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 2ki8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGRENLYFQ GHMLEVEVIS GRTLNQGATV EEKLTEEYFN DATA SEQUENCE AVNYAEINEE DWNALGLQEG DRVKVKTEFG EVVVFAKKGD VPKGMIFIPM DATA SEQUENCE GPYANMVIDP STDGTGMPQF KGVKGTVEKT DEKVLSVKEL LEAIGS 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 G N 2.614 111.417 108.800 0.004 0.000 3.295 2 G HA2 -0.051 3.910 3.960 0.001 0.000 0.686 2 G HA3 -0.051 3.913 3.960 0.007 0.000 0.686 2 G C -1.596 173.313 174.900 0.014 0.000 0.958 2 G CA -0.707 44.397 45.100 0.006 0.000 0.787 2 G HN -0.049 8.242 8.290 0.002 0.000 0.523 3 S N 1.288 116.996 115.700 0.013 0.000 2.562 3 S HA 0.203 4.707 4.470 0.057 0.000 0.274 3 S C -1.739 172.866 174.600 0.009 0.000 1.160 3 S CA -0.433 57.790 58.200 0.038 0.000 0.933 3 S CB 1.362 64.594 63.200 0.054 0.000 1.100 3 S HN 0.081 8.391 8.310 0.000 0.000 0.468 4 S N 3.768 119.493 115.700 0.041 0.000 2.563 4 S HA 0.493 4.841 4.470 -0.203 0.000 0.279 4 S C -1.418 173.186 174.600 0.007 0.000 1.155 4 S CA -0.297 57.862 58.200 -0.069 0.000 0.928 4 S CB 2.191 65.356 63.200 -0.058 0.000 1.107 4 S HN 0.786 9.165 8.310 0.115 0.000 0.462 5 H N 1.299 120.293 119.070 -0.128 0.000 2.887 5 H HA 0.231 4.768 4.556 -0.033 0.000 0.290 5 H C -1.733 173.443 175.328 -0.254 0.000 1.429 5 H CA -0.437 55.550 56.048 -0.102 0.000 1.137 5 H CB 1.210 30.957 29.762 -0.026 0.000 1.824 5 H HN 0.232 8.169 8.280 -0.572 0.000 0.520 6 H N -0.447 118.711 119.070 0.147 0.000 2.495 6 H HA 0.359 4.938 4.556 0.039 0.000 0.348 6 H C -0.727 174.642 175.328 0.067 0.000 1.113 6 H CA -0.067 56.019 56.048 0.062 0.000 1.195 6 H CB 1.585 31.355 29.762 0.014 0.000 1.521 6 H HN 0.076 8.553 8.280 0.328 0.000 0.509 7 H N 2.837 121.949 119.070 0.071 0.000 2.547 7 H HA 0.218 4.715 4.556 -0.097 0.000 0.342 7 H C -0.854 174.505 175.328 0.050 0.000 1.048 7 H CA -0.114 55.939 56.048 0.007 0.000 1.204 7 H CB 1.064 30.886 29.762 0.099 0.000 1.493 7 H HN 0.128 8.552 8.280 0.241 0.000 0.511 8 H N 5.010 123.899 119.070 -0.303 0.000 2.488 8 H HA 0.144 4.692 4.556 -0.013 0.000 0.347 8 H C -0.422 174.789 175.328 -0.195 0.000 1.174 8 H CA -0.850 55.103 56.048 -0.159 0.000 1.307 8 H CB 1.333 31.034 29.762 -0.102 0.000 1.517 8 H HN 0.268 8.127 8.280 -0.702 0.000 0.554 9 H N 2.470 121.585 119.070 0.076 0.000 2.645 9 H HA 0.262 4.844 4.556 0.043 0.000 0.257 9 H C -1.132 174.263 175.328 0.112 0.000 1.269 9 H CA -0.163 55.930 56.048 0.075 0.000 1.409 9 H CB -0.232 29.587 29.762 0.095 0.000 1.434 9 H HN 0.198 8.644 8.280 0.277 0.000 0.505 10 H N 4.416 123.407 119.070 -0.132 0.000 2.466 10 H HA 0.321 4.865 4.556 -0.021 0.000 0.338 10 H C -0.929 174.323 175.328 -0.127 0.000 1.091 10 H CA -0.409 55.590 56.048 -0.082 0.000 1.207 10 H CB 0.568 30.298 29.762 -0.054 0.000 1.466 10 H HN 0.300 8.563 8.280 -0.029 0.000 0.493 11 S N 4.866 120.193 115.700 -0.621 0.000 2.806 11 S HA 0.250 4.453 4.470 -0.446 0.000 0.306 11 S C -1.614 172.663 174.600 -0.539 0.000 1.167 11 S CA -0.633 57.272 58.200 -0.491 0.000 0.847 11 S CB 1.646 64.713 63.200 -0.222 0.000 1.216 11 S HN 0.341 8.361 8.310 -0.483 0.000 0.532 12 S N 0.454 115.994 115.700 -0.267 0.000 2.572 12 S HA 0.147 4.528 4.470 -0.149 0.000 0.274 12 S C -0.299 174.255 174.600 -0.076 0.000 1.150 12 S CA -0.018 58.088 58.200 -0.157 0.000 0.944 12 S CB 1.204 64.336 63.200 -0.113 0.000 1.071 12 S HN 0.011 8.201 8.310 -0.200 0.000 0.479 13 G N 3.113 111.887 108.800 -0.044 0.000 2.394 13 G HA2 0.145 4.091 3.960 -0.024 0.000 0.298 13 G HA3 0.145 4.097 3.960 -0.014 0.000 0.298 13 G C -0.450 174.442 174.900 -0.014 0.000 1.087 13 G CA -0.156 44.930 45.100 -0.023 0.000 1.035 13 G HN 0.114 8.380 8.290 -0.039 0.000 0.420 14 R N 2.379 122.871 120.500 -0.013 0.000 2.599 14 R HA 0.290 4.628 4.340 -0.004 0.000 0.295 14 R C -0.338 175.961 176.300 -0.002 0.000 0.963 14 R CA -1.312 54.784 56.100 -0.006 0.000 0.883 14 R CB 1.565 31.861 30.300 -0.007 0.000 1.171 14 R HN 0.014 8.275 8.270 -0.016 0.000 0.450 15 E N 3.293 123.492 120.200 -0.002 0.000 2.331 15 E HA 0.000 4.349 4.350 -0.003 0.000 0.272 15 E C -0.727 175.870 176.600 -0.004 0.000 1.036 15 E CA 0.061 56.458 56.400 -0.004 0.000 0.864 15 E CB 0.788 30.483 29.700 -0.008 0.000 1.035 15 E HN 0.131 8.491 8.360 -0.001 0.000 0.408 16 N N 3.507 122.204 118.700 -0.006 0.000 2.537 16 N HA 0.025 4.755 4.740 -0.016 0.000 0.281 16 N C -1.552 173.941 175.510 -0.028 0.000 1.097 16 N CA 0.174 53.221 53.050 -0.004 0.000 0.964 16 N CB 1.655 40.156 38.487 0.024 0.000 1.588 16 N HN 0.144 8.520 8.380 -0.005 0.000 0.511 17 L N 3.300 124.447 121.223 -0.128 0.000 2.317 17 L HA 0.274 4.411 4.340 -0.337 0.000 0.281 17 L C -0.587 176.021 176.870 -0.437 0.000 1.024 17 L CA -0.381 54.261 54.840 -0.330 0.000 0.810 17 L CB 0.747 42.563 42.059 -0.406 0.000 1.240 17 L HN 0.007 8.167 8.230 -0.116 0.000 0.427 18 Y N -1.607 118.442 120.300 -0.417 0.000 2.377 18 Y HA 0.342 4.657 4.550 -0.391 0.000 0.339 18 Y C -0.533 175.103 175.900 -0.441 0.000 1.011 18 Y CA -0.916 56.957 58.100 -0.379 0.000 1.093 18 Y CB 1.077 39.445 38.460 -0.153 0.000 1.201 18 Y HN -0.074 7.577 8.280 -1.048 0.000 0.455 19 F N 1.121 121.129 119.950 0.097 0.000 2.315 19 F HA 0.007 4.520 4.527 -0.024 0.000 0.284 19 F C -0.136 175.713 175.800 0.081 0.000 1.049 19 F CA 0.012 58.031 58.000 0.030 0.000 1.323 19 F CB 0.187 39.181 39.000 -0.011 0.000 1.113 19 F HN 0.002 8.359 8.300 0.095 0.000 0.544 20 Q N 1.306 121.276 119.800 0.282 0.000 2.401 20 Q HA -0.222 4.205 4.340 0.144 0.000 0.355 20 Q C -0.826 175.256 176.000 0.137 0.000 1.355 20 Q CA -0.509 55.403 55.803 0.181 0.000 0.971 20 Q CB -0.312 28.533 28.738 0.178 0.000 1.102 20 Q HN -0.132 8.324 8.270 0.310 0.000 0.309 21 G N 3.499 112.330 108.800 0.052 0.000 2.574 21 G HA2 0.092 3.956 3.960 -0.161 0.000 0.248 21 G HA3 0.092 3.925 3.960 -0.213 0.000 0.248 21 G C -1.719 173.145 174.900 -0.061 0.000 1.422 21 G CA -0.999 44.028 45.100 -0.122 0.000 1.051 21 G HN 0.199 8.522 8.290 0.056 0.000 0.560 22 H N -3.821 115.256 119.070 0.011 0.000 3.149 22 H HA 0.218 4.783 4.556 0.014 0.000 0.334 22 H C -0.884 174.444 175.328 -0.000 0.000 1.000 22 H CA -1.593 54.461 56.048 0.010 0.000 1.415 22 H CB 0.396 30.166 29.762 0.014 0.000 1.819 22 H HN 0.081 7.934 8.280 -0.712 0.000 0.486 23 M N 1.794 121.437 119.600 0.071 0.000 2.242 23 M HA 0.209 4.789 4.480 -0.001 -0.100 0.344 23 M C -1.262 175.079 176.300 0.069 0.000 1.140 23 M CA 0.204 55.526 55.300 0.037 0.000 1.160 23 M CB 1.136 33.748 32.600 0.022 0.000 1.491 23 M HN -0.048 8.288 8.290 0.076 0.000 0.459 24 L N 1.915 123.171 121.223 0.055 0.000 2.317 24 L HA 0.361 4.743 4.340 0.069 0.000 0.281 24 L C -0.953 175.946 176.870 0.050 0.000 1.024 24 L CA -1.020 53.857 54.840 0.062 0.000 0.810 24 L CB 2.228 44.328 42.059 0.069 0.000 1.240 24 L HN 0.505 8.756 8.230 0.034 0.000 0.427 25 E N 4.815 125.043 120.200 0.048 0.000 2.166 25 E HA 0.041 4.542 4.350 0.043 -0.125 0.279 25 E C -1.152 175.479 176.600 0.051 0.000 1.095 25 E CA -0.060 56.367 56.400 0.045 0.000 0.888 25 E CB 0.214 29.938 29.700 0.040 0.000 1.041 25 E HN 0.332 8.721 8.360 0.049 0.000 0.414 26 V N -0.046 119.900 119.914 0.054 0.000 3.001 26 V HA 0.600 4.886 4.120 0.065 -0.127 0.314 26 V C -1.793 174.340 176.094 0.063 0.000 1.099 26 V CA -3.765 58.573 62.300 0.062 0.000 0.989 26 V CB 3.788 35.652 31.823 0.067 0.000 1.040 26 V HN 0.358 8.468 8.190 0.050 0.110 0.434 27 E N 1.558 121.801 120.200 0.071 0.000 2.046 27 E HA 0.142 4.533 4.350 0.069 0.000 0.279 27 E C -0.731 175.909 176.600 0.066 0.000 0.989 27 E CA -1.514 54.930 56.400 0.073 0.000 0.798 27 E CB 0.914 30.666 29.700 0.086 0.000 1.086 27 E HN -0.154 8.157 8.360 0.077 0.095 0.399 28 V N 8.913 128.853 119.914 0.043 0.000 2.405 28 V HA 0.039 4.327 4.120 0.009 -0.162 0.264 28 V C -0.704 175.370 176.094 -0.033 0.000 1.048 28 V CA 0.777 63.080 62.300 0.005 0.000 0.966 28 V CB -0.484 31.336 31.823 -0.005 0.000 1.015 28 V HN 0.857 8.999 8.190 0.049 0.077 0.477 29 I N 8.212 128.747 120.570 -0.059 0.000 2.797 29 I HA 0.092 4.229 4.170 -0.054 0.000 0.310 29 I C -0.601 175.334 176.117 -0.303 0.000 0.990 29 I CA -0.532 60.708 61.300 -0.099 0.000 1.228 29 I CB 1.442 39.482 38.000 0.066 0.000 1.406 29 I HN 0.722 8.909 8.210 -0.038 0.000 0.534 30 S N 2.415 117.956 115.700 -0.266 0.000 2.524 30 S HA 0.707 5.214 4.470 -0.499 -0.336 0.227 30 S C -0.666 173.801 174.600 -0.222 0.000 1.304 30 S CA -0.946 57.059 58.200 -0.324 0.000 1.185 30 S CB 1.048 64.124 63.200 -0.207 0.000 1.104 30 S HN 0.530 8.749 8.310 -0.152 0.000 0.475 31 G N 0.670 109.301 108.800 -0.283 0.000 2.338 31 G HA2 0.190 4.200 3.960 0.084 0.000 0.298 31 G HA3 0.190 4.442 3.960 0.487 0.000 0.298 31 G C -1.580 173.344 174.900 0.039 0.000 1.140 31 G CA -1.159 43.999 45.100 0.097 0.000 0.860 31 G HN -0.108 7.698 8.290 -0.806 0.000 0.470 32 R N 7.321 127.837 120.500 0.026 0.000 2.853 32 R HA -0.084 4.238 4.340 -0.030 0.000 0.238 32 R C 0.127 176.438 176.300 0.018 0.000 1.538 32 R CA 0.437 56.536 56.100 -0.002 0.000 1.166 32 R CB -1.278 29.015 30.300 -0.012 0.000 1.201 32 R HN 0.187 8.475 8.270 0.029 0.000 0.606 33 T N 1.531 116.097 114.554 0.021 0.000 2.925 33 T HA -0.015 4.355 4.350 0.034 0.000 0.245 33 T C 0.272 174.957 174.700 -0.026 0.000 1.025 33 T CA 0.849 62.965 62.100 0.025 0.000 1.149 33 T CB 0.685 69.595 68.868 0.071 0.000 0.866 33 T HN -0.081 8.130 8.240 0.004 0.031 0.437 34 L N 2.753 123.931 121.223 -0.075 0.000 2.363 34 L HA 0.010 4.279 4.340 -0.119 0.000 0.286 34 L C -0.934 175.865 176.870 -0.118 0.000 1.106 34 L CA -0.322 54.431 54.840 -0.144 0.000 0.859 34 L CB -0.675 41.208 42.059 -0.293 0.000 1.223 34 L HN -0.082 8.102 8.230 -0.078 0.000 0.446 35 N N 6.686 125.342 118.700 -0.073 0.000 2.492 35 N HA -0.037 4.684 4.740 -0.030 0.000 0.262 35 N C -0.212 175.284 175.510 -0.022 0.000 1.202 35 N CA 0.775 53.803 53.050 -0.037 0.000 0.926 35 N CB 0.938 39.414 38.487 -0.019 0.000 1.078 35 N HN 0.155 8.496 8.380 -0.066 0.000 0.454 36 Q N 3.053 122.855 119.800 0.003 0.000 2.270 36 Q HA 0.144 4.526 4.340 0.070 0.000 0.167 36 Q C 0.763 176.787 176.000 0.041 0.000 1.023 36 Q CA -0.194 55.634 55.803 0.042 0.000 1.070 36 Q CB 0.864 29.630 28.738 0.046 0.000 1.504 36 Q HN -0.040 8.229 8.270 -0.002 0.000 0.536 37 G N -3.581 105.248 108.800 0.049 0.000 2.255 37 G HA2 -0.230 3.747 3.960 0.029 0.000 0.196 37 G HA3 -0.230 3.749 3.960 0.033 0.000 0.196 37 G C -1.590 173.337 174.900 0.046 0.000 0.998 37 G CA -0.240 44.883 45.100 0.038 0.000 0.656 37 G HN 0.440 8.764 8.290 0.057 0.000 0.490 38 A N -0.901 121.961 122.820 0.070 0.000 2.530 38 A HA 0.281 4.629 4.320 0.046 0.000 0.288 38 A C -2.023 175.606 177.584 0.075 0.000 1.172 38 A CA -0.925 51.153 52.037 0.069 0.000 0.733 38 A CB 1.693 20.741 19.000 0.080 0.000 1.320 38 A HN -0.528 7.609 8.150 0.091 0.067 0.419 39 T N -2.715 111.862 114.554 0.039 0.000 2.874 39 T HA 0.107 4.457 4.350 -0.001 0.000 0.281 39 T C 1.520 176.182 174.700 -0.063 0.000 0.994 39 T CA -0.476 61.620 62.100 -0.006 0.000 1.015 39 T CB 1.623 70.475 68.868 -0.027 0.000 1.028 39 T HN -0.133 8.126 8.240 0.030 0.000 0.523 40 V N -0.891 118.890 119.914 -0.222 0.000 2.720 40 V HA -0.411 3.187 4.120 -0.870 0.000 0.256 40 V C 1.232 177.182 176.094 -0.241 0.000 1.082 40 V CA 2.832 64.829 62.300 -0.506 0.000 1.101 40 V CB -0.029 31.440 31.823 -0.591 0.000 0.693 40 V HN 0.284 8.364 8.190 -0.183 0.000 0.479 41 E N -0.786 119.337 120.200 -0.127 0.000 2.072 41 E HA -0.290 4.019 4.350 -0.069 0.000 0.190 41 E C 2.640 179.224 176.600 -0.027 0.000 0.982 41 E CA 3.060 59.420 56.400 -0.066 0.000 0.803 41 E CB -0.406 29.265 29.700 -0.049 0.000 0.755 41 E HN -0.027 8.234 8.360 -0.118 0.027 0.453 42 E N 0.511 120.704 120.200 -0.011 0.000 2.153 42 E HA -0.180 4.180 4.350 0.016 0.000 0.194 42 E C 1.396 178.028 176.600 0.052 0.000 0.988 42 E CA 1.972 58.385 56.400 0.021 0.000 0.811 42 E CB 0.150 29.867 29.700 0.030 0.000 0.746 42 E HN -0.405 7.869 8.360 -0.022 0.073 0.466 43 K N -2.034 118.412 120.400 0.078 0.000 2.814 43 K HA 0.134 4.539 4.320 0.142 0.000 0.213 43 K C -1.247 175.440 176.600 0.146 0.000 1.113 43 K CA -1.557 54.832 56.287 0.171 0.000 1.145 43 K CB 0.010 32.747 32.500 0.395 0.000 0.948 43 K HN -0.270 7.989 8.250 0.039 0.014 0.464 44 L N 2.458 123.714 121.223 0.055 0.000 2.505 44 L HA 0.006 4.421 4.340 0.017 -0.064 0.275 44 L C -0.316 176.595 176.870 0.069 0.000 1.264 44 L CA 0.396 55.257 54.840 0.034 0.000 1.148 44 L CB -2.537 39.520 42.059 -0.002 0.000 1.377 44 L HN -0.614 7.485 8.230 0.035 0.153 0.442 45 T N 3.912 118.542 114.554 0.127 0.000 2.762 45 T HA 0.175 4.573 4.350 0.080 0.000 0.301 45 T C -0.160 174.646 174.700 0.177 0.000 1.299 45 T CA -1.426 60.748 62.100 0.123 0.000 1.005 45 T CB 1.926 70.863 68.868 0.115 0.000 1.377 45 T HN -0.193 8.134 8.240 0.184 0.024 0.504 46 E N 1.031 121.320 120.200 0.149 0.000 2.204 46 E HA -0.347 4.167 4.350 0.274 0.000 0.195 46 E C 1.383 178.114 176.600 0.219 0.000 0.990 46 E CA 2.660 59.183 56.400 0.205 0.000 0.821 46 E CB -0.016 29.770 29.700 0.143 0.000 0.750 46 E HN 0.445 8.870 8.360 0.107 0.000 0.477 47 E N -1.289 119.006 120.200 0.159 0.000 2.070 47 E HA -0.341 4.056 4.350 0.079 0.000 0.197 47 E C 2.239 178.922 176.600 0.138 0.000 1.004 47 E CA 2.563 59.030 56.400 0.112 0.000 0.805 47 E CB -0.600 29.141 29.700 0.069 0.000 0.744 47 E HN -0.570 7.850 8.360 0.138 0.023 0.451 48 Y N -1.303 119.079 120.300 0.136 0.000 2.421 48 Y HA -0.284 4.339 4.550 0.121 0.000 0.292 48 Y C 1.843 177.881 175.900 0.230 0.000 1.136 48 Y CA 2.735 60.932 58.100 0.160 0.000 1.255 48 Y CB 0.309 38.865 38.460 0.160 0.000 0.991 48 Y HN -0.692 7.790 8.280 0.336 0.000 0.552 49 F N -3.227 116.879 119.950 0.259 0.000 2.765 49 F HA 0.154 4.984 4.527 0.270 -0.141 0.302 49 F C -0.538 175.337 175.800 0.125 0.000 1.111 49 F CA 0.243 58.370 58.000 0.212 0.000 1.359 49 F CB 0.469 39.581 39.000 0.186 0.000 1.097 49 F HN -0.786 7.631 8.300 0.470 0.165 0.577 50 N N -1.554 117.177 118.700 0.052 0.000 2.360 50 N HA 0.080 4.706 4.740 -0.190 0.000 0.211 50 N C 0.690 176.215 175.510 0.024 0.000 1.147 50 N CA 1.092 54.109 53.050 -0.056 0.000 0.866 50 N CB 1.892 40.362 38.487 -0.028 0.000 1.206 50 N HN -0.640 7.652 8.380 0.147 0.176 0.478 51 A N 1.181 124.025 122.820 0.040 0.000 1.832 51 A HA -0.001 4.409 4.320 0.150 0.000 0.214 51 A C 0.960 178.555 177.584 0.018 0.000 1.204 51 A CA 2.893 54.967 52.037 0.061 0.000 0.606 51 A CB 0.469 19.442 19.000 -0.045 0.000 0.849 51 A HN 0.198 8.373 8.150 0.040 0.000 0.445 52 V N -7.575 112.280 119.914 -0.097 0.000 3.331 52 V HA 0.023 3.980 4.120 -0.272 0.000 0.332 52 V C -1.313 174.516 176.094 -0.442 0.000 1.341 52 V CA -0.485 61.694 62.300 -0.201 0.000 1.218 52 V CB -1.174 30.631 31.823 -0.031 0.000 1.152 52 V HN -0.390 7.764 8.190 -0.060 0.000 0.445 53 N N -1.397 117.051 118.700 -0.419 0.000 2.214 53 N HA 0.071 3.885 4.740 -1.543 0.000 0.214 53 N C -1.532 173.918 175.510 -0.100 0.000 1.132 53 N CA 0.054 52.705 53.050 -0.664 0.000 0.856 53 N CB 1.819 40.008 38.487 -0.497 0.000 1.020 53 N HN -0.415 7.789 8.380 -0.144 0.089 0.509 54 Y N -4.296 115.927 120.300 -0.128 0.000 2.609 54 Y HA 0.812 5.626 4.550 0.082 -0.215 0.342 54 Y C -3.015 172.894 175.900 0.015 0.000 1.058 54 Y CA -3.018 55.094 58.100 0.019 0.000 1.055 54 Y CB 2.742 41.232 38.460 0.051 0.000 1.292 54 Y HN -0.878 7.136 8.280 -0.335 0.065 0.476 55 A N -1.622 121.304 122.820 0.176 0.000 2.356 55 A HA 0.691 5.150 4.320 -0.068 -0.181 0.310 55 A C -1.796 175.965 177.584 0.294 0.000 1.075 55 A CA -2.273 49.827 52.037 0.104 0.000 0.746 55 A CB 3.015 22.057 19.000 0.071 0.000 1.221 55 A HN 0.654 8.995 8.150 0.318 0.000 0.443 56 E N 4.771 125.151 120.200 0.300 0.000 2.152 56 E HA 0.350 4.987 4.350 0.313 -0.100 0.285 56 E C -0.697 176.049 176.600 0.243 0.000 1.043 56 E CA -0.823 55.761 56.400 0.308 0.000 0.839 56 E CB 0.978 30.871 29.700 0.322 0.000 1.069 56 E HN 0.510 8.909 8.360 0.244 0.107 0.399 57 I N 4.645 125.370 120.570 0.258 0.000 2.493 57 I HA 0.205 4.505 4.170 0.216 0.000 0.298 57 I C -0.679 175.563 176.117 0.209 0.000 0.998 57 I CA -1.563 59.898 61.300 0.270 0.000 1.137 57 I CB 2.826 41.077 38.000 0.418 0.000 1.310 57 I HN 0.867 9.129 8.210 0.271 0.110 0.445 58 N N 4.784 123.587 118.700 0.171 0.000 2.479 58 N HA -0.092 4.855 4.740 0.074 -0.162 0.257 58 N C 0.912 176.513 175.510 0.152 0.000 1.232 58 N CA 0.799 53.921 53.050 0.119 0.000 0.920 58 N CB 1.988 40.535 38.487 0.100 0.000 1.105 58 N HN 0.304 8.784 8.380 0.168 0.000 0.444 59 E N 4.939 125.183 120.200 0.074 0.000 2.070 59 E HA -0.426 3.947 4.350 0.039 0.000 0.197 59 E C 1.879 178.579 176.600 0.165 0.000 1.004 59 E CA 3.514 59.959 56.400 0.074 0.000 0.805 59 E CB -0.196 29.505 29.700 0.002 0.000 0.744 59 E HN 0.787 9.166 8.360 0.033 0.000 0.451 60 E N -2.674 117.597 120.200 0.119 0.000 2.038 60 E HA -0.332 4.081 4.350 0.105 0.000 0.195 60 E C 2.584 179.269 176.600 0.141 0.000 1.000 60 E CA 2.919 59.387 56.400 0.112 0.000 0.803 60 E CB -0.695 29.052 29.700 0.077 0.000 0.750 60 E HN -0.202 8.474 8.360 0.089 -0.262 0.448 61 D N -0.616 119.874 120.400 0.150 0.000 2.144 61 D HA -0.229 4.480 4.640 0.115 0.000 0.200 61 D C 2.035 178.437 176.300 0.170 0.000 0.978 61 D CA 2.920 57.006 54.000 0.143 0.000 0.833 61 D CB -0.256 40.622 40.800 0.130 0.000 0.961 61 D HN -0.644 7.812 8.370 0.143 0.000 0.470 62 W N 1.609 122.931 121.300 0.036 0.000 2.317 62 W HA -0.493 4.183 4.660 0.026 0.000 0.318 62 W C 1.181 177.715 176.519 0.026 0.000 1.227 62 W CA 3.997 61.359 57.345 0.028 0.000 1.269 62 W CB 0.037 29.513 29.460 0.027 0.000 1.155 62 W HN 0.330 8.663 8.180 0.371 0.070 0.484 63 N N -2.004 116.863 118.700 0.279 0.000 2.216 63 N HA -0.263 4.561 4.740 0.141 0.000 0.183 63 N C 2.871 178.432 175.510 0.084 0.000 1.017 63 N CA 3.352 56.499 53.050 0.162 0.000 0.861 63 N CB -0.229 38.361 38.487 0.171 0.000 0.986 63 N HN -0.240 8.347 8.380 0.344 0.000 0.428 64 A N 1.599 124.480 122.820 0.102 0.000 1.978 64 A HA -0.218 4.182 4.320 0.133 0.000 0.220 64 A C 1.115 178.788 177.584 0.148 0.000 1.170 64 A CA 2.843 54.956 52.037 0.127 0.000 0.636 64 A CB -0.506 18.566 19.000 0.120 0.000 0.810 64 A HN 0.087 8.240 8.150 0.123 0.071 0.448 65 L N -7.512 113.711 121.223 0.000 0.000 2.529 65 L HA 0.048 4.279 4.340 -0.181 0.000 0.223 65 L C 0.189 176.929 176.870 -0.216 0.000 1.113 65 L CA -0.193 54.561 54.840 -0.143 0.000 0.861 65 L CB 0.341 42.289 42.059 -0.185 0.000 1.012 65 L HN -0.251 7.955 8.230 -0.011 0.017 0.461 66 G N -1.727 106.970 108.800 -0.173 0.000 2.324 66 G HA2 -0.414 3.477 3.960 -0.115 0.000 0.292 66 G HA3 -0.414 3.455 3.960 -0.151 0.000 0.292 66 G C -0.954 173.747 174.900 -0.331 0.000 1.079 66 G CA 0.170 45.158 45.100 -0.187 0.000 1.026 66 G HN -0.587 7.448 8.290 -0.105 0.192 0.506 67 L N -1.926 118.939 121.223 -0.596 0.000 2.312 67 L HA 0.061 4.036 4.340 -0.608 0.000 0.281 67 L C -1.313 175.213 176.870 -0.574 0.000 1.070 67 L CA -0.853 53.446 54.840 -0.901 0.000 0.805 67 L CB 0.908 41.860 42.059 -1.844 0.000 1.174 67 L HN -0.131 7.713 8.230 -0.642 0.000 0.434 68 Q N 2.143 121.795 119.800 -0.246 0.000 2.274 68 Q HA 0.216 4.708 4.340 0.253 0.000 0.260 68 Q C -1.002 175.167 176.000 0.282 0.000 0.974 68 Q CA -1.790 54.072 55.803 0.098 0.000 0.876 68 Q CB 3.230 31.991 28.738 0.038 0.000 1.297 68 Q HN 0.534 8.977 8.270 -0.289 -0.346 0.446 69 E N 6.433 126.902 120.200 0.449 0.000 2.271 69 E HA -0.418 4.298 4.350 0.611 0.000 0.255 69 E C 0.261 176.981 176.600 0.201 0.000 1.177 69 E CA 1.521 58.150 56.400 0.382 0.000 0.946 69 E CB -1.070 28.744 29.700 0.189 0.000 1.009 69 E HN 0.549 9.147 8.360 0.398 0.000 0.451 70 G N 6.118 115.042 108.800 0.205 0.000 2.485 70 G HA2 -0.237 3.797 3.960 0.124 0.000 0.181 70 G HA3 -0.237 3.786 3.960 0.105 0.000 0.181 70 G C -0.259 174.732 174.900 0.151 0.000 0.999 70 G CA -0.393 44.791 45.100 0.141 0.000 0.721 70 G HN 0.406 8.870 8.290 0.291 0.000 0.486 71 D N 2.575 123.034 120.400 0.100 0.000 2.393 71 D HA 0.275 4.929 4.640 0.022 0.000 0.246 71 D C -0.984 175.348 176.300 0.053 0.000 1.275 71 D CA 0.684 54.697 54.000 0.020 0.000 0.979 71 D CB 0.842 41.574 40.800 -0.114 0.000 1.101 71 D HN 0.022 8.454 8.370 0.103 0.000 0.505 72 R N -3.530 116.947 120.500 -0.037 0.000 2.744 72 R HA 0.630 5.125 4.340 -0.031 -0.174 0.279 72 R C -1.969 174.269 176.300 -0.103 0.000 0.977 72 R CA -1.791 54.262 56.100 -0.079 0.000 0.906 72 R CB 3.027 33.220 30.300 -0.178 0.000 1.197 72 R HN 0.364 8.591 8.270 -0.072 0.000 0.463 73 V N -4.674 115.188 119.914 -0.086 0.000 2.864 73 V HA 0.719 4.864 4.120 -0.105 -0.088 0.314 73 V C -2.316 173.744 176.094 -0.058 0.000 1.073 73 V CA -3.196 59.056 62.300 -0.081 0.000 0.956 73 V CB 3.416 35.201 31.823 -0.065 0.000 1.023 73 V HN 0.787 8.934 8.190 -0.072 0.000 0.435 74 K N 3.463 123.831 120.400 -0.053 0.000 2.248 74 K HA 0.270 4.705 4.320 -0.028 -0.132 0.281 74 K C -1.038 175.554 176.600 -0.015 0.000 1.054 74 K CA -1.656 54.612 56.287 -0.032 0.000 0.903 74 K CB 0.512 32.993 32.500 -0.032 0.000 1.077 74 K HN 0.546 8.757 8.250 -0.066 0.000 0.474 75 V N 8.529 128.442 119.914 -0.001 0.000 2.398 75 V HA 0.575 4.882 4.120 0.012 -0.180 0.286 75 V C -1.061 175.045 176.094 0.019 0.000 1.026 75 V CA -1.470 60.837 62.300 0.012 0.000 0.868 75 V CB 0.959 32.792 31.823 0.015 0.000 0.982 75 V HN 0.889 9.079 8.190 -0.001 0.000 0.443 76 K N 7.685 128.101 120.400 0.026 0.000 2.443 76 K HA 0.835 5.340 4.320 0.036 -0.164 0.252 76 K C -0.844 175.785 176.600 0.048 0.000 0.933 76 K CA -0.920 55.387 56.287 0.032 0.000 0.792 76 K CB 3.914 36.426 32.500 0.020 0.000 1.185 76 K HN 0.863 9.020 8.250 0.025 0.109 0.425 77 T N 2.873 117.469 114.554 0.069 0.000 2.693 77 T HA 0.440 4.830 4.350 0.067 0.000 0.278 77 T C -0.744 173.982 174.700 0.044 0.000 0.994 77 T CA -2.592 59.563 62.100 0.091 0.000 1.033 77 T CB 2.482 71.472 68.868 0.203 0.000 1.342 77 T HN 0.693 8.976 8.240 0.071 0.000 0.538 78 E N -0.126 120.059 120.200 -0.026 0.000 2.347 78 E HA -0.143 4.141 4.350 -0.110 0.000 0.196 78 E C 0.787 177.237 176.600 -0.249 0.000 1.008 78 E CA 1.371 57.663 56.400 -0.180 0.000 0.852 78 E CB -0.658 28.858 29.700 -0.307 0.000 0.783 78 E HN 0.444 8.809 8.360 0.009 0.000 0.505 79 F N 0.010 119.957 119.950 -0.006 0.000 2.147 79 F HA -0.109 4.413 4.527 -0.008 0.000 0.291 79 F C 0.801 176.595 175.800 -0.011 0.000 1.093 79 F CA 1.652 59.647 58.000 -0.008 0.000 1.263 79 F CB 1.093 40.087 39.000 -0.010 0.000 1.036 79 F HN -0.679 7.679 8.300 0.168 0.042 0.481 80 G N -4.470 104.440 108.800 0.183 0.000 2.510 80 G HA2 0.246 4.242 3.960 0.059 0.000 0.277 80 G HA3 0.246 4.349 3.960 0.083 -0.093 0.277 80 G C -3.484 171.453 174.900 0.062 0.000 1.223 80 G CA 0.115 45.269 45.100 0.089 0.000 0.887 80 G HN -0.610 7.815 8.290 0.225 0.000 0.485 81 E N -1.416 118.805 120.200 0.034 0.000 2.390 81 E HA 0.974 5.551 4.350 0.028 -0.210 0.277 81 E C -2.462 174.142 176.600 0.006 0.000 0.939 81 E CA -1.552 54.860 56.400 0.020 0.000 0.769 81 E CB 4.091 33.798 29.700 0.011 0.000 1.251 81 E HN -0.117 8.259 8.360 0.026 0.000 0.450 82 V N -0.102 119.817 119.914 0.008 0.000 3.077 82 V HA 0.299 4.413 4.120 -0.010 0.000 0.299 82 V C -2.525 173.577 176.094 0.014 0.000 1.276 82 V CA -1.631 60.674 62.300 0.009 0.000 0.993 82 V CB 3.434 35.273 31.823 0.028 0.000 1.076 82 V HN 0.637 8.834 8.190 0.012 0.000 0.434 83 V N 6.022 125.942 119.914 0.009 0.000 2.350 83 V HA 0.727 5.050 4.120 -0.031 -0.221 0.276 83 V C -0.322 175.756 176.094 -0.026 0.000 1.028 83 V CA -1.333 60.953 62.300 -0.024 0.000 0.860 83 V CB -0.466 31.325 31.823 -0.054 0.000 0.990 83 V HN 0.245 8.439 8.190 0.006 0.000 0.453 84 V N 1.047 120.925 119.914 -0.059 0.000 3.126 84 V HA 0.521 4.528 4.120 -0.188 0.000 0.314 84 V C -1.444 174.553 176.094 -0.162 0.000 1.138 84 V CA -3.213 59.020 62.300 -0.112 0.000 1.034 84 V CB 3.582 35.395 31.823 -0.018 0.000 1.075 84 V HN 0.339 8.501 8.190 -0.046 0.000 0.442 85 F N 0.063 120.011 119.950 -0.003 0.000 2.538 85 F HA 0.040 4.578 4.527 0.018 0.000 0.371 85 F C -0.134 175.728 175.800 0.103 0.000 1.087 85 F CA 0.595 58.613 58.000 0.031 0.000 1.250 85 F CB -0.065 38.937 39.000 0.004 0.000 1.110 85 F HN 0.275 8.566 8.300 -0.014 0.000 0.570 86 A N 5.144 128.127 122.820 0.272 0.000 2.354 86 A HA 0.179 4.662 4.320 0.272 0.000 0.281 86 A C -1.348 176.526 177.584 0.483 0.000 1.174 86 A CA -0.316 51.893 52.037 0.286 0.000 0.828 86 A CB 0.441 19.475 19.000 0.056 0.000 1.099 86 A HN 0.563 8.749 8.150 0.233 0.104 0.516 87 K N 2.856 123.558 120.400 0.504 0.000 2.443 87 K HA 0.340 4.829 4.320 0.281 0.000 0.251 87 K C -1.976 174.742 176.600 0.197 0.000 0.972 87 K CA -2.102 54.376 56.287 0.317 0.000 0.833 87 K CB 4.165 36.752 32.500 0.146 0.000 1.317 87 K HN 0.199 8.726 8.250 0.462 0.000 0.441 88 K N 1.609 121.869 120.400 -0.233 0.000 2.143 88 K HA 0.273 4.640 4.320 -0.190 -0.161 0.272 88 K C -0.333 176.197 176.600 -0.117 0.000 1.001 88 K CA -0.846 55.233 56.287 -0.348 0.000 0.915 88 K CB 1.329 33.356 32.500 -0.788 0.000 1.047 88 K HN 0.247 8.318 8.250 -0.298 0.000 0.458 89 G N 3.068 111.846 108.800 -0.036 0.000 2.694 89 G HA2 0.371 4.315 3.960 -0.028 0.000 0.290 89 G HA3 0.371 4.368 3.960 0.060 0.000 0.290 89 G C -1.941 172.951 174.900 -0.013 0.000 1.386 89 G CA -0.760 44.340 45.100 -0.000 0.000 0.872 89 G HN 0.333 8.505 8.290 -0.017 0.108 0.475 90 D N -0.926 119.460 120.400 -0.024 0.000 2.352 90 D HA 0.046 4.671 4.640 -0.024 0.000 0.236 90 D C 0.229 176.529 176.300 -0.000 0.000 1.148 90 D CA 0.430 54.416 54.000 -0.023 0.000 0.844 90 D CB 0.308 41.084 40.800 -0.040 0.000 0.933 90 D HN 0.304 8.653 8.370 -0.034 0.000 0.507 91 V N -3.640 116.291 119.914 0.029 0.000 2.924 91 V HA 0.080 4.229 4.120 0.049 0.000 0.305 91 V C -1.549 174.579 176.094 0.057 0.000 1.073 91 V CA -3.249 59.086 62.300 0.058 0.000 1.098 91 V CB -0.175 31.713 31.823 0.109 0.000 1.000 91 V HN -0.736 7.364 8.190 0.037 0.112 0.484 92 P HA 0.020 4.460 4.420 0.034 0.000 0.271 92 P C -1.340 175.996 177.300 0.060 0.000 1.233 92 P CA -0.477 62.651 63.100 0.047 0.000 0.789 92 P CB 1.085 32.808 31.700 0.038 0.000 0.951 93 K N -0.401 120.030 120.400 0.052 0.000 2.414 93 K HA -0.424 4.076 4.320 0.073 -0.137 0.272 93 K C 1.336 177.973 176.600 0.062 0.000 0.993 93 K CA 1.148 57.471 56.287 0.061 0.000 0.964 93 K CB 0.258 32.789 32.500 0.051 0.000 0.925 93 K HN -0.163 8.111 8.250 0.040 0.000 0.487 94 G N 3.830 112.672 108.800 0.070 0.000 2.221 94 G HA2 -0.471 3.593 3.960 0.069 0.000 0.265 94 G HA3 -0.471 3.524 3.960 0.058 0.000 0.265 94 G C -1.580 173.364 174.900 0.074 0.000 1.041 94 G CA 0.419 45.559 45.100 0.067 0.000 0.807 94 G HN 0.427 9.277 8.290 0.077 -0.514 0.502 95 M N -1.164 118.488 119.600 0.087 0.000 2.365 95 M HA 0.417 5.077 4.480 0.091 -0.126 0.288 95 M C -2.811 173.559 176.300 0.117 0.000 1.152 95 M CA -0.130 55.229 55.300 0.098 0.000 0.948 95 M CB 3.284 35.945 32.600 0.102 0.000 1.729 95 M HN -0.813 7.517 8.290 0.092 0.015 0.487 96 I N -1.978 118.663 120.570 0.120 0.000 2.647 96 I HA 0.892 5.324 4.170 0.168 -0.160 0.295 96 I C -2.874 173.335 176.117 0.154 0.000 1.078 96 I CA -2.304 59.081 61.300 0.140 0.000 1.048 96 I CB 4.219 42.286 38.000 0.111 0.000 1.239 96 I HN 0.542 8.694 8.210 0.103 0.119 0.421 97 F N 5.154 125.123 119.950 0.031 0.000 2.415 97 F HA 0.409 4.929 4.527 -0.012 0.000 0.348 97 F C -2.620 173.134 175.800 -0.077 0.000 1.119 97 F CA -0.889 57.105 58.000 -0.010 0.000 1.069 97 F CB 2.611 41.614 39.000 0.005 0.000 1.124 97 F HN 0.028 8.506 8.300 0.296 0.000 0.472 98 I N 7.134 127.199 120.570 -0.842 0.000 2.465 98 I HA 0.621 4.521 4.170 -0.669 -0.132 0.291 98 I C -2.188 173.309 176.117 -1.033 0.000 1.014 98 I CA -3.834 57.008 61.300 -0.763 0.000 1.093 98 I CB 3.461 41.226 38.000 -0.392 0.000 1.267 98 I HN 0.135 7.727 8.210 -0.847 0.111 0.431 99 P HA -0.015 4.321 4.420 -0.417 -0.167 0.264 99 P C -0.984 176.132 177.300 -0.307 0.000 1.193 99 P CA -0.404 62.422 63.100 -0.456 0.000 0.763 99 P CB 0.189 31.711 31.700 -0.297 0.000 0.810 100 M N 4.896 124.360 119.600 -0.226 0.000 2.611 100 M HA -0.303 4.081 4.480 -0.160 0.000 0.361 100 M C -0.738 175.523 176.300 -0.064 0.000 1.761 100 M CA 0.620 55.836 55.300 -0.140 0.000 1.145 100 M CB -1.351 31.189 32.600 -0.100 0.000 2.121 100 M HN 0.197 8.237 8.290 -0.208 0.126 0.465 101 G N 4.468 113.262 108.800 -0.010 0.000 2.619 101 G HA2 0.439 4.483 3.960 0.140 0.000 0.305 101 G HA3 0.439 4.508 3.960 0.182 0.000 0.305 101 G C -2.304 172.685 174.900 0.149 0.000 1.330 101 G CA -0.089 45.086 45.100 0.124 0.000 0.789 101 G HN -0.709 7.556 8.290 -0.041 0.000 0.487 102 P HA -0.184 4.243 4.420 0.013 0.000 0.216 102 P C 0.694 177.987 177.300 -0.012 0.000 1.150 102 P CA 2.021 65.153 63.100 0.053 0.000 0.837 102 P CB 0.306 31.995 31.700 -0.019 0.000 0.786 103 Y N -2.040 118.266 120.300 0.010 0.000 2.114 103 Y HA -0.422 4.120 4.550 -0.014 0.000 0.284 103 Y C 2.632 178.499 175.900 -0.055 0.000 1.143 103 Y CA 3.672 61.760 58.100 -0.021 0.000 1.135 103 Y CB -1.403 37.041 38.460 -0.025 0.000 0.980 103 Y HN -0.212 8.386 8.280 0.552 0.013 0.499 104 A N -1.681 121.193 122.820 0.089 0.000 1.902 104 A HA -0.446 3.851 4.320 -0.039 0.000 0.217 104 A C 1.291 178.839 177.584 -0.059 0.000 1.181 104 A CA 2.714 54.731 52.037 -0.032 0.000 0.623 104 A CB -0.817 18.121 19.000 -0.104 0.000 0.818 104 A HN 0.246 8.476 8.150 0.134 0.000 0.443 105 N N -2.504 116.168 118.700 -0.046 0.000 2.258 105 N HA -0.317 4.354 4.740 -0.114 0.000 0.187 105 N C 1.471 176.938 175.510 -0.072 0.000 1.012 105 N CA 2.832 55.837 53.050 -0.075 0.000 0.870 105 N CB 0.055 38.514 38.487 -0.046 0.000 0.977 105 N HN 0.097 8.299 8.380 -0.009 0.172 0.434 106 M N -3.368 116.205 119.600 -0.045 0.000 2.229 106 M HA -0.237 4.232 4.480 -0.018 0.000 0.264 106 M C 0.936 177.245 176.300 0.015 0.000 1.063 106 M CA 1.508 56.796 55.300 -0.021 0.000 1.114 106 M CB 0.276 32.861 32.600 -0.025 0.000 1.387 106 M HN -0.642 7.472 8.290 -0.036 0.154 0.420 107 V N -8.925 110.984 119.914 -0.009 0.000 3.604 107 V HA 0.384 4.583 4.120 0.132 0.000 0.277 107 V C 0.247 176.310 176.094 -0.052 0.000 1.399 107 V CA -0.383 61.942 62.300 0.042 0.000 1.034 107 V CB 1.846 33.691 31.823 0.038 0.000 0.824 107 V HN -0.155 7.854 8.190 -0.041 0.156 0.439 108 I N -2.317 118.108 120.570 -0.241 0.000 3.501 108 I HA 0.209 4.132 4.170 -0.411 0.000 0.297 108 I C -1.408 174.131 176.117 -0.963 0.000 1.199 108 I CA -2.324 58.699 61.300 -0.461 0.000 0.987 108 I CB 2.072 39.907 38.000 -0.274 0.000 1.365 108 I HN -0.159 7.942 8.210 -0.181 0.000 0.574 109 D N -0.676 119.187 120.400 -0.895 0.000 2.317 109 D HA 0.261 4.313 4.640 -0.980 0.000 0.234 109 D C -0.559 175.548 176.300 -0.322 0.000 1.112 109 D CA -2.686 50.865 54.000 -0.749 0.000 0.840 109 D CB 1.105 41.632 40.800 -0.454 0.000 1.078 109 D HN 0.019 8.027 8.370 -0.603 0.000 0.486 110 P HA 0.145 4.494 4.420 -0.118 0.000 0.249 110 P C -0.853 176.404 177.300 -0.071 0.000 1.229 110 P CA 0.012 63.040 63.100 -0.120 0.000 0.788 110 P CB 0.373 32.020 31.700 -0.088 0.000 1.072 111 S N -2.708 112.955 115.700 -0.062 0.000 2.470 111 S HA -0.077 4.382 4.470 -0.018 0.000 0.222 111 S C 0.869 175.455 174.600 -0.024 0.000 1.024 111 S CA 0.656 58.842 58.200 -0.024 0.000 0.931 111 S CB 0.497 63.700 63.200 0.006 0.000 0.791 111 S HN -0.546 7.799 8.310 -0.089 -0.089 0.513 112 T N 2.822 117.353 114.554 -0.038 0.000 2.619 112 T HA -0.110 4.232 4.350 -0.015 0.000 0.330 112 T C 0.966 175.647 174.700 -0.031 0.000 1.037 112 T CA 1.316 63.397 62.100 -0.030 0.000 1.005 112 T CB 1.213 70.056 68.868 -0.042 0.000 1.084 112 T HN -0.484 7.943 8.240 -0.060 -0.223 0.521 113 D N -0.678 119.705 120.400 -0.028 0.000 2.218 113 D HA -0.212 4.416 4.640 -0.020 0.000 0.204 113 D C 0.939 177.219 176.300 -0.033 0.000 0.976 113 D CA 2.000 55.985 54.000 -0.026 0.000 0.853 113 D CB 0.021 40.806 40.800 -0.024 0.000 0.939 113 D HN 0.141 8.495 8.370 -0.026 0.000 0.481 114 G N -2.057 106.716 108.800 -0.045 0.000 2.296 114 G HA2 -0.451 3.471 3.960 -0.063 0.000 0.282 114 G HA3 -0.451 3.481 3.960 -0.047 0.000 0.282 114 G C -1.271 173.604 174.900 -0.042 0.000 1.014 114 G CA 0.598 45.668 45.100 -0.050 0.000 0.812 114 G HN 0.192 8.416 8.290 -0.050 0.036 0.508 115 T N 0.082 114.612 114.554 -0.041 0.000 2.879 115 T HA 0.129 4.460 4.350 -0.031 0.000 0.290 115 T C -0.959 173.714 174.700 -0.046 0.000 0.993 115 T CA -0.135 61.943 62.100 -0.035 0.000 0.975 115 T CB 1.222 70.074 68.868 -0.027 0.000 0.981 115 T HN -0.284 7.900 8.240 -0.045 0.029 0.439 116 G N 4.325 113.100 108.800 -0.042 0.000 2.386 116 G HA2 -0.059 3.865 3.960 -0.059 0.000 0.302 116 G HA3 -0.059 3.848 3.960 -0.088 0.000 0.302 116 G C -2.311 172.567 174.900 -0.036 0.000 1.629 116 G CA -0.099 44.965 45.100 -0.059 0.000 0.917 116 G HN -0.035 8.237 8.290 -0.030 0.000 0.676 117 M N 1.095 120.668 119.600 -0.045 0.000 2.250 117 M HA 0.426 4.905 4.480 -0.002 0.000 0.344 117 M C -1.284 175.003 176.300 -0.022 0.000 1.150 117 M CA -3.801 51.486 55.300 -0.023 0.000 1.147 117 M CB -0.287 32.299 32.600 -0.024 0.000 1.498 117 M HN -0.063 8.190 8.290 -0.061 0.000 0.461 118 P HA 0.100 4.596 4.420 0.126 0.000 0.266 118 P C -1.593 175.643 177.300 -0.106 0.000 1.419 118 P CA 0.215 63.285 63.100 -0.050 0.000 1.112 118 P CB -0.727 30.825 31.700 -0.248 0.000 1.438 119 Q N 0.813 120.600 119.800 -0.021 0.000 2.534 119 Q HA 0.201 4.568 4.340 0.046 0.000 0.207 119 Q C -0.312 175.848 176.000 0.267 0.000 0.735 119 Q CA 0.675 56.541 55.803 0.105 0.000 0.904 119 Q CB 2.595 31.468 28.738 0.225 0.000 1.294 119 Q HN 0.156 8.406 8.270 -0.034 0.000 0.553 120 F N -4.825 115.155 119.950 0.050 0.000 3.630 120 F HA 0.265 4.845 4.527 0.089 0.000 0.329 120 F C -1.693 174.154 175.800 0.078 0.000 1.149 120 F CA -1.009 57.032 58.000 0.068 0.000 0.876 120 F CB 1.302 40.326 39.000 0.040 0.000 1.619 120 F HN -0.628 7.539 8.300 -0.223 0.000 0.515 121 K N 2.588 123.089 120.400 0.168 0.000 6.320 121 K HA -0.301 4.119 4.320 0.167 0.000 0.744 121 K C -1.970 174.636 176.600 0.010 0.000 1.766 121 K CA 0.603 56.899 56.287 0.015 0.000 1.669 121 K CB -1.128 31.186 32.500 -0.310 0.000 2.014 121 K HN 0.396 8.957 8.250 0.518 0.000 0.322 122 G N -0.687 108.147 108.800 0.057 0.000 2.700 122 G HA2 0.661 4.611 3.960 -0.016 0.000 0.293 122 G HA3 0.661 4.709 3.960 0.030 -0.070 0.293 122 G C -2.053 172.867 174.900 0.033 0.000 1.406 122 G CA -0.231 44.883 45.100 0.022 0.000 0.790 122 G HN -0.028 8.613 8.290 0.096 -0.293 0.491 123 V N 1.100 121.022 119.914 0.012 0.000 2.432 123 V HA -0.065 4.101 4.120 0.078 0.000 0.271 123 V C 0.013 176.155 176.094 0.080 0.000 1.046 123 V CA -0.180 62.152 62.300 0.052 0.000 0.945 123 V CB 0.784 32.616 31.823 0.015 0.000 0.992 123 V HN 0.325 8.502 8.190 -0.022 0.000 0.471 124 K N 6.838 127.298 120.400 0.100 0.000 2.414 124 K HA -0.210 4.155 4.320 0.075 0.000 0.272 124 K C 0.018 176.673 176.600 0.091 0.000 0.993 124 K CA 0.752 57.090 56.287 0.086 0.000 0.964 124 K CB 0.369 32.914 32.500 0.076 0.000 0.925 124 K HN 0.460 8.775 8.250 0.109 0.000 0.487 125 G N -0.112 108.730 108.800 0.070 0.000 2.450 125 G HA2 0.484 4.480 3.960 0.061 0.000 0.273 125 G HA3 0.484 4.486 3.960 0.071 0.000 0.273 125 G C -2.421 172.509 174.900 0.049 0.000 1.221 125 G CA 0.656 45.794 45.100 0.063 0.000 0.900 125 G HN 0.336 8.664 8.290 0.063 0.000 0.483 126 T N -1.367 113.213 114.554 0.043 0.000 2.864 126 T HA 0.811 5.408 4.350 0.039 -0.223 0.299 126 T C -1.992 172.724 174.700 0.028 0.000 1.166 126 T CA -1.964 60.157 62.100 0.035 0.000 1.007 126 T CB 3.967 72.852 68.868 0.029 0.000 1.219 126 T HN 0.615 8.784 8.240 0.044 0.096 0.506 127 V N 0.968 120.896 119.914 0.023 0.000 2.971 127 V HA 0.977 5.327 4.120 0.004 -0.228 0.309 127 V C -2.897 173.189 176.094 -0.013 0.000 1.130 127 V CA -2.754 59.551 62.300 0.008 0.000 0.964 127 V CB 3.298 35.132 31.823 0.019 0.000 1.029 127 V HN 0.783 8.990 8.190 0.028 0.000 0.427 128 E N 3.890 124.066 120.200 -0.040 0.000 2.412 128 E HA 0.405 4.702 4.350 -0.088 0.000 0.279 128 E C -2.541 173.991 176.600 -0.114 0.000 0.984 128 E CA -1.960 54.394 56.400 -0.077 0.000 0.788 128 E CB 3.925 33.589 29.700 -0.059 0.000 1.277 128 E HN 0.346 8.684 8.360 -0.037 0.000 0.455 129 K N 4.099 124.398 120.400 -0.168 0.000 2.383 129 K HA 0.010 4.212 4.320 -0.197 0.000 0.286 129 K C -0.280 176.221 176.600 -0.165 0.000 1.051 129 K CA 0.349 56.515 56.287 -0.202 0.000 0.974 129 K CB -0.355 31.978 32.500 -0.278 0.000 0.968 129 K HN 0.239 8.376 8.250 -0.189 0.000 0.475 130 T N 4.849 119.319 114.554 -0.141 0.000 2.907 130 T HA 0.232 4.529 4.350 -0.090 0.000 0.292 130 T C -1.088 173.552 174.700 -0.100 0.000 1.043 130 T CA -1.264 60.776 62.100 -0.100 0.000 1.003 130 T CB 2.605 71.433 68.868 -0.066 0.000 1.084 130 T HN -0.359 7.794 8.240 -0.145 0.000 0.483 131 D N 2.649 123.013 120.400 -0.060 0.000 2.347 131 D HA -0.006 4.597 4.640 -0.062 0.000 0.213 131 D C 0.378 176.664 176.300 -0.024 0.000 0.985 131 D CA 0.551 54.529 54.000 -0.036 0.000 0.879 131 D CB 0.506 41.318 40.800 0.020 0.000 0.919 131 D HN 0.338 8.686 8.370 -0.036 0.000 0.526 132 E N 0.079 120.261 120.200 -0.030 0.000 2.447 132 E HA -0.186 4.158 4.350 -0.010 0.000 0.259 132 E C -0.877 175.700 176.600 -0.038 0.000 1.196 132 E CA 0.627 57.012 56.400 -0.026 0.000 0.995 132 E CB 0.780 30.463 29.700 -0.028 0.000 0.974 132 E HN -0.475 7.804 8.360 -0.036 0.060 0.465 133 K N 0.584 120.967 120.400 -0.028 0.000 2.174 133 K HA -0.006 4.288 4.320 -0.043 0.000 0.275 133 K C -1.153 175.403 176.600 -0.073 0.000 1.015 133 K CA -0.873 55.393 56.287 -0.035 0.000 0.933 133 K CB 0.245 32.749 32.500 0.007 0.000 1.025 133 K HN 0.167 8.409 8.250 -0.015 0.000 0.463 134 V N 1.962 121.778 119.914 -0.164 0.000 2.540 134 V HA -0.280 3.887 4.120 -0.190 -0.161 0.297 134 V C 0.621 176.716 176.094 0.002 0.000 1.024 134 V CA 0.887 63.057 62.300 -0.217 0.000 1.105 134 V CB 0.282 31.685 31.823 -0.701 0.000 0.938 134 V HN 0.301 8.370 8.190 -0.202 0.000 0.482 135 L N 8.961 130.219 121.223 0.058 0.000 2.638 135 L HA -0.186 4.355 4.340 0.042 -0.176 0.273 135 L C 0.000 176.987 176.870 0.194 0.000 1.147 135 L CA 0.054 54.932 54.840 0.064 0.000 0.941 135 L CB -0.694 41.332 42.059 -0.055 0.000 1.251 135 L HN -0.443 7.811 8.230 0.040 0.000 0.479 136 S N 3.358 119.195 115.700 0.227 0.000 2.563 136 S HA -0.160 4.779 4.470 0.781 0.000 0.284 136 S C 1.467 176.193 174.600 0.209 0.000 1.331 136 S CA 0.781 59.202 58.200 0.368 0.000 1.047 136 S CB 0.625 63.931 63.200 0.177 0.000 0.859 136 S HN -0.524 8.035 8.310 0.153 -0.158 0.514 137 V N 4.738 124.855 119.914 0.339 0.000 2.278 137 V HA -0.564 3.557 4.120 0.002 0.000 0.251 137 V C 1.612 177.688 176.094 -0.031 0.000 1.062 137 V CA 5.125 67.506 62.300 0.136 0.000 1.038 137 V CB -0.292 31.661 31.823 0.217 0.000 0.646 137 V HN 0.510 9.057 8.190 0.595 0.000 0.447 138 K N -0.753 119.637 120.400 -0.017 0.000 2.062 138 K HA -0.366 3.915 4.320 -0.065 0.000 0.205 138 K C 1.424 177.995 176.600 -0.048 0.000 1.051 138 K CA 2.956 59.215 56.287 -0.047 0.000 0.941 138 K CB -0.939 31.535 32.500 -0.043 0.000 0.719 138 K HN 0.120 8.376 8.250 0.010 0.000 0.440 139 E N 0.444 120.626 120.200 -0.029 0.000 2.118 139 E HA -0.269 4.258 4.350 -0.028 -0.194 0.195 139 E C 2.424 178.988 176.600 -0.060 0.000 0.992 139 E CA 2.742 59.124 56.400 -0.030 0.000 0.804 139 E CB -0.477 29.222 29.700 -0.002 0.000 0.741 139 E HN -0.218 8.065 8.360 -0.006 0.074 0.458 140 L N -0.534 120.626 121.223 -0.103 0.000 2.042 140 L HA -0.378 3.878 4.340 -0.141 0.000 0.210 140 L C 1.639 178.437 176.870 -0.119 0.000 1.076 140 L CA 3.302 58.046 54.840 -0.160 0.000 0.749 140 L CB 0.019 41.883 42.059 -0.324 0.000 0.893 140 L HN 0.280 8.445 8.230 -0.099 0.006 0.432 141 L N -2.636 118.525 121.223 -0.105 0.000 2.046 141 L HA -0.525 3.765 4.340 -0.082 0.000 0.208 141 L C 2.189 179.024 176.870 -0.058 0.000 1.077 141 L CA 3.154 57.946 54.840 -0.079 0.000 0.747 141 L CB -0.759 41.256 42.059 -0.074 0.000 0.896 141 L HN -0.707 7.364 8.230 -0.109 0.094 0.432 142 E N -1.969 118.200 120.200 -0.051 0.000 2.150 142 E HA -0.388 3.794 4.350 -0.034 0.148 0.193 142 E C 1.961 178.540 176.600 -0.035 0.000 0.985 142 E CA 2.548 58.925 56.400 -0.038 0.000 0.814 142 E CB -0.315 29.366 29.700 -0.031 0.000 0.752 142 E HN -0.061 8.196 8.360 -0.055 0.070 0.466 143 A N -1.804 120.990 122.820 -0.043 0.000 1.898 143 A HA -0.134 4.168 4.320 -0.030 0.000 0.216 143 A C 2.100 179.663 177.584 -0.035 0.000 1.181 143 A CA 2.397 54.411 52.037 -0.038 0.000 0.620 143 A CB 0.021 18.993 19.000 -0.047 0.000 0.819 143 A HN -0.144 7.861 8.150 -0.053 0.113 0.442 144 I N -7.592 112.953 120.570 -0.042 0.000 3.291 144 I HA -0.155 3.999 4.170 -0.026 0.000 0.279 144 I C 0.631 176.733 176.117 -0.024 0.000 1.294 144 I CA 0.530 61.810 61.300 -0.033 0.000 1.428 144 I CB -0.357 37.619 38.000 -0.040 0.000 1.070 144 I HN -0.460 7.718 8.210 -0.054 0.000 0.478 145 G N -1.507 107.278 108.800 -0.025 0.000 2.551 145 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.186 145 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.186 145 G C -0.534 174.354 174.900 -0.021 0.000 1.002 145 G CA -0.272 44.817 45.100 -0.020 0.000 0.723 145 G HN -0.685 7.419 8.290 -0.030 0.169 0.481 146 S N 0.000 115.684 115.700 -0.027 0.000 2.498 146 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 146 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 146 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 146 S HN 0.000 8.291 8.310 -0.032 0.000 0.517