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 1b1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHAFTNA GFNVVNIGVL SPQEVFIKAA DATA SEQUENCE IETKADAILL SSLYGQGEID CKGLRQKCDE AGLEGILLYV GGNIVVGKQH DATA SEQUENCE WPDVEKRFKD MGYDRVYAPG TPPEVGIADL KKDLNIE 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 1.973 122.181 120.200 0.014 0.000 2.423 2 E HA 0.256 4.615 4.350 0.014 0.000 0.280 2 E C -0.731 175.893 176.600 0.040 0.000 1.030 2 E CA -0.596 55.816 56.400 0.020 0.000 0.812 2 E CB 1.217 30.927 29.700 0.016 0.000 1.313 2 E HN 0.261 8.632 8.360 0.017 0.000 0.456 3 K N 0.266 120.701 120.400 0.058 0.000 2.525 3 K HA 0.069 4.466 4.320 0.128 0.000 0.262 3 K C -0.353 176.331 176.600 0.141 0.000 1.049 3 K CA -0.236 56.127 56.287 0.126 0.000 0.961 3 K CB 0.375 32.953 32.500 0.128 0.000 1.258 3 K HN 0.226 8.502 8.250 0.043 0.000 0.501 4 K N -1.643 118.909 120.400 0.255 0.000 2.273 4 K HA -0.086 4.233 4.320 -0.002 0.000 0.240 4 K C -0.253 176.364 176.600 0.028 0.000 1.056 4 K CA 0.794 57.102 56.287 0.036 0.000 0.910 4 K CB 0.815 33.145 32.500 -0.283 0.000 1.196 4 K HN 0.022 8.609 8.250 0.562 0.000 0.509 5 T N -0.728 113.787 114.554 -0.065 0.000 3.262 5 T HA 0.354 4.855 4.350 -0.010 -0.157 0.336 5 T C -1.480 173.169 174.700 -0.086 0.000 0.911 5 T CA -0.038 62.037 62.100 -0.042 0.000 1.154 5 T CB 0.010 68.863 68.868 -0.024 0.000 1.007 5 T HN -0.142 8.090 8.240 -0.138 -0.075 0.488 6 I N 0.714 121.231 120.570 -0.089 0.000 2.846 6 I HA 0.584 4.875 4.170 -0.110 -0.187 0.307 6 I C -2.969 173.136 176.117 -0.020 0.000 1.053 6 I CA -2.417 58.825 61.300 -0.096 0.000 1.050 6 I CB 3.592 41.483 38.000 -0.181 0.000 1.239 6 I HN -0.339 7.840 8.210 -0.052 0.000 0.439 7 V N -0.154 119.765 119.914 0.007 0.000 3.206 7 V HA 0.726 5.033 4.120 0.083 -0.138 0.305 7 V C -1.900 174.250 176.094 0.093 0.000 1.257 7 V CA -1.629 60.708 62.300 0.061 0.000 1.057 7 V CB 5.202 37.055 31.823 0.050 0.000 1.075 7 V HN 0.170 8.223 8.190 -0.027 0.121 0.443 8 L N -2.528 118.776 121.223 0.134 0.000 2.482 8 L HA 0.607 5.115 4.340 0.099 -0.109 0.269 8 L C -1.688 175.262 176.870 0.134 0.000 0.967 8 L CA -1.348 53.571 54.840 0.132 0.000 0.851 8 L CB 2.273 44.429 42.059 0.162 0.000 1.242 8 L HN 0.017 8.331 8.230 0.139 0.000 0.404 9 G N 0.989 109.861 108.800 0.119 0.000 2.557 9 G HA2 0.345 4.575 3.960 0.253 0.000 0.292 9 G HA3 0.345 4.407 3.960 0.170 0.000 0.292 9 G C -0.395 174.602 174.900 0.162 0.000 1.237 9 G CA -1.088 44.126 45.100 0.189 0.000 0.978 9 G HN 0.006 8.294 8.290 0.080 0.050 0.498 10 V N -2.742 117.312 119.914 0.233 0.000 0.685 10 V HA -0.494 3.802 4.120 0.188 -0.063 0.092 10 V C -1.406 174.748 176.094 0.100 0.000 0.864 10 V CA 3.364 65.758 62.300 0.156 0.000 3.115 10 V CB -0.354 31.533 31.823 0.106 0.000 0.240 10 V HN -0.329 8.100 8.190 0.398 0.000 0.180 11 I N -7.557 113.053 120.570 0.067 0.000 2.599 11 I HA 0.353 4.562 4.170 0.065 0.000 0.285 11 I C -1.394 174.747 176.117 0.039 0.000 1.168 11 I CA -1.306 60.025 61.300 0.053 0.000 1.060 11 I CB 1.688 39.710 38.000 0.037 0.000 1.249 11 I HN -0.485 7.757 8.210 0.054 0.000 0.442 12 G N 6.763 115.596 108.800 0.055 0.000 2.992 12 G HA2 0.113 4.081 3.960 0.013 0.000 0.195 12 G HA3 0.113 4.102 3.960 0.048 0.000 0.195 12 G C -0.929 173.991 174.900 0.033 0.000 2.032 12 G CA -0.438 44.683 45.100 0.036 0.000 0.831 12 G HN -0.160 8.175 8.290 0.075 0.000 0.647 13 S N -0.120 115.615 115.700 0.058 0.000 2.567 13 S HA 0.146 4.653 4.470 0.061 0.000 0.270 13 S C -1.855 172.825 174.600 0.134 0.000 1.152 13 S CA -0.528 57.713 58.200 0.068 0.000 0.835 13 S CB 1.939 65.158 63.200 0.031 0.000 1.115 13 S HN -0.178 8.184 8.310 0.087 0.000 0.459 14 D N 1.562 122.036 120.400 0.124 0.000 2.375 14 D HA 0.408 5.166 4.640 0.197 0.000 0.241 14 D C -1.002 175.386 176.300 0.146 0.000 1.361 14 D CA 0.141 54.231 54.000 0.150 0.000 0.995 14 D CB 2.680 43.545 40.800 0.109 0.000 1.312 14 D HN 0.227 8.655 8.370 0.097 0.000 0.576 15 C N 3.158 122.548 119.300 0.150 0.000 2.305 15 C HA 0.263 4.851 4.460 0.100 -0.069 0.378 15 C C -0.585 174.494 174.990 0.149 0.000 1.047 15 C CA -0.322 58.768 59.018 0.121 0.000 1.385 15 C CB -1.623 26.174 27.740 0.096 0.000 1.825 15 C HN 0.487 8.820 8.230 0.171 0.000 0.508 16 H N 7.821 126.915 119.070 0.040 0.000 2.089 16 H HA 0.065 4.638 4.556 0.027 0.000 0.206 16 H C -0.691 174.651 175.328 0.024 0.000 0.872 16 H CA 0.702 56.767 56.048 0.030 0.000 0.979 16 H CB 1.757 31.536 29.762 0.029 0.000 1.266 16 H HN 0.054 8.419 8.280 0.181 0.024 0.389 17 A N -0.968 121.922 122.820 0.117 0.000 2.843 17 A HA 0.162 4.471 4.320 -0.019 0.000 0.248 17 A C -1.215 176.406 177.584 0.062 0.000 0.904 17 A CA 0.425 52.495 52.037 0.055 0.000 1.091 17 A CB 0.947 20.019 19.000 0.119 0.000 1.208 17 A HN 0.076 8.351 8.150 0.209 0.000 0.476 18 V N -2.331 117.617 119.914 0.057 0.000 3.261 18 V HA 0.045 4.190 4.120 0.042 0.000 0.212 18 V C -0.430 175.685 176.094 0.036 0.000 1.381 18 V CA 0.343 62.673 62.300 0.050 0.000 1.322 18 V CB 1.080 32.941 31.823 0.064 0.000 1.188 18 V HN -0.117 8.048 8.190 0.056 0.059 0.520 19 G N 1.516 110.339 108.800 0.039 0.000 3.273 19 G HA2 -0.347 3.631 3.960 0.031 0.000 0.325 19 G HA3 -0.347 3.625 3.960 0.020 0.000 0.325 19 G C -1.665 173.254 174.900 0.032 0.000 0.960 19 G CA 0.347 45.465 45.100 0.029 0.000 0.808 19 G HN 0.004 8.326 8.290 0.052 0.000 0.387 20 N N 3.839 122.563 118.700 0.039 0.000 3.418 20 N HA 0.176 4.931 4.740 0.025 0.000 0.316 20 N C -1.505 174.026 175.510 0.035 0.000 1.601 20 N CA -0.782 52.288 53.050 0.032 0.000 0.805 20 N CB 1.897 40.402 38.487 0.031 0.000 1.873 20 N HN -0.287 8.121 8.380 0.047 0.000 0.615 21 K N 0.276 120.691 120.400 0.025 0.000 2.530 21 K HA 0.479 4.903 4.320 0.043 -0.078 0.230 21 K C -1.314 175.293 176.600 0.012 0.000 1.002 21 K CA -0.684 55.620 56.287 0.028 0.000 1.014 21 K CB -1.167 31.346 32.500 0.021 0.000 1.286 21 K HN 0.371 8.630 8.250 0.015 0.000 0.480 22 I N -5.188 115.410 120.570 0.047 0.000 4.676 22 I HA 0.278 4.401 4.170 -0.080 0.000 0.306 22 I C -0.532 175.709 176.117 0.208 0.000 1.178 22 I CA -0.051 61.265 61.300 0.027 0.000 1.335 22 I CB 2.175 40.157 38.000 -0.030 0.000 1.541 22 I HN 0.041 8.297 8.210 0.078 0.000 0.469 23 L N 0.593 121.941 121.223 0.208 0.000 2.589 23 L HA 0.199 4.684 4.340 0.242 0.000 0.244 23 L C -0.877 176.067 176.870 0.122 0.000 1.159 23 L CA -0.303 54.653 54.840 0.194 0.000 1.074 23 L CB -1.147 41.007 42.059 0.157 0.000 1.391 23 L HN -0.300 8.026 8.230 0.158 0.000 0.423 24 D N 1.671 122.151 120.400 0.133 0.000 2.269 24 D HA -0.038 4.658 4.640 0.094 0.000 0.220 24 D C 0.229 176.625 176.300 0.161 0.000 0.962 24 D CA 2.272 56.344 54.000 0.121 0.000 0.884 24 D CB 0.850 41.717 40.800 0.112 0.000 1.023 24 D HN 0.264 8.683 8.370 0.161 0.048 0.484 25 H N -3.975 115.133 119.070 0.063 0.000 2.612 25 H HA 0.065 4.636 4.556 0.025 0.000 0.193 25 H C -2.014 173.344 175.328 0.050 0.000 0.875 25 H CA 0.564 56.638 56.048 0.043 0.000 0.923 25 H CB 3.053 32.838 29.762 0.039 0.000 1.170 25 H HN -0.230 8.178 8.280 0.213 0.000 0.459 26 A N -3.784 119.149 122.820 0.189 0.000 2.485 26 A HA 0.265 4.682 4.320 0.021 -0.085 0.292 26 A C -2.121 175.677 177.584 0.357 0.000 1.147 26 A CA -0.705 51.454 52.037 0.204 0.000 0.750 26 A CB 2.855 22.063 19.000 0.346 0.000 1.331 26 A HN -0.616 7.908 8.150 0.269 -0.212 0.419 27 F N -2.899 117.203 119.950 0.254 0.000 2.061 27 F HA -0.213 4.467 4.527 0.255 0.000 0.637 27 F C -2.103 173.867 175.800 0.284 0.000 0.497 27 F CA 2.171 60.315 58.000 0.240 0.000 1.805 27 F CB -0.230 38.840 39.000 0.116 0.000 2.606 27 F HN 0.529 9.122 8.300 0.489 0.000 0.254 28 T N -5.889 108.616 114.554 -0.081 0.000 3.270 28 T HA 0.071 4.313 4.350 -0.181 0.000 0.279 28 T C -0.409 174.186 174.700 -0.176 0.000 0.857 28 T CA 0.574 62.527 62.100 -0.245 0.000 0.849 28 T CB 1.650 70.224 68.868 -0.491 0.000 1.241 28 T HN -0.221 8.015 8.240 0.091 0.058 0.663 29 N N 1.904 120.543 118.700 -0.103 0.000 2.521 29 N HA -0.079 4.590 4.740 -0.117 0.000 0.188 29 N C 0.036 175.398 175.510 -0.248 0.000 1.146 29 N CA 0.150 53.124 53.050 -0.127 0.000 0.893 29 N CB -0.687 37.768 38.487 -0.052 0.000 0.975 29 N HN 0.038 8.414 8.380 -0.006 0.000 0.451 30 A N -2.936 119.680 122.820 -0.341 0.000 1.887 30 A HA 0.106 4.148 4.320 -0.462 0.000 0.210 30 A C 0.139 177.387 177.584 -0.560 0.000 1.221 30 A CA 0.920 52.624 52.037 -0.556 0.000 0.635 30 A CB 1.032 19.454 19.000 -0.963 0.000 0.881 30 A HN -0.508 7.434 8.150 -0.309 0.022 0.456 31 G N -4.426 104.027 108.800 -0.578 0.000 2.174 31 G HA2 -0.177 3.634 3.960 -0.248 0.000 0.140 31 G HA3 -0.177 3.594 3.960 -0.314 0.000 0.140 31 G C -0.675 174.056 174.900 -0.282 0.000 1.031 31 G CA -0.398 44.483 45.100 -0.364 0.000 0.728 31 G HN -0.323 7.547 8.290 -0.582 0.071 0.496 32 F N -2.106 117.788 119.950 -0.093 0.000 2.532 32 F HA -0.238 4.252 4.527 -0.061 0.000 0.323 32 F C 0.170 175.909 175.800 -0.101 0.000 1.234 32 F CA -1.613 56.337 58.000 -0.084 0.000 1.323 32 F CB 0.486 39.438 39.000 -0.080 0.000 1.183 32 F HN -0.592 7.246 8.300 -0.770 0.000 0.589 33 N N 2.238 121.027 118.700 0.149 0.000 2.968 33 N HA 0.006 4.754 4.740 0.013 0.000 0.271 33 N C -1.691 173.828 175.510 0.016 0.000 1.174 33 N CA -0.325 52.751 53.050 0.043 0.000 1.096 33 N CB -0.960 37.547 38.487 0.033 0.000 1.403 33 N HN 0.050 8.556 8.380 0.209 0.000 0.522 34 V N 5.144 125.043 119.914 -0.024 0.000 2.427 34 V HA 0.737 5.144 4.120 -0.027 -0.303 0.286 34 V C 0.030 176.094 176.094 -0.050 0.000 1.034 34 V CA -1.052 61.209 62.300 -0.064 0.000 0.893 34 V CB 1.304 32.999 31.823 -0.213 0.000 0.982 34 V HN -0.423 7.704 8.190 -0.038 0.040 0.452 35 V N 6.987 126.897 119.914 -0.006 0.000 2.769 35 V HA 0.285 4.404 4.120 -0.002 0.000 0.312 35 V C -1.752 174.375 176.094 0.055 0.000 1.061 35 V CA -1.470 60.840 62.300 0.015 0.000 0.931 35 V CB 3.627 35.464 31.823 0.024 0.000 1.010 35 V HN 0.004 8.199 8.190 0.009 0.000 0.433 36 N N 4.538 123.272 118.700 0.058 0.000 2.682 36 N HA 0.341 5.348 4.740 0.124 -0.193 0.252 36 N C -1.058 174.495 175.510 0.073 0.000 1.081 36 N CA -1.249 51.856 53.050 0.093 0.000 0.844 36 N CB 0.245 38.794 38.487 0.103 0.000 1.167 36 N HN 0.066 8.466 8.380 0.034 0.000 0.523 37 I N 4.955 125.583 120.570 0.098 0.000 2.472 37 I HA 0.192 4.380 4.170 0.029 0.000 0.290 37 I C -0.849 175.320 176.117 0.087 0.000 1.016 37 I CA -1.245 60.102 61.300 0.077 0.000 1.348 37 I CB 2.450 40.516 38.000 0.110 0.000 1.417 37 I HN -0.673 7.613 8.210 0.127 0.000 0.521 38 G N 5.270 114.080 108.800 0.016 0.000 2.590 38 G HA2 -0.158 3.898 3.960 0.035 0.000 0.276 38 G HA3 -0.158 3.788 3.960 -0.023 0.000 0.276 38 G C -0.001 174.925 174.900 0.044 0.000 1.337 38 G CA -0.919 44.188 45.100 0.013 0.000 1.030 38 G HN 0.099 8.375 8.290 -0.024 0.000 0.534 39 V N -2.430 117.506 119.914 0.036 0.000 3.388 39 V HA -0.162 4.018 4.120 0.100 0.000 0.301 39 V C -0.608 175.543 176.094 0.095 0.000 1.160 39 V CA 1.178 63.519 62.300 0.069 0.000 1.277 39 V CB 0.239 32.086 31.823 0.040 0.000 1.018 39 V HN -0.060 8.141 8.190 0.018 0.000 0.504 40 L N -2.436 118.888 121.223 0.168 0.000 2.453 40 L HA 0.086 4.730 4.340 0.508 0.000 0.272 40 L C -0.378 176.562 176.870 0.117 0.000 1.182 40 L CA 0.467 55.457 54.840 0.249 0.000 0.858 40 L CB -1.034 41.147 42.059 0.205 0.000 1.120 40 L HN -0.161 8.149 8.230 0.133 0.000 0.474 41 S N 2.314 118.086 115.700 0.120 0.000 2.851 41 S HA 0.400 4.887 4.470 0.029 0.000 0.313 41 S C -2.517 172.146 174.600 0.104 0.000 1.163 41 S CA -2.652 55.566 58.200 0.030 0.000 0.850 41 S CB 0.279 63.411 63.200 -0.112 0.000 1.245 41 S HN -0.360 8.120 8.310 0.284 0.000 0.558 42 P HA 0.066 4.533 4.420 0.078 0.000 0.266 42 P C 0.083 177.467 177.300 0.140 0.000 1.195 42 P CA -0.090 63.057 63.100 0.078 0.000 0.768 42 P CB 0.501 32.225 31.700 0.041 0.000 0.838 43 Q N 2.091 121.973 119.800 0.138 0.000 2.369 43 Q HA -0.264 4.233 4.340 0.261 0.000 0.206 43 Q C 0.433 176.511 176.000 0.130 0.000 0.963 43 Q CA 2.569 58.468 55.803 0.159 0.000 0.894 43 Q CB -0.111 28.677 28.738 0.084 0.000 0.965 43 Q HN 0.508 8.836 8.270 0.098 0.000 0.475 44 E N -3.360 116.893 120.200 0.088 0.000 2.299 44 E HA -0.036 4.350 4.350 0.060 0.000 0.193 44 E C 1.018 177.655 176.600 0.062 0.000 0.998 44 E CA 1.762 58.200 56.400 0.063 0.000 0.851 44 E CB -0.432 29.292 29.700 0.040 0.000 0.795 44 E HN 0.294 8.655 8.360 0.077 0.045 0.492 45 V N -0.169 119.784 119.914 0.064 0.000 3.174 45 V HA -0.182 3.945 4.120 0.012 0.000 0.254 45 V C 1.656 177.766 176.094 0.026 0.000 1.120 45 V CA 2.491 64.803 62.300 0.020 0.000 1.114 45 V CB -0.218 31.593 31.823 -0.019 0.000 0.756 45 V HN -0.421 7.613 8.190 0.094 0.212 0.467 46 F N 0.192 120.145 119.950 0.004 0.000 2.664 46 F HA -0.121 4.409 4.527 0.004 0.000 0.296 46 F C 0.638 176.438 175.800 0.001 0.000 1.125 46 F CA 1.417 59.419 58.000 0.004 0.000 1.444 46 F CB 0.340 39.344 39.000 0.007 0.000 1.114 46 F HN -0.684 7.639 8.300 0.223 0.111 0.576 47 I N -3.033 117.657 120.570 0.199 0.000 2.333 47 I HA -0.363 3.872 4.170 0.107 0.000 0.246 47 I C 1.375 177.543 176.117 0.085 0.000 1.106 47 I CA 1.916 63.284 61.300 0.113 0.000 1.411 47 I CB 0.180 38.224 38.000 0.073 0.000 1.082 47 I HN -0.631 7.598 8.210 0.170 0.083 0.420 48 K N -1.425 119.015 120.400 0.067 0.000 2.103 48 K HA -0.243 4.096 4.320 0.031 0.000 0.204 48 K C 1.806 178.428 176.600 0.038 0.000 1.052 48 K CA 3.262 59.571 56.287 0.036 0.000 0.945 48 K CB -0.237 32.272 32.500 0.014 0.000 0.722 48 K HN -0.666 7.553 8.250 0.069 0.072 0.443 49 A N -2.148 120.704 122.820 0.055 0.000 2.206 49 A HA -0.168 4.157 4.320 0.008 0.000 0.211 49 A C 0.664 178.327 177.584 0.132 0.000 1.158 49 A CA 2.095 54.164 52.037 0.052 0.000 0.761 49 A CB -0.618 18.349 19.000 -0.055 0.000 0.801 49 A HN -0.403 7.646 8.150 0.070 0.144 0.473 50 A N -3.579 119.323 122.820 0.137 0.000 2.147 50 A HA -0.141 4.310 4.320 0.112 -0.063 0.211 50 A C 0.561 178.175 177.584 0.050 0.000 1.160 50 A CA 1.164 53.261 52.037 0.100 0.000 0.781 50 A CB -0.619 18.428 19.000 0.078 0.000 0.842 50 A HN -0.094 7.993 8.150 0.130 0.141 0.475 51 I N -1.359 119.236 120.570 0.042 0.000 2.252 51 I HA -0.444 3.737 4.170 0.018 0.000 0.245 51 I C 1.628 177.756 176.117 0.019 0.000 1.102 51 I CA 2.694 64.008 61.300 0.023 0.000 1.385 51 I CB -0.065 37.946 38.000 0.018 0.000 1.064 51 I HN -0.837 7.223 8.210 0.054 0.182 0.414 52 E N -1.820 118.395 120.200 0.024 0.000 2.051 52 E HA -0.160 4.196 4.350 0.010 0.000 0.189 52 E C 0.762 177.376 176.600 0.024 0.000 0.979 52 E CA 2.337 58.748 56.400 0.018 0.000 0.803 52 E CB 0.042 29.750 29.700 0.012 0.000 0.761 52 E HN -0.569 7.808 8.360 0.028 0.000 0.451 53 T N 1.335 115.916 114.554 0.046 0.000 3.591 53 T HA 0.068 4.439 4.350 0.035 0.000 0.232 53 T C -1.228 173.489 174.700 0.028 0.000 1.116 53 T CA 0.259 62.391 62.100 0.053 0.000 1.063 53 T CB -0.499 68.438 68.868 0.114 0.000 1.227 53 T HN -0.393 7.706 8.240 0.059 0.176 0.685 54 K N 2.281 122.687 120.400 0.009 0.000 2.627 54 K HA -0.013 4.332 4.320 -0.010 -0.031 0.212 54 K C -1.191 175.393 176.600 -0.026 0.000 1.041 54 K CA -0.517 55.765 56.287 -0.008 0.000 1.205 54 K CB -0.154 32.343 32.500 -0.005 0.000 0.936 54 K HN -0.605 7.510 8.250 0.015 0.144 0.489 55 A N -0.276 122.528 122.820 -0.028 0.000 2.524 55 A HA -0.151 4.250 4.320 -0.046 -0.109 0.250 55 A C 0.771 178.307 177.584 -0.080 0.000 1.078 55 A CA 0.364 52.373 52.037 -0.046 0.000 0.761 55 A CB 0.430 19.412 19.000 -0.030 0.000 1.012 55 A HN -0.508 7.448 8.150 -0.011 0.187 0.500 56 D N 1.495 121.839 120.400 -0.094 0.000 2.351 56 D HA -0.286 4.283 4.640 -0.118 0.000 0.216 56 D C -0.724 175.475 176.300 -0.170 0.000 0.968 56 D CA 1.890 55.816 54.000 -0.124 0.000 0.899 56 D CB 0.196 40.929 40.800 -0.113 0.000 0.907 56 D HN -0.023 8.299 8.370 -0.081 0.000 0.514 57 A N -3.437 119.290 122.820 -0.156 0.000 2.449 57 A HA 0.589 4.912 4.320 -0.229 -0.141 0.302 57 A C -1.904 175.615 177.584 -0.108 0.000 1.048 57 A CA -1.322 50.606 52.037 -0.183 0.000 0.708 57 A CB 3.261 22.126 19.000 -0.226 0.000 1.274 57 A HN -0.771 7.242 8.150 -0.120 0.065 0.410 58 I N 1.148 121.661 120.570 -0.094 0.000 2.714 58 I HA 0.124 4.325 4.170 -0.007 -0.035 0.274 58 I C -1.761 174.361 176.117 0.009 0.000 1.261 58 I CA -0.116 61.159 61.300 -0.042 0.000 1.008 58 I CB 1.549 39.497 38.000 -0.086 0.000 1.289 58 I HN 0.031 8.167 8.210 -0.123 0.000 0.529 59 L N 6.290 127.552 121.223 0.065 0.000 2.385 59 L HA 0.207 4.731 4.340 0.225 -0.049 0.285 59 L C -1.853 175.072 176.870 0.091 0.000 1.125 59 L CA -0.593 54.333 54.840 0.143 0.000 0.890 59 L CB 0.551 42.713 42.059 0.170 0.000 1.251 59 L HN 0.332 8.508 8.230 0.052 0.085 0.445 60 L N 8.745 130.004 121.223 0.061 0.000 2.385 60 L HA 0.083 4.579 4.340 0.046 -0.129 0.285 60 L C -0.255 176.637 176.870 0.036 0.000 1.125 60 L CA -0.438 54.419 54.840 0.029 0.000 0.890 60 L CB -0.378 41.655 42.059 -0.042 0.000 1.251 60 L HN 0.391 8.661 8.230 0.068 0.000 0.445 61 S N 4.745 120.470 115.700 0.041 0.000 3.530 61 S HA 0.065 4.652 4.470 0.008 -0.112 0.279 61 S C -0.577 174.014 174.600 -0.014 0.000 1.280 61 S CA -1.570 56.638 58.200 0.013 0.000 0.946 61 S CB -1.025 62.187 63.200 0.019 0.000 1.501 61 S HN 0.134 8.479 8.310 0.058 0.000 0.498 62 S N 2.618 118.293 115.700 -0.042 0.000 2.508 62 S HA 0.140 4.593 4.470 -0.028 0.000 0.284 62 S C -1.204 173.267 174.600 -0.214 0.000 1.192 62 S CA -1.008 57.151 58.200 -0.068 0.000 1.070 62 S CB 1.455 64.639 63.200 -0.026 0.000 1.004 62 S HN -0.283 7.986 8.310 -0.037 0.018 0.493 63 L N 8.425 129.515 121.223 -0.222 0.000 2.956 63 L HA 0.155 4.040 4.340 -0.759 0.000 0.232 63 L C -1.452 175.215 176.870 -0.339 0.000 1.291 63 L CA -1.087 53.499 54.840 -0.425 0.000 1.122 63 L CB -1.001 40.950 42.059 -0.180 0.000 1.461 63 L HN 0.303 8.471 8.230 -0.104 0.000 0.470 64 Y N -2.732 117.589 120.300 0.035 0.000 2.772 64 Y HA -0.280 4.289 4.550 0.033 0.000 0.057 64 Y C -0.423 175.500 175.900 0.038 0.000 1.956 64 Y CA 0.350 58.470 58.100 0.033 0.000 1.202 64 Y CB -1.846 36.629 38.460 0.025 0.000 1.862 64 Y HN -0.784 7.126 8.280 -0.478 0.083 0.294 65 G N 0.933 109.817 108.800 0.139 0.000 2.503 65 G HA2 -0.038 3.989 3.960 0.111 0.000 0.305 65 G HA3 -0.038 3.978 3.960 0.093 0.000 0.305 65 G C -2.661 172.293 174.900 0.089 0.000 1.575 65 G CA 0.289 45.453 45.100 0.106 0.000 0.890 65 G HN -0.209 8.158 8.290 0.129 0.000 0.612 66 Q N -0.488 119.361 119.800 0.083 0.000 0.271 66 Q HA -0.156 4.227 4.340 0.071 0.000 0.244 66 Q C -1.098 174.939 176.000 0.062 0.000 1.092 66 Q CA 0.003 55.849 55.803 0.072 0.000 0.231 66 Q CB 0.339 29.123 28.738 0.077 0.000 5.629 66 Q HN 0.377 8.696 8.270 0.082 0.000 0.288 67 G N -0.118 108.710 108.800 0.047 0.000 2.298 67 G HA2 -0.238 3.746 3.960 0.040 0.000 0.284 67 G HA3 -0.238 3.735 3.960 0.023 0.000 0.284 67 G C -0.808 174.117 174.900 0.041 0.000 1.013 67 G CA 0.318 45.440 45.100 0.036 0.000 1.365 67 G HN 0.450 8.767 8.290 0.045 0.000 0.415 68 E N 3.346 123.585 120.200 0.064 0.000 2.228 68 E HA -0.543 3.869 4.350 0.102 0.000 0.213 68 E C -0.858 175.801 176.600 0.098 0.000 1.282 68 E CA 0.793 57.250 56.400 0.094 0.000 0.707 68 E CB -2.016 27.752 29.700 0.113 0.000 1.150 68 E HN 0.017 8.415 8.360 0.063 0.000 0.362 69 I N -5.611 115.013 120.570 0.091 0.000 2.240 69 I HA -0.493 3.911 4.170 0.079 -0.186 0.310 69 I C -0.089 176.053 176.117 0.042 0.000 3.177 69 I CA 0.961 62.306 61.300 0.076 0.000 1.102 69 I CB -1.259 36.791 38.000 0.083 0.000 2.647 69 I HN -0.101 8.165 8.210 0.094 0.000 0.687 70 D N 1.101 121.510 120.400 0.015 0.000 2.587 70 D HA 0.285 5.081 4.640 -0.038 -0.178 0.233 70 D C 0.370 176.659 176.300 -0.019 0.000 1.213 70 D CA 0.852 54.830 54.000 -0.037 0.000 0.827 70 D CB -0.798 39.935 40.800 -0.110 0.000 1.006 70 D HN 0.311 8.695 8.370 0.022 0.000 0.490 71 C N -0.143 119.167 119.300 0.016 0.000 2.823 71 C HA 0.078 4.570 4.460 0.054 0.000 0.284 71 C C 0.758 175.702 174.990 -0.076 0.000 1.358 71 C CA 1.166 60.198 59.018 0.022 0.000 1.697 71 C CB 1.861 29.671 27.740 0.117 0.000 2.137 71 C HN -0.534 7.692 8.230 0.012 0.012 0.564 72 K N 0.768 121.121 120.400 -0.079 0.000 2.167 72 K HA -0.175 4.018 4.320 -0.213 0.000 0.203 72 K C 2.348 178.911 176.600 -0.062 0.000 1.052 72 K CA 2.479 58.693 56.287 -0.121 0.000 0.956 72 K CB -0.203 32.243 32.500 -0.089 0.000 0.735 72 K HN -0.411 7.830 8.250 -0.015 0.000 0.451 73 G N 0.217 109.000 108.800 -0.028 0.000 2.616 73 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.215 73 G HA3 -0.197 3.928 3.960 -0.004 -0.167 0.215 73 G C 1.040 175.919 174.900 -0.035 0.000 1.284 73 G CA 1.848 46.938 45.100 -0.016 0.000 0.823 73 G HN -0.014 8.314 8.290 -0.014 -0.046 0.569 74 L N 0.227 121.407 121.223 -0.070 0.000 2.270 74 L HA -0.074 4.213 4.340 -0.088 0.000 0.210 74 L C 1.763 178.597 176.870 -0.059 0.000 1.104 74 L CA 1.498 56.273 54.840 -0.110 0.000 0.804 74 L CB -0.339 41.564 42.059 -0.259 0.000 0.937 74 L HN -0.333 7.746 8.230 -0.074 0.107 0.450 75 R N -1.008 119.480 120.500 -0.021 0.000 2.148 75 R HA -0.284 4.106 4.340 0.083 0.000 0.223 75 R C 1.629 177.942 176.300 0.022 0.000 1.088 75 R CA 2.986 59.120 56.100 0.057 0.000 0.985 75 R CB -0.637 29.753 30.300 0.151 0.000 0.880 75 R HN -0.385 7.673 8.270 -0.029 0.195 0.451 76 Q N -1.584 118.197 119.800 -0.032 0.000 2.170 76 Q HA -0.222 4.282 4.340 -0.045 -0.191 0.203 76 Q C 2.397 178.391 176.000 -0.009 0.000 0.976 76 Q CA 2.771 58.553 55.803 -0.035 0.000 0.858 76 Q CB -0.666 28.042 28.738 -0.050 0.000 0.907 76 Q HN -0.446 7.796 8.270 -0.051 -0.002 0.433 77 K N -0.400 119.994 120.400 -0.009 0.000 2.057 77 K HA -0.183 4.139 4.320 0.004 0.000 0.206 77 K C 1.788 178.391 176.600 0.005 0.000 1.050 77 K CA 2.002 58.288 56.287 -0.002 0.000 0.935 77 K CB -0.658 31.839 32.500 -0.004 0.000 0.715 77 K HN -0.646 7.508 8.250 -0.019 0.085 0.439 78 C N -1.133 118.172 119.300 0.008 0.000 2.413 78 C HA -0.298 4.152 4.460 -0.017 0.000 0.277 78 C C 1.680 176.709 174.990 0.065 0.000 1.265 78 C CA 3.499 62.529 59.018 0.019 0.000 1.752 78 C CB 0.010 27.760 27.740 0.017 0.000 1.998 78 C HN -0.090 8.045 8.230 0.003 0.097 0.489 79 D N -0.414 120.029 120.400 0.072 0.000 2.103 79 D HA -0.133 4.562 4.640 0.091 0.000 0.199 79 D C 0.897 177.216 176.300 0.031 0.000 0.978 79 D CA 2.788 56.823 54.000 0.058 0.000 0.829 79 D CB -0.180 40.633 40.800 0.023 0.000 0.981 79 D HN -0.027 8.257 8.370 0.056 0.120 0.464 80 E N -3.742 116.469 120.200 0.018 0.000 2.368 80 E HA -0.024 4.333 4.350 0.012 0.000 0.188 80 E C -0.794 175.813 176.600 0.012 0.000 1.061 80 E CA -0.153 56.254 56.400 0.012 0.000 0.933 80 E CB -0.559 29.145 29.700 0.006 0.000 1.091 80 E HN -0.345 7.961 8.360 0.014 0.063 0.458 81 A N -1.475 121.354 122.820 0.015 0.000 2.080 81 A HA 0.285 4.611 4.320 0.009 0.000 0.211 81 A C 0.285 177.875 177.584 0.011 0.000 1.708 81 A CA 0.450 52.493 52.037 0.010 0.000 0.825 81 A CB 1.629 20.630 19.000 0.002 0.000 1.261 81 A HN -0.817 7.113 8.150 0.021 0.233 0.573 82 G N -4.116 104.694 108.800 0.016 0.000 3.990 82 G HA2 0.004 3.977 3.960 0.021 0.000 0.213 82 G HA3 0.004 3.971 3.960 0.011 0.000 0.213 82 G C -0.964 173.955 174.900 0.032 0.000 0.849 82 G CA 0.081 45.192 45.100 0.019 0.000 0.857 82 G HN -0.260 8.042 8.290 0.021 0.000 0.484 83 L N -2.687 118.554 121.223 0.029 0.000 3.739 83 L HA -0.457 3.862 4.340 -0.035 0.000 0.442 83 L C -1.191 175.696 176.870 0.028 0.000 1.241 83 L CA 0.572 55.438 54.840 0.042 0.000 0.819 83 L CB -2.353 39.826 42.059 0.201 0.000 1.679 83 L HN -0.406 7.832 8.230 0.014 0.000 0.889 84 E N -0.157 120.038 120.200 -0.008 0.000 1.964 84 E HA -0.262 4.092 4.350 0.007 0.000 0.203 84 E C 1.004 177.588 176.600 -0.026 0.000 0.952 84 E CA 1.499 57.893 56.400 -0.010 0.000 0.892 84 E CB 0.099 29.789 29.700 -0.016 0.000 0.831 84 E HN -0.258 8.078 8.360 -0.017 0.013 0.548 85 G N -1.827 106.942 108.800 -0.052 0.000 2.744 85 G HA2 0.035 4.078 3.960 -0.054 0.000 0.211 85 G HA3 0.035 3.954 3.960 -0.068 0.000 0.211 85 G C -0.618 174.204 174.900 -0.129 0.000 1.146 85 G CA -0.294 44.763 45.100 -0.072 0.000 0.787 85 G HN 0.154 8.414 8.290 -0.050 0.000 0.534 86 I N 2.393 122.871 120.570 -0.153 0.000 2.680 86 I HA -0.304 3.780 4.170 -0.216 -0.044 0.286 86 I C -1.215 174.631 176.117 -0.450 0.000 1.144 86 I CA 0.749 61.905 61.300 -0.241 0.000 1.370 86 I CB -0.278 37.606 38.000 -0.192 0.000 1.420 86 I HN -0.469 7.647 8.210 -0.113 0.027 0.540 87 L N 3.536 124.499 121.223 -0.433 0.000 2.295 87 L HA 0.456 4.253 4.340 -0.904 0.000 0.285 87 L C -1.885 174.722 176.870 -0.438 0.000 1.035 87 L CA -1.070 53.456 54.840 -0.524 0.000 0.806 87 L CB 2.055 43.947 42.059 -0.280 0.000 1.214 87 L HN -0.295 7.747 8.230 -0.314 0.000 0.426 88 L N 3.385 124.321 121.223 -0.478 0.000 2.296 88 L HA 0.312 4.616 4.340 -0.061 0.000 0.286 88 L C -1.515 175.604 176.870 0.414 0.000 1.023 88 L CA -1.052 53.780 54.840 -0.014 0.000 0.812 88 L CB 1.728 43.812 42.059 0.041 0.000 1.223 88 L HN -0.173 7.573 8.230 -0.805 0.000 0.421 89 Y N 4.532 124.866 120.300 0.056 0.000 2.598 89 Y HA 0.405 5.179 4.550 0.183 -0.115 0.340 89 Y C -0.894 175.062 175.900 0.093 0.000 1.038 89 Y CA -1.966 56.209 58.100 0.125 0.000 1.100 89 Y CB 4.236 42.765 38.460 0.115 0.000 1.281 89 Y HN -0.302 8.123 8.280 0.242 0.000 0.488 90 V N -2.872 117.121 119.914 0.132 0.000 3.141 90 V HA 0.715 5.088 4.120 0.079 -0.206 0.312 90 V C -0.526 175.609 176.094 0.068 0.000 1.157 90 V CA -2.612 59.730 62.300 0.069 0.000 1.041 90 V CB 4.328 36.166 31.823 0.026 0.000 1.071 90 V HN -0.006 8.207 8.190 0.038 0.000 0.441 91 G N -1.632 107.184 108.800 0.026 0.000 2.364 91 G HA2 0.232 4.184 3.960 0.006 0.000 0.286 91 G HA3 0.232 4.255 3.960 0.067 -0.023 0.286 91 G C -1.662 173.215 174.900 -0.038 0.000 1.241 91 G CA 0.274 45.386 45.100 0.020 0.000 0.887 91 G HN -0.441 7.852 8.290 0.005 0.000 0.484 92 G N 0.974 109.755 108.800 -0.032 0.000 2.595 92 G HA2 -0.555 3.380 3.960 -0.042 0.000 0.297 92 G HA3 -0.555 3.355 3.960 -0.082 0.000 0.297 92 G C -1.160 173.673 174.900 -0.112 0.000 1.181 92 G CA 0.280 45.340 45.100 -0.068 0.000 0.963 92 G HN -0.268 8.022 8.290 -0.000 0.000 0.541 93 N N -0.124 118.428 118.700 -0.248 0.000 6.841 93 N HA -0.401 3.775 4.740 -0.939 0.000 0.420 93 N C -1.252 174.163 175.510 -0.158 0.000 0.944 93 N CA 1.687 54.493 53.050 -0.408 0.000 1.444 93 N CB -0.368 37.993 38.487 -0.209 0.000 0.807 93 N HN -0.268 7.947 8.380 -0.274 0.000 0.332 94 I N -2.747 117.840 120.570 0.029 0.000 3.780 94 I HA 0.140 4.347 4.170 0.062 0.000 0.271 94 I C -0.578 175.643 176.117 0.173 0.000 0.736 94 I CA 0.475 61.855 61.300 0.134 0.000 2.760 94 I CB 2.002 40.118 38.000 0.193 0.000 1.523 94 I HN 0.107 8.415 8.210 0.164 0.000 0.513 95 V N 1.177 121.225 119.914 0.222 0.000 2.326 95 V HA 0.196 4.368 4.120 0.087 0.000 0.249 95 V C 0.045 176.220 176.094 0.135 0.000 1.114 95 V CA 0.390 62.763 62.300 0.121 0.000 1.028 95 V CB -2.229 29.625 31.823 0.051 0.000 1.170 95 V HN 0.016 8.381 8.190 0.291 0.000 0.494 96 V N 5.290 125.275 119.914 0.118 0.000 6.065 96 V HA 0.171 4.370 4.120 0.132 0.000 0.162 96 V C 1.151 177.275 176.094 0.050 0.000 1.533 96 V CA -0.944 61.417 62.300 0.102 0.000 1.028 96 V CB -0.019 31.858 31.823 0.089 0.000 1.556 96 V HN -0.364 7.884 8.190 0.095 0.000 0.361 97 G N 1.030 109.857 108.800 0.045 0.000 2.729 97 G HA2 -0.361 3.621 3.960 0.035 0.000 0.216 97 G HA3 -0.361 3.611 3.960 0.020 0.000 0.216 97 G C 0.232 175.164 174.900 0.054 0.000 1.252 97 G CA 0.621 45.743 45.100 0.036 0.000 0.751 97 G HN 0.417 8.736 8.290 0.048 0.000 0.527 98 K N 2.550 122.972 120.400 0.036 0.000 2.363 98 K HA 0.089 4.446 4.320 0.063 0.000 0.240 98 K C -1.499 175.139 176.600 0.064 0.000 1.169 98 K CA -0.314 55.995 56.287 0.036 0.000 1.131 98 K CB -0.842 31.641 32.500 -0.029 0.000 1.771 98 K HN -0.286 7.881 8.250 0.024 0.098 0.380 99 Q N 0.400 120.258 119.800 0.097 0.000 1.986 99 Q HA 0.045 4.414 4.340 0.048 0.000 0.225 99 Q C -1.814 174.260 176.000 0.122 0.000 0.836 99 Q CA 0.438 56.283 55.803 0.071 0.000 1.008 99 Q CB 2.221 30.984 28.738 0.041 0.000 1.253 99 Q HN -0.357 7.931 8.270 0.129 0.060 0.415 100 H N -1.712 117.387 119.070 0.048 0.000 3.385 100 H HA 0.146 4.692 4.556 -0.016 0.000 0.205 100 H C -2.410 173.007 175.328 0.150 0.000 1.317 100 H CA 0.398 56.470 56.048 0.041 0.000 1.289 100 H CB 0.685 30.462 29.762 0.024 0.000 2.427 100 H HN 0.003 8.406 8.280 0.205 0.000 0.522 101 W N -0.436 120.764 121.300 -0.167 0.000 4.585 101 W HA 0.220 4.753 4.660 -0.212 0.000 0.152 101 W C -2.823 173.611 176.519 -0.142 0.000 0.886 101 W CA 1.700 58.951 57.345 -0.157 0.000 1.632 101 W CB -0.043 29.366 29.460 -0.086 0.000 0.505 101 W HN -0.168 8.050 8.180 0.064 0.000 1.038 102 P HA -0.008 4.539 4.420 0.212 0.000 0.251 102 P C -0.837 176.442 177.300 -0.035 0.000 1.154 102 P CA 0.775 63.948 63.100 0.122 0.000 0.805 102 P CB -0.140 31.578 31.700 0.030 0.000 0.759 103 D N 2.622 122.999 120.400 -0.037 0.000 2.363 103 D HA -0.188 4.338 4.640 -0.190 0.000 0.226 103 D C 0.488 176.647 176.300 -0.236 0.000 1.020 103 D CA 2.161 56.071 54.000 -0.151 0.000 0.892 103 D CB 0.502 41.225 40.800 -0.129 0.000 0.900 103 D HN 0.442 8.873 8.370 0.101 0.000 0.531 104 V N -1.023 118.717 119.914 -0.291 0.000 2.492 104 V HA -0.131 3.645 4.120 -0.573 0.000 0.241 104 V C 1.544 177.006 176.094 -1.053 0.000 1.041 104 V CA 3.177 65.144 62.300 -0.555 0.000 1.057 104 V CB 0.342 31.985 31.823 -0.300 0.000 0.711 104 V HN -0.514 7.396 8.190 -0.206 0.156 0.468 105 E N 0.129 120.009 120.200 -0.533 0.000 2.076 105 E HA -0.196 3.908 4.350 -0.410 0.000 0.190 105 E C 2.341 178.758 176.600 -0.304 0.000 0.979 105 E CA 2.727 58.908 56.400 -0.365 0.000 0.807 105 E CB -0.388 29.250 29.700 -0.104 0.000 0.761 105 E HN -0.188 7.987 8.360 -0.308 0.000 0.454 106 K N -1.508 118.734 120.400 -0.262 0.000 2.362 106 K HA -0.202 4.027 4.320 -0.152 0.000 0.200 106 K C 2.025 178.492 176.600 -0.221 0.000 1.046 106 K CA 1.528 57.695 56.287 -0.199 0.000 0.952 106 K CB -0.986 31.403 32.500 -0.186 0.000 0.753 106 K HN -0.251 7.855 8.250 -0.241 0.000 0.466 107 R N -0.581 119.690 120.500 -0.381 0.000 2.062 107 R HA -0.160 4.063 4.340 -0.203 -0.006 0.229 107 R C 1.823 178.054 176.300 -0.115 0.000 1.128 107 R CA 2.127 58.040 56.100 -0.311 0.000 0.960 107 R CB -0.634 29.411 30.300 -0.425 0.000 0.855 107 R HN 0.012 7.882 8.270 -0.527 0.084 0.432 108 F N -3.972 115.937 119.950 -0.068 0.000 2.811 108 F HA -0.017 4.438 4.527 -0.120 0.000 0.301 108 F C 0.560 176.291 175.800 -0.114 0.000 1.151 108 F CA -1.051 56.890 58.000 -0.097 0.000 1.412 108 F CB -1.476 37.483 39.000 -0.068 0.000 1.113 108 F HN -0.377 7.465 8.300 -0.507 0.155 0.579 109 K N 0.649 121.068 120.400 0.032 0.000 2.108 109 K HA -0.247 4.198 4.320 0.050 -0.095 0.204 109 K C 0.729 177.331 176.600 0.003 0.000 1.036 109 K CA 2.966 59.259 56.287 0.010 0.000 0.965 109 K CB 0.686 33.157 32.500 -0.048 0.000 0.804 109 K HN -0.767 7.228 8.250 -0.030 0.237 0.454 110 D N -4.153 116.234 120.400 -0.022 0.000 2.323 110 D HA -0.071 4.570 4.640 0.001 0.000 0.209 110 D C 1.700 177.984 176.300 -0.027 0.000 0.973 110 D CA 1.882 55.871 54.000 -0.019 0.000 0.874 110 D CB -0.289 40.491 40.800 -0.033 0.000 0.930 110 D HN -0.652 7.692 8.370 -0.044 0.000 0.521 111 M N -2.655 116.929 119.600 -0.026 0.000 2.541 111 M HA 0.061 4.523 4.480 -0.031 0.000 0.252 111 M C 0.520 176.735 176.300 -0.142 0.000 1.125 111 M CA -0.417 54.863 55.300 -0.033 0.000 1.091 111 M CB 0.574 33.200 32.600 0.042 0.000 1.420 111 M HN -0.213 8.038 8.290 -0.007 0.035 0.486 112 G N -3.801 104.853 108.800 -0.243 0.000 2.736 112 G HA2 0.251 3.876 3.960 -0.559 0.000 0.152 112 G HA3 0.251 3.542 3.960 -1.115 0.000 0.152 112 G C -1.116 173.514 174.900 -0.450 0.000 1.537 112 G CA 0.240 44.934 45.100 -0.677 0.000 0.861 112 G HN -0.789 7.203 8.290 -0.143 0.212 0.736 113 Y N -5.773 114.606 120.300 0.131 0.000 2.493 113 Y HA 0.181 4.966 4.550 0.197 -0.117 0.295 113 Y C -0.733 175.309 175.900 0.235 0.000 0.999 113 Y CA -0.940 57.278 58.100 0.196 0.000 1.010 113 Y CB 0.885 39.456 38.460 0.184 0.000 1.402 113 Y HN -0.688 7.237 8.280 -0.591 0.000 0.586 114 D N 4.911 125.544 120.400 0.387 0.000 2.449 114 D HA -0.244 4.791 4.640 0.325 -0.200 0.278 114 D C -0.863 175.471 176.300 0.057 0.000 1.417 114 D CA 1.137 55.295 54.000 0.264 0.000 1.192 114 D CB -0.596 40.359 40.800 0.258 0.000 1.129 114 D HN -0.025 8.633 8.370 0.480 0.000 0.539 115 R N 1.448 121.879 120.500 -0.115 0.000 2.797 115 R HA 0.352 4.538 4.340 -0.257 0.000 0.251 115 R C -1.757 174.273 176.300 -0.449 0.000 1.107 115 R CA -1.861 54.010 56.100 -0.383 0.000 1.084 115 R CB 3.239 33.216 30.300 -0.538 0.000 1.205 115 R HN -0.677 7.579 8.270 0.034 0.035 0.515 116 V N -1.855 117.639 119.914 -0.700 0.000 2.891 116 V HA 0.312 4.392 4.120 -0.277 -0.126 0.304 116 V C -1.766 173.732 176.094 -0.994 0.000 1.171 116 V CA -1.697 60.281 62.300 -0.537 0.000 0.943 116 V CB 3.123 34.791 31.823 -0.259 0.000 1.037 116 V HN 0.093 7.720 8.190 -0.939 0.000 0.427 117 Y N 5.426 125.669 120.300 -0.095 0.000 2.333 117 Y HA 0.171 4.690 4.550 -0.051 0.000 0.324 117 Y C -2.227 173.646 175.900 -0.046 0.000 1.033 117 Y CA -0.980 57.084 58.100 -0.060 0.000 1.224 117 Y CB 1.766 40.197 38.460 -0.049 0.000 1.120 117 Y HN 0.045 8.210 8.280 -0.016 0.106 0.457 118 A N 2.414 125.242 122.820 0.014 0.000 2.380 118 A HA 0.560 4.978 4.320 0.007 -0.094 0.315 118 A C -2.275 175.319 177.584 0.017 0.000 1.101 118 A CA -3.674 48.366 52.037 0.006 0.000 0.771 118 A CB 1.018 20.010 19.000 -0.014 0.000 1.287 118 A HN 0.257 8.387 8.150 -0.034 0.000 0.436 119 P HA -0.141 4.288 4.420 0.016 0.000 0.252 119 P C -0.351 176.955 177.300 0.010 0.000 1.147 119 P CA 1.250 64.358 63.100 0.013 0.000 0.779 119 P CB -0.701 31.005 31.700 0.011 0.000 0.733 120 G N 2.361 111.168 108.800 0.011 0.000 3.033 120 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.208 120 G HA3 -0.102 3.851 3.960 -0.011 0.000 0.208 120 G C -0.485 174.418 174.900 0.005 0.000 1.006 120 G CA -0.287 44.813 45.100 -0.001 0.000 0.808 120 G HN 0.445 8.745 8.290 0.018 0.000 0.499 121 T N 2.568 117.143 114.554 0.034 0.000 2.828 121 T HA 0.302 4.689 4.350 0.061 0.000 0.290 121 T C -1.194 173.540 174.700 0.057 0.000 1.019 121 T CA -1.954 60.192 62.100 0.077 0.000 1.031 121 T CB -0.176 68.801 68.868 0.180 0.000 1.001 121 T HN -0.647 7.616 8.240 0.039 0.000 0.531 122 P HA 0.060 4.496 4.420 0.026 0.000 0.271 122 P C -1.210 176.104 177.300 0.023 0.000 1.228 122 P CA -1.109 62.013 63.100 0.035 0.000 0.797 122 P CB -0.900 30.821 31.700 0.035 0.000 0.914 123 P HA -0.108 4.320 4.420 0.013 0.000 0.230 123 P C -0.974 176.332 177.300 0.010 0.000 1.158 123 P CA 1.395 64.505 63.100 0.016 0.000 0.769 123 P CB 0.513 32.227 31.700 0.023 0.000 0.807 124 E N -1.077 119.127 120.200 0.007 0.000 3.568 124 E HA 0.120 4.458 4.350 -0.021 0.000 0.213 124 E C 0.153 176.723 176.600 -0.049 0.000 1.197 124 E CA -1.662 54.734 56.400 -0.006 0.000 1.126 124 E CB -0.060 29.663 29.700 0.038 0.000 1.285 124 E HN -0.167 8.148 8.360 0.011 0.051 0.418 125 V N 0.343 120.218 119.914 -0.065 0.000 2.230 125 V HA -0.316 3.812 4.120 0.012 0.000 0.156 125 V C 1.372 177.279 176.094 -0.312 0.000 0.794 125 V CA 2.404 64.661 62.300 -0.071 0.000 1.101 125 V CB -0.611 31.206 31.823 -0.011 0.000 0.693 125 V HN -0.660 7.442 8.190 -0.053 0.056 0.483 126 G N -2.228 106.356 108.800 -0.361 0.000 3.135 126 G HA2 -0.163 3.038 3.960 -1.265 0.000 0.208 126 G HA3 -0.163 3.692 3.960 -0.175 0.000 0.208 126 G C 0.154 174.922 174.900 -0.221 0.000 1.212 126 G CA 1.237 46.040 45.100 -0.496 0.000 0.928 126 G HN 0.489 8.704 8.290 -0.124 0.000 0.500 127 I N -0.345 120.103 120.570 -0.203 0.000 2.522 127 I HA -0.111 4.032 4.170 -0.045 0.000 0.240 127 I C 0.750 176.827 176.117 -0.066 0.000 1.078 127 I CA 2.437 63.685 61.300 -0.086 0.000 1.422 127 I CB 0.485 38.459 38.000 -0.044 0.000 1.188 127 I HN -0.613 7.321 8.210 -0.221 0.144 0.442 128 A N -2.833 119.952 122.820 -0.058 0.000 2.119 128 A HA -0.254 4.073 4.320 0.011 0.000 0.216 128 A C 1.027 178.572 177.584 -0.065 0.000 1.152 128 A CA 2.168 54.189 52.037 -0.027 0.000 0.708 128 A CB -0.548 18.455 19.000 0.004 0.000 0.805 128 A HN -0.659 7.446 8.150 -0.076 0.000 0.460 129 D N -2.219 118.095 120.400 -0.143 0.000 2.144 129 D HA -0.152 4.490 4.640 0.003 0.000 0.207 129 D C 1.510 177.795 176.300 -0.024 0.000 0.970 129 D CA 3.433 57.366 54.000 -0.110 0.000 0.853 129 D CB 0.908 41.283 40.800 -0.708 0.000 1.007 129 D HN -0.657 7.615 8.370 -0.213 -0.030 0.469 130 L N -6.596 114.493 121.223 -0.223 0.000 2.265 130 L HA -0.109 3.217 4.340 -1.689 0.000 0.215 130 L C 1.432 178.038 176.870 -0.440 0.000 1.117 130 L CA 2.592 57.022 54.840 -0.684 0.000 0.782 130 L CB -0.836 40.939 42.059 -0.473 0.000 0.914 130 L HN -0.905 7.077 8.230 -0.155 0.154 0.441 131 K N -2.497 117.754 120.400 -0.247 0.000 2.243 131 K HA -0.230 3.954 4.320 -0.226 0.000 0.201 131 K C 1.470 178.007 176.600 -0.106 0.000 1.051 131 K CA 1.867 58.047 56.287 -0.178 0.000 0.970 131 K CB -0.135 32.296 32.500 -0.114 0.000 0.755 131 K HN -0.423 7.631 8.250 -0.202 0.075 0.465 132 K N -0.206 120.158 120.400 -0.061 0.000 2.001 132 K HA -0.254 4.076 4.320 0.016 0.000 0.208 132 K C 2.682 179.290 176.600 0.015 0.000 1.048 132 K CA 3.188 59.485 56.287 0.017 0.000 0.932 132 K CB 0.072 32.634 32.500 0.103 0.000 0.715 132 K HN -0.339 7.694 8.250 -0.068 0.176 0.437 133 D N -1.490 118.904 120.400 -0.010 0.000 2.371 133 D HA -0.133 4.560 4.640 0.088 0.000 0.221 133 D C 0.898 177.145 176.300 -0.087 0.000 0.986 133 D CA 2.619 56.621 54.000 0.003 0.000 0.899 133 D CB -0.261 40.620 40.800 0.135 0.000 0.902 133 D HN -0.268 8.081 8.370 -0.036 0.000 0.530 134 L N -3.266 117.870 121.223 -0.145 0.000 2.249 134 L HA 0.011 4.269 4.340 -0.137 0.000 0.207 134 L C 0.603 177.433 176.870 -0.067 0.000 1.090 134 L CA 1.711 56.471 54.840 -0.134 0.000 0.802 134 L CB 0.442 42.392 42.059 -0.181 0.000 0.947 134 L HN -0.729 7.299 8.230 -0.170 0.099 0.453 135 N N -1.782 116.893 118.700 -0.043 0.000 2.336 135 N HA -0.088 4.642 4.740 -0.016 0.000 0.189 135 N C -0.760 174.754 175.510 0.008 0.000 1.113 135 N CA 1.290 54.332 53.050 -0.013 0.000 0.858 135 N CB 0.509 38.993 38.487 -0.006 0.000 0.970 135 N HN -0.616 7.604 8.380 -0.049 0.130 0.471 136 I N -2.910 117.669 120.570 0.015 0.000 2.831 136 I HA 0.097 4.288 4.170 0.035 0.000 0.326 136 I C -1.503 174.645 176.117 0.052 0.000 1.449 136 I CA -0.913 60.412 61.300 0.041 0.000 0.809 136 I CB 0.084 38.121 38.000 0.063 0.000 2.112 136 I HN -0.467 7.595 8.210 -0.001 0.148 0.584 137 E N 0.000 120.216 120.200 0.027 0.000 2.725 137 E HA 0.000 4.463 4.350 0.050 -0.083 0.291 137 E CA 0.000 56.417 56.400 0.028 0.000 0.976 137 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 137 E HN 0.000 8.366 8.360 0.011 0.000 0.440