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 2oq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLSDYFPES SISVIHSAKD WQEAIDFSMV SLLDKNYISE NYIQAIKDST DATA SEQUENCE INNGPYYILA PGVAMPHARP ECGALKTGMS LTLLEQGVYF PGNDEPIKLL DATA SEQUENCE IGLSAADADS HIGAIQALSE LLCEEEILEQ LLTASSEKQL ADIISRG 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 4.526 4.480 0.076 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.702 32.600 0.169 0.000 1.302 2 R N 1.710 122.268 120.500 0.096 0.000 2.480 2 R HA -0.115 4.438 4.340 0.070 -0.171 0.303 2 R C 1.182 177.596 176.300 0.190 0.000 0.985 2 R CA -0.237 55.919 56.100 0.093 0.000 1.051 2 R CB -0.748 29.579 30.300 0.046 0.000 0.935 2 R HN 0.229 8.544 8.270 0.075 0.000 0.410 3 L N 5.273 126.603 121.223 0.180 0.000 2.027 3 L HA -0.190 4.405 4.340 0.424 0.000 0.206 3 L C 1.471 178.570 176.870 0.381 0.000 1.074 3 L CA 2.557 57.569 54.840 0.287 0.000 0.745 3 L CB -0.348 41.775 42.059 0.107 0.000 0.898 3 L HN 0.624 8.796 8.230 0.100 0.119 0.433 4 S N -1.106 114.699 115.700 0.175 0.000 2.420 4 S HA -0.402 4.160 4.470 0.154 0.000 0.237 4 S C 1.627 176.345 174.600 0.197 0.000 1.023 4 S CA 3.243 61.539 58.200 0.160 0.000 0.991 4 S CB -0.485 62.745 63.200 0.049 0.000 0.792 4 S HN 0.103 8.462 8.310 0.082 0.000 0.488 5 D N 1.876 122.333 120.400 0.095 0.000 2.221 5 D HA -0.217 4.391 4.640 -0.053 0.000 0.204 5 D C 0.954 177.151 176.300 -0.172 0.000 0.982 5 D CA 2.168 56.110 54.000 -0.097 0.000 0.857 5 D CB -0.211 40.425 40.800 -0.274 0.000 0.934 5 D HN -0.462 7.934 8.370 0.108 0.039 0.475 6 Y N -5.889 114.484 120.300 0.121 0.000 2.482 6 Y HA -0.081 4.426 4.550 -0.072 0.000 0.270 6 Y C -0.918 174.839 175.900 -0.238 0.000 1.152 6 Y CA 0.670 58.737 58.100 -0.055 0.000 1.292 6 Y CB 0.382 38.777 38.460 -0.108 0.000 1.070 6 Y HN -0.531 7.954 8.280 0.396 0.032 0.528 7 F N -1.356 118.622 119.950 0.046 0.000 2.332 7 F HA 0.437 4.942 4.527 -0.038 0.000 0.368 7 F C -0.793 174.997 175.800 -0.016 0.000 1.110 7 F CA -2.958 55.041 58.000 -0.002 0.000 1.087 7 F CB 1.238 40.252 39.000 0.024 0.000 1.235 7 F HN -0.636 7.740 8.300 0.416 0.173 0.470 8 P HA -0.151 4.333 4.420 0.107 0.000 0.212 8 P C -0.786 176.581 177.300 0.111 0.000 1.180 8 P CA 1.652 64.801 63.100 0.082 0.000 0.906 8 P CB 0.889 32.645 31.700 0.093 0.000 0.782 9 E N -5.056 115.210 120.200 0.110 0.000 2.512 9 E HA -0.090 4.320 4.350 0.099 0.000 0.281 9 E C 0.490 177.150 176.600 0.100 0.000 1.098 9 E CA 0.858 57.318 56.400 0.100 0.000 2.055 9 E CB -0.185 29.565 29.700 0.083 0.000 2.653 9 E HN -0.325 8.096 8.360 0.102 0.000 1.080 10 S N 0.713 116.469 115.700 0.093 0.000 2.603 10 S HA -0.053 4.467 4.470 0.084 0.000 0.229 10 S C 0.795 175.457 174.600 0.104 0.000 0.972 10 S CA 1.825 60.080 58.200 0.091 0.000 0.935 10 S CB -0.316 62.937 63.200 0.088 0.000 0.769 10 S HN 0.361 8.727 8.310 0.092 0.000 0.536 11 S N 1.235 117.007 115.700 0.120 0.000 2.595 11 S HA -0.167 4.354 4.470 0.086 0.000 0.235 11 S C -1.246 173.472 174.600 0.197 0.000 0.974 11 S CA 1.532 59.814 58.200 0.137 0.000 0.942 11 S CB -0.243 63.038 63.200 0.134 0.000 0.766 11 S HN -0.016 8.251 8.310 0.126 0.119 0.536 12 I N -0.287 120.378 120.570 0.159 0.000 2.466 12 I HA 0.656 5.143 4.170 0.158 -0.223 0.289 12 I C -0.801 175.364 176.117 0.080 0.000 1.026 12 I CA -0.833 60.545 61.300 0.130 0.000 1.078 12 I CB 2.776 40.832 38.000 0.094 0.000 1.249 12 I HN -0.789 7.417 8.210 0.130 0.082 0.429 13 S N 6.523 122.260 115.700 0.062 0.000 2.546 13 S HA 0.341 5.021 4.470 0.015 -0.200 0.274 13 S C -1.862 172.735 174.600 -0.005 0.000 1.121 13 S CA -1.030 57.182 58.200 0.021 0.000 0.887 13 S CB 3.890 67.098 63.200 0.014 0.000 1.094 13 S HN 0.608 8.964 8.310 0.077 0.000 0.474 14 V N 3.539 123.435 119.914 -0.029 0.000 2.604 14 V HA 0.644 4.919 4.120 -0.028 -0.172 0.305 14 V C -0.779 175.272 176.094 -0.072 0.000 1.043 14 V CA -1.637 60.642 62.300 -0.034 0.000 0.888 14 V CB 2.528 34.345 31.823 -0.011 0.000 0.995 14 V HN -0.163 8.174 8.190 -0.034 -0.167 0.429 15 I N 4.525 125.046 120.570 -0.081 0.000 2.686 15 I HA 0.374 4.467 4.170 -0.128 0.000 0.295 15 I C -0.842 175.272 176.117 -0.005 0.000 1.114 15 I CA -1.602 59.623 61.300 -0.124 0.000 1.038 15 I CB 4.368 42.182 38.000 -0.310 0.000 1.238 15 I HN 0.759 8.936 8.210 -0.055 0.000 0.420 16 H N 4.946 123.967 119.070 -0.082 0.000 2.326 16 H HA -0.071 4.635 4.556 -0.032 -0.169 0.301 16 H C -0.180 175.134 175.328 -0.023 0.000 1.081 16 H CA 2.306 58.330 56.048 -0.040 0.000 1.334 16 H CB 0.631 30.376 29.762 -0.029 0.000 1.385 16 H HN 0.441 8.777 8.280 0.093 0.000 0.504 17 S N -6.786 108.916 115.700 0.002 0.000 2.543 17 S HA 0.143 4.595 4.470 -0.030 0.000 0.274 17 S C -1.613 173.012 174.600 0.042 0.000 1.149 17 S CA -1.936 56.252 58.200 -0.020 0.000 0.866 17 S CB 2.717 65.884 63.200 -0.054 0.000 1.111 17 S HN -0.695 7.660 8.310 0.074 0.000 0.457 18 A N 2.460 125.333 122.820 0.088 0.000 2.425 18 A HA 0.031 4.527 4.320 0.294 0.000 0.242 18 A C 0.312 177.979 177.584 0.139 0.000 1.077 18 A CA -0.117 52.040 52.037 0.200 0.000 0.781 18 A CB 0.643 19.797 19.000 0.258 0.000 1.020 18 A HN 0.392 8.591 8.150 0.081 0.000 0.494 19 K N 0.107 120.610 120.400 0.173 0.000 2.057 19 K HA -0.225 4.132 4.320 0.060 0.000 0.207 19 K C -0.918 175.673 176.600 -0.015 0.000 1.049 19 K CA 1.669 58.001 56.287 0.075 0.000 0.931 19 K CB 0.335 32.883 32.500 0.082 0.000 0.714 19 K HN 0.289 8.716 8.250 0.296 0.000 0.440 20 D N -6.117 114.269 120.400 -0.024 0.000 2.713 20 D HA 0.019 4.505 4.640 -0.257 0.000 0.306 20 D C 0.201 176.459 176.300 -0.070 0.000 1.299 20 D CA -0.883 53.019 54.000 -0.164 0.000 0.823 20 D CB 0.288 40.955 40.800 -0.221 0.000 1.353 20 D HN -0.770 7.629 8.370 0.048 0.000 0.447 21 W N -2.616 118.571 121.300 -0.189 0.000 2.350 21 W HA -0.224 4.063 4.660 -0.622 0.000 0.289 21 W C 1.234 177.501 176.519 -0.420 0.000 1.215 21 W CA 1.846 58.906 57.345 -0.474 0.000 1.236 21 W CB -1.239 27.902 29.460 -0.531 0.000 1.130 21 W HN 0.407 8.187 8.180 -0.667 0.000 0.541 22 Q N -0.628 119.294 119.800 0.203 0.000 2.096 22 Q HA -0.363 3.975 4.340 -0.004 0.000 0.197 22 Q C 2.324 178.344 176.000 0.033 0.000 0.964 22 Q CA 3.053 58.898 55.803 0.069 0.000 0.838 22 Q CB -0.025 28.770 28.738 0.096 0.000 0.906 22 Q HN -0.720 8.164 8.270 0.371 -0.391 0.444 23 E N 0.629 120.851 120.200 0.035 0.000 2.204 23 E HA -0.309 3.968 4.350 -0.122 0.000 0.195 23 E C 1.841 178.522 176.600 0.134 0.000 0.990 23 E CA 2.595 58.989 56.400 -0.011 0.000 0.821 23 E CB -0.371 29.336 29.700 0.012 0.000 0.750 23 E HN 0.042 8.822 8.360 0.053 -0.388 0.477 24 A N -0.603 122.342 122.820 0.208 0.000 1.902 24 A HA -0.211 4.372 4.320 0.439 0.000 0.217 24 A C 1.973 179.762 177.584 0.343 0.000 1.181 24 A CA 3.539 55.780 52.037 0.339 0.000 0.623 24 A CB -0.983 18.238 19.000 0.369 0.000 0.818 24 A HN 0.023 8.236 8.150 0.126 0.012 0.443 25 I N -2.010 118.711 120.570 0.251 0.000 2.252 25 I HA -0.546 3.804 4.170 0.300 0.000 0.245 25 I C 1.749 177.959 176.117 0.154 0.000 1.102 25 I CA 3.454 64.890 61.300 0.228 0.000 1.385 25 I CB -0.465 37.631 38.000 0.160 0.000 1.064 25 I HN -0.778 7.427 8.210 0.147 0.092 0.414 26 D N 0.106 120.545 120.400 0.064 0.000 2.104 26 D HA -0.333 4.314 4.640 0.011 0.000 0.194 26 D C 2.136 178.442 176.300 0.009 0.000 0.994 26 D CA 3.794 57.777 54.000 -0.029 0.000 0.830 26 D CB 0.126 40.814 40.800 -0.186 0.000 0.959 26 D HN -0.277 8.056 8.370 0.042 0.062 0.452 27 F N -3.812 116.198 119.950 0.100 0.000 2.365 27 F HA -0.247 4.331 4.527 0.084 0.000 0.300 27 F C 2.075 177.938 175.800 0.104 0.000 1.090 27 F CA 3.080 61.138 58.000 0.096 0.000 1.408 27 F CB -0.287 38.770 39.000 0.095 0.000 1.060 27 F HN 0.404 8.659 8.300 0.105 0.107 0.534 28 S N -0.697 115.177 115.700 0.290 0.000 2.561 28 S HA -0.069 4.524 4.470 0.204 0.000 0.225 28 S C -0.168 174.535 174.600 0.171 0.000 0.977 28 S CA 2.683 61.013 58.200 0.216 0.000 0.926 28 S CB 0.124 63.452 63.200 0.213 0.000 0.769 28 S HN -0.367 7.950 8.310 0.279 0.160 0.533 29 M N -1.070 118.627 119.600 0.161 0.000 2.188 29 M HA 0.286 4.843 4.480 0.129 0.000 0.310 29 M C 0.697 177.060 176.300 0.105 0.000 0.993 29 M CA 0.450 55.832 55.300 0.137 0.000 1.127 29 M CB 2.302 34.999 32.600 0.162 0.000 1.927 29 M HN -0.002 8.201 8.290 0.167 0.187 0.655 30 V N 2.389 122.365 119.914 0.104 0.000 2.392 30 V HA -0.471 3.686 4.120 0.061 0.000 0.249 30 V C 0.568 176.719 176.094 0.094 0.000 1.059 30 V CA 3.546 65.895 62.300 0.083 0.000 1.051 30 V CB -0.326 31.537 31.823 0.068 0.000 0.658 30 V HN 0.601 8.861 8.190 0.117 0.000 0.455 31 S N -1.230 114.533 115.700 0.104 0.000 2.447 31 S HA -0.258 4.271 4.470 0.099 0.000 0.233 31 S C 1.612 176.257 174.600 0.075 0.000 1.006 31 S CA 3.381 61.635 58.200 0.090 0.000 0.957 31 S CB -0.253 62.998 63.200 0.085 0.000 0.773 31 S HN 0.220 8.605 8.310 0.125 0.000 0.507 32 L N -0.395 120.861 121.223 0.055 0.000 2.168 32 L HA -0.103 4.299 4.340 0.103 0.000 0.203 32 L C 1.356 178.318 176.870 0.154 0.000 1.078 32 L CA 2.142 57.029 54.840 0.079 0.000 0.780 32 L CB 0.284 42.330 42.059 -0.023 0.000 0.939 32 L HN -0.389 7.718 8.230 0.058 0.158 0.451 33 L N 1.391 122.668 121.223 0.091 0.000 2.042 33 L HA -0.275 4.097 4.340 0.053 0.000 0.210 33 L C 2.325 179.236 176.870 0.069 0.000 1.076 33 L CA 3.000 57.881 54.840 0.068 0.000 0.749 33 L CB -0.336 41.757 42.059 0.056 0.000 0.893 33 L HN 0.210 8.488 8.230 0.079 0.000 0.432 34 D N -0.391 120.058 120.400 0.083 0.000 2.218 34 D HA -0.203 4.469 4.640 0.053 0.000 0.204 34 D C 0.887 177.231 176.300 0.075 0.000 0.976 34 D CA 2.577 56.621 54.000 0.073 0.000 0.853 34 D CB 0.123 40.971 40.800 0.080 0.000 0.939 34 D HN 0.272 8.589 8.370 0.088 0.105 0.481 35 K N -3.448 117.023 120.400 0.117 0.000 2.399 35 K HA 0.228 4.568 4.320 0.033 0.000 0.204 35 K C -1.285 175.290 176.600 -0.042 0.000 1.023 35 K CA -1.629 54.703 56.287 0.075 0.000 1.127 35 K CB -0.997 31.620 32.500 0.194 0.000 0.856 35 K HN -0.704 7.513 8.250 0.172 0.136 0.514 36 N N -4.650 114.046 118.700 -0.006 0.000 2.716 36 N HA -0.437 4.516 4.740 -0.010 -0.219 0.250 36 N C 0.421 175.858 175.510 -0.122 0.000 1.033 36 N CA 1.132 54.151 53.050 -0.051 0.000 0.727 36 N CB -2.330 36.118 38.487 -0.065 0.000 0.950 36 N HN -0.122 8.085 8.380 0.038 0.196 0.541 37 Y N -5.868 114.392 120.300 -0.067 0.000 2.403 37 Y HA -0.293 4.207 4.550 -0.083 0.000 0.291 37 Y C -0.313 175.481 175.900 -0.177 0.000 1.143 37 Y CA 3.628 61.667 58.100 -0.102 0.000 1.257 37 Y CB 0.512 38.913 38.460 -0.098 0.000 0.984 37 Y HN 0.041 8.429 8.280 0.210 0.017 0.550 38 I N -10.498 110.042 120.570 -0.049 0.000 3.095 38 I HA 0.741 4.903 4.170 -0.226 -0.127 0.310 38 I C -1.650 174.435 176.117 -0.054 0.000 1.196 38 I CA -2.536 58.664 61.300 -0.167 0.000 0.985 38 I CB 4.318 42.114 38.000 -0.339 0.000 1.250 38 I HN -0.938 7.235 8.210 0.009 0.043 0.446 39 S N 1.249 116.937 115.700 -0.020 0.000 2.687 39 S HA 0.290 4.767 4.470 0.011 0.000 0.283 39 S C 1.246 175.886 174.600 0.067 0.000 1.170 39 S CA -1.659 56.555 58.200 0.023 0.000 1.008 39 S CB 1.430 64.645 63.200 0.025 0.000 1.026 39 S HN 0.395 8.688 8.310 -0.029 0.000 0.541 40 E N 1.999 122.229 120.200 0.051 0.000 2.118 40 E HA -0.465 3.922 4.350 0.061 0.000 0.195 40 E C 1.970 178.610 176.600 0.068 0.000 0.992 40 E CA 3.761 60.193 56.400 0.054 0.000 0.804 40 E CB -0.239 29.478 29.700 0.028 0.000 0.741 40 E HN 0.632 9.012 8.360 0.033 0.000 0.458 41 N N -1.315 117.423 118.700 0.064 0.000 2.205 41 N HA -0.254 4.503 4.740 0.027 0.000 0.186 41 N C 1.264 176.818 175.510 0.073 0.000 1.015 41 N CA 2.506 55.587 53.050 0.051 0.000 0.862 41 N CB -0.436 38.075 38.487 0.040 0.000 0.986 41 N HN 0.087 8.485 8.380 0.054 0.014 0.429 42 Y N 0.122 120.407 120.300 -0.024 0.000 2.128 42 Y HA -0.314 4.309 4.550 -0.053 -0.104 0.284 42 Y C 1.870 177.753 175.900 -0.029 0.000 1.154 42 Y CA 3.824 61.902 58.100 -0.037 0.000 1.149 42 Y CB 0.071 38.511 38.460 -0.034 0.000 0.976 42 Y HN -0.459 7.819 8.280 0.227 0.139 0.505 43 I N -2.004 118.649 120.570 0.137 0.000 2.179 43 I HA -0.566 3.629 4.170 0.043 0.000 0.242 43 I C 1.757 177.862 176.117 -0.021 0.000 1.088 43 I CA 3.921 65.255 61.300 0.056 0.000 1.357 43 I CB -0.470 37.581 38.000 0.085 0.000 1.051 43 I HN -0.738 7.591 8.210 0.199 0.000 0.409 44 Q N -0.414 119.378 119.800 -0.013 0.000 2.170 44 Q HA -0.343 3.979 4.340 -0.030 0.000 0.203 44 Q C 2.059 178.024 176.000 -0.058 0.000 0.976 44 Q CA 2.688 58.472 55.803 -0.030 0.000 0.858 44 Q CB -0.687 28.041 28.738 -0.017 0.000 0.907 44 Q HN -0.506 7.774 8.270 0.016 0.000 0.433 45 A N -0.384 122.385 122.820 -0.085 0.000 1.902 45 A HA -0.292 3.985 4.320 -0.071 0.000 0.217 45 A C 1.718 179.246 177.584 -0.094 0.000 1.181 45 A CA 3.462 55.437 52.037 -0.103 0.000 0.623 45 A CB -0.719 18.186 19.000 -0.159 0.000 0.818 45 A HN 0.265 8.356 8.150 -0.084 0.009 0.443 46 I N -1.561 118.932 120.570 -0.128 0.000 2.202 46 I HA -0.585 3.588 4.170 0.004 0.000 0.242 46 I C 2.271 178.360 176.117 -0.048 0.000 1.091 46 I CA 3.740 65.002 61.300 -0.063 0.000 1.368 46 I CB -0.361 37.594 38.000 -0.075 0.000 1.058 46 I HN -0.677 7.340 8.210 -0.180 0.085 0.410 47 K N -0.087 120.278 120.400 -0.059 0.000 2.032 47 K HA -0.443 3.818 4.320 -0.098 0.000 0.209 47 K C 2.059 178.582 176.600 -0.129 0.000 1.048 47 K CA 4.302 60.536 56.287 -0.089 0.000 0.927 47 K CB -0.379 32.079 32.500 -0.071 0.000 0.712 47 K HN -0.282 7.935 8.250 -0.055 0.000 0.441 48 D N -1.383 118.955 120.400 -0.102 0.000 2.117 48 D HA -0.203 4.366 4.640 -0.119 0.000 0.197 48 D C 2.305 178.528 176.300 -0.129 0.000 0.987 48 D CA 3.317 57.253 54.000 -0.107 0.000 0.829 48 D CB -0.067 40.689 40.800 -0.073 0.000 0.961 48 D HN 0.124 8.339 8.370 -0.081 0.107 0.460 49 S N 0.315 115.941 115.700 -0.123 0.000 2.368 49 S HA -0.315 4.054 4.470 -0.169 0.000 0.225 49 S C 2.025 176.443 174.600 -0.304 0.000 1.030 49 S CA 4.334 62.414 58.200 -0.200 0.000 0.999 49 S CB -0.077 63.028 63.200 -0.158 0.000 0.844 49 S HN -0.215 8.044 8.310 -0.084 0.000 0.459 50 T N 5.440 119.844 114.554 -0.250 0.000 2.746 50 T HA -0.387 3.891 4.350 -0.244 -0.074 0.267 50 T C 2.001 176.533 174.700 -0.281 0.000 1.039 50 T CA 4.848 66.810 62.100 -0.230 0.000 1.142 50 T CB -0.059 68.735 68.868 -0.123 0.000 0.866 50 T HN -0.169 7.888 8.240 -0.184 0.073 0.444 51 I N 0.021 120.409 120.570 -0.303 0.000 2.252 51 I HA -0.474 3.427 4.170 -0.448 0.000 0.245 51 I C 1.567 177.545 176.117 -0.230 0.000 1.102 51 I CA 3.303 64.406 61.300 -0.328 0.000 1.385 51 I CB -0.132 37.695 38.000 -0.289 0.000 1.064 51 I HN 0.121 8.172 8.210 -0.266 0.000 0.414 52 N N -1.633 116.954 118.700 -0.189 0.000 2.244 52 N HA -0.223 4.444 4.740 -0.122 0.000 0.183 52 N C 0.498 175.924 175.510 -0.141 0.000 1.016 52 N CA 2.833 55.797 53.050 -0.144 0.000 0.866 52 N CB 0.750 39.164 38.487 -0.120 0.000 0.980 52 N HN -0.003 8.192 8.380 -0.192 0.069 0.430 53 N N -2.088 116.504 118.700 -0.180 0.000 2.690 53 N HA 0.081 4.752 4.740 -0.115 0.000 0.262 53 N C -1.772 173.642 175.510 -0.159 0.000 0.936 53 N CA 0.369 53.322 53.050 -0.161 0.000 0.990 53 N CB 3.050 41.422 38.487 -0.193 0.000 1.677 53 N HN -0.119 8.126 8.380 -0.224 0.000 0.826 54 G N -1.538 107.133 108.800 -0.216 0.000 2.352 54 G HA2 0.001 4.102 3.960 -0.110 0.000 0.302 54 G HA3 0.001 3.902 3.960 -0.098 0.000 0.302 54 G C -3.452 171.328 174.900 -0.200 0.000 1.370 54 G CA -0.372 44.639 45.100 -0.148 0.000 0.918 54 G HN -0.834 7.274 8.290 -0.304 0.000 0.610 55 P HA 0.042 4.433 4.420 -0.049 0.000 0.267 55 P C -1.201 176.072 177.300 -0.046 0.000 1.209 55 P CA -0.303 62.773 63.100 -0.040 0.000 0.763 55 P CB 0.744 32.437 31.700 -0.012 0.000 0.816 56 Y N 1.426 121.705 120.300 -0.036 0.000 2.145 56 Y HA -0.232 4.344 4.550 0.043 0.000 0.286 56 Y C 0.615 176.647 175.900 0.220 0.000 1.145 56 Y CA 2.797 60.907 58.100 0.017 0.000 1.148 56 Y CB 0.485 38.831 38.460 -0.189 0.000 0.981 56 Y HN 0.146 8.419 8.280 -0.013 0.000 0.507 57 Y N -2.713 117.679 120.300 0.153 0.000 2.854 57 Y HA 0.222 4.802 4.550 0.051 0.000 0.330 57 Y C -1.928 173.960 175.900 -0.019 0.000 1.037 57 Y CA -3.025 55.110 58.100 0.058 0.000 1.263 57 Y CB -1.229 37.262 38.460 0.052 0.000 1.120 57 Y HN -0.441 7.996 8.280 0.262 0.000 0.532 58 I N 2.428 123.061 120.570 0.106 0.000 2.404 58 I HA 0.362 4.663 4.170 -0.030 -0.149 0.293 58 I C -0.456 175.657 176.117 -0.007 0.000 0.992 58 I CA -2.433 58.869 61.300 0.002 0.000 1.149 58 I CB 1.387 39.368 38.000 -0.031 0.000 1.315 58 I HN 0.161 8.449 8.210 0.130 0.000 0.446 59 L N 5.485 126.690 121.223 -0.029 0.000 2.685 59 L HA 0.448 4.762 4.340 -0.044 0.000 0.235 59 L C -0.601 176.246 176.870 -0.038 0.000 1.070 59 L CA -0.804 54.012 54.840 -0.040 0.000 0.888 59 L CB 0.584 42.614 42.059 -0.049 0.000 1.203 59 L HN 0.579 8.786 8.230 -0.038 0.000 0.499 60 A N -2.022 120.774 122.820 -0.038 0.000 2.610 60 A HA 0.487 4.789 4.320 -0.030 0.000 0.291 60 A C -3.377 174.182 177.584 -0.041 0.000 1.086 60 A CA -1.293 50.723 52.037 -0.035 0.000 0.677 60 A CB 0.941 19.923 19.000 -0.031 0.000 1.278 60 A HN -0.876 7.247 8.150 -0.044 0.000 0.414 61 P HA -0.183 4.208 4.420 -0.048 0.000 0.256 61 P C -0.113 177.161 177.300 -0.043 0.000 1.173 61 P CA 1.622 64.699 63.100 -0.039 0.000 0.768 61 P CB -0.925 30.760 31.700 -0.025 0.000 0.758 62 G N 2.348 111.111 108.800 -0.061 0.000 2.175 62 G HA2 -0.400 3.717 3.960 -0.068 0.000 0.244 62 G HA3 -0.400 3.536 3.960 -0.039 0.000 0.244 62 G C -1.405 173.455 174.900 -0.066 0.000 0.982 62 G CA 0.244 45.309 45.100 -0.059 0.000 0.641 62 G HN 0.434 8.676 8.290 -0.079 0.000 0.527 63 V N 0.533 120.402 119.914 -0.075 0.000 2.531 63 V HA 0.762 5.047 4.120 -0.059 -0.200 0.301 63 V C -2.090 173.951 176.094 -0.087 0.000 1.034 63 V CA -1.904 60.357 62.300 -0.065 0.000 0.865 63 V CB 1.975 33.774 31.823 -0.041 0.000 0.995 63 V HN -0.180 7.917 8.190 -0.074 0.048 0.424 64 A N 6.399 129.161 122.820 -0.097 0.000 2.485 64 A HA 0.987 5.415 4.320 -0.068 -0.149 0.292 64 A C -2.370 175.208 177.584 -0.010 0.000 1.147 64 A CA -2.039 49.936 52.037 -0.102 0.000 0.750 64 A CB 4.406 23.231 19.000 -0.293 0.000 1.331 64 A HN 1.046 9.148 8.150 -0.080 0.000 0.419 65 M N -0.117 119.525 119.600 0.070 0.000 2.400 65 M HA 0.695 5.420 4.480 0.107 -0.182 0.241 65 M C -2.965 173.458 176.300 0.206 0.000 1.158 65 M CA -3.092 52.298 55.300 0.149 0.000 0.613 65 M CB 1.453 34.155 32.600 0.170 0.000 1.615 65 M HN 0.146 8.492 8.290 0.093 0.000 0.371 66 P HA -0.047 4.431 4.420 0.095 0.000 0.260 66 P C -2.437 174.982 177.300 0.198 0.000 1.185 66 P CA 0.442 63.626 63.100 0.139 0.000 0.763 66 P CB 0.451 32.248 31.700 0.162 0.000 0.776 67 H N 2.665 121.703 119.070 -0.054 0.000 3.037 67 H HA 0.199 4.945 4.556 0.120 -0.118 0.336 67 H C -3.030 172.088 175.328 -0.349 0.000 1.323 67 H CA -0.576 55.441 56.048 -0.051 0.000 1.159 67 H CB 3.678 33.509 29.762 0.116 0.000 1.882 67 H HN -0.222 8.047 8.280 -0.019 0.000 0.535 68 A N 1.424 123.607 122.820 -1.062 0.000 2.532 68 A HA 0.400 4.310 4.320 -0.682 0.000 0.290 68 A C -1.587 175.507 177.584 -0.817 0.000 1.143 68 A CA -1.485 49.990 52.037 -0.936 0.000 0.728 68 A CB 3.420 21.803 19.000 -1.027 0.000 1.317 68 A HN 0.306 7.757 8.150 -1.165 0.000 0.414 69 R N 0.324 120.567 120.500 -0.427 0.000 2.734 69 R HA -0.010 4.201 4.340 -0.215 0.000 0.266 69 R C -0.293 175.975 176.300 -0.054 0.000 1.044 69 R CA -0.714 55.255 56.100 -0.219 0.000 1.128 69 R CB -0.656 29.550 30.300 -0.156 0.000 1.010 69 R HN 0.301 8.338 8.270 -0.389 0.000 0.461 70 P HA -0.291 4.279 4.420 0.100 -0.089 0.216 70 P C 1.160 178.496 177.300 0.060 0.000 1.157 70 P CA 3.005 66.143 63.100 0.064 0.000 0.880 70 P CB 0.190 31.918 31.700 0.047 0.000 0.791 71 E N -4.493 115.720 120.200 0.022 0.000 2.409 71 E HA -0.240 4.123 4.350 0.021 0.000 0.198 71 E C 0.929 177.543 176.600 0.024 0.000 1.024 71 E CA 1.789 58.198 56.400 0.015 0.000 0.861 71 E CB -1.334 28.364 29.700 -0.004 0.000 0.788 71 E HN 0.570 8.930 8.360 -0.001 0.000 0.521 72 C N -2.137 117.182 119.300 0.033 0.000 2.472 72 C HA -0.167 4.291 4.460 -0.002 0.000 0.278 72 C C 0.358 175.435 174.990 0.144 0.000 1.447 72 C CA 1.321 60.356 59.018 0.029 0.000 1.773 72 C CB 0.740 28.415 27.740 -0.108 0.000 1.793 72 C HN -0.106 7.964 8.230 0.031 0.179 0.544 73 G N -2.963 105.961 108.800 0.207 0.000 2.363 73 G HA2 -0.230 3.773 3.960 0.070 0.000 0.213 73 G HA3 -0.230 3.828 3.960 0.162 0.000 0.213 73 G C -1.985 172.937 174.900 0.036 0.000 1.028 73 G CA -0.350 44.836 45.100 0.144 0.000 0.822 73 G HN -0.259 7.976 8.290 0.173 0.159 0.536 74 A N 0.055 122.853 122.820 -0.037 0.000 2.366 74 A HA 0.274 4.322 4.320 -0.453 0.000 0.249 74 A C -1.561 175.965 177.584 -0.098 0.000 1.084 74 A CA 0.452 52.343 52.037 -0.244 0.000 0.794 74 A CB 1.219 20.089 19.000 -0.217 0.000 1.034 74 A HN -0.033 8.064 8.150 0.086 0.105 0.491 75 L N -1.228 119.937 121.223 -0.096 0.000 2.953 75 L HA 0.241 4.552 4.340 -0.049 0.000 0.258 75 L C -0.116 176.718 176.870 -0.061 0.000 1.100 75 L CA 0.839 55.638 54.840 -0.068 0.000 0.971 75 L CB 1.307 43.315 42.059 -0.085 0.000 1.474 75 L HN 0.564 8.628 8.230 -0.125 0.092 0.540 76 K N -2.251 118.130 120.400 -0.031 0.000 2.234 76 K HA 0.329 4.652 4.320 0.006 0.000 0.263 76 K C -2.104 174.601 176.600 0.175 0.000 1.006 76 K CA -1.570 54.731 56.287 0.022 0.000 0.854 76 K CB 3.828 36.225 32.500 -0.172 0.000 1.497 76 K HN -0.573 7.667 8.250 -0.017 0.000 0.417 77 T N 0.675 115.398 114.554 0.282 0.000 2.841 77 T HA 0.216 4.778 4.350 0.202 -0.091 0.285 77 T C -1.163 173.692 174.700 0.259 0.000 0.991 77 T CA -1.280 60.975 62.100 0.258 0.000 0.966 77 T CB 1.820 70.822 68.868 0.224 0.000 0.962 77 T HN -0.051 8.353 8.240 0.274 0.000 0.438 78 G N 4.295 113.128 108.800 0.054 0.000 2.488 78 G HA2 0.645 4.650 3.960 -0.080 0.000 0.301 78 G HA3 0.645 4.130 3.960 -0.791 0.000 0.301 78 G C -3.255 171.462 174.900 -0.306 0.000 1.339 78 G CA 0.491 45.431 45.100 -0.266 0.000 0.803 78 G HN 0.549 8.774 8.290 0.062 0.102 0.482 79 M N -2.578 116.688 119.600 -0.557 0.000 2.664 79 M HA 0.470 4.863 4.480 -0.362 -0.130 0.279 79 M C -1.605 174.298 176.300 -0.663 0.000 1.275 79 M CA -0.528 54.377 55.300 -0.657 0.000 0.829 79 M CB 5.896 37.852 32.600 -1.073 0.000 1.727 79 M HN 0.442 8.326 8.290 -0.677 0.000 0.459 80 S N -1.624 113.863 115.700 -0.355 0.000 2.661 80 S HA 0.804 5.388 4.470 -0.023 -0.128 0.285 80 S C -1.754 172.960 174.600 0.189 0.000 1.138 80 S CA -1.145 57.025 58.200 -0.049 0.000 0.855 80 S CB 3.558 66.775 63.200 0.030 0.000 1.136 80 S HN 0.202 8.263 8.310 -0.259 0.093 0.484 81 L N 2.259 123.644 121.223 0.271 0.000 2.562 81 L HA 0.495 5.114 4.340 0.201 -0.158 0.266 81 L C -2.506 174.453 176.870 0.148 0.000 0.949 81 L CA 0.039 55.022 54.840 0.238 0.000 0.879 81 L CB 3.928 46.161 42.059 0.291 0.000 1.278 81 L HN 1.003 9.375 8.230 0.236 0.000 0.404 82 T N 9.140 123.763 114.554 0.115 0.000 2.928 82 T HA 0.569 5.160 4.350 0.065 -0.202 0.296 82 T C -2.522 172.213 174.700 0.059 0.000 1.000 82 T CA -0.442 61.709 62.100 0.086 0.000 0.989 82 T CB 2.640 71.583 68.868 0.124 0.000 1.005 82 T HN 0.922 9.231 8.240 0.116 0.000 0.442 83 L N 7.510 128.750 121.223 0.027 0.000 2.346 83 L HA 0.880 5.408 4.340 0.026 -0.173 0.276 83 L C -2.781 174.089 176.870 0.001 0.000 1.006 83 L CA -1.680 53.170 54.840 0.017 0.000 0.817 83 L CB 4.075 46.140 42.059 0.010 0.000 1.272 83 L HN 0.514 8.752 8.230 0.013 0.000 0.421 84 L N 4.944 126.172 121.223 0.010 0.000 2.319 84 L HA 0.540 5.070 4.340 -0.022 -0.203 0.281 84 L C 1.321 178.181 176.870 -0.017 0.000 1.005 84 L CA -1.035 53.804 54.840 -0.002 0.000 0.828 84 L CB 0.510 42.590 42.059 0.034 0.000 1.227 84 L HN 0.887 9.025 8.230 0.019 0.104 0.415 85 E N 4.985 125.162 120.200 -0.038 0.000 2.118 85 E HA -0.373 3.965 4.350 -0.020 0.000 0.195 85 E C 1.593 178.141 176.600 -0.086 0.000 0.992 85 E CA 3.795 60.165 56.400 -0.050 0.000 0.804 85 E CB 0.274 29.956 29.700 -0.030 0.000 0.741 85 E HN 0.736 9.079 8.360 -0.029 0.000 0.458 86 Q N -5.357 114.360 119.800 -0.138 0.000 2.282 86 Q HA -0.002 4.286 4.340 -0.087 0.000 0.206 86 Q C 0.189 176.168 176.000 -0.035 0.000 0.878 86 Q CA -0.799 54.937 55.803 -0.112 0.000 0.944 86 Q CB 0.999 29.623 28.738 -0.190 0.000 1.100 86 Q HN -0.332 7.831 8.270 -0.179 0.000 0.509 87 G N -0.445 108.351 108.800 -0.006 0.000 2.804 87 G HA2 -0.322 3.748 3.960 0.063 0.000 0.230 87 G HA3 -0.322 3.676 3.960 0.053 -0.006 0.230 87 G C -1.530 173.422 174.900 0.087 0.000 1.386 87 G CA -0.091 45.039 45.100 0.050 0.000 0.875 87 G HN -0.667 7.418 8.290 -0.022 0.193 0.557 88 V N -1.570 118.442 119.914 0.164 0.000 3.048 88 V HA 0.270 4.473 4.120 0.139 0.000 0.303 88 V C -2.103 174.182 176.094 0.319 0.000 1.214 88 V CA -1.437 60.981 62.300 0.197 0.000 0.984 88 V CB 4.572 36.494 31.823 0.166 0.000 1.054 88 V HN 0.146 8.448 8.190 0.187 0.000 0.430 89 Y N 5.721 126.124 120.300 0.172 0.000 2.404 89 Y HA -0.051 4.665 4.550 0.276 0.000 0.344 89 Y C -2.027 174.125 175.900 0.419 0.000 0.995 89 Y CA -0.340 57.911 58.100 0.252 0.000 1.201 89 Y CB 0.280 38.824 38.460 0.140 0.000 1.151 89 Y HN 0.228 8.680 8.280 0.286 0.000 0.517 90 F N 5.165 125.236 119.950 0.202 0.000 2.384 90 F HA 0.192 4.993 4.527 0.455 0.000 0.338 90 F C -1.415 174.566 175.800 0.301 0.000 1.103 90 F CA -3.221 54.941 58.000 0.270 0.000 1.157 90 F CB 0.645 39.684 39.000 0.065 0.000 1.167 90 F HN 0.070 8.560 8.300 0.317 0.000 0.529 91 P HA -0.023 4.644 4.420 0.412 0.000 0.271 91 P C 0.154 177.532 177.300 0.129 0.000 1.216 91 P CA 0.428 63.617 63.100 0.148 0.000 0.771 91 P CB 0.687 32.165 31.700 -0.369 0.000 0.864 92 G N 2.312 111.223 108.800 0.185 0.000 2.220 92 G HA2 -0.415 3.620 3.960 0.124 0.000 0.269 92 G HA3 -0.415 3.573 3.960 0.046 0.000 0.269 92 G C -0.218 174.740 174.900 0.098 0.000 0.977 92 G CA 0.397 45.565 45.100 0.113 0.000 0.634 92 G HN 0.433 8.889 8.290 0.276 0.000 0.539 93 N N 0.021 118.771 118.700 0.083 0.000 2.424 93 N HA -0.011 4.719 4.740 -0.017 0.000 0.257 93 N C -0.254 175.220 175.510 -0.060 0.000 1.250 93 N CA -0.562 52.467 53.050 -0.036 0.000 0.946 93 N CB 1.467 39.881 38.487 -0.121 0.000 1.175 93 N HN -0.654 7.730 8.380 0.146 0.083 0.477 94 D N -1.081 119.278 120.400 -0.070 0.000 2.234 94 D HA -0.155 4.536 4.640 0.084 0.000 0.205 94 D C -0.563 175.717 176.300 -0.034 0.000 0.962 94 D CA 1.673 55.672 54.000 -0.001 0.000 0.855 94 D CB 0.746 41.546 40.800 0.001 0.000 0.951 94 D HN 0.189 8.515 8.370 -0.072 0.000 0.500 95 E N -4.000 116.046 120.200 -0.257 0.000 2.437 95 E HA 0.267 4.586 4.350 -0.051 0.000 0.280 95 E C -2.738 173.586 176.600 -0.460 0.000 1.044 95 E CA -2.671 53.588 56.400 -0.235 0.000 0.826 95 E CB 1.035 30.707 29.700 -0.047 0.000 1.358 95 E HN -0.467 7.705 8.360 -0.313 0.000 0.459 96 P HA -0.001 4.398 4.420 -0.169 -0.080 0.275 96 P C -0.938 176.333 177.300 -0.049 0.000 1.228 96 P CA -0.596 62.455 63.100 -0.081 0.000 0.786 96 P CB 0.583 32.356 31.700 0.123 0.000 0.927 97 I N 1.617 122.186 120.570 -0.000 0.000 2.428 97 I HA -0.021 4.114 4.170 -0.081 -0.014 0.289 97 I C -0.109 176.025 176.117 0.028 0.000 1.019 97 I CA -1.892 59.382 61.300 -0.043 0.000 1.351 97 I CB -0.932 36.954 38.000 -0.190 0.000 1.412 97 I HN 0.538 8.817 8.210 0.115 0.000 0.513 98 K N 4.545 124.946 120.400 0.002 0.000 2.365 98 K HA 0.147 4.488 4.320 0.035 0.000 0.195 98 K C -1.012 175.598 176.600 0.017 0.000 1.079 98 K CA 0.999 57.296 56.287 0.017 0.000 0.979 98 K CB 2.691 35.193 32.500 0.004 0.000 0.929 98 K HN 0.666 8.787 8.250 -0.024 0.115 0.523 99 L N 0.219 121.442 121.223 0.000 0.000 2.381 99 L HA 0.658 5.152 4.340 0.023 -0.139 0.274 99 L C -2.669 174.203 176.870 0.003 0.000 0.988 99 L CA -0.899 53.945 54.840 0.008 0.000 0.824 99 L CB 3.339 45.397 42.059 -0.001 0.000 1.263 99 L HN -0.256 7.961 8.230 -0.021 0.000 0.410 100 L N 5.695 126.941 121.223 0.038 0.000 2.408 100 L HA 0.664 5.224 4.340 0.012 -0.212 0.268 100 L C -1.572 175.349 176.870 0.085 0.000 0.986 100 L CA -0.781 54.089 54.840 0.050 0.000 0.820 100 L CB 4.244 46.356 42.059 0.090 0.000 1.303 100 L HN 0.942 9.206 8.230 0.056 0.000 0.411 101 I N 1.771 122.394 120.570 0.089 0.000 2.447 101 I HA 0.436 4.822 4.170 0.139 -0.133 0.287 101 I C -0.570 175.611 176.117 0.107 0.000 1.023 101 I CA -1.547 59.821 61.300 0.114 0.000 1.083 101 I CB 3.886 41.958 38.000 0.119 0.000 1.245 101 I HN -0.165 8.089 8.210 0.073 0.000 0.434 102 G N 5.767 114.623 108.800 0.093 0.000 2.507 102 G HA2 0.552 4.805 3.960 0.154 0.000 0.271 102 G HA3 0.552 4.726 3.960 0.084 -0.164 0.271 102 G C -2.213 172.715 174.900 0.046 0.000 1.189 102 G CA -1.207 43.952 45.100 0.098 0.000 0.859 102 G HN 0.263 8.455 8.290 0.084 0.149 0.542 103 L N 1.432 122.744 121.223 0.149 0.000 2.482 103 L HA 0.738 5.235 4.340 -0.019 -0.169 0.263 103 L C -2.465 174.588 176.870 0.305 0.000 0.957 103 L CA -0.795 54.138 54.840 0.154 0.000 0.836 103 L CB 3.877 46.044 42.059 0.180 0.000 1.324 103 L HN -0.404 7.978 8.230 0.255 0.000 0.406 104 S N 2.883 118.671 115.700 0.146 0.000 2.595 104 S HA 0.644 5.236 4.470 0.203 0.000 0.281 104 S C -2.159 172.520 174.600 0.132 0.000 1.117 104 S CA -1.440 56.801 58.200 0.070 0.000 0.873 104 S CB 3.203 66.243 63.200 -0.267 0.000 1.108 104 S HN 0.816 9.155 8.310 0.049 0.000 0.477 105 A N -0.873 122.031 122.820 0.140 0.000 2.547 105 A HA 0.312 4.770 4.320 0.170 -0.036 0.297 105 A C -1.893 175.756 177.584 0.109 0.000 1.056 105 A CA -0.307 51.834 52.037 0.173 0.000 0.688 105 A CB 3.657 22.823 19.000 0.277 0.000 1.282 105 A HN 0.302 8.500 8.150 0.080 0.000 0.400 106 A N 0.353 123.229 122.820 0.094 0.000 2.119 106 A HA -0.069 4.269 4.320 0.031 0.000 0.216 106 A C -0.695 176.926 177.584 0.062 0.000 1.152 106 A CA 1.507 53.578 52.037 0.056 0.000 0.708 106 A CB 0.395 19.421 19.000 0.043 0.000 0.805 106 A HN 0.470 8.689 8.150 0.114 0.000 0.460 107 D N -3.946 116.509 120.400 0.091 0.000 2.655 107 D HA 0.053 4.731 4.640 0.063 0.000 0.229 107 D C -1.062 175.312 176.300 0.123 0.000 1.229 107 D CA -0.980 53.070 54.000 0.084 0.000 0.807 107 D CB 2.528 43.369 40.800 0.069 0.000 1.514 107 D HN -0.831 7.565 8.370 0.122 0.047 0.444 108 A N 3.095 125.976 122.820 0.101 0.000 1.940 108 A HA -0.293 4.117 4.320 0.151 0.000 0.219 108 A C 1.271 178.963 177.584 0.180 0.000 1.176 108 A CA 3.120 55.237 52.037 0.134 0.000 0.631 108 A CB 0.044 19.088 19.000 0.074 0.000 0.814 108 A HN 0.512 8.704 8.150 0.069 0.000 0.446 109 D N -2.788 117.685 120.400 0.121 0.000 2.149 109 D HA -0.239 4.457 4.640 0.094 0.000 0.201 109 D C 2.043 178.408 176.300 0.109 0.000 0.972 109 D CA 3.355 57.415 54.000 0.099 0.000 0.835 109 D CB 0.080 40.922 40.800 0.070 0.000 0.966 109 D HN 0.206 9.003 8.370 0.096 -0.369 0.476 110 S N 0.111 115.889 115.700 0.130 0.000 2.382 110 S HA -0.391 4.166 4.470 0.146 0.000 0.228 110 S C 1.443 176.139 174.600 0.162 0.000 1.027 110 S CA 3.740 62.031 58.200 0.152 0.000 0.991 110 S CB 0.005 63.298 63.200 0.154 0.000 0.823 110 S HN -0.272 8.113 8.310 0.124 0.000 0.469 111 H N 3.340 122.465 119.070 0.093 0.000 2.319 111 H HA -0.315 4.291 4.556 0.083 0.000 0.299 111 H C 1.915 177.242 175.328 -0.002 0.000 1.092 111 H CA 3.737 59.831 56.048 0.077 0.000 1.302 111 H CB 0.000 29.849 29.762 0.145 0.000 1.373 111 H HN 0.017 8.394 8.280 0.287 0.075 0.497 112 I N -1.348 119.158 120.570 -0.107 0.000 2.163 112 I HA -0.521 3.426 4.170 -0.372 0.000 0.243 112 I C 2.332 178.353 176.117 -0.160 0.000 1.085 112 I CA 2.965 64.156 61.300 -0.181 0.000 1.347 112 I CB -1.305 36.687 38.000 -0.014 0.000 1.044 112 I HN 0.132 8.424 8.210 0.138 0.000 0.408 113 G N -1.062 107.708 108.800 -0.051 0.000 2.446 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 113 G HA3 -0.385 3.632 3.960 0.095 0.000 0.217 113 G C 0.794 175.633 174.900 -0.101 0.000 1.168 113 G CA 2.134 47.236 45.100 0.002 0.000 0.771 113 G HN 0.211 8.506 8.290 0.007 0.000 0.551 114 A N 1.868 124.553 122.820 -0.226 0.000 1.877 114 A HA -0.342 3.214 4.320 -1.275 0.000 0.216 114 A C 1.811 179.104 177.584 -0.485 0.000 1.186 114 A CA 2.889 54.550 52.037 -0.628 0.000 0.620 114 A CB -0.428 18.295 19.000 -0.462 0.000 0.822 114 A HN 0.006 8.096 8.150 -0.100 0.000 0.443 115 I N -1.029 119.284 120.570 -0.428 0.000 2.127 115 I HA -0.520 3.431 4.170 -0.366 0.000 0.241 115 I C 2.117 178.072 176.117 -0.270 0.000 1.075 115 I CA 3.363 64.427 61.300 -0.394 0.000 1.334 115 I CB -1.181 36.503 38.000 -0.526 0.000 1.040 115 I HN 0.413 8.340 8.210 -0.471 0.000 0.405 116 Q N -2.030 117.641 119.800 -0.216 0.000 2.181 116 Q HA -0.344 3.919 4.340 -0.129 0.000 0.205 116 Q C 2.864 178.800 176.000 -0.107 0.000 0.980 116 Q CA 2.607 58.330 55.803 -0.134 0.000 0.862 116 Q CB -0.764 27.921 28.738 -0.087 0.000 0.905 116 Q HN 0.101 8.233 8.270 -0.229 0.000 0.429 117 A N -0.674 122.066 122.820 -0.133 0.000 1.845 117 A HA -0.225 4.088 4.320 -0.011 0.000 0.215 117 A C 2.365 179.898 177.584 -0.084 0.000 1.195 117 A CA 2.956 54.943 52.037 -0.083 0.000 0.616 117 A CB -0.298 18.633 19.000 -0.115 0.000 0.832 117 A HN -0.229 7.706 8.150 -0.197 0.097 0.443 118 L N -4.629 116.509 121.223 -0.142 0.000 2.376 118 L HA -0.164 4.165 4.340 -0.018 0.000 0.219 118 L C 1.842 178.667 176.870 -0.075 0.000 1.133 118 L CA 2.009 56.803 54.840 -0.077 0.000 0.816 118 L CB -1.589 40.427 42.059 -0.072 0.000 0.933 118 L HN -0.085 8.002 8.230 -0.238 0.000 0.449 119 S N 1.777 117.416 115.700 -0.101 0.000 2.419 119 S HA -0.342 4.074 4.470 -0.090 0.000 0.233 119 S C 1.851 176.417 174.600 -0.057 0.000 1.016 119 S CA 3.446 61.594 58.200 -0.087 0.000 0.974 119 S CB -0.461 62.678 63.200 -0.101 0.000 0.786 119 S HN 0.372 8.587 8.310 -0.130 0.017 0.492 120 E N -1.074 119.099 120.200 -0.044 0.000 2.409 120 E HA -0.176 4.156 4.350 -0.030 0.000 0.198 120 E C 0.936 177.520 176.600 -0.026 0.000 1.024 120 E CA 1.498 57.880 56.400 -0.029 0.000 0.861 120 E CB -0.299 29.391 29.700 -0.016 0.000 0.788 120 E HN -0.437 7.764 8.360 -0.048 0.131 0.521 121 L N -4.346 116.861 121.223 -0.027 0.000 2.519 121 L HA 0.107 4.432 4.340 -0.025 0.000 0.194 121 L C 1.806 178.660 176.870 -0.026 0.000 1.072 121 L CA 1.049 55.875 54.840 -0.023 0.000 0.845 121 L CB 1.096 43.147 42.059 -0.013 0.000 1.138 121 L HN -0.332 7.683 8.230 -0.032 0.195 0.487 122 L N -3.638 117.566 121.223 -0.032 0.000 2.376 122 L HA -0.163 4.161 4.340 -0.027 0.000 0.219 122 L C 0.842 177.687 176.870 -0.042 0.000 1.133 122 L CA 2.432 57.251 54.840 -0.036 0.000 0.816 122 L CB 0.091 42.122 42.059 -0.046 0.000 0.933 122 L HN 0.155 8.364 8.230 -0.035 0.000 0.449 123 C N -4.224 115.049 119.300 -0.044 0.000 2.668 123 C HA 0.058 4.493 4.460 -0.042 0.000 0.301 123 C C -1.213 173.757 174.990 -0.034 0.000 1.351 123 C CA -1.107 57.886 59.018 -0.043 0.000 1.757 123 C CB 0.950 28.659 27.740 -0.051 0.000 2.179 123 C HN -0.646 7.524 8.230 -0.045 0.033 0.586 124 E N 1.661 121.843 120.200 -0.029 0.000 2.267 124 E HA 0.303 4.639 4.350 -0.024 0.000 0.248 124 E C -0.352 176.235 176.600 -0.022 0.000 0.899 124 E CA -1.274 55.111 56.400 -0.025 0.000 0.764 124 E CB 0.283 29.968 29.700 -0.024 0.000 1.227 124 E HN -0.731 7.537 8.360 -0.030 0.074 0.421 125 E N 5.124 125.311 120.200 -0.021 0.000 2.209 125 E HA -0.420 3.919 4.350 -0.020 0.000 0.196 125 E C 0.989 177.579 176.600 -0.017 0.000 0.993 125 E CA 3.580 59.969 56.400 -0.018 0.000 0.819 125 E CB -0.395 29.295 29.700 -0.017 0.000 0.745 125 E HN 0.652 8.999 8.360 -0.021 0.000 0.477 126 E N -0.254 119.937 120.200 -0.017 0.000 2.110 126 E HA -0.245 4.096 4.350 -0.014 0.000 0.193 126 E C 2.065 178.655 176.600 -0.017 0.000 0.988 126 E CA 2.392 58.782 56.400 -0.016 0.000 0.804 126 E CB -0.293 29.398 29.700 -0.015 0.000 0.745 126 E HN 0.214 8.539 8.360 -0.017 0.025 0.458 127 I N 0.057 120.615 120.570 -0.020 0.000 2.286 127 I HA -0.317 3.839 4.170 -0.023 0.000 0.245 127 I C 1.377 177.482 176.117 -0.020 0.000 1.104 127 I CA 2.297 63.584 61.300 -0.022 0.000 1.397 127 I CB -0.130 37.855 38.000 -0.025 0.000 1.072 127 I HN -0.363 7.705 8.210 -0.020 0.129 0.417 128 L N -0.639 120.573 121.223 -0.019 0.000 2.042 128 L HA -0.567 3.763 4.340 -0.017 0.000 0.210 128 L C 2.228 179.089 176.870 -0.015 0.000 1.076 128 L CA 3.858 58.688 54.840 -0.017 0.000 0.749 128 L CB -0.878 41.170 42.059 -0.019 0.000 0.893 128 L HN 0.089 8.245 8.230 -0.020 0.063 0.432 129 E N -1.244 118.947 120.200 -0.014 0.000 2.038 129 E HA -0.474 3.869 4.350 -0.011 0.000 0.195 129 E C 2.535 179.128 176.600 -0.012 0.000 1.000 129 E CA 3.603 59.996 56.400 -0.012 0.000 0.803 129 E CB -0.379 29.314 29.700 -0.011 0.000 0.750 129 E HN -0.014 8.336 8.360 -0.015 0.000 0.448 130 Q N -1.719 118.072 119.800 -0.015 0.000 2.167 130 Q HA -0.263 4.068 4.340 -0.014 0.000 0.202 130 Q C 2.183 178.173 176.000 -0.017 0.000 0.970 130 Q CA 2.692 58.485 55.803 -0.016 0.000 0.855 130 Q CB 0.193 28.919 28.738 -0.019 0.000 0.911 130 Q HN -0.789 7.472 8.270 -0.016 0.000 0.438 131 L N -2.247 118.966 121.223 -0.017 0.000 2.027 131 L HA -0.395 3.934 4.340 -0.018 0.000 0.206 131 L C 2.455 179.320 176.870 -0.009 0.000 1.074 131 L CA 2.735 57.566 54.840 -0.015 0.000 0.745 131 L CB -0.022 42.030 42.059 -0.013 0.000 0.898 131 L HN -0.065 8.154 8.230 -0.018 0.000 0.433 132 L N -2.880 118.337 121.223 -0.008 0.000 2.131 132 L HA -0.367 3.970 4.340 -0.004 0.000 0.210 132 L C 1.451 178.318 176.870 -0.005 0.000 1.092 132 L CA 2.720 57.556 54.840 -0.006 0.000 0.759 132 L CB -0.038 42.017 42.059 -0.008 0.000 0.903 132 L HN 0.103 8.327 8.230 -0.010 0.000 0.435 133 T N -7.040 107.511 114.554 -0.006 0.000 3.129 133 T HA -0.115 4.234 4.350 -0.002 0.000 0.251 133 T C 0.058 174.755 174.700 -0.004 0.000 1.117 133 T CA -0.500 61.597 62.100 -0.004 0.000 1.034 133 T CB 0.244 69.109 68.868 -0.005 0.000 0.968 133 T HN -0.338 7.897 8.240 -0.008 0.000 0.526 134 A N 1.725 124.542 122.820 -0.006 0.000 2.537 134 A HA -0.164 4.340 4.320 -0.009 -0.189 0.260 134 A C -0.171 177.412 177.584 -0.002 0.000 1.082 134 A CA 0.865 52.898 52.037 -0.007 0.000 0.765 134 A CB -0.011 18.983 19.000 -0.010 0.000 1.019 134 A HN -0.640 7.318 8.150 -0.007 0.188 0.507 135 S N 3.865 119.564 115.700 -0.002 0.000 2.453 135 S HA -0.180 4.293 4.470 0.006 0.000 0.231 135 S C -0.039 174.562 174.600 0.002 0.000 1.005 135 S CA 1.720 59.921 58.200 0.002 0.000 0.949 135 S CB 0.568 63.768 63.200 0.001 0.000 0.774 135 S HN 0.337 8.983 8.310 -0.004 -0.338 0.510 136 S N -2.147 113.552 115.700 -0.002 0.000 2.588 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.269 136 S C -0.263 174.334 174.600 -0.005 0.000 1.157 136 S CA -1.681 56.517 58.200 -0.003 0.000 0.824 136 S CB 2.336 65.534 63.200 -0.004 0.000 1.126 136 S HN -0.770 7.501 8.310 -0.005 0.036 0.464 137 E N 2.415 122.613 120.200 -0.003 0.000 2.160 137 E HA -0.455 3.895 4.350 0.000 0.000 0.195 137 E C 1.529 178.124 176.600 -0.009 0.000 0.991 137 E CA 3.784 60.183 56.400 -0.001 0.000 0.810 137 E CB -0.243 29.462 29.700 0.008 0.000 0.742 137 E HN 0.517 8.876 8.360 -0.002 0.000 0.466 138 K N -0.657 119.737 120.400 -0.009 0.000 2.057 138 K HA -0.264 4.047 4.320 -0.015 0.000 0.207 138 K C 1.970 178.557 176.600 -0.023 0.000 1.049 138 K CA 2.627 58.906 56.287 -0.014 0.000 0.931 138 K CB -0.651 31.844 32.500 -0.010 0.000 0.714 138 K HN -0.044 8.180 8.250 -0.006 0.022 0.440 139 Q N -0.621 119.167 119.800 -0.020 0.000 2.119 139 Q HA -0.243 4.081 4.340 -0.026 0.000 0.201 139 Q C 2.480 178.458 176.000 -0.036 0.000 0.972 139 Q CA 3.108 58.896 55.803 -0.025 0.000 0.847 139 Q CB -0.093 28.635 28.738 -0.018 0.000 0.903 139 Q HN -0.702 7.560 8.270 -0.015 0.000 0.433 140 L N -1.347 119.855 121.223 -0.035 0.000 2.017 140 L HA -0.437 3.873 4.340 -0.050 0.000 0.208 140 L C 1.970 178.785 176.870 -0.091 0.000 1.073 140 L CA 2.833 57.644 54.840 -0.049 0.000 0.745 140 L CB -0.350 41.693 42.059 -0.027 0.000 0.894 140 L HN -0.331 7.884 8.230 -0.024 0.000 0.432 141 A N -1.595 121.177 122.820 -0.080 0.000 1.933 141 A HA -0.415 3.802 4.320 -0.171 0.000 0.218 141 A C 1.652 179.170 177.584 -0.111 0.000 1.175 141 A CA 3.144 55.116 52.037 -0.109 0.000 0.628 141 A CB -1.014 17.950 19.000 -0.060 0.000 0.814 141 A HN 0.423 8.434 8.150 -0.051 0.109 0.444 142 D N -1.029 119.326 120.400 -0.075 0.000 2.123 142 D HA -0.312 4.293 4.640 -0.058 0.000 0.196 142 D C 2.084 178.337 176.300 -0.079 0.000 0.992 142 D CA 3.458 57.420 54.000 -0.064 0.000 0.833 142 D CB 0.067 40.840 40.800 -0.044 0.000 0.954 142 D HN -0.158 8.177 8.370 -0.059 0.000 0.455 143 I N -1.082 119.435 120.570 -0.089 0.000 2.315 143 I HA -0.439 3.689 4.170 -0.070 0.000 0.248 143 I C 1.856 177.891 176.117 -0.136 0.000 1.117 143 I CA 3.551 64.796 61.300 -0.092 0.000 1.404 143 I CB -0.034 37.920 38.000 -0.078 0.000 1.071 143 I HN -0.766 7.394 8.210 -0.084 0.000 0.419 144 I N -0.485 119.952 120.570 -0.221 0.000 2.179 144 I HA -0.536 3.441 4.170 -0.321 0.000 0.242 144 I C 2.336 178.340 176.117 -0.188 0.000 1.088 144 I CA 1.551 62.651 61.300 -0.333 0.000 1.357 144 I CB -1.374 36.223 38.000 -0.672 0.000 1.051 144 I HN -0.624 7.360 8.210 -0.219 0.094 0.409 145 S N 0.657 116.275 115.700 -0.137 0.000 2.400 145 S HA -0.247 4.185 4.470 -0.063 0.000 0.232 145 S C 1.601 176.170 174.600 -0.052 0.000 1.025 145 S CA 2.480 60.636 58.200 -0.075 0.000 0.993 145 S CB -0.070 63.096 63.200 -0.058 0.000 0.808 145 S HN 0.156 8.377 8.310 -0.147 0.000 0.478 146 R N 0.236 120.702 120.500 -0.057 0.000 2.189 146 R HA -0.129 4.193 4.340 -0.030 0.000 0.223 146 R C 0.656 176.939 176.300 -0.029 0.000 1.092 146 R CA 0.866 56.943 56.100 -0.039 0.000 0.989 146 R CB 0.386 30.662 30.300 -0.041 0.000 0.876 146 R HN -0.322 7.801 8.270 -0.073 0.104 0.457 147 G N 0.000 108.781 108.800 -0.032 0.000 5.446 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 147 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 147 G HN 0.000 8.089 8.290 -0.054 0.169 0.925