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 2keq_1_A DATA FIRST_RESID -1 DATA SEQUENCE GGALSYETEI LTVEYGLLPI GKIVEKRIEC TVYSVDNNGN IYTQPVAQWH DATA SEQUENCE DRGEQEVFEY CLEDGSLIRA TKDHKFMTVD GQMLPIDEIF ERELDLMRVD DATA SEQUENCE NLPNIKIATR KYLGKQNVYD IGVERDHNFA LKNGFIASN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.771 3.960 -0.315 0.000 0.244 -1 G C 0.000 174.679 174.900 -0.368 0.000 0.946 -1 G CA 0.000 44.941 45.100 -0.265 0.000 0.502 0 G N -0.758 107.943 108.800 -0.165 0.000 2.692 0 G HA2 -0.427 3.555 3.960 0.036 0.000 0.248 0 G HA3 -0.427 3.583 3.960 0.026 -0.034 0.248 0 G C -1.685 173.267 174.900 0.087 0.000 1.340 0 G CA 0.455 45.541 45.100 -0.023 0.000 0.896 0 G HN -0.538 7.688 8.290 -0.106 0.000 0.570 1 A N -2.335 120.669 122.820 0.307 0.000 2.581 1 A HA 0.397 5.010 4.320 0.489 0.000 0.290 1 A C -2.603 175.198 177.584 0.362 0.000 1.119 1 A CA -0.342 51.922 52.037 0.380 0.000 0.670 1 A CB 3.558 22.680 19.000 0.203 0.000 1.280 1 A HN 0.325 8.658 8.150 0.306 0.000 0.425 2 L N -2.493 118.911 121.223 0.301 0.000 2.354 2 L HA 0.562 5.144 4.340 0.218 -0.111 0.269 2 L C -0.138 176.885 176.870 0.255 0.000 1.005 2 L CA -1.576 53.407 54.840 0.237 0.000 0.819 2 L CB 4.082 46.264 42.059 0.206 0.000 1.311 2 L HN 0.483 8.911 8.230 0.330 0.000 0.423 3 S N 0.870 116.703 115.700 0.221 0.000 2.589 3 S HA 0.110 4.886 4.470 0.242 -0.160 0.265 3 S C 1.815 176.609 174.600 0.323 0.000 1.342 3 S CA 0.460 58.809 58.200 0.248 0.000 1.005 3 S CB 1.541 64.852 63.200 0.185 0.000 0.909 3 S HN -0.080 8.346 8.310 0.194 0.000 0.555 4 Y N 4.368 124.844 120.300 0.294 0.000 2.114 4 Y HA -0.409 4.261 4.550 0.200 0.000 0.282 4 Y C 1.442 177.399 175.900 0.095 0.000 1.165 4 Y CA 4.386 62.615 58.100 0.216 0.000 1.148 4 Y CB 0.312 38.890 38.460 0.196 0.000 0.972 4 Y HN 0.569 9.152 8.280 0.505 0.000 0.504 5 E N -5.228 115.099 120.200 0.212 0.000 2.401 5 E HA -0.263 4.136 4.350 0.082 0.000 0.199 5 E C -0.279 176.323 176.600 0.002 0.000 1.023 5 E CA 0.925 57.386 56.400 0.102 0.000 0.859 5 E CB -0.810 28.975 29.700 0.142 0.000 0.780 5 E HN 0.176 8.736 8.360 0.333 0.000 0.523 6 T N 5.134 119.694 114.554 0.010 0.000 2.751 6 T HA -0.126 4.235 4.350 0.018 0.000 0.290 6 T C -1.034 173.643 174.700 -0.038 0.000 0.919 6 T CA 1.238 63.347 62.100 0.015 0.000 1.136 6 T CB -0.036 68.880 68.868 0.080 0.000 0.875 6 T HN -0.430 7.651 8.240 0.046 0.188 0.532 7 E N 7.575 127.758 120.200 -0.028 0.000 2.259 7 E HA 0.310 4.702 4.350 -0.088 -0.094 0.281 7 E C -1.124 175.479 176.600 0.006 0.000 1.027 7 E CA -0.521 55.855 56.400 -0.040 0.000 0.838 7 E CB 1.256 30.937 29.700 -0.032 0.000 1.066 7 E HN 0.356 8.708 8.360 -0.012 0.000 0.401 8 I N 3.324 123.886 120.570 -0.013 0.000 2.339 8 I HA 0.223 4.446 4.170 0.088 0.000 0.290 8 I C -0.407 175.739 176.117 0.047 0.000 0.994 8 I CA -3.412 57.901 61.300 0.021 0.000 1.191 8 I CB 0.341 38.290 38.000 -0.085 0.000 1.343 8 I HN 0.821 8.900 8.210 -0.052 0.101 0.458 9 L N 9.524 130.793 121.223 0.077 0.000 2.499 9 L HA -0.002 4.484 4.340 0.058 -0.111 0.273 9 L C -1.188 175.823 176.870 0.234 0.000 1.195 9 L CA 0.697 55.585 54.840 0.080 0.000 0.882 9 L CB 0.490 42.501 42.059 -0.080 0.000 1.133 9 L HN 0.406 8.691 8.230 0.092 0.000 0.483 10 T N 1.814 116.519 114.554 0.251 0.000 2.906 10 T HA 0.465 5.126 4.350 0.255 -0.158 0.295 10 T C -0.170 174.688 174.700 0.263 0.000 1.061 10 T CA -2.419 59.828 62.100 0.246 0.000 1.000 10 T CB 3.892 72.845 68.868 0.142 0.000 1.103 10 T HN -0.193 8.033 8.240 0.185 0.125 0.486 11 V N 0.699 120.681 119.914 0.112 0.000 2.591 11 V HA -0.187 4.028 4.120 0.159 0.000 0.249 11 V C 1.524 177.608 176.094 -0.016 0.000 1.053 11 V CA 2.021 64.347 62.300 0.042 0.000 1.068 11 V CB -0.259 31.497 31.823 -0.112 0.000 0.689 11 V HN 0.343 8.538 8.190 0.009 0.000 0.462 12 E N -1.104 119.040 120.200 -0.094 0.000 2.150 12 E HA -0.225 3.964 4.350 -0.268 0.000 0.193 12 E C 0.269 176.625 176.600 -0.407 0.000 0.985 12 E CA 2.172 58.391 56.400 -0.303 0.000 0.814 12 E CB 0.345 29.789 29.700 -0.427 0.000 0.752 12 E HN 0.226 8.548 8.360 -0.063 0.000 0.466 13 Y N -4.556 115.768 120.300 0.040 0.000 3.006 13 Y HA 0.080 4.646 4.550 0.026 0.000 0.236 13 Y C 0.025 175.948 175.900 0.037 0.000 1.088 13 Y CA 0.170 58.288 58.100 0.031 0.000 1.307 13 Y CB 2.723 41.194 38.460 0.019 0.000 1.445 13 Y HN -0.775 7.557 8.280 0.087 0.000 0.433 14 G N -2.516 106.415 108.800 0.219 0.000 2.236 14 G HA2 -0.119 3.989 3.960 0.125 0.000 0.231 14 G HA3 -0.119 3.906 3.960 0.109 0.000 0.231 14 G C -2.245 172.715 174.900 0.100 0.000 1.334 14 G CA -0.511 44.669 45.100 0.134 0.000 1.137 14 G HN -0.419 8.013 8.290 0.237 0.000 0.482 15 L N 1.674 122.927 121.223 0.050 0.000 2.565 15 L HA -0.096 4.414 4.340 0.023 -0.156 0.275 15 L C 0.168 177.039 176.870 0.001 0.000 1.137 15 L CA 1.066 55.918 54.840 0.020 0.000 0.915 15 L CB -1.115 40.946 42.059 0.004 0.000 1.232 15 L HN 0.150 8.405 8.230 0.042 0.000 0.473 16 L N 4.622 125.837 121.223 -0.014 0.000 2.388 16 L HA 0.584 4.877 4.340 -0.077 0.000 0.264 16 L C -2.443 174.350 176.870 -0.129 0.000 0.998 16 L CA -3.610 51.191 54.840 -0.065 0.000 0.817 16 L CB 4.154 46.188 42.059 -0.043 0.000 1.338 16 L HN 0.236 8.467 8.230 0.003 0.000 0.414 17 P HA 0.096 4.492 4.420 -0.310 -0.162 0.271 17 P C 0.495 177.557 177.300 -0.396 0.000 1.226 17 P CA -0.404 62.450 63.100 -0.410 0.000 0.765 17 P CB 0.264 31.472 31.700 -0.820 0.000 0.835 18 I N 4.694 125.088 120.570 -0.294 0.000 2.248 18 I HA -0.445 3.603 4.170 -0.203 0.000 0.248 18 I C 0.952 176.862 176.117 -0.346 0.000 1.107 18 I CA 3.059 64.221 61.300 -0.230 0.000 1.373 18 I CB 0.207 38.137 38.000 -0.117 0.000 1.055 18 I HN 0.513 8.585 8.210 -0.230 0.000 0.418 19 G N -2.448 106.020 108.800 -0.555 0.000 2.422 19 G HA2 -0.400 2.333 3.960 -2.043 0.000 0.218 19 G HA3 -0.400 3.156 3.960 -0.672 0.000 0.218 19 G C 0.337 174.884 174.900 -0.588 0.000 1.146 19 G CA 1.872 46.365 45.100 -1.012 0.000 0.769 19 G HN -0.417 7.535 8.290 -0.533 0.018 0.547 20 K N 2.220 122.401 120.400 -0.365 0.000 2.155 20 K HA -0.198 4.116 4.320 -0.010 0.000 0.203 20 K C 2.209 178.733 176.600 -0.127 0.000 1.052 20 K CA 2.716 58.930 56.287 -0.121 0.000 0.948 20 K CB -0.014 32.441 32.500 -0.075 0.000 0.728 20 K HN -0.601 7.178 8.250 -0.594 0.115 0.448 21 I N -0.362 120.131 120.570 -0.130 0.000 2.286 21 I HA -0.427 3.759 4.170 0.026 0.000 0.248 21 I C 1.972 178.133 176.117 0.073 0.000 1.115 21 I CA 3.873 65.177 61.300 0.007 0.000 1.392 21 I CB -0.050 37.974 38.000 0.039 0.000 1.065 21 I HN -0.591 7.403 8.210 -0.206 0.092 0.418 22 V N -1.142 118.767 119.914 -0.009 0.000 2.599 22 V HA -0.348 3.928 4.120 0.260 0.000 0.245 22 V C 1.424 177.501 176.094 -0.028 0.000 1.046 22 V CA 2.596 64.942 62.300 0.077 0.000 1.065 22 V CB -0.747 31.153 31.823 0.128 0.000 0.703 22 V HN -0.355 7.737 8.190 -0.163 0.000 0.464 23 E N -1.450 118.681 120.200 -0.114 0.000 2.204 23 E HA -0.234 4.136 4.350 0.033 0.000 0.194 23 E C 1.751 178.313 176.600 -0.063 0.000 0.989 23 E CA 2.380 58.757 56.400 -0.038 0.000 0.824 23 E CB 0.194 29.882 29.700 -0.019 0.000 0.756 23 E HN -0.063 8.039 8.360 -0.252 0.108 0.477 24 K N -3.886 116.451 120.400 -0.105 0.000 2.374 24 K HA 0.126 4.380 4.320 -0.111 0.000 0.202 24 K C -1.045 175.413 176.600 -0.236 0.000 1.040 24 K CA -1.924 54.287 56.287 -0.127 0.000 1.085 24 K CB 0.428 32.877 32.500 -0.084 0.000 0.873 24 K HN -0.369 7.792 8.250 -0.108 0.024 0.539 25 R N -4.738 115.535 120.500 -0.378 0.000 3.322 25 R HA -0.399 3.221 4.340 -1.340 -0.084 0.253 25 R C -0.637 175.199 176.300 -0.774 0.000 0.987 25 R CA 0.579 56.132 56.100 -0.912 0.000 0.666 25 R CB -3.236 26.523 30.300 -0.902 0.000 1.072 25 R HN -0.068 7.924 8.270 -0.271 0.116 0.447 26 I N -0.485 119.938 120.570 -0.245 0.000 2.533 26 I HA -0.145 3.999 4.170 -0.043 0.000 0.284 26 I C 0.075 176.366 176.117 0.290 0.000 1.109 26 I CA 0.178 61.491 61.300 0.021 0.000 1.412 26 I CB 0.709 38.765 38.000 0.095 0.000 1.396 26 I HN -0.131 7.877 8.210 -0.146 0.114 0.543 27 E N 7.880 128.221 120.200 0.236 0.000 2.227 27 E HA 0.286 4.980 4.350 0.574 0.000 0.282 27 E C -1.051 175.648 176.600 0.165 0.000 1.015 27 E CA -0.910 55.691 56.400 0.336 0.000 0.823 27 E CB 0.132 29.996 29.700 0.273 0.000 1.081 27 E HN 0.380 8.804 8.360 0.107 0.000 0.396 28 C N 0.307 119.680 119.300 0.122 0.000 3.284 28 C HA 0.263 4.711 4.460 -0.020 0.000 0.348 28 C C -1.553 173.427 174.990 -0.017 0.000 1.448 28 C CA -2.599 56.436 59.018 0.028 0.000 1.223 28 C CB 2.248 30.025 27.740 0.062 0.000 1.588 28 C HN 0.154 8.472 8.230 0.148 0.000 0.451 29 T N 1.834 116.357 114.554 -0.051 0.000 2.895 29 T HA 0.576 5.035 4.350 -0.084 -0.160 0.283 29 T C -0.256 174.388 174.700 -0.093 0.000 1.014 29 T CA -0.302 61.742 62.100 -0.092 0.000 1.037 29 T CB 1.043 69.830 68.868 -0.135 0.000 1.006 29 T HN -0.019 8.189 8.240 -0.054 0.000 0.468 30 V N -0.961 118.884 119.914 -0.115 0.000 3.155 30 V HA 0.756 5.088 4.120 0.099 -0.152 0.313 30 V C -2.140 173.865 176.094 -0.148 0.000 1.162 30 V CA -3.686 58.600 62.300 -0.024 0.000 1.048 30 V CB 3.262 35.107 31.823 0.036 0.000 1.092 30 V HN 0.836 8.845 8.190 -0.126 0.106 0.447 31 Y N -1.674 118.605 120.300 -0.034 0.000 2.377 31 Y HA 0.777 5.421 4.550 -0.152 -0.186 0.339 31 Y C -0.667 175.134 175.900 -0.164 0.000 1.011 31 Y CA -1.614 56.425 58.100 -0.100 0.000 1.093 31 Y CB 2.792 41.228 38.460 -0.039 0.000 1.201 31 Y HN 0.283 8.782 8.280 0.366 0.000 0.455 32 S N -0.449 115.107 115.700 -0.240 0.000 2.552 32 S HA 0.275 4.663 4.470 -0.138 0.000 0.272 32 S C -2.374 171.967 174.600 -0.431 0.000 1.150 32 S CA -1.392 56.598 58.200 -0.349 0.000 0.849 32 S CB 1.971 64.884 63.200 -0.479 0.000 1.113 32 S HN 0.543 8.637 8.310 -0.360 0.000 0.458 33 V N 0.742 120.574 119.914 -0.137 0.000 2.649 33 V HA 0.427 4.723 4.120 0.081 -0.127 0.292 33 V C -0.655 175.582 176.094 0.239 0.000 1.055 33 V CA -1.996 60.330 62.300 0.042 0.000 1.023 33 V CB 0.684 32.540 31.823 0.055 0.000 0.992 33 V HN 0.370 8.508 8.190 -0.086 0.000 0.480 34 D N 2.711 123.347 120.400 0.392 0.000 2.447 34 D HA 0.072 4.951 4.640 0.398 0.000 0.265 34 D C 1.604 177.988 176.300 0.139 0.000 1.250 34 D CA -0.253 53.928 54.000 0.302 0.000 1.046 34 D CB 2.302 43.188 40.800 0.142 0.000 1.095 34 D HN -0.136 8.451 8.370 0.362 0.000 0.555 35 N N 1.160 119.908 118.700 0.079 0.000 2.348 35 N HA -0.229 4.541 4.740 0.050 0.000 0.185 35 N C 0.129 175.663 175.510 0.039 0.000 1.019 35 N CA 2.612 55.690 53.050 0.047 0.000 0.880 35 N CB -0.218 38.284 38.487 0.024 0.000 0.965 35 N HN 0.508 8.923 8.380 0.057 0.000 0.437 36 N N -2.825 115.901 118.700 0.043 0.000 2.373 36 N HA 0.032 4.787 4.740 0.026 0.000 0.181 36 N C 0.324 175.860 175.510 0.043 0.000 1.082 36 N CA 0.135 53.206 53.050 0.035 0.000 0.885 36 N CB 0.295 38.799 38.487 0.028 0.000 0.977 36 N HN -0.329 8.036 8.380 0.051 0.045 0.462 37 G N -0.527 108.309 108.800 0.060 0.000 2.141 37 G HA2 -0.375 3.619 3.960 0.057 0.000 0.231 37 G HA3 -0.375 3.609 3.960 0.040 0.000 0.231 37 G C -1.819 173.123 174.900 0.070 0.000 0.984 37 G CA -0.034 45.100 45.100 0.057 0.000 0.660 37 G HN -0.142 8.017 8.290 0.074 0.176 0.525 38 N N 0.423 119.184 118.700 0.101 0.000 2.408 38 N HA 0.074 4.865 4.740 0.086 0.000 0.257 38 N C -0.617 174.994 175.510 0.167 0.000 1.064 38 N CA -1.017 52.103 53.050 0.116 0.000 0.952 38 N CB 0.311 38.865 38.487 0.112 0.000 1.093 38 N HN -0.208 8.238 8.380 0.111 0.000 0.490 39 I N 5.033 125.674 120.570 0.118 0.000 2.574 39 I HA -0.225 4.154 4.170 0.037 -0.186 0.291 39 I C 0.462 176.669 176.117 0.151 0.000 1.131 39 I CA 1.053 62.412 61.300 0.099 0.000 1.352 39 I CB -1.643 36.416 38.000 0.100 0.000 1.431 39 I HN 0.555 8.820 8.210 0.093 0.000 0.543 40 Y N 7.315 127.648 120.300 0.055 0.000 2.565 40 Y HA 0.542 5.093 4.550 0.002 0.000 0.325 40 Y C -1.496 174.370 175.900 -0.055 0.000 1.221 40 Y CA -2.348 55.755 58.100 0.004 0.000 1.316 40 Y CB 1.782 40.237 38.460 -0.009 0.000 1.404 40 Y HN 0.906 9.136 8.280 -0.083 0.000 0.527 41 T N -1.829 112.763 114.554 0.064 0.000 2.876 41 T HA 0.650 4.988 4.350 -0.352 -0.199 0.289 41 T C -1.153 173.570 174.700 0.039 0.000 1.014 41 T CA -1.852 60.143 62.100 -0.175 0.000 0.986 41 T CB 2.503 71.141 68.868 -0.384 0.000 1.021 41 T HN 0.023 8.406 8.240 0.240 0.000 0.458 42 Q N 0.691 120.470 119.800 -0.035 0.000 2.379 42 Q HA 0.612 4.982 4.340 0.050 0.000 0.278 42 Q C -2.694 173.282 176.000 -0.040 0.000 1.068 42 Q CA -3.346 52.478 55.803 0.035 0.000 0.816 42 Q CB 1.448 30.282 28.738 0.161 0.000 1.387 42 Q HN 0.471 8.650 8.270 -0.151 0.000 0.413 43 P HA 0.184 4.742 4.420 -0.063 -0.176 0.274 43 P C -0.347 176.888 177.300 -0.108 0.000 1.231 43 P CA -0.723 62.340 63.100 -0.062 0.000 0.790 43 P CB 0.794 32.469 31.700 -0.041 0.000 0.951 44 V N 0.581 120.399 119.914 -0.161 0.000 2.599 44 V HA -0.462 3.468 4.120 -0.316 0.000 0.300 44 V C 0.518 176.370 176.094 -0.402 0.000 1.034 44 V CA 1.279 63.373 62.300 -0.343 0.000 1.115 44 V CB -0.692 30.829 31.823 -0.502 0.000 0.934 44 V HN -0.184 7.940 8.190 -0.109 0.000 0.485 45 A N 10.020 132.591 122.820 -0.415 0.000 1.887 45 A HA -0.062 4.128 4.320 -0.215 0.000 0.212 45 A C -0.173 177.126 177.584 -0.475 0.000 1.198 45 A CA 1.012 52.855 52.037 -0.323 0.000 0.628 45 A CB 0.743 19.623 19.000 -0.200 0.000 0.847 45 A HN 0.840 8.752 8.150 -0.398 0.000 0.449 46 Q N -5.957 113.425 119.800 -0.696 0.000 2.693 46 Q HA 0.347 4.371 4.340 -0.526 0.000 0.306 46 Q C -2.406 172.996 176.000 -0.997 0.000 0.969 46 Q CA -1.227 54.173 55.803 -0.672 0.000 0.757 46 Q CB 3.894 32.474 28.738 -0.264 0.000 1.494 46 Q HN -0.521 7.256 8.270 -0.651 0.103 0.459 47 W N -1.501 119.529 121.300 -0.450 0.000 2.781 47 W HA 0.258 4.750 4.660 -0.279 0.000 0.333 47 W C -1.178 175.074 176.519 -0.445 0.000 1.047 47 W CA -0.410 56.723 57.345 -0.354 0.000 1.236 47 W CB 2.368 31.740 29.460 -0.148 0.000 1.394 47 W HN 0.317 8.492 8.180 -0.008 0.000 0.466 48 H N 2.077 121.298 119.070 0.251 0.000 2.679 48 H HA 0.392 5.066 4.556 0.197 0.000 0.360 48 H C -1.643 173.827 175.328 0.238 0.000 1.105 48 H CA -0.734 55.436 56.048 0.203 0.000 1.196 48 H CB 3.327 33.172 29.762 0.140 0.000 1.636 48 H HN -0.159 8.173 8.280 0.087 0.000 0.531 49 D N 2.062 122.655 120.400 0.322 0.000 2.505 49 D HA 0.284 5.105 4.640 0.301 0.000 0.250 49 D C -0.110 176.264 176.300 0.124 0.000 1.164 49 D CA -1.029 53.127 54.000 0.260 0.000 0.870 49 D CB 0.991 41.973 40.800 0.304 0.000 1.160 49 D HN 0.245 8.794 8.370 0.298 0.000 0.549 50 R N 3.163 123.685 120.500 0.037 0.000 2.153 50 R HA 0.042 4.405 4.340 0.038 0.000 0.218 50 R C 1.810 178.096 176.300 -0.023 0.000 1.072 50 R CA -0.921 55.184 56.100 0.009 0.000 0.990 50 R CB 0.234 30.535 30.300 0.002 0.000 0.889 50 R HN 0.124 8.393 8.270 -0.002 0.000 0.452 51 G N -1.021 107.727 108.800 -0.087 0.000 3.079 51 G HA2 -0.364 3.557 3.960 -0.064 0.000 0.214 51 G HA3 -0.364 3.585 3.960 -0.018 0.000 0.214 51 G C -1.664 173.189 174.900 -0.079 0.000 1.335 51 G CA 0.229 45.290 45.100 -0.065 0.000 0.822 51 G HN -0.284 7.898 8.290 -0.179 0.000 0.545 52 E N 1.783 121.956 120.200 -0.046 0.000 2.531 52 E HA 0.230 4.769 4.350 -0.036 -0.211 0.323 52 E C -1.850 174.758 176.600 0.013 0.000 0.908 52 E CA -0.157 56.230 56.400 -0.021 0.000 0.792 52 E CB 2.327 32.024 29.700 -0.004 0.000 1.360 52 E HN -0.437 7.840 8.360 -0.029 0.066 0.394 53 Q N 2.650 122.470 119.800 0.034 0.000 2.496 53 Q HA 0.277 4.662 4.340 0.074 0.000 0.286 53 Q C -1.256 174.827 176.000 0.139 0.000 1.103 53 Q CA -2.241 53.609 55.803 0.079 0.000 0.813 53 Q CB 4.331 33.117 28.738 0.080 0.000 1.444 53 Q HN -0.436 7.845 8.270 0.018 0.000 0.443 54 E N 2.558 122.877 120.200 0.198 0.000 2.271 54 E HA -0.133 4.632 4.350 0.425 -0.161 0.255 54 E C -1.240 175.615 176.600 0.426 0.000 1.177 54 E CA 0.479 57.088 56.400 0.350 0.000 0.946 54 E CB -1.398 28.455 29.700 0.254 0.000 1.009 54 E HN 0.292 8.746 8.360 0.156 0.000 0.451 55 V N 4.607 124.703 119.914 0.303 0.000 2.509 55 V HA 0.076 4.553 4.120 0.362 -0.139 0.284 55 V C -1.226 174.964 176.094 0.161 0.000 1.047 55 V CA -0.270 62.185 62.300 0.258 0.000 0.952 55 V CB 0.572 32.466 31.823 0.119 0.000 0.988 55 V HN 0.510 8.829 8.190 0.215 0.000 0.469 56 F N 5.969 126.014 119.950 0.158 0.000 2.508 56 F HA 0.424 5.158 4.527 0.147 -0.118 0.325 56 F C -1.012 174.836 175.800 0.080 0.000 1.090 56 F CA -1.887 56.188 58.000 0.125 0.000 0.945 56 F CB 3.639 42.690 39.000 0.085 0.000 1.156 56 F HN 0.816 9.427 8.300 0.519 0.000 0.463 57 E N 2.715 123.020 120.200 0.175 0.000 2.366 57 E HA -0.139 4.279 4.350 0.113 0.000 0.266 57 E C -1.722 175.001 176.600 0.205 0.000 1.015 57 E CA 0.486 56.967 56.400 0.135 0.000 0.906 57 E CB 1.528 31.267 29.700 0.065 0.000 0.979 57 E HN 0.408 8.841 8.360 0.122 0.000 0.443 58 Y N 9.754 130.055 120.300 0.002 0.000 2.388 58 Y HA 0.370 4.905 4.550 -0.024 0.000 0.328 58 Y C -2.435 173.424 175.900 -0.069 0.000 0.963 58 Y CA -2.787 55.283 58.100 -0.051 0.000 1.240 58 Y CB 0.912 39.294 38.460 -0.130 0.000 1.118 58 Y HN 0.663 9.058 8.280 0.191 0.000 0.484 59 C N 8.823 128.215 119.300 0.154 0.000 2.456 59 C HA 0.866 5.409 4.460 -0.171 -0.186 0.325 59 C C -2.150 172.859 174.990 0.032 0.000 1.217 59 C CA -3.205 55.801 59.018 -0.018 0.000 1.687 59 C CB 3.038 30.795 27.740 0.029 0.000 2.270 59 C HN 0.266 8.672 8.230 0.293 0.000 0.499 60 L N 3.903 125.085 121.223 -0.069 0.000 2.365 60 L HA 0.394 4.800 4.340 0.111 0.000 0.267 60 L C 1.158 178.051 176.870 0.039 0.000 1.033 60 L CA -1.140 53.708 54.840 0.012 0.000 0.802 60 L CB 3.109 45.141 42.059 -0.044 0.000 1.267 60 L HN 0.375 8.519 8.230 -0.143 0.000 0.457 61 E N 1.766 122.004 120.200 0.062 0.000 2.204 61 E HA -0.344 4.033 4.350 0.046 0.000 0.194 61 E C 0.633 177.251 176.600 0.030 0.000 0.989 61 E CA 3.229 59.657 56.400 0.047 0.000 0.824 61 E CB -0.329 29.399 29.700 0.048 0.000 0.756 61 E HN 0.769 9.181 8.360 0.087 0.000 0.477 62 D N -4.164 116.252 120.400 0.028 0.000 2.289 62 D HA -0.072 4.578 4.640 0.017 0.000 0.207 62 D C 0.692 176.995 176.300 0.005 0.000 0.966 62 D CA 0.373 54.384 54.000 0.018 0.000 0.868 62 D CB 0.561 41.376 40.800 0.026 0.000 0.943 62 D HN -0.447 7.915 8.370 0.037 0.031 0.514 63 G N -2.292 106.504 108.800 -0.007 0.000 2.192 63 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.193 63 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.193 63 G C -0.427 174.442 174.900 -0.051 0.000 0.999 63 G CA -0.337 44.751 45.100 -0.021 0.000 0.659 63 G HN -0.482 7.644 8.290 -0.004 0.161 0.503 64 S N 0.587 116.244 115.700 -0.072 0.000 2.552 64 S HA -0.145 4.264 4.470 -0.102 0.000 0.289 64 S C -1.474 172.993 174.600 -0.222 0.000 1.304 64 S CA 1.251 59.370 58.200 -0.135 0.000 1.063 64 S CB 0.488 63.599 63.200 -0.149 0.000 0.848 64 S HN -0.364 7.918 8.310 -0.047 0.000 0.499 65 L N 5.444 126.541 121.223 -0.209 0.000 2.349 65 L HA 0.538 4.880 4.340 -0.219 -0.133 0.278 65 L C -1.310 175.427 176.870 -0.222 0.000 0.996 65 L CA -0.604 54.120 54.840 -0.193 0.000 0.825 65 L CB 1.912 43.913 42.059 -0.095 0.000 1.243 65 L HN 0.235 8.367 8.230 -0.163 0.000 0.412 66 I N 3.027 123.442 120.570 -0.258 0.000 2.865 66 I HA 0.240 4.329 4.170 -0.135 0.000 0.302 66 I C -2.403 173.714 176.117 0.001 0.000 1.140 66 I CA -0.981 60.201 61.300 -0.197 0.000 1.021 66 I CB 3.760 41.480 38.000 -0.465 0.000 1.233 66 I HN 0.918 8.966 8.210 -0.271 0.000 0.427 67 R N 2.736 123.283 120.500 0.079 0.000 2.507 67 R HA 0.656 5.236 4.340 0.149 -0.150 0.298 67 R C -1.954 174.461 176.300 0.191 0.000 1.087 67 R CA -1.466 54.715 56.100 0.134 0.000 0.917 67 R CB 1.669 32.029 30.300 0.100 0.000 1.173 67 R HN 0.681 8.993 8.270 0.069 0.000 0.472 68 A N 4.427 127.392 122.820 0.243 0.000 2.583 68 A HA 0.751 5.332 4.320 0.258 -0.106 0.289 68 A C -2.126 175.640 177.584 0.303 0.000 1.151 68 A CA -0.998 51.210 52.037 0.285 0.000 0.695 68 A CB 4.009 23.242 19.000 0.388 0.000 1.290 68 A HN 0.229 8.528 8.150 0.249 0.000 0.419 69 T N -3.499 111.233 114.554 0.298 0.000 2.922 69 T HA 0.524 5.223 4.350 0.333 -0.149 0.285 69 T C 1.851 176.662 174.700 0.185 0.000 1.005 69 T CA -1.983 60.276 62.100 0.265 0.000 1.061 69 T CB 1.617 70.613 68.868 0.213 0.000 1.007 69 T HN -0.134 8.293 8.240 0.312 0.000 0.502 70 K N 1.598 122.020 120.400 0.037 0.000 2.515 70 K HA -0.256 4.005 4.320 -0.099 0.000 0.196 70 K C 0.563 177.154 176.600 -0.015 0.000 1.038 70 K CA 3.246 59.474 56.287 -0.098 0.000 0.967 70 K CB -0.341 31.961 32.500 -0.331 0.000 0.780 70 K HN 0.683 8.969 8.250 0.060 0.000 0.483 71 D N -3.481 116.943 120.400 0.040 0.000 2.360 71 D HA -0.018 4.615 4.640 -0.011 0.000 0.210 71 D C -0.801 175.508 176.300 0.015 0.000 1.047 71 D CA 1.169 55.178 54.000 0.014 0.000 0.854 71 D CB 0.478 41.277 40.800 -0.002 0.000 0.936 71 D HN -0.254 8.082 8.370 0.079 0.081 0.514 72 H N 1.614 120.705 119.070 0.035 0.000 2.620 72 H HA 0.177 4.799 4.556 -0.075 -0.110 0.313 72 H C -0.664 174.649 175.328 -0.026 0.000 1.075 72 H CA 0.008 56.037 56.048 -0.031 0.000 1.397 72 H CB 0.679 30.425 29.762 -0.027 0.000 1.446 72 H HN -0.509 7.751 8.280 0.229 0.157 0.493 73 K N 5.442 125.836 120.400 -0.011 0.000 2.098 73 K HA 0.259 4.879 4.320 0.201 -0.180 0.257 73 K C -0.555 176.049 176.600 0.006 0.000 0.999 73 K CA -0.555 55.776 56.287 0.074 0.000 0.924 73 K CB 1.262 33.750 32.500 -0.019 0.000 1.028 73 K HN -0.273 7.806 8.250 -0.286 0.000 0.466 74 F N -1.708 118.305 119.950 0.106 0.000 2.578 74 F HA 0.299 4.969 4.527 0.093 -0.087 0.311 74 F C -0.819 175.017 175.800 0.060 0.000 1.094 74 F CA -0.871 57.189 58.000 0.100 0.000 0.923 74 F CB 4.600 43.685 39.000 0.142 0.000 1.230 74 F HN -0.147 8.361 8.300 0.347 0.000 0.450 75 M N 5.490 125.215 119.600 0.208 0.000 2.429 75 M HA 0.166 4.849 4.480 0.080 -0.156 0.334 75 M C -0.107 176.252 176.300 0.098 0.000 1.560 75 M CA 0.003 55.367 55.300 0.106 0.000 1.291 75 M CB 0.563 33.195 32.600 0.053 0.000 1.754 75 M HN 0.060 8.475 8.290 0.209 0.000 0.456 76 T N 4.977 119.579 114.554 0.079 0.000 2.680 76 T HA -0.032 4.464 4.350 0.057 -0.112 0.314 76 T C 2.319 177.029 174.700 0.016 0.000 1.045 76 T CA -0.048 62.081 62.100 0.049 0.000 1.025 76 T CB 1.109 70.001 68.868 0.040 0.000 1.000 76 T HN 0.347 8.634 8.240 0.078 0.000 0.535 77 V N -2.801 117.113 119.914 -0.001 0.000 2.546 77 V HA -0.236 3.867 4.120 -0.028 0.000 0.254 77 V C 0.563 176.653 176.094 -0.007 0.000 1.076 77 V CA 2.973 65.264 62.300 -0.015 0.000 1.087 77 V CB -1.048 30.764 31.823 -0.019 0.000 0.674 77 V HN 0.037 8.229 8.190 0.003 0.000 0.470 78 D N -1.117 119.284 120.400 0.001 0.000 2.367 78 D HA 0.029 4.670 4.640 0.001 0.000 0.207 78 D C 0.590 176.895 176.300 0.008 0.000 1.034 78 D CA -0.276 53.727 54.000 0.004 0.000 0.861 78 D CB 1.121 41.923 40.800 0.004 0.000 0.943 78 D HN -0.532 7.807 8.370 0.005 0.034 0.515 79 G N -1.203 107.605 108.800 0.013 0.000 2.201 79 G HA2 -0.337 3.634 3.960 0.019 0.000 0.212 79 G HA3 -0.337 3.632 3.960 0.016 0.000 0.212 79 G C 0.075 174.988 174.900 0.022 0.000 0.994 79 G CA -0.322 44.788 45.100 0.018 0.000 0.644 79 G HN -0.376 7.733 8.290 0.014 0.189 0.508 80 Q N 0.890 120.703 119.800 0.023 0.000 2.361 80 Q HA -0.084 4.266 4.340 0.016 0.000 0.276 80 Q C -0.516 175.504 176.000 0.034 0.000 1.022 80 Q CA 0.039 55.855 55.803 0.022 0.000 0.898 80 Q CB 0.566 29.316 28.738 0.019 0.000 1.246 80 Q HN -0.384 7.898 8.270 0.020 0.000 0.410 81 M N 3.407 123.021 119.600 0.023 0.000 2.754 81 M HA 0.142 4.647 4.480 0.042 0.000 0.327 81 M C -1.137 175.178 176.300 0.024 0.000 1.288 81 M CA -0.618 54.695 55.300 0.022 0.000 1.324 81 M CB -1.523 31.073 32.600 -0.006 0.000 1.169 81 M HN 0.419 8.717 8.290 0.013 0.000 0.494 82 L N 2.163 123.418 121.223 0.053 0.000 2.342 82 L HA 0.581 4.935 4.340 0.024 0.000 0.271 82 L C -2.053 174.867 176.870 0.084 0.000 1.008 82 L CA -3.320 51.548 54.840 0.047 0.000 0.818 82 L CB 1.762 43.844 42.059 0.038 0.000 1.296 82 L HN -0.530 7.748 8.230 0.080 0.000 0.427 83 P HA 0.116 4.811 4.420 0.137 -0.193 0.271 83 P C 0.799 178.139 177.300 0.067 0.000 1.218 83 P CA -0.968 62.179 63.100 0.078 0.000 0.780 83 P CB 0.905 32.616 31.700 0.018 0.000 0.901 84 I N 1.542 122.163 120.570 0.085 0.000 2.454 84 I HA -0.445 3.675 4.170 -0.083 0.000 0.254 84 I C 0.653 176.710 176.117 -0.100 0.000 1.156 84 I CA 2.661 63.921 61.300 -0.067 0.000 1.433 84 I CB 0.196 38.079 38.000 -0.195 0.000 1.082 84 I HN -0.331 7.996 8.210 0.194 0.000 0.432 85 D N -0.824 119.511 120.400 -0.108 0.000 2.182 85 D HA -0.379 4.151 4.640 -0.184 0.000 0.201 85 D C 1.956 178.246 176.300 -0.017 0.000 0.986 85 D CA 3.298 57.225 54.000 -0.122 0.000 0.847 85 D CB 0.023 40.729 40.800 -0.157 0.000 0.942 85 D HN 0.007 8.298 8.370 -0.090 0.025 0.467 86 E N -1.113 119.084 120.200 -0.005 0.000 2.216 86 E HA -0.056 4.306 4.350 0.020 0.000 0.192 86 E C 2.102 178.715 176.600 0.021 0.000 0.973 86 E CA 1.814 58.222 56.400 0.013 0.000 0.851 86 E CB 0.338 30.040 29.700 0.003 0.000 0.804 86 E HN -0.398 7.802 8.360 -0.014 0.152 0.477 87 I N 0.487 121.065 120.570 0.015 0.000 2.226 87 I HA -0.519 3.652 4.170 0.000 0.000 0.245 87 I C 1.662 177.790 176.117 0.019 0.000 1.100 87 I CA 3.943 65.244 61.300 0.002 0.000 1.374 87 I CB -0.166 37.812 38.000 -0.037 0.000 1.057 87 I HN -0.567 7.562 8.210 0.004 0.083 0.413 88 F N -1.021 118.867 119.950 -0.103 0.000 2.171 88 F HA -0.357 4.130 4.527 -0.066 0.000 0.300 88 F C 1.004 176.777 175.800 -0.046 0.000 1.090 88 F CA 3.244 61.198 58.000 -0.077 0.000 1.293 88 F CB 0.321 39.266 39.000 -0.092 0.000 1.013 88 F HN -0.428 7.958 8.300 0.144 0.000 0.486 89 E N -1.877 118.347 120.200 0.038 0.000 2.072 89 E HA -0.276 4.026 4.350 -0.080 0.000 0.190 89 E C 1.821 178.365 176.600 -0.093 0.000 0.982 89 E CA 2.411 58.791 56.400 -0.032 0.000 0.803 89 E CB 0.174 29.899 29.700 0.041 0.000 0.755 89 E HN -0.430 8.011 8.360 0.136 0.000 0.453 90 R N -3.499 116.963 120.500 -0.063 0.000 2.276 90 R HA -0.042 4.263 4.340 -0.058 0.000 0.203 90 R C -0.504 175.745 176.300 -0.085 0.000 1.017 90 R CA 0.075 56.139 56.100 -0.061 0.000 1.010 90 R CB 0.024 30.305 30.300 -0.032 0.000 0.900 90 R HN -0.553 7.698 8.270 -0.032 0.000 0.469 91 E N -5.244 114.878 120.200 -0.129 0.000 2.476 91 E HA -0.466 3.820 4.350 -0.166 -0.035 0.251 91 E C -0.907 175.657 176.600 -0.061 0.000 1.130 91 E CA 0.788 57.109 56.400 -0.132 0.000 0.736 91 E CB -2.968 26.640 29.700 -0.154 0.000 1.298 91 E HN -0.377 7.748 8.360 -0.145 0.148 0.400 92 L N -1.785 119.416 121.223 -0.036 0.000 2.436 92 L HA -0.050 4.283 4.340 -0.013 0.000 0.265 92 L C -0.255 176.622 176.870 0.012 0.000 1.168 92 L CA 0.094 54.927 54.840 -0.010 0.000 0.815 92 L CB 0.925 42.983 42.059 -0.003 0.000 1.109 92 L HN -0.730 7.468 8.230 -0.041 0.008 0.462 93 D N -1.242 119.169 120.400 0.018 0.000 2.388 93 D HA 0.135 4.818 4.640 0.071 0.000 0.254 93 D C -1.120 175.200 176.300 0.034 0.000 1.111 93 D CA -0.302 53.720 54.000 0.036 0.000 0.993 93 D CB 2.209 43.016 40.800 0.012 0.000 1.118 93 D HN -0.038 8.336 8.370 0.006 0.000 0.502 94 L N -1.885 119.354 121.223 0.026 0.000 2.346 94 L HA 0.244 4.598 4.340 0.022 0.000 0.274 94 L C -1.329 175.426 176.870 -0.192 0.000 1.007 94 L CA -1.431 53.396 54.840 -0.022 0.000 0.818 94 L CB 2.617 44.754 42.059 0.129 0.000 1.284 94 L HN 0.233 8.484 8.230 0.036 0.000 0.424 95 M N 1.106 120.622 119.600 -0.140 0.000 2.248 95 M HA -0.042 4.355 4.480 -0.139 0.000 0.337 95 M C -1.503 174.633 176.300 -0.274 0.000 1.121 95 M CA 1.313 56.520 55.300 -0.155 0.000 1.155 95 M CB 1.355 33.914 32.600 -0.068 0.000 1.514 95 M HN -0.136 8.121 8.290 -0.055 0.000 0.452 96 R N 1.822 122.186 120.500 -0.226 0.000 2.807 96 R HA 0.443 4.836 4.340 -0.258 -0.209 0.276 96 R C 0.340 176.576 176.300 -0.106 0.000 0.979 96 R CA -1.042 54.927 56.100 -0.219 0.000 0.928 96 R CB 2.599 32.755 30.300 -0.239 0.000 1.191 96 R HN 0.179 8.352 8.270 -0.162 0.000 0.471 97 V N 2.918 122.787 119.914 -0.076 0.000 2.488 97 V HA -0.246 3.853 4.120 -0.034 0.000 0.246 97 V C 0.324 176.393 176.094 -0.041 0.000 1.046 97 V CA 3.172 65.445 62.300 -0.045 0.000 1.053 97 V CB 0.212 32.010 31.823 -0.042 0.000 0.679 97 V HN 0.380 8.399 8.190 -0.082 0.122 0.458 98 D N -2.904 117.470 120.400 -0.044 0.000 2.325 98 D HA -0.026 4.596 4.640 -0.030 0.000 0.225 98 D C -0.667 175.614 176.300 -0.031 0.000 1.096 98 D CA -0.585 53.394 54.000 -0.034 0.000 0.844 98 D CB -0.210 40.572 40.800 -0.029 0.000 0.925 98 D HN -0.112 8.227 8.370 -0.051 0.000 0.513 99 N N -3.222 115.455 118.700 -0.038 0.000 2.725 99 N HA -0.435 4.279 4.740 -0.043 0.000 0.249 99 N C -1.083 174.405 175.510 -0.036 0.000 1.103 99 N CA 0.972 54.001 53.050 -0.035 0.000 0.707 99 N CB -1.286 37.188 38.487 -0.022 0.000 1.043 99 N HN -0.259 8.002 8.380 -0.045 0.091 0.553 100 L N -0.711 120.484 121.223 -0.046 0.000 2.482 100 L HA -0.027 4.298 4.340 -0.026 0.000 0.273 100 L C -1.648 175.193 176.870 -0.048 0.000 1.228 100 L CA -1.255 53.561 54.840 -0.041 0.000 0.827 100 L CB 0.182 42.216 42.059 -0.042 0.000 1.099 100 L HN -0.480 7.677 8.230 -0.056 0.040 0.494 101 P HA 0.070 4.473 4.420 -0.028 0.000 0.271 101 P C -1.258 176.020 177.300 -0.036 0.000 1.226 101 P CA -0.358 62.726 63.100 -0.026 0.000 0.765 101 P CB 0.493 32.186 31.700 -0.010 0.000 0.835 102 N N 1.845 120.518 118.700 -0.045 0.000 2.497 102 N HA 0.018 4.702 4.740 -0.094 0.000 0.271 102 N C -0.477 175.030 175.510 -0.005 0.000 1.142 102 N CA 0.407 53.425 53.050 -0.053 0.000 0.965 102 N CB 0.914 39.364 38.487 -0.061 0.000 1.077 102 N HN 0.080 8.436 8.380 -0.039 0.000 0.462 103 I N -4.059 116.530 120.570 0.032 0.000 2.571 103 I HA 0.284 4.605 4.170 0.044 -0.125 0.289 103 I C -0.561 175.633 176.117 0.129 0.000 1.115 103 I CA -1.754 59.587 61.300 0.069 0.000 1.045 103 I CB 3.133 41.175 38.000 0.071 0.000 1.238 103 I HN -0.058 8.172 8.210 0.033 0.000 0.424 104 K N 4.327 124.785 120.400 0.097 0.000 2.234 104 K HA 0.067 4.570 4.320 0.135 -0.102 0.251 104 K C -0.160 176.548 176.600 0.179 0.000 1.011 104 K CA -0.403 55.950 56.287 0.111 0.000 0.889 104 K CB 0.696 33.212 32.500 0.027 0.000 1.011 104 K HN 0.009 8.480 8.250 0.056 -0.188 0.505 105 I N 0.479 121.178 120.570 0.214 0.000 2.664 105 I HA -0.304 4.264 4.170 0.467 -0.118 0.284 105 I C 0.628 176.891 176.117 0.244 0.000 1.154 105 I CA 1.422 62.916 61.300 0.324 0.000 1.402 105 I CB -1.017 37.171 38.000 0.313 0.000 1.395 105 I HN 0.465 8.758 8.210 0.139 0.000 0.545 106 A N 8.917 131.865 122.820 0.213 0.000 1.897 106 A HA -0.042 4.471 4.320 0.112 -0.126 0.215 106 A C -0.217 177.489 177.584 0.204 0.000 1.181 106 A CA 1.509 53.638 52.037 0.153 0.000 0.620 106 A CB 1.401 20.464 19.000 0.105 0.000 0.821 106 A HN 0.541 8.826 8.150 0.226 0.000 0.443 107 T N -5.882 108.812 114.554 0.233 0.000 2.923 107 T HA 0.234 4.755 4.350 0.286 0.000 0.311 107 T C -2.616 172.190 174.700 0.176 0.000 1.183 107 T CA -0.947 61.283 62.100 0.216 0.000 1.020 107 T CB 2.692 71.637 68.868 0.129 0.000 1.165 107 T HN -0.589 7.786 8.240 0.226 0.000 0.482 108 R N 2.600 123.141 120.500 0.069 0.000 2.651 108 R HA 0.754 5.325 4.340 0.060 -0.195 0.278 108 R C -1.649 174.644 176.300 -0.012 0.000 1.010 108 R CA -1.109 54.968 56.100 -0.038 0.000 0.896 108 R CB 3.454 33.540 30.300 -0.356 0.000 1.211 108 R HN 0.235 8.555 8.270 0.082 0.000 0.456 109 K N 3.654 124.104 120.400 0.084 0.000 2.568 109 K HA 0.203 4.593 4.320 0.118 0.000 0.273 109 K C -2.336 174.307 176.600 0.073 0.000 0.951 109 K CA -1.092 55.252 56.287 0.094 0.000 0.854 109 K CB 4.053 36.567 32.500 0.024 0.000 1.424 109 K HN 0.257 8.583 8.250 0.127 0.000 0.427 110 Y N 3.257 123.382 120.300 -0.291 0.000 2.526 110 Y HA -0.159 3.323 4.550 -1.781 0.000 0.330 110 Y C -0.505 175.124 175.900 -0.452 0.000 1.156 110 Y CA 0.770 58.329 58.100 -0.902 0.000 1.419 110 Y CB 0.011 37.984 38.460 -0.813 0.000 1.250 110 Y HN 0.331 8.676 8.280 0.108 0.000 0.540 111 L N 6.814 127.576 121.223 -0.770 0.000 2.269 111 L HA 0.240 4.327 4.340 -0.422 0.000 0.200 111 L C 0.008 176.376 176.870 -0.837 0.000 1.069 111 L CA 0.814 55.300 54.840 -0.590 0.000 0.804 111 L CB 1.127 43.000 42.059 -0.310 0.000 0.987 111 L HN 0.514 8.296 8.230 -0.746 0.000 0.468 112 G N -2.994 105.097 108.800 -1.181 0.000 2.347 112 G HA2 -0.161 3.101 3.960 -1.164 0.000 0.224 112 G HA3 -0.161 3.502 3.960 -0.496 0.000 0.224 112 G C -3.037 171.693 174.900 -0.283 0.000 1.318 112 G CA -0.186 44.421 45.100 -0.822 0.000 1.016 112 G HN -0.875 6.709 8.290 -1.177 0.000 0.469 113 K N 2.525 122.860 120.400 -0.108 0.000 2.530 113 K HA 0.544 5.111 4.320 0.059 -0.211 0.230 113 K C -0.945 175.647 176.600 -0.013 0.000 1.002 113 K CA -1.136 55.155 56.287 0.006 0.000 1.014 113 K CB 0.653 33.180 32.500 0.044 0.000 1.286 113 K HN 0.100 8.267 8.250 -0.138 0.000 0.480 114 Q N 2.553 122.352 119.800 -0.003 0.000 2.297 114 Q HA 0.238 4.571 4.340 -0.011 0.000 0.268 114 Q C -1.723 174.265 176.000 -0.021 0.000 1.045 114 Q CA -2.127 53.674 55.803 -0.003 0.000 0.861 114 Q CB 3.667 32.413 28.738 0.014 0.000 1.344 114 Q HN -0.416 7.862 8.270 0.014 0.000 0.452 115 N N 1.978 120.654 118.700 -0.041 0.000 2.434 115 N HA -0.083 4.737 4.740 -0.204 -0.203 0.268 115 N C -0.651 174.671 175.510 -0.313 0.000 1.256 115 N CA 0.660 53.602 53.050 -0.180 0.000 0.914 115 N CB 0.609 39.041 38.487 -0.091 0.000 1.088 115 N HN 0.203 8.582 8.380 -0.003 0.000 0.478 116 V N 0.305 119.955 119.914 -0.440 0.000 2.864 116 V HA 0.731 4.919 4.120 -0.135 -0.149 0.314 116 V C -2.000 173.809 176.094 -0.475 0.000 1.073 116 V CA -3.049 59.070 62.300 -0.301 0.000 0.956 116 V CB 2.441 34.263 31.823 -0.000 0.000 1.023 116 V HN -0.199 7.786 8.190 -0.342 0.000 0.435 117 Y N -1.082 119.315 120.300 0.161 0.000 2.581 117 Y HA 0.462 5.207 4.550 0.166 -0.095 0.345 117 Y C -1.478 174.531 175.900 0.183 0.000 1.036 117 Y CA -1.485 56.711 58.100 0.160 0.000 1.042 117 Y CB 4.258 42.797 38.460 0.132 0.000 1.289 117 Y HN 0.810 9.268 8.280 0.296 0.000 0.471 118 D N -0.901 119.713 120.400 0.358 0.000 2.591 118 D HA 0.273 5.102 4.640 0.315 0.000 0.222 118 D C -1.190 175.261 176.300 0.252 0.000 1.360 118 D CA -0.282 53.910 54.000 0.320 0.000 0.967 118 D CB 2.530 43.528 40.800 0.329 0.000 1.456 118 D HN 0.394 8.991 8.370 0.378 0.000 0.588 119 I N -4.179 116.426 120.570 0.059 0.000 2.836 119 I HA 0.010 4.066 4.170 -0.191 0.000 0.285 119 I C -0.636 175.516 176.117 0.059 0.000 1.174 119 I CA -0.193 61.038 61.300 -0.115 0.000 1.405 119 I CB 0.654 38.442 38.000 -0.354 0.000 1.385 119 I HN 0.102 8.279 8.210 -0.055 0.000 0.594 120 G N 2.220 110.959 108.800 -0.102 0.000 2.432 120 G HA2 0.402 4.522 3.960 0.266 0.000 0.331 120 G HA3 0.402 4.484 3.960 0.202 0.000 0.331 120 G C -2.077 172.736 174.900 -0.145 0.000 1.170 120 G CA -1.486 43.656 45.100 0.070 0.000 0.943 120 G HN 0.456 8.388 8.290 -0.421 0.106 0.483 121 V N 1.233 121.027 119.914 -0.199 0.000 2.932 121 V HA 0.203 4.192 4.120 -0.219 0.000 0.307 121 V C -1.226 174.615 176.094 -0.422 0.000 1.147 121 V CA -1.522 60.615 62.300 -0.270 0.000 0.951 121 V CB 3.568 35.292 31.823 -0.165 0.000 1.031 121 V HN -0.178 7.865 8.190 -0.244 0.000 0.426 122 E N 4.887 124.948 120.200 -0.232 0.000 2.060 122 E HA -0.188 4.059 4.350 -0.173 0.000 0.189 122 E C 1.031 177.553 176.600 -0.129 0.000 0.974 122 E CA 1.896 58.197 56.400 -0.166 0.000 0.808 122 E CB 0.615 30.267 29.700 -0.081 0.000 0.768 122 E HN 0.454 8.715 8.360 -0.165 0.000 0.453 123 R N -1.504 118.953 120.500 -0.071 0.000 2.062 123 R HA -0.088 4.245 4.340 -0.012 0.000 0.231 123 R C -0.115 176.201 176.300 0.027 0.000 1.136 123 R CA 1.620 57.717 56.100 -0.004 0.000 0.948 123 R CB 0.581 30.910 30.300 0.049 0.000 0.845 123 R HN 0.006 8.238 8.270 -0.063 0.000 0.430 124 D N -3.447 116.970 120.400 0.027 0.000 2.970 124 D HA 0.200 4.903 4.640 0.104 0.000 0.230 124 D C -1.323 174.987 176.300 0.017 0.000 1.276 124 D CA -0.378 53.663 54.000 0.070 0.000 0.910 124 D CB 3.109 43.991 40.800 0.137 0.000 1.590 124 D HN -0.506 7.867 8.370 0.006 0.000 0.551 125 H N 4.605 123.694 119.070 0.032 0.000 3.319 125 H HA 0.032 4.632 4.556 0.073 0.000 0.213 125 H C -0.951 174.362 175.328 -0.026 0.000 1.782 125 H CA 0.111 56.176 56.048 0.029 0.000 1.339 125 H CB -2.003 27.760 29.762 0.003 0.000 1.651 125 H HN 0.385 8.844 8.280 0.300 0.000 0.622 126 N N -2.001 116.725 118.700 0.044 0.000 2.732 126 N HA 0.649 5.261 4.740 -0.437 -0.135 0.259 126 N C -2.066 173.411 175.510 -0.054 0.000 1.402 126 N CA -1.280 51.669 53.050 -0.167 0.000 0.829 126 N CB 3.416 41.831 38.487 -0.120 0.000 1.495 126 N HN -0.408 7.940 8.380 0.074 0.076 0.511 127 F N -8.033 111.931 119.950 0.025 0.000 2.708 127 F HA 0.452 5.170 4.527 -0.005 -0.194 0.309 127 F C -1.862 173.974 175.800 0.060 0.000 1.120 127 F CA -1.429 56.586 58.000 0.024 0.000 0.978 127 F CB 1.550 40.566 39.000 0.027 0.000 1.283 127 F HN 0.220 8.124 8.300 -0.660 0.000 0.439 128 A N -0.332 122.651 122.820 0.273 0.000 2.327 128 A HA 0.852 5.450 4.320 0.161 -0.182 0.255 128 A C -1.338 176.412 177.584 0.276 0.000 1.099 128 A CA -1.083 51.080 52.037 0.209 0.000 0.801 128 A CB 1.227 20.301 19.000 0.124 0.000 1.062 128 A HN 0.386 8.700 8.150 0.274 0.000 0.496 129 L N -3.905 117.449 121.223 0.219 0.000 2.327 129 L HA 0.510 5.093 4.340 0.190 -0.129 0.258 129 L C 2.056 178.999 176.870 0.122 0.000 1.024 129 L CA -1.752 53.208 54.840 0.200 0.000 0.825 129 L CB 4.175 46.389 42.059 0.258 0.000 1.386 129 L HN 0.072 8.423 8.230 0.202 0.000 0.417 130 K N 1.972 122.419 120.400 0.079 0.000 2.160 130 K HA -0.341 3.989 4.320 0.017 0.000 0.206 130 K C 0.770 177.403 176.600 0.056 0.000 1.047 130 K CA 2.819 59.130 56.287 0.039 0.000 0.930 130 K CB -0.337 32.172 32.500 0.016 0.000 0.720 130 K HN 0.101 8.396 8.250 0.075 0.000 0.450 131 N N -2.566 116.201 118.700 0.112 0.000 2.383 131 N HA 0.020 4.822 4.740 0.104 0.000 0.192 131 N C -0.191 175.464 175.510 0.242 0.000 1.141 131 N CA 0.092 53.248 53.050 0.177 0.000 0.851 131 N CB -0.048 38.545 38.487 0.178 0.000 0.976 131 N HN -0.343 8.078 8.380 0.116 0.029 0.465 132 G N -1.688 107.206 108.800 0.157 0.000 2.179 132 G HA2 -0.418 3.559 3.960 0.028 0.000 0.260 132 G HA3 -0.418 3.550 3.960 0.014 0.000 0.260 132 G C -0.567 174.378 174.900 0.076 0.000 0.977 132 G CA 0.807 45.949 45.100 0.070 0.000 0.641 132 G HN -0.195 8.073 8.290 0.125 0.097 0.533 133 F N -0.057 119.918 119.950 0.042 0.000 2.480 133 F HA 0.124 4.857 4.527 0.082 -0.157 0.319 133 F C -0.181 175.680 175.800 0.103 0.000 1.230 133 F CA 1.693 59.747 58.000 0.090 0.000 1.285 133 F CB 1.130 40.205 39.000 0.126 0.000 1.208 133 F HN -0.521 8.037 8.300 0.546 0.070 0.579 134 I N -1.812 118.932 120.570 0.290 0.000 2.478 134 I HA 0.357 4.771 4.170 0.103 -0.182 0.287 134 I C -1.536 174.661 176.117 0.133 0.000 1.042 134 I CA -1.073 60.312 61.300 0.141 0.000 1.067 134 I CB 2.658 40.682 38.000 0.040 0.000 1.233 134 I HN 0.279 8.693 8.210 0.340 0.000 0.431 135 A N 7.295 129.998 122.820 -0.195 0.000 2.303 135 A HA 0.536 4.440 4.320 -0.694 0.000 0.317 135 A C -1.941 175.283 177.584 -0.599 0.000 1.149 135 A CA -1.643 50.032 52.037 -0.604 0.000 0.822 135 A CB 2.595 21.088 19.000 -0.845 0.000 1.131 135 A HN 0.647 8.622 8.150 -0.291 0.000 0.493 136 S N -0.332 115.160 115.700 -0.346 0.000 2.548 136 S HA 0.596 5.039 4.470 -0.306 -0.157 0.276 136 S C -1.275 173.165 174.600 -0.267 0.000 1.129 136 S CA -1.556 56.495 58.200 -0.248 0.000 0.931 136 S CB 2.521 65.637 63.200 -0.140 0.000 1.068 136 S HN 0.289 8.400 8.310 -0.331 0.000 0.480 137 N N 0.000 118.571 118.700 -0.214 0.000 1.763 137 N HA 0.000 4.597 4.740 -0.521 -0.170 0.220 137 N CA 0.000 52.884 53.050 -0.277 0.000 0.885 137 N CB 0.000 38.440 38.487 -0.079 0.000 1.341 137 N HN 0.000 8.323 8.380 -0.094 0.000 0.667