 93 R N -0.724 119.896 120.500 0.200 0.000 2.113 93 R HA -0.280 4.135 4.340 0.126 0.000 0.244 93 R C 0.707 177.140 176.300 0.222 0.000 1.142 93 R CA 2.871 59.065 56.100 0.157 0.000 0.953 93 R CB -0.185 30.181 30.300 0.110 0.000 0.860 93 R HN 0.423 8.808 8.270 0.192 0.000 0.438 94 G N -6.089 102.808 108.800 0.161 0.000 2.645 94 G HA2 0.190 4.181 3.960 0.052 0.000 0.292 94 G HA3 0.190 4.068 3.960 -0.075 0.037 0.292 94 G C -1.134 173.666 174.900 -0.168 0.000 1.415 94 G CA -0.725 44.362 45.100 -0.022 0.000 0.785 94 G HN -0.425 8.096 8.290 0.150 -0.141 0.483 95 L N 0.443 121.412 121.223 -0.424 0.000 1.963 95 L HA -0.382 3.751 4.340 -0.344 0.000 0.220 95 L C 2.215 178.887 176.870 -0.329 0.000 1.076 95 L CA 4.383 59.016 54.840 -0.344 0.000 0.772 95 L CB -0.499 41.450 42.059 -0.184 0.000 0.892 95 L HN 0.463 8.250 8.230 -0.738 0.000 0.435 96 T N -0.352 114.137 114.554 -0.109 0.000 2.668 96 T HA -0.556 3.763 4.350 -0.052 0.000 0.265 96 T C 2.265 176.863 174.700 -0.170 0.000 1.041 96 T CA 4.304 66.356 62.100 -0.080 0.000 1.160 96 T CB -0.455 68.426 68.868 0.021 0.000 0.857 96 T HN 0.355 8.647 8.240 0.087 0.000 0.455 97 E N 0.972 121.092 120.200 -0.135 0.000 2.016 97 E HA -0.240 4.066 4.350 -0.073 0.000 0.190 97 E C 2.083 178.341 176.600 -0.569 0.000 0.985 97 E CA 2.684 59.002 56.400 -0.138 0.000 0.802 97 E CB -0.532 29.229 29.700 0.101 0.000 0.762 97 E HN -0.590 7.630 8.360 -0.081 0.092 0.448 98 L N 0.407 121.179 121.223 -0.753 0.000 1.978 98 L HA -0.430 2.110 4.340 -3.000 0.000 0.218 98 L C 1.689 178.035 176.870 -0.874 0.000 1.075 98 L CA 3.470 57.538 54.840 -1.287 0.000 0.767 98 L CB -0.551 41.203 42.059 -0.508 0.000 0.890 98 L HN 0.000 8.009 8.230 -0.369 0.000 0.434 99 V N -2.040 117.534 119.914 -0.566 0.000 2.287 99 V HA -0.640 3.293 4.120 -0.311 0.000 0.248 99 V C 2.001 177.835 176.094 -0.433 0.000 1.053 99 V CA 4.811 66.812 62.300 -0.498 0.000 1.027 99 V CB -0.573 30.775 31.823 -0.792 0.000 0.646 99 V HN 0.365 8.117 8.190 -0.552 0.107 0.447 100 E N -1.649 118.323 120.200 -0.380 0.000 2.171 100 E HA -0.369 4.119 4.350 -0.209 -0.264 0.197 100 E C 1.768 178.248 176.600 -0.201 0.000 0.997 100 E CA 2.795 59.057 56.400 -0.230 0.000 0.810 100 E CB -0.255 29.370 29.700 -0.126 0.000 0.738 100 E HN -0.594 7.524 8.360 -0.404 0.000 0.467 101 F N -0.583 119.091 119.950 -0.460 0.000 2.098 101 F HA -0.339 4.078 4.527 -0.184 0.000 0.294 101 F C 1.570 177.199 175.800 -0.285 0.000 1.107 101 F CA 3.304 61.078 58.000 -0.378 0.000 1.234 101 F CB 0.770 39.408 39.000 -0.603 0.000 1.002 101 F HN -0.467 7.460 8.300 -0.407 0.129 0.472 102 Y N -2.420 117.781 120.300 -0.164 0.000 2.333 102 Y HA -0.230 4.300 4.550 -0.187 -0.092 0.290 102 Y C 2.121 177.833 175.900 -0.313 0.000 1.144 102 Y CA 1.737 59.708 58.100 -0.217 0.000 1.228 102 Y CB -0.875 37.475 38.460 -0.185 0.000 0.985 102 Y HN -0.437 7.658 8.280 -0.307 0.000 0.542 103 Q N -4.420 115.259 119.800 -0.202 0.000 2.443 103 Q HA -0.262 4.024 4.340 -0.283 -0.116 0.213 103 Q C 0.633 176.514 176.000 -0.199 0.000 0.982 103 Q CA 2.423 58.081 55.803 -0.241 0.000 0.894 103 Q CB -0.036 28.561 28.738 -0.235 0.000 0.947 103 Q HN -0.396 7.604 8.270 -0.226 0.134 0.480 104 Q N -5.695 113.963 119.800 -0.237 0.000 2.322 104 Q HA 0.126 4.368 4.340 -0.162 0.000 0.250 104 Q C -0.079 175.789 176.000 -0.219 0.000 0.853 104 Q CA -0.015 55.653 55.803 -0.225 0.000 0.951 104 Q CB 2.158 30.737 28.738 -0.264 0.000 1.114 104 Q HN -0.398 7.500 8.270 -0.298 0.193 0.523 105 N N 0.766 119.320 118.700 -0.243 0.000 2.342 105 N HA 0.168 4.838 4.740 -0.117 0.000 0.293 105 N C -1.469 174.033 175.510 -0.013 0.000 1.026 105 N CA -0.751 52.220 53.050 -0.132 0.000 0.857 105 N CB 2.088 40.466 38.487 -0.181 0.000 1.256 105 N HN -0.728 7.362 8.380 -0.281 0.122 0.484 106 S N 0.988 116.668 115.700 -0.034 0.000 2.566 106 S HA -0.148 4.467 4.470 -0.107 -0.209 0.280 106 S C 1.715 176.268 174.600 -0.079 0.000 1.343 106 S CA 0.493 58.651 58.200 -0.070 0.000 1.036 106 S CB 0.693 63.853 63.200 -0.066 0.000 0.866 106 S HN 0.454 8.740 8.310 -0.039 0.000 0.526 107 L N 3.800 124.904 121.223 -0.198 0.000 2.478 107 L HA 0.010 4.099 4.340 -0.419 0.000 0.223 107 L C 1.265 178.077 176.870 -0.098 0.000 1.140 107 L CA 0.757 55.432 54.840 -0.275 0.000 0.842 107 L CB -1.628 40.225 42.059 -0.343 0.000 0.953 107 L HN 0.442 8.541 8.230 -0.219 0.000 0.452 108 K N -2.132 118.224 120.400 -0.073 0.000 2.189 108 K HA -0.337 4.227 4.320 -0.006 -0.248 0.207 108 K C 0.689 177.280 176.600 -0.014 0.000 1.046 108 K CA 2.419 58.690 56.287 -0.028 0.000 0.928 108 K CB -1.007 31.474 32.500 -0.033 0.000 0.720 108 K HN -0.762 7.367 8.250 -0.103 0.059 0.458 109 D N -0.307 120.094 120.400 0.001 0.000 2.149 109 D HA -0.228 4.420 4.640 0.013 0.000 0.194 109 D C 1.102 177.374 176.300 -0.048 0.000 1.001 109 D CA 2.648 56.659 54.000 0.018 0.000 0.849 109 D CB 0.023 40.888 40.800 0.109 0.000 0.939 109 D HN -0.392 7.956 8.370 0.009 0.027 0.449 110 C N -2.336 116.906 119.300 -0.096 0.000 2.558 110 C HA -0.057 4.224 4.460 -0.299 0.000 0.288 110 C C -0.731 173.872 174.990 -0.644 0.000 1.338 110 C CA 0.027 58.847 59.018 -0.331 0.000 1.760 110 C CB 1.734 29.302 27.740 -0.287 0.000 2.159 110 C HN 0.083 8.166 8.230 -0.046 0.119 0.518 111 F N 0.490 120.399 119.950 -0.068 0.000 2.686 111 F HA 0.177 4.677 4.527 -0.045 0.000 0.365 111 F C -0.171 175.584 175.800 -0.075 0.000 1.196 111 F CA -1.474 56.486 58.000 -0.068 0.000 1.198 111 F CB 0.403 39.352 39.000 -0.085 0.000 1.454 111 F HN -0.405 7.847 8.300 0.041 0.072 0.539 112 K N 4.248 124.676 120.400 0.047 0.000 2.207 112 K HA -0.432 3.957 4.320 0.005 -0.066 0.208 112 K C 0.286 176.904 176.600 0.029 0.000 1.046 112 K CA 2.898 59.198 56.287 0.022 0.000 0.929 112 K CB -0.570 31.936 32.500 0.009 0.000 0.720 112 K HN 0.267 8.515 8.250 -0.004 0.000 0.463 113 S N -1.439 114.298 115.700 0.062 0.000 2.368 113 S HA -0.195 4.292 4.470 0.029 0.000 0.224 113 S C 0.168 174.754 174.600 -0.023 0.000 1.029 113 S CA 1.628 59.850 58.200 0.036 0.000 0.988 113 S CB 0.180 63.414 63.200 0.057 0.000 0.838 113 S HN -0.283 8.057 8.310 0.108 0.035 0.462 114 L N 2.562 123.760 121.223 -0.041 0.000 2.328 114 L HA 0.149 4.311 4.340 -0.298 0.000 0.280 114 L C -1.862 174.840 176.870 -0.279 0.000 1.111 114 L CA -1.043 53.669 54.840 -0.214 0.000 0.909 114 L CB 0.151 42.075 42.059 -0.224 0.000 1.277 114 L HN -0.309 7.853 8.230 0.067 0.108 0.433 115 D N 6.673 126.850 120.400 -0.371 0.000 2.639 115 D HA 0.207 4.728 4.640 -0.199 0.000 0.233 115 D C -0.727 175.298 176.300 -0.458 0.000 1.161 115 D CA -1.224 52.607 54.000 -0.282 0.000 1.003 115 D CB -1.223 39.520 40.800 -0.095 0.000 1.034 115 D HN -0.249 7.892 8.370 -0.382 0.000 0.514 116 T N -0.070 114.183 114.554 -0.502 0.000 2.773 116 T HA 0.347 4.614 4.350 -0.138 0.000 0.278 116 T C -2.421 172.156 174.700 -0.204 0.000 1.011 116 T CA -2.055 59.821 62.100 -0.372 0.000 1.014 116 T CB 1.410 69.960 68.868 -0.529 0.000 1.293 116 T HN -0.653 7.295 8.240 -0.420 0.040 0.554 117 T N -1.695 112.775 114.554 -0.140 0.000 2.923 117 T HA 0.182 4.408 4.350 -0.207 0.000 0.311 117 T C -1.427 173.125 174.700 -0.246 0.000 1.183 117 T CA -1.835 60.156 62.100 -0.182 0.000 1.020 117 T CB 2.622 71.403 68.868 -0.146 0.000 1.165 117 T HN -0.044 8.155 8.240 -0.068 0.000 0.482 118 L N 2.773 123.763 121.223 -0.389 0.000 2.742 118 L HA -0.162 3.770 4.340 -0.679 0.000 0.275 118 L C 0.812 177.351 176.870 -0.552 0.000 1.141 118 L CA 0.520 54.916 54.840 -0.739 0.000 0.987 118 L CB -2.832 38.506 42.059 -1.201 0.000 1.319 118 L HN 0.568 8.591 8.230 -0.345 0.000 0.478 119 Q N 3.858 123.447 119.800 -0.351 0.000 2.019 119 Q HA -0.109 3.857 4.340 -0.622 0.000 0.195 119 Q C 0.147 175.822 176.000 -0.542 0.000 0.981 119 Q CA 1.864 57.253 55.803 -0.689 0.000 0.832 119 Q CB 1.180 29.311 28.738 -1.013 0.000 0.902 119 Q HN 0.021 8.190 8.270 -0.168 0.000 0.461 120 F N -5.622 114.658 119.950 0.550 0.000 2.613 120 F HA 0.447 5.317 4.527 0.571 0.000 0.310 120 F C -2.695 173.145 175.800 0.068 0.000 1.085 120 F CA -3.392 54.873 58.000 0.442 0.000 0.945 120 F CB 0.842 39.958 39.000 0.193 0.000 1.298 120 F HN -0.665 7.678 8.300 0.071 0.000 0.455 121 P HA 0.519 4.441 4.420 -1.201 -0.223 0.272 121 P C -0.725 176.502 177.300 -0.122 0.000 1.240 121 P CA -0.668 62.146 63.100 -0.477 0.000 0.791 121 P CB 0.914 32.503 31.700 -0.185 0.000 0.978 122 F N -1.868 117.978 119.950 -0.172 0.000 2.206 122 F HA -0.106 4.405 4.527 -0.027 0.000 0.298 122 F C 0.106 175.887 175.800 -0.032 0.000 1.090 122 F CA 1.500 59.465 58.000 -0.059 0.000 1.323 122 F CB -0.579 38.396 39.000 -0.041 0.000 1.028 122 F HN -0.340 8.120 8.300 0.266 0.000 0.492 123 K N -1.174 118.445 120.400 -1.302 0.000 2.283 123 K HA -0.199 3.628 4.320 -0.821 0.000 0.202 123 K C -0.324 176.043 176.600 -0.389 0.000 1.048 123 K CA 1.556 57.282 56.287 -0.936 0.000 0.948 123 K CB -0.075 31.849 32.500 -0.959 0.000 0.742 123 K HN -0.752 6.519 8.250 -1.632 0.000 0.458 124 E N -0.901 119.138 120.200 -0.269 0.000 3.056 124 E HA -0.189 4.089 4.350 -0.120 0.000 0.264 124 E C -2.001 174.532 176.600 -0.112 0.000 0.899 124 E CA -0.434 55.888 56.400 -0.130 0.000 0.966 124 E CB 0.156 29.831 29.700 -0.042 0.000 0.913 124 E HN -0.241 7.800 8.360 -0.300 0.139 0.522 125 P HA 0.025 4.399 4.420 -0.078 0.000 0.271 125 P C -0.496 176.763 177.300 -0.069 0.000 1.218 125 P CA -0.027 63.026 63.100 -0.078 0.000 0.780 125 P CB 0.460 32.118 31.700 -0.069 0.000 0.901 126 E N 2.225 122.392 120.200 -0.055 0.000 2.598 126 E HA -0.282 4.041 4.350 -0.046 0.000 0.273 126 E C 0.279 176.842 176.600 -0.063 0.000 1.029 126 E CA 1.795 58.165 56.400 -0.049 0.000 0.985 126 E CB 0.455 30.134 29.700 -0.036 0.000 0.988 126 E HN 0.190 8.520 8.360 -0.049 0.000 0.460 127 K N 2.943 123.302 120.400 -0.069 0.000 2.800 127 K HA 0.171 4.443 4.320 -0.080 0.000 0.185 127 K C -0.785 175.778 176.600 -0.061 0.000 1.082 127 K CA -0.425 55.812 56.287 -0.083 0.000 0.978 127 K CB -0.936 31.485 32.500 -0.133 0.000 1.364 127 K HN 0.248 8.462 8.250 -0.060 0.000 0.592 128 R N 2.843 123.316 120.500 -0.045 0.000 2.402 128 R HA 0.217 4.536 4.340 -0.034 0.000 0.290 128 R C -0.739 175.544 176.300 -0.029 0.000 1.321 128 R CA -0.286 55.794 56.100 -0.034 0.000 1.283 128 R CB -0.291 29.994 30.300 -0.026 0.000 1.111 128 R HN -0.014 8.230 8.270 -0.044 0.000 0.578 129 T N 2.792 117.328 114.554 -0.030 0.000 2.847 129 T HA 0.257 4.594 4.350 -0.022 0.000 0.291 129 T C 0.517 175.205 174.700 -0.020 0.000 0.998 129 T CA -1.597 60.489 62.100 -0.024 0.000 0.967 129 T CB 1.393 70.245 68.868 -0.027 0.000 0.954 129 T HN 0.106 8.326 8.240 -0.034 0.000 0.441 130 I N 5.624 126.185 120.570 -0.015 0.000 2.147 130 I HA -0.349 3.814 4.170 -0.012 0.000 0.245 130 I C 0.392 176.503 176.117 -0.011 0.000 1.059 130 I CA 1.994 63.287 61.300 -0.012 0.000 1.320 130 I CB 0.234 38.228 38.000 -0.010 0.000 1.021 130 I HN 0.396 8.597 8.210 -0.015 0.000 0.415 131 S N -2.143 113.550 115.700 -0.012 0.000 2.538 131 S HA 0.115 4.580 4.470 -0.009 0.000 0.288 131 S C -0.845 173.748 174.600 -0.012 0.000 1.108 131 S CA -0.421 57.773 58.200 -0.010 0.000 0.971 131 S CB 1.409 64.604 63.200 -0.007 0.000 1.041 131 S HN -0.494 7.803 8.310 -0.013 0.005 0.483 132 R N 4.719 125.212 120.500 -0.012 0.000 2.577 132 R HA 0.162 4.491 4.340 -0.018 0.000 0.269 132 R C -0.929 175.366 176.300 -0.008 0.000 1.084 132 R CA -0.302 55.790 56.100 -0.013 0.000 1.163 132 R CB 0.769 31.061 30.300 -0.012 0.000 1.100 132 R HN 0.049 8.313 8.270 -0.009 0.000 0.547 133 S N -0.072 115.623 115.700 -0.008 0.000 2.616 133 S HA 0.074 4.542 4.470 -0.003 0.000 0.277 133 S C 0.468 175.069 174.600 0.001 0.000 1.234 133 S CA -0.846 57.352 58.200 -0.003 0.000 1.028 133 S CB 0.823 64.021 63.200 -0.004 0.000 0.988 133 S HN 0.089 8.392 8.310 -0.011 0.000 0.522 134 G N 0.287 109.089 108.800 0.003 0.000 3.876 134 G HA2 0.017 3.983 3.960 0.009 0.000 0.249 134 G HA3 0.017 3.981 3.960 0.007 0.000 0.249 134 G C -2.521 172.382 174.900 0.006 0.000 3.894 134 G CA -0.006 45.098 45.100 0.006 0.000 0.527 134 G HN 0.132 8.424 8.290 0.002 0.000 0.244 135 P HA 0.135 4.558 4.420 0.005 0.000 0.268 135 P C -0.638 176.666 177.300 0.007 0.000 1.282 135 P CA -0.440 62.663 63.100 0.006 0.000 0.880 135 P CB -0.084 31.619 31.700 0.006 0.000 0.971 136 S N 4.640 120.344 115.700 0.006 0.000 2.564 136 S HA 0.030 4.505 4.470 0.008 0.000 0.278 136 S C 1.311 175.915 174.600 0.007 0.000 1.333 136 S CA -0.429 57.775 58.200 0.007 0.000 1.048 136 S CB 1.171 64.375 63.200 0.006 0.000 0.900 136 S HN -0.057 8.256 8.310 0.006 0.000 0.505 137 S N 5.319 121.024 115.700 0.007 0.000 2.345 137 S HA -0.142 4.332 4.470 0.007 0.000 0.219 137 S C 0.601 175.204 174.600 0.006 0.000 1.031 137 S CA 0.194 58.398 58.200 0.007 0.000 0.984 137 S CB 0.235 63.439 63.200 0.008 0.000 0.874 137 S HN 0.378 8.693 8.310 0.008 0.000 0.451 138 G N 0.000 108.803 108.800 0.006 0.000 5.446 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 138 G CA 0.000 45.103 45.100 0.005 0.000 0.502 138 G HN 0.000 8.294 8.290 0.006 0.000 0.925