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 2fek_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNNILVVCV GNICRSPTAE RLLQRYHPEL KVESAGLGAL VGKGADPTAI DATA SEQUENCE SVAAEHQLSL EGHCARQISR RLCRNYDLIL TMEKRHIERL CEMAPEMRGK DATA SEQUENCE VMLFGHWDNE CEIPDPYRKS RETFAAVYTL LERSARQWAQ ALNAEQV 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 4.370 4.480 -0.184 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 F N 4.573 124.562 119.950 0.065 0.000 2.666 2 F HA 0.404 4.973 4.527 0.069 0.000 0.362 2 F C -0.629 175.214 175.800 0.072 0.000 1.190 2 F CA -1.887 56.162 58.000 0.081 0.000 1.328 2 F CB -1.716 37.357 39.000 0.121 0.000 1.682 2 F HN 0.278 8.276 8.300 -0.503 0.000 0.623 3 N N 1.262 119.984 118.700 0.036 0.000 2.443 3 N HA -0.369 4.312 4.740 -0.100 0.000 0.184 3 N C -1.571 173.994 175.510 0.092 0.000 1.037 3 N CA 1.739 54.786 53.050 -0.005 0.000 0.896 3 N CB 0.711 39.189 38.487 -0.015 0.000 0.959 3 N HN -0.165 8.181 8.380 0.041 0.059 0.442 4 N N -1.847 116.957 118.700 0.174 0.000 2.476 4 N HA 0.625 5.709 4.740 0.249 -0.195 0.257 4 N C -1.467 174.232 175.510 0.315 0.000 0.970 4 N CA 0.008 53.210 53.050 0.253 0.000 0.938 4 N CB 1.702 40.314 38.487 0.208 0.000 1.144 4 N HN -0.502 7.933 8.380 0.197 0.063 0.500 5 I N 3.025 123.737 120.570 0.236 0.000 2.689 5 I HA 0.757 5.200 4.170 0.082 -0.224 0.299 5 I C -2.262 173.686 176.117 -0.282 0.000 1.059 5 I CA -1.390 59.941 61.300 0.051 0.000 1.055 5 I CB 4.857 42.895 38.000 0.063 0.000 1.243 5 I HN 0.948 9.290 8.210 0.220 0.000 0.425 6 L N 6.482 127.448 121.223 -0.429 0.000 2.372 6 L HA 0.580 4.671 4.340 -0.672 -0.154 0.274 6 L C -2.338 174.339 176.870 -0.322 0.000 0.988 6 L CA -1.433 53.039 54.840 -0.613 0.000 0.833 6 L CB 3.537 45.081 42.059 -0.858 0.000 1.236 6 L HN 0.156 8.240 8.230 -0.243 0.000 0.410 7 V N 7.688 127.442 119.914 -0.267 0.000 2.567 7 V HA 0.516 4.699 4.120 -0.236 -0.204 0.289 7 V C -0.982 174.987 176.094 -0.209 0.000 1.049 7 V CA -1.105 61.053 62.300 -0.237 0.000 0.969 7 V CB 1.172 32.841 31.823 -0.256 0.000 0.995 7 V HN 0.876 8.907 8.190 -0.265 0.000 0.471 8 V N 2.504 122.299 119.914 -0.198 0.000 2.760 8 V HA 0.887 5.169 4.120 -0.158 -0.257 0.309 8 V C -0.621 175.357 176.094 -0.194 0.000 1.077 8 V CA -2.137 60.059 62.300 -0.174 0.000 0.910 8 V CB 3.652 35.386 31.823 -0.149 0.000 1.008 8 V HN 0.688 8.659 8.190 -0.204 0.098 0.424 9 C N 3.427 122.598 119.300 -0.215 0.000 3.336 9 C HA 0.602 4.836 4.460 -0.376 0.000 0.352 9 C C -0.083 174.711 174.990 -0.325 0.000 1.567 9 C CA -3.587 55.269 59.018 -0.270 0.000 1.328 9 C CB 2.936 30.588 27.740 -0.147 0.000 1.922 9 C HN 0.156 8.278 8.230 -0.180 0.000 0.439 10 V N 1.739 121.467 119.914 -0.310 0.000 2.221 10 V HA -0.381 3.558 4.120 -0.301 0.000 0.242 10 V C 1.792 177.813 176.094 -0.120 0.000 1.041 10 V CA 4.450 66.610 62.300 -0.234 0.000 0.995 10 V CB 0.047 31.781 31.823 -0.149 0.000 0.635 10 V HN 0.168 8.235 8.190 -0.205 0.000 0.448 11 G N -5.812 102.956 108.800 -0.054 0.000 2.880 11 G HA2 -0.148 3.969 3.960 -0.002 0.000 0.209 11 G HA3 -0.148 3.856 3.960 0.073 0.000 0.209 11 G C -0.042 174.883 174.900 0.042 0.000 1.157 11 G CA -0.090 45.019 45.100 0.015 0.000 0.779 11 G HN 0.284 8.547 8.290 -0.044 0.000 0.539 12 N N -2.378 116.326 118.700 0.006 0.000 1.910 12 N HA -0.521 4.200 4.740 -0.031 0.000 0.214 12 N C 0.699 176.232 175.510 0.038 0.000 1.113 12 N CA 2.455 55.520 53.050 0.024 0.000 3.595 12 N CB -0.966 37.571 38.487 0.084 0.000 0.733 12 N HN -0.532 7.772 8.380 -0.038 0.053 0.352 13 I N -5.049 115.584 120.570 0.106 0.000 2.953 13 I HA -0.242 4.034 4.170 0.175 0.000 0.271 13 I C 0.557 176.694 176.117 0.034 0.000 1.286 13 I CA 2.294 63.663 61.300 0.114 0.000 1.449 13 I CB -0.249 37.844 38.000 0.155 0.000 1.086 13 I HN -0.199 7.989 8.210 0.122 0.095 0.483 14 C N -2.797 116.518 119.300 0.026 0.000 3.120 14 C HA 0.237 4.784 4.460 0.145 0.000 0.222 14 C C 1.363 176.346 174.990 -0.012 0.000 2.428 14 C CA -0.256 58.818 59.018 0.093 0.000 1.422 14 C CB 1.168 29.028 27.740 0.201 0.000 1.236 14 C HN -0.480 7.661 8.230 0.005 0.093 0.746 15 R N 1.761 122.223 120.500 -0.063 0.000 2.073 15 R HA -0.242 4.037 4.340 -0.102 0.000 0.229 15 R C 2.203 178.372 176.300 -0.219 0.000 1.120 15 R CA 3.751 59.771 56.100 -0.134 0.000 0.967 15 R CB -0.012 30.200 30.300 -0.148 0.000 0.862 15 R HN 0.298 8.539 8.270 -0.048 0.000 0.436 16 S N -0.161 115.407 115.700 -0.218 0.000 2.353 16 S HA -0.202 4.099 4.470 -0.282 0.000 0.222 16 S C -0.222 174.230 174.600 -0.247 0.000 1.035 16 S CA 5.330 63.384 58.200 -0.242 0.000 1.025 16 S CB -1.820 61.271 63.200 -0.182 0.000 0.902 16 S HN -0.592 7.612 8.310 -0.176 0.000 0.440 17 P HA -0.016 4.280 4.420 -0.207 0.000 0.219 17 P C 1.563 178.791 177.300 -0.121 0.000 1.150 17 P CA 2.597 65.521 63.100 -0.294 0.000 0.814 17 P CB -0.309 31.061 31.700 -0.549 0.000 0.787 18 T N 2.569 117.068 114.554 -0.093 0.000 2.708 18 T HA -0.408 3.976 4.350 0.057 0.000 0.266 18 T C 1.538 176.209 174.700 -0.050 0.000 1.037 18 T CA 5.388 67.478 62.100 -0.017 0.000 1.146 18 T CB -0.732 68.149 68.868 0.022 0.000 0.865 18 T HN -0.500 7.644 8.240 -0.128 0.019 0.435 19 A N 1.114 123.852 122.820 -0.137 0.000 1.902 19 A HA -0.348 4.057 4.320 0.142 0.000 0.217 19 A C 1.313 178.932 177.584 0.058 0.000 1.181 19 A CA 3.280 55.267 52.037 -0.083 0.000 0.623 19 A CB -0.955 17.683 19.000 -0.604 0.000 0.818 19 A HN 0.319 8.339 8.150 -0.218 0.000 0.443 20 E N -0.959 119.226 120.200 -0.025 0.000 2.049 20 E HA -0.489 3.880 4.350 0.031 0.000 0.198 20 E C 2.309 178.943 176.600 0.056 0.000 1.007 20 E CA 3.415 59.824 56.400 0.015 0.000 0.809 20 E CB 0.033 29.725 29.700 -0.012 0.000 0.749 20 E HN 0.087 8.386 8.360 -0.101 0.000 0.450 21 R N -2.887 117.639 120.500 0.043 0.000 2.090 21 R HA -0.168 4.200 4.340 0.047 0.000 0.228 21 R C 2.838 179.166 176.300 0.046 0.000 1.110 21 R CA 1.700 57.829 56.100 0.048 0.000 0.973 21 R CB -0.304 30.028 30.300 0.053 0.000 0.869 21 R HN -0.207 8.074 8.270 0.019 0.000 0.440 22 L N 0.603 121.867 121.223 0.068 0.000 2.046 22 L HA -0.355 3.974 4.340 -0.017 0.000 0.208 22 L C 2.026 178.990 176.870 0.157 0.000 1.077 22 L CA 3.494 58.382 54.840 0.080 0.000 0.747 22 L CB -0.395 41.744 42.059 0.133 0.000 0.896 22 L HN 0.135 8.407 8.230 0.071 0.000 0.432 23 L N -1.687 119.664 121.223 0.214 0.000 2.046 23 L HA -0.347 4.184 4.340 0.319 0.000 0.208 23 L C 2.690 179.673 176.870 0.187 0.000 1.077 23 L CA 2.855 57.842 54.840 0.245 0.000 0.747 23 L CB -1.318 40.878 42.059 0.227 0.000 0.896 23 L HN 0.235 8.591 8.230 0.210 0.000 0.432 24 Q N -1.948 117.921 119.800 0.114 0.000 2.124 24 Q HA -0.331 4.277 4.340 0.115 -0.199 0.202 24 Q C 3.063 179.077 176.000 0.023 0.000 0.977 24 Q CA 2.696 58.548 55.803 0.082 0.000 0.850 24 Q CB -0.212 28.561 28.738 0.058 0.000 0.901 24 Q HN -0.050 8.280 8.270 0.101 0.000 0.429 25 R N -0.805 119.652 120.500 -0.072 0.000 2.091 25 R HA -0.298 3.948 4.340 -0.155 0.000 0.238 25 R C 2.099 178.220 176.300 -0.299 0.000 1.136 25 R CA 2.945 58.898 56.100 -0.244 0.000 0.959 25 R CB 0.096 30.140 30.300 -0.426 0.000 0.856 25 R HN -0.061 8.000 8.270 -0.049 0.179 0.437 26 Y N -6.413 113.894 120.300 0.012 0.000 2.500 26 Y HA -0.031 4.461 4.550 -0.098 0.000 0.270 26 Y C 0.059 175.864 175.900 -0.159 0.000 1.134 26 Y CA 1.420 59.478 58.100 -0.070 0.000 1.293 26 Y CB 1.056 39.481 38.460 -0.058 0.000 1.063 26 Y HN -0.685 7.564 8.280 -0.052 0.000 0.534 27 H N -1.384 117.761 119.070 0.124 0.000 2.852 27 H HA 0.510 5.165 4.556 0.062 -0.062 0.274 27 H C -1.993 173.363 175.328 0.047 0.000 1.321 27 H CA -2.593 53.499 56.048 0.073 0.000 1.582 27 H CB 1.314 31.116 29.762 0.065 0.000 1.699 27 H HN -0.192 8.099 8.280 0.200 0.109 0.546 28 P HA -0.138 4.408 4.420 0.073 -0.082 0.219 28 P C -0.045 177.308 177.300 0.089 0.000 1.146 28 P CA 1.377 64.531 63.100 0.089 0.000 0.808 28 P CB 0.528 32.262 31.700 0.056 0.000 0.779 29 E N -4.379 115.885 120.200 0.106 0.000 2.489 29 E HA -0.101 4.281 4.350 0.052 0.000 0.193 29 E C -0.281 176.342 176.600 0.037 0.000 1.057 29 E CA -0.873 55.565 56.400 0.063 0.000 0.866 29 E CB -0.576 29.157 29.700 0.055 0.000 0.916 29 E HN 0.167 8.582 8.360 0.162 0.042 0.500 30 L N 1.693 122.947 121.223 0.052 0.000 2.380 30 L HA -0.119 4.209 4.340 -0.020 0.000 0.273 30 L C -0.685 176.222 176.870 0.062 0.000 1.138 30 L CA 0.174 55.032 54.840 0.030 0.000 0.832 30 L CB 0.881 42.974 42.059 0.056 0.000 1.124 30 L HN -0.562 7.552 8.230 0.099 0.176 0.454 31 K N 7.544 127.987 120.400 0.072 0.000 2.231 31 K HA 0.097 4.476 4.320 0.099 0.000 0.275 31 K C -2.134 174.549 176.600 0.137 0.000 1.105 31 K CA -1.321 55.032 56.287 0.110 0.000 0.931 31 K CB -0.638 31.934 32.500 0.119 0.000 1.296 31 K HN 0.518 8.884 8.250 0.061 -0.080 0.446 32 V N 5.437 125.413 119.914 0.103 0.000 2.604 32 V HA 0.862 5.229 4.120 0.032 -0.227 0.305 32 V C -1.040 175.071 176.094 0.030 0.000 1.043 32 V CA -2.161 60.172 62.300 0.054 0.000 0.888 32 V CB 3.601 35.459 31.823 0.058 0.000 0.995 32 V HN -0.179 8.068 8.190 0.095 0.000 0.429 33 E N 6.520 126.675 120.200 -0.074 0.000 2.456 33 E HA 0.510 5.023 4.350 0.020 -0.151 0.276 33 E C -2.134 174.389 176.600 -0.128 0.000 0.981 33 E CA -2.422 53.939 56.400 -0.066 0.000 0.814 33 E CB 4.310 33.991 29.700 -0.033 0.000 1.382 33 E HN 0.350 8.598 8.360 -0.187 0.000 0.459 34 S N -1.079 114.597 115.700 -0.041 0.000 2.571 34 S HA 0.837 5.413 4.470 -0.111 -0.172 0.284 34 S C -2.141 172.480 174.600 0.035 0.000 1.128 34 S CA -1.225 56.962 58.200 -0.021 0.000 0.970 34 S CB 3.177 66.396 63.200 0.032 0.000 1.039 34 S HN 0.105 8.434 8.310 0.033 0.000 0.485 35 A N 1.666 124.467 122.820 -0.031 0.000 2.524 35 A HA 0.887 5.434 4.320 0.035 -0.206 0.289 35 A C -2.357 175.201 177.584 -0.044 0.000 1.248 35 A CA -1.407 50.621 52.037 -0.016 0.000 0.712 35 A CB 3.560 22.532 19.000 -0.045 0.000 1.312 35 A HN 1.030 9.125 8.150 -0.092 0.000 0.441 36 G N -4.234 104.539 108.800 -0.045 0.000 2.696 36 G HA2 0.762 4.769 3.960 -0.127 0.000 0.295 36 G HA3 0.762 4.664 3.960 -0.066 0.018 0.295 36 G C -0.896 173.949 174.900 -0.091 0.000 1.398 36 G CA -0.305 44.745 45.100 -0.084 0.000 0.920 36 G HN 0.386 8.654 8.290 -0.025 0.007 0.492 37 L N 0.614 121.751 121.223 -0.143 0.000 2.217 37 L HA -0.001 4.283 4.340 -0.093 0.000 0.211 37 L C 0.869 177.686 176.870 -0.088 0.000 1.107 37 L CA 1.611 56.376 54.840 -0.125 0.000 0.783 37 L CB 0.793 42.739 42.059 -0.187 0.000 0.919 37 L HN 0.645 8.752 8.230 -0.205 0.000 0.442 38 G N -3.900 104.847 108.800 -0.088 0.000 4.904 38 G HA2 0.192 4.223 3.960 -0.046 0.000 0.265 38 G HA3 0.192 4.113 3.960 -0.066 0.000 0.265 38 G C -1.781 173.095 174.900 -0.041 0.000 1.227 38 G CA -0.525 44.539 45.100 -0.060 0.000 0.926 38 G HN -0.489 7.714 8.290 -0.109 0.021 0.581 39 A N 1.411 124.213 122.820 -0.030 0.000 2.448 39 A HA 0.078 4.398 4.320 -0.000 0.000 0.239 39 A C -0.197 177.393 177.584 0.010 0.000 1.080 39 A CA -0.347 51.687 52.037 -0.005 0.000 0.779 39 A CB 0.960 19.960 19.000 -0.001 0.000 1.026 39 A HN -0.093 8.305 8.150 -0.034 -0.268 0.499 40 L N 1.374 122.617 121.223 0.033 0.000 2.923 40 L HA 0.190 4.548 4.340 0.030 0.000 0.231 40 L C -0.757 176.128 176.870 0.025 0.000 1.300 40 L CA -1.711 53.152 54.840 0.039 0.000 1.184 40 L CB -0.927 41.172 42.059 0.068 0.000 1.511 40 L HN 0.229 8.488 8.230 0.048 0.000 0.448 41 V N 1.401 121.321 119.914 0.010 0.000 2.678 41 V HA -0.628 3.562 4.120 -0.011 -0.077 0.304 41 V C 1.095 177.183 176.094 -0.010 0.000 1.086 41 V CA 1.999 64.296 62.300 -0.005 0.000 1.246 41 V CB 0.183 32.002 31.823 -0.007 0.000 0.861 41 V HN -0.442 7.700 8.190 0.008 0.052 0.491 42 G N 7.467 116.249 108.800 -0.030 0.000 2.279 42 G HA2 -0.368 3.566 3.960 -0.044 0.000 0.223 42 G HA3 -0.368 3.581 3.960 -0.019 0.000 0.223 42 G C -0.566 174.316 174.900 -0.030 0.000 1.015 42 G CA -0.345 44.736 45.100 -0.032 0.000 0.621 42 G HN 0.432 8.692 8.290 -0.049 0.000 0.506 43 K N 2.430 122.824 120.400 -0.009 0.000 2.319 43 K HA 0.063 4.388 4.320 0.009 0.000 0.265 43 K C -0.023 176.580 176.600 0.006 0.000 1.000 43 K CA 0.401 56.695 56.287 0.013 0.000 0.943 43 K CB 0.897 33.425 32.500 0.046 0.000 0.950 43 K HN -0.111 8.069 8.250 0.001 0.070 0.485 44 G N -1.066 107.754 108.800 0.033 0.000 2.553 44 G HA2 0.210 4.400 3.960 0.021 0.000 0.278 44 G HA3 0.210 4.204 3.960 0.057 0.000 0.278 44 G C -1.357 173.666 174.900 0.206 0.000 1.349 44 G CA -1.310 43.834 45.100 0.073 0.000 1.037 44 G HN 0.010 8.318 8.290 0.031 0.000 0.508 45 A N -1.267 121.709 122.820 0.260 0.000 2.466 45 A HA -0.249 4.336 4.320 0.226 -0.129 0.238 45 A C -0.434 177.204 177.584 0.091 0.000 1.074 45 A CA 0.098 52.249 52.037 0.191 0.000 0.774 45 A CB 0.770 19.838 19.000 0.112 0.000 1.015 45 A HN 0.210 8.479 8.150 0.199 0.000 0.498 46 D N 2.820 123.262 120.400 0.069 0.000 2.425 46 D HA 0.115 4.770 4.640 0.025 0.000 0.247 46 D C 0.257 176.516 176.300 -0.068 0.000 1.147 46 D CA -1.087 52.926 54.000 0.021 0.000 0.879 46 D CB 1.978 42.827 40.800 0.082 0.000 1.179 46 D HN 0.112 8.438 8.370 0.082 0.094 0.456 47 P HA -0.208 4.158 4.420 -0.091 0.000 0.217 47 P C 0.927 178.083 177.300 -0.239 0.000 1.148 47 P CA 2.379 65.398 63.100 -0.135 0.000 0.828 47 P CB 0.355 31.983 31.700 -0.119 0.000 0.783 48 T N -1.080 113.203 114.554 -0.452 0.000 2.896 48 T HA -0.181 3.874 4.350 -0.492 0.000 0.263 48 T C 1.118 175.435 174.700 -0.637 0.000 1.050 48 T CA 4.554 66.196 62.100 -0.763 0.000 1.140 48 T CB -0.819 67.106 68.868 -1.571 0.000 0.877 48 T HN 0.326 8.644 8.240 -0.455 -0.350 0.457 49 A N 1.767 124.334 122.820 -0.421 0.000 1.902 49 A HA -0.358 4.108 4.320 0.245 0.000 0.217 49 A C 1.574 179.171 177.584 0.021 0.000 1.181 49 A CA 3.053 55.115 52.037 0.043 0.000 0.623 49 A CB -0.822 18.293 19.000 0.192 0.000 0.818 49 A HN -0.678 7.371 8.150 -0.420 -0.151 0.443 50 I N -1.955 118.594 120.570 -0.036 0.000 2.163 50 I HA -0.637 3.543 4.170 0.018 0.000 0.243 50 I C 2.079 178.164 176.117 -0.052 0.000 1.085 50 I CA 4.430 65.717 61.300 -0.022 0.000 1.347 50 I CB -0.244 37.739 38.000 -0.029 0.000 1.044 50 I HN 0.444 8.613 8.210 -0.069 0.000 0.408 51 S N 0.182 115.819 115.700 -0.105 0.000 2.348 51 S HA -0.329 4.084 4.470 -0.096 0.000 0.221 51 S C 1.986 176.516 174.600 -0.116 0.000 1.033 51 S CA 4.549 62.681 58.200 -0.114 0.000 1.010 51 S CB -0.293 62.819 63.200 -0.146 0.000 0.891 51 S HN -0.103 7.943 8.310 -0.146 0.176 0.442 52 V N -2.215 117.635 119.914 -0.106 0.000 2.515 52 V HA -0.381 3.637 4.120 -0.170 0.000 0.250 52 V C 1.380 177.311 176.094 -0.271 0.000 1.058 52 V CA 3.275 65.486 62.300 -0.148 0.000 1.064 52 V CB -0.401 31.404 31.823 -0.030 0.000 0.675 52 V HN -0.150 7.980 8.190 -0.101 0.000 0.461 53 A N -0.622 122.133 122.820 -0.109 0.000 1.898 53 A HA -0.294 3.986 4.320 -0.066 0.000 0.216 53 A C 1.956 179.523 177.584 -0.029 0.000 1.181 53 A CA 2.962 54.996 52.037 -0.005 0.000 0.620 53 A CB -0.811 18.285 19.000 0.160 0.000 0.819 53 A HN 0.168 8.311 8.150 -0.012 0.000 0.442 54 A N -1.177 121.612 122.820 -0.052 0.000 1.969 54 A HA -0.181 4.124 4.320 -0.024 0.000 0.218 54 A C 2.684 180.202 177.584 -0.109 0.000 1.169 54 A CA 2.338 54.342 52.037 -0.056 0.000 0.635 54 A CB -0.439 18.529 19.000 -0.054 0.000 0.810 54 A HN 0.401 8.415 8.150 -0.053 0.105 0.445 55 E N -2.303 117.782 120.200 -0.191 0.000 2.333 55 E HA -0.258 3.952 4.350 -0.234 0.000 0.198 55 E C 0.720 177.020 176.600 -0.500 0.000 1.007 55 E CA 2.052 58.261 56.400 -0.317 0.000 0.845 55 E CB 0.120 29.604 29.700 -0.360 0.000 0.766 55 E HN -0.102 8.149 8.360 -0.182 0.000 0.507 56 H N -3.583 115.390 119.070 -0.160 0.000 2.581 56 H HA 0.385 4.914 4.556 -0.045 0.000 0.275 56 H C -1.461 173.856 175.328 -0.018 0.000 1.126 56 H CA -0.905 55.095 56.048 -0.080 0.000 1.097 56 H CB -0.019 29.689 29.762 -0.091 0.000 1.626 56 H HN -0.586 7.426 8.280 -0.155 0.175 0.565 57 Q N -4.531 115.286 119.800 0.029 0.000 2.451 57 Q HA -0.456 3.937 4.340 0.005 -0.050 0.305 57 Q C -1.670 174.361 176.000 0.052 0.000 1.345 57 Q CA 0.919 56.738 55.803 0.026 0.000 0.854 57 Q CB -2.836 25.910 28.738 0.014 0.000 1.162 57 Q HN 0.008 8.044 8.270 -0.036 0.213 0.440 58 L N -2.754 118.518 121.223 0.081 0.000 2.342 58 L HA 0.322 4.698 4.340 0.059 0.000 0.271 58 L C -1.691 175.222 176.870 0.073 0.000 1.008 58 L CA -1.206 53.688 54.840 0.090 0.000 0.818 58 L CB 2.725 44.885 42.059 0.168 0.000 1.296 58 L HN -0.157 7.992 8.230 0.079 0.128 0.427 59 S N 5.509 121.244 115.700 0.057 0.000 2.594 59 S HA 0.305 4.799 4.470 0.041 0.000 0.322 59 S C -0.218 174.415 174.600 0.056 0.000 1.085 59 S CA -1.116 57.111 58.200 0.046 0.000 1.116 59 S CB 0.800 64.019 63.200 0.031 0.000 0.979 59 S HN 0.271 8.611 8.310 0.050 0.000 0.465 60 L N 5.624 126.884 121.223 0.061 0.000 2.747 60 L HA -0.001 4.377 4.340 0.064 0.000 0.248 60 L C -0.445 176.473 176.870 0.080 0.000 1.191 60 L CA -0.556 54.323 54.840 0.065 0.000 1.003 60 L CB -1.178 40.914 42.059 0.055 0.000 1.235 60 L HN 0.686 8.950 8.230 0.058 0.000 0.426 61 E N 0.166 120.404 120.200 0.063 0.000 2.413 61 E HA -0.214 4.168 4.350 0.054 0.000 0.263 61 E C 1.457 178.099 176.600 0.070 0.000 1.015 61 E CA 0.894 57.328 56.400 0.057 0.000 0.916 61 E CB 0.492 30.214 29.700 0.037 0.000 0.947 61 E HN -0.944 7.319 8.360 0.054 0.129 0.440 62 G N 3.598 112.434 108.800 0.060 0.000 2.168 62 G HA2 -0.418 3.555 3.960 0.023 0.000 0.263 62 G HA3 -0.418 3.563 3.960 0.036 0.000 0.263 62 G C -0.722 174.207 174.900 0.049 0.000 0.977 62 G CA 0.702 45.828 45.100 0.042 0.000 0.659 62 G HN 0.536 8.857 8.290 0.050 0.000 0.533 63 H N -0.344 118.736 119.070 0.016 0.000 2.972 63 H HA -0.142 4.423 4.556 0.014 0.000 0.343 63 H C -1.220 174.115 175.328 0.013 0.000 1.054 63 H CA 1.327 57.384 56.048 0.015 0.000 1.412 63 H CB 0.965 30.737 29.762 0.017 0.000 1.385 63 H HN -0.678 7.651 8.280 0.185 0.063 0.600 64 C N 6.659 125.447 119.300 -0.855 0.000 2.431 64 C HA 0.489 4.855 4.460 -0.437 -0.168 0.321 64 C C -2.105 172.429 174.990 -0.760 0.000 1.202 64 C CA -3.031 55.622 59.018 -0.608 0.000 1.398 64 C CB 2.663 30.250 27.740 -0.254 0.000 2.047 64 C HN 0.087 7.815 8.230 -0.837 0.000 0.465 65 A N 6.298 128.871 122.820 -0.410 0.000 2.445 65 A HA -0.072 4.399 4.320 0.035 -0.130 0.242 65 A C -1.527 176.019 177.584 -0.064 0.000 1.075 65 A CA 0.446 52.433 52.037 -0.084 0.000 0.777 65 A CB 0.720 19.755 19.000 0.059 0.000 1.013 65 A HN 0.797 8.785 8.150 -0.271 0.000 0.493 66 R N 0.536 121.031 120.500 -0.009 0.000 2.510 66 R HA 0.300 4.631 4.340 -0.016 0.000 0.287 66 R C -1.670 174.629 176.300 -0.001 0.000 1.084 66 R CA -0.741 55.353 56.100 -0.009 0.000 0.934 66 R CB 4.257 34.556 30.300 -0.002 0.000 1.201 66 R HN 0.866 9.615 8.270 0.033 -0.459 0.431 67 Q N 5.211 125.008 119.800 -0.005 0.000 2.244 67 Q HA -0.079 4.420 4.340 -0.017 -0.170 0.278 67 Q C -0.363 175.634 176.000 -0.006 0.000 1.093 67 Q CA 0.530 56.327 55.803 -0.010 0.000 0.916 67 Q CB -0.162 28.571 28.738 -0.009 0.000 1.159 67 Q HN 0.299 8.566 8.270 -0.005 0.000 0.384 68 I N 5.453 126.014 120.570 -0.016 0.000 2.752 68 I HA -0.095 4.079 4.170 0.007 0.000 0.287 68 I C -1.500 174.615 176.117 -0.003 0.000 1.188 68 I CA 1.353 62.647 61.300 -0.009 0.000 1.427 68 I CB 0.727 38.709 38.000 -0.031 0.000 1.365 68 I HN 0.440 8.632 8.210 -0.030 0.000 0.585 69 S N 5.958 121.665 115.700 0.012 0.000 2.651 69 S HA 0.303 4.775 4.470 0.003 0.000 0.279 69 S C 0.365 174.976 174.600 0.018 0.000 1.148 69 S CA -1.587 56.620 58.200 0.011 0.000 0.837 69 S CB 2.526 65.733 63.200 0.013 0.000 1.138 69 S HN -0.469 7.857 8.310 0.026 0.000 0.478 70 R N 2.058 122.565 120.500 0.013 0.000 2.105 70 R HA -0.365 3.985 4.340 0.016 0.000 0.239 70 R C 1.587 177.900 176.300 0.022 0.000 1.135 70 R CA 4.084 60.193 56.100 0.015 0.000 0.967 70 R CB -0.303 30.002 30.300 0.008 0.000 0.861 70 R HN 0.678 8.953 8.270 0.008 0.000 0.442 71 R N -3.171 117.341 120.500 0.020 0.000 2.081 71 R HA -0.314 4.033 4.340 0.012 0.000 0.235 71 R C 2.181 178.505 176.300 0.039 0.000 1.131 71 R CA 2.889 59.000 56.100 0.019 0.000 0.960 71 R CB -1.045 29.261 30.300 0.010 0.000 0.856 71 R HN 0.043 8.322 8.270 0.016 0.000 0.436 72 L N -0.463 120.800 121.223 0.066 0.000 2.046 72 L HA -0.275 4.160 4.340 0.159 0.000 0.208 72 L C 1.949 178.931 176.870 0.186 0.000 1.077 72 L CA 3.097 58.023 54.840 0.143 0.000 0.747 72 L CB -0.316 41.826 42.059 0.138 0.000 0.896 72 L HN -0.662 7.599 8.230 0.051 0.000 0.432 73 C N -2.512 116.851 119.300 0.106 0.000 2.425 73 C HA -0.426 4.104 4.460 0.117 0.000 0.277 73 C C 2.544 177.592 174.990 0.098 0.000 1.280 73 C CA 4.354 63.429 59.018 0.095 0.000 1.744 73 C CB -0.576 27.189 27.740 0.043 0.000 1.989 73 C HN 0.101 8.305 8.230 0.069 0.067 0.491 74 R N -1.899 118.637 120.500 0.060 0.000 2.148 74 R HA -0.234 4.125 4.340 0.033 0.000 0.227 74 R C 1.214 177.518 176.300 0.007 0.000 1.103 74 R CA 2.571 58.689 56.100 0.031 0.000 0.983 74 R CB -0.382 29.924 30.300 0.009 0.000 0.874 74 R HN -0.224 8.075 8.270 0.049 0.000 0.451 75 N N -3.226 115.465 118.700 -0.015 0.000 2.381 75 N HA -0.137 4.492 4.740 -0.186 0.000 0.182 75 N C -0.593 174.682 175.510 -0.392 0.000 1.025 75 N CA 1.945 54.862 53.050 -0.222 0.000 0.888 75 N CB 0.878 39.168 38.487 -0.327 0.000 0.965 75 N HN -0.528 7.734 8.380 0.045 0.145 0.438 76 Y N -5.244 115.064 120.300 0.013 0.000 2.621 76 Y HA 0.132 4.700 4.550 0.031 0.000 0.334 76 Y C -1.240 174.676 175.900 0.027 0.000 1.074 76 Y CA -0.789 57.325 58.100 0.024 0.000 1.149 76 Y CB 2.844 41.316 38.460 0.020 0.000 1.302 76 Y HN -0.912 7.461 8.280 0.221 0.039 0.501 77 D N -1.623 118.906 120.400 0.215 0.000 2.398 77 D HA 0.152 4.853 4.640 0.102 0.000 0.210 77 D C -0.949 175.420 176.300 0.115 0.000 1.094 77 D CA -0.447 53.637 54.000 0.141 0.000 0.839 77 D CB 2.519 43.406 40.800 0.146 0.000 0.963 77 D HN -0.065 8.467 8.370 0.271 0.000 0.506 78 L N -1.665 119.628 121.223 0.117 0.000 2.505 78 L HA 0.324 4.759 4.340 -0.038 -0.118 0.266 78 L C -2.950 173.908 176.870 -0.021 0.000 0.954 78 L CA -0.710 54.140 54.840 0.015 0.000 0.852 78 L CB 2.731 44.816 42.059 0.044 0.000 1.282 78 L HN -0.778 7.557 8.230 0.175 0.000 0.403 79 I N 5.029 125.558 120.570 -0.068 0.000 2.377 79 I HA 0.655 4.906 4.170 -0.120 -0.153 0.293 79 I C -2.036 173.991 176.117 -0.150 0.000 0.987 79 I CA -2.591 58.650 61.300 -0.097 0.000 1.185 79 I CB 1.053 39.019 38.000 -0.056 0.000 1.341 79 I HN 0.724 8.888 8.210 -0.077 0.000 0.455 80 L N 7.665 128.775 121.223 -0.188 0.000 2.381 80 L HA 1.013 5.416 4.340 -0.225 -0.197 0.268 80 L C -1.977 174.794 176.870 -0.165 0.000 0.997 80 L CA -1.659 53.043 54.840 -0.230 0.000 0.818 80 L CB 4.382 46.228 42.059 -0.354 0.000 1.310 80 L HN 0.768 8.885 8.230 -0.188 0.000 0.416 81 T N 2.310 116.805 114.554 -0.098 0.000 2.626 81 T HA 0.625 5.040 4.350 -0.134 -0.146 0.299 81 T C -1.285 173.411 174.700 -0.006 0.000 1.181 81 T CA -1.912 60.154 62.100 -0.057 0.000 1.053 81 T CB 1.587 70.475 68.868 0.032 0.000 1.566 81 T HN 0.359 8.568 8.240 -0.051 0.000 0.486 82 M N -1.489 118.142 119.600 0.053 0.000 2.279 82 M HA 0.256 4.808 4.480 0.120 0.000 0.306 82 M C -1.919 174.394 176.300 0.022 0.000 0.965 82 M CA -0.262 55.071 55.300 0.055 0.000 1.038 82 M CB 2.446 35.044 32.600 -0.004 0.000 1.636 82 M HN 0.721 9.105 8.290 0.156 0.000 0.574 83 E N -1.445 118.722 120.200 -0.056 0.000 2.331 83 E HA 0.270 4.543 4.350 -0.127 0.000 0.275 83 E C -0.777 175.713 176.600 -0.184 0.000 0.895 83 E CA -0.777 55.487 56.400 -0.226 0.000 0.753 83 E CB 3.898 33.246 29.700 -0.585 0.000 1.216 83 E HN -0.699 7.679 8.360 0.031 0.000 0.434 84 K N 3.782 124.106 120.400 -0.127 0.000 2.217 84 K HA -0.323 3.973 4.320 -0.040 0.000 0.202 84 K C 1.868 178.417 176.600 -0.085 0.000 1.051 84 K CA 4.047 60.291 56.287 -0.073 0.000 0.952 84 K CB 0.101 32.573 32.500 -0.046 0.000 0.736 84 K HN 0.698 9.265 8.250 -0.123 -0.391 0.453 85 R N -2.269 118.140 120.500 -0.152 0.000 2.105 85 R HA -0.323 3.985 4.340 -0.054 0.000 0.239 85 R C 2.533 178.824 176.300 -0.015 0.000 1.135 85 R CA 2.970 59.005 56.100 -0.108 0.000 0.967 85 R CB -0.785 29.432 30.300 -0.138 0.000 0.861 85 R HN -0.264 7.882 8.270 -0.206 0.000 0.442 86 H N 0.135 119.187 119.070 -0.029 0.000 2.403 86 H HA -0.041 4.493 4.556 -0.036 0.000 0.298 86 H C 2.256 177.562 175.328 -0.035 0.000 1.059 86 H CA 0.913 56.939 56.048 -0.036 0.000 1.363 86 H CB -0.345 29.389 29.762 -0.047 0.000 1.410 86 H HN -0.546 7.418 8.280 -0.305 0.134 0.528 87 I N 0.124 120.736 120.570 0.071 0.000 2.151 87 I HA -0.563 3.619 4.170 0.020 0.000 0.243 87 I C 2.025 178.151 176.117 0.015 0.000 1.080 87 I CA 4.549 65.863 61.300 0.023 0.000 1.339 87 I CB -0.440 37.560 38.000 -0.000 0.000 1.039 87 I HN -0.421 7.813 8.210 0.041 0.000 0.409 88 E N 0.046 120.254 120.200 0.012 0.000 2.051 88 E HA -0.356 3.994 4.350 -0.001 0.000 0.192 88 E C 2.175 178.783 176.600 0.013 0.000 0.991 88 E CA 3.294 59.698 56.400 0.006 0.000 0.799 88 E CB -0.423 29.277 29.700 0.000 0.000 0.748 88 E HN -0.232 8.132 8.360 0.007 0.000 0.449 89 R N -0.792 119.725 120.500 0.028 0.000 2.081 89 R HA -0.239 4.108 4.340 0.012 0.000 0.235 89 R C 2.863 179.168 176.300 0.008 0.000 1.131 89 R CA 2.817 58.929 56.100 0.020 0.000 0.960 89 R CB -0.410 29.907 30.300 0.029 0.000 0.856 89 R HN -0.623 7.676 8.270 0.049 0.000 0.436 90 L N -0.440 120.789 121.223 0.010 0.000 2.093 90 L HA -0.276 4.059 4.340 -0.007 0.000 0.208 90 L C 1.979 178.847 176.870 -0.003 0.000 1.085 90 L CA 3.136 57.975 54.840 -0.002 0.000 0.755 90 L CB -0.255 41.800 42.059 -0.006 0.000 0.904 90 L HN 0.216 8.461 8.230 0.025 0.000 0.435 91 C N -1.448 117.850 119.300 -0.003 0.000 2.425 91 C HA -0.375 4.081 4.460 -0.007 0.000 0.277 91 C C 1.869 176.857 174.990 -0.003 0.000 1.280 91 C CA 4.534 63.549 59.018 -0.005 0.000 1.744 91 C CB -0.791 26.944 27.740 -0.007 0.000 1.989 91 C HN 0.436 8.666 8.230 0.001 0.000 0.491 92 E N -0.045 120.154 120.200 -0.002 0.000 2.072 92 E HA -0.245 4.104 4.350 -0.002 0.000 0.191 92 E C 1.693 178.292 176.600 -0.002 0.000 0.985 92 E CA 2.446 58.845 56.400 -0.002 0.000 0.801 92 E CB -0.224 29.476 29.700 -0.001 0.000 0.750 92 E HN -0.573 7.709 8.360 -0.000 0.078 0.452 93 M N -2.367 117.231 119.600 -0.002 0.000 2.175 93 M HA -0.210 4.268 4.480 -0.002 0.000 0.264 93 M C 0.460 176.760 176.300 0.000 0.000 1.063 93 M CA 2.265 57.563 55.300 -0.002 0.000 1.119 93 M CB 1.234 33.831 32.600 -0.004 0.000 1.377 93 M HN -0.265 8.024 8.290 -0.002 0.000 0.415 94 A N -3.834 118.987 122.820 0.000 0.000 3.127 94 A HA 0.581 5.012 4.320 0.003 -0.109 0.319 94 A C -2.320 175.265 177.584 0.000 0.000 1.104 94 A CA -2.687 49.351 52.037 0.003 0.000 0.802 94 A CB -0.163 18.842 19.000 0.008 0.000 1.193 94 A HN -0.172 7.978 8.150 -0.001 0.000 0.479 95 P HA -0.188 4.311 4.420 -0.004 -0.082 0.217 95 P C 0.752 178.051 177.300 -0.002 0.000 1.148 95 P CA 2.108 65.206 63.100 -0.003 0.000 0.828 95 P CB 0.062 31.760 31.700 -0.002 0.000 0.783 96 E N -4.405 115.795 120.200 0.000 0.000 2.401 96 E HA -0.214 4.136 4.350 0.000 0.000 0.199 96 E C 0.485 177.086 176.600 0.002 0.000 1.023 96 E CA 2.509 58.910 56.400 0.002 0.000 0.859 96 E CB -1.350 28.353 29.700 0.004 0.000 0.780 96 E HN 0.463 8.804 8.360 0.001 0.020 0.523 97 M N -3.107 116.494 119.600 0.001 0.000 2.346 97 M HA 0.337 4.817 4.480 -0.000 0.000 0.280 97 M C 1.134 177.427 176.300 -0.012 0.000 1.075 97 M CA -1.768 53.531 55.300 -0.001 0.000 0.989 97 M CB 1.029 33.633 32.600 0.007 0.000 1.447 97 M HN -0.121 7.988 8.290 0.001 0.181 0.511 98 R N 1.637 122.130 120.500 -0.013 0.000 2.127 98 R HA -0.154 4.175 4.340 -0.018 0.000 0.238 98 R C 2.104 178.388 176.300 -0.028 0.000 1.134 98 R CA 3.308 59.398 56.100 -0.018 0.000 0.975 98 R CB -0.916 29.375 30.300 -0.014 0.000 0.865 98 R HN -0.413 7.729 8.270 -0.008 0.123 0.447 99 G N -2.608 106.175 108.800 -0.029 0.000 2.920 99 G HA2 -0.043 3.891 3.960 -0.044 0.000 0.208 99 G HA3 -0.043 3.898 3.960 -0.033 0.000 0.208 99 G C -0.238 174.628 174.900 -0.058 0.000 1.159 99 G CA 0.355 45.431 45.100 -0.040 0.000 0.784 99 G HN 0.501 8.759 8.290 -0.021 0.019 0.535 100 K N -1.805 118.563 120.400 -0.054 0.000 2.477 100 K HA 0.286 4.548 4.320 -0.096 0.000 0.208 100 K C -1.683 174.873 176.600 -0.073 0.000 1.117 100 K CA -0.502 55.744 56.287 -0.068 0.000 1.039 100 K CB 1.846 34.323 32.500 -0.039 0.000 0.937 100 K HN -0.049 7.979 8.250 -0.040 0.198 0.570 101 V N 0.743 120.619 119.914 -0.062 0.000 2.498 101 V HA 0.348 4.656 4.120 -0.072 -0.231 0.279 101 V C -0.335 175.715 176.094 -0.073 0.000 1.048 101 V CA -0.814 61.449 62.300 -0.062 0.000 0.967 101 V CB -0.107 31.693 31.823 -0.038 0.000 0.988 101 V HN -0.677 7.480 8.190 -0.055 0.000 0.473 102 M N 3.506 123.064 119.600 -0.070 0.000 2.755 102 M HA 0.309 4.751 4.480 -0.064 0.000 0.273 102 M C -2.044 174.279 176.300 0.037 0.000 1.278 102 M CA -1.497 53.778 55.300 -0.041 0.000 0.819 102 M CB 4.811 37.389 32.600 -0.037 0.000 1.694 102 M HN 0.363 8.600 8.290 -0.088 0.000 0.460 103 L N -5.077 116.231 121.223 0.142 0.000 2.322 103 L HA 0.710 5.230 4.340 0.155 -0.087 0.269 103 L C 0.478 177.651 176.870 0.505 0.000 1.012 103 L CA -1.514 53.461 54.840 0.225 0.000 0.815 103 L CB 2.568 44.721 42.059 0.155 0.000 1.295 103 L HN -0.046 8.254 8.230 0.116 0.000 0.438 104 F N 2.574 122.669 119.950 0.241 0.000 2.091 104 F HA -0.241 4.652 4.527 0.610 0.000 0.299 104 F C 1.436 177.544 175.800 0.513 0.000 1.103 104 F CA 2.967 61.222 58.000 0.425 0.000 1.228 104 F CB -0.128 38.982 39.000 0.182 0.000 0.984 104 F HN 0.825 9.301 8.300 0.462 0.101 0.477 105 G N -5.646 103.404 108.800 0.416 0.000 3.124 105 G HA2 -0.144 3.961 3.960 0.241 0.000 0.212 105 G HA3 -0.144 4.131 3.960 0.186 -0.204 0.212 105 G C 0.707 175.682 174.900 0.125 0.000 1.181 105 G CA -0.108 45.136 45.100 0.240 0.000 0.803 105 G HN 0.243 8.765 8.290 0.387 0.000 0.529 106 H N 3.890 122.939 119.070 -0.036 0.000 2.321 106 H HA -0.334 4.112 4.556 -0.184 0.000 0.295 106 H C 1.455 176.567 175.328 -0.360 0.000 1.102 106 H CA 4.521 60.386 56.048 -0.305 0.000 1.266 106 H CB 0.184 29.611 29.762 -0.558 0.000 1.363 106 H HN -0.270 7.999 8.280 0.307 0.195 0.492 107 W N -3.462 117.708 121.300 -0.216 0.000 2.961 107 W HA -0.053 4.360 4.660 -0.411 0.000 0.240 107 W C -0.160 176.243 176.519 -0.193 0.000 1.305 107 W CA 0.032 57.201 57.345 -0.294 0.000 1.465 107 W CB -0.234 29.053 29.460 -0.289 0.000 1.135 107 W HN -0.315 7.583 8.180 -0.469 0.000 0.688 108 D N -0.378 120.030 120.400 0.013 0.000 2.739 108 D HA 0.090 4.735 4.640 0.008 0.000 0.335 108 D C -0.840 175.445 176.300 -0.026 0.000 1.216 108 D CA -1.202 52.806 54.000 0.014 0.000 0.808 108 D CB -0.833 40.000 40.800 0.054 0.000 1.121 108 D HN -0.369 7.761 8.370 -0.033 0.220 0.499 109 N N 1.386 120.042 118.700 -0.074 0.000 2.721 109 N HA -0.406 4.271 4.740 -0.105 0.000 0.249 109 N C -0.725 174.745 175.510 -0.067 0.000 1.072 109 N CA 1.319 54.323 53.050 -0.076 0.000 0.710 109 N CB -0.799 37.663 38.487 -0.042 0.000 0.993 109 N HN 0.427 8.752 8.380 -0.093 0.000 0.547 110 E N -9.001 111.144 120.200 -0.092 0.000 2.403 110 E HA -0.571 3.884 4.350 -0.011 -0.111 0.241 110 E C -0.910 175.692 176.600 0.003 0.000 1.201 110 E CA 1.164 57.545 56.400 -0.032 0.000 0.721 110 E CB -2.218 27.471 29.700 -0.018 0.000 1.245 110 E HN -0.477 7.771 8.360 -0.163 0.014 0.392 111 C N -1.105 118.202 119.300 0.012 0.000 2.653 111 C HA -0.225 4.241 4.460 0.010 0.000 0.421 111 C C -0.638 174.378 174.990 0.044 0.000 1.334 111 C CA 2.494 61.526 59.018 0.023 0.000 1.885 111 C CB 0.653 28.410 27.740 0.029 0.000 2.645 111 C HN -0.222 7.891 8.230 0.008 0.122 0.601 112 E N 4.644 124.857 120.200 0.022 0.000 2.250 112 E HA 0.670 5.160 4.350 0.045 -0.112 0.265 112 E C -1.159 175.453 176.600 0.019 0.000 1.033 112 E CA -1.805 54.605 56.400 0.016 0.000 0.888 112 E CB 2.178 31.858 29.700 -0.033 0.000 1.151 112 E HN -0.006 8.358 8.360 0.007 0.000 0.412 113 I N -0.704 119.876 120.570 0.017 0.000 2.530 113 I HA 0.457 4.644 4.170 0.029 0.000 0.297 113 I C -2.109 174.004 176.117 -0.006 0.000 1.011 113 I CA -3.212 58.102 61.300 0.023 0.000 1.107 113 I CB 1.474 39.505 38.000 0.053 0.000 1.285 113 I HN -0.041 8.175 8.210 0.010 0.000 0.436 114 P HA -0.103 4.304 4.420 -0.022 0.000 0.271 114 P C -1.708 175.574 177.300 -0.030 0.000 1.233 114 P CA -0.226 62.861 63.100 -0.021 0.000 0.795 114 P CB 0.617 32.304 31.700 -0.022 0.000 0.936 115 D N -0.566 119.816 120.400 -0.030 0.000 2.308 115 D HA 0.184 4.789 4.640 -0.059 0.000 0.242 115 D C -0.229 176.009 176.300 -0.103 0.000 1.059 115 D CA -3.294 50.680 54.000 -0.044 0.000 0.830 115 D CB 1.985 42.792 40.800 0.012 0.000 1.161 115 D HN -0.030 8.327 8.370 -0.022 0.000 0.494 116 P HA -0.062 4.135 4.420 -0.372 0.000 0.231 116 P C 0.446 177.546 177.300 -0.333 0.000 1.168 116 P CA 0.157 62.928 63.100 -0.547 0.000 0.779 116 P CB 0.601 31.457 31.700 -1.408 0.000 0.844 117 Y N 0.874 121.043 120.300 -0.219 0.000 2.046 117 Y HA -0.655 3.906 4.550 0.019 0.000 0.303 117 Y C -0.525 175.459 175.900 0.139 0.000 0.863 117 Y CA 3.565 61.654 58.100 -0.018 0.000 2.049 117 Y CB -1.083 37.373 38.460 -0.005 0.000 0.653 117 Y HN 0.057 8.608 8.280 0.010 -0.264 0.685 118 R N -1.166 119.197 120.500 -0.229 0.000 2.566 118 R HA 0.103 4.389 4.340 -0.091 0.000 0.388 118 R C -0.392 175.932 176.300 0.040 0.000 0.989 118 R CA -0.673 55.295 56.100 -0.219 0.000 1.164 118 R CB 0.785 30.740 30.300 -0.575 0.000 1.459 118 R HN 0.215 8.494 8.270 0.015 0.000 0.553 119 K N -0.457 120.009 120.400 0.109 0.000 2.136 119 K HA 0.028 4.398 4.320 0.083 0.000 0.237 119 K C 0.098 176.825 176.600 0.212 0.000 1.048 119 K CA 0.048 56.404 56.287 0.114 0.000 0.880 119 K CB 0.623 33.155 32.500 0.054 0.000 1.105 119 K HN -0.095 8.198 8.250 0.072 0.000 0.507 120 S N 0.147 115.938 115.700 0.150 0.000 2.580 120 S HA -0.152 4.383 4.470 0.107 0.000 0.266 120 S C 1.205 175.950 174.600 0.241 0.000 1.354 120 S CA 0.234 58.520 58.200 0.143 0.000 1.008 120 S CB 0.726 63.978 63.200 0.086 0.000 0.898 120 S HN 0.430 8.802 8.310 0.104 0.000 0.555 121 R N 2.144 122.734 120.500 0.150 0.000 2.159 121 R HA -0.352 4.115 4.340 0.212 0.000 0.237 121 R C 2.095 178.507 176.300 0.187 0.000 1.131 121 R CA 3.663 59.851 56.100 0.148 0.000 0.982 121 R CB -0.186 30.122 30.300 0.014 0.000 0.868 121 R HN 0.646 8.961 8.270 0.076 0.000 0.453 122 E N -2.423 117.857 120.200 0.133 0.000 2.110 122 E HA -0.266 4.147 4.350 0.105 0.000 0.193 122 E C 2.056 178.735 176.600 0.132 0.000 0.988 122 E CA 3.243 59.711 56.400 0.113 0.000 0.804 122 E CB -0.459 29.288 29.700 0.077 0.000 0.745 122 E HN 0.526 8.931 8.360 0.107 0.019 0.458 123 T N 1.642 116.278 114.554 0.136 0.000 2.737 123 T HA -0.314 4.068 4.350 0.054 0.000 0.265 123 T C 1.991 176.735 174.700 0.073 0.000 1.038 123 T CA 4.358 66.502 62.100 0.072 0.000 1.144 123 T CB -0.395 68.481 68.868 0.014 0.000 0.866 123 T HN -0.398 7.816 8.240 0.160 0.123 0.434 124 F N 1.002 120.992 119.950 0.067 0.000 2.126 124 F HA -0.389 4.195 4.527 0.096 0.000 0.299 124 F C 1.700 177.584 175.800 0.139 0.000 1.096 124 F CA 4.067 62.121 58.000 0.090 0.000 1.255 124 F CB -0.630 38.407 39.000 0.062 0.000 0.997 124 F HN -0.595 7.989 8.300 0.473 0.000 0.479 125 A N -2.774 120.223 122.820 0.295 0.000 2.014 125 A HA -0.323 4.169 4.320 0.286 0.000 0.218 125 A C 0.816 178.544 177.584 0.240 0.000 1.163 125 A CA 2.614 54.801 52.037 0.250 0.000 0.652 125 A CB -0.936 18.165 19.000 0.169 0.000 0.808 125 A HN 0.672 8.989 8.150 0.277 0.000 0.449 126 A N -0.444 122.479 122.820 0.172 0.000 1.874 126 A HA -0.199 4.201 4.320 0.134 0.000 0.214 126 A C 1.629 179.289 177.584 0.126 0.000 1.189 126 A CA 2.823 54.938 52.037 0.130 0.000 0.615 126 A CB -0.342 18.709 19.000 0.085 0.000 0.830 126 A HN -0.382 7.686 8.150 0.157 0.177 0.443 127 V N -2.423 117.553 119.914 0.104 0.000 2.407 127 V HA -0.419 3.742 4.120 0.068 0.000 0.248 127 V C 1.113 177.285 176.094 0.130 0.000 1.055 127 V CA 3.514 65.862 62.300 0.079 0.000 1.049 127 V CB -1.545 30.278 31.823 -0.000 0.000 0.662 127 V HN -0.005 8.235 8.190 0.083 0.000 0.455 128 Y N 1.940 122.296 120.300 0.092 0.000 2.128 128 Y HA -0.500 4.113 4.550 0.104 0.000 0.284 128 Y C 1.530 177.472 175.900 0.070 0.000 1.154 128 Y CA 4.729 62.889 58.100 0.099 0.000 1.149 128 Y CB -0.310 38.228 38.460 0.130 0.000 0.976 128 Y HN 0.425 8.792 8.280 0.327 0.109 0.505 129 T N 1.869 116.583 114.554 0.266 0.000 2.746 129 T HA -0.437 4.010 4.350 0.161 0.000 0.267 129 T C 1.744 176.494 174.700 0.082 0.000 1.039 129 T CA 5.080 67.277 62.100 0.162 0.000 1.142 129 T CB -0.499 68.466 68.868 0.162 0.000 0.866 129 T HN -0.193 8.232 8.240 0.308 0.000 0.444 130 L N 1.132 122.411 121.223 0.093 0.000 2.017 130 L HA -0.284 4.109 4.340 0.088 0.000 0.208 130 L C 1.616 178.566 176.870 0.132 0.000 1.073 130 L CA 2.693 57.592 54.840 0.100 0.000 0.745 130 L CB -1.263 40.858 42.059 0.104 0.000 0.894 130 L HN -0.153 8.142 8.230 0.109 0.000 0.432 131 L N -0.937 120.364 121.223 0.130 0.000 2.083 131 L HA -0.416 4.289 4.340 0.608 0.000 0.209 131 L C 2.153 179.110 176.870 0.144 0.000 1.083 131 L CA 4.126 59.127 54.840 0.268 0.000 0.752 131 L CB -0.714 41.399 42.059 0.090 0.000 0.899 131 L HN 0.474 8.642 8.230 0.075 0.107 0.433 132 E N -0.541 119.617 120.200 -0.070 0.000 2.031 132 E HA -0.414 3.913 4.350 -0.038 0.000 0.193 132 E C 2.131 178.735 176.600 0.005 0.000 0.994 132 E CA 3.533 59.897 56.400 -0.061 0.000 0.800 132 E CB 0.017 29.650 29.700 -0.112 0.000 0.752 132 E HN 0.293 8.457 8.360 -0.152 0.105 0.447 133 R N -2.053 118.446 120.500 -0.002 0.000 2.096 133 R HA -0.291 4.008 4.340 -0.068 0.000 0.235 133 R C 2.447 178.709 176.300 -0.063 0.000 1.127 133 R CA 3.299 59.379 56.100 -0.034 0.000 0.968 133 R CB -0.581 29.715 30.300 -0.008 0.000 0.861 133 R HN -0.393 7.886 8.270 0.015 0.000 0.440 134 S N 2.074 117.755 115.700 -0.031 0.000 2.368 134 S HA -0.242 4.248 4.470 0.032 0.000 0.225 134 S C 1.922 176.344 174.600 -0.298 0.000 1.030 134 S CA 4.078 62.223 58.200 -0.091 0.000 0.999 134 S CB -0.280 62.900 63.200 -0.033 0.000 0.844 134 S HN -0.167 8.163 8.310 0.034 0.000 0.459 135 A N 1.400 124.001 122.820 -0.364 0.000 1.933 135 A HA -0.244 3.863 4.320 -0.355 0.000 0.218 135 A C 1.952 179.477 177.584 -0.099 0.000 1.175 135 A CA 3.026 54.947 52.037 -0.195 0.000 0.628 135 A CB -0.770 18.308 19.000 0.131 0.000 0.814 135 A HN 0.533 8.455 8.150 -0.196 0.110 0.444 136 R N -1.929 118.427 120.500 -0.241 0.000 2.081 136 R HA -0.459 3.434 4.340 -0.744 0.000 0.235 136 R C 2.719 178.787 176.300 -0.387 0.000 1.131 136 R CA 4.109 59.916 56.100 -0.488 0.000 0.960 136 R CB -0.128 29.866 30.300 -0.509 0.000 0.856 136 R HN -0.119 7.976 8.270 -0.170 0.073 0.436 137 Q N -0.664 118.919 119.800 -0.362 0.000 2.079 137 Q HA -0.332 3.654 4.340 -0.590 0.000 0.200 137 Q C 2.589 178.033 176.000 -0.928 0.000 0.974 137 Q CA 3.129 58.560 55.803 -0.619 0.000 0.840 137 Q CB -0.169 28.253 28.738 -0.527 0.000 0.898 137 Q HN -0.092 7.951 8.270 -0.267 0.067 0.430 138 W N -0.458 120.555 121.300 -0.479 0.000 2.358 138 W HA -0.407 4.195 4.660 -0.096 0.000 0.303 138 W C 1.917 178.360 176.519 -0.127 0.000 1.208 138 W CA 4.030 61.289 57.345 -0.142 0.000 1.274 138 W CB -0.192 29.320 29.460 0.088 0.000 1.138 138 W HN 0.392 8.505 8.180 -0.112 0.000 0.515 139 A N -1.939 120.922 122.820 0.069 0.000 1.933 139 A HA -0.408 4.100 4.320 0.314 0.000 0.218 139 A C 1.958 179.521 177.584 -0.035 0.000 1.175 139 A CA 3.050 55.154 52.037 0.111 0.000 0.628 139 A CB -0.782 18.248 19.000 0.049 0.000 0.814 139 A HN 0.652 8.706 8.150 0.022 0.110 0.444 140 Q N -0.163 119.493 119.800 -0.241 0.000 2.084 140 Q HA -0.332 3.893 4.340 -0.193 0.000 0.202 140 Q C 2.172 178.007 176.000 -0.275 0.000 0.978 140 Q CA 2.535 58.174 55.803 -0.274 0.000 0.844 140 Q CB -0.569 27.949 28.738 -0.367 0.000 0.898 140 Q HN 0.254 8.226 8.270 -0.323 0.105 0.426 141 A N -0.559 121.994 122.820 -0.444 0.000 1.873 141 A HA -0.211 3.918 4.320 -0.319 0.000 0.215 141 A C 2.014 179.552 177.584 -0.076 0.000 1.186 141 A CA 2.525 54.349 52.037 -0.356 0.000 0.616 141 A CB -0.676 17.895 19.000 -0.715 0.000 0.823 141 A HN -0.332 7.433 8.150 -0.642 0.000 0.442 142 L N -2.304 118.897 121.223 -0.037 0.000 2.042 142 L HA -0.401 3.681 4.340 -0.430 0.000 0.210 142 L C 2.006 178.807 176.870 -0.114 0.000 1.076 142 L CA 3.009 57.734 54.840 -0.192 0.000 0.749 142 L CB 0.069 42.019 42.059 -0.182 0.000 0.893 142 L HN -0.047 8.188 8.230 0.008 0.000 0.432 143 N N -2.923 115.833 118.700 0.094 0.000 2.142 143 N HA -0.209 4.656 4.740 0.208 0.000 0.186 143 N C 0.764 176.282 175.510 0.012 0.000 1.023 143 N CA 2.191 55.325 53.050 0.140 0.000 0.852 143 N CB 0.676 39.231 38.487 0.113 0.000 0.998 143 N HN -0.240 8.107 8.380 0.122 0.105 0.424 144 A N -0.834 121.969 122.820 -0.028 0.000 2.495 144 A HA 0.095 4.402 4.320 -0.022 0.000 0.260 144 A C -1.012 176.566 177.584 -0.010 0.000 1.608 144 A CA -0.481 51.538 52.037 -0.030 0.000 0.834 144 A CB 0.552 19.517 19.000 -0.059 0.000 1.526 144 A HN -0.357 7.681 8.150 -0.050 0.082 0.578 145 E N -4.116 116.092 120.200 0.013 0.000 2.450 145 E HA -0.343 4.035 4.350 0.047 0.000 0.244 145 E C -1.131 175.496 176.600 0.045 0.000 1.226 145 E CA 0.983 57.414 56.400 0.051 0.000 0.720 145 E CB -2.268 27.500 29.700 0.113 0.000 1.254 145 E HN 0.141 8.502 8.360 0.002 0.000 0.399 146 Q N -1.621 118.189 119.800 0.017 0.000 2.373 146 Q HA -0.054 4.291 4.340 0.009 0.000 0.255 146 Q C -0.316 175.698 176.000 0.023 0.000 0.980 146 Q CA 0.600 56.410 55.803 0.012 0.000 0.882 146 Q CB 0.671 29.409 28.738 0.000 0.000 1.249 146 Q HN -0.064 8.180 8.270 0.010 0.032 0.438 147 V N 0.000 119.928 119.914 0.024 0.000 2.409 147 V HA 0.000 4.135 4.120 0.025 0.000 0.244 147 V CA 0.000 62.317 62.300 0.028 0.000 1.235 147 V CB 0.000 31.848 31.823 0.041 0.000 1.184 147 V HN 0.000 8.202 8.190 0.019 0.000 0.556