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 1cx1_22_A DATA FIRST_RESID 1 DATA SEQUENCE ASLDSEVELL PHTSFAESLG PWSLYGTSEP VFADGRMcVD LPGGQGNPWD DATA SEQUENCE AGLVYNGVPV GEGESYVLSF TASATPDMPV RVLVGEGGGA YRTAFEQGSA DATA SEQUENCE PLTGEPATRE YAFTSNLTFP PDGDAPGQVA FHLGKAGAYE FcISQVSLTT DATA SEQUENCE SAT 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 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 S N -2.096 113.587 115.700 -0.027 0.000 4.067 2 S HA -0.391 4.076 4.470 -0.005 0.000 0.505 2 S C 0.435 175.028 174.600 -0.011 0.000 1.684 2 S CA 2.892 61.082 58.200 -0.017 0.000 4.003 2 S CB -1.054 62.128 63.200 -0.029 0.000 1.163 2 S HN -0.001 8.295 8.310 -0.023 0.000 0.458 3 L N -0.787 120.426 121.223 -0.016 0.000 7.836 3 L HA -0.361 3.971 4.340 -0.014 0.000 0.064 3 L C -1.490 175.378 176.870 -0.004 0.000 1.275 3 L CA 1.544 56.378 54.840 -0.011 0.000 1.424 3 L CB -0.416 41.638 42.059 -0.008 0.000 2.916 3 L HN 0.347 8.536 8.230 -0.025 0.025 1.197 4 D N 0.380 120.779 120.400 -0.002 0.000 2.461 4 D HA -0.138 4.502 4.640 0.000 0.000 0.231 4 D C -0.216 176.088 176.300 0.007 0.000 1.208 4 D CA 1.595 55.596 54.000 0.001 0.000 0.879 4 D CB 0.006 40.807 40.800 0.002 0.000 1.220 4 D HN -0.025 8.343 8.370 -0.003 0.000 0.480 5 S N 0.303 116.009 115.700 0.009 0.000 2.964 5 S HA -0.302 4.178 4.470 0.017 0.000 0.829 5 S C -0.525 174.089 174.600 0.023 0.000 0.843 5 S CA 0.732 58.942 58.200 0.017 0.000 1.458 5 S CB 0.058 63.270 63.200 0.018 0.000 1.044 5 S HN 0.113 8.428 8.310 0.007 0.000 0.490 6 E N 3.797 124.015 120.200 0.029 0.000 2.360 6 E HA -0.046 4.324 4.350 0.034 0.000 0.269 6 E C 0.414 177.050 176.600 0.060 0.000 1.022 6 E CA 0.123 56.548 56.400 0.042 0.000 0.887 6 E CB 0.569 30.298 29.700 0.049 0.000 0.990 6 E HN 0.005 8.381 8.360 0.026 0.000 0.426 7 V N 5.226 125.181 119.914 0.069 0.000 2.220 7 V HA -0.273 3.893 4.120 0.076 0.000 0.236 7 V C -0.387 175.784 176.094 0.127 0.000 1.314 7 V CA 0.028 62.382 62.300 0.090 0.000 1.349 7 V CB -2.025 29.853 31.823 0.093 0.000 1.428 7 V HN 0.504 8.728 8.190 0.057 0.000 0.495 8 E N 6.627 126.895 120.200 0.114 0.000 1.896 8 E HA -0.151 4.422 4.350 0.155 -0.129 0.276 8 E C -0.115 176.581 176.600 0.161 0.000 1.171 8 E CA -0.243 56.239 56.400 0.136 0.000 1.118 8 E CB -0.938 28.826 29.700 0.107 0.000 1.077 8 E HN 0.223 8.608 8.360 0.091 0.030 0.452 9 L N 3.179 124.519 121.223 0.195 0.000 2.450 9 L HA -0.175 4.265 4.340 0.168 0.000 0.224 9 L C -0.533 176.480 176.870 0.239 0.000 1.149 9 L CA 1.374 56.335 54.840 0.201 0.000 0.816 9 L CB 0.372 42.561 42.059 0.217 0.000 0.932 9 L HN 0.199 8.532 8.230 0.212 0.024 0.449 10 L N -1.831 119.552 121.223 0.267 0.000 2.433 10 L HA 0.568 5.097 4.340 0.315 0.000 0.256 10 L C -2.093 174.914 176.870 0.229 0.000 1.063 10 L CA -3.262 51.760 54.840 0.304 0.000 0.922 10 L CB 0.799 43.101 42.059 0.405 0.000 1.238 10 L HN -0.373 7.942 8.230 0.247 0.064 0.466 11 P HA -0.046 4.449 4.420 0.125 0.000 0.311 11 P C -1.655 175.766 177.300 0.201 0.000 1.543 11 P CA 0.741 63.935 63.100 0.157 0.000 0.766 11 P CB -1.840 29.940 31.700 0.133 0.000 1.711 12 H N 0.694 119.805 119.070 0.069 0.000 3.239 12 H HA 0.220 4.792 4.556 0.027 0.000 0.320 12 H C -1.802 173.513 175.328 -0.022 0.000 1.074 12 H CA 0.336 56.404 56.048 0.032 0.000 1.553 12 H CB 1.293 31.083 29.762 0.047 0.000 1.752 12 H HN 0.243 8.505 8.280 0.217 0.149 0.513 13 T N 5.942 120.316 114.554 -0.299 0.000 3.866 13 T HA 0.195 4.316 4.350 -0.382 0.000 0.241 13 T C -1.260 173.283 174.700 -0.262 0.000 1.017 13 T CA -0.038 61.891 62.100 -0.285 0.000 1.300 13 T CB -0.193 68.582 68.868 -0.155 0.000 0.968 13 T HN -0.044 8.022 8.240 -0.289 0.000 0.595 14 S N 3.503 119.022 115.700 -0.301 0.000 2.235 14 S HA 0.295 4.789 4.470 -0.104 -0.087 0.152 14 S C -0.377 174.235 174.600 0.021 0.000 1.649 14 S CA -0.792 57.321 58.200 -0.145 0.000 1.277 14 S CB 0.450 63.546 63.200 -0.175 0.000 1.299 14 S HN 0.000 7.987 8.310 -0.539 0.000 0.388 15 F N 3.519 123.323 119.950 -0.244 0.000 2.697 15 F HA -0.027 4.446 4.527 -0.091 0.000 0.298 15 F C 0.445 176.234 175.800 -0.019 0.000 1.308 15 F CA -1.082 56.843 58.000 -0.124 0.000 1.447 15 F CB -2.461 36.453 39.000 -0.144 0.000 1.082 15 F HN 0.373 8.726 8.300 0.209 0.073 0.517 16 A N -0.168 122.713 122.820 0.102 0.000 1.956 16 A HA -0.067 4.327 4.320 0.103 -0.012 0.212 16 A C 0.881 178.472 177.584 0.011 0.000 1.188 16 A CA 2.083 54.157 52.037 0.062 0.000 0.675 16 A CB 0.658 19.658 19.000 0.001 0.000 0.845 16 A HN 0.295 8.296 8.150 0.049 0.178 0.455 17 E N -2.056 118.116 120.200 -0.046 0.000 2.184 17 E HA 0.135 4.271 4.350 -0.357 0.000 0.194 17 E C 0.135 176.633 176.600 -0.170 0.000 0.978 17 E CA 0.365 56.645 56.400 -0.199 0.000 0.998 17 E CB 1.750 31.362 29.700 -0.146 0.000 1.240 17 E HN -0.593 7.751 8.360 -0.025 0.000 0.492 18 S N -0.916 114.761 115.700 -0.038 0.000 2.617 18 S HA 0.159 4.698 4.470 0.114 0.000 0.283 18 S C 1.024 175.620 174.600 -0.006 0.000 1.189 18 S CA -0.913 57.313 58.200 0.043 0.000 1.036 18 S CB 1.182 64.397 63.200 0.024 0.000 1.014 18 S HN 0.028 8.321 8.310 -0.028 0.000 0.522 19 L N 1.962 123.139 121.223 -0.077 0.000 1.955 19 L HA -0.226 3.614 4.340 -0.833 0.000 0.213 19 L C 1.222 177.825 176.870 -0.444 0.000 1.072 19 L CA 2.677 57.236 54.840 -0.469 0.000 0.755 19 L CB 0.372 42.241 42.059 -0.317 0.000 0.888 19 L HN 0.546 8.800 8.230 0.039 0.000 0.432 20 G N -5.114 103.576 108.800 -0.183 0.000 2.352 20 G HA2 -0.180 3.446 3.960 -0.557 0.000 0.324 20 G HA3 -0.180 3.622 3.960 -0.263 0.000 0.324 20 G C -2.238 172.575 174.900 -0.145 0.000 1.249 20 G CA -0.701 44.212 45.100 -0.311 0.000 1.053 20 G HN -0.394 7.809 8.290 -0.146 0.000 0.492 21 P HA 0.139 4.576 4.420 0.028 0.000 0.245 21 P C -0.283 177.170 177.300 0.256 0.000 1.212 21 P CA 0.065 63.219 63.100 0.090 0.000 0.774 21 P CB 0.447 32.209 31.700 0.103 0.000 0.999 22 W N -2.660 118.619 121.300 -0.036 0.000 1.833 22 W HA -0.055 4.770 4.660 0.199 -0.045 0.390 22 W C -0.399 176.103 176.519 -0.027 0.000 1.680 22 W CA 0.363 57.742 57.345 0.056 0.000 1.828 22 W CB 0.673 30.223 29.460 0.149 0.000 1.357 22 W HN -0.591 7.827 8.180 0.527 0.078 0.720 23 S N -3.222 112.574 115.700 0.160 0.000 2.720 23 S HA 0.241 4.653 4.470 -0.096 0.000 0.287 23 S C -2.090 172.362 174.600 -0.246 0.000 1.168 23 S CA -0.852 57.283 58.200 -0.108 0.000 0.832 23 S CB 2.781 65.861 63.200 -0.201 0.000 1.166 23 S HN 0.266 8.619 8.310 0.229 0.094 0.493 24 L N -6.084 114.772 121.223 -0.612 0.000 3.002 24 L HA 0.666 4.846 4.340 -0.548 -0.169 0.267 24 L C -1.726 174.741 176.870 -0.670 0.000 0.997 24 L CA -0.349 54.148 54.840 -0.570 0.000 0.961 24 L CB 2.237 44.228 42.059 -0.113 0.000 1.502 24 L HN 0.234 8.028 8.230 -0.727 0.000 0.408 25 Y N -4.845 115.487 120.300 0.054 0.000 3.118 25 Y HA 0.097 4.659 4.550 0.019 0.000 0.420 25 Y C -0.880 175.028 175.900 0.014 0.000 1.206 25 Y CA -0.904 57.212 58.100 0.027 0.000 1.170 25 Y CB -0.010 38.462 38.460 0.021 0.000 2.056 25 Y HN -0.038 8.377 8.280 0.225 0.000 0.432 26 G N -1.116 107.798 108.800 0.190 0.000 2.304 26 G HA2 -0.345 3.584 3.960 -0.051 0.000 0.252 26 G HA3 -0.345 3.799 3.960 0.003 -0.182 0.252 26 G C -1.149 173.768 174.900 0.028 0.000 1.014 26 G CA 1.228 46.343 45.100 0.024 0.000 0.619 26 G HN 0.350 8.744 8.290 0.174 0.000 0.525 27 T N -0.571 114.028 114.554 0.076 0.000 2.886 27 T HA 0.020 4.385 4.350 0.025 0.000 0.259 27 T C -0.566 174.161 174.700 0.045 0.000 1.125 27 T CA -2.076 60.056 62.100 0.052 0.000 0.988 27 T CB 1.143 70.059 68.868 0.080 0.000 2.203 27 T HN -0.541 7.660 8.240 0.130 0.117 0.552 28 S N 0.127 115.853 115.700 0.045 0.000 2.694 28 S HA 0.098 4.581 4.470 0.021 0.000 0.278 28 S C -0.972 173.639 174.600 0.018 0.000 1.152 28 S CA -0.584 57.633 58.200 0.028 0.000 1.010 28 S CB 1.116 64.332 63.200 0.026 0.000 1.104 28 S HN 0.135 8.479 8.310 0.057 0.000 0.547 29 E N 0.696 120.894 120.200 -0.003 0.000 2.129 29 E HA 0.112 4.445 4.350 -0.028 0.000 0.283 29 E C -1.317 175.241 176.600 -0.069 0.000 1.080 29 E CA -1.652 54.728 56.400 -0.034 0.000 0.867 29 E CB -0.724 28.954 29.700 -0.038 0.000 1.056 29 E HN 0.214 8.574 8.360 -0.001 0.000 0.404 30 P HA -0.032 4.549 4.420 -0.062 -0.198 0.269 30 P C -0.933 176.201 177.300 -0.276 0.000 1.205 30 P CA -0.201 62.816 63.100 -0.139 0.000 0.780 30 P CB 0.483 32.092 31.700 -0.152 0.000 0.858 31 V N 2.438 122.203 119.914 -0.248 0.000 2.509 31 V HA 0.198 4.002 4.120 -0.528 0.000 0.289 31 V C -0.971 175.050 176.094 -0.121 0.000 1.026 31 V CA -0.800 61.334 62.300 -0.277 0.000 0.872 31 V CB 1.861 33.642 31.823 -0.071 0.000 1.017 31 V HN -0.160 7.945 8.190 -0.142 0.000 0.436 32 F N 5.176 125.123 119.950 -0.005 0.000 2.651 32 F HA 0.280 4.978 4.527 0.004 -0.169 0.347 32 F C -0.254 175.540 175.800 -0.010 0.000 1.284 32 F CA -3.478 54.517 58.000 -0.008 0.000 1.175 32 F CB -2.541 36.443 39.000 -0.028 0.000 1.542 32 F HN 0.199 7.555 8.300 -1.574 0.000 0.661 33 A N 4.882 127.843 122.820 0.235 0.000 2.464 33 A HA -0.241 4.169 4.320 0.151 0.000 0.274 33 A C 0.951 178.585 177.584 0.083 0.000 1.633 33 A CA 0.738 52.857 52.037 0.137 0.000 1.015 33 A CB 0.336 19.380 19.000 0.073 0.000 1.454 33 A HN 0.170 8.396 8.150 0.165 0.023 0.665 34 D N -1.317 119.106 120.400 0.039 0.000 2.205 34 D HA -0.259 4.379 4.640 -0.004 0.000 0.190 34 D C 0.665 176.966 176.300 0.002 0.000 1.002 34 D CA 2.499 56.504 54.000 0.008 0.000 0.848 34 D CB -0.060 40.741 40.800 0.001 0.000 0.975 34 D HN 0.157 8.548 8.370 0.036 0.000 0.449 35 G N -4.759 104.050 108.800 0.014 0.000 4.908 35 G HA2 0.138 4.238 3.960 0.007 0.000 0.267 35 G HA3 0.138 4.093 3.960 -0.007 0.000 0.267 35 G C -2.118 172.803 174.900 0.035 0.000 0.958 35 G CA -0.267 44.840 45.100 0.012 0.000 0.743 35 G HN -0.115 8.185 8.290 0.017 0.000 0.410 36 R N -4.436 116.101 120.500 0.061 0.000 2.698 36 R HA 0.168 4.543 4.340 0.059 0.000 0.275 36 R C -2.352 174.006 176.300 0.097 0.000 1.001 36 R CA -1.652 54.481 56.100 0.056 0.000 0.896 36 R CB 2.343 32.645 30.300 0.002 0.000 1.218 36 R HN -0.820 7.493 8.270 0.071 0.000 0.462 37 M N 2.840 122.501 119.600 0.103 0.000 2.227 37 M HA 0.501 5.199 4.480 0.062 -0.181 0.335 37 M C -2.276 174.052 176.300 0.046 0.000 1.053 37 M CA -1.331 54.017 55.300 0.080 0.000 0.973 37 M CB 2.870 35.530 32.600 0.100 0.000 1.623 37 M HN 0.246 8.598 8.290 0.103 0.000 0.434 38 c N 5.753 124.368 118.600 0.023 0.000 2.667 38 c HA 1.078 5.891 4.570 0.045 -0.216 0.323 38 c C -1.251 172.877 174.090 0.064 0.000 1.214 38 c CA -2.393 53.959 56.329 0.038 0.000 1.721 38 c CB 3.339 45.856 42.510 0.011 0.000 2.275 38 c HN -0.010 8.224 8.230 0.007 0.000 0.491 39 V N -1.137 118.852 119.914 0.124 0.000 2.735 39 V HA 0.557 4.719 4.120 0.069 0.000 0.310 39 V C -1.868 174.298 176.094 0.120 0.000 1.061 39 V CA -2.318 60.053 62.300 0.118 0.000 0.913 39 V CB 2.237 34.159 31.823 0.166 0.000 1.005 39 V HN 0.367 8.658 8.190 0.168 0.000 0.428 40 D N 5.767 126.218 120.400 0.084 0.000 2.338 40 D HA 0.076 4.769 4.640 0.088 0.000 0.255 40 D C -1.086 175.273 176.300 0.097 0.000 1.237 40 D CA 1.478 55.527 54.000 0.082 0.000 0.883 40 D CB 0.294 41.125 40.800 0.052 0.000 1.087 40 D HN 0.821 9.229 8.370 0.063 0.000 0.485 41 L N 3.856 125.161 121.223 0.136 0.000 2.679 41 L HA 0.314 4.704 4.340 0.084 0.000 0.238 41 L C -2.179 174.762 176.870 0.119 0.000 1.330 41 L CA -3.467 51.454 54.840 0.134 0.000 0.935 41 L CB -0.740 41.447 42.059 0.215 0.000 1.243 41 L HN -0.228 8.097 8.230 0.158 0.000 0.484 42 P HA -0.014 4.452 4.420 0.077 0.000 0.196 42 P C -0.661 176.649 177.300 0.017 0.000 1.130 42 P CA 0.234 63.366 63.100 0.053 0.000 0.860 42 P CB 0.950 32.671 31.700 0.035 0.000 0.705 43 G N -5.818 102.979 108.800 -0.005 0.000 2.623 43 G HA2 -0.034 3.899 3.960 -0.046 0.000 0.290 43 G HA3 -0.034 3.978 3.960 -0.027 -0.068 0.290 43 G C -1.625 173.251 174.900 -0.040 0.000 1.437 43 G CA -0.430 44.652 45.100 -0.030 0.000 0.798 43 G HN -0.520 7.769 8.290 -0.001 0.000 0.488 44 G N -2.285 106.481 108.800 -0.057 0.000 2.260 44 G HA2 -0.231 3.696 3.960 -0.056 0.000 0.179 44 G HA3 -0.231 3.698 3.960 -0.053 0.000 0.179 44 G C -0.841 174.004 174.900 -0.092 0.000 1.002 44 G CA -0.230 44.833 45.100 -0.062 0.000 0.677 44 G HN -0.039 8.212 8.290 -0.064 0.000 0.486 45 Q N 0.634 120.366 119.800 -0.114 0.000 2.331 45 Q HA 0.122 4.355 4.340 -0.179 0.000 0.257 45 Q C -1.371 174.510 176.000 -0.198 0.000 0.957 45 Q CA -0.907 54.792 55.803 -0.172 0.000 0.923 45 Q CB 1.036 29.660 28.738 -0.189 0.000 1.212 45 Q HN -0.159 7.994 8.270 -0.100 0.056 0.443 46 G N 2.242 110.908 108.800 -0.223 0.000 4.084 46 G HA2 0.075 3.937 3.960 -0.163 0.000 0.293 46 G HA3 0.075 3.943 3.960 -0.153 0.000 0.293 46 G C -2.121 172.571 174.900 -0.348 0.000 1.303 46 G CA -0.242 44.734 45.100 -0.206 0.000 1.289 46 G HN 0.484 8.639 8.290 -0.225 0.000 0.609 47 N N -2.703 115.679 118.700 -0.529 0.000 3.193 47 N HA 0.080 4.332 4.740 -0.812 0.000 0.234 47 N C -2.622 172.371 175.510 -0.862 0.000 1.267 47 N CA -2.210 50.180 53.050 -1.101 0.000 0.875 47 N CB 0.679 37.914 38.487 -2.087 0.000 1.592 47 N HN -0.740 7.306 8.380 -0.426 0.078 0.648 48 P HA -0.130 4.419 4.420 -0.204 -0.251 0.218 48 P C -0.296 176.744 177.300 -0.433 0.000 1.146 48 P CA 1.769 64.748 63.100 -0.202 0.000 0.820 48 P CB 0.269 31.998 31.700 0.049 0.000 0.778 49 W N -7.223 113.775 121.300 -0.503 0.000 3.040 49 W HA 0.240 3.853 4.660 -1.745 0.000 0.444 49 W C -1.524 174.758 176.519 -0.395 0.000 0.793 49 W CA -1.699 55.191 57.345 -0.758 0.000 2.104 49 W CB -1.520 27.719 29.460 -0.369 0.000 1.060 49 W HN -0.182 7.866 8.180 -0.146 0.045 0.842 50 D N -0.032 119.992 120.400 -0.626 0.000 2.556 50 D HA 0.130 4.525 4.640 -0.407 0.000 0.237 50 D C -1.949 174.209 176.300 -0.237 0.000 1.296 50 D CA -0.228 53.488 54.000 -0.472 0.000 0.807 50 D CB 1.315 41.766 40.800 -0.581 0.000 1.084 50 D HN -0.688 7.242 8.370 -0.577 0.093 0.510 51 A N -3.761 118.975 122.820 -0.141 0.000 2.583 51 A HA 0.787 5.428 4.320 0.110 -0.256 0.298 51 A C -2.181 175.484 177.584 0.135 0.000 1.055 51 A CA -0.169 51.885 52.037 0.029 0.000 0.714 51 A CB 2.362 21.351 19.000 -0.018 0.000 1.277 51 A HN -0.904 7.116 8.150 -0.217 0.000 0.406 52 G N -0.645 108.289 108.800 0.223 0.000 2.362 52 G HA2 0.083 4.125 3.960 0.137 0.000 0.288 52 G HA3 0.083 4.438 3.960 0.304 -0.213 0.288 52 G C -2.804 172.216 174.900 0.200 0.000 1.305 52 G CA 0.373 45.605 45.100 0.220 0.000 0.910 52 G HN -0.189 8.254 8.290 0.255 0.000 0.518 53 L N -2.339 118.966 121.223 0.138 0.000 2.578 53 L HA 0.850 5.310 4.340 0.005 -0.117 0.259 53 L C -0.200 176.655 176.870 -0.024 0.000 1.082 53 L CA -1.714 53.154 54.840 0.046 0.000 0.843 53 L CB 2.049 44.153 42.059 0.076 0.000 1.535 53 L HN -0.439 7.885 8.230 0.157 0.000 0.510 54 V N -9.035 110.853 119.914 -0.043 0.000 3.279 54 V HA 0.565 4.655 4.120 -0.208 -0.095 0.296 54 V C -1.964 173.982 176.094 -0.247 0.000 1.470 54 V CA -1.496 60.717 62.300 -0.145 0.000 1.065 54 V CB 3.930 35.709 31.823 -0.072 0.000 1.124 54 V HN -0.164 8.076 8.190 0.084 0.000 0.461 55 Y N -1.402 118.540 120.300 -0.597 0.000 2.575 55 Y HA 0.103 4.275 4.550 -0.630 0.000 0.346 55 Y C -2.987 172.543 175.900 -0.616 0.000 1.260 55 Y CA 0.418 57.988 58.100 -0.883 0.000 1.317 55 Y CB 1.925 39.027 38.460 -2.263 0.000 1.352 55 Y HN -0.291 7.776 8.280 -0.355 0.000 0.492 56 N N 4.518 122.397 118.700 -1.368 0.000 2.717 56 N HA 0.087 4.471 4.740 -0.765 -0.103 0.314 56 N C -1.052 173.610 175.510 -1.414 0.000 1.324 56 N CA -1.058 51.368 53.050 -1.039 0.000 0.902 56 N CB 2.009 40.184 38.487 -0.520 0.000 1.126 56 N HN 0.316 8.054 8.380 -1.071 0.000 0.579 57 G N -1.113 107.295 108.800 -0.653 0.000 2.546 57 G HA2 -0.252 3.596 3.960 -0.186 0.000 0.285 57 G HA3 -0.252 3.529 3.960 -0.298 0.000 0.285 57 G C -1.437 173.322 174.900 -0.235 0.000 1.105 57 G CA 0.341 45.230 45.100 -0.353 0.000 1.189 57 G HN 0.310 8.329 8.290 -0.453 0.000 0.534 58 V N -0.022 119.782 119.914 -0.183 0.000 2.811 58 V HA 0.046 4.133 4.120 -0.055 0.000 0.266 58 V C -2.078 173.957 176.094 -0.099 0.000 0.872 58 V CA -1.891 60.336 62.300 -0.122 0.000 0.992 58 V CB 1.808 33.533 31.823 -0.163 0.000 1.016 58 V HN -0.331 7.749 8.190 -0.184 0.000 0.496 59 P HA 0.211 4.833 4.420 0.048 -0.173 0.271 59 P C -1.294 176.006 177.300 0.001 0.000 1.233 59 P CA -0.684 62.432 63.100 0.027 0.000 0.764 59 P CB 0.082 31.829 31.700 0.078 0.000 0.825 60 V N 4.095 124.054 119.914 0.076 0.000 2.435 60 V HA 0.116 4.222 4.120 -0.024 0.000 0.290 60 V C -0.769 175.454 176.094 0.215 0.000 1.030 60 V CA -0.300 62.077 62.300 0.128 0.000 0.881 60 V CB 1.743 33.727 31.823 0.269 0.000 0.983 60 V HN 0.420 8.703 8.190 0.155 0.000 0.445 61 G N 5.841 114.825 108.800 0.306 0.000 2.603 61 G HA2 0.213 4.224 3.960 0.085 0.000 0.324 61 G HA3 0.213 4.259 3.960 0.143 0.000 0.324 61 G C -1.895 173.070 174.900 0.108 0.000 1.178 61 G CA -1.562 43.629 45.100 0.152 0.000 1.023 61 G HN 0.333 8.961 8.290 0.562 0.000 0.482 62 E N 6.801 127.026 120.200 0.041 0.000 2.820 62 E HA -0.589 3.883 4.350 0.057 -0.088 0.251 62 E C -0.071 176.539 176.600 0.015 0.000 0.944 62 E CA 1.993 58.407 56.400 0.023 0.000 0.955 62 E CB -0.455 29.225 29.700 -0.033 0.000 0.904 62 E HN 0.342 8.699 8.360 -0.005 0.000 0.513 63 G N 7.555 116.363 108.800 0.013 0.000 2.699 63 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.198 63 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.198 63 G C -0.867 174.011 174.900 -0.036 0.000 1.033 63 G CA -0.254 44.840 45.100 -0.010 0.000 0.728 63 G HN 0.693 8.885 8.290 0.027 0.115 0.484 64 E N 1.617 121.787 120.200 -0.051 0.000 2.254 64 E HA 0.406 4.679 4.350 -0.129 0.000 0.258 64 E C -1.688 174.788 176.600 -0.206 0.000 1.033 64 E CA -1.510 54.805 56.400 -0.141 0.000 0.893 64 E CB 3.152 32.730 29.700 -0.204 0.000 1.204 64 E HN -0.189 8.107 8.360 -0.011 0.057 0.425 65 S N -0.968 114.545 115.700 -0.312 0.000 2.532 65 S HA 0.817 5.143 4.470 -0.437 -0.119 0.301 65 S C -1.366 172.902 174.600 -0.553 0.000 1.083 65 S CA -0.562 57.403 58.200 -0.392 0.000 1.025 65 S CB 2.248 65.303 63.200 -0.242 0.000 1.056 65 S HN 0.149 8.280 8.310 -0.298 0.000 0.494 66 Y N 0.559 120.460 120.300 -0.664 0.000 2.654 66 Y HA 0.123 4.602 4.550 -0.118 0.000 0.327 66 Y C -0.737 175.144 175.900 -0.033 0.000 1.122 66 Y CA -0.758 57.171 58.100 -0.286 0.000 1.227 66 Y CB 3.671 42.030 38.460 -0.168 0.000 1.370 66 Y HN -0.435 7.208 8.280 -1.063 0.000 0.528 67 V N -5.252 114.902 119.914 0.400 0.000 3.048 67 V HA 0.291 4.877 4.120 0.436 -0.204 0.303 67 V C -2.064 174.297 176.094 0.445 0.000 1.214 67 V CA -0.526 62.001 62.300 0.378 0.000 0.984 67 V CB 4.284 36.221 31.823 0.190 0.000 1.054 67 V HN 0.046 8.537 8.190 0.501 0.000 0.430 68 L N 3.767 125.251 121.223 0.435 0.000 2.404 68 L HA 0.558 5.248 4.340 0.364 -0.131 0.272 68 L C -1.437 175.548 176.870 0.192 0.000 0.980 68 L CA -0.389 54.686 54.840 0.392 0.000 0.836 68 L CB 3.892 46.262 42.059 0.519 0.000 1.238 68 L HN -0.140 8.340 8.230 0.417 0.000 0.408 69 S N 6.334 122.100 115.700 0.110 0.000 2.567 69 S HA 0.705 5.208 4.470 -0.307 -0.217 0.262 69 S C -0.269 174.280 174.600 -0.084 0.000 1.237 69 S CA -1.677 56.456 58.200 -0.111 0.000 1.093 69 S CB 0.253 63.403 63.200 -0.083 0.000 1.095 69 S HN -0.098 8.313 8.310 0.168 0.000 0.489 70 F N 1.469 121.389 119.950 -0.051 0.000 2.394 70 F HA 0.354 4.868 4.527 -0.021 0.000 0.340 70 F C -0.814 174.939 175.800 -0.078 0.000 1.105 70 F CA -2.562 55.426 58.000 -0.019 0.000 1.124 70 F CB 0.731 39.775 39.000 0.073 0.000 1.145 70 F HN -0.378 7.566 8.300 -0.593 0.000 0.505 71 T N 0.904 115.454 114.554 -0.006 0.000 2.727 71 T HA -0.031 4.212 4.350 -0.179 0.000 0.295 71 T C -1.172 173.498 174.700 -0.049 0.000 0.915 71 T CA -0.345 61.694 62.100 -0.101 0.000 1.066 71 T CB -0.591 68.202 68.868 -0.125 0.000 0.891 71 T HN -0.037 8.206 8.240 0.006 0.000 0.516 72 A N 6.231 129.008 122.820 -0.071 0.000 2.594 72 A HA 0.797 5.129 4.320 -0.423 -0.266 0.296 72 A C -1.972 175.505 177.584 -0.178 0.000 1.061 72 A CA -0.457 51.443 52.037 -0.230 0.000 0.689 72 A CB 3.672 22.601 19.000 -0.118 0.000 1.280 72 A HN -0.255 7.826 8.150 -0.115 0.000 0.406 73 S N 0.007 115.534 115.700 -0.288 0.000 2.557 73 S HA 0.474 4.895 4.470 -0.083 0.000 0.291 73 S C -1.286 173.190 174.600 -0.207 0.000 1.116 73 S CA -1.375 56.726 58.200 -0.165 0.000 0.992 73 S CB 2.837 65.950 63.200 -0.145 0.000 1.028 73 S HN -0.128 7.897 8.310 -0.476 0.000 0.484 74 A N 4.053 126.776 122.820 -0.161 0.000 2.289 74 A HA 0.766 4.851 4.320 -0.677 -0.171 0.298 74 A C -0.631 176.736 177.584 -0.362 0.000 1.208 74 A CA -1.783 49.990 52.037 -0.441 0.000 0.845 74 A CB 1.574 20.416 19.000 -0.263 0.000 1.125 74 A HN 0.630 8.678 8.150 -0.063 0.065 0.517 75 T N 2.379 116.664 114.554 -0.448 0.000 2.906 75 T HA 0.476 4.776 4.350 -0.083 0.000 0.302 75 T C -2.137 172.539 174.700 -0.039 0.000 1.002 75 T CA -3.370 58.636 62.100 -0.157 0.000 0.988 75 T CB 1.155 69.961 68.868 -0.103 0.000 0.972 75 T HN -0.274 7.556 8.240 -0.682 0.000 0.447 76 P HA -0.073 4.372 4.420 0.042 0.000 0.339 76 P C -1.807 175.562 177.300 0.115 0.000 1.413 76 P CA -0.495 62.661 63.100 0.092 0.000 0.833 76 P CB 0.379 32.154 31.700 0.126 0.000 2.004 77 D N -2.177 118.318 120.400 0.157 0.000 2.332 77 D HA 0.079 4.923 4.640 0.154 -0.112 0.252 77 D C -0.287 176.190 176.300 0.295 0.000 1.050 77 D CA -0.283 53.827 54.000 0.183 0.000 0.970 77 D CB 1.641 42.510 40.800 0.114 0.000 1.141 77 D HN -0.165 8.285 8.370 0.134 0.000 0.485 78 M N -2.768 117.022 119.600 0.317 0.000 3.130 78 M HA 0.046 4.612 4.480 0.143 0.000 0.212 78 M C -2.858 173.594 176.300 0.254 0.000 0.706 78 M CA -0.384 55.061 55.300 0.241 0.000 0.871 78 M CB 2.709 35.398 32.600 0.148 0.000 1.481 78 M HN 0.051 8.511 8.290 0.283 0.000 0.594 79 P HA 0.091 4.602 4.420 0.152 0.000 0.275 79 P C -1.579 175.777 177.300 0.093 0.000 1.228 79 P CA -0.516 62.652 63.100 0.112 0.000 0.786 79 P CB 0.263 31.994 31.700 0.051 0.000 0.927 80 V N -4.060 115.931 119.914 0.128 0.000 3.166 80 V HA 0.446 4.582 4.120 0.028 0.000 0.317 80 V C -1.717 174.385 176.094 0.013 0.000 1.136 80 V CA -3.416 58.932 62.300 0.080 0.000 1.035 80 V CB 3.348 35.262 31.823 0.153 0.000 1.110 80 V HN -0.325 7.842 8.190 0.150 0.112 0.450 81 R N 0.101 120.589 120.500 -0.020 0.000 2.494 81 R HA 0.722 5.057 4.340 -0.008 0.000 0.305 81 R C -2.396 173.865 176.300 -0.065 0.000 0.959 81 R CA -1.072 55.023 56.100 -0.007 0.000 0.864 81 R CB 2.975 33.309 30.300 0.057 0.000 1.159 81 R HN -0.136 8.113 8.270 -0.035 0.000 0.446 82 V N 4.216 124.075 119.914 -0.091 0.000 3.007 82 V HA 0.458 4.448 4.120 -0.217 0.000 0.311 82 V C -2.808 173.215 176.094 -0.117 0.000 1.120 82 V CA -2.919 59.263 62.300 -0.197 0.000 0.980 82 V CB 4.367 35.967 31.823 -0.372 0.000 1.033 82 V HN -0.340 7.824 8.190 -0.043 0.000 0.429 83 L N 0.440 121.551 121.223 -0.187 0.000 2.465 83 L HA 1.041 5.640 4.340 -0.004 -0.261 0.257 83 L C -2.055 174.663 176.870 -0.252 0.000 0.988 83 L CA -1.417 53.340 54.840 -0.138 0.000 0.827 83 L CB 3.798 45.782 42.059 -0.126 0.000 1.397 83 L HN -0.421 7.687 8.230 -0.205 0.000 0.410 84 V N -3.754 116.039 119.914 -0.202 0.000 3.120 84 V HA 0.674 4.778 4.120 -0.250 -0.133 0.303 84 V C -0.725 175.292 176.094 -0.129 0.000 1.238 84 V CA -1.797 60.350 62.300 -0.254 0.000 1.008 84 V CB 3.982 35.472 31.823 -0.554 0.000 1.064 84 V HN -0.045 8.022 8.190 -0.033 0.103 0.434 85 G N 1.641 110.332 108.800 -0.181 0.000 2.347 85 G HA2 -0.087 3.762 3.960 -0.184 0.000 0.224 85 G HA3 -0.087 3.687 3.960 -0.310 0.000 0.224 85 G C -2.716 171.947 174.900 -0.396 0.000 1.318 85 G CA 0.606 45.542 45.100 -0.274 0.000 1.016 85 G HN 0.220 8.388 8.290 -0.203 0.000 0.469 86 E N 0.227 120.018 120.200 -0.682 0.000 2.330 86 E HA 0.291 4.605 4.350 -0.349 -0.174 0.256 86 E C -0.380 176.051 176.600 -0.282 0.000 1.146 86 E CA -2.361 53.732 56.400 -0.510 0.000 0.945 86 E CB 1.238 30.506 29.700 -0.719 0.000 1.182 86 E HN -0.061 7.685 8.360 -1.023 0.000 0.480 87 G N -2.795 105.902 108.800 -0.170 0.000 4.412 87 G HA2 0.083 4.096 3.960 0.088 0.000 0.262 87 G HA3 0.083 4.029 3.960 -0.023 0.000 0.262 87 G C -1.996 172.914 174.900 0.016 0.000 1.142 87 G CA 0.010 45.102 45.100 -0.013 0.000 0.783 87 G HN 0.136 8.319 8.290 -0.178 0.000 0.533 88 G N -1.607 107.084 108.800 -0.180 0.000 1.932 88 G HA2 -0.054 3.722 3.960 -0.307 0.000 0.260 88 G HA3 -0.054 3.811 3.960 -0.158 0.000 0.260 88 G C -1.915 172.629 174.900 -0.594 0.000 1.708 88 G CA 0.388 45.279 45.100 -0.349 0.000 0.912 88 G HN -0.476 7.649 8.290 -0.275 0.000 0.710 89 G N 1.187 109.385 108.800 -1.003 0.000 3.402 89 G HA2 -0.309 3.380 3.960 -0.452 0.000 0.686 89 G HA3 -0.309 3.461 3.960 -0.317 0.000 0.686 89 G C 0.049 174.623 174.900 -0.542 0.000 0.983 89 G CA -0.908 43.848 45.100 -0.574 0.000 0.821 89 G HN -0.413 6.941 8.290 -1.560 0.000 0.500 90 A N 5.644 128.257 122.820 -0.345 0.000 3.310 90 A HA -0.415 3.916 4.320 0.017 0.000 0.240 90 A C 0.242 177.829 177.584 0.005 0.000 0.530 90 A CA 2.398 54.388 52.037 -0.080 0.000 1.129 90 A CB -0.840 18.163 19.000 0.005 0.000 1.333 90 A HN 0.680 8.666 8.150 -0.273 0.000 0.674 91 Y N -5.625 114.661 120.300 -0.023 0.000 2.919 91 Y HA -0.514 3.960 4.550 -0.127 0.000 0.489 91 Y C -0.820 175.023 175.900 -0.095 0.000 1.116 91 Y CA 2.615 60.664 58.100 -0.084 0.000 2.847 91 Y CB -1.755 36.661 38.460 -0.072 0.000 0.845 91 Y HN 0.590 8.364 8.280 -0.562 0.169 0.542 92 R N -0.521 120.053 120.500 0.124 0.000 2.466 92 R HA -0.344 4.037 4.340 0.070 0.000 0.280 92 R C 0.136 176.462 176.300 0.044 0.000 0.926 92 R CA 0.868 57.021 56.100 0.089 0.000 1.127 92 R CB -0.226 30.146 30.300 0.119 0.000 0.871 92 R HN 0.099 8.315 8.270 0.155 0.147 0.421 93 T N 1.435 115.998 114.554 0.014 0.000 2.724 93 T HA 0.264 4.610 4.350 -0.122 -0.070 0.274 93 T C -0.719 174.034 174.700 0.088 0.000 0.984 93 T CA -2.315 59.764 62.100 -0.034 0.000 1.024 93 T CB 2.565 71.358 68.868 -0.125 0.000 1.320 93 T HN -0.030 8.225 8.240 0.025 0.000 0.555 94 A N 0.798 123.671 122.820 0.088 0.000 2.211 94 A HA 0.225 4.586 4.320 0.068 0.000 0.208 94 A C 0.342 177.823 177.584 -0.173 0.000 1.250 94 A CA 0.247 52.315 52.037 0.051 0.000 0.935 94 A CB 1.138 20.266 19.000 0.213 0.000 0.982 94 A HN 0.474 8.659 8.150 0.058 0.000 0.490 95 F N 1.771 121.503 119.950 -0.364 0.000 2.949 95 F HA 0.110 4.270 4.527 -0.612 0.000 0.291 95 F C -1.653 174.003 175.800 -0.240 0.000 1.214 95 F CA -2.390 55.324 58.000 -0.477 0.000 1.381 95 F CB -0.178 38.507 39.000 -0.524 0.000 1.066 95 F HN -0.249 8.033 8.300 -0.031 0.000 0.520 96 E N 0.976 121.192 120.200 0.026 0.000 2.232 96 E HA 0.013 4.391 4.350 0.048 0.000 0.296 96 E C -1.366 175.246 176.600 0.020 0.000 1.372 96 E CA -1.183 55.236 56.400 0.032 0.000 1.527 96 E CB -1.288 28.415 29.700 0.005 0.000 1.424 96 E HN -0.653 7.575 8.360 -0.044 0.106 0.485 97 Q N 1.628 121.464 119.800 0.061 0.000 2.257 97 Q HA 0.244 4.568 4.340 -0.026 0.000 0.262 97 Q C -1.048 174.958 176.000 0.009 0.000 0.997 97 Q CA -0.911 54.893 55.803 0.002 0.000 0.873 97 Q CB 2.715 31.422 28.738 -0.051 0.000 1.312 97 Q HN -0.581 7.742 8.270 0.183 0.056 0.450 98 G N -0.764 108.025 108.800 -0.018 0.000 4.008 98 G HA2 0.149 4.106 3.960 -0.005 0.000 0.278 98 G HA3 0.149 4.112 3.960 0.005 0.000 0.278 98 G C -0.728 174.157 174.900 -0.025 0.000 1.021 98 G CA -0.313 44.781 45.100 -0.010 0.000 0.833 98 G HN 0.322 8.592 8.290 -0.033 0.000 0.454 99 S N 0.333 115.997 115.700 -0.060 0.000 2.790 99 S HA 0.085 4.542 4.470 -0.023 0.000 0.202 99 S C -1.622 172.918 174.600 -0.100 0.000 1.383 99 S CA 0.304 58.468 58.200 -0.059 0.000 1.026 99 S CB -1.007 62.154 63.200 -0.065 0.000 1.253 99 S HN -0.474 7.787 8.310 -0.082 0.000 0.489 100 A N 4.629 127.437 122.820 -0.019 0.000 2.923 100 A HA 0.433 4.726 4.320 -0.045 0.000 0.343 100 A C -2.705 175.005 177.584 0.209 0.000 1.199 100 A CA -2.996 49.089 52.037 0.080 0.000 0.878 100 A CB 0.472 19.594 19.000 0.203 0.000 1.104 100 A HN -0.172 7.986 8.150 0.014 0.000 0.483 101 P HA -0.071 4.445 4.420 0.161 0.000 0.261 101 P C -1.744 175.693 177.300 0.229 0.000 1.183 101 P CA 0.761 63.967 63.100 0.176 0.000 0.761 101 P CB -0.133 31.645 31.700 0.129 0.000 0.785 102 L N 3.832 125.196 121.223 0.235 0.000 2.408 102 L HA 0.381 4.835 4.340 0.190 0.000 0.268 102 L C -0.879 176.079 176.870 0.146 0.000 0.986 102 L CA -1.392 53.577 54.840 0.216 0.000 0.820 102 L CB 4.191 46.427 42.059 0.294 0.000 1.303 102 L HN -0.268 8.106 8.230 0.240 0.000 0.411 103 T N 0.848 115.452 114.554 0.083 0.000 2.889 103 T HA 0.236 4.714 4.350 0.070 -0.086 0.278 103 T C -0.083 174.616 174.700 -0.003 0.000 0.995 103 T CA -2.030 60.099 62.100 0.048 0.000 0.966 103 T CB 2.256 71.147 68.868 0.038 0.000 1.237 103 T HN 0.226 8.509 8.240 0.072 0.000 0.591 104 G N -0.072 108.722 108.800 -0.011 0.000 3.452 104 G HA2 0.038 4.003 3.960 -0.075 0.000 0.258 104 G HA3 0.038 3.980 3.960 -0.030 0.000 0.258 104 G C -1.204 173.673 174.900 -0.038 0.000 1.305 104 G CA -0.508 44.568 45.100 -0.041 0.000 1.514 104 G HN -0.063 8.431 8.290 0.008 -0.199 0.593 105 E N 0.780 120.957 120.200 -0.037 0.000 2.260 105 E HA 0.295 4.621 4.350 -0.041 0.000 0.266 105 E C -2.506 174.061 176.600 -0.055 0.000 0.887 105 E CA -3.384 52.992 56.400 -0.039 0.000 0.777 105 E CB 2.399 32.084 29.700 -0.025 0.000 1.205 105 E HN -0.617 7.607 8.360 -0.032 0.117 0.414 106 P HA -0.239 4.120 4.420 -0.102 0.000 0.255 106 P C -1.171 176.078 177.300 -0.085 0.000 1.161 106 P CA 0.664 63.713 63.100 -0.084 0.000 0.768 106 P CB -0.243 31.411 31.700 -0.076 0.000 0.746 107 A N 5.817 128.573 122.820 -0.106 0.000 2.577 107 A HA 0.307 4.558 4.320 -0.115 0.000 0.297 107 A C -2.013 175.446 177.584 -0.209 0.000 1.060 107 A CA -0.249 51.712 52.037 -0.126 0.000 0.697 107 A CB 2.833 21.777 19.000 -0.093 0.000 1.281 107 A HN -0.335 7.746 8.150 -0.115 0.000 0.402 108 T N 0.468 114.874 114.554 -0.247 0.000 2.845 108 T HA 0.556 4.851 4.350 -0.508 -0.250 0.288 108 T C -0.060 174.318 174.700 -0.536 0.000 0.980 108 T CA -1.151 60.705 62.100 -0.407 0.000 1.071 108 T CB 0.864 69.560 68.868 -0.287 0.000 0.941 108 T HN 0.043 8.169 8.240 -0.189 0.000 0.487 109 R N 3.470 123.372 120.500 -0.997 0.000 2.460 109 R HA 0.357 4.361 4.340 -0.560 0.000 0.303 109 R C -1.242 174.489 176.300 -0.948 0.000 0.968 109 R CA -2.463 53.056 56.100 -0.968 0.000 0.889 109 R CB 1.826 31.434 30.300 -1.154 0.000 1.123 109 R HN -0.121 7.232 8.270 -1.528 0.000 0.455 110 E N 3.412 123.241 120.200 -0.618 0.000 2.101 110 E HA 0.534 4.894 4.350 -0.249 -0.159 0.260 110 E C -1.077 175.450 176.600 -0.121 0.000 0.897 110 E CA -0.830 55.389 56.400 -0.301 0.000 0.744 110 E CB 0.737 30.373 29.700 -0.107 0.000 1.140 110 E HN 0.357 8.445 8.360 -0.454 0.000 0.419 111 Y N 5.022 125.482 120.300 0.267 0.000 2.331 111 Y HA 0.160 4.814 4.550 0.174 0.000 0.338 111 Y C -1.267 174.818 175.900 0.308 0.000 0.976 111 Y CA -2.053 56.208 58.100 0.269 0.000 1.137 111 Y CB 0.985 39.656 38.460 0.353 0.000 1.172 111 Y HN -0.326 7.972 8.280 0.031 0.000 0.478 112 A N 3.650 126.689 122.820 0.365 0.000 2.354 112 A HA 0.785 5.513 4.320 0.442 -0.142 0.321 112 A C -1.768 176.001 177.584 0.308 0.000 1.125 112 A CA -1.570 50.654 52.037 0.312 0.000 0.799 112 A CB 2.789 21.870 19.000 0.135 0.000 1.293 112 A HN 0.273 8.610 8.150 0.310 0.000 0.452 113 F N -2.743 117.207 119.950 -0.001 0.000 2.726 113 F HA 0.435 4.933 4.527 -0.048 0.000 0.324 113 F C -1.884 173.938 175.800 0.037 0.000 1.140 113 F CA -2.403 55.573 58.000 -0.041 0.000 0.964 113 F CB 1.796 40.701 39.000 -0.159 0.000 1.399 113 F HN -0.092 8.021 8.300 -0.312 0.000 0.491 114 T N -1.050 113.555 114.554 0.084 0.000 2.756 114 T HA 0.210 4.489 4.350 -0.118 0.000 0.290 114 T C 0.637 175.394 174.700 0.095 0.000 0.985 114 T CA -1.201 60.896 62.100 -0.006 0.000 0.955 114 T CB 0.318 69.206 68.868 0.033 0.000 0.930 114 T HN 0.015 8.400 8.240 0.241 0.000 0.451 115 S N 5.676 121.395 115.700 0.031 0.000 2.673 115 S HA -0.315 4.359 4.470 0.339 0.000 0.308 115 S C 0.011 174.692 174.600 0.135 0.000 1.246 115 S CA 1.628 59.934 58.200 0.178 0.000 1.077 115 S CB 0.543 63.844 63.200 0.168 0.000 0.814 115 S HN 0.846 8.983 8.310 -0.087 0.120 0.503 116 N N 4.032 122.829 118.700 0.162 0.000 2.516 116 N HA 0.008 4.780 4.740 0.053 0.000 0.197 116 N C -1.261 174.244 175.510 -0.008 0.000 1.064 116 N CA 0.841 53.938 53.050 0.079 0.000 0.866 116 N CB 0.850 39.400 38.487 0.105 0.000 1.255 116 N HN 0.396 8.927 8.380 0.252 0.000 0.447 117 L N -0.888 120.297 121.223 -0.063 0.000 2.334 117 L HA 0.231 4.392 4.340 -0.298 0.000 0.276 117 L C -0.927 175.579 176.870 -0.606 0.000 1.014 117 L CA -0.746 53.847 54.840 -0.410 0.000 0.815 117 L CB 2.536 44.193 42.059 -0.670 0.000 1.268 117 L HN -0.610 7.664 8.230 0.073 0.000 0.428 118 T N -0.290 113.935 114.554 -0.548 0.000 2.776 118 T HA -0.009 4.377 4.350 -0.188 -0.149 0.292 118 T C -0.430 173.985 174.700 -0.475 0.000 0.921 118 T CA 0.182 62.071 62.100 -0.351 0.000 1.038 118 T CB -0.418 68.338 68.868 -0.185 0.000 0.910 118 T HN 0.136 8.100 8.240 -0.460 0.000 0.536 119 F N 6.553 126.520 119.950 0.029 0.000 2.311 119 F HA 0.468 4.989 4.527 -0.010 0.000 0.371 119 F C -1.762 174.034 175.800 -0.006 0.000 1.083 119 F CA -3.162 54.839 58.000 0.001 0.000 1.113 119 F CB 1.388 40.386 39.000 -0.004 0.000 1.349 119 F HN 0.223 8.513 8.300 -0.017 0.000 0.470 120 P HA 0.443 4.909 4.420 0.077 0.000 0.276 120 P C -1.166 176.170 177.300 0.060 0.000 1.261 120 P CA -1.861 61.288 63.100 0.080 0.000 0.800 120 P CB 0.580 32.308 31.700 0.047 0.000 1.066 121 P HA -0.021 4.389 4.420 -0.017 0.000 0.235 121 P C -1.308 175.991 177.300 -0.002 0.000 1.177 121 P CA 0.779 63.880 63.100 0.002 0.000 0.785 121 P CB 0.363 32.065 31.700 0.003 0.000 0.885 122 D N -1.647 118.758 120.400 0.009 0.000 2.362 122 D HA 0.176 4.813 4.640 -0.003 0.000 0.247 122 D C -0.663 175.641 176.300 0.007 0.000 1.050 122 D CA -0.962 53.040 54.000 0.004 0.000 0.839 122 D CB 0.978 41.782 40.800 0.006 0.000 1.283 122 D HN -0.576 7.768 8.370 0.018 0.037 0.477 123 G N 2.549 111.349 108.800 0.000 0.000 2.011 123 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.054 123 G HA3 -0.182 3.782 3.960 0.007 0.000 0.054 123 G C -1.155 173.740 174.900 -0.009 0.000 0.853 123 G CA 0.267 45.367 45.100 -0.000 0.000 1.135 123 G HN 0.219 8.506 8.290 -0.004 0.000 0.372 124 D N 2.711 123.102 120.400 -0.014 0.000 2.423 124 D HA 0.106 4.730 4.640 -0.027 0.000 0.208 124 D C -1.514 174.760 176.300 -0.043 0.000 1.068 124 D CA 0.518 54.498 54.000 -0.032 0.000 0.860 124 D CB 0.867 41.638 40.800 -0.048 0.000 0.992 124 D HN 0.262 8.630 8.370 -0.004 0.000 0.504 125 A N -2.552 120.245 122.820 -0.038 0.000 2.518 125 A HA 0.293 4.581 4.320 -0.053 0.000 0.295 125 A C -3.382 174.170 177.584 -0.052 0.000 1.052 125 A CA -1.120 50.883 52.037 -0.057 0.000 0.824 125 A CB 1.032 19.976 19.000 -0.093 0.000 1.325 125 A HN -0.431 7.708 8.150 -0.018 0.000 0.394 126 P HA 0.214 4.844 4.420 -0.042 -0.235 0.329 126 P C -0.010 177.214 177.300 -0.126 0.000 1.319 126 P CA -1.057 61.996 63.100 -0.078 0.000 0.742 126 P CB 1.250 32.893 31.700 -0.094 0.000 1.564 127 G N -3.688 105.015 108.800 -0.162 0.000 2.732 127 G HA2 -0.070 3.788 3.960 -0.171 0.000 0.244 127 G HA3 -0.070 3.860 3.960 -0.259 -0.125 0.244 127 G C -1.085 173.644 174.900 -0.284 0.000 1.226 127 G CA -0.113 44.855 45.100 -0.220 0.000 0.860 127 G HN -0.021 8.179 8.290 -0.151 0.000 0.583 128 Q N -1.091 118.531 119.800 -0.298 0.000 2.352 128 Q HA 0.152 4.300 4.340 -0.321 0.000 0.270 128 Q C -1.963 173.859 176.000 -0.296 0.000 1.006 128 Q CA -0.254 55.375 55.803 -0.291 0.000 0.880 128 Q CB 4.427 33.032 28.738 -0.221 0.000 1.392 128 Q HN -0.366 7.741 8.270 -0.272 0.000 0.401 129 V N 3.616 123.337 119.914 -0.321 0.000 2.971 129 V HA 0.461 4.441 4.120 -0.232 0.000 0.309 129 V C -2.491 173.464 176.094 -0.231 0.000 1.130 129 V CA -1.080 61.050 62.300 -0.283 0.000 0.964 129 V CB 4.905 36.495 31.823 -0.388 0.000 1.029 129 V HN -0.117 7.873 8.190 -0.334 0.000 0.427 130 A N 3.176 125.911 122.820 -0.143 0.000 2.522 130 A HA 0.379 4.874 4.320 -0.122 -0.248 0.290 130 A C -1.885 175.691 177.584 -0.014 0.000 1.047 130 A CA -0.080 51.867 52.037 -0.149 0.000 0.935 130 A CB 2.378 21.216 19.000 -0.271 0.000 1.451 130 A HN 0.127 8.243 8.150 -0.056 0.000 0.398 131 F N 3.857 123.700 119.950 -0.179 0.000 2.434 131 F HA 0.095 4.453 4.527 -0.281 0.000 0.358 131 F C -0.861 174.869 175.800 -0.116 0.000 1.136 131 F CA -2.541 55.329 58.000 -0.216 0.000 1.157 131 F CB -0.644 38.239 39.000 -0.196 0.000 1.167 131 F HN -0.404 7.916 8.300 0.033 0.000 0.539 132 H N 4.501 123.589 119.070 0.031 0.000 2.552 132 H HA 0.318 5.054 4.556 0.016 -0.170 0.311 132 H C -0.236 175.032 175.328 -0.099 0.000 1.071 132 H CA -1.230 54.814 56.048 -0.008 0.000 1.307 132 H CB 1.122 30.907 29.762 0.038 0.000 1.416 132 H HN 0.148 8.417 8.280 -0.019 0.000 0.464 133 L N 1.528 122.753 121.223 0.003 0.000 3.039 133 L HA 0.344 4.641 4.340 -0.070 0.000 0.269 133 L C -0.165 176.665 176.870 -0.066 0.000 1.169 133 L CA -0.717 54.080 54.840 -0.073 0.000 0.986 133 L CB 0.340 42.305 42.059 -0.157 0.000 1.377 133 L HN -0.564 7.688 8.230 0.036 0.000 0.575 134 G N 0.885 109.643 108.800 -0.070 0.000 2.272 134 G HA2 -0.207 3.706 3.960 -0.077 0.000 0.247 134 G HA3 -0.207 3.809 3.960 -0.152 -0.148 0.247 134 G C -1.517 173.297 174.900 -0.144 0.000 1.272 134 G CA 0.683 45.716 45.100 -0.112 0.000 0.921 134 G HN -0.572 7.688 8.290 -0.050 0.000 0.495 135 K N 2.998 123.313 120.400 -0.141 0.000 2.575 135 K HA 0.206 4.439 4.320 -0.145 0.000 0.255 135 K C -0.214 176.310 176.600 -0.126 0.000 0.953 135 K CA -0.357 55.842 56.287 -0.147 0.000 0.840 135 K CB 3.266 35.662 32.500 -0.173 0.000 1.303 135 K HN 0.033 8.212 8.250 -0.119 0.000 0.438 136 A N 4.028 126.781 122.820 -0.111 0.000 2.159 136 A HA -0.306 4.054 4.320 -0.081 -0.089 0.222 136 A C -0.199 177.339 177.584 -0.076 0.000 1.163 136 A CA 3.078 55.064 52.037 -0.085 0.000 0.664 136 A CB -0.251 18.705 19.000 -0.073 0.000 0.803 136 A HN 0.498 8.577 8.150 -0.117 0.000 0.470 137 G N -7.149 101.591 108.800 -0.100 0.000 3.519 137 G HA2 0.154 4.074 3.960 -0.068 0.000 0.269 137 G HA3 0.154 4.056 3.960 -0.098 0.000 0.269 137 G C -0.420 174.371 174.900 -0.182 0.000 1.028 137 G CA -1.520 43.518 45.100 -0.103 0.000 0.809 137 G HN -0.242 7.895 8.290 -0.117 0.084 0.521 138 A N 2.761 125.455 122.820 -0.211 0.000 2.071 138 A HA -0.176 3.739 4.320 -0.675 0.000 0.448 138 A C -1.473 175.961 177.584 -0.249 0.000 1.410 138 A CA 1.897 53.710 52.037 -0.373 0.000 1.292 138 A CB 0.742 19.648 19.000 -0.157 0.000 1.176 138 A HN 0.182 7.978 8.150 -0.156 0.261 0.576 139 Y N -6.826 113.504 120.300 0.050 0.000 1.895 139 Y HA 0.126 4.683 4.550 0.046 0.021 0.097 139 Y C -2.330 173.622 175.900 0.087 0.000 1.670 139 Y CA -1.678 56.460 58.100 0.063 0.000 1.493 139 Y CB 0.074 38.577 38.460 0.073 0.000 2.320 139 Y HN -0.123 8.351 8.280 0.324 0.000 0.202 140 E N -0.328 120.033 120.200 0.269 0.000 2.272 140 E HA 0.413 4.885 4.350 0.202 0.000 0.269 140 E C -2.139 174.474 176.600 0.022 0.000 0.877 140 E CA -1.464 55.001 56.400 0.107 0.000 0.755 140 E CB 4.203 33.915 29.700 0.019 0.000 1.192 140 E HN -0.520 7.773 8.360 -0.113 0.000 0.422 141 F N 5.782 125.721 119.950 -0.018 0.000 2.427 141 F HA 0.413 4.878 4.527 -0.104 0.000 0.348 141 F C -2.201 173.606 175.800 0.011 0.000 1.125 141 F CA -1.738 56.257 58.000 -0.009 0.000 0.989 141 F CB 2.653 41.719 39.000 0.109 0.000 1.165 141 F HN -0.171 8.297 8.300 0.280 0.000 0.442 142 c N 9.459 127.787 118.600 -0.454 0.000 2.250 142 c HA 0.412 5.017 4.570 -0.160 -0.132 0.319 142 c C -1.469 172.361 174.090 -0.434 0.000 1.124 142 c CA -1.148 54.997 56.329 -0.307 0.000 1.527 142 c CB -0.472 41.922 42.510 -0.192 0.000 2.001 142 c HN 0.219 8.104 8.230 -0.574 0.000 0.435 143 I N 3.409 123.779 120.570 -0.334 0.000 2.493 143 I HA 0.803 5.001 4.170 -0.293 -0.204 0.298 143 I C -1.592 174.469 176.117 -0.093 0.000 0.998 143 I CA -2.310 58.837 61.300 -0.256 0.000 1.137 143 I CB 3.603 41.495 38.000 -0.181 0.000 1.310 143 I HN 0.223 8.322 8.210 -0.185 0.000 0.445 144 S N 4.491 120.124 115.700 -0.112 0.000 2.679 144 S HA 0.269 4.793 4.470 0.090 0.000 0.258 144 S C -0.086 174.454 174.600 -0.101 0.000 1.068 144 S CA -0.344 57.840 58.200 -0.028 0.000 1.115 144 S CB 2.159 65.340 63.200 -0.032 0.000 1.078 144 S HN 0.140 8.359 8.310 -0.152 0.000 0.603 145 Q N -0.873 118.784 119.800 -0.238 0.000 2.693 145 Q HA 0.644 4.901 4.340 -0.314 -0.105 0.306 145 Q C -2.204 173.551 176.000 -0.409 0.000 0.969 145 Q CA -0.948 54.676 55.803 -0.299 0.000 0.757 145 Q CB 4.407 33.043 28.738 -0.170 0.000 1.494 145 Q HN 0.180 8.313 8.270 -0.229 0.000 0.459 146 V N 0.354 120.059 119.914 -0.349 0.000 2.850 146 V HA 0.131 4.237 4.120 -0.024 0.000 0.276 146 V C -2.722 173.329 176.094 -0.071 0.000 1.467 146 V CA 0.226 62.388 62.300 -0.229 0.000 0.926 146 V CB 2.488 33.930 31.823 -0.635 0.000 1.131 146 V HN 0.969 8.988 8.190 -0.285 0.000 0.453 147 S N 7.246 122.993 115.700 0.078 0.000 2.566 147 S HA 0.380 4.928 4.470 0.130 0.000 0.298 147 S C -2.178 172.564 174.600 0.237 0.000 1.083 147 S CA -1.539 56.740 58.200 0.131 0.000 0.978 147 S CB 2.649 65.893 63.200 0.073 0.000 1.073 147 S HN -0.237 8.136 8.310 0.104 0.000 0.491 148 L N 2.130 123.513 121.223 0.267 0.000 2.439 148 L HA 0.812 5.352 4.340 0.333 0.000 0.270 148 L C -2.320 174.723 176.870 0.288 0.000 0.972 148 L CA -0.226 54.805 54.840 0.319 0.000 0.836 148 L CB 3.182 45.462 42.059 0.369 0.000 1.255 148 L HN 0.307 8.682 8.230 0.240 0.000 0.404 149 T N 4.165 118.896 114.554 0.295 0.000 2.587 149 T HA 0.461 5.140 4.350 0.253 -0.177 0.282 149 T C -1.296 173.542 174.700 0.231 0.000 1.018 149 T CA -1.962 60.281 62.100 0.239 0.000 1.120 149 T CB 1.052 70.005 68.868 0.141 0.000 1.538 149 T HN -0.243 8.187 8.240 0.317 0.000 0.480 150 T N 0.181 114.763 114.554 0.047 0.000 3.336 150 T HA 0.135 4.381 4.350 -0.172 0.000 0.273 150 T C -0.378 174.251 174.700 -0.120 0.000 0.932 150 T CA 0.129 62.126 62.100 -0.171 0.000 0.995 150 T CB 1.152 69.733 68.868 -0.478 0.000 1.213 150 T HN 0.228 8.495 8.240 0.045 0.000 0.502 151 S N 2.441 118.102 115.700 -0.066 0.000 3.405 151 S HA -0.440 4.009 4.470 -0.036 0.000 0.373 151 S C -0.745 173.810 174.600 -0.076 0.000 0.939 151 S CA 1.048 59.219 58.200 -0.048 0.000 1.295 151 S CB -0.939 62.250 63.200 -0.019 0.000 0.919 151 S HN -0.341 7.944 8.310 -0.042 0.000 0.535 152 A N 1.017 123.776 122.820 -0.101 0.000 2.425 152 A HA -0.028 4.221 4.320 -0.119 0.000 0.249 152 A C -1.070 176.475 177.584 -0.065 0.000 1.084 152 A CA 0.855 52.829 52.037 -0.105 0.000 0.781 152 A CB 1.398 20.325 19.000 -0.121 0.000 1.019 152 A HN 0.430 8.517 8.150 -0.105 0.000 0.490 153 T N 0.000 114.520 114.554 -0.057 0.000 3.816 153 T HA 0.000 4.329 4.350 -0.034 0.000 0.228 153 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 153 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 153 T HN 0.000 8.201 8.240 -0.065 0.000 0.658