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 1tqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAELEYESV LCVKPDVSVY RIPPRASNRG YRASDWKLDQ PDWTGRLRIT DATA SEQUENCE SKGKIAYIKL EDKVSGELFA QAPVEQYPGI AVETVTDSSR YFVIRIQDGT DATA SEQUENCE GRSAFIGIGF TDRGDAFDFN VSLQDHFKWV KQE 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N -0.494 122.323 122.820 -0.005 0.000 1.790 2 A HA 0.171 4.485 4.320 -0.008 0.000 0.174 2 A C -0.977 176.601 177.584 -0.009 0.000 2.050 2 A CA -0.131 51.902 52.037 -0.007 0.000 1.622 2 A CB 0.082 19.079 19.000 -0.005 0.000 1.619 2 A HN -0.014 8.133 8.150 -0.005 0.000 0.280 3 A N -0.087 122.729 122.820 -0.006 0.000 2.347 3 A HA 0.061 4.378 4.320 -0.005 0.000 0.287 3 A C -0.546 177.034 177.584 -0.008 0.000 1.199 3 A CA 0.184 52.218 52.037 -0.005 0.000 0.851 3 A CB -0.561 18.437 19.000 -0.003 0.000 1.118 3 A HN 0.082 8.230 8.150 -0.004 0.000 0.525 4 E N 2.196 122.390 120.200 -0.010 0.000 2.662 4 E HA 0.109 4.453 4.350 -0.010 0.000 0.205 4 E C -0.949 175.644 176.600 -0.011 0.000 1.003 4 E CA 0.391 56.783 56.400 -0.013 0.000 1.685 4 E CB 1.624 31.312 29.700 -0.020 0.000 2.386 4 E HN 0.596 8.950 8.360 -0.010 0.000 1.092 5 L N -2.567 118.648 121.223 -0.013 0.000 2.543 5 L HA 0.289 4.639 4.340 0.018 0.000 0.265 5 L C -0.673 176.218 176.870 0.035 0.000 0.945 5 L CA 0.309 55.150 54.840 0.001 0.000 0.869 5 L CB 1.153 43.187 42.059 -0.041 0.000 1.294 5 L HN -0.415 7.805 8.230 -0.018 0.000 0.405 6 E N 2.116 122.368 120.200 0.085 0.000 2.313 6 E HA 0.114 4.521 4.350 0.095 0.000 0.272 6 E C -1.197 175.582 176.600 0.298 0.000 1.038 6 E CA 0.100 56.574 56.400 0.123 0.000 0.863 6 E CB 0.675 30.415 29.700 0.066 0.000 1.060 6 E HN 0.106 8.512 8.360 0.075 0.000 0.402 7 Y N -0.359 119.941 120.300 0.000 0.000 2.705 7 Y HA 0.092 4.646 4.550 0.006 0.000 0.332 7 Y C -0.786 175.121 175.900 0.012 0.000 1.221 7 Y CA -0.673 57.431 58.100 0.006 0.000 1.059 7 Y CB 2.662 41.127 38.460 0.008 0.000 1.298 7 Y HN -0.115 8.287 8.280 0.202 0.000 0.459 8 E N 3.456 123.638 120.200 -0.030 0.000 1.814 8 E HA 0.011 4.364 4.350 0.006 0.000 0.264 8 E C -1.646 174.976 176.600 0.036 0.000 1.179 8 E CA 0.922 57.309 56.400 -0.021 0.000 0.972 8 E CB -0.425 29.217 29.700 -0.097 0.000 1.077 8 E HN 0.409 8.600 8.360 -0.283 0.000 0.417 9 S N 4.184 119.914 115.700 0.049 0.000 2.626 9 S HA 0.353 4.829 4.470 0.010 0.000 0.275 9 S C 0.242 174.846 174.600 0.007 0.000 1.175 9 S CA -1.514 56.703 58.200 0.027 0.000 0.982 9 S CB 1.571 64.799 63.200 0.046 0.000 1.093 9 S HN -0.371 7.974 8.310 0.058 0.000 0.472 10 V N 0.828 120.744 119.914 0.003 0.000 2.287 10 V HA -0.149 4.027 4.120 0.094 0.000 0.248 10 V C 0.748 176.758 176.094 -0.140 0.000 1.053 10 V CA 1.665 63.983 62.300 0.030 0.000 1.027 10 V CB 0.224 32.111 31.823 0.108 0.000 0.646 10 V HN 0.392 8.584 8.190 0.003 0.000 0.447 11 L N -7.755 113.371 121.223 -0.162 0.000 3.730 11 L HA -0.377 3.866 4.340 -0.161 0.000 0.410 11 L C -1.304 175.342 176.870 -0.373 0.000 1.234 11 L CA 0.540 55.236 54.840 -0.239 0.000 0.911 11 L CB -3.268 38.653 42.059 -0.230 0.000 1.942 11 L HN -0.568 7.598 8.230 -0.107 0.000 0.860 12 C N -0.482 118.680 119.300 -0.230 0.000 2.527 12 C HA 0.046 4.393 4.460 -0.189 0.000 0.396 12 C C -1.019 173.941 174.990 -0.051 0.000 1.289 12 C CA -0.131 58.821 59.018 -0.110 0.000 2.047 12 C CB 0.554 28.317 27.740 0.038 0.000 2.568 12 C HN -0.542 7.605 8.230 -0.138 0.000 0.573 13 V N -2.094 117.818 119.914 -0.002 0.000 3.226 13 V HA 0.477 4.749 4.120 0.049 -0.123 0.304 13 V C -2.052 174.102 176.094 0.099 0.000 1.336 13 V CA -2.437 59.886 62.300 0.038 0.000 1.066 13 V CB 3.798 35.627 31.823 0.010 0.000 1.087 13 V HN 0.058 8.260 8.190 0.019 0.000 0.451 14 K N -0.375 120.089 120.400 0.107 0.000 2.604 14 K HA 0.375 4.754 4.320 0.098 0.000 0.313 14 K C -2.159 174.474 176.600 0.054 0.000 1.206 14 K CA -2.150 54.207 56.287 0.117 0.000 1.059 14 K CB 1.998 34.655 32.500 0.261 0.000 1.363 14 K HN -0.308 7.990 8.250 0.079 0.000 0.494 15 P HA -0.119 4.321 4.420 0.034 0.000 0.220 15 P C -1.567 175.757 177.300 0.039 0.000 1.148 15 P CA 1.501 64.622 63.100 0.035 0.000 0.803 15 P CB 0.394 32.116 31.700 0.036 0.000 0.782 16 D N -1.989 118.423 120.400 0.020 0.000 2.440 16 D HA 0.244 4.962 4.640 0.131 0.000 0.252 16 D C -2.197 174.054 176.300 -0.081 0.000 1.180 16 D CA 0.018 54.062 54.000 0.074 0.000 0.894 16 D CB 0.858 41.748 40.800 0.149 0.000 1.111 16 D HN -0.678 7.652 8.370 -0.007 0.035 0.544 17 V N 2.933 122.872 119.914 0.042 0.000 3.178 17 V HA 0.331 4.278 4.120 -0.288 0.000 0.302 17 V C -3.144 172.976 176.094 0.043 0.000 1.262 17 V CA -1.549 60.690 62.300 -0.101 0.000 1.030 17 V CB 4.086 35.662 31.823 -0.410 0.000 1.074 17 V HN -0.028 8.219 8.190 0.095 0.000 0.438 18 S N 4.557 120.243 115.700 -0.024 0.000 2.513 18 S HA 0.756 5.138 4.470 -0.343 -0.118 0.299 18 S C -2.192 172.097 174.600 -0.520 0.000 1.087 18 S CA -0.737 57.292 58.200 -0.286 0.000 1.012 18 S CB 2.588 65.623 63.200 -0.275 0.000 1.044 18 S HN 0.007 8.311 8.310 -0.009 0.000 0.485 19 V N 2.134 121.541 119.914 -0.844 0.000 2.971 19 V HA 0.941 5.000 4.120 -0.474 -0.223 0.309 19 V C -2.198 173.352 176.094 -0.906 0.000 1.130 19 V CA -2.879 58.925 62.300 -0.828 0.000 0.964 19 V CB 4.209 35.453 31.823 -0.965 0.000 1.029 19 V HN 0.310 7.927 8.190 -0.955 0.000 0.427 20 Y N 4.968 125.101 120.300 -0.278 0.000 2.496 20 Y HA 0.230 4.783 4.550 -0.053 -0.035 0.331 20 Y C -0.677 175.323 175.900 0.167 0.000 1.140 20 Y CA -1.656 56.432 58.100 -0.020 0.000 1.166 20 Y CB 2.527 41.080 38.460 0.155 0.000 1.249 20 Y HN 0.986 9.287 8.280 0.163 0.077 0.479 21 R N 2.400 123.175 120.500 0.459 0.000 2.409 21 R HA 0.241 4.840 4.340 0.432 0.000 0.313 21 R C -1.707 174.831 176.300 0.397 0.000 0.953 21 R CA -1.670 54.695 56.100 0.441 0.000 0.849 21 R CB 1.100 31.665 30.300 0.443 0.000 1.171 21 R HN -0.070 8.361 8.270 0.446 0.107 0.458 22 I N 6.744 127.544 120.570 0.383 0.000 2.619 22 I HA 0.288 4.648 4.170 0.316 0.000 0.292 22 I C -2.268 173.978 176.117 0.215 0.000 1.100 22 I CA -3.210 58.287 61.300 0.328 0.000 1.043 22 I CB 2.725 40.944 38.000 0.366 0.000 1.239 22 I HN -0.103 8.342 8.210 0.391 0.000 0.420 23 P HA 0.008 4.490 4.420 0.104 0.000 0.261 23 P C -1.716 175.620 177.300 0.060 0.000 1.165 23 P CA -1.034 62.125 63.100 0.098 0.000 0.759 23 P CB -0.474 31.271 31.700 0.075 0.000 0.772 24 P HA -0.050 4.412 4.420 0.070 0.000 0.252 24 P C -1.386 175.919 177.300 0.008 0.000 1.694 24 P CA 0.169 63.302 63.100 0.055 0.000 1.163 24 P CB -0.800 30.946 31.700 0.075 0.000 1.934 25 R N 2.141 122.612 120.500 -0.048 0.000 2.795 25 R HA 0.294 4.619 4.340 -0.025 0.000 0.275 25 R C -1.511 174.729 176.300 -0.101 0.000 0.981 25 R CA -0.415 55.653 56.100 -0.053 0.000 0.917 25 R CB 3.121 33.400 30.300 -0.035 0.000 1.202 25 R HN 0.221 8.404 8.270 -0.097 0.029 0.469 26 A N 2.400 125.183 122.820 -0.061 0.000 2.521 26 A HA 0.148 4.422 4.320 -0.076 0.000 0.298 26 A C -0.872 176.696 177.584 -0.027 0.000 1.044 26 A CA -0.136 51.865 52.037 -0.059 0.000 0.911 26 A CB 0.889 19.854 19.000 -0.059 0.000 1.376 26 A HN 0.324 8.453 8.150 -0.036 0.000 0.392 27 S N 1.728 117.414 115.700 -0.023 0.000 2.575 27 S HA 0.113 4.578 4.470 -0.008 0.000 0.237 27 S C -0.521 174.076 174.600 -0.005 0.000 0.975 27 S CA 0.044 58.237 58.200 -0.011 0.000 0.960 27 S CB 0.330 63.523 63.200 -0.012 0.000 0.822 27 S HN 0.364 8.655 8.310 -0.031 0.000 0.472 28 N N 0.403 119.103 118.700 -0.001 0.000 3.496 28 N HA 0.101 4.846 4.740 0.008 0.000 0.331 28 N C -0.952 174.569 175.510 0.019 0.000 1.532 28 N CA -0.126 52.930 53.050 0.009 0.000 0.863 28 N CB 0.678 39.170 38.487 0.009 0.000 1.927 28 N HN -0.607 7.692 8.380 -0.005 0.078 0.529 29 R N -1.202 119.315 120.500 0.029 0.000 2.215 29 R HA 0.197 4.558 4.340 0.035 0.000 0.190 29 R C 0.054 176.393 176.300 0.064 0.000 0.968 29 R CA -0.118 56.005 56.100 0.038 0.000 1.122 29 R CB 0.227 30.543 30.300 0.027 0.000 1.151 29 R HN 0.172 8.457 8.270 0.026 0.000 0.582 30 G N 0.284 109.122 108.800 0.062 0.000 2.354 30 G HA2 -0.118 3.898 3.960 0.093 0.000 0.266 30 G HA3 -0.118 3.880 3.960 0.063 0.000 0.266 30 G C -0.567 174.415 174.900 0.137 0.000 1.242 30 G CA -0.509 44.643 45.100 0.086 0.000 0.923 30 G HN -0.256 8.060 8.290 0.044 0.000 0.476 31 Y N 3.298 123.597 120.300 -0.002 0.000 2.188 31 Y HA -0.132 4.380 4.550 -0.063 0.000 0.360 31 Y C -0.304 175.608 175.900 0.019 0.000 1.324 31 Y CA -0.287 57.803 58.100 -0.015 0.000 1.726 31 Y CB 1.154 39.618 38.460 0.008 0.000 1.536 31 Y HN -0.172 8.258 8.280 0.251 0.000 0.628 32 R N -0.006 120.278 120.500 -0.360 0.000 2.714 32 R HA 0.133 4.464 4.340 -0.016 0.000 0.214 32 R C -0.676 175.556 176.300 -0.114 0.000 1.474 32 R CA -0.110 55.892 56.100 -0.164 0.000 1.435 32 R CB 0.600 30.821 30.300 -0.132 0.000 1.517 32 R HN 0.145 7.690 8.270 -1.208 0.000 0.748 33 A N 2.962 125.838 122.820 0.094 0.000 1.865 33 A HA -0.295 4.423 4.320 0.665 0.000 0.217 33 A C 1.513 179.251 177.584 0.256 0.000 1.191 33 A CA 3.098 55.394 52.037 0.432 0.000 0.623 33 A CB -0.460 19.002 19.000 0.770 0.000 0.826 33 A HN 0.564 8.816 8.150 0.170 0.000 0.444 34 S N -3.559 112.243 115.700 0.170 0.000 2.407 34 S HA -0.353 4.169 4.470 0.087 0.000 0.235 34 S C 0.527 175.151 174.600 0.041 0.000 1.036 34 S CA 3.670 61.925 58.200 0.091 0.000 1.013 34 S CB -0.764 62.481 63.200 0.074 0.000 0.820 34 S HN 0.395 8.814 8.310 0.181 0.000 0.476 35 D N -2.033 118.393 120.400 0.044 0.000 2.388 35 D HA 0.076 4.713 4.640 -0.005 0.000 0.208 35 D C 0.709 177.025 176.300 0.027 0.000 1.035 35 D CA 1.363 55.371 54.000 0.014 0.000 0.875 35 D CB 1.245 42.048 40.800 0.005 0.000 0.984 35 D HN -0.794 7.467 8.370 0.061 0.146 0.508 36 W N 0.562 121.770 121.300 -0.153 0.000 2.444 36 W HA -0.215 4.347 4.660 -0.163 0.000 0.308 36 W C -0.636 175.809 176.519 -0.123 0.000 1.183 36 W CA 1.378 58.617 57.345 -0.176 0.000 1.340 36 W CB 1.060 30.337 29.460 -0.305 0.000 1.138 36 W HN -0.237 7.820 8.180 0.173 0.227 0.510 37 K N -2.326 117.777 120.400 -0.496 0.000 2.598 37 K HA -0.322 3.654 4.320 -0.573 0.000 0.593 37 K C -1.657 174.068 176.600 -1.459 0.000 2.574 37 K CA 1.173 57.010 56.287 -0.750 0.000 1.992 37 K CB 0.085 32.331 32.500 -0.425 0.000 2.737 37 K HN 0.139 8.224 8.250 -0.082 0.115 0.172 38 L N 1.434 122.029 121.223 -1.045 0.000 3.055 38 L HA 0.169 4.108 4.340 -0.669 0.000 0.261 38 L C -2.547 174.091 176.870 -0.386 0.000 0.939 38 L CA 1.179 55.496 54.840 -0.871 0.000 1.091 38 L CB 1.239 42.482 42.059 -1.359 0.000 1.690 38 L HN 0.031 7.826 8.230 -0.725 0.000 0.520 39 D N 2.948 123.233 120.400 -0.192 0.000 2.510 39 D HA 0.256 4.926 4.640 -0.006 -0.034 0.234 39 D C -0.195 176.095 176.300 -0.017 0.000 1.178 39 D CA 0.266 54.225 54.000 -0.068 0.000 0.816 39 D CB 1.037 41.780 40.800 -0.095 0.000 1.143 39 D HN 0.002 8.248 8.370 -0.207 0.000 0.526 40 Q N -0.631 119.165 119.800 -0.008 0.000 2.123 40 Q HA 0.049 4.393 4.340 0.007 0.000 0.193 40 Q C -1.717 174.328 176.000 0.076 0.000 0.981 40 Q CA 1.020 56.836 55.803 0.022 0.000 0.833 40 Q CB -0.010 28.736 28.738 0.014 0.000 0.914 40 Q HN -0.316 7.929 8.270 -0.042 0.000 0.484 41 P HA -0.046 4.497 4.420 0.205 0.000 0.267 41 P C -1.929 175.492 177.300 0.202 0.000 1.328 41 P CA 0.095 63.326 63.100 0.217 0.000 0.990 41 P CB -1.099 30.770 31.700 0.282 0.000 1.168 42 D N 0.294 120.715 120.400 0.035 0.000 3.117 42 D HA 0.225 4.629 4.640 -0.611 -0.131 0.241 42 D C -0.687 175.465 176.300 -0.247 0.000 1.385 42 D CA -0.510 53.264 54.000 -0.377 0.000 0.855 42 D CB 0.583 41.016 40.800 -0.612 0.000 1.498 42 D HN -0.406 8.029 8.370 0.108 0.000 0.584 43 W N 0.461 121.660 121.300 -0.168 0.000 2.093 43 W HA 0.203 4.798 4.660 -0.107 0.000 0.352 43 W C -1.935 174.501 176.519 -0.139 0.000 1.294 43 W CA -1.351 55.923 57.345 -0.119 0.000 1.290 43 W CB 0.571 29.994 29.460 -0.063 0.000 1.149 43 W HN -0.266 7.831 8.180 -0.137 0.000 0.606 44 T N -2.087 112.536 114.554 0.115 0.000 2.841 44 T HA 0.555 4.949 4.350 -0.123 -0.117 0.283 44 T C -0.396 174.379 174.700 0.126 0.000 1.000 44 T CA -1.632 60.471 62.100 0.005 0.000 0.977 44 T CB 2.159 71.000 68.868 -0.045 0.000 0.979 44 T HN -0.095 8.271 8.240 0.210 0.000 0.446 45 G N 2.884 111.738 108.800 0.090 0.000 2.364 45 G HA2 0.147 4.162 3.960 0.092 0.000 0.286 45 G HA3 0.147 4.357 3.960 0.199 -0.130 0.286 45 G C -3.088 171.855 174.900 0.072 0.000 1.241 45 G CA 0.678 45.850 45.100 0.120 0.000 0.887 45 G HN 0.355 8.652 8.290 0.011 0.000 0.484 46 R N 0.753 121.294 120.500 0.068 0.000 2.407 46 R HA 0.750 5.283 4.340 0.033 -0.174 0.303 46 R C -2.068 174.264 176.300 0.053 0.000 0.981 46 R CA -1.190 54.934 56.100 0.040 0.000 0.905 46 R CB 2.537 32.848 30.300 0.018 0.000 1.099 46 R HN -0.290 7.911 8.270 0.071 0.112 0.459 47 L N 5.412 126.671 121.223 0.060 0.000 2.401 47 L HA 0.580 4.974 4.340 0.090 0.000 0.266 47 L C -2.469 174.467 176.870 0.110 0.000 0.991 47 L CA -0.824 54.073 54.840 0.094 0.000 0.818 47 L CB 4.501 46.619 42.059 0.100 0.000 1.321 47 L HN 0.124 8.387 8.230 0.056 0.000 0.413 48 R N 0.370 120.920 120.500 0.083 0.000 2.716 48 R HA 0.747 5.166 4.340 0.064 -0.041 0.271 48 R C -2.513 173.798 176.300 0.019 0.000 1.028 48 R CA -1.404 54.726 56.100 0.050 0.000 0.883 48 R CB 3.928 34.242 30.300 0.024 0.000 1.250 48 R HN 0.641 8.960 8.270 0.081 0.000 0.465 49 I N -5.364 115.190 120.570 -0.028 0.000 2.865 49 I HA 0.713 4.830 4.170 -0.087 0.000 0.302 49 I C -2.142 173.884 176.117 -0.152 0.000 1.140 49 I CA -1.558 59.696 61.300 -0.077 0.000 1.021 49 I CB 4.158 42.135 38.000 -0.038 0.000 1.233 49 I HN 0.876 8.939 8.210 -0.032 0.127 0.427 50 T N -0.498 113.883 114.554 -0.288 0.000 2.769 50 T HA 0.472 4.714 4.350 -0.181 0.000 0.306 50 T C -1.865 172.603 174.700 -0.387 0.000 1.400 50 T CA -1.442 60.463 62.100 -0.325 0.000 1.007 50 T CB 3.119 71.765 68.868 -0.370 0.000 1.392 50 T HN 0.271 8.302 8.240 -0.349 0.000 0.500 51 S N -0.772 114.815 115.700 -0.188 0.000 2.677 51 S HA 0.350 4.841 4.470 -0.041 -0.045 0.283 51 S C 0.325 174.978 174.600 0.089 0.000 1.159 51 S CA -1.086 57.091 58.200 -0.038 0.000 1.001 51 S CB 2.694 65.900 63.200 0.010 0.000 1.032 51 S HN -0.248 7.988 8.310 -0.122 0.000 0.487 52 K N 5.551 126.080 120.400 0.214 0.000 1.985 52 K HA -0.219 4.242 4.320 0.234 0.000 0.210 52 K C 0.476 177.205 176.600 0.215 0.000 1.047 52 K CA 2.879 59.308 56.287 0.237 0.000 0.932 52 K CB 0.038 32.685 32.500 0.246 0.000 0.716 52 K HN 0.277 8.704 8.250 0.295 0.000 0.439 53 G N -4.151 104.739 108.800 0.151 0.000 4.315 53 G HA2 0.073 4.060 3.960 0.046 0.000 0.190 53 G HA3 0.073 4.095 3.960 0.104 0.000 0.190 53 G C -0.406 174.514 174.900 0.034 0.000 1.222 53 G CA 0.305 45.456 45.100 0.084 0.000 1.019 53 G HN -0.730 7.647 8.290 0.145 0.000 0.362 54 K N -0.985 119.450 120.400 0.058 0.000 2.323 54 K HA -0.004 4.332 4.320 0.027 0.000 0.197 54 K C -0.490 176.154 176.600 0.073 0.000 1.043 54 K CA 0.322 56.639 56.287 0.050 0.000 0.997 54 K CB 0.396 32.926 32.500 0.051 0.000 0.807 54 K HN -0.054 8.245 8.250 0.080 0.000 0.497 55 I N -7.425 113.204 120.570 0.098 0.000 3.457 55 I HA 0.305 4.541 4.170 0.110 0.000 0.307 55 I C -2.351 173.855 176.117 0.148 0.000 1.138 55 I CA -2.771 58.602 61.300 0.121 0.000 0.974 55 I CB 3.171 41.248 38.000 0.128 0.000 1.324 55 I HN -0.822 7.454 8.210 0.109 0.000 0.485 56 A N -2.416 120.505 122.820 0.168 0.000 2.569 56 A HA 0.494 4.952 4.320 0.128 -0.061 0.290 56 A C -2.461 175.274 177.584 0.251 0.000 1.136 56 A CA -1.101 51.024 52.037 0.148 0.000 0.710 56 A CB 3.393 22.433 19.000 0.067 0.000 1.303 56 A HN -0.176 8.072 8.150 0.162 0.000 0.413 57 Y N -6.024 114.320 120.300 0.072 0.000 2.480 57 Y HA 0.469 5.062 4.550 0.072 0.000 0.329 57 Y C -2.629 173.318 175.900 0.078 0.000 1.127 57 Y CA -1.749 56.395 58.100 0.074 0.000 1.037 57 Y CB 2.455 40.961 38.460 0.075 0.000 1.320 57 Y HN 0.951 9.059 8.280 -0.286 0.000 0.446 58 I N -2.626 118.039 120.570 0.157 0.000 2.331 58 I HA 0.459 4.710 4.170 0.004 -0.079 0.292 58 I C -1.034 175.194 176.117 0.184 0.000 0.998 58 I CA -1.064 60.295 61.300 0.098 0.000 1.267 58 I CB 1.579 39.634 38.000 0.091 0.000 1.386 58 I HN 0.268 8.499 8.210 0.208 0.103 0.476 59 K N 5.932 126.423 120.400 0.152 0.000 2.164 59 K HA 0.323 4.783 4.320 0.234 0.000 0.258 59 K C -1.383 175.260 176.600 0.071 0.000 0.951 59 K CA -1.019 55.374 56.287 0.177 0.000 0.844 59 K CB 2.862 35.502 32.500 0.233 0.000 1.099 59 K HN 0.200 8.496 8.250 0.077 0.000 0.435 60 L N -2.062 119.158 121.223 -0.006 0.000 2.465 60 L HA 0.927 5.384 4.340 -0.010 -0.123 0.257 60 L C -1.717 174.993 176.870 -0.268 0.000 0.988 60 L CA -0.958 53.865 54.840 -0.028 0.000 0.827 60 L CB 3.579 45.742 42.059 0.174 0.000 1.397 60 L HN 0.282 8.506 8.230 -0.009 0.000 0.410 61 E N -1.113 118.978 120.200 -0.182 0.000 2.581 61 E HA 0.056 4.273 4.350 -0.222 0.000 0.279 61 E C -1.843 174.711 176.600 -0.076 0.000 1.200 61 E CA 0.817 57.056 56.400 -0.268 0.000 2.107 61 E CB 0.859 30.150 29.700 -0.682 0.000 2.103 61 E HN 0.812 9.151 8.360 -0.035 0.000 1.152 62 D N -0.466 119.885 120.400 -0.083 0.000 2.795 62 D HA 0.110 4.847 4.640 0.021 -0.084 0.206 62 D C -1.264 175.034 176.300 -0.004 0.000 1.278 62 D CA -0.369 53.626 54.000 -0.008 0.000 0.839 62 D CB 2.157 42.963 40.800 0.009 0.000 1.700 62 D HN -0.336 7.944 8.370 -0.150 0.000 0.549 63 K N 3.575 123.984 120.400 0.015 0.000 2.280 63 K HA -0.243 4.087 4.320 0.016 0.000 0.202 63 K C 0.463 177.079 176.600 0.026 0.000 1.047 63 K CA 1.161 57.461 56.287 0.021 0.000 0.942 63 K CB -0.267 32.250 32.500 0.029 0.000 0.739 63 K HN 0.409 8.674 8.250 0.025 0.000 0.457 64 V N -2.539 117.392 119.914 0.027 0.000 2.300 64 V HA -0.126 4.012 4.120 0.029 0.000 0.241 64 V C 0.909 177.023 176.094 0.032 0.000 1.034 64 V CA 1.762 64.079 62.300 0.029 0.000 1.021 64 V CB 0.228 32.068 31.823 0.028 0.000 0.662 64 V HN -0.601 7.923 8.190 0.026 -0.318 0.458 65 S N -5.397 110.323 115.700 0.032 0.000 2.571 65 S HA -0.037 4.464 4.470 0.052 0.000 0.205 65 S C -0.461 174.165 174.600 0.044 0.000 0.865 65 S CA 0.189 58.415 58.200 0.043 0.000 1.315 65 S CB 1.858 65.084 63.200 0.042 0.000 0.952 65 S HN -0.141 8.521 8.310 0.027 -0.335 0.363 66 G N 1.508 110.327 108.800 0.031 0.000 2.550 66 G HA2 -0.349 3.624 3.960 0.022 0.000 0.277 66 G HA3 -0.349 3.617 3.960 0.009 0.000 0.277 66 G C -1.277 173.648 174.900 0.041 0.000 1.190 66 G CA 0.712 45.828 45.100 0.026 0.000 0.971 66 G HN -0.298 8.225 8.290 0.029 -0.215 0.559 67 E N -2.012 118.220 120.200 0.054 0.000 2.515 67 E HA -0.107 4.287 4.350 0.073 0.000 0.289 67 E C 1.410 178.064 176.600 0.090 0.000 1.085 67 E CA -0.562 55.876 56.400 0.063 0.000 2.145 67 E CB -0.447 29.272 29.700 0.031 0.000 2.346 67 E HN -0.211 8.177 8.360 0.046 0.000 1.120 68 L N 0.059 121.312 121.223 0.051 0.000 1.951 68 L HA -0.187 4.181 4.340 0.046 0.000 0.222 68 L C -0.219 176.759 176.870 0.180 0.000 1.078 68 L CA 1.776 56.650 54.840 0.056 0.000 0.778 68 L CB 0.294 42.341 42.059 -0.020 0.000 0.893 68 L HN -0.084 8.157 8.230 0.017 0.000 0.436 69 F N -3.321 116.603 119.950 -0.043 0.000 2.154 69 F HA -0.421 4.104 4.527 -0.004 0.000 0.513 69 F C -1.903 173.880 175.800 -0.028 0.000 1.289 69 F CA 0.120 58.109 58.000 -0.019 0.000 1.641 69 F CB 0.173 39.173 39.000 0.000 0.000 2.760 69 F HN -0.571 7.756 8.300 0.044 0.000 0.706 70 A N 4.547 127.583 122.820 0.360 0.000 2.540 70 A HA 0.272 4.779 4.320 0.311 0.000 0.291 70 A C -3.457 174.270 177.584 0.238 0.000 1.083 70 A CA 0.218 52.412 52.037 0.262 0.000 0.650 70 A CB 3.126 22.166 19.000 0.066 0.000 1.292 70 A HN 0.126 8.304 8.150 0.047 0.000 0.435 71 Q N -3.534 116.387 119.800 0.201 0.000 2.687 71 Q HA 0.236 4.726 4.340 0.189 -0.037 0.295 71 Q C -2.290 173.810 176.000 0.166 0.000 0.920 71 Q CA -0.972 54.954 55.803 0.205 0.000 0.766 71 Q CB 3.305 32.213 28.738 0.282 0.000 1.467 71 Q HN -0.038 8.330 8.270 0.163 0.000 0.415 72 A N -0.844 122.081 122.820 0.175 0.000 2.545 72 A HA 0.438 4.833 4.320 0.125 0.000 0.300 72 A C -2.405 175.277 177.584 0.164 0.000 1.252 72 A CA -2.643 49.481 52.037 0.145 0.000 0.753 72 A CB 0.436 19.513 19.000 0.128 0.000 1.144 72 A HN 0.591 8.751 8.150 0.197 0.108 0.457 73 P HA -0.020 4.565 4.420 0.275 0.000 0.271 73 P C -1.372 176.012 177.300 0.141 0.000 1.216 73 P CA -0.548 62.657 63.100 0.177 0.000 0.776 73 P CB 0.568 32.335 31.700 0.111 0.000 0.881 74 V N -3.129 116.878 119.914 0.155 0.000 2.769 74 V HA 0.437 4.664 4.120 0.102 -0.047 0.312 74 V C -0.402 175.766 176.094 0.122 0.000 1.061 74 V CA -3.294 59.078 62.300 0.120 0.000 0.931 74 V CB 3.839 35.725 31.823 0.106 0.000 1.010 74 V HN 0.642 8.842 8.190 0.204 0.113 0.433 75 E N 3.808 124.073 120.200 0.109 0.000 2.418 75 E HA -0.192 4.220 4.350 0.103 0.000 0.197 75 E C 0.226 176.913 176.600 0.146 0.000 1.026 75 E CA 0.908 57.377 56.400 0.114 0.000 0.862 75 E CB 0.459 30.215 29.700 0.095 0.000 0.799 75 E HN 0.441 8.817 8.360 0.100 0.045 0.518 76 Q N -3.811 116.076 119.800 0.144 0.000 2.470 76 Q HA -0.315 4.101 4.340 0.127 0.000 0.294 76 Q C -1.621 174.482 176.000 0.172 0.000 1.356 76 Q CA 1.316 57.201 55.803 0.136 0.000 0.805 76 Q CB -1.979 26.823 28.738 0.107 0.000 1.157 76 Q HN 0.381 8.670 8.270 0.131 0.060 0.431 77 Y N -0.130 120.199 120.300 0.048 0.000 3.215 77 Y HA 0.273 4.845 4.550 0.038 0.000 0.206 77 Y C -1.948 173.971 175.900 0.031 0.000 1.054 77 Y CA 1.069 59.191 58.100 0.036 0.000 1.550 77 Y CB -0.324 38.151 38.460 0.026 0.000 1.434 77 Y HN 0.165 8.575 8.280 0.216 0.000 0.391 78 P HA 0.061 4.623 4.420 0.236 0.000 0.238 78 P C -1.300 176.064 177.300 0.106 0.000 1.714 78 P CA -0.328 62.890 63.100 0.196 0.000 0.908 78 P CB -2.237 29.530 31.700 0.112 0.000 1.893 79 G N 1.776 110.627 108.800 0.085 0.000 2.346 79 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.275 79 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.275 79 G C -1.520 173.367 174.900 -0.022 0.000 1.190 79 G CA 0.376 45.481 45.100 0.009 0.000 1.015 79 G HN 0.205 8.456 8.290 0.112 0.106 0.441 80 I N 0.319 120.867 120.570 -0.036 0.000 3.169 80 I HA 0.143 4.274 4.170 -0.065 0.000 0.315 80 I C -1.769 174.320 176.117 -0.047 0.000 1.433 80 I CA -1.768 59.507 61.300 -0.041 0.000 0.915 80 I CB 1.272 39.268 38.000 -0.007 0.000 1.292 80 I HN -0.571 7.619 8.210 -0.034 0.000 0.532 81 A N -2.973 119.823 122.820 -0.040 0.000 2.482 81 A HA -0.137 4.173 4.320 -0.016 0.000 0.283 81 A C -2.808 174.718 177.584 -0.097 0.000 1.411 81 A CA 0.401 52.416 52.037 -0.037 0.000 0.725 81 A CB -0.742 18.257 19.000 -0.003 0.000 1.140 81 A HN 0.067 8.198 8.150 -0.033 0.000 0.375 82 V N -2.284 117.568 119.914 -0.103 0.000 2.711 82 V HA 0.304 4.315 4.120 -0.182 0.000 0.304 82 V C -1.106 174.922 176.094 -0.110 0.000 1.097 82 V CA -1.015 61.203 62.300 -0.137 0.000 0.906 82 V CB 2.430 34.167 31.823 -0.143 0.000 1.015 82 V HN -0.245 7.900 8.190 -0.075 0.000 0.427 83 E N 5.337 125.462 120.200 -0.125 0.000 2.442 83 E HA 0.441 4.753 4.350 -0.064 0.000 0.278 83 E C -1.845 174.701 176.600 -0.089 0.000 1.082 83 E CA -1.422 54.929 56.400 -0.081 0.000 0.861 83 E CB 4.539 34.215 29.700 -0.040 0.000 1.462 83 E HN 0.050 8.305 8.360 -0.174 0.000 0.458 84 T N -3.327 111.202 114.554 -0.043 0.000 2.598 84 T HA 0.155 4.416 4.350 -0.148 0.000 0.254 84 T C -0.814 173.896 174.700 0.018 0.000 0.889 84 T CA -1.880 60.184 62.100 -0.059 0.000 1.091 84 T CB 1.869 70.721 68.868 -0.027 0.000 1.437 84 T HN 0.056 8.288 8.240 -0.012 0.000 0.542 85 V N -0.685 119.242 119.914 0.021 0.000 2.403 85 V HA 0.227 4.477 4.120 0.216 0.000 0.265 85 V C 1.376 177.536 176.094 0.110 0.000 1.034 85 V CA -0.694 61.683 62.300 0.128 0.000 1.036 85 V CB -1.671 30.246 31.823 0.157 0.000 1.032 85 V HN 0.233 8.408 8.190 -0.024 0.000 0.478 86 T N 4.729 119.359 114.554 0.125 0.000 2.788 86 T HA -0.276 4.117 4.350 0.073 0.000 0.268 86 T C 0.628 175.371 174.700 0.071 0.000 1.044 86 T CA 2.709 64.862 62.100 0.088 0.000 1.139 86 T CB 0.020 68.940 68.868 0.087 0.000 0.867 86 T HN 0.328 8.669 8.240 0.169 0.000 0.454 87 D N -0.942 119.507 120.400 0.081 0.000 2.349 87 D HA 0.175 4.846 4.640 0.052 0.000 0.214 87 D C -1.767 174.576 176.300 0.071 0.000 1.063 87 D CA -0.750 53.289 54.000 0.065 0.000 0.847 87 D CB 0.593 41.428 40.800 0.059 0.000 0.933 87 D HN -0.024 8.393 8.370 0.102 0.014 0.513 88 S N -2.513 113.239 115.700 0.087 0.000 2.935 88 S HA -0.306 4.220 4.470 0.095 0.000 0.851 88 S C -1.165 173.500 174.600 0.108 0.000 0.902 88 S CA 1.437 59.690 58.200 0.089 0.000 1.428 88 S CB -0.638 62.600 63.200 0.064 0.000 1.024 88 S HN -0.377 7.786 8.310 0.095 0.204 0.334 89 S N 6.019 121.807 115.700 0.146 0.000 4.238 89 S HA 0.099 4.638 4.470 0.115 0.000 0.167 89 S C -0.358 174.343 174.600 0.168 0.000 0.921 89 S CA 0.418 58.714 58.200 0.160 0.000 1.128 89 S CB 1.191 64.523 63.200 0.221 0.000 1.636 89 S HN 0.160 8.564 8.310 0.157 0.000 0.753 90 R N -1.381 119.269 120.500 0.250 0.000 2.557 90 R HA 0.096 4.558 4.340 0.205 0.000 0.114 90 R C -2.410 174.109 176.300 0.364 0.000 0.607 90 R CA 0.174 56.418 56.100 0.241 0.000 0.814 90 R CB 0.434 30.834 30.300 0.166 0.000 1.003 90 R HN 0.068 8.549 8.270 0.352 0.000 0.619 91 Y N -3.952 116.460 120.300 0.186 0.000 2.930 91 Y HA 0.172 4.888 4.550 0.276 0.000 0.336 91 Y C -3.562 172.520 175.900 0.302 0.000 1.416 91 Y CA -0.870 57.344 58.100 0.191 0.000 1.091 91 Y CB 0.908 39.382 38.460 0.024 0.000 1.631 91 Y HN -0.857 7.632 8.280 0.349 0.000 0.436 92 F N -5.222 114.313 119.950 -0.692 0.000 2.686 92 F HA 0.772 4.772 4.527 -0.878 0.000 0.311 92 F C -2.304 173.191 175.800 -0.508 0.000 1.128 92 F CA -1.776 55.812 58.000 -0.686 0.000 0.946 92 F CB 3.023 41.887 39.000 -0.227 0.000 1.336 92 F HN -0.402 7.488 8.300 -0.685 0.000 0.457 93 V N -6.265 113.491 119.914 -0.264 0.000 2.914 93 V HA 0.428 4.465 4.120 -0.264 -0.075 0.314 93 V C -2.171 173.753 176.094 -0.284 0.000 1.084 93 V CA -1.400 60.701 62.300 -0.331 0.000 0.963 93 V CB 3.671 35.142 31.823 -0.587 0.000 1.025 93 V HN 0.150 8.228 8.190 -0.187 0.000 0.432 94 I N 1.451 121.799 120.570 -0.369 0.000 2.802 94 I HA 0.474 4.494 4.170 -0.249 0.000 0.298 94 I C -2.714 173.190 176.117 -0.355 0.000 1.176 94 I CA -2.011 59.130 61.300 -0.264 0.000 1.025 94 I CB 4.276 42.236 38.000 -0.066 0.000 1.243 94 I HN 0.813 8.749 8.210 -0.458 0.000 0.424 95 R N 4.573 124.923 120.500 -0.249 0.000 2.831 95 R HA 0.790 5.115 4.340 -0.150 -0.076 0.266 95 R C -1.434 174.821 176.300 -0.075 0.000 1.051 95 R CA -1.742 54.260 56.100 -0.163 0.000 0.943 95 R CB 3.817 34.038 30.300 -0.131 0.000 1.228 95 R HN 0.328 8.477 8.270 -0.203 0.000 0.467 96 I N -3.343 117.215 120.570 -0.020 0.000 3.191 96 I HA 0.419 4.577 4.170 -0.020 0.000 0.313 96 I C -1.835 174.299 176.117 0.028 0.000 1.193 96 I CA -1.524 59.776 61.300 0.001 0.000 0.968 96 I CB 4.488 42.498 38.000 0.018 0.000 1.262 96 I HN -0.178 8.033 8.210 0.001 0.000 0.456 97 Q N -0.028 119.795 119.800 0.038 0.000 2.462 97 Q HA 0.630 5.227 4.340 0.049 -0.227 0.285 97 Q C -2.127 173.910 176.000 0.060 0.000 1.035 97 Q CA -1.379 54.453 55.803 0.048 0.000 0.799 97 Q CB 4.498 33.262 28.738 0.044 0.000 1.452 97 Q HN 0.090 8.382 8.270 0.036 0.000 0.404 98 D N 1.294 121.727 120.400 0.055 0.000 2.966 98 D HA 0.223 4.905 4.640 0.070 0.000 0.222 98 D C -0.512 175.809 176.300 0.035 0.000 1.292 98 D CA 0.413 54.448 54.000 0.057 0.000 0.907 98 D CB 3.158 43.996 40.800 0.064 0.000 1.621 98 D HN 0.369 8.767 8.370 0.047 0.000 0.557 99 G N 5.111 113.924 108.800 0.021 0.000 2.234 99 G HA2 -0.334 3.611 3.960 -0.025 0.000 0.260 99 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 99 G C -0.455 174.429 174.900 -0.027 0.000 0.987 99 G CA 0.963 46.058 45.100 -0.009 0.000 0.625 99 G HN 0.551 8.861 8.290 0.033 0.000 0.532 100 T N -3.167 111.381 114.554 -0.009 0.000 4.378 100 T HA -0.398 4.311 4.350 0.005 -0.356 0.339 100 T C -0.069 174.630 174.700 -0.002 0.000 0.756 100 T CA 0.516 62.609 62.100 -0.011 0.000 1.987 100 T CB -1.856 66.985 68.868 -0.045 0.000 1.887 100 T HN -0.090 8.052 8.240 0.012 0.105 0.945 101 G N -0.387 108.419 108.800 0.010 0.000 4.195 101 G HA2 -0.078 3.890 3.960 0.012 0.000 0.150 101 G HA3 -0.078 3.887 3.960 0.009 0.000 0.150 101 G C -1.570 173.343 174.900 0.023 0.000 1.058 101 G CA 0.784 45.892 45.100 0.013 0.000 0.859 101 G HN -0.094 8.206 8.290 0.017 0.000 0.547 102 R N 3.392 123.909 120.500 0.028 0.000 2.265 102 R HA 0.390 4.752 4.340 0.037 0.000 0.328 102 R C -2.119 174.208 176.300 0.046 0.000 0.969 102 R CA -1.960 54.162 56.100 0.037 0.000 0.832 102 R CB 0.647 30.969 30.300 0.038 0.000 1.139 102 R HN -0.568 7.718 8.270 0.026 0.000 0.457 103 S N 4.791 120.522 115.700 0.052 0.000 2.548 103 S HA 0.523 5.151 4.470 0.058 -0.123 0.276 103 S C -1.713 172.934 174.600 0.080 0.000 1.129 103 S CA -1.027 57.209 58.200 0.060 0.000 0.931 103 S CB 3.157 66.390 63.200 0.055 0.000 1.068 103 S HN 0.325 8.666 8.310 0.051 0.000 0.480 104 A N 4.323 127.194 122.820 0.086 0.000 2.330 104 A HA 0.442 4.841 4.320 0.131 0.000 0.327 104 A C -2.286 175.378 177.584 0.133 0.000 1.155 104 A CA -1.282 50.825 52.037 0.117 0.000 0.803 104 A CB 2.809 21.875 19.000 0.111 0.000 1.208 104 A HN 0.055 8.247 8.150 0.071 0.000 0.477 105 F N 4.756 124.716 119.950 0.015 0.000 2.427 105 F HA 0.255 4.755 4.527 -0.046 0.000 0.346 105 F C -2.110 173.699 175.800 0.014 0.000 1.120 105 F CA -1.262 56.721 58.000 -0.028 0.000 1.033 105 F CB 2.225 41.174 39.000 -0.086 0.000 1.126 105 F HN 0.265 8.731 8.300 0.277 0.000 0.462 106 I N -0.283 120.059 120.570 -0.380 0.000 3.006 106 I HA 0.627 4.960 4.170 0.171 -0.061 0.306 106 I C -2.438 173.488 176.117 -0.320 0.000 1.250 106 I CA -1.814 59.419 61.300 -0.112 0.000 0.996 106 I CB 4.311 42.335 38.000 0.040 0.000 1.261 106 I HN -0.018 7.735 8.210 -0.762 0.000 0.442 107 G N -0.280 108.542 108.800 0.038 0.000 2.400 107 G HA2 0.751 4.649 3.960 -0.103 0.000 0.333 107 G HA3 0.751 4.923 3.960 0.353 0.000 0.333 107 G C -1.628 173.369 174.900 0.161 0.000 1.143 107 G CA -1.792 43.391 45.100 0.137 0.000 0.914 107 G HN -0.210 8.108 8.290 0.225 0.106 0.480 108 I N 1.674 122.158 120.570 -0.144 0.000 2.533 108 I HA 0.783 4.994 4.170 -0.265 -0.200 0.290 108 I C -1.182 174.159 176.117 -1.293 0.000 1.056 108 I CA -2.650 58.376 61.300 -0.456 0.000 1.057 108 I CB 2.615 40.513 38.000 -0.170 0.000 1.240 108 I HN 0.776 8.707 8.210 -0.269 0.117 0.423 109 G N 3.804 112.272 108.800 -0.553 0.000 2.548 109 G HA2 0.259 3.946 3.960 -0.455 0.000 0.301 109 G HA3 0.259 4.196 3.960 -0.038 0.000 0.301 109 G C -3.011 172.019 174.900 0.218 0.000 1.349 109 G CA 0.166 45.108 45.100 -0.263 0.000 0.792 109 G HN 0.025 8.138 8.290 -0.295 0.000 0.481 110 F N -2.992 116.989 119.950 0.052 0.000 2.711 110 F HA 0.337 4.833 4.527 -0.051 0.000 0.313 110 F C -0.101 175.734 175.800 0.059 0.000 1.141 110 F CA -0.767 57.246 58.000 0.021 0.000 0.941 110 F CB 3.969 42.991 39.000 0.037 0.000 1.349 110 F HN 0.291 8.821 8.300 0.382 0.000 0.464 111 T N 1.145 115.645 114.554 -0.091 0.000 3.077 111 T HA -0.125 4.209 4.350 -0.026 0.000 0.269 111 T C -0.727 174.029 174.700 0.093 0.000 1.146 111 T CA 1.476 63.555 62.100 -0.036 0.000 1.091 111 T CB -0.014 68.774 68.868 -0.133 0.000 0.892 111 T HN 0.119 8.054 8.240 -0.508 0.000 0.533 112 D N -1.574 118.952 120.400 0.210 0.000 2.661 112 D HA 0.117 4.846 4.640 0.149 0.000 0.228 112 D C -0.334 176.113 176.300 0.246 0.000 1.210 112 D CA -0.872 53.246 54.000 0.197 0.000 0.826 112 D CB 2.265 43.169 40.800 0.174 0.000 1.542 112 D HN -0.704 7.775 8.370 0.323 0.085 0.447 113 R N 1.078 121.693 120.500 0.191 0.000 2.093 113 R HA -0.169 4.331 4.340 0.267 0.000 0.224 113 R C 2.148 178.557 176.300 0.182 0.000 1.101 113 R CA 2.586 58.806 56.100 0.199 0.000 0.979 113 R CB 0.047 30.430 30.300 0.140 0.000 0.877 113 R HN 0.472 8.831 8.270 0.148 0.000 0.441 114 G N -0.510 108.367 108.800 0.129 0.000 2.491 114 G HA2 -0.289 3.696 3.960 0.042 0.000 0.218 114 G HA3 -0.289 3.717 3.960 0.076 0.000 0.218 114 G C 1.166 176.175 174.900 0.183 0.000 1.180 114 G CA 2.092 47.256 45.100 0.106 0.000 0.774 114 G HN 0.185 8.543 8.290 0.113 0.000 0.562 115 D N 2.387 122.887 120.400 0.167 0.000 2.097 115 D HA -0.179 4.653 4.640 0.106 -0.129 0.197 115 D C 2.386 178.739 176.300 0.089 0.000 0.984 115 D CA 2.784 56.851 54.000 0.111 0.000 0.826 115 D CB -0.410 40.444 40.800 0.089 0.000 0.973 115 D HN -0.027 8.447 8.370 0.175 0.000 0.460 116 A N -1.174 121.736 122.820 0.150 0.000 2.084 116 A HA -0.289 4.078 4.320 0.079 0.000 0.221 116 A C 1.598 179.290 177.584 0.180 0.000 1.161 116 A CA 2.649 54.813 52.037 0.213 0.000 0.653 116 A CB -0.736 18.553 19.000 0.483 0.000 0.802 116 A HN -0.667 7.615 8.150 0.219 0.000 0.457 117 F N -0.725 119.235 119.950 0.016 0.000 2.118 117 F HA -0.340 4.103 4.527 -0.140 0.000 0.293 117 F C 0.669 176.439 175.800 -0.050 0.000 1.102 117 F CA 3.274 61.239 58.000 -0.058 0.000 1.247 117 F CB 0.624 39.597 39.000 -0.044 0.000 1.017 117 F HN -0.300 8.030 8.300 0.315 0.159 0.475 118 D N 0.006 120.437 120.400 0.052 0.000 2.133 118 D HA -0.493 3.996 4.640 -0.252 0.000 0.195 118 D C 2.451 178.652 176.300 -0.166 0.000 0.997 118 D CA 3.968 57.915 54.000 -0.088 0.000 0.840 118 D CB -0.220 40.631 40.800 0.085 0.000 0.947 118 D HN -0.592 7.980 8.370 0.336 0.000 0.452 119 F N 0.544 120.370 119.950 -0.207 0.000 2.051 119 F HA -0.481 3.958 4.527 -0.148 0.000 0.296 119 F C 1.019 176.678 175.800 -0.235 0.000 1.122 119 F CA 3.420 61.307 58.000 -0.188 0.000 1.201 119 F CB 0.011 38.909 39.000 -0.170 0.000 0.978 119 F HN -0.420 7.952 8.300 0.132 0.008 0.472 120 N N -0.532 117.820 118.700 -0.581 0.000 2.025 120 N HA -0.321 3.744 4.740 -1.125 0.000 0.194 120 N C 2.370 177.480 175.510 -0.667 0.000 1.044 120 N CA 3.184 55.775 53.050 -0.764 0.000 0.851 120 N CB -0.136 38.030 38.487 -0.536 0.000 1.036 120 N HN -0.755 7.632 8.380 0.013 0.000 0.422 121 V N -3.155 116.342 119.914 -0.695 0.000 2.688 121 V HA -0.325 3.472 4.120 -0.539 0.000 0.256 121 V C 1.819 177.608 176.094 -0.508 0.000 1.084 121 V CA 3.383 65.298 62.300 -0.641 0.000 1.103 121 V CB -1.565 29.714 31.823 -0.907 0.000 0.688 121 V HN 0.217 7.928 8.190 -0.797 0.000 0.480 122 S N 1.226 116.630 115.700 -0.493 0.000 2.345 122 S HA -0.256 3.944 4.470 -0.451 0.000 0.220 122 S C 2.086 176.317 174.600 -0.615 0.000 1.031 122 S CA 3.749 61.678 58.200 -0.451 0.000 0.996 122 S CB -0.221 62.837 63.200 -0.236 0.000 0.882 122 S HN -0.590 7.257 8.310 -0.516 0.154 0.445 123 L N -1.302 119.657 121.223 -0.440 0.000 2.079 123 L HA -0.171 4.253 4.340 0.139 0.000 0.210 123 L C 2.025 178.756 176.870 -0.232 0.000 1.081 123 L CA 2.687 57.390 54.840 -0.229 0.000 0.752 123 L CB -1.091 40.764 42.059 -0.340 0.000 0.896 123 L HN -0.625 7.274 8.230 -0.551 0.000 0.433 124 Q N -1.389 118.212 119.800 -0.331 0.000 2.016 124 Q HA -0.439 3.813 4.340 -0.147 0.000 0.200 124 Q C 2.026 177.912 176.000 -0.189 0.000 0.978 124 Q CA 3.411 59.079 55.803 -0.225 0.000 0.833 124 Q CB -0.298 28.285 28.738 -0.259 0.000 0.895 124 Q HN -0.611 7.397 8.270 -0.412 0.015 0.427 125 D N -0.836 119.363 120.400 -0.335 0.000 2.170 125 D HA -0.367 4.183 4.640 -0.150 0.000 0.193 125 D C 1.910 178.111 176.300 -0.166 0.000 1.004 125 D CA 3.438 57.270 54.000 -0.280 0.000 0.860 125 D CB 0.089 40.658 40.800 -0.384 0.000 0.931 125 D HN -0.467 7.656 8.370 -0.412 0.000 0.448 126 H N -2.146 116.928 119.070 0.007 0.000 2.403 126 H HA -0.171 4.419 4.556 0.057 0.000 0.298 126 H C 2.400 177.751 175.328 0.037 0.000 1.059 126 H CA 2.364 58.433 56.048 0.036 0.000 1.363 126 H CB 0.176 29.945 29.762 0.012 0.000 1.410 126 H HN -0.806 7.020 8.280 -0.734 0.013 0.528 127 F N 0.283 120.206 119.950 -0.045 0.000 1.992 127 F HA -0.200 4.259 4.527 -0.113 0.000 0.292 127 F C -0.055 175.553 175.800 -0.319 0.000 1.192 127 F CA 1.727 59.637 58.000 -0.150 0.000 1.157 127 F CB 1.006 39.903 39.000 -0.171 0.000 0.981 127 F HN -0.831 7.484 8.300 0.179 0.092 0.483 128 K N -1.538 118.832 120.400 -0.050 0.000 2.154 128 K HA 0.003 3.856 4.320 -0.778 0.000 0.264 128 K C -0.973 175.483 176.600 -0.240 0.000 1.008 128 K CA -0.701 55.384 56.287 -0.337 0.000 0.937 128 K CB 0.722 33.166 32.500 -0.093 0.000 1.002 128 K HN -0.496 7.888 8.250 0.223 0.000 0.469 129 W N 1.480 122.754 121.300 -0.044 0.000 2.331 129 W HA 0.116 4.862 4.660 -0.045 -0.113 0.306 129 W C -0.738 175.760 176.519 -0.036 0.000 1.162 129 W CA -1.291 56.027 57.345 -0.044 0.000 1.232 129 W CB -0.874 28.555 29.460 -0.051 0.000 1.235 129 W HN 0.054 7.876 8.180 -0.597 0.000 0.479 130 V N 3.486 123.494 119.914 0.157 0.000 4.060 130 V HA -0.125 4.048 4.120 0.088 0.000 0.170 130 V C 0.712 176.838 176.094 0.054 0.000 1.358 130 V CA 0.359 62.706 62.300 0.079 0.000 1.213 130 V CB 0.877 32.717 31.823 0.027 0.000 1.269 130 V HN 0.008 8.292 8.190 0.158 0.000 0.591 131 K N 0.333 120.753 120.400 0.034 0.000 2.211 131 K HA -0.074 4.256 4.320 0.018 0.000 0.201 131 K C -0.298 176.317 176.600 0.024 0.000 1.052 131 K CA 1.137 57.435 56.287 0.018 0.000 0.973 131 K CB 0.610 33.108 32.500 -0.003 0.000 0.766 131 K HN 0.068 8.334 8.250 0.025 0.000 0.466 132 Q N -3.924 115.901 119.800 0.042 0.000 2.832 132 Q HA 0.130 4.481 4.340 0.018 0.000 0.331 132 Q C -1.759 174.285 176.000 0.073 0.000 0.833 132 Q CA -0.714 55.112 55.803 0.038 0.000 0.794 132 Q CB 3.414 32.170 28.738 0.029 0.000 1.387 132 Q HN -0.472 7.834 8.270 0.059 0.000 0.508 133 E N 0.000 120.220 120.200 0.033 0.000 2.725 133 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 133 E CA 0.000 56.406 56.400 0.011 0.000 0.976 133 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 133 E HN 0.000 8.368 8.360 0.013 0.000 0.440