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 249l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTAGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVATK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 175.771 176.300 -0.882 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.869 0.000 0.988 1 M CB 0.000 31.705 32.600 -1.492 0.000 1.302 2 N N 2.199 120.446 118.700 -0.754 0.000 3.039 2 N HA 0.478 5.217 4.740 -0.001 0.000 0.257 2 N C -0.113 175.229 175.510 -0.281 0.000 1.497 2 N CA -0.733 52.104 53.050 -0.356 0.000 0.861 2 N CB 0.325 38.774 38.487 -0.063 0.000 1.479 2 N HN 0.584 8.964 8.380 -0.000 0.000 0.547 3 I N -0.272 120.250 120.570 -0.080 0.000 2.194 3 I HA -0.067 4.102 4.170 -0.001 0.000 0.246 3 I C 1.138 177.098 176.117 -0.262 0.000 1.093 3 I CA 1.520 62.715 61.300 -0.176 0.000 1.355 3 I CB -0.495 37.364 38.000 -0.235 0.000 1.046 3 I HN 0.608 8.818 8.210 -0.000 0.000 0.413 4 F N 0.847 120.725 119.950 -0.119 0.000 2.113 4 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 4 F C 2.530 178.372 175.800 0.069 0.000 1.103 4 F CA 1.812 59.794 58.000 -0.031 0.000 1.248 4 F CB -0.755 38.207 39.000 -0.064 0.000 0.999 4 F HN 0.097 8.397 8.300 -0.000 0.000 0.475 5 E N -0.158 120.106 120.200 0.106 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 5 E C 2.210 178.746 176.600 -0.106 0.000 0.984 5 E CA 1.218 57.608 56.400 -0.018 0.000 0.806 5 E CB -0.262 29.348 29.700 -0.150 0.000 0.750 5 E HN 0.421 8.781 8.360 -0.000 0.000 0.458 6 M N 0.633 120.088 119.600 -0.240 0.000 2.086 6 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 6 M C 2.087 178.290 176.300 -0.162 0.000 1.067 6 M CA 1.476 56.552 55.300 -0.374 0.000 1.116 6 M CB 0.029 32.361 32.600 -0.448 0.000 1.348 6 M HN 0.122 8.412 8.290 -0.000 0.000 0.407 7 L N -0.247 120.913 121.223 -0.105 0.000 2.201 7 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 7 L C 2.572 179.389 176.870 -0.088 0.000 1.105 7 L CA 0.897 55.675 54.840 -0.103 0.000 0.775 7 L CB -0.513 41.423 42.059 -0.204 0.000 0.913 7 L HN 0.333 8.563 8.230 -0.000 0.000 0.440 8 R N 0.690 121.172 120.500 -0.029 0.000 2.115 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 8 R C 1.974 178.237 176.300 -0.062 0.000 1.111 8 R CA 1.471 57.494 56.100 -0.129 0.000 0.976 8 R CB -0.363 29.914 30.300 -0.039 0.000 0.870 8 R HN 0.272 8.542 8.270 -0.000 0.000 0.445 9 I N 0.286 120.859 120.570 0.005 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 9 I C 1.376 177.539 176.117 0.075 0.000 1.104 9 I CA 1.352 62.688 61.300 0.060 0.000 1.397 9 I CB -0.186 37.911 38.000 0.162 0.000 1.072 9 I HN 0.172 8.382 8.210 -0.000 0.000 0.417 10 D N 0.369 120.834 120.400 0.108 0.000 2.183 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.203 10 D C 2.061 178.403 176.300 0.069 0.000 0.969 10 D CA 1.035 55.104 54.000 0.115 0.000 0.842 10 D CB 0.006 40.905 40.800 0.166 0.000 0.957 10 D HN 0.332 8.702 8.370 -0.000 0.000 0.484 11 E N 0.026 120.240 120.200 0.024 0.000 2.251 11 E HA 0.206 4.555 4.350 -0.001 0.000 0.194 11 E C 1.394 177.992 176.600 -0.003 0.000 0.964 11 E CA 0.542 56.968 56.400 0.043 0.000 0.868 11 E CB 0.606 30.328 29.700 0.037 0.000 0.828 11 E HN 0.193 8.553 8.360 -0.000 0.000 0.481 12 G N 1.466 110.232 108.800 -0.058 0.000 2.741 12 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.222 12 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.222 12 G C -1.005 173.832 174.900 -0.106 0.000 1.364 12 G CA -0.143 44.906 45.100 -0.084 0.000 0.866 12 G HN 0.192 8.482 8.290 -0.000 0.000 0.555 13 L N -0.266 120.894 121.223 -0.106 0.000 2.476 13 L HA 0.877 5.217 4.340 -0.001 0.000 0.269 13 L C -0.223 176.596 176.870 -0.085 0.000 0.965 13 L CA -0.652 54.140 54.840 -0.081 0.000 0.845 13 L CB 1.760 43.777 42.059 -0.070 0.000 1.259 13 L HN 0.801 9.031 8.230 -0.000 0.000 0.403 14 R N 5.328 125.799 120.500 -0.048 0.000 2.532 14 R HA 0.468 4.807 4.340 -0.001 0.000 0.297 14 R C 0.271 176.629 176.300 0.096 0.000 0.984 14 R CA -0.703 55.370 56.100 -0.046 0.000 0.884 14 R CB 1.906 32.042 30.300 -0.273 0.000 1.182 14 R HN 0.737 9.007 8.270 -0.000 0.000 0.442 15 L N 1.139 122.402 121.223 0.067 0.000 2.313 15 L HA 0.038 4.377 4.340 -0.001 0.000 0.214 15 L C 0.864 177.798 176.870 0.107 0.000 1.119 15 L CA 0.910 55.798 54.840 0.080 0.000 0.809 15 L CB -0.238 41.849 42.059 0.045 0.000 0.933 15 L HN 0.350 8.580 8.230 -0.000 0.000 0.449 16 K N 0.801 121.277 120.400 0.128 0.000 2.095 16 K HA 0.370 4.689 4.320 -0.001 0.000 0.252 16 K C -0.212 176.525 176.600 0.228 0.000 0.977 16 K CA -0.536 55.833 56.287 0.136 0.000 0.900 16 K CB 0.879 33.441 32.500 0.104 0.000 1.060 16 K HN -0.122 8.128 8.250 -0.000 0.000 0.449 17 I N 4.605 125.269 120.570 0.157 0.000 2.775 17 I HA -0.014 4.155 4.170 -0.001 0.000 0.290 17 I C -0.181 176.093 176.117 0.262 0.000 1.203 17 I CA 0.496 61.884 61.300 0.146 0.000 1.433 17 I CB -0.193 37.833 38.000 0.043 0.000 1.354 17 I HN 0.650 8.860 8.210 -0.000 0.000 0.579 18 Y N 4.253 124.662 120.300 0.181 0.000 2.677 18 Y HA 0.629 5.178 4.550 -0.001 0.000 0.334 18 Y C -1.153 174.844 175.900 0.163 0.000 1.154 18 Y CA -1.600 56.594 58.100 0.157 0.000 1.070 18 Y CB 0.875 39.389 38.460 0.090 0.000 1.294 18 Y HN 0.238 8.518 8.280 -0.000 0.000 0.475 19 K N 2.167 122.687 120.400 0.199 0.000 2.185 19 K HA 0.208 4.527 4.320 -0.001 0.000 0.269 19 K C -0.857 175.813 176.600 0.116 0.000 0.987 19 K CA -0.796 55.483 56.287 -0.014 0.000 0.865 19 K CB 1.258 33.687 32.500 -0.117 0.000 1.090 19 K HN 0.851 9.101 8.250 -0.000 0.000 0.450 20 D N 0.839 121.241 120.400 0.003 0.000 2.325 20 D HA -0.091 4.548 4.640 -0.001 0.000 0.262 20 D C 1.202 177.523 176.300 0.036 0.000 1.263 20 D CA -0.011 54.057 54.000 0.114 0.000 1.020 20 D CB -0.061 40.802 40.800 0.105 0.000 1.117 20 D HN 0.561 8.931 8.370 -0.000 0.000 0.545 21 T N -2.975 111.608 114.554 0.048 0.000 2.881 21 T HA -0.134 4.215 4.350 -0.001 0.000 0.270 21 T C 1.040 175.693 174.700 -0.077 0.000 1.068 21 T CA 0.948 63.050 62.100 0.003 0.000 1.131 21 T CB -0.276 68.614 68.868 0.037 0.000 0.871 21 T HN 0.445 8.685 8.240 -0.000 0.000 0.479 22 E N 1.018 121.119 120.200 -0.165 0.000 2.479 22 E HA 0.265 4.614 4.350 -0.001 0.000 0.193 22 E C 1.518 177.735 176.600 -0.639 0.000 1.049 22 E CA 0.469 56.644 56.400 -0.376 0.000 0.870 22 E CB 0.075 29.510 29.700 -0.443 0.000 0.944 22 E HN 0.734 9.094 8.360 -0.000 0.000 0.492 23 G N 1.408 109.937 108.800 -0.452 0.000 2.137 23 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.237 23 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.237 23 G C -0.393 174.225 174.900 -0.470 0.000 1.002 23 G CA -0.062 44.795 45.100 -0.405 0.000 0.702 23 G HN 0.149 8.439 8.290 -0.000 0.000 0.515 24 Y N -0.627 119.566 120.300 -0.179 0.000 2.361 24 Y HA 0.635 5.185 4.550 -0.001 0.000 0.332 24 Y C 0.677 176.434 175.900 -0.239 0.000 1.101 24 Y CA -2.099 55.873 58.100 -0.214 0.000 1.137 24 Y CB 0.574 38.971 38.460 -0.106 0.000 1.207 24 Y HN 0.157 8.437 8.280 -0.000 0.000 0.463 25 Y N 1.555 121.909 120.300 0.091 0.000 2.650 25 Y HA 0.237 4.787 4.550 -0.001 0.000 0.331 25 Y C 0.662 176.478 175.900 -0.141 0.000 1.165 25 Y CA 0.226 58.297 58.100 -0.048 0.000 1.473 25 Y CB 0.079 38.529 38.460 -0.017 0.000 1.224 25 Y HN 0.540 8.820 8.280 -0.000 0.000 0.533 26 T N 1.742 116.189 114.554 -0.177 0.000 2.865 26 T HA 0.915 5.264 4.350 -0.001 0.000 0.294 26 T C -0.970 173.475 174.700 -0.425 0.000 1.119 26 T CA -0.693 61.200 62.100 -0.344 0.000 1.007 26 T CB 1.969 70.467 68.868 -0.617 0.000 1.225 26 T HN 0.649 8.889 8.240 -0.000 0.000 0.515 27 A N -0.318 122.428 122.820 -0.123 0.000 2.609 27 A HA 0.933 5.252 4.320 -0.001 0.000 0.291 27 A C 0.508 178.263 177.584 0.286 0.000 1.096 27 A CA 0.146 52.257 52.037 0.122 0.000 0.684 27 A CB 0.928 20.003 19.000 0.124 0.000 1.282 27 A HN 1.859 10.009 8.150 -0.000 0.000 0.412 28 G N -0.376 108.606 108.800 0.303 0.000 2.561 28 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.289 28 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.289 28 G C 0.091 175.108 174.900 0.195 0.000 1.169 28 G CA 0.493 45.715 45.100 0.203 0.000 0.980 28 G HN 1.448 9.738 8.290 -0.000 0.000 0.550 29 I N 2.769 123.413 120.570 0.124 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.285 29 I C 1.397 177.645 176.117 0.218 0.000 1.128 29 I CA 0.856 62.149 61.300 -0.012 0.000 1.261 29 I CB 0.207 37.891 38.000 -0.527 0.000 1.529 29 I HN 1.772 9.982 8.210 -0.000 0.000 0.557 30 G N 2.605 111.607 108.800 0.336 0.000 2.160 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.251 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.251 30 G C 0.210 175.277 174.900 0.279 0.000 1.008 30 G CA -0.033 45.302 45.100 0.392 0.000 0.724 30 G HN 0.721 9.011 8.290 -0.000 0.000 0.514 31 H N -0.119 119.047 119.070 0.160 0.000 3.067 31 H HA 0.493 5.048 4.556 -0.001 0.000 0.265 31 H C 0.825 176.148 175.328 -0.008 0.000 1.234 31 H CA -0.686 55.398 56.048 0.059 0.000 1.452 31 H CB 0.183 29.999 29.762 0.090 0.000 1.527 31 H HN 0.415 8.695 8.280 -0.000 0.000 0.486 32 L N 5.383 126.362 121.223 -0.408 0.000 2.499 32 L HA 0.018 4.357 4.340 -0.001 0.000 0.273 32 L C -0.169 176.506 176.870 -0.325 0.000 1.195 32 L CA 0.591 55.259 54.840 -0.286 0.000 0.882 32 L CB 0.232 42.148 42.059 -0.237 0.000 1.133 32 L HN 0.851 9.081 8.230 -0.000 0.000 0.483 33 L N 3.081 124.230 121.223 -0.123 0.000 2.269 33 L HA 0.274 4.613 4.340 -0.001 0.000 0.200 33 L C 0.804 177.647 176.870 -0.046 0.000 1.069 33 L CA 0.735 55.550 54.840 -0.042 0.000 0.804 33 L CB 0.036 42.120 42.059 0.042 0.000 0.987 33 L HN 0.814 9.044 8.230 -0.000 0.000 0.468 34 T N -1.782 112.757 114.554 -0.026 0.000 2.893 34 T HA 0.209 4.558 4.350 -0.001 0.000 0.337 34 T C -0.526 174.116 174.700 -0.096 0.000 1.587 34 T CA -0.620 61.450 62.100 -0.049 0.000 1.066 34 T CB 1.550 70.430 68.868 0.020 0.000 1.414 34 T HN -0.007 8.233 8.240 -0.000 0.000 0.488 35 K N 1.076 121.340 120.400 -0.227 0.000 2.374 35 K HA 0.216 4.535 4.320 -0.001 0.000 0.196 35 K C 0.920 177.499 176.600 -0.034 0.000 1.023 35 K CA -0.066 55.975 56.287 -0.410 0.000 1.103 35 K CB 0.411 32.505 32.500 -0.677 0.000 0.848 35 K HN 0.513 8.763 8.250 -0.000 0.000 0.528 36 S N 1.678 117.396 115.700 0.029 0.000 2.576 36 S HA 0.127 4.596 4.470 -0.001 0.000 0.276 36 S C -1.871 172.843 174.600 0.191 0.000 1.339 36 S CA -1.257 56.997 58.200 0.090 0.000 1.039 36 S CB 0.780 64.019 63.200 0.064 0.000 0.902 36 S HN -0.108 8.202 8.310 -0.000 0.000 0.516 37 P HA 0.100 4.520 4.420 -0.000 0.000 0.242 37 P C 0.013 177.484 177.300 0.285 0.000 1.197 37 P CA 0.317 63.526 63.100 0.182 0.000 0.765 37 P CB -0.004 31.759 31.700 0.106 0.000 0.936 38 S N 0.319 116.160 115.700 0.235 0.000 2.430 38 S HA 0.191 4.660 4.470 -0.001 0.000 0.289 38 S C 1.028 175.626 174.600 -0.004 0.000 1.143 38 S CA -0.685 57.596 58.200 0.135 0.000 1.067 38 S CB 0.032 63.266 63.200 0.056 0.000 0.964 38 S HN -0.137 8.173 8.310 -0.000 0.000 0.485 39 L N 6.092 127.237 121.223 -0.129 0.000 2.131 39 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 39 L C 1.724 178.413 176.870 -0.301 0.000 1.092 39 L CA 1.891 56.430 54.840 -0.503 0.000 0.759 39 L CB -0.735 41.140 42.059 -0.307 0.000 0.903 39 L HN 0.625 8.855 8.230 -0.000 0.000 0.435 40 N N 0.011 118.626 118.700 -0.143 0.000 2.216 40 N HA -0.053 4.686 4.740 -0.001 0.000 0.183 40 N C 1.845 177.302 175.510 -0.088 0.000 1.017 40 N CA 1.362 54.354 53.050 -0.098 0.000 0.861 40 N CB -0.421 38.036 38.487 -0.050 0.000 0.986 40 N HN 0.496 8.876 8.380 -0.000 0.000 0.428 41 A N 0.629 123.406 122.820 -0.072 0.000 1.972 41 A HA 0.044 4.363 4.320 -0.001 0.000 0.219 41 A C 2.273 179.818 177.584 -0.065 0.000 1.169 41 A CA 1.763 53.773 52.037 -0.044 0.000 0.635 41 A CB -0.664 18.332 19.000 -0.007 0.000 0.810 41 A HN 0.304 8.454 8.150 -0.000 0.000 0.446 42 A N -0.242 122.492 122.820 -0.142 0.000 1.897 42 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 42 A C 2.091 179.604 177.584 -0.119 0.000 1.181 42 A CA 1.740 53.681 52.037 -0.160 0.000 0.620 42 A CB -0.372 18.375 19.000 -0.422 0.000 0.821 42 A HN 0.494 8.644 8.150 -0.000 0.000 0.443 43 K N -0.369 119.947 120.400 -0.141 0.000 2.057 43 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 43 K C 2.453 179.024 176.600 -0.048 0.000 1.049 43 K CA 1.378 57.613 56.287 -0.086 0.000 0.931 43 K CB -0.198 32.252 32.500 -0.083 0.000 0.714 43 K HN 0.440 8.690 8.250 -0.000 0.000 0.440 44 S N 0.716 116.388 115.700 -0.046 0.000 2.356 44 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 44 S C 1.782 176.374 174.600 -0.013 0.000 1.032 44 S CA 1.235 59.420 58.200 -0.026 0.000 1.005 44 S CB -0.116 63.069 63.200 -0.024 0.000 0.867 44 S HN 0.207 8.517 8.310 -0.000 0.000 0.449 45 E N 0.788 120.983 120.200 -0.010 0.000 2.110 45 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 45 E C 2.076 178.693 176.600 0.029 0.000 0.988 45 E CA 0.738 57.146 56.400 0.013 0.000 0.804 45 E CB -0.606 29.106 29.700 0.020 0.000 0.745 45 E HN 0.458 8.818 8.360 -0.000 0.000 0.458 46 L N 1.881 123.116 121.223 0.019 0.000 2.046 46 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 46 L C 1.525 178.399 176.870 0.007 0.000 1.077 46 L CA 1.867 56.721 54.840 0.024 0.000 0.747 46 L CB -0.424 41.643 42.059 0.014 0.000 0.896 46 L HN -0.075 8.155 8.230 -0.000 0.000 0.432 47 D N -0.430 119.969 120.400 -0.001 0.000 2.117 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.198 47 D C 2.097 178.396 176.300 -0.002 0.000 0.982 47 D CA 1.466 55.464 54.000 -0.004 0.000 0.828 47 D CB -0.079 40.717 40.800 -0.007 0.000 0.967 47 D HN 0.439 8.809 8.370 -0.000 0.000 0.464 48 K N 0.897 121.298 120.400 0.002 0.000 2.097 48 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 48 K C 1.980 178.582 176.600 0.004 0.000 1.050 48 K CA 1.277 57.566 56.287 0.004 0.000 0.938 48 K CB -0.013 32.491 32.500 0.007 0.000 0.718 48 K HN 0.006 8.256 8.250 -0.000 0.000 0.442 49 A N 0.971 123.795 122.820 0.007 0.000 1.930 49 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 49 A C 2.048 179.611 177.584 -0.035 0.000 1.175 49 A CA 1.313 53.343 52.037 -0.013 0.000 0.627 49 A CB -0.366 18.618 19.000 -0.028 0.000 0.815 49 A HN 0.372 8.522 8.150 -0.000 0.000 0.443 50 I N -1.790 118.763 120.570 -0.027 0.000 3.035 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.271 50 I C 1.584 177.694 176.117 -0.012 0.000 1.190 50 I CA 0.856 62.142 61.300 -0.023 0.000 1.472 50 I CB 0.077 38.066 38.000 -0.017 0.000 1.116 50 I HN 0.484 8.694 8.210 -0.000 0.000 0.443 51 G N 2.692 111.487 108.800 -0.008 0.000 2.164 51 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.212 51 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.212 51 G C 0.209 175.107 174.900 -0.004 0.000 1.031 51 G CA 0.260 45.358 45.100 -0.005 0.000 0.730 51 G HN 0.569 8.859 8.290 -0.000 0.000 0.501 52 R N -2.117 118.381 120.500 -0.004 0.000 2.752 52 R HA 0.427 4.766 4.340 -0.001 0.000 0.277 52 R C -1.253 175.045 176.300 -0.003 0.000 1.024 52 R CA -0.856 55.242 56.100 -0.003 0.000 0.866 52 R CB -0.016 30.282 30.300 -0.002 0.000 1.278 52 R HN 0.019 8.289 8.270 -0.000 0.000 0.473 53 N N 0.673 119.371 118.700 -0.003 0.000 2.421 53 N HA 0.043 4.782 4.740 -0.001 0.000 0.260 53 N C 0.671 176.180 175.510 -0.003 0.000 1.173 53 N CA 0.412 53.460 53.050 -0.004 0.000 0.960 53 N CB 1.271 39.756 38.487 -0.004 0.000 1.273 53 N HN 0.647 9.027 8.380 -0.000 0.000 0.497 54 T N -0.020 114.532 114.554 -0.003 0.000 3.054 54 T HA 0.003 4.352 4.350 -0.001 0.000 0.259 54 T C 0.994 175.693 174.700 -0.000 0.000 1.092 54 T CA 0.160 62.260 62.100 0.000 0.000 1.121 54 T CB -0.096 68.773 68.868 0.002 0.000 0.912 54 T HN 0.516 8.756 8.240 -0.000 0.000 0.489 55 N N 0.937 119.633 118.700 -0.006 0.000 2.741 55 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 55 N C 0.928 176.435 175.510 -0.006 0.000 1.115 55 N CA 1.512 54.557 53.050 -0.007 0.000 0.724 55 N CB -1.633 36.853 38.487 -0.002 0.000 1.090 55 N HN 1.225 9.605 8.380 -0.000 0.000 0.558 56 G N -2.756 106.039 108.800 -0.008 0.000 2.143 56 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.249 56 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.249 56 G C -0.167 174.745 174.900 0.020 0.000 0.981 56 G CA 0.386 45.483 45.100 -0.005 0.000 0.665 56 G HN 0.994 9.284 8.290 -0.000 0.000 0.528 57 V N 0.132 120.058 119.914 0.021 0.000 2.577 57 V HA 0.848 4.968 4.120 -0.001 0.000 0.303 57 V C 0.421 176.532 176.094 0.029 0.000 1.042 57 V CA -0.360 61.959 62.300 0.032 0.000 0.872 57 V CB 1.571 33.409 31.823 0.026 0.000 0.998 57 V HN 1.144 9.334 8.190 -0.000 0.000 0.423 58 A N 3.179 126.022 122.820 0.038 0.000 2.281 58 A HA 0.942 5.261 4.320 -0.001 0.000 0.329 58 A C 0.342 177.943 177.584 0.029 0.000 1.122 58 A CA -0.178 51.878 52.037 0.031 0.000 0.850 58 A CB 1.395 20.419 19.000 0.040 0.000 1.207 58 A HN 0.959 9.109 8.150 -0.000 0.000 0.495 59 T N -1.704 112.863 114.554 0.023 0.000 2.912 59 T HA 0.371 4.721 4.350 -0.001 0.000 0.280 59 T C 0.957 175.672 174.700 0.025 0.000 0.989 59 T CA -0.089 62.023 62.100 0.020 0.000 0.995 59 T CB 1.090 69.966 68.868 0.014 0.000 1.077 59 T HN 0.650 8.890 8.240 -0.000 0.000 0.531 60 K N 0.238 120.651 120.400 0.021 0.000 2.032 60 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 60 K C 1.585 178.203 176.600 0.031 0.000 1.048 60 K CA 1.968 58.270 56.287 0.024 0.000 0.927 60 K CB -0.442 32.067 32.500 0.015 0.000 0.712 60 K HN 0.617 8.867 8.250 -0.000 0.000 0.441 61 D N 0.494 120.909 120.400 0.024 0.000 2.117 61 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 61 D C 1.715 178.034 176.300 0.032 0.000 0.987 61 D CA 1.259 55.274 54.000 0.025 0.000 0.829 61 D CB -0.094 40.715 40.800 0.014 0.000 0.961 61 D HN 0.391 8.761 8.370 -0.000 0.000 0.460 62 E N 0.436 120.651 120.200 0.026 0.000 2.077 62 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 62 E C 2.109 178.729 176.600 0.033 0.000 0.989 62 E CA 1.022 57.434 56.400 0.021 0.000 0.800 62 E CB -0.055 29.652 29.700 0.012 0.000 0.746 62 E HN 0.204 8.564 8.360 -0.000 0.000 0.452 63 A N 1.254 124.103 122.820 0.048 0.000 1.902 63 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 63 A C 1.939 179.602 177.584 0.133 0.000 1.181 63 A CA 1.641 53.722 52.037 0.074 0.000 0.623 63 A CB -0.442 18.597 19.000 0.066 0.000 0.818 63 A HN 0.167 8.317 8.150 -0.000 0.000 0.443 64 E N -0.775 119.503 120.200 0.131 0.000 2.150 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 64 E C 2.072 178.792 176.600 0.201 0.000 0.985 64 E CA 1.341 57.863 56.400 0.204 0.000 0.814 64 E CB -0.065 29.714 29.700 0.132 0.000 0.752 64 E HN 0.660 9.020 8.360 -0.000 0.000 0.466 65 K N 0.832 121.301 120.400 0.114 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 65 K C 2.015 178.675 176.600 0.100 0.000 1.050 65 K CA 0.812 57.149 56.287 0.082 0.000 0.935 65 K CB 0.004 32.526 32.500 0.037 0.000 0.715 65 K HN 0.053 8.303 8.250 -0.000 0.000 0.439 66 L N 0.172 121.444 121.223 0.080 0.000 2.042 66 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 66 L C 2.398 179.410 176.870 0.237 0.000 1.076 66 L CA 1.020 55.878 54.840 0.031 0.000 0.749 66 L CB -0.542 41.418 42.059 -0.164 0.000 0.893 66 L HN 0.232 8.462 8.230 -0.000 0.000 0.432 67 F N 1.492 121.531 119.950 0.149 0.000 2.102 67 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 67 F C 2.473 178.458 175.800 0.307 0.000 1.105 67 F CA 1.449 59.610 58.000 0.269 0.000 1.239 67 F CB -0.565 38.584 39.000 0.248 0.000 0.991 67 F HN 0.110 8.410 8.300 -0.000 0.000 0.474 68 N N 0.494 119.329 118.700 0.224 0.000 2.104 68 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 68 N C 1.860 177.442 175.510 0.121 0.000 1.024 68 N CA 1.613 54.755 53.050 0.154 0.000 0.853 68 N CB -0.525 38.016 38.487 0.091 0.000 1.008 68 N HN 0.526 8.906 8.380 -0.000 0.000 0.424 69 Q N 0.411 120.282 119.800 0.118 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.155 177.217 176.000 0.104 0.000 0.978 69 Q CA 1.115 56.973 55.803 0.091 0.000 0.844 69 Q CB -0.009 28.773 28.738 0.073 0.000 0.898 69 Q HN 0.328 8.598 8.270 -0.000 0.000 0.426 70 D N -0.142 120.362 120.400 0.173 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.958 178.363 176.300 0.175 0.000 0.978 70 D CA 0.841 54.949 54.000 0.180 0.000 0.833 70 D CB -0.068 40.910 40.800 0.297 0.000 0.961 70 D HN 0.051 8.421 8.370 -0.000 0.000 0.470 71 V N 1.121 121.102 119.914 0.111 0.000 2.307 71 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 71 V C 2.171 178.245 176.094 -0.035 0.000 1.045 71 V CA 1.664 63.930 62.300 -0.057 0.000 1.024 71 V CB -0.403 31.097 31.823 -0.538 0.000 0.651 71 V HN 0.078 8.268 8.190 -0.000 0.000 0.449 72 D N 0.490 120.892 120.400 0.004 0.000 2.116 72 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 72 D C 2.153 178.453 176.300 -0.000 0.000 0.998 72 D CA 1.833 55.842 54.000 0.015 0.000 0.836 72 D CB -0.186 40.638 40.800 0.041 0.000 0.951 72 D HN 0.367 8.737 8.370 -0.000 0.000 0.449 73 A N 0.453 123.279 122.820 0.011 0.000 1.933 73 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 73 A C 2.373 179.942 177.584 -0.024 0.000 1.175 73 A CA 2.404 54.437 52.037 -0.006 0.000 0.628 73 A CB -0.934 18.065 19.000 -0.002 0.000 0.814 73 A HN 0.317 8.467 8.150 -0.000 0.000 0.444 74 A N -0.494 122.322 122.820 -0.007 0.000 1.877 74 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 74 A C 2.244 179.791 177.584 -0.062 0.000 1.186 74 A CA 1.850 53.882 52.037 -0.009 0.000 0.620 74 A CB -1.024 18.023 19.000 0.079 0.000 0.822 74 A HN 0.399 8.549 8.150 -0.000 0.000 0.443 75 V N 0.133 120.002 119.914 -0.075 0.000 2.255 75 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 75 V C 2.646 178.635 176.094 -0.174 0.000 1.051 75 V CA 2.374 64.581 62.300 -0.155 0.000 1.018 75 V CB -0.873 30.888 31.823 -0.102 0.000 0.641 75 V HN 0.538 8.728 8.190 -0.000 0.000 0.445 76 R N 0.147 120.587 120.500 -0.100 0.000 2.120 76 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 76 R C 2.449 178.697 176.300 -0.087 0.000 1.123 76 R CA 1.339 57.388 56.100 -0.084 0.000 0.975 76 R CB -0.772 29.501 30.300 -0.046 0.000 0.866 76 R HN 0.604 8.874 8.270 -0.000 0.000 0.446 77 G N 1.131 109.883 108.800 -0.080 0.000 2.408 77 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 77 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 77 G C 1.440 176.285 174.900 -0.091 0.000 1.150 77 G CA 0.432 45.489 45.100 -0.071 0.000 0.776 77 G HN 0.149 8.439 8.290 -0.000 0.000 0.542 78 I N 0.413 120.899 120.570 -0.139 0.000 2.179 78 I HA -0.135 4.034 4.170 -0.001 0.000 0.242 78 I C 2.603 178.612 176.117 -0.180 0.000 1.088 78 I CA 0.816 62.008 61.300 -0.180 0.000 1.357 78 I CB -0.129 37.665 38.000 -0.344 0.000 1.051 78 I HN 0.119 8.329 8.210 -0.000 0.000 0.409 79 L N -0.020 121.076 121.223 -0.212 0.000 2.275 79 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 79 L C 2.304 179.131 176.870 -0.072 0.000 1.119 79 L CA 1.068 55.822 54.840 -0.142 0.000 0.790 79 L CB -0.490 41.493 42.059 -0.127 0.000 0.919 79 L HN 0.188 8.418 8.230 -0.000 0.000 0.443 80 R N -0.576 119.885 120.500 -0.066 0.000 2.300 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 80 R C 0.617 176.899 176.300 -0.030 0.000 0.920 80 R CA -0.120 55.956 56.100 -0.039 0.000 1.046 80 R CB -0.106 30.173 30.300 -0.035 0.000 0.984 80 R HN 0.217 8.487 8.270 -0.000 0.000 0.493 81 N N 1.022 119.701 118.700 -0.035 0.000 2.414 81 N HA 0.094 4.833 4.740 -0.001 0.000 0.256 81 N C 0.515 176.020 175.510 -0.009 0.000 1.029 81 N CA 0.062 53.099 53.050 -0.021 0.000 0.948 81 N CB 1.669 40.142 38.487 -0.024 0.000 1.102 81 N HN 0.032 8.412 8.380 -0.000 0.000 0.496 82 A N 4.412 127.231 122.820 -0.003 0.000 2.024 82 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 82 A C 1.804 179.395 177.584 0.010 0.000 1.164 82 A CA 1.490 53.529 52.037 0.004 0.000 0.643 82 A CB -0.004 18.997 19.000 0.003 0.000 0.806 82 A HN 0.733 8.883 8.150 -0.000 0.000 0.451 83 K N -0.786 119.620 120.400 0.010 0.000 2.284 83 K HA 0.307 4.627 4.320 -0.001 0.000 0.198 83 K C 1.541 178.156 176.600 0.025 0.000 1.048 83 K CA 0.413 56.709 56.287 0.016 0.000 0.987 83 K CB -0.010 32.500 32.500 0.017 0.000 0.800 83 K HN 0.437 8.687 8.250 -0.000 0.000 0.486 84 L N 0.357 121.592 121.223 0.021 0.000 2.253 84 L HA 0.067 4.406 4.340 -0.001 0.000 0.205 84 L C 2.338 179.246 176.870 0.064 0.000 1.078 84 L CA 0.584 55.445 54.840 0.035 0.000 0.805 84 L CB -0.203 41.860 42.059 0.007 0.000 0.963 84 L HN 0.085 8.315 8.230 -0.000 0.000 0.459 85 K N 0.852 121.275 120.400 0.038 0.000 2.020 85 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 85 K C -0.588 176.082 176.600 0.116 0.000 1.050 85 K CA 1.861 58.186 56.287 0.064 0.000 0.929 85 K CB -0.777 31.739 32.500 0.026 0.000 0.714 85 K HN 0.159 8.409 8.250 -0.000 0.000 0.443 86 P HA -0.117 4.303 4.420 -0.000 0.000 0.218 86 P C 1.456 178.808 177.300 0.087 0.000 1.149 86 P CA 0.999 64.142 63.100 0.072 0.000 0.817 86 P CB 0.001 31.727 31.700 0.042 0.000 0.785 87 V N -1.109 118.864 119.914 0.098 0.000 2.307 87 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 87 V C 2.495 178.676 176.094 0.145 0.000 1.045 87 V CA 1.600 63.960 62.300 0.101 0.000 1.024 87 V CB -1.522 30.352 31.823 0.084 0.000 0.651 87 V HN -0.020 8.170 8.190 -0.000 0.000 0.449 88 Y N 1.558 121.888 120.300 0.050 0.000 2.128 88 Y HA -0.280 4.268 4.550 -0.003 0.000 0.284 88 Y C 2.365 178.296 175.900 0.053 0.000 1.154 88 Y CA 2.145 60.280 58.100 0.057 0.000 1.149 88 Y CB -0.324 38.160 38.460 0.040 0.000 0.976 88 Y HN 0.303 8.583 8.280 -0.000 0.000 0.505 89 D N -0.809 119.702 120.400 0.186 0.000 2.178 89 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 89 D C 2.352 178.664 176.300 0.020 0.000 0.980 89 D CA 1.596 55.651 54.000 0.091 0.000 0.842 89 D CB -0.417 40.450 40.800 0.113 0.000 0.948 89 D HN 0.495 8.865 8.370 -0.000 0.000 0.472 90 S N -0.706 115.016 115.700 0.036 0.000 2.522 90 S HA 0.031 4.500 4.470 -0.001 0.000 0.227 90 S C 0.983 175.611 174.600 0.047 0.000 0.986 90 S CA -0.120 58.102 58.200 0.038 0.000 0.929 90 S CB -0.098 63.129 63.200 0.046 0.000 0.769 90 S HN 0.081 8.391 8.310 -0.000 0.000 0.529 91 L N 2.777 124.004 121.223 0.006 0.000 2.399 91 L HA 0.403 4.742 4.340 -0.001 0.000 0.265 91 L C 0.530 177.360 176.870 -0.066 0.000 1.089 91 L CA -0.982 53.869 54.840 0.018 0.000 0.802 91 L CB 0.599 42.652 42.059 -0.010 0.000 1.180 91 L HN 0.364 8.594 8.230 -0.000 0.000 0.454 92 D N 0.929 121.295 120.400 -0.057 0.000 2.398 92 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 92 D C 0.762 176.968 176.300 -0.156 0.000 1.227 92 D CA -0.148 53.794 54.000 -0.096 0.000 0.980 92 D CB 1.441 42.180 40.800 -0.102 0.000 1.106 92 D HN 0.568 8.938 8.370 -0.000 0.000 0.493 93 A N 0.778 123.520 122.820 -0.131 0.000 1.883 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 93 A C 2.387 179.872 177.584 -0.166 0.000 1.186 93 A CA 1.816 53.783 52.037 -0.115 0.000 0.624 93 A CB -0.990 17.989 19.000 -0.034 0.000 0.822 93 A HN 0.453 8.603 8.150 -0.000 0.000 0.444 94 V N -0.029 119.716 119.914 -0.282 0.000 2.261 94 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 94 V C 2.618 178.390 176.094 -0.536 0.000 1.047 94 V CA 2.276 64.226 62.300 -0.583 0.000 1.015 94 V CB -0.869 30.480 31.823 -0.789 0.000 0.642 94 V HN 0.536 8.726 8.190 -0.000 0.000 0.446 95 R N -0.278 119.983 120.500 -0.398 0.000 2.096 95 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 95 R C 2.524 178.709 176.300 -0.191 0.000 1.127 95 R CA 1.373 57.294 56.100 -0.298 0.000 0.968 95 R CB -0.381 29.836 30.300 -0.139 0.000 0.861 95 R HN 0.483 8.754 8.270 -0.000 0.000 0.440 96 R N 0.357 120.743 120.500 -0.190 0.000 2.091 96 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 96 R C 2.349 178.630 176.300 -0.032 0.000 1.136 96 R CA 1.476 57.477 56.100 -0.164 0.000 0.959 96 R CB -0.384 29.677 30.300 -0.398 0.000 0.856 96 R HN 0.221 8.491 8.270 -0.000 0.000 0.437 97 A N 1.114 123.876 122.820 -0.096 0.000 1.933 97 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 97 A C 2.352 179.859 177.584 -0.129 0.000 1.175 97 A CA 1.639 53.653 52.037 -0.038 0.000 0.628 97 A CB -0.570 18.484 19.000 0.090 0.000 0.814 97 A HN 0.413 8.563 8.150 -0.000 0.000 0.444 98 A N -0.578 122.038 122.820 -0.341 0.000 1.902 98 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 98 A C 2.118 179.529 177.584 -0.288 0.000 1.181 98 A CA 1.754 53.443 52.037 -0.580 0.000 0.623 98 A CB -0.556 17.486 19.000 -1.595 0.000 0.818 98 A HN 0.616 8.766 8.150 -0.000 0.000 0.443 99 L N -0.105 121.115 121.223 -0.005 0.000 2.093 99 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 99 L C 2.207 179.155 176.870 0.129 0.000 1.085 99 L CA 1.502 56.493 54.840 0.252 0.000 0.755 99 L CB -0.373 41.898 42.059 0.354 0.000 0.904 99 L HN 0.443 8.673 8.230 -0.000 0.000 0.435 100 I N -0.441 120.194 120.570 0.109 0.000 2.226 100 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 100 I C 2.368 178.527 176.117 0.069 0.000 1.100 100 I CA 1.349 62.696 61.300 0.078 0.000 1.374 100 I CB -0.646 37.385 38.000 0.051 0.000 1.057 100 I HN 0.423 8.633 8.210 -0.000 0.000 0.413 101 N N 1.471 120.187 118.700 0.027 0.000 2.069 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 101 N C 1.968 177.546 175.510 0.113 0.000 1.031 101 N CA 1.851 54.930 53.050 0.048 0.000 0.852 101 N CB -0.126 38.379 38.487 0.031 0.000 1.018 101 N HN 0.282 8.662 8.380 -0.000 0.000 0.423 102 M N -0.051 119.573 119.600 0.040 0.000 2.117 102 M HA -0.137 4.342 4.480 -0.001 0.000 0.262 102 M C 2.220 178.484 176.300 -0.060 0.000 1.065 102 M CA 1.097 56.336 55.300 -0.101 0.000 1.114 102 M CB -0.156 32.263 32.600 -0.303 0.000 1.361 102 M HN -0.044 8.246 8.290 -0.000 0.000 0.408 103 V N -0.284 119.632 119.914 0.003 0.000 2.427 103 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 103 V C 2.082 178.224 176.094 0.079 0.000 1.051 103 V CA 1.744 64.051 62.300 0.011 0.000 1.048 103 V CB -0.734 31.093 31.823 0.007 0.000 0.666 103 V HN 0.378 8.568 8.190 -0.000 0.000 0.456 104 F N 0.601 120.543 119.950 -0.014 0.000 2.171 104 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 104 F C 2.535 178.359 175.800 0.040 0.000 1.090 104 F CA 2.300 60.313 58.000 0.022 0.000 1.293 104 F CB -0.114 38.917 39.000 0.052 0.000 1.013 104 F HN 0.138 8.438 8.300 -0.000 0.000 0.486 105 Q N 0.096 120.096 119.800 0.333 0.000 2.096 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.197 105 Q C 1.897 177.959 176.000 0.104 0.000 0.964 105 Q CA 1.826 57.782 55.803 0.254 0.000 0.838 105 Q CB -0.047 28.863 28.738 0.286 0.000 0.906 105 Q HN 0.614 8.884 8.270 -0.000 0.000 0.444 106 M N -2.473 117.143 119.600 0.027 0.000 2.313 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.273 106 M C 0.384 176.672 176.300 -0.021 0.000 1.049 106 M CA 0.434 55.733 55.300 -0.001 0.000 1.004 106 M CB 1.394 33.974 32.600 -0.033 0.000 1.461 106 M HN 0.085 8.375 8.290 -0.000 0.000 0.514 107 G N 2.606 111.382 108.800 -0.040 0.000 2.722 107 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G C 0.036 174.913 174.900 -0.038 0.000 1.282 107 G CA 0.102 45.174 45.100 -0.047 0.000 0.817 107 G HN 0.690 8.980 8.290 -0.000 0.000 0.605 108 E N 0.006 120.183 120.200 -0.038 0.000 2.085 108 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 108 E C 2.229 178.820 176.600 -0.014 0.000 0.994 108 E CA 2.191 58.573 56.400 -0.031 0.000 0.801 108 E CB -0.300 29.378 29.700 -0.035 0.000 0.743 108 E HN 0.610 8.970 8.360 -0.000 0.000 0.453 109 T N 0.223 114.771 114.554 -0.009 0.000 2.708 109 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 109 T C 1.785 176.507 174.700 0.036 0.000 1.037 109 T CA 1.293 63.398 62.100 0.009 0.000 1.146 109 T CB -0.715 68.154 68.868 0.003 0.000 0.865 109 T HN 0.462 8.702 8.240 -0.000 0.000 0.435 110 G N 1.228 110.051 108.800 0.038 0.000 2.446 110 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 110 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 110 G C 1.705 176.694 174.900 0.149 0.000 1.168 110 G CA 1.065 46.220 45.100 0.092 0.000 0.771 110 G HN 0.443 8.733 8.290 -0.000 0.000 0.551 111 V N 1.578 121.499 119.914 0.011 0.000 2.358 111 V HA -0.082 4.037 4.120 -0.001 0.000 0.246 111 V C 3.306 179.440 176.094 0.067 0.000 1.047 111 V CA 1.824 64.076 62.300 -0.080 0.000 1.035 111 V CB -0.875 30.838 31.823 -0.182 0.000 0.658 111 V HN 0.472 8.662 8.190 -0.000 0.000 0.452 112 A N 0.694 123.547 122.820 0.056 0.000 2.076 112 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 112 A C 2.288 179.932 177.584 0.099 0.000 1.160 112 A CA 1.668 53.741 52.037 0.061 0.000 0.653 112 A CB -0.951 18.068 19.000 0.030 0.000 0.801 112 A HN 0.561 8.711 8.150 -0.000 0.000 0.455 113 G N -1.834 107.056 108.800 0.151 0.000 2.534 113 G HA2 0.042 4.001 3.960 -0.001 0.000 0.217 113 G HA3 0.042 4.001 3.960 -0.001 0.000 0.217 113 G C 0.419 175.384 174.900 0.108 0.000 1.128 113 G CA 0.096 45.265 45.100 0.116 0.000 0.784 113 G HN 0.385 8.675 8.290 -0.000 0.000 0.542 114 F N 2.279 122.210 119.950 -0.032 0.000 2.733 114 F HA 0.243 4.768 4.527 -0.003 0.000 0.344 114 F C 1.990 177.769 175.800 -0.034 0.000 1.179 114 F CA -0.468 57.513 58.000 -0.032 0.000 1.316 114 F CB -0.478 38.488 39.000 -0.055 0.000 1.577 114 F HN -0.078 8.222 8.300 -0.000 0.000 0.591 115 T N -0.428 114.174 114.554 0.081 0.000 2.624 115 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 115 T C 2.059 176.776 174.700 0.029 0.000 1.041 115 T CA 1.939 64.064 62.100 0.042 0.000 1.159 115 T CB -0.096 68.777 68.868 0.009 0.000 0.863 115 T HN 0.366 8.606 8.240 -0.000 0.000 0.434 116 N N 1.005 119.714 118.700 0.015 0.000 2.120 116 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 116 N C 2.228 177.746 175.510 0.014 0.000 1.024 116 N CA 1.225 54.278 53.050 0.005 0.000 0.852 116 N CB -0.569 37.912 38.487 -0.010 0.000 1.003 116 N HN 0.311 8.691 8.380 -0.000 0.000 0.424 117 S N 1.481 117.214 115.700 0.055 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 117 S C 2.209 176.796 174.600 -0.022 0.000 1.030 117 S CA 0.600 58.824 58.200 0.041 0.000 0.999 117 S CB -0.294 62.986 63.200 0.133 0.000 0.844 117 S HN 0.235 8.545 8.310 -0.000 0.000 0.459 118 L N 1.086 122.310 121.223 0.002 0.000 2.042 118 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 118 L C 2.753 179.605 176.870 -0.030 0.000 1.076 118 L CA 1.421 56.246 54.840 -0.024 0.000 0.749 118 L CB -0.469 41.597 42.059 0.011 0.000 0.893 118 L HN 0.265 8.495 8.230 -0.000 0.000 0.432 119 R N 0.194 120.680 120.500 -0.023 0.000 2.081 119 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 119 R C 2.334 178.594 176.300 -0.066 0.000 1.131 119 R CA 1.531 57.610 56.100 -0.036 0.000 0.960 119 R CB -0.150 30.133 30.300 -0.029 0.000 0.856 119 R HN 0.263 8.533 8.270 -0.000 0.000 0.436 120 M N 0.336 119.895 119.600 -0.069 0.000 2.117 120 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 120 M C 2.189 178.397 176.300 -0.153 0.000 1.065 120 M CA 1.528 56.766 55.300 -0.103 0.000 1.114 120 M CB -0.106 32.451 32.600 -0.071 0.000 1.361 120 M HN 0.201 8.491 8.290 -0.000 0.000 0.408 121 L N -0.545 120.614 121.223 -0.107 0.000 2.046 121 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 121 L C 2.591 179.401 176.870 -0.101 0.000 1.077 121 L CA 1.404 56.208 54.840 -0.062 0.000 0.747 121 L CB -0.640 41.381 42.059 -0.064 0.000 0.896 121 L HN 0.401 8.631 8.230 -0.000 0.000 0.432 122 Q N -0.085 119.670 119.800 -0.075 0.000 2.124 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 122 Q C 2.027 177.949 176.000 -0.130 0.000 0.977 122 Q CA 1.469 57.235 55.803 -0.061 0.000 0.850 122 Q CB 0.102 28.820 28.738 -0.034 0.000 0.901 122 Q HN 0.539 8.809 8.270 -0.000 0.000 0.429 123 Q N -0.267 119.422 119.800 -0.185 0.000 2.444 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 123 Q C -0.306 175.464 176.000 -0.383 0.000 0.948 123 Q CA 0.362 56.034 55.803 -0.219 0.000 0.946 123 Q CB 0.423 29.056 28.738 -0.174 0.000 1.027 123 Q HN 0.226 8.496 8.270 -0.000 0.000 0.513 124 K N 0.067 120.070 120.400 -0.662 0.000 3.230 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.285 124 K C -0.623 175.193 176.600 -1.307 0.000 1.196 124 K CA 0.504 55.961 56.287 -1.382 0.000 0.838 124 K CB -1.342 30.652 32.500 -0.843 0.000 1.262 124 K HN 0.242 8.492 8.250 -0.000 0.000 0.492 125 R N 0.537 120.582 120.500 -0.758 0.000 3.235 125 R HA 0.090 4.429 4.340 -0.001 0.000 0.232 125 R C 0.760 176.913 176.300 -0.244 0.000 1.475 125 R CA -0.298 55.552 56.100 -0.417 0.000 1.405 125 R CB -0.209 29.954 30.300 -0.228 0.000 1.266 125 R HN 0.260 8.530 8.270 -0.000 0.000 0.650 126 W N 0.946 122.246 121.300 -0.001 0.000 2.332 126 W HA -0.201 4.459 4.660 -0.000 0.000 0.321 126 W C 1.319 177.848 176.519 0.017 0.000 1.219 126 W CA 0.561 57.914 57.345 0.013 0.000 1.277 126 W CB -0.165 29.312 29.460 0.029 0.000 1.161 126 W HN 0.362 8.542 8.180 -0.000 0.000 0.476 127 D N 0.199 120.726 120.400 0.212 0.000 2.144 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 127 D C 1.775 178.123 176.300 0.080 0.000 0.984 127 D CA 1.569 55.647 54.000 0.130 0.000 0.834 127 D CB -0.525 40.330 40.800 0.092 0.000 0.955 127 D HN 0.310 8.680 8.370 -0.000 0.000 0.465 128 E N 0.432 120.660 120.200 0.046 0.000 2.072 128 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 128 E C 2.087 178.704 176.600 0.028 0.000 0.985 128 E CA 1.032 57.443 56.400 0.017 0.000 0.801 128 E CB -0.067 29.622 29.700 -0.017 0.000 0.750 128 E HN 0.217 8.577 8.360 -0.000 0.000 0.452 129 A N 1.339 124.184 122.820 0.042 0.000 1.933 129 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 129 A C 2.367 179.996 177.584 0.076 0.000 1.175 129 A CA 1.561 53.622 52.037 0.040 0.000 0.628 129 A CB -0.622 18.399 19.000 0.035 0.000 0.814 129 A HN 0.290 8.440 8.150 -0.000 0.000 0.444 130 A N -0.599 122.288 122.820 0.113 0.000 1.902 130 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 130 A C 2.234 179.857 177.584 0.065 0.000 1.181 130 A CA 1.761 53.875 52.037 0.127 0.000 0.623 130 A CB -0.871 18.213 19.000 0.140 0.000 0.818 130 A HN 0.356 8.506 8.150 -0.000 0.000 0.443 131 V N 1.070 121.006 119.914 0.036 0.000 2.307 131 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 131 V C 2.516 178.605 176.094 -0.008 0.000 1.045 131 V CA 2.122 64.417 62.300 -0.008 0.000 1.024 131 V CB -0.875 30.945 31.823 -0.004 0.000 0.651 131 V HN 0.751 8.941 8.190 -0.000 0.000 0.449 132 N N 0.166 118.881 118.700 0.025 0.000 2.166 132 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 132 N C 1.894 177.466 175.510 0.104 0.000 1.019 132 N CA 1.391 54.465 53.050 0.039 0.000 0.856 132 N CB -0.080 38.430 38.487 0.038 0.000 0.993 132 N HN 0.428 8.808 8.380 -0.000 0.000 0.426 133 L N 0.792 122.115 121.223 0.167 0.000 2.131 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 133 L C 2.470 179.541 176.870 0.335 0.000 1.092 133 L CA 1.155 56.212 54.840 0.361 0.000 0.759 133 L CB -0.341 41.962 42.059 0.405 0.000 0.903 133 L HN 0.179 8.409 8.230 -0.000 0.000 0.435 134 A N -0.562 122.273 122.820 0.025 0.000 2.119 134 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 134 A C 1.238 178.675 177.584 -0.246 0.000 1.153 134 A CA 0.674 52.477 52.037 -0.390 0.000 0.692 134 A CB -0.228 18.279 19.000 -0.821 0.000 0.799 134 A HN 0.264 8.414 8.150 -0.000 0.000 0.458 135 K N 1.853 122.225 120.400 -0.046 0.000 2.307 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.240 135 K C -0.649 175.990 176.600 0.064 0.000 1.214 135 K CA 0.212 56.498 56.287 -0.003 0.000 1.149 135 K CB -0.145 32.345 32.500 -0.017 0.000 1.668 135 K HN 0.495 8.745 8.250 -0.000 0.000 0.314 136 S N -0.956 114.844 115.700 0.166 0.000 2.565 136 S HA 0.283 4.752 4.470 -0.001 0.000 0.269 136 S C 0.518 175.283 174.600 0.275 0.000 1.153 136 S CA -1.166 57.160 58.200 0.209 0.000 0.835 136 S CB 2.035 65.491 63.200 0.427 0.000 1.122 136 S HN 0.500 8.810 8.310 -0.000 0.000 0.462 137 R N -0.211 120.429 120.500 0.233 0.000 2.096 137 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 137 R C 1.881 178.371 176.300 0.317 0.000 1.127 137 R CA 1.913 58.148 56.100 0.224 0.000 0.968 137 R CB -0.486 29.922 30.300 0.180 0.000 0.861 137 R HN 0.786 9.056 8.270 -0.000 0.000 0.440 138 W N 0.753 122.192 121.300 0.231 0.000 2.304 138 W HA -0.330 4.330 4.660 -0.000 0.000 0.315 138 W C 1.855 178.508 176.519 0.224 0.000 1.233 138 W CA 2.048 59.539 57.345 0.244 0.000 1.261 138 W CB -0.964 28.706 29.460 0.349 0.000 1.150 138 W HN 0.230 8.410 8.180 -0.000 0.000 0.494 139 Y N 1.460 121.790 120.300 0.050 0.000 2.200 139 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 139 Y C 2.141 177.957 175.900 -0.141 0.000 1.137 139 Y CA 2.684 60.622 58.100 -0.269 0.000 1.163 139 Y CB -0.952 37.458 38.460 -0.083 0.000 0.988 139 Y HN 0.020 8.300 8.280 -0.000 0.000 0.518 140 N N -0.626 118.125 118.700 0.085 0.000 2.270 140 N HA -0.156 4.583 4.740 -0.001 0.000 0.181 140 N C 1.637 177.104 175.510 -0.073 0.000 1.016 140 N CA 1.211 54.260 53.050 -0.002 0.000 0.870 140 N CB -0.033 38.517 38.487 0.105 0.000 0.979 140 N HN 0.354 8.734 8.380 -0.000 0.000 0.431 141 Q N -0.485 119.298 119.800 -0.029 0.000 2.163 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.198 141 Q C 0.430 176.379 176.000 -0.084 0.000 0.954 141 Q CA 1.071 56.859 55.803 -0.025 0.000 0.851 141 Q CB 0.034 28.804 28.738 0.053 0.000 0.928 141 Q HN 0.414 8.684 8.270 -0.000 0.000 0.459 142 T N -1.757 112.700 114.554 -0.160 0.000 3.410 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.328 142 T C -2.378 172.093 174.700 -0.382 0.000 1.567 142 T CA -1.557 60.426 62.100 -0.195 0.000 1.626 142 T CB 1.387 70.205 68.868 -0.084 0.000 0.939 142 T HN -0.114 8.126 8.240 -0.000 0.000 0.656 143 P HA -0.068 4.352 4.420 -0.000 0.000 0.216 143 P C 1.274 178.315 177.300 -0.433 0.000 1.153 143 P CA 1.038 63.744 63.100 -0.656 0.000 0.848 143 P CB 0.200 31.536 31.700 -0.607 0.000 0.787 144 N N -0.265 118.272 118.700 -0.272 0.000 2.120 144 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 144 N C 1.975 177.379 175.510 -0.177 0.000 1.024 144 N CA 0.934 53.869 53.050 -0.193 0.000 0.852 144 N CB -0.727 37.678 38.487 -0.136 0.000 1.003 144 N HN 0.171 8.551 8.380 -0.000 0.000 0.424 145 R N 0.788 121.191 120.500 -0.161 0.000 2.066 145 R HA 0.036 4.375 4.340 -0.001 0.000 0.232 145 R C 1.999 178.227 176.300 -0.118 0.000 1.131 145 R CA 1.237 57.289 56.100 -0.081 0.000 0.955 145 R CB -0.237 30.070 30.300 0.012 0.000 0.851 145 R HN 0.159 8.429 8.270 -0.000 0.000 0.432 146 A N 1.500 124.088 122.820 -0.387 0.000 1.908 146 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 146 A C 2.017 179.462 177.584 -0.232 0.000 1.181 146 A CA 1.748 53.356 52.037 -0.715 0.000 0.627 146 A CB -0.385 17.786 19.000 -1.383 0.000 0.818 146 A HN 0.357 8.507 8.150 -0.000 0.000 0.445 147 K N -0.765 119.549 120.400 -0.145 0.000 2.097 147 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 147 K C 2.320 178.916 176.600 -0.008 0.000 1.049 147 K CA 1.434 57.719 56.287 -0.003 0.000 0.933 147 K CB -0.185 32.299 32.500 -0.028 0.000 0.717 147 K HN 0.427 8.677 8.250 -0.000 0.000 0.442 148 R N 0.369 120.826 120.500 -0.072 0.000 2.075 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 148 R C 2.315 178.659 176.300 0.075 0.000 1.126 148 R CA 1.204 57.228 56.100 -0.127 0.000 0.963 148 R CB -0.397 29.646 30.300 -0.428 0.000 0.858 148 R HN 0.012 8.282 8.270 -0.000 0.000 0.435 149 V N 1.411 121.432 119.914 0.178 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 149 V C 2.266 178.485 176.094 0.208 0.000 1.047 149 V CA 1.615 64.054 62.300 0.230 0.000 1.035 149 V CB -0.367 31.716 31.823 0.433 0.000 0.658 149 V HN 0.265 8.455 8.190 -0.000 0.000 0.452 150 I N 0.066 120.828 120.570 0.320 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 150 I C 2.521 178.776 176.117 0.229 0.000 1.100 150 I CA 1.842 63.364 61.300 0.369 0.000 1.374 150 I CB -0.609 37.569 38.000 0.296 0.000 1.057 150 I HN 0.307 8.517 8.210 -0.000 0.000 0.413 151 T N -0.084 114.544 114.554 0.123 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.882 176.590 174.700 0.013 0.000 1.054 151 T CA 1.884 64.021 62.100 0.062 0.000 1.135 151 T CB -0.291 68.592 68.868 0.025 0.000 0.869 151 T HN 0.384 8.624 8.240 -0.000 0.000 0.466 152 T N 1.643 116.190 114.554 -0.011 0.000 2.708 152 T HA -0.021 4.329 4.350 -0.001 0.000 0.266 152 T C 1.544 176.108 174.700 -0.226 0.000 1.037 152 T CA 0.945 62.950 62.100 -0.159 0.000 1.146 152 T CB -0.444 68.308 68.868 -0.194 0.000 0.865 152 T HN 0.250 8.490 8.240 -0.000 0.000 0.435 153 F N 1.320 121.216 119.950 -0.090 0.000 2.186 153 F HA 0.091 4.617 4.527 -0.001 0.000 0.299 153 F C 2.551 178.223 175.800 -0.213 0.000 1.090 153 F CA 0.572 58.491 58.000 -0.134 0.000 1.307 153 F CB -0.419 38.607 39.000 0.044 0.000 1.019 153 F HN -0.013 8.287 8.300 -0.000 0.000 0.489 154 R N -0.195 120.370 120.500 0.109 0.000 2.066 154 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 154 R C 2.170 178.395 176.300 -0.125 0.000 1.131 154 R CA 2.032 58.169 56.100 0.061 0.000 0.955 154 R CB -0.362 30.001 30.300 0.105 0.000 0.851 154 R HN 0.394 8.664 8.270 -0.000 0.000 0.432 155 T N -4.351 110.109 114.554 -0.156 0.000 3.037 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 155 T C 1.311 175.833 174.700 -0.297 0.000 1.073 155 T CA 0.543 62.532 62.100 -0.184 0.000 1.091 155 T CB 0.656 69.462 68.868 -0.104 0.000 0.935 155 T HN 0.395 8.635 8.240 -0.000 0.000 0.488 156 G N 1.764 110.327 108.800 -0.396 0.000 2.153 156 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.252 156 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.252 156 G C 0.260 174.926 174.900 -0.390 0.000 0.994 156 G CA 0.849 45.683 45.100 -0.444 0.000 0.698 156 G HN 1.234 9.524 8.290 -0.000 0.000 0.521 157 T N -4.674 109.682 114.554 -0.331 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.368 174.898 174.700 -0.283 0.000 1.063 157 T CA -0.481 61.452 62.100 -0.278 0.000 1.010 157 T CB 1.331 70.141 68.868 -0.096 0.000 1.214 157 T HN 0.287 8.527 8.240 -0.000 0.000 0.533 158 W N 0.312 121.612 121.300 0.000 0.000 3.325 158 W HA 0.250 4.910 4.660 -0.001 0.000 0.370 158 W C 0.850 177.427 176.519 0.096 0.000 1.169 158 W CA -0.593 56.786 57.345 0.058 0.000 1.874 158 W CB 0.029 29.506 29.460 0.027 0.000 1.076 158 W HN 0.726 8.906 8.180 -0.000 0.000 0.684 159 D N 0.959 121.482 120.400 0.205 0.000 2.172 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 159 D C 2.202 178.567 176.300 0.107 0.000 0.999 159 D CA 1.819 55.899 54.000 0.132 0.000 0.856 159 D CB -0.564 40.272 40.800 0.059 0.000 0.934 159 D HN 0.207 8.577 8.370 -0.000 0.000 0.453 160 A N -0.828 122.046 122.820 0.091 0.000 2.168 160 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 160 A C 1.311 178.770 177.584 -0.208 0.000 1.152 160 A CA 0.733 52.724 52.037 -0.076 0.000 0.716 160 A CB -0.455 18.452 19.000 -0.154 0.000 0.794 160 A HN 0.282 8.432 8.150 -0.000 0.000 0.465 161 Y N -0.450 119.912 120.300 0.103 0.000 2.442 161 Y HA 0.217 4.766 4.550 -0.002 0.000 0.250 161 Y C 0.390 176.313 175.900 0.039 0.000 1.113 161 Y CA -0.104 58.042 58.100 0.077 0.000 1.273 161 Y CB 0.451 38.980 38.460 0.115 0.000 1.138 161 Y HN 0.051 8.331 8.280 -0.000 0.000 0.522 162 K N 1.675 122.176 120.400 0.169 0.000 2.312 162 K HA 0.155 4.474 4.320 -0.001 0.000 0.287 162 K C -0.158 176.470 176.600 0.047 0.000 1.062 162 K CA 0.250 56.594 56.287 0.095 0.000 0.934 162 K CB 0.522 33.077 32.500 0.092 0.000 1.027 162 K HN 0.190 8.440 8.250 -0.000 0.000 0.478 163 N N 0.188 118.906 118.700 0.031 0.000 2.465 163 N HA -0.136 4.603 4.740 -0.001 0.000 0.167 163 N C 0.037 175.551 175.510 0.007 0.000 1.661 163 N CA 0.496 53.553 53.050 0.010 0.000 3.293 163 N CB -0.845 37.641 38.487 -0.003 0.000 1.502 163 N HN 0.276 8.656 8.380 -0.000 0.000 1.128 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.081 42.059 0.036 0.000 0.961 164 L HN 0.000 8.230 8.230 -0.000 0.000 0.502