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 1ls4_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDAAGHVNI AEAVQQLNHT IVNAAHELHE TLGLPTPDEA LNLLTEQANA DATA SEQUENCE FKTKIAEVTT SLKQEAEKHQ GSVAEQLNAF ARNLNNSIHD AATSLNLQDQ DATA SEQUENCE LNSLQSALTN VGHQWQDIAT KTQASAQEAW APVQSALQEA AEKTKEAAAN DATA SEQUENCE LQNSIQSAVQ KPAN 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 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 1 R C 0.000 176.277 176.300 -0.038 0.000 0.893 1 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 1 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 2 P HA 0.156 4.549 4.420 -0.045 0.000 0.260 2 P C -1.346 175.907 177.300 -0.078 0.000 1.651 2 P CA -0.269 62.800 63.100 -0.053 0.000 1.139 2 P CB -0.351 31.322 31.700 -0.046 0.000 1.756 3 D N -0.127 120.227 120.400 -0.077 0.000 2.870 3 D HA -0.496 4.095 4.640 -0.081 0.000 0.228 3 D C -1.372 174.837 176.300 -0.150 0.000 1.147 3 D CA 1.247 55.187 54.000 -0.100 0.000 0.757 3 D CB -1.001 39.734 40.800 -0.109 0.000 1.091 3 D HN -0.164 8.170 8.370 -0.060 0.000 0.429 4 A N -6.057 116.687 122.820 -0.127 0.000 2.237 4 A HA -0.313 3.954 4.320 -0.088 0.000 0.281 4 A C 0.480 177.875 177.584 -0.315 0.000 1.414 4 A CA 0.476 52.417 52.037 -0.160 0.000 0.733 4 A CB -0.962 17.956 19.000 -0.136 0.000 1.168 4 A HN -0.425 7.648 8.150 -0.088 0.024 0.347 5 A N -0.756 121.952 122.820 -0.185 0.000 1.344 5 A HA -0.339 3.938 4.320 -0.071 0.000 0.222 5 A C 0.707 178.176 177.584 -0.192 0.000 0.391 5 A CA 2.163 54.103 52.037 -0.162 0.000 1.096 5 A CB -1.015 17.907 19.000 -0.130 0.000 1.468 5 A HN 0.308 8.391 8.150 -0.111 0.000 0.722 6 G N -2.122 106.464 108.800 -0.356 0.000 3.609 6 G HA2 -0.120 3.736 3.960 -0.173 0.000 0.219 6 G HA3 -0.120 3.775 3.960 -0.108 0.000 0.219 6 G C -0.426 174.357 174.900 -0.195 0.000 0.951 6 G CA 0.393 45.371 45.100 -0.203 0.000 0.867 6 G HN 0.296 8.112 8.290 -0.688 0.062 0.478 7 H N -0.292 118.783 119.070 0.008 0.000 2.457 7 H HA -0.205 4.378 4.556 0.045 0.000 0.294 7 H C 0.575 175.907 175.328 0.006 0.000 1.064 7 H CA 1.062 57.125 56.048 0.025 0.000 1.330 7 H CB 0.073 29.856 29.762 0.034 0.000 1.395 7 H HN -0.123 7.803 8.280 -0.590 0.000 0.541 8 V N 1.017 120.809 119.914 -0.204 0.000 2.479 8 V HA -0.346 3.856 4.120 0.137 0.000 0.281 8 V C -1.495 174.560 176.094 -0.065 0.000 1.031 8 V CA 1.407 63.696 62.300 -0.019 0.000 1.038 8 V CB -0.194 31.575 31.823 -0.091 0.000 0.981 8 V HN -0.893 6.784 8.190 -0.812 0.025 0.478 9 N N 4.350 123.028 118.700 -0.038 0.000 2.143 9 N HA 0.013 4.698 4.740 -0.093 0.000 0.294 9 N C 0.525 175.995 175.510 -0.066 0.000 0.929 9 N CA 1.139 54.135 53.050 -0.091 0.000 0.723 9 N CB 1.871 40.252 38.487 -0.177 0.000 1.981 9 N HN -0.023 8.362 8.380 0.007 0.000 0.854 10 I N 1.139 121.685 120.570 -0.038 0.000 2.277 10 I HA -0.283 3.865 4.170 -0.035 0.000 0.243 10 I C 0.797 176.916 176.117 0.004 0.000 1.094 10 I CA 3.368 64.654 61.300 -0.023 0.000 1.393 10 I CB -0.268 37.722 38.000 -0.017 0.000 1.078 10 I HN 0.256 8.454 8.210 -0.019 0.000 0.417 11 A N -0.699 122.130 122.820 0.015 0.000 1.933 11 A HA -0.455 3.890 4.320 0.042 0.000 0.218 11 A C 1.609 179.210 177.584 0.028 0.000 1.175 11 A CA 3.815 55.870 52.037 0.030 0.000 0.628 11 A CB -1.049 17.971 19.000 0.033 0.000 0.814 11 A HN 0.318 8.479 8.150 0.018 0.000 0.444 12 E N -1.419 118.787 120.200 0.010 0.000 2.112 12 E HA -0.224 4.133 4.350 0.011 0.000 0.190 12 E C 1.453 178.056 176.600 0.006 0.000 0.979 12 E CA 1.926 58.328 56.400 0.002 0.000 0.814 12 E CB -0.345 29.343 29.700 -0.021 0.000 0.762 12 E HN -0.227 8.125 8.360 0.002 0.009 0.460 13 A N -0.439 122.380 122.820 -0.002 0.000 1.855 13 A HA -0.167 4.150 4.320 -0.005 0.000 0.215 13 A C 2.418 180.029 177.584 0.045 0.000 1.191 13 A CA 2.829 54.869 52.037 0.004 0.000 0.613 13 A CB -0.512 18.477 19.000 -0.018 0.000 0.829 13 A HN 0.155 8.094 8.150 -0.013 0.204 0.442 14 V N -0.331 119.628 119.914 0.074 0.000 2.490 14 V HA -0.519 3.699 4.120 0.164 0.000 0.250 14 V C 1.431 177.595 176.094 0.116 0.000 1.061 14 V CA 3.681 66.066 62.300 0.143 0.000 1.064 14 V CB 0.127 32.080 31.823 0.216 0.000 0.670 14 V HN 0.620 8.722 8.190 0.055 0.121 0.461 15 Q N -0.709 119.139 119.800 0.081 0.000 2.197 15 Q HA -0.458 3.926 4.340 0.073 0.000 0.207 15 Q C 2.046 178.095 176.000 0.081 0.000 0.984 15 Q CA 3.274 59.120 55.803 0.071 0.000 0.869 15 Q CB -0.463 28.304 28.738 0.048 0.000 0.906 15 Q HN -0.417 7.785 8.270 0.066 0.108 0.426 16 Q N -1.777 118.064 119.800 0.068 0.000 2.170 16 Q HA -0.292 4.082 4.340 0.057 0.000 0.203 16 Q C 2.726 178.780 176.000 0.089 0.000 0.976 16 Q CA 2.752 58.591 55.803 0.061 0.000 0.858 16 Q CB -0.056 28.701 28.738 0.031 0.000 0.907 16 Q HN -0.540 7.632 8.270 0.058 0.133 0.433 17 L N -0.869 120.412 121.223 0.096 0.000 2.179 17 L HA -0.185 4.213 4.340 0.097 0.000 0.208 17 L C 1.155 178.086 176.870 0.100 0.000 1.096 17 L CA 2.114 57.015 54.840 0.101 0.000 0.779 17 L CB 0.053 42.177 42.059 0.108 0.000 0.922 17 L HN 0.092 8.248 8.230 0.098 0.132 0.443 18 N N -1.069 117.688 118.700 0.096 0.000 2.149 18 N HA -0.388 4.379 4.740 0.046 0.000 0.188 18 N C 1.544 177.097 175.510 0.071 0.000 1.019 18 N CA 3.383 56.473 53.050 0.067 0.000 0.857 18 N CB -0.656 37.865 38.487 0.056 0.000 0.997 18 N HN -0.533 7.787 8.380 0.100 0.120 0.426 19 H N -0.133 118.948 119.070 0.018 0.000 2.421 19 H HA -0.161 4.400 4.556 0.008 0.000 0.298 19 H C 2.132 177.466 175.328 0.011 0.000 1.087 19 H CA 3.771 59.825 56.048 0.011 0.000 1.330 19 H CB 0.272 30.040 29.762 0.009 0.000 1.388 19 H HN -0.576 7.814 8.280 0.201 0.011 0.526 20 T N 1.335 116.012 114.554 0.204 0.000 2.706 20 T HA -0.304 4.165 4.350 0.198 0.000 0.255 20 T C 1.658 176.389 174.700 0.053 0.000 1.048 20 T CA 4.683 66.871 62.100 0.145 0.000 1.153 20 T CB 0.335 69.274 68.868 0.118 0.000 0.865 20 T HN -0.600 7.613 8.240 0.184 0.137 0.414 21 I N -0.594 119.992 120.570 0.027 0.000 2.208 21 I HA -0.419 3.706 4.170 -0.074 0.000 0.245 21 I C 1.519 177.602 176.117 -0.057 0.000 1.097 21 I CA 3.563 64.837 61.300 -0.042 0.000 1.363 21 I CB -0.920 37.050 38.000 -0.051 0.000 1.051 21 I HN -0.406 7.836 8.210 0.053 0.000 0.413 22 V N -3.685 116.200 119.914 -0.047 0.000 2.490 22 V HA -0.492 3.607 4.120 -0.036 0.000 0.250 22 V C 1.417 177.484 176.094 -0.046 0.000 1.061 22 V CA 3.815 66.082 62.300 -0.054 0.000 1.064 22 V CB -0.563 31.208 31.823 -0.086 0.000 0.670 22 V HN 0.089 8.259 8.190 -0.034 0.000 0.461 23 N N 0.880 119.540 118.700 -0.067 0.000 2.080 23 N HA -0.336 4.367 4.740 -0.062 0.000 0.189 23 N C 1.644 177.157 175.510 0.004 0.000 1.036 23 N CA 3.224 56.250 53.050 -0.040 0.000 0.846 23 N CB -0.183 38.298 38.487 -0.010 0.000 1.015 23 N HN -0.620 7.593 8.380 -0.067 0.126 0.423 24 A N -0.569 122.242 122.820 -0.014 0.000 1.933 24 A HA -0.310 4.003 4.320 -0.012 0.000 0.218 24 A C 1.476 179.027 177.584 -0.055 0.000 1.175 24 A CA 2.998 55.016 52.037 -0.033 0.000 0.628 24 A CB -0.540 18.421 19.000 -0.065 0.000 0.814 24 A HN -0.321 7.819 8.150 -0.016 0.000 0.444 25 A N -1.919 120.859 122.820 -0.070 0.000 1.908 25 A HA -0.427 3.801 4.320 -0.153 0.000 0.218 25 A C 1.390 178.946 177.584 -0.046 0.000 1.181 25 A CA 3.209 55.189 52.037 -0.095 0.000 0.627 25 A CB -0.700 18.250 19.000 -0.083 0.000 0.818 25 A HN 0.241 8.341 8.150 -0.069 0.008 0.445 26 H N -1.398 117.640 119.070 -0.052 0.000 2.436 26 H HA -0.216 4.369 4.556 0.049 0.000 0.294 26 H C 2.398 177.727 175.328 0.002 0.000 1.048 26 H CA 2.984 59.031 56.048 -0.001 0.000 1.353 26 H CB 0.537 30.292 29.762 -0.011 0.000 1.414 26 H HN -0.568 7.781 8.280 0.114 0.000 0.536 27 E N -0.526 119.767 120.200 0.155 0.000 2.150 27 E HA -0.294 4.144 4.350 0.146 0.000 0.193 27 E C 2.104 178.722 176.600 0.030 0.000 0.985 27 E CA 2.799 59.257 56.400 0.096 0.000 0.814 27 E CB -0.166 29.560 29.700 0.043 0.000 0.752 27 E HN -0.183 8.136 8.360 0.112 0.108 0.466 28 L N -1.282 119.913 121.223 -0.047 0.000 2.042 28 L HA -0.471 3.819 4.340 -0.083 0.000 0.210 28 L C 1.960 178.762 176.870 -0.112 0.000 1.076 28 L CA 4.419 59.185 54.840 -0.123 0.000 0.749 28 L CB -0.220 41.698 42.059 -0.235 0.000 0.893 28 L HN 0.130 8.308 8.230 -0.055 0.019 0.432 29 H N -2.757 116.276 119.070 -0.062 0.000 2.428 29 H HA -0.288 4.230 4.556 -0.064 0.000 0.296 29 H C 2.346 177.655 175.328 -0.031 0.000 1.062 29 H CA 3.015 59.019 56.048 -0.074 0.000 1.350 29 H CB 0.044 29.713 29.762 -0.154 0.000 1.403 29 H HN -0.532 7.678 8.280 -0.110 0.004 0.533 30 E N -1.110 119.169 120.200 0.132 0.000 2.152 30 E HA -0.275 4.135 4.350 0.099 0.000 0.192 30 E C 2.049 178.686 176.600 0.062 0.000 0.983 30 E CA 2.465 58.928 56.400 0.104 0.000 0.818 30 E CB 0.096 29.872 29.700 0.127 0.000 0.758 30 E HN -0.739 7.581 8.360 0.130 0.118 0.467 31 T N 0.471 115.051 114.554 0.044 0.000 2.942 31 T HA -0.193 4.172 4.350 0.025 0.000 0.265 31 T C 1.992 176.705 174.700 0.022 0.000 1.062 31 T CA 2.784 64.898 62.100 0.024 0.000 1.139 31 T CB -0.067 68.806 68.868 0.008 0.000 0.883 31 T HN 0.060 8.325 8.240 0.042 0.000 0.468 32 L N 0.983 122.223 121.223 0.029 0.000 2.081 32 L HA -0.251 4.099 4.340 0.016 0.000 0.212 32 L C 0.797 177.685 176.870 0.029 0.000 1.080 32 L CA 3.327 58.187 54.840 0.032 0.000 0.754 32 L CB -0.788 41.313 42.059 0.070 0.000 0.893 32 L HN -0.467 7.676 8.230 0.036 0.108 0.433 33 G N -4.786 104.034 108.800 0.033 0.000 2.430 33 G HA2 -0.251 3.720 3.960 0.018 0.000 0.216 33 G HA3 -0.251 3.723 3.960 0.023 0.000 0.216 33 G C 1.086 175.996 174.900 0.017 0.000 1.146 33 G CA 1.074 46.188 45.100 0.022 0.000 0.793 33 G HN -0.593 7.709 8.290 0.043 0.014 0.537 34 L N 0.719 121.953 121.223 0.018 0.000 1.963 34 L HA -0.186 4.162 4.340 0.014 0.000 0.220 34 L C -0.385 176.491 176.870 0.010 0.000 1.076 34 L CA 3.095 57.944 54.840 0.014 0.000 0.772 34 L CB -2.141 39.926 42.059 0.014 0.000 0.892 34 L HN -0.718 7.417 8.230 0.022 0.108 0.435 35 P HA 0.103 4.527 4.420 0.006 0.000 0.209 35 P C -0.678 176.625 177.300 0.006 0.000 1.201 35 P CA 1.209 64.313 63.100 0.006 0.000 0.911 35 P CB 0.557 32.260 31.700 0.005 0.000 0.758 36 T N -4.970 109.588 114.554 0.006 0.000 2.749 36 T HA 0.312 4.665 4.350 0.005 0.000 0.310 36 T C -2.610 172.095 174.700 0.007 0.000 1.496 36 T CA -2.514 59.589 62.100 0.006 0.000 1.006 36 T CB -0.275 68.596 68.868 0.003 0.000 1.457 36 T HN -0.577 7.667 8.240 0.007 0.000 0.497 37 P HA 0.250 4.677 4.420 0.013 0.000 0.226 37 P C -1.895 175.409 177.300 0.006 0.000 1.758 37 P CA 0.509 63.613 63.100 0.008 0.000 0.896 37 P CB -1.255 30.448 31.700 0.004 0.000 1.784 38 D N -0.557 119.846 120.400 0.005 0.000 2.034 38 D HA -0.078 4.563 4.640 0.002 0.000 0.239 38 D C 0.718 177.018 176.300 0.000 0.000 1.437 38 D CA 1.873 55.874 54.000 0.002 0.000 1.115 38 D CB 0.291 41.091 40.800 0.001 0.000 2.733 38 D HN -0.160 8.118 8.370 0.005 0.096 0.258 39 E N 2.949 123.149 120.200 0.000 0.000 2.153 39 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 39 E C 1.575 178.174 176.600 -0.002 0.000 0.988 39 E CA 2.446 58.846 56.400 -0.001 0.000 0.811 39 E CB -0.123 29.577 29.700 -0.000 0.000 0.746 39 E HN 0.056 8.417 8.360 0.001 0.000 0.466 40 A N -0.595 122.225 122.820 -0.000 0.000 1.997 40 A HA -0.350 3.969 4.320 -0.001 0.000 0.221 40 A C 1.503 179.081 177.584 -0.008 0.000 1.172 40 A CA 2.980 55.016 52.037 -0.002 0.000 0.645 40 A CB -0.695 18.307 19.000 0.003 0.000 0.813 40 A HN -0.506 7.620 8.150 0.002 0.025 0.454 41 L N -4.684 116.533 121.223 -0.010 0.000 2.129 41 L HA -0.468 3.857 4.340 -0.025 0.000 0.212 41 L C 2.094 178.955 176.870 -0.016 0.000 1.087 41 L CA 2.900 57.730 54.840 -0.017 0.000 0.757 41 L CB -1.248 40.803 42.059 -0.015 0.000 0.896 41 L HN -0.533 7.664 8.230 -0.006 0.030 0.434 42 N N 0.263 118.957 118.700 -0.010 0.000 2.084 42 N HA -0.372 4.364 4.740 -0.008 0.000 0.190 42 N C 1.984 177.490 175.510 -0.008 0.000 1.030 42 N CA 3.998 57.044 53.050 -0.008 0.000 0.849 42 N CB -0.387 38.097 38.487 -0.004 0.000 1.012 42 N HN 0.147 8.384 8.380 -0.008 0.138 0.423 43 L N 0.725 121.944 121.223 -0.008 0.000 2.046 43 L HA -0.256 4.082 4.340 -0.003 0.000 0.208 43 L C 1.539 178.401 176.870 -0.013 0.000 1.077 43 L CA 3.119 57.955 54.840 -0.007 0.000 0.747 43 L CB -0.017 42.038 42.059 -0.006 0.000 0.896 43 L HN -0.574 7.651 8.230 -0.007 0.000 0.432 44 L N -2.483 118.725 121.223 -0.024 0.000 2.095 44 L HA -0.408 3.908 4.340 -0.039 0.000 0.204 44 L C 2.263 179.115 176.870 -0.030 0.000 1.080 44 L CA 3.135 57.952 54.840 -0.038 0.000 0.759 44 L CB -0.676 41.346 42.059 -0.061 0.000 0.914 44 L HN -0.520 7.696 8.230 -0.023 0.000 0.439 45 T N 2.721 117.260 114.554 -0.024 0.000 2.652 45 T HA -0.464 4.032 4.350 -0.021 -0.159 0.267 45 T C 2.157 176.854 174.700 -0.004 0.000 1.039 45 T CA 5.277 67.367 62.100 -0.017 0.000 1.153 45 T CB -0.291 68.568 68.868 -0.016 0.000 0.863 45 T HN 0.573 8.676 8.240 -0.024 0.122 0.428 46 E N 0.572 120.771 120.200 -0.002 0.000 2.097 46 E HA -0.449 3.905 4.350 0.007 0.000 0.196 46 E C 2.589 179.198 176.600 0.016 0.000 1.000 46 E CA 3.167 59.571 56.400 0.006 0.000 0.804 46 E CB -0.116 29.586 29.700 0.005 0.000 0.740 46 E HN -0.215 8.142 8.360 -0.005 0.000 0.454 47 Q N -1.986 117.823 119.800 0.014 0.000 2.096 47 Q HA -0.172 4.191 4.340 0.039 0.000 0.197 47 Q C 2.384 178.415 176.000 0.052 0.000 0.964 47 Q CA 2.055 57.877 55.803 0.031 0.000 0.838 47 Q CB 0.008 28.756 28.738 0.018 0.000 0.906 47 Q HN -0.789 7.478 8.270 0.004 0.005 0.444 48 A N -0.426 122.409 122.820 0.025 0.000 1.972 48 A HA -0.338 4.012 4.320 0.050 0.000 0.219 48 A C 1.769 179.398 177.584 0.076 0.000 1.169 48 A CA 3.049 55.108 52.037 0.036 0.000 0.635 48 A CB -0.611 18.378 19.000 -0.018 0.000 0.810 48 A HN 0.829 8.861 8.150 0.002 0.119 0.446 49 N N -2.300 116.428 118.700 0.047 0.000 2.223 49 N HA -0.328 4.437 4.740 0.041 0.000 0.185 49 N C 1.555 177.100 175.510 0.058 0.000 1.016 49 N CA 2.997 56.073 53.050 0.044 0.000 0.863 49 N CB -0.952 37.549 38.487 0.023 0.000 0.983 49 N HN 0.271 8.650 8.380 0.030 0.019 0.429 50 A N -0.485 122.376 122.820 0.069 0.000 1.898 50 A HA -0.144 4.192 4.320 0.028 0.000 0.214 50 A C 1.820 179.444 177.584 0.067 0.000 1.183 50 A CA 2.500 54.570 52.037 0.054 0.000 0.622 50 A CB -0.564 18.467 19.000 0.052 0.000 0.824 50 A HN -0.571 7.500 8.150 0.070 0.121 0.444 51 F N -0.523 119.418 119.950 -0.014 0.000 2.259 51 F HA -0.391 4.125 4.527 -0.017 0.000 0.298 51 F C 1.296 177.084 175.800 -0.020 0.000 1.088 51 F CA 3.098 61.086 58.000 -0.019 0.000 1.358 51 F CB 0.322 39.306 39.000 -0.025 0.000 1.040 51 F HN -0.624 7.827 8.300 0.252 0.000 0.505 52 K N -0.632 119.917 120.400 0.249 0.000 2.002 52 K HA -0.441 4.014 4.320 0.226 0.000 0.209 52 K C 2.096 178.731 176.600 0.060 0.000 1.048 52 K CA 4.032 60.415 56.287 0.160 0.000 0.930 52 K CB -0.068 32.492 32.500 0.099 0.000 0.714 52 K HN 0.231 8.596 8.250 0.221 0.017 0.438 53 T N 0.502 115.071 114.554 0.026 0.000 2.942 53 T HA -0.191 4.167 4.350 0.014 0.000 0.265 53 T C 1.757 176.422 174.700 -0.057 0.000 1.062 53 T CA 3.275 65.373 62.100 -0.002 0.000 1.139 53 T CB -0.328 68.542 68.868 0.003 0.000 0.883 53 T HN -0.648 7.616 8.240 0.039 0.000 0.468 54 K N 2.671 122.998 120.400 -0.121 0.000 2.063 54 K HA -0.290 3.945 4.320 -0.142 0.000 0.208 54 K C 2.133 178.591 176.600 -0.236 0.000 1.048 54 K CA 3.050 59.211 56.287 -0.211 0.000 0.928 54 K CB -0.516 31.766 32.500 -0.363 0.000 0.713 54 K HN -0.325 7.790 8.250 -0.102 0.074 0.442 55 I N -1.755 118.654 120.570 -0.269 0.000 2.394 55 I HA -0.441 3.589 4.170 -0.232 0.000 0.251 55 I C 1.345 177.417 176.117 -0.075 0.000 1.136 55 I CA 2.373 63.561 61.300 -0.187 0.000 1.425 55 I CB -1.213 36.725 38.000 -0.103 0.000 1.079 55 I HN -0.372 7.666 8.210 -0.277 0.006 0.425 56 A N -0.916 121.878 122.820 -0.044 0.000 1.940 56 A HA -0.345 3.979 4.320 0.007 0.000 0.219 56 A C 1.792 179.370 177.584 -0.010 0.000 1.176 56 A CA 3.603 55.636 52.037 -0.008 0.000 0.631 56 A CB -1.054 17.948 19.000 0.003 0.000 0.814 56 A HN -0.303 7.702 8.150 -0.049 0.116 0.446 57 E N -1.495 118.687 120.200 -0.030 0.000 2.112 57 E HA -0.223 4.124 4.350 -0.006 0.000 0.190 57 E C 2.315 178.910 176.600 -0.007 0.000 0.979 57 E CA 2.587 58.976 56.400 -0.019 0.000 0.814 57 E CB 0.042 29.721 29.700 -0.034 0.000 0.762 57 E HN -0.650 7.557 8.360 -0.054 0.121 0.460 58 V N -0.692 119.206 119.914 -0.026 0.000 2.407 58 V HA -0.397 3.738 4.120 0.025 0.000 0.245 58 V C 1.801 177.939 176.094 0.074 0.000 1.041 58 V CA 3.899 66.205 62.300 0.010 0.000 1.040 58 V CB -0.029 31.771 31.823 -0.039 0.000 0.671 58 V HN -0.365 7.696 8.190 -0.064 0.091 0.455 59 T N -0.569 114.020 114.554 0.059 0.000 2.788 59 T HA -0.351 4.133 4.350 0.223 0.000 0.268 59 T C 1.844 176.617 174.700 0.121 0.000 1.044 59 T CA 4.595 66.771 62.100 0.127 0.000 1.139 59 T CB -0.149 68.770 68.868 0.086 0.000 0.867 59 T HN 0.715 8.837 8.240 0.009 0.124 0.454 60 T N 2.382 116.980 114.554 0.072 0.000 2.833 60 T HA -0.274 4.112 4.350 0.061 0.000 0.269 60 T C 1.608 176.347 174.700 0.065 0.000 1.054 60 T CA 4.937 67.073 62.100 0.059 0.000 1.135 60 T CB -0.473 68.416 68.868 0.034 0.000 0.869 60 T HN -0.574 7.684 8.240 0.051 0.012 0.466 61 S N 1.282 117.026 115.700 0.073 0.000 2.399 61 S HA -0.306 4.196 4.470 0.054 0.000 0.231 61 S C 1.567 176.218 174.600 0.084 0.000 1.022 61 S CA 3.054 61.297 58.200 0.072 0.000 0.983 61 S CB -0.244 63.003 63.200 0.078 0.000 0.803 61 S HN -0.522 7.699 8.310 0.073 0.132 0.480 62 L N 0.703 121.998 121.223 0.120 0.000 2.007 62 L HA -0.299 4.086 4.340 0.075 0.000 0.205 62 L C 2.018 178.933 176.870 0.075 0.000 1.073 62 L CA 3.541 58.445 54.840 0.107 0.000 0.744 62 L CB 0.063 42.229 42.059 0.179 0.000 0.898 62 L HN -0.491 7.693 8.230 0.148 0.135 0.435 63 K N -1.386 119.065 120.400 0.085 0.000 2.147 63 K HA -0.379 3.975 4.320 0.058 0.000 0.205 63 K C 2.731 179.356 176.600 0.042 0.000 1.049 63 K CA 3.158 59.482 56.287 0.061 0.000 0.936 63 K CB -0.306 32.231 32.500 0.061 0.000 0.722 63 K HN -0.665 7.648 8.250 0.106 0.000 0.446 64 Q N -0.317 119.509 119.800 0.043 0.000 2.181 64 Q HA -0.266 4.087 4.340 0.023 0.000 0.205 64 Q C 2.280 178.295 176.000 0.026 0.000 0.980 64 Q CA 2.887 58.708 55.803 0.030 0.000 0.862 64 Q CB -0.413 28.345 28.738 0.032 0.000 0.905 64 Q HN 0.445 8.618 8.270 0.054 0.129 0.429 65 E N -1.041 119.177 120.200 0.031 0.000 2.152 65 E HA -0.242 4.125 4.350 0.029 0.000 0.192 65 E C 1.147 177.761 176.600 0.023 0.000 0.983 65 E CA 2.218 58.634 56.400 0.028 0.000 0.818 65 E CB -0.123 29.593 29.700 0.026 0.000 0.758 65 E HN -0.321 7.921 8.360 0.038 0.141 0.467 66 A N -2.566 120.267 122.820 0.021 0.000 2.209 66 A HA -0.088 4.239 4.320 0.017 0.003 0.212 66 A C 0.627 178.210 177.584 -0.002 0.000 1.158 66 A CA 1.577 53.623 52.037 0.014 0.000 0.742 66 A CB -0.350 18.662 19.000 0.020 0.000 0.790 66 A HN -0.380 7.649 8.150 0.026 0.136 0.472 67 E N -2.941 117.257 120.200 -0.005 0.000 2.368 67 E HA -0.096 4.235 4.350 -0.032 0.000 0.188 67 E C 0.083 176.655 176.600 -0.047 0.000 1.061 67 E CA 0.773 57.158 56.400 -0.024 0.000 0.933 67 E CB -0.627 29.066 29.700 -0.012 0.000 1.091 67 E HN -0.547 7.629 8.360 0.006 0.188 0.458 68 K N -2.540 117.830 120.400 -0.050 0.000 2.665 68 K HA 0.108 4.358 4.320 -0.116 0.000 0.197 68 K C 0.035 176.507 176.600 -0.212 0.000 1.463 68 K CA 0.992 57.231 56.287 -0.079 0.000 1.107 68 K CB 2.496 35.011 32.500 0.026 0.000 1.584 68 K HN -0.379 7.757 8.250 -0.025 0.098 0.558 69 H N -3.816 115.249 119.070 -0.009 0.000 1.975 69 H HA 0.153 4.702 4.556 -0.012 0.000 0.133 69 H C 1.061 176.379 175.328 -0.017 0.000 0.926 69 H CA 1.805 57.845 56.048 -0.014 0.000 0.597 69 H CB 1.632 31.384 29.762 -0.018 0.000 0.530 69 H HN -0.380 7.926 8.280 0.043 0.000 0.320 70 Q N 1.019 120.884 119.800 0.108 0.000 2.248 70 Q HA -0.275 4.085 4.340 0.034 0.000 0.208 70 Q C 2.100 178.117 176.000 0.029 0.000 0.984 70 Q CA 3.053 58.883 55.803 0.045 0.000 0.875 70 Q CB -0.237 28.515 28.738 0.023 0.000 0.910 70 Q HN 0.344 8.684 8.270 0.117 0.000 0.433 71 G N -1.704 107.109 108.800 0.022 0.000 2.550 71 G HA2 -0.360 3.609 3.960 0.014 0.000 0.222 71 G HA3 -0.360 3.706 3.960 -0.002 -0.107 0.222 71 G C 1.359 176.267 174.900 0.014 0.000 1.113 71 G CA 1.864 46.970 45.100 0.011 0.000 0.748 71 G HN 0.066 8.332 8.290 0.021 0.037 0.585 72 S N 1.829 117.542 115.700 0.021 0.000 2.354 72 S HA -0.331 4.148 4.470 0.015 0.000 0.219 72 S C 1.446 176.055 174.600 0.015 0.000 1.035 72 S CA 4.108 62.319 58.200 0.020 0.000 1.037 72 S CB -0.146 63.072 63.200 0.029 0.000 0.956 72 S HN -0.594 7.701 8.310 0.033 0.035 0.428 73 V N 0.111 120.031 119.914 0.010 0.000 2.407 73 V HA -0.244 3.880 4.120 0.007 0.000 0.245 73 V C 1.538 177.640 176.094 0.014 0.000 1.041 73 V CA 2.633 64.935 62.300 0.004 0.000 1.040 73 V CB 0.073 31.888 31.823 -0.014 0.000 0.671 73 V HN -0.771 7.425 8.190 0.011 0.000 0.455 74 A N -0.052 122.776 122.820 0.013 0.000 2.042 74 A HA -0.484 3.847 4.320 0.019 0.000 0.222 74 A C 1.102 178.712 177.584 0.044 0.000 1.167 74 A CA 3.223 55.275 52.037 0.024 0.000 0.649 74 A CB -1.220 17.792 19.000 0.020 0.000 0.809 74 A HN 0.787 8.842 8.150 0.009 0.100 0.457 75 E N -1.380 118.841 120.200 0.035 0.000 2.169 75 E HA -0.474 3.896 4.350 0.034 0.000 0.202 75 E C 2.297 178.931 176.600 0.057 0.000 1.016 75 E CA 3.260 59.682 56.400 0.037 0.000 0.817 75 E CB -0.283 29.431 29.700 0.025 0.000 0.736 75 E HN -0.319 8.018 8.360 0.026 0.039 0.462 76 Q N -3.399 116.446 119.800 0.074 0.000 2.137 76 Q HA -0.207 4.189 4.340 0.092 0.000 0.198 76 Q C 2.764 178.901 176.000 0.228 0.000 0.960 76 Q CA 2.462 58.338 55.803 0.122 0.000 0.847 76 Q CB -0.331 28.480 28.738 0.121 0.000 0.915 76 Q HN -0.286 8.005 8.270 0.060 0.016 0.448 77 L N 1.502 122.843 121.223 0.197 0.000 2.156 77 L HA -0.237 4.396 4.340 0.489 0.000 0.208 77 L C 1.169 178.188 176.870 0.249 0.000 1.095 77 L CA 2.045 57.045 54.840 0.267 0.000 0.770 77 L CB -0.192 41.917 42.059 0.084 0.000 0.914 77 L HN -0.689 7.515 8.230 0.118 0.096 0.439 78 N N -1.098 117.688 118.700 0.142 0.000 2.192 78 N HA -0.514 4.291 4.740 0.109 0.000 0.188 78 N C 1.474 177.038 175.510 0.091 0.000 1.013 78 N CA 3.626 56.738 53.050 0.103 0.000 0.863 78 N CB 0.014 38.536 38.487 0.059 0.000 0.990 78 N HN 0.720 8.953 8.380 0.113 0.215 0.430 79 A N -1.008 121.848 122.820 0.061 0.000 1.968 79 A HA -0.171 4.120 4.320 -0.048 0.000 0.217 79 A C 1.686 179.207 177.584 -0.105 0.000 1.169 79 A CA 2.570 54.567 52.037 -0.066 0.000 0.638 79 A CB -0.546 18.347 19.000 -0.177 0.000 0.812 79 A HN -0.611 7.567 8.150 0.091 0.026 0.446 80 F N -0.999 119.000 119.950 0.081 0.000 2.234 80 F HA -0.337 4.261 4.527 0.119 0.000 0.296 80 F C 1.453 177.363 175.800 0.184 0.000 1.089 80 F CA 3.289 61.368 58.000 0.132 0.000 1.343 80 F CB -0.053 39.033 39.000 0.144 0.000 1.040 80 F HN -0.320 8.023 8.300 0.307 0.141 0.498 81 A N -1.355 121.676 122.820 0.352 0.000 1.898 81 A HA -0.284 4.286 4.320 0.416 0.000 0.216 81 A C 1.574 179.265 177.584 0.178 0.000 1.181 81 A CA 3.056 55.273 52.037 0.300 0.000 0.620 81 A CB -0.654 18.486 19.000 0.235 0.000 0.819 81 A HN 0.197 8.540 8.150 0.322 0.000 0.442 82 R N -3.905 116.664 120.500 0.114 0.000 2.120 82 R HA -0.377 3.996 4.340 0.055 0.000 0.234 82 R C 1.897 178.226 176.300 0.049 0.000 1.123 82 R CA 3.118 59.253 56.100 0.058 0.000 0.975 82 R CB -0.768 29.546 30.300 0.022 0.000 0.866 82 R HN -0.248 8.089 8.270 0.113 0.000 0.446 83 N N 0.043 118.776 118.700 0.056 0.000 2.205 83 N HA -0.241 4.507 4.740 0.013 0.000 0.186 83 N C 2.046 177.594 175.510 0.062 0.000 1.015 83 N CA 2.671 55.746 53.050 0.042 0.000 0.862 83 N CB -0.631 37.881 38.487 0.041 0.000 0.986 83 N HN -0.536 7.772 8.380 0.071 0.115 0.429 84 L N -1.973 119.301 121.223 0.085 0.000 2.056 84 L HA -0.352 4.014 4.340 0.044 0.000 0.207 84 L C 1.648 178.549 176.870 0.052 0.000 1.078 84 L CA 3.799 58.672 54.840 0.055 0.000 0.749 84 L CB -0.640 41.438 42.059 0.033 0.000 0.901 84 L HN -0.431 7.742 8.230 0.120 0.129 0.433 85 N N -2.005 116.726 118.700 0.052 0.000 2.223 85 N HA -0.377 4.393 4.740 0.051 0.000 0.185 85 N C 1.972 177.520 175.510 0.064 0.000 1.016 85 N CA 3.702 56.779 53.050 0.045 0.000 0.863 85 N CB -0.099 38.399 38.487 0.019 0.000 0.983 85 N HN -0.285 8.051 8.380 0.058 0.079 0.429 86 N N -0.714 118.018 118.700 0.054 0.000 2.250 86 N HA -0.201 4.595 4.740 0.094 0.000 0.181 86 N C 1.691 177.257 175.510 0.093 0.000 1.017 86 N CA 3.476 56.570 53.050 0.073 0.000 0.866 86 N CB 0.365 38.874 38.487 0.037 0.000 0.985 86 N HN -0.420 7.866 8.380 0.043 0.120 0.429 87 S N 0.657 116.396 115.700 0.065 0.000 2.368 87 S HA -0.210 4.284 4.470 0.040 0.000 0.224 87 S C 1.795 176.430 174.600 0.059 0.000 1.029 87 S CA 3.672 61.902 58.200 0.050 0.000 0.988 87 S CB 0.380 63.603 63.200 0.037 0.000 0.838 87 S HN -0.153 8.105 8.310 0.057 0.086 0.462 88 I N -3.652 116.965 120.570 0.079 0.000 2.500 88 I HA -0.191 4.023 4.170 0.073 0.000 0.252 88 I C 1.534 177.709 176.117 0.098 0.000 1.142 88 I CA 2.399 63.751 61.300 0.086 0.000 1.451 88 I CB -0.161 37.895 38.000 0.093 0.000 1.093 88 I HN 0.053 8.310 8.210 0.078 0.000 0.430 89 H N 1.877 120.957 119.070 0.016 0.000 2.422 89 H HA -0.279 4.284 4.556 0.012 0.000 0.298 89 H C 0.263 175.596 175.328 0.008 0.000 1.098 89 H CA 3.473 59.528 56.048 0.011 0.000 1.315 89 H CB 0.293 30.059 29.762 0.008 0.000 1.382 89 H HN -0.299 8.021 8.280 0.200 0.081 0.523 90 D N -4.047 116.331 120.400 -0.036 0.000 2.788 90 D HA 0.234 4.767 4.640 -0.178 0.000 0.289 90 D C -1.787 174.486 176.300 -0.045 0.000 1.340 90 D CA -0.321 53.623 54.000 -0.093 0.000 0.831 90 D CB -0.077 40.698 40.800 -0.043 0.000 1.103 90 D HN -0.772 7.611 8.370 0.060 0.023 0.476 91 A N -2.567 120.235 122.820 -0.031 0.000 1.924 91 A HA 0.235 4.540 4.320 -0.025 0.000 0.211 91 A C -0.501 177.062 177.584 -0.036 0.000 1.198 91 A CA 1.097 53.121 52.037 -0.022 0.000 0.657 91 A CB 1.388 20.391 19.000 0.005 0.000 0.852 91 A HN -0.553 7.436 8.150 -0.029 0.144 0.454 92 A N -5.469 117.329 122.820 -0.036 0.000 2.749 92 A HA 0.337 4.632 4.320 -0.042 0.000 0.299 92 A C -0.309 177.246 177.584 -0.050 0.000 1.105 92 A CA 0.067 52.081 52.037 -0.038 0.000 0.987 92 A CB -0.165 18.823 19.000 -0.020 0.000 1.180 92 A HN 0.097 8.226 8.150 -0.035 0.000 0.528 93 T N -4.279 110.234 114.554 -0.069 0.000 3.034 93 T HA -0.079 4.226 4.350 -0.075 0.000 0.248 93 T C 0.575 175.239 174.700 -0.060 0.000 1.040 93 T CA 0.079 62.130 62.100 -0.083 0.000 1.107 93 T CB 0.708 69.492 68.868 -0.141 0.000 0.932 93 T HN -0.249 7.884 8.240 -0.070 0.066 0.474 94 S N 4.201 119.869 115.700 -0.052 0.000 2.414 94 S HA 0.070 4.518 4.470 -0.036 0.000 0.290 94 S C -0.428 174.153 174.600 -0.031 0.000 1.160 94 S CA 0.383 58.561 58.200 -0.038 0.000 1.069 94 S CB 0.095 63.275 63.200 -0.033 0.000 1.012 94 S HN -0.143 8.134 8.310 -0.055 0.000 0.510 95 L N 2.240 123.447 121.223 -0.027 0.000 2.959 95 L HA 0.525 4.852 4.340 -0.023 0.000 0.236 95 L C -0.653 176.208 176.870 -0.016 0.000 1.296 95 L CA -1.049 53.778 54.840 -0.022 0.000 1.047 95 L CB -1.205 40.841 42.059 -0.020 0.000 1.395 95 L HN 0.148 8.362 8.230 -0.027 0.000 0.492 96 N N 0.396 119.087 118.700 -0.014 0.000 2.295 96 N HA -0.085 4.649 4.740 -0.010 0.000 0.221 96 N C -0.374 175.132 175.510 -0.006 0.000 1.129 96 N CA -0.635 52.409 53.050 -0.010 0.000 0.836 96 N CB -0.208 38.273 38.487 -0.009 0.000 1.040 96 N HN -0.263 8.056 8.380 -0.016 0.051 0.494 97 L N -3.944 117.276 121.223 -0.006 0.000 3.533 97 L HA -0.361 3.978 4.340 -0.002 0.000 0.477 97 L C -1.211 175.662 176.870 0.005 0.000 1.306 97 L CA 1.470 56.310 54.840 -0.001 0.000 0.850 97 L CB -1.518 40.540 42.059 -0.001 0.000 1.654 97 L HN -0.393 7.732 8.230 -0.010 0.099 0.863 98 Q N -3.825 115.979 119.800 0.006 0.000 2.321 98 Q HA -0.199 4.167 4.340 0.043 0.000 0.153 98 Q C 0.037 176.045 176.000 0.013 0.000 0.744 98 Q CA 1.273 57.089 55.803 0.022 0.000 0.600 98 Q CB 0.745 29.492 28.738 0.016 0.000 0.999 98 Q HN -0.045 8.239 8.270 -0.002 -0.015 0.382 99 D N 1.354 121.751 120.400 -0.005 0.000 2.183 99 D HA -0.204 4.429 4.640 -0.011 0.000 0.203 99 D C 1.926 178.206 176.300 -0.033 0.000 0.969 99 D CA 3.830 57.821 54.000 -0.016 0.000 0.842 99 D CB 0.049 40.837 40.800 -0.020 0.000 0.957 99 D HN 0.417 9.160 8.370 -0.006 -0.376 0.484 100 Q N -0.198 119.580 119.800 -0.037 0.000 2.030 100 Q HA -0.354 3.953 4.340 -0.056 0.000 0.204 100 Q C 1.895 177.836 176.000 -0.098 0.000 0.986 100 Q CA 3.459 59.227 55.803 -0.058 0.000 0.843 100 Q CB -0.571 28.137 28.738 -0.050 0.000 0.904 100 Q HN 0.325 8.560 8.270 -0.026 0.019 0.420 101 L N -2.273 118.880 121.223 -0.118 0.000 2.095 101 L HA -0.260 3.892 4.340 -0.313 0.000 0.204 101 L C 2.175 178.918 176.870 -0.212 0.000 1.080 101 L CA 3.395 58.070 54.840 -0.275 0.000 0.759 101 L CB -0.713 41.085 42.059 -0.435 0.000 0.914 101 L HN -0.416 7.772 8.230 -0.069 0.000 0.439 102 N N -1.245 117.419 118.700 -0.059 0.000 2.120 102 N HA -0.339 4.418 4.740 0.027 0.000 0.188 102 N C 2.388 177.872 175.510 -0.042 0.000 1.024 102 N CA 3.107 56.152 53.050 -0.008 0.000 0.852 102 N CB -0.217 38.284 38.487 0.023 0.000 1.003 102 N HN -0.284 8.085 8.380 -0.017 0.000 0.424 103 S N -0.307 115.362 115.700 -0.052 0.000 2.406 103 S HA -0.122 4.326 4.470 -0.038 0.000 0.228 103 S C 2.121 176.675 174.600 -0.077 0.000 1.020 103 S CA 2.850 61.019 58.200 -0.052 0.000 0.965 103 S CB -0.153 63.019 63.200 -0.046 0.000 0.798 103 S HN 0.321 8.469 8.310 -0.050 0.131 0.488 104 L N 1.487 122.643 121.223 -0.111 0.000 1.994 104 L HA -0.344 3.910 4.340 -0.144 0.000 0.208 104 L C 1.654 178.427 176.870 -0.162 0.000 1.071 104 L CA 3.309 58.057 54.840 -0.152 0.000 0.745 104 L CB -0.822 41.127 42.059 -0.184 0.000 0.892 104 L HN -0.311 7.751 8.230 -0.116 0.098 0.431 105 Q N -1.554 118.156 119.800 -0.151 0.000 2.124 105 Q HA -0.374 3.887 4.340 -0.132 0.000 0.202 105 Q C 2.427 178.384 176.000 -0.071 0.000 0.977 105 Q CA 3.173 58.907 55.803 -0.114 0.000 0.850 105 Q CB -0.725 27.962 28.738 -0.085 0.000 0.901 105 Q HN 0.173 8.343 8.270 -0.166 0.000 0.429 106 S N -0.221 115.446 115.700 -0.054 0.000 2.414 106 S HA -0.253 4.213 4.470 -0.007 0.000 0.227 106 S C 2.008 176.590 174.600 -0.031 0.000 1.022 106 S CA 2.590 60.775 58.200 -0.025 0.000 0.958 106 S CB -0.244 62.946 63.200 -0.017 0.000 0.797 106 S HN -0.403 7.860 8.310 -0.061 0.010 0.493 107 A N 2.419 125.206 122.820 -0.055 0.000 1.855 107 A HA -0.258 4.052 4.320 -0.017 0.000 0.213 107 A C 1.356 178.895 177.584 -0.075 0.000 1.195 107 A CA 3.101 55.110 52.037 -0.047 0.000 0.610 107 A CB -0.515 18.454 19.000 -0.051 0.000 0.837 107 A HN 0.336 8.222 8.150 -0.072 0.221 0.444 108 L N -3.255 117.868 121.223 -0.166 0.000 2.079 108 L HA -0.348 3.826 4.340 -0.278 0.000 0.210 108 L C 2.277 179.082 176.870 -0.108 0.000 1.081 108 L CA 3.319 58.016 54.840 -0.239 0.000 0.752 108 L CB -0.105 41.739 42.059 -0.359 0.000 0.896 108 L HN 0.483 8.490 8.230 -0.186 0.111 0.433 109 T N 0.405 114.921 114.554 -0.064 0.000 2.942 109 T HA -0.383 3.963 4.350 -0.007 0.000 0.265 109 T C 1.460 176.186 174.700 0.044 0.000 1.062 109 T CA 4.659 66.758 62.100 -0.002 0.000 1.139 109 T CB -0.430 68.449 68.868 0.019 0.000 0.883 109 T HN -0.370 7.810 8.240 -0.075 0.014 0.468 110 N N 2.288 121.005 118.700 0.027 0.000 2.061 110 N HA -0.350 4.443 4.740 0.088 0.000 0.193 110 N C 1.775 177.311 175.510 0.044 0.000 1.030 110 N CA 3.910 56.991 53.050 0.052 0.000 0.856 110 N CB -0.069 38.432 38.487 0.023 0.000 1.023 110 N HN -0.261 7.899 8.380 -0.002 0.219 0.424 111 V N -4.856 115.031 119.914 -0.044 0.000 2.490 111 V HA -0.309 3.643 4.120 -0.279 0.000 0.250 111 V C 1.744 177.731 176.094 -0.178 0.000 1.061 111 V CA 3.301 65.466 62.300 -0.225 0.000 1.064 111 V CB -1.084 30.564 31.823 -0.292 0.000 0.670 111 V HN -0.573 7.595 8.190 -0.037 0.000 0.461 112 G N -0.765 108.016 108.800 -0.031 0.000 2.408 112 G HA2 -0.274 3.713 3.960 0.044 0.000 0.215 112 G HA3 -0.274 3.709 3.960 0.037 0.000 0.215 112 G C 0.746 175.735 174.900 0.148 0.000 1.156 112 G CA 1.938 47.068 45.100 0.049 0.000 0.793 112 G HN -0.777 7.372 8.290 -0.017 0.132 0.535 113 H N 2.985 122.105 119.070 0.083 0.000 2.395 113 H HA -0.207 4.414 4.556 0.108 0.000 0.299 113 H C 2.050 177.486 175.328 0.180 0.000 1.070 113 H CA 2.884 59.001 56.048 0.115 0.000 1.356 113 H CB 0.666 30.482 29.762 0.090 0.000 1.401 113 H HN 0.227 8.556 8.280 0.218 0.081 0.524 114 Q N -0.109 119.932 119.800 0.402 0.000 2.079 114 Q HA -0.265 4.526 4.340 0.471 -0.168 0.200 114 Q C 1.930 178.262 176.000 0.553 0.000 0.974 114 Q CA 3.273 59.356 55.803 0.466 0.000 0.840 114 Q CB -0.423 28.581 28.738 0.443 0.000 0.898 114 Q HN 0.189 8.535 8.270 0.305 0.107 0.430 115 W N -1.781 119.570 121.300 0.085 0.000 2.374 115 W HA -0.319 4.343 4.660 0.004 0.000 0.288 115 W C 2.014 178.528 176.519 -0.009 0.000 1.218 115 W CA 1.298 58.658 57.345 0.026 0.000 1.245 115 W CB 0.252 29.739 29.460 0.044 0.000 1.126 115 W HN -0.391 8.126 8.180 0.561 0.000 0.545 116 Q N -2.850 117.100 119.800 0.250 0.000 2.170 116 Q HA -0.351 4.035 4.340 0.076 0.000 0.203 116 Q C 1.918 177.937 176.000 0.031 0.000 0.976 116 Q CA 3.220 59.081 55.803 0.097 0.000 0.858 116 Q CB -0.819 27.938 28.738 0.031 0.000 0.907 116 Q HN -0.437 7.898 8.270 0.306 0.119 0.433 117 D N 0.410 120.819 120.400 0.015 0.000 2.077 117 D HA -0.302 4.306 4.640 -0.053 0.000 0.193 117 D C 2.237 178.388 176.300 -0.248 0.000 0.989 117 D CA 3.798 57.707 54.000 -0.152 0.000 0.831 117 D CB -0.339 40.203 40.800 -0.431 0.000 0.979 117 D HN -0.641 7.662 8.370 0.108 0.131 0.449 118 I N -0.414 119.948 120.570 -0.346 0.000 2.286 118 I HA -0.548 3.446 4.170 -0.293 0.000 0.248 118 I C 0.776 176.789 176.117 -0.174 0.000 1.115 118 I CA 2.816 63.934 61.300 -0.303 0.000 1.392 118 I CB -0.141 37.623 38.000 -0.393 0.000 1.065 118 I HN -0.888 7.094 8.210 -0.381 0.000 0.418 119 A N -2.400 120.340 122.820 -0.133 0.000 1.986 119 A HA -0.317 3.966 4.320 -0.061 0.000 0.220 119 A C 1.076 178.647 177.584 -0.021 0.000 1.171 119 A CA 2.976 54.979 52.037 -0.057 0.000 0.640 119 A CB -0.809 18.185 19.000 -0.011 0.000 0.811 119 A HN 0.082 8.139 8.150 -0.137 0.011 0.451 120 T N -2.119 112.414 114.554 -0.036 0.000 2.896 120 T HA -0.201 4.153 4.350 0.006 0.000 0.263 120 T C 1.962 176.644 174.700 -0.030 0.000 1.050 120 T CA 3.246 65.335 62.100 -0.019 0.000 1.140 120 T CB 0.165 69.021 68.868 -0.021 0.000 0.877 120 T HN -0.558 7.504 8.240 -0.060 0.142 0.457 121 K N 1.662 122.030 120.400 -0.053 0.000 2.160 121 K HA -0.340 3.953 4.320 -0.044 0.000 0.206 121 K C 1.742 178.332 176.600 -0.017 0.000 1.047 121 K CA 2.925 59.183 56.287 -0.047 0.000 0.930 121 K CB -1.038 31.419 32.500 -0.073 0.000 0.720 121 K HN -0.703 7.402 8.250 -0.083 0.095 0.450 122 T N -0.228 114.337 114.554 0.020 0.000 2.849 122 T HA -0.445 3.964 4.350 0.098 0.000 0.270 122 T C 1.566 176.314 174.700 0.079 0.000 1.066 122 T CA 3.904 66.062 62.100 0.096 0.000 1.130 122 T CB -0.214 68.755 68.868 0.169 0.000 0.864 122 T HN -0.588 7.633 8.240 0.008 0.024 0.481 123 Q N 0.215 120.023 119.800 0.013 0.000 2.170 123 Q HA -0.283 3.977 4.340 -0.134 0.000 0.203 123 Q C 1.334 177.262 176.000 -0.120 0.000 0.976 123 Q CA 2.612 58.336 55.803 -0.133 0.000 0.858 123 Q CB 0.016 28.605 28.738 -0.248 0.000 0.907 123 Q HN -0.129 8.000 8.270 0.009 0.146 0.433 124 A N -0.382 122.398 122.820 -0.066 0.000 1.835 124 A HA -0.102 4.179 4.320 -0.066 0.000 0.213 124 A C 1.723 179.290 177.584 -0.029 0.000 1.210 124 A CA 1.853 53.858 52.037 -0.052 0.000 0.605 124 A CB -0.200 18.776 19.000 -0.040 0.000 0.860 124 A HN -0.384 7.608 8.150 -0.050 0.128 0.447 125 S N -2.115 113.572 115.700 -0.021 0.000 2.348 125 S HA -0.073 4.381 4.470 -0.028 0.000 0.219 125 S C 1.129 175.734 174.600 0.008 0.000 1.033 125 S CA 2.272 60.457 58.200 -0.024 0.000 0.974 125 S CB 1.013 64.180 63.200 -0.055 0.000 0.868 125 S HN -0.487 7.810 8.310 -0.022 0.000 0.459 126 A N -0.232 122.624 122.820 0.060 0.000 1.345 126 A HA -0.415 4.172 4.320 0.253 -0.114 0.221 126 A C 0.866 178.573 177.584 0.205 0.000 0.422 126 A CA 2.471 54.611 52.037 0.173 0.000 1.098 126 A CB -2.469 16.617 19.000 0.144 0.000 1.468 126 A HN 0.119 8.225 8.150 0.055 0.077 0.722 127 Q N -0.576 119.254 119.800 0.050 0.000 1.961 127 Q HA -0.269 4.183 4.340 0.186 0.000 0.197 127 Q C 2.317 178.029 176.000 -0.481 0.000 0.977 127 Q CA 2.723 58.500 55.803 -0.043 0.000 0.830 127 Q CB 0.222 28.940 28.738 -0.034 0.000 0.896 127 Q HN 0.058 8.283 8.270 0.024 0.059 0.437 128 E N -1.949 118.028 120.200 -0.371 0.000 2.216 128 E HA -0.192 3.805 4.350 -0.588 0.000 0.192 128 E C 0.194 176.509 176.600 -0.474 0.000 0.988 128 E CA 1.582 57.709 56.400 -0.455 0.000 0.834 128 E CB -0.947 28.602 29.700 -0.253 0.000 0.772 128 E HN 0.319 8.549 8.360 -0.217 0.000 0.479 129 A N -0.051 122.576 122.820 -0.321 0.000 1.869 129 A HA -0.214 4.019 4.320 -0.145 0.000 0.218 129 A C 1.759 179.244 177.584 -0.164 0.000 1.203 129 A CA 2.643 54.573 52.037 -0.179 0.000 0.638 129 A CB -0.778 18.189 19.000 -0.054 0.000 0.831 129 A HN 0.179 8.181 8.150 -0.246 0.000 0.450 130 W N -4.740 116.532 121.300 -0.046 0.000 2.518 130 W HA -0.217 4.397 4.660 -0.077 0.000 0.273 130 W C 1.143 177.633 176.519 -0.048 0.000 1.247 130 W CA -0.089 57.223 57.345 -0.055 0.000 1.288 130 W CB -0.640 28.794 29.460 -0.043 0.000 1.107 130 W HN -0.441 7.534 8.180 -0.342 0.000 0.586 131 A N 1.990 124.254 122.820 -0.927 0.000 1.881 131 A HA -0.388 3.366 4.320 -0.944 0.000 0.219 131 A C -0.838 176.651 177.584 -0.160 0.000 1.215 131 A CA 4.575 56.148 52.037 -0.773 0.000 0.648 131 A CB -2.864 15.639 19.000 -0.829 0.000 0.832 131 A HN -0.018 7.086 8.150 -1.558 0.111 0.455 132 P HA -0.045 4.349 4.420 -0.043 0.000 0.219 132 P C 1.035 178.327 177.300 -0.013 0.000 1.154 132 P CA 2.187 65.251 63.100 -0.060 0.000 0.826 132 P CB -0.273 31.382 31.700 -0.075 0.000 0.795 133 V N -4.387 115.519 119.914 -0.013 0.000 2.719 133 V HA -0.119 3.971 4.120 -0.050 0.000 0.252 133 V C 1.699 177.809 176.094 0.027 0.000 1.065 133 V CA 1.740 64.023 62.300 -0.029 0.000 1.086 133 V CB -0.969 30.799 31.823 -0.092 0.000 0.700 133 V HN -0.899 7.275 8.190 -0.028 0.000 0.467 134 Q N 1.180 121.065 119.800 0.143 0.000 2.112 134 Q HA -0.404 4.007 4.340 0.117 0.000 0.206 134 Q C 2.323 178.384 176.000 0.101 0.000 0.987 134 Q CA 4.062 59.971 55.803 0.176 0.000 0.858 134 Q CB -1.025 27.962 28.738 0.416 0.000 0.905 134 Q HN 0.709 8.966 8.270 0.196 0.130 0.420 135 S N 0.156 115.911 115.700 0.093 0.000 2.395 135 S HA -0.261 4.249 4.470 0.068 0.000 0.225 135 S C 1.491 176.123 174.600 0.053 0.000 1.027 135 S CA 3.155 61.395 58.200 0.067 0.000 0.965 135 S CB -0.167 63.069 63.200 0.059 0.000 0.812 135 S HN -0.334 8.028 8.310 0.101 0.008 0.482 136 A N 1.633 124.476 122.820 0.038 0.000 1.898 136 A HA -0.189 4.353 4.320 0.057 -0.188 0.214 136 A C 1.627 179.245 177.584 0.058 0.000 1.183 136 A CA 2.697 54.759 52.037 0.041 0.000 0.622 136 A CB -0.409 18.600 19.000 0.015 0.000 0.824 136 A HN -0.672 7.424 8.150 0.030 0.072 0.444 137 L N -2.653 118.571 121.223 0.002 0.000 2.095 137 L HA -0.327 4.077 4.340 0.108 0.000 0.204 137 L C 2.006 178.942 176.870 0.110 0.000 1.080 137 L CA 2.823 57.672 54.840 0.014 0.000 0.759 137 L CB -0.398 41.548 42.059 -0.188 0.000 0.914 137 L HN 0.843 8.932 8.230 -0.027 0.125 0.439 138 Q N -0.666 119.175 119.800 0.067 0.000 2.124 138 Q HA -0.337 4.048 4.340 0.074 0.000 0.202 138 Q C 2.227 178.275 176.000 0.079 0.000 0.977 138 Q CA 3.579 59.423 55.803 0.069 0.000 0.850 138 Q CB -0.207 28.556 28.738 0.043 0.000 0.901 138 Q HN -0.230 8.067 8.270 0.046 0.000 0.429 139 E N -2.706 117.541 120.200 0.079 0.000 2.285 139 E HA -0.145 4.384 4.350 0.058 -0.145 0.194 139 E C 1.719 178.374 176.600 0.092 0.000 0.997 139 E CA 2.113 58.556 56.400 0.071 0.000 0.845 139 E CB -0.359 29.377 29.700 0.060 0.000 0.782 139 E HN -0.453 7.942 8.360 0.075 0.009 0.491 140 A N -0.559 122.348 122.820 0.144 0.000 1.943 140 A HA 0.031 4.422 4.320 0.119 0.000 0.213 140 A C 1.721 179.413 177.584 0.181 0.000 1.181 140 A CA 2.287 54.434 52.037 0.183 0.000 0.653 140 A CB -0.548 18.650 19.000 0.331 0.000 0.833 140 A HN -0.355 7.744 8.150 0.155 0.144 0.451 141 A N -1.563 121.399 122.820 0.235 0.000 1.972 141 A HA -0.283 4.158 4.320 0.201 0.000 0.219 141 A C 2.054 179.703 177.584 0.108 0.000 1.169 141 A CA 3.219 55.376 52.037 0.201 0.000 0.635 141 A CB -0.571 18.564 19.000 0.224 0.000 0.810 141 A HN 0.798 8.978 8.150 0.250 0.120 0.446 142 E N -2.832 117.419 120.200 0.086 0.000 2.112 142 E HA -0.288 4.093 4.350 0.052 0.000 0.190 142 E C 2.150 178.768 176.600 0.031 0.000 0.979 142 E CA 2.686 59.117 56.400 0.052 0.000 0.814 142 E CB -0.497 29.229 29.700 0.043 0.000 0.762 142 E HN -0.412 7.988 8.360 0.097 0.018 0.460 143 K N -0.360 120.055 120.400 0.024 0.000 2.062 143 K HA -0.185 4.126 4.320 -0.016 0.000 0.205 143 K C 2.477 179.040 176.600 -0.061 0.000 1.051 143 K CA 2.811 59.089 56.287 -0.015 0.000 0.941 143 K CB -0.010 32.481 32.500 -0.015 0.000 0.719 143 K HN -0.749 7.445 8.250 0.045 0.083 0.440 144 T N -0.336 114.184 114.554 -0.057 0.000 2.904 144 T HA -0.301 3.864 4.350 -0.309 0.000 0.267 144 T C 1.371 176.068 174.700 -0.005 0.000 1.059 144 T CA 4.142 66.165 62.100 -0.128 0.000 1.137 144 T CB -0.075 68.739 68.868 -0.090 0.000 0.879 144 T HN 0.365 8.491 8.240 -0.006 0.110 0.467 145 K N 1.125 121.552 120.400 0.044 0.000 2.097 145 K HA -0.247 4.149 4.320 0.127 0.000 0.205 145 K C 1.753 178.397 176.600 0.074 0.000 1.050 145 K CA 2.611 58.949 56.287 0.085 0.000 0.938 145 K CB -0.616 31.927 32.500 0.071 0.000 0.718 145 K HN -0.400 7.853 8.250 0.036 0.018 0.442 146 E N -0.694 119.525 120.200 0.032 0.000 2.153 146 E HA -0.298 4.073 4.350 0.035 0.000 0.194 146 E C 1.884 178.501 176.600 0.029 0.000 0.988 146 E CA 3.093 59.507 56.400 0.024 0.000 0.811 146 E CB -0.239 29.461 29.700 0.001 0.000 0.746 146 E HN -0.485 7.805 8.360 0.016 0.080 0.466 147 A N -1.705 121.110 122.820 -0.009 0.000 1.968 147 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 147 A C 1.839 179.603 177.584 0.300 0.000 1.169 147 A CA 2.678 54.710 52.037 -0.009 0.000 0.638 147 A CB -0.825 17.888 19.000 -0.477 0.000 0.812 147 A HN -0.542 7.454 8.150 -0.052 0.122 0.446 148 A N -1.762 121.286 122.820 0.380 0.000 1.929 148 A HA -0.232 4.300 4.320 0.353 0.000 0.216 148 A C 1.686 179.364 177.584 0.156 0.000 1.176 148 A CA 2.647 54.881 52.037 0.329 0.000 0.628 148 A CB -0.706 18.444 19.000 0.251 0.000 0.816 148 A HN -0.335 7.860 8.150 0.278 0.122 0.444 149 A N -0.863 122.029 122.820 0.121 0.000 1.858 149 A HA -0.384 3.977 4.320 0.068 0.000 0.216 149 A C 1.894 179.519 177.584 0.068 0.000 1.190 149 A CA 3.341 55.423 52.037 0.076 0.000 0.617 149 A CB -0.670 18.364 19.000 0.057 0.000 0.827 149 A HN 0.189 8.413 8.150 0.124 0.000 0.443 150 N N -1.995 116.750 118.700 0.075 0.000 2.244 150 N HA -0.234 4.534 4.740 0.046 0.000 0.183 150 N C 2.001 177.554 175.510 0.071 0.000 1.016 150 N CA 2.506 55.593 53.050 0.062 0.000 0.866 150 N CB 0.177 38.697 38.487 0.055 0.000 0.980 150 N HN -0.710 7.719 8.380 0.082 0.000 0.430 151 L N 1.065 122.352 121.223 0.108 0.000 1.988 151 L HA -0.220 4.167 4.340 0.078 0.000 0.207 151 L C 1.592 178.482 176.870 0.032 0.000 1.071 151 L CA 3.317 58.208 54.840 0.083 0.000 0.744 151 L CB 0.002 42.125 42.059 0.106 0.000 0.893 151 L HN -0.242 7.972 8.230 0.148 0.105 0.433 152 Q N -1.866 117.951 119.800 0.029 0.000 2.170 152 Q HA -0.458 3.881 4.340 -0.001 0.000 0.203 152 Q C 1.944 177.957 176.000 0.021 0.000 0.976 152 Q CA 3.329 59.141 55.803 0.015 0.000 0.858 152 Q CB -0.213 28.538 28.738 0.022 0.000 0.907 152 Q HN 0.268 8.461 8.270 0.047 0.106 0.433 153 N N -0.036 118.682 118.700 0.030 0.000 2.061 153 N HA -0.321 4.433 4.740 0.024 0.000 0.193 153 N C 2.497 178.018 175.510 0.019 0.000 1.030 153 N CA 3.642 56.707 53.050 0.025 0.000 0.856 153 N CB -0.347 38.157 38.487 0.028 0.000 1.023 153 N HN 0.019 8.322 8.380 0.039 0.100 0.424 154 S N 0.871 116.582 115.700 0.019 0.000 2.345 154 S HA -0.257 4.222 4.470 0.014 0.000 0.220 154 S C 2.049 176.654 174.600 0.009 0.000 1.031 154 S CA 4.225 62.433 58.200 0.014 0.000 0.996 154 S CB 0.021 63.230 63.200 0.014 0.000 0.882 154 S HN -0.686 7.639 8.310 0.024 0.000 0.445 155 I N 2.407 122.980 120.570 0.005 0.000 2.208 155 I HA -0.476 3.694 4.170 0.000 0.000 0.245 155 I C 1.833 177.956 176.117 0.010 0.000 1.097 155 I CA 4.560 65.862 61.300 0.003 0.000 1.363 155 I CB -0.206 37.791 38.000 -0.006 0.000 1.051 155 I HN -0.728 7.485 8.210 0.005 0.000 0.413 156 Q N -1.126 118.682 119.800 0.013 0.000 2.187 156 Q HA -0.292 4.057 4.340 0.016 0.000 0.199 156 Q C 2.520 178.528 176.000 0.013 0.000 0.957 156 Q CA 3.152 58.964 55.803 0.015 0.000 0.857 156 Q CB 0.073 28.822 28.738 0.017 0.000 0.929 156 Q HN 0.669 8.828 8.270 0.013 0.119 0.453 157 S N -0.156 115.552 115.700 0.013 0.000 2.414 157 S HA -0.199 4.278 4.470 0.011 0.000 0.227 157 S C 2.025 176.631 174.600 0.010 0.000 1.022 157 S CA 2.687 60.894 58.200 0.011 0.000 0.958 157 S CB -0.123 63.084 63.200 0.012 0.000 0.797 157 S HN 0.316 8.438 8.310 0.013 0.196 0.493 158 A N 1.777 124.603 122.820 0.010 0.000 1.930 158 A HA -0.083 4.241 4.320 0.008 0.000 0.215 158 A C 1.061 178.651 177.584 0.009 0.000 1.176 158 A CA 2.640 54.682 52.037 0.008 0.000 0.632 158 A CB -0.578 18.426 19.000 0.007 0.000 0.819 158 A HN 0.336 8.366 8.150 0.010 0.126 0.445 159 V N -1.417 118.504 119.914 0.011 0.000 2.488 159 V HA -0.409 3.719 4.120 0.013 0.000 0.246 159 V C 1.257 177.358 176.094 0.012 0.000 1.046 159 V CA 2.553 64.861 62.300 0.013 0.000 1.053 159 V CB 0.641 32.475 31.823 0.018 0.000 0.679 159 V HN -0.599 7.598 8.190 0.012 0.000 0.458 160 Q N -1.261 118.546 119.800 0.011 0.000 2.187 160 Q HA -0.260 4.085 4.340 0.009 0.000 0.199 160 Q C 1.883 177.888 176.000 0.008 0.000 0.957 160 Q CA 2.497 58.306 55.803 0.009 0.000 0.857 160 Q CB -0.007 28.737 28.738 0.009 0.000 0.929 160 Q HN -0.341 7.936 8.270 0.011 0.000 0.453 161 K N 0.004 120.408 120.400 0.008 0.000 2.015 161 K HA -0.241 4.083 4.320 0.006 0.000 0.216 161 K C 0.396 176.999 176.600 0.006 0.000 1.052 161 K CA 3.144 59.435 56.287 0.007 0.000 0.937 161 K CB -2.044 30.460 32.500 0.007 0.000 0.719 161 K HN -0.354 7.882 8.250 0.009 0.019 0.446 162 P HA -0.057 4.366 4.420 0.005 0.000 0.214 162 P C -1.079 176.225 177.300 0.006 0.000 1.167 162 P CA 0.275 63.379 63.100 0.006 0.000 0.882 162 P CB 0.634 32.338 31.700 0.007 0.000 0.777 163 A N 0.223 123.047 122.820 0.007 0.000 1.758 163 A HA -0.412 3.913 4.320 0.007 0.000 0.226 163 A C -0.980 176.607 177.584 0.006 0.000 1.327 163 A CA 0.326 52.367 52.037 0.007 0.000 0.681 163 A CB -1.414 17.590 19.000 0.006 0.000 1.173 163 A HN -0.369 7.785 8.150 0.008 0.000 0.234 164 N N 0.000 118.704 118.700 0.006 0.000 1.763 164 N HA 0.000 4.744 4.740 0.006 0.000 0.220 164 N CA 0.000 53.053 53.050 0.006 0.000 0.885 164 N CB 0.000 38.490 38.487 0.005 0.000 1.341 164 N HN 0.000 8.384 8.380 0.007 0.000 0.667