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 1pv3_1_A DATA FIRST_RESID 908 DATA SEQUENCE GSPGISGGGG GIRSNDKVYE NVTGLVKAVI EMSSKIQPAP PEEYVPMVKE DATA SEQUENCE VGLALRTLLA TVDESLPVLP ASTHREIEMA QKLLNSDLAE LINKMKLAQQ DATA SEQUENCE YVMTSLQQEY KKQMLTAAHA LAVDAKNLLD VIDQARLKMI SQSRPH 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 908 G HA2 0.000 nan 3.960 nan 0.000 0.244 908 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 908 G C 0.000 174.841 174.900 -0.098 0.000 0.946 908 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 909 S N 2.408 118.067 115.700 -0.068 0.000 2.422 909 S HA 0.380 4.776 4.470 -0.124 0.000 0.308 909 S C -1.433 173.129 174.600 -0.063 0.000 1.097 909 S CA -2.826 55.326 58.200 -0.080 0.000 1.099 909 S CB 1.576 64.746 63.200 -0.049 0.000 0.976 909 S HN -0.183 8.103 8.310 -0.040 0.000 0.471 910 P HA 0.186 4.580 4.420 -0.043 0.000 0.297 910 P C -1.268 176.008 177.300 -0.041 0.000 1.319 910 P CA -0.699 62.368 63.100 -0.054 0.000 0.810 910 P CB 1.103 32.766 31.700 -0.063 0.000 0.947 911 G N 1.133 109.915 108.800 -0.029 0.000 4.530 911 G HA2 0.046 3.992 3.960 -0.023 0.000 0.284 911 G HA3 0.046 nan 3.960 nan 0.000 0.284 911 G C -0.210 174.680 174.900 -0.016 0.000 1.008 911 G CA 0.463 45.550 45.100 -0.021 0.000 0.770 911 G HN 0.041 8.315 8.290 -0.026 0.000 0.424 912 I N -0.977 119.583 120.570 -0.017 0.000 2.546 912 I HA 0.142 4.305 4.170 -0.011 0.000 0.255 912 I C -0.795 175.315 176.117 -0.011 0.000 1.163 912 I CA -0.109 61.183 61.300 -0.013 0.000 1.457 912 I CB 0.243 38.236 38.000 -0.013 0.000 1.092 912 I HN -0.367 7.831 8.210 -0.020 0.000 0.434 913 S N -1.952 113.740 115.700 -0.013 0.000 2.549 913 S HA 0.230 4.694 4.470 -0.009 0.000 0.280 913 S C 0.590 175.183 174.600 -0.011 0.000 1.109 913 S CA -1.339 56.855 58.200 -0.011 0.000 0.905 913 S CB 2.866 66.060 63.200 -0.010 0.000 1.081 913 S HN -0.360 7.918 8.310 -0.016 0.023 0.477 914 G N 2.377 111.172 108.800 -0.009 0.000 4.314 914 G HA2 0.033 3.988 3.960 -0.009 0.000 0.131 914 G HA3 0.033 3.982 3.960 -0.019 0.000 0.131 914 G C -0.879 174.017 174.900 -0.006 0.000 1.870 914 G CA 0.244 45.339 45.100 -0.008 0.000 0.933 914 G HN 0.311 nan 8.290 nan 0.000 0.294 915 G N 0.575 109.372 108.800 -0.005 0.000 2.297 915 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.209 915 G HA3 -0.138 nan 3.960 nan 0.000 0.209 915 G C 0.433 175.332 174.900 -0.003 0.000 1.267 915 G CA -0.494 44.604 45.100 -0.004 0.000 1.127 915 G HN -0.377 7.910 8.290 -0.006 0.000 0.498 916 G N 2.144 110.943 108.800 -0.002 0.000 3.458 916 G HA2 0.147 4.106 3.960 -0.002 0.000 0.256 916 G HA3 0.147 nan 3.960 nan 0.000 0.256 916 G C -0.429 174.471 174.900 0.000 0.000 0.938 916 G CA -0.518 44.581 45.100 -0.002 0.000 1.890 916 G HN 0.381 8.669 8.290 -0.003 0.000 0.639 917 G N 0.728 109.528 108.800 0.001 0.000 2.247 917 G HA2 -0.096 3.868 3.960 0.006 0.000 0.229 917 G HA3 -0.096 nan 3.960 nan 0.000 0.229 917 G C -1.800 173.101 174.900 0.002 0.000 1.345 917 G CA -0.389 44.713 45.100 0.004 0.000 1.100 917 G HN -0.574 7.643 8.290 -0.000 0.072 0.473 918 G N -2.279 106.522 108.800 0.003 0.000 2.627 918 G HA2 -0.197 3.763 3.960 0.001 0.000 0.214 918 G HA3 -0.197 nan 3.960 nan 0.000 0.214 918 G C -1.282 173.618 174.900 0.000 0.000 1.331 918 G CA -0.754 44.347 45.100 0.000 0.000 0.891 918 G HN -0.175 8.118 8.290 0.005 0.000 0.539 919 I N -4.197 116.371 120.570 -0.003 0.000 2.331 919 I HA 0.224 4.502 4.170 -0.001 -0.109 0.292 919 I C -0.884 175.226 176.117 -0.012 0.000 0.998 919 I CA -1.159 60.138 61.300 -0.005 0.000 1.267 919 I CB 0.587 38.584 38.000 -0.005 0.000 1.386 919 I HN 0.058 8.265 8.210 -0.004 0.000 0.476 920 R N 8.637 129.130 120.500 -0.012 0.000 2.659 920 R HA 0.166 4.487 4.340 -0.031 0.000 0.290 920 R C -1.733 174.555 176.300 -0.020 0.000 1.253 920 R CA 0.189 56.277 56.100 -0.020 0.000 1.010 920 R CB 1.992 32.283 30.300 -0.016 0.000 1.236 920 R HN -0.330 7.936 8.270 -0.006 0.000 0.413 921 S N 3.993 119.672 115.700 -0.035 0.000 4.419 921 S HA 0.037 4.489 4.470 -0.030 0.000 0.161 921 S C -0.335 174.224 174.600 -0.069 0.000 1.008 921 S CA 0.655 58.835 58.200 -0.034 0.000 1.336 921 S CB 1.509 64.703 63.200 -0.009 0.000 1.536 921 S HN 0.282 8.619 8.310 -0.049 -0.056 0.429 922 N N 2.421 121.068 118.700 -0.088 0.000 2.727 922 N HA -0.410 4.242 4.740 -0.147 0.000 0.251 922 N C -1.638 173.828 175.510 -0.074 0.000 1.040 922 N CA 1.229 54.158 53.050 -0.201 0.000 0.712 922 N CB -0.809 37.423 38.487 -0.426 0.000 0.912 922 N HN 0.167 8.879 8.380 -0.056 -0.366 0.545 923 D N -1.739 118.704 120.400 0.072 0.000 2.398 923 D HA -0.025 4.673 4.640 0.097 0.000 0.264 923 D C 1.230 177.683 176.300 0.255 0.000 1.263 923 D CA -0.458 53.618 54.000 0.126 0.000 1.037 923 D CB 1.636 42.477 40.800 0.069 0.000 1.101 923 D HN -0.429 7.972 8.370 0.052 0.000 0.551 924 K N -0.351 120.136 120.400 0.145 0.000 2.218 924 K HA -0.327 4.038 4.320 0.076 0.000 0.205 924 K C 1.544 178.171 176.600 0.045 0.000 1.046 924 K CA 2.581 58.917 56.287 0.083 0.000 0.933 924 K CB -0.611 31.909 32.500 0.034 0.000 0.728 924 K HN 0.433 8.743 8.250 0.099 0.000 0.454 925 V N -3.831 116.124 119.914 0.069 0.000 2.469 925 V HA -0.256 4.051 4.120 0.012 -0.181 0.251 925 V C 2.004 178.132 176.094 0.057 0.000 1.064 925 V CA 2.820 65.148 62.300 0.046 0.000 1.066 925 V CB -1.523 30.328 31.823 0.048 0.000 0.667 925 V HN -0.284 7.927 8.190 0.080 0.027 0.461 926 Y N -0.866 119.430 120.300 -0.007 0.000 2.337 926 Y HA -0.276 4.270 4.550 -0.007 0.000 0.293 926 Y C 1.140 177.038 175.900 -0.004 0.000 1.123 926 Y CA 2.828 60.924 58.100 -0.006 0.000 1.201 926 Y CB -0.206 38.252 38.460 -0.004 0.000 1.011 926 Y HN 0.062 8.361 8.280 0.288 0.154 0.545 927 E N 0.628 120.383 120.200 -0.743 0.000 2.285 927 E HA -0.275 3.450 4.350 -1.042 0.000 0.194 927 E C 2.028 178.432 176.600 -0.326 0.000 0.997 927 E CA 2.193 58.149 56.400 -0.741 0.000 0.845 927 E CB -0.257 29.145 29.700 -0.497 0.000 0.782 927 E HN -0.517 7.558 8.360 -0.273 0.122 0.491 928 N N 0.248 118.835 118.700 -0.189 0.000 2.270 928 N HA -0.206 4.472 4.740 -0.103 0.000 0.181 928 N C 2.149 177.600 175.510 -0.099 0.000 1.016 928 N CA 3.083 56.067 53.050 -0.109 0.000 0.870 928 N CB 0.044 38.494 38.487 -0.061 0.000 0.979 928 N HN 0.290 8.577 8.380 -0.154 0.000 0.431 929 V N 0.862 120.711 119.914 -0.108 0.000 2.719 929 V HA -0.264 3.828 4.120 -0.047 0.000 0.252 929 V C 1.550 177.592 176.094 -0.087 0.000 1.065 929 V CA 3.330 65.589 62.300 -0.068 0.000 1.086 929 V CB -0.920 30.892 31.823 -0.019 0.000 0.700 929 V HN -0.537 7.432 8.190 -0.136 0.139 0.467 930 T N 2.962 117.408 114.554 -0.179 0.000 2.684 930 T HA -0.427 3.874 4.350 -0.080 0.000 0.267 930 T C 1.932 176.579 174.700 -0.089 0.000 1.036 930 T CA 5.525 67.535 62.100 -0.149 0.000 1.148 930 T CB -0.403 68.308 68.868 -0.261 0.000 0.863 930 T HN 0.486 8.349 8.240 -0.297 0.199 0.436 931 G N 0.400 109.140 108.800 -0.099 0.000 2.433 931 G HA2 -0.213 3.717 3.960 -0.049 0.000 0.216 931 G HA3 -0.213 3.710 3.960 -0.062 0.000 0.216 931 G C 0.900 175.779 174.900 -0.036 0.000 1.186 931 G CA 1.814 46.878 45.100 -0.060 0.000 0.779 931 G HN -0.570 7.636 8.290 -0.139 0.000 0.543 932 L N 0.504 121.705 121.223 -0.037 0.000 2.017 932 L HA -0.246 4.085 4.340 -0.014 0.000 0.208 932 L C 2.076 178.941 176.870 -0.008 0.000 1.073 932 L CA 3.059 57.887 54.840 -0.020 0.000 0.745 932 L CB -0.481 41.565 42.059 -0.022 0.000 0.894 932 L HN -0.097 7.992 8.230 -0.052 0.110 0.432 933 V N 0.030 119.939 119.914 -0.009 0.000 2.453 933 V HA -0.409 3.720 4.120 0.015 0.000 0.247 933 V C 2.108 178.213 176.094 0.018 0.000 1.048 933 V CA 4.496 66.802 62.300 0.010 0.000 1.049 933 V CB -0.386 31.445 31.823 0.014 0.000 0.672 933 V HN 0.068 8.137 8.190 -0.020 0.108 0.457 934 K N -0.732 119.672 120.400 0.007 0.000 2.103 934 K HA -0.366 3.965 4.320 0.017 0.000 0.207 934 K C 2.067 178.675 176.600 0.013 0.000 1.048 934 K CA 2.871 59.164 56.287 0.010 0.000 0.930 934 K CB -0.880 31.620 32.500 -0.000 0.000 0.716 934 K HN -0.698 7.549 8.250 -0.006 0.000 0.444 935 A N -0.789 122.037 122.820 0.010 0.000 1.902 935 A HA -0.131 4.199 4.320 0.017 0.000 0.217 935 A C 2.251 179.848 177.584 0.021 0.000 1.181 935 A CA 2.597 54.643 52.037 0.016 0.000 0.623 935 A CB -0.750 18.259 19.000 0.014 0.000 0.818 935 A HN -0.722 7.423 8.150 0.004 0.008 0.443 936 V N -0.420 119.508 119.914 0.022 0.000 2.215 936 V HA -0.593 3.538 4.120 0.019 0.000 0.249 936 V C 2.236 178.345 176.094 0.024 0.000 1.054 936 V CA 4.327 66.643 62.300 0.026 0.000 1.012 936 V CB 0.004 31.854 31.823 0.044 0.000 0.639 936 V HN -0.831 7.281 8.190 0.020 0.090 0.448 937 I N -5.781 114.806 120.570 0.029 0.000 2.353 937 I HA -0.283 3.892 4.170 0.008 0.000 0.248 937 I C 2.256 178.383 176.117 0.016 0.000 1.119 937 I CA 3.300 64.610 61.300 0.018 0.000 1.417 937 I CB -0.514 37.498 38.000 0.020 0.000 1.078 937 I HN -0.866 7.366 8.210 0.037 0.000 0.421 938 E N 0.875 121.087 120.200 0.020 0.000 2.028 938 E HA -0.254 4.106 4.350 0.017 0.000 0.190 938 E C 2.357 178.973 176.600 0.026 0.000 0.984 938 E CA 2.942 59.353 56.400 0.020 0.000 0.800 938 E CB -0.101 29.610 29.700 0.018 0.000 0.758 938 E HN -0.369 8.003 8.360 0.021 0.000 0.448 939 M N -1.506 118.113 119.600 0.031 0.000 2.374 939 M HA -0.196 4.311 4.480 0.045 0.000 0.264 939 M C 1.732 178.066 176.300 0.056 0.000 1.067 939 M CA 1.594 56.921 55.300 0.046 0.000 1.103 939 M CB -0.612 32.021 32.600 0.054 0.000 1.402 939 M HN -0.055 8.146 8.290 0.028 0.105 0.444 940 S N -1.321 114.400 115.700 0.035 0.000 2.387 940 S HA -0.344 4.136 4.470 0.017 0.000 0.230 940 S C 0.781 175.403 174.600 0.037 0.000 1.035 940 S CA 3.534 61.748 58.200 0.023 0.000 1.014 940 S CB -0.339 62.861 63.200 0.001 0.000 0.836 940 S HN -0.379 7.828 8.310 0.027 0.119 0.466 941 S N -0.452 115.267 115.700 0.032 0.000 2.548 941 S HA 0.222 4.712 4.470 0.033 0.000 0.215 941 S C 1.342 175.966 174.600 0.040 0.000 0.976 941 S CA 1.275 59.494 58.200 0.032 0.000 0.908 941 S CB 0.643 63.854 63.200 0.019 0.000 0.781 941 S HN -0.581 7.739 8.310 0.027 0.006 0.519 942 K N 2.508 122.936 120.400 0.048 0.000 2.418 942 K HA -0.094 4.248 4.320 0.036 0.000 0.195 942 K C 1.052 177.689 176.600 0.063 0.000 1.035 942 K CA 2.237 58.552 56.287 0.047 0.000 1.003 942 K CB 0.075 32.600 32.500 0.041 0.000 0.793 942 K HN -0.303 7.761 8.250 0.052 0.217 0.494 943 I N -4.370 116.259 120.570 0.098 0.000 3.444 943 I HA 0.029 4.419 4.170 0.098 -0.161 0.287 943 I C 0.170 176.344 176.117 0.094 0.000 1.302 943 I CA 0.290 61.668 61.300 0.131 0.000 1.368 943 I CB -0.882 37.293 38.000 0.291 0.000 1.048 943 I HN -0.377 7.872 8.210 0.103 0.023 0.487 944 Q N 2.105 121.945 119.800 0.067 0.000 2.033 944 Q HA -0.058 4.316 4.340 0.057 0.000 0.196 944 Q C -0.225 175.797 176.000 0.035 0.000 0.970 944 Q CA 3.436 59.269 55.803 0.049 0.000 0.828 944 Q CB -1.558 27.202 28.738 0.037 0.000 0.895 944 Q HN -0.512 7.592 8.270 0.061 0.203 0.440 945 P HA -0.130 4.299 4.420 0.016 0.000 0.215 945 P C -1.434 175.874 177.300 0.014 0.000 1.157 945 P CA 0.565 63.676 63.100 0.018 0.000 0.863 945 P CB 0.345 32.054 31.700 0.016 0.000 0.787 946 A N -2.524 120.306 122.820 0.015 0.000 2.412 946 A HA 0.426 4.745 4.320 -0.002 0.000 0.334 946 A C -2.015 175.570 177.584 0.002 0.000 1.419 946 A CA -3.133 48.906 52.037 0.002 0.000 0.930 946 A CB 0.163 19.159 19.000 -0.007 0.000 1.149 946 A HN -0.599 7.565 8.150 0.022 0.000 0.515 947 P HA 0.053 4.792 4.420 0.055 -0.287 0.213 947 P C -2.047 175.227 177.300 -0.043 0.000 1.176 947 P CA 1.998 65.108 63.100 0.016 0.000 0.919 947 P CB -1.548 30.161 31.700 0.014 0.000 0.791 948 P HA 0.232 4.369 4.420 -0.472 0.000 0.283 948 P C -1.302 175.809 177.300 -0.315 0.000 1.412 948 P CA -1.001 61.928 63.100 -0.285 0.000 0.912 948 P CB -0.611 30.978 31.700 -0.185 0.000 1.132 949 E N 4.888 124.793 120.200 -0.493 0.000 2.409 949 E HA -0.316 3.947 4.350 -0.145 0.000 0.198 949 E C 0.036 176.451 176.600 -0.309 0.000 1.024 949 E CA 1.119 57.339 56.400 -0.300 0.000 0.861 949 E CB 0.198 29.836 29.700 -0.104 0.000 0.788 949 E HN 0.065 7.994 8.360 -0.718 0.000 0.521 950 E N -6.227 113.680 120.200 -0.488 0.000 3.975 950 E HA -0.394 3.787 4.350 -0.283 0.000 0.342 950 E C -0.291 176.199 176.600 -0.183 0.000 0.677 950 E CA 1.538 57.762 56.400 -0.292 0.000 1.238 950 E CB -1.400 28.221 29.700 -0.132 0.000 1.665 950 E HN 0.036 7.903 8.360 -0.648 0.104 0.429 951 Y N -6.836 113.467 120.300 0.005 0.000 2.853 951 Y HA -0.488 4.230 4.550 0.011 -0.162 0.495 951 Y C 1.984 177.886 175.900 0.003 0.000 1.008 951 Y CA 2.880 60.984 58.100 0.007 0.000 3.072 951 Y CB -2.377 36.090 38.460 0.010 0.000 0.809 951 Y HN -0.019 7.811 8.280 -0.482 0.161 0.556 952 V N -1.349 118.642 119.914 0.129 0.000 2.324 952 V HA -0.334 3.830 4.120 0.073 0.000 0.250 952 V C -0.581 175.542 176.094 0.048 0.000 1.060 952 V CA 5.645 67.986 62.300 0.068 0.000 1.042 952 V CB -3.109 28.734 31.823 0.034 0.000 0.650 952 V HN 0.454 8.621 8.190 0.110 0.088 0.450 953 P HA -0.233 4.196 4.420 0.014 0.000 0.216 953 P C 1.290 178.613 177.300 0.038 0.000 1.154 953 P CA 3.324 66.438 63.100 0.024 0.000 0.865 953 P CB -0.282 31.422 31.700 0.007 0.000 0.789 954 M N -3.063 116.578 119.600 0.067 0.000 2.288 954 M HA -0.269 4.241 4.480 0.050 0.000 0.266 954 M C 1.488 177.821 176.300 0.054 0.000 1.072 954 M CA 2.970 58.312 55.300 0.069 0.000 1.132 954 M CB -0.383 32.281 32.600 0.108 0.000 1.386 954 M HN -0.663 7.587 8.290 0.091 0.095 0.432 955 V N 1.849 121.799 119.914 0.062 0.000 2.380 955 V HA -0.591 3.550 4.120 0.035 0.000 0.251 955 V C 1.413 177.522 176.094 0.026 0.000 1.063 955 V CA 4.876 67.201 62.300 0.041 0.000 1.055 955 V CB -0.904 30.946 31.823 0.044 0.000 0.657 955 V HN 0.634 8.687 8.190 0.086 0.189 0.455 956 K N -1.842 118.572 120.400 0.024 0.000 2.097 956 K HA -0.316 4.010 4.320 0.011 0.000 0.205 956 K C 2.593 179.200 176.600 0.011 0.000 1.050 956 K CA 3.207 59.503 56.287 0.014 0.000 0.938 956 K CB -0.505 32.002 32.500 0.012 0.000 0.718 956 K HN 0.046 8.213 8.250 0.030 0.101 0.442 957 E N -0.586 119.624 120.200 0.016 0.000 2.051 957 E HA -0.194 4.160 4.350 0.005 0.000 0.189 957 E C 2.578 179.181 176.600 0.006 0.000 0.979 957 E CA 2.694 59.100 56.400 0.010 0.000 0.803 957 E CB 0.148 29.858 29.700 0.016 0.000 0.761 957 E HN -0.624 7.571 8.360 0.024 0.180 0.451 958 V N -0.707 119.213 119.914 0.010 0.000 2.725 958 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 958 V C 1.123 177.217 176.094 0.001 0.000 1.058 958 V CA 2.334 64.636 62.300 0.004 0.000 1.080 958 V CB 0.003 31.831 31.823 0.009 0.000 0.713 958 V HN 0.653 8.745 8.190 0.018 0.109 0.465 959 G N -0.216 108.586 108.800 0.005 0.000 2.418 959 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 959 G HA3 -0.325 3.751 3.960 0.005 -0.114 0.217 959 G C 0.785 175.683 174.900 -0.003 0.000 1.158 959 G CA 2.409 47.510 45.100 0.002 0.000 0.771 959 G HN -0.024 8.165 8.290 0.010 0.107 0.545 960 L N 1.382 122.603 121.223 -0.003 0.000 2.083 960 L HA -0.232 4.104 4.340 -0.008 0.000 0.209 960 L C 1.400 178.262 176.870 -0.013 0.000 1.083 960 L CA 2.881 57.717 54.840 -0.008 0.000 0.752 960 L CB -0.304 41.751 42.059 -0.007 0.000 0.899 960 L HN -0.509 7.721 8.230 -0.000 0.000 0.433 961 A N -1.423 121.388 122.820 -0.015 0.000 1.930 961 A HA -0.187 4.115 4.320 -0.029 0.000 0.215 961 A C 1.884 179.453 177.584 -0.025 0.000 1.176 961 A CA 3.068 55.090 52.037 -0.024 0.000 0.632 961 A CB -0.479 18.506 19.000 -0.025 0.000 0.819 961 A HN -0.420 7.589 8.150 -0.011 0.135 0.445 962 L N -5.541 115.671 121.223 -0.018 0.000 2.375 962 L HA 0.056 4.384 4.340 -0.019 0.000 0.215 962 L C 1.459 178.321 176.870 -0.014 0.000 1.108 962 L CA 2.248 57.078 54.840 -0.016 0.000 0.830 962 L CB -0.820 41.232 42.059 -0.013 0.000 0.959 962 L HN 0.095 8.317 8.230 -0.013 0.000 0.457 963 R N -1.438 119.054 120.500 -0.013 0.000 2.093 963 R HA -0.224 4.109 4.340 -0.012 0.000 0.224 963 R C 1.743 178.034 176.300 -0.015 0.000 1.101 963 R CA 3.450 59.542 56.100 -0.012 0.000 0.979 963 R CB -0.655 29.639 30.300 -0.010 0.000 0.877 963 R HN 0.458 8.610 8.270 -0.011 0.111 0.441 964 T N 3.555 118.099 114.554 -0.018 0.000 2.788 964 T HA -0.330 4.009 4.350 -0.018 0.000 0.268 964 T C 1.761 176.448 174.700 -0.022 0.000 1.044 964 T CA 5.010 67.098 62.100 -0.021 0.000 1.139 964 T CB -0.454 68.398 68.868 -0.026 0.000 0.867 964 T HN 0.093 8.212 8.240 -0.018 0.110 0.454 965 L N 2.202 123.412 121.223 -0.022 0.000 2.017 965 L HA -0.066 4.540 4.340 -0.019 -0.278 0.208 965 L C 1.201 178.063 176.870 -0.014 0.000 1.073 965 L CA 3.177 58.006 54.840 -0.019 0.000 0.745 965 L CB -0.328 41.720 42.059 -0.019 0.000 0.894 965 L HN -0.253 7.779 8.230 -0.023 0.184 0.432 966 L N -1.396 119.818 121.223 -0.015 0.000 2.093 966 L HA -0.425 3.907 4.340 -0.014 0.000 0.208 966 L C 1.596 178.455 176.870 -0.018 0.000 1.085 966 L CA 2.986 57.817 54.840 -0.015 0.000 0.755 966 L CB -0.371 41.680 42.059 -0.014 0.000 0.904 966 L HN -0.367 7.647 8.230 -0.015 0.207 0.435 967 A N -2.232 120.577 122.820 -0.018 0.000 1.968 967 A HA -0.229 4.078 4.320 -0.022 0.000 0.217 967 A C 2.026 179.598 177.584 -0.020 0.000 1.169 967 A CA 3.327 55.353 52.037 -0.019 0.000 0.638 967 A CB -0.726 18.264 19.000 -0.017 0.000 0.812 967 A HN 0.733 8.752 8.150 -0.016 0.120 0.446 968 T N 1.496 116.040 114.554 -0.016 0.000 2.857 968 T HA -0.260 4.082 4.350 -0.013 0.000 0.266 968 T C 1.793 176.484 174.700 -0.015 0.000 1.048 968 T CA 4.626 66.719 62.100 -0.012 0.000 1.139 968 T CB -0.247 68.618 68.868 -0.004 0.000 0.874 968 T HN -0.178 7.965 8.240 -0.016 0.087 0.455 969 V N 2.187 122.091 119.914 -0.016 0.000 2.427 969 V HA -0.500 3.609 4.120 -0.019 0.000 0.248 969 V C 0.990 177.061 176.094 -0.039 0.000 1.051 969 V CA 4.536 66.823 62.300 -0.021 0.000 1.048 969 V CB -0.355 31.459 31.823 -0.016 0.000 0.666 969 V HN 0.240 8.422 8.190 -0.014 0.000 0.456 970 D N -0.848 119.529 120.400 -0.038 0.000 2.117 970 D HA -0.264 4.339 4.640 -0.061 0.000 0.198 970 D C 2.729 178.989 176.300 -0.067 0.000 0.982 970 D CA 3.253 57.222 54.000 -0.052 0.000 0.828 970 D CB 0.037 40.814 40.800 -0.038 0.000 0.967 970 D HN 0.114 8.263 8.370 -0.030 0.204 0.464 971 E N 0.033 120.204 120.200 -0.050 0.000 2.204 971 E HA -0.204 4.114 4.350 -0.054 0.000 0.194 971 E C 1.855 178.418 176.600 -0.060 0.000 0.989 971 E CA 2.266 58.636 56.400 -0.049 0.000 0.824 971 E CB -0.268 29.414 29.700 -0.030 0.000 0.756 971 E HN 0.083 8.300 8.360 -0.038 0.121 0.477 972 S N -0.303 115.363 115.700 -0.056 0.000 2.474 972 S HA -0.229 4.215 4.470 -0.044 0.000 0.235 972 S C 1.196 175.732 174.600 -0.107 0.000 0.997 972 S CA 3.352 61.518 58.200 -0.057 0.000 0.949 972 S CB -0.003 63.177 63.200 -0.033 0.000 0.766 972 S HN -0.348 7.712 8.310 -0.047 0.222 0.517 973 L N 1.178 122.303 121.223 -0.163 0.000 2.005 973 L HA -0.052 4.111 4.340 -0.296 0.000 0.207 973 L C -2.168 174.376 176.870 -0.544 0.000 1.072 973 L CA 4.186 58.826 54.840 -0.333 0.000 0.744 973 L CB -0.963 40.920 42.059 -0.294 0.000 0.895 973 L HN -0.509 7.437 8.230 -0.130 0.206 0.433 974 P HA 0.071 4.346 4.420 -0.242 0.000 0.261 974 P C 0.493 177.753 177.300 -0.068 0.000 1.268 974 P CA 0.080 63.060 63.100 -0.199 0.000 0.833 974 P CB 0.268 31.901 31.700 -0.111 0.000 1.231 975 V N -5.177 114.696 119.914 -0.068 0.000 2.788 975 V HA -0.009 4.104 4.120 -0.012 0.000 0.251 975 V C -0.198 175.894 176.094 -0.004 0.000 1.068 975 V CA 1.224 63.510 62.300 -0.024 0.000 1.090 975 V CB 0.136 31.945 31.823 -0.022 0.000 0.710 975 V HN -0.634 7.455 8.190 -0.098 0.043 0.467 976 L N 0.780 122.001 121.223 -0.004 0.000 2.332 976 L HA 0.573 4.917 4.340 0.007 0.000 0.269 976 L C -2.206 174.712 176.870 0.080 0.000 1.016 976 L CA -2.927 51.924 54.840 0.019 0.000 0.809 976 L CB 1.247 43.311 42.059 0.009 0.000 1.280 976 L HN -0.687 7.518 8.230 -0.042 0.000 0.447 977 P HA -0.005 4.372 4.420 -0.071 0.000 0.271 977 P C -0.120 177.124 177.300 -0.094 0.000 1.233 977 P CA 0.119 63.147 63.100 -0.119 0.000 0.795 977 P CB 0.706 32.141 31.700 -0.443 0.000 0.936 978 A N 0.768 123.397 122.820 -0.318 0.000 1.986 978 A HA -0.243 3.064 4.320 -1.687 0.000 0.220 978 A C 1.862 179.245 177.584 -0.334 0.000 1.171 978 A CA 2.607 54.246 52.037 -0.664 0.000 0.640 978 A CB -0.317 18.424 19.000 -0.432 0.000 0.811 978 A HN 0.325 8.315 8.150 -0.266 0.000 0.451 979 S N -3.395 112.206 115.700 -0.165 0.000 2.348 979 S HA -0.332 4.105 4.470 -0.055 0.000 0.221 979 S C 1.738 176.347 174.600 0.016 0.000 1.033 979 S CA 3.055 61.218 58.200 -0.061 0.000 1.010 979 S CB -1.048 62.126 63.200 -0.043 0.000 0.891 979 S HN -0.051 8.108 8.310 -0.208 0.026 0.442 980 T N 3.370 117.952 114.554 0.047 0.000 2.897 980 T HA -0.258 4.119 4.350 0.045 0.000 0.271 980 T C 1.274 176.047 174.700 0.122 0.000 1.084 980 T CA 3.547 65.691 62.100 0.073 0.000 1.123 980 T CB -0.524 68.375 68.868 0.051 0.000 0.865 980 T HN -0.495 7.748 8.240 0.005 0.000 0.496 981 H N 0.570 119.619 119.070 -0.033 0.000 2.353 981 H HA -0.410 4.132 4.556 -0.023 0.000 0.298 981 H C 1.959 177.277 175.328 -0.016 0.000 1.103 981 H CA 3.095 59.128 56.048 -0.024 0.000 1.293 981 H CB 0.044 29.791 29.762 -0.025 0.000 1.372 981 H HN -0.702 7.631 8.280 0.361 0.164 0.501 982 R N -3.345 117.226 120.500 0.119 0.000 2.240 982 R HA -0.094 4.281 4.340 0.060 0.000 0.203 982 R C 2.161 178.482 176.300 0.036 0.000 1.011 982 R CA 2.393 58.530 56.100 0.061 0.000 1.007 982 R CB -0.534 29.790 30.300 0.041 0.000 0.911 982 R HN -0.385 7.922 8.270 0.116 0.032 0.468 983 E N 1.167 121.387 120.200 0.034 0.000 2.152 983 E HA -0.169 4.191 4.350 0.016 0.000 0.192 983 E C 2.114 178.721 176.600 0.010 0.000 0.983 983 E CA 2.740 59.151 56.400 0.019 0.000 0.818 983 E CB -0.525 29.186 29.700 0.018 0.000 0.758 983 E HN -0.498 7.760 8.360 0.046 0.130 0.467 984 I N -0.398 120.176 120.570 0.007 0.000 2.439 984 I HA -0.450 3.713 4.170 -0.011 0.000 0.251 984 I C 1.660 177.772 176.117 -0.008 0.000 1.139 984 I CA 3.767 65.060 61.300 -0.011 0.000 1.438 984 I CB -0.221 37.754 38.000 -0.041 0.000 1.085 984 I HN -0.352 7.769 8.210 0.017 0.099 0.427 985 E N 0.031 120.233 120.200 0.004 0.000 2.038 985 E HA -0.374 3.977 4.350 0.000 0.000 0.195 985 E C 2.462 179.064 176.600 0.003 0.000 1.000 985 E CA 3.080 59.483 56.400 0.006 0.000 0.803 985 E CB -0.466 29.246 29.700 0.020 0.000 0.750 985 E HN -0.281 7.978 8.360 0.016 0.110 0.448 986 M N -0.820 118.783 119.600 0.006 0.000 2.099 986 M HA -0.289 4.192 4.480 0.003 0.000 0.262 986 M C 1.757 178.056 176.300 -0.001 0.000 1.067 986 M CA 3.403 58.705 55.300 0.003 0.000 1.124 986 M CB 0.142 32.745 32.600 0.005 0.000 1.353 986 M HN -0.439 7.857 8.290 0.010 0.000 0.410 987 A N -1.796 121.023 122.820 -0.001 0.000 1.855 987 A HA -0.351 3.966 4.320 -0.004 0.000 0.215 987 A C 1.516 179.096 177.584 -0.006 0.000 1.191 987 A CA 3.352 55.387 52.037 -0.004 0.000 0.613 987 A CB -0.861 18.137 19.000 -0.003 0.000 0.829 987 A HN 0.125 8.275 8.150 0.000 0.000 0.442 988 Q N -3.053 116.742 119.800 -0.008 0.000 2.224 988 Q HA -0.352 3.982 4.340 -0.010 0.000 0.203 988 Q C 2.348 178.343 176.000 -0.009 0.000 0.970 988 Q CA 2.651 58.448 55.803 -0.010 0.000 0.865 988 Q CB -0.434 28.295 28.738 -0.014 0.000 0.922 988 Q HN -0.252 8.013 8.270 -0.008 0.000 0.445 989 K N 0.198 120.594 120.400 -0.007 0.000 2.076 989 K HA -0.244 4.073 4.320 -0.005 0.000 0.204 989 K C 2.220 178.816 176.600 -0.005 0.000 1.051 989 K CA 2.667 58.951 56.287 -0.005 0.000 0.949 989 K CB -0.137 32.361 32.500 -0.003 0.000 0.726 989 K HN -0.796 7.430 8.250 -0.006 0.021 0.443 990 L N 1.317 122.536 121.223 -0.006 0.000 1.971 990 L HA -0.309 4.028 4.340 -0.006 0.000 0.215 990 L C 1.956 178.820 176.870 -0.009 0.000 1.072 990 L CA 3.362 58.198 54.840 -0.007 0.000 0.758 990 L CB -0.215 41.839 42.059 -0.008 0.000 0.889 990 L HN 0.159 8.386 8.230 -0.005 0.000 0.433 991 L N -3.214 118.003 121.223 -0.011 0.000 2.275 991 L HA -0.314 4.017 4.340 -0.015 0.000 0.215 991 L C 0.922 177.786 176.870 -0.010 0.000 1.119 991 L CA 2.583 57.416 54.840 -0.013 0.000 0.790 991 L CB -0.601 41.450 42.059 -0.014 0.000 0.919 991 L HN -0.485 7.739 8.230 -0.010 0.000 0.443 992 N N -0.313 118.382 118.700 -0.008 0.000 2.036 992 N HA -0.414 4.322 4.740 -0.006 0.000 0.195 992 N C 2.140 177.647 175.510 -0.005 0.000 1.037 992 N CA 3.758 56.804 53.050 -0.006 0.000 0.855 992 N CB -0.134 38.350 38.487 -0.006 0.000 1.033 992 N HN -0.462 7.801 8.380 -0.008 0.113 0.423 993 S N -1.340 114.357 115.700 -0.005 0.000 2.436 993 S HA -0.148 4.321 4.470 -0.002 0.000 0.228 993 S C 1.796 176.394 174.600 -0.004 0.000 1.014 993 S CA 2.892 61.090 58.200 -0.003 0.000 0.950 993 S CB -0.141 63.058 63.200 -0.003 0.000 0.784 993 S HN -0.345 7.962 8.310 -0.005 0.000 0.504 994 D N 3.597 123.994 120.400 -0.006 0.000 2.084 994 D HA -0.258 4.378 4.640 -0.007 0.000 0.194 994 D C 1.823 178.120 176.300 -0.005 0.000 0.990 994 D CA 3.606 57.602 54.000 -0.008 0.000 0.826 994 D CB 0.434 41.227 40.800 -0.013 0.000 0.971 994 D HN -0.534 7.738 8.370 -0.007 0.094 0.453 995 L N -0.701 120.519 121.223 -0.005 0.000 2.189 995 L HA -0.422 3.917 4.340 -0.002 0.000 0.214 995 L C 0.954 177.825 176.870 0.001 0.000 1.097 995 L CA 3.356 58.195 54.840 -0.002 0.000 0.764 995 L CB -0.312 41.746 42.059 -0.003 0.000 0.900 995 L HN 0.437 8.549 8.230 -0.007 0.114 0.436 996 A N -2.907 119.914 122.820 0.001 0.000 1.929 996 A HA -0.273 4.050 4.320 0.005 0.000 0.216 996 A C 1.542 179.130 177.584 0.007 0.000 1.176 996 A CA 3.044 55.083 52.037 0.004 0.000 0.628 996 A CB -0.868 18.134 19.000 0.002 0.000 0.816 996 A HN -0.321 7.737 8.150 -0.001 0.091 0.444 997 E N -1.410 118.793 120.200 0.005 0.000 2.216 997 E HA -0.225 4.133 4.350 0.014 0.000 0.192 997 E C 1.924 178.531 176.600 0.011 0.000 0.988 997 E CA 2.003 58.408 56.400 0.009 0.000 0.834 997 E CB -0.293 29.409 29.700 0.003 0.000 0.772 997 E HN -0.512 7.742 8.360 0.002 0.106 0.479 998 L N 0.880 122.106 121.223 0.005 0.000 2.012 998 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 998 L C 1.494 178.369 176.870 0.009 0.000 1.073 998 L CA 3.605 58.447 54.840 0.003 0.000 0.748 998 L CB 0.038 42.097 42.059 -0.000 0.000 0.891 998 L HN -0.114 8.040 8.230 0.003 0.077 0.431 999 I N -2.631 117.948 120.570 0.015 0.000 2.439 999 I HA -0.554 3.631 4.170 0.024 0.000 0.251 999 I C 1.834 177.969 176.117 0.030 0.000 1.139 999 I CA 3.581 64.894 61.300 0.022 0.000 1.438 999 I CB -0.589 37.422 38.000 0.019 0.000 1.085 999 I HN -0.578 7.630 8.210 0.012 0.009 0.427 1000 N N 0.240 118.960 118.700 0.033 0.000 2.142 1000 N HA -0.296 4.461 4.740 0.028 0.000 0.186 1000 N C 2.072 177.642 175.510 0.101 0.000 1.023 1000 N CA 3.715 56.794 53.050 0.047 0.000 0.852 1000 N CB -0.081 38.434 38.487 0.046 0.000 0.998 1000 N HN -0.667 7.640 8.380 0.027 0.089 0.424 1001 K N -0.577 119.899 120.400 0.127 0.000 2.167 1001 K HA -0.122 4.535 4.320 0.562 0.000 0.203 1001 K C 2.095 178.823 176.600 0.213 0.000 1.052 1001 K CA 1.881 58.331 56.287 0.272 0.000 0.956 1001 K CB -0.228 32.330 32.500 0.095 0.000 0.735 1001 K HN -0.526 7.768 8.250 0.074 0.000 0.451 1002 M N -0.076 119.554 119.600 0.050 0.000 2.279 1002 M HA -0.362 3.992 4.480 -0.210 0.000 0.264 1002 M C 1.345 177.683 176.300 0.064 0.000 1.062 1002 M CA 3.839 59.115 55.300 -0.040 0.000 1.099 1002 M CB -0.151 32.439 32.600 -0.015 0.000 1.394 1002 M HN -0.173 8.125 8.290 0.043 0.017 0.426 1003 K N -0.309 120.116 120.400 0.042 0.000 2.007 1003 K HA -0.191 4.164 4.320 0.058 0.000 0.206 1003 K C 2.443 178.991 176.600 -0.086 0.000 1.047 1003 K CA 2.826 59.118 56.287 0.009 0.000 0.937 1003 K CB -0.482 32.005 32.500 -0.021 0.000 0.718 1003 K HN -0.470 7.689 8.250 0.047 0.119 0.438 1004 L N -2.680 118.371 121.223 -0.286 0.000 2.478 1004 L HA -0.160 4.041 4.340 -0.466 -0.140 0.223 1004 L C 1.708 178.264 176.870 -0.523 0.000 1.140 1004 L CA 1.817 56.278 54.840 -0.632 0.000 0.842 1004 L CB -0.681 40.620 42.059 -1.262 0.000 0.953 1004 L HN -0.695 7.396 8.230 -0.232 0.000 0.452 1005 A N 0.052 122.776 122.820 -0.160 0.000 1.854 1005 A HA -0.329 4.086 4.320 0.122 -0.022 0.214 1005 A C 1.177 178.971 177.584 0.350 0.000 1.192 1005 A CA 3.312 55.449 52.037 0.166 0.000 0.611 1005 A CB -0.529 18.548 19.000 0.128 0.000 0.832 1005 A HN -0.461 7.480 8.150 -0.078 0.163 0.442 1006 Q N -2.613 117.447 119.800 0.432 0.000 2.172 1006 Q HA -0.331 3.989 4.340 -0.032 0.000 0.200 1006 Q C 3.092 179.110 176.000 0.030 0.000 0.964 1006 Q CA 2.369 58.214 55.803 0.070 0.000 0.855 1006 Q CB -0.675 27.986 28.738 -0.128 0.000 0.918 1006 Q HN -0.572 8.079 8.270 0.634 0.000 0.444 1007 Q N 2.628 122.423 119.800 -0.009 0.000 2.061 1007 Q HA -0.251 4.084 4.340 -0.010 0.000 0.204 1007 Q C 1.008 177.110 176.000 0.170 0.000 0.984 1007 Q CA 2.693 58.470 55.803 -0.043 0.000 0.846 1007 Q CB 0.049 28.637 28.738 -0.251 0.000 0.902 1007 Q HN -0.376 7.803 8.270 -0.028 0.074 0.421 1008 Y N -2.506 117.761 120.300 -0.055 0.000 2.722 1008 Y HA 0.310 4.846 4.550 -0.023 0.000 0.314 1008 Y C -0.040 175.867 175.900 0.012 0.000 1.008 1008 Y CA -3.530 54.554 58.100 -0.027 0.000 1.294 1008 Y CB -1.327 37.114 38.460 -0.032 0.000 1.231 1008 Y HN -0.418 7.860 8.280 -0.002 0.000 0.558 1009 V N 0.742 120.755 119.914 0.166 0.000 2.660 1009 V HA -0.374 3.936 4.120 0.185 -0.079 0.257 1009 V C 0.286 176.431 176.094 0.086 0.000 1.088 1009 V CA 2.485 64.859 62.300 0.124 0.000 1.106 1009 V CB 0.370 32.207 31.823 0.023 0.000 0.686 1009 V HN -0.615 7.444 8.190 0.140 0.215 0.481 1010 M N -2.024 117.615 119.600 0.065 0.000 2.346 1010 M HA -0.236 4.252 4.480 0.012 0.000 0.263 1010 M C -0.031 176.283 176.300 0.022 0.000 1.064 1010 M CA 2.184 57.495 55.300 0.019 0.000 1.083 1010 M CB -0.190 32.394 32.600 -0.026 0.000 1.399 1010 M HN -0.034 8.272 8.290 0.085 0.035 0.435 1011 T N -5.028 109.564 114.554 0.062 0.000 2.564 1011 T HA 0.324 4.698 4.350 0.039 0.000 0.265 1011 T C 0.172 174.937 174.700 0.108 0.000 0.908 1011 T CA -1.337 60.799 62.100 0.061 0.000 1.166 1011 T CB 0.829 69.712 68.868 0.024 0.000 1.497 1011 T HN -0.324 7.782 8.240 0.107 0.198 0.484 1012 S N 1.320 117.085 115.700 0.109 0.000 2.383 1012 S HA -0.355 4.173 4.470 0.096 0.000 0.229 1012 S C 1.617 176.329 174.600 0.185 0.000 1.030 1012 S CA 3.296 61.569 58.200 0.122 0.000 1.002 1012 S CB -0.841 62.422 63.200 0.105 0.000 0.829 1012 S HN 0.215 8.578 8.310 0.088 0.000 0.467 1013 L N 1.041 122.419 121.223 0.259 0.000 2.043 1013 L HA -0.361 4.354 4.340 0.625 0.000 0.212 1013 L C 1.754 178.820 176.870 0.326 0.000 1.075 1013 L CA 2.366 57.444 54.840 0.397 0.000 0.752 1013 L CB -1.020 41.155 42.059 0.194 0.000 0.891 1013 L HN -0.111 8.268 8.230 0.248 0.000 0.432 1014 Q N -0.433 119.510 119.800 0.239 0.000 2.045 1014 Q HA -0.432 4.166 4.340 0.332 -0.059 0.206 1014 Q C 2.379 178.496 176.000 0.194 0.000 0.991 1014 Q CA 3.441 59.398 55.803 0.256 0.000 0.851 1014 Q CB -0.202 28.668 28.738 0.219 0.000 0.911 1014 Q HN -0.059 8.220 8.270 0.211 0.118 0.418 1015 Q N -1.910 117.976 119.800 0.145 0.000 2.083 1015 Q HA -0.250 4.139 4.340 0.082 0.000 0.198 1015 Q C 2.574 178.609 176.000 0.058 0.000 0.969 1015 Q CA 2.708 58.564 55.803 0.088 0.000 0.838 1015 Q CB -0.559 28.220 28.738 0.068 0.000 0.900 1015 Q HN -0.552 7.805 8.270 0.144 0.000 0.436 1016 E N 0.850 121.097 120.200 0.078 0.000 2.016 1016 E HA -0.302 4.032 4.350 -0.028 0.000 0.190 1016 E C 2.209 178.775 176.600 -0.056 0.000 0.985 1016 E CA 2.642 59.044 56.400 0.003 0.000 0.802 1016 E CB 0.156 29.858 29.700 0.003 0.000 0.762 1016 E HN 0.067 8.501 8.360 0.124 0.000 0.448 1017 Y N -1.815 118.471 120.300 -0.024 0.000 2.274 1017 Y HA -0.365 4.158 4.550 -0.044 0.000 0.290 1017 Y C 2.596 178.419 175.900 -0.128 0.000 1.145 1017 Y CA 3.504 61.570 58.100 -0.056 0.000 1.203 1017 Y CB 0.112 38.551 38.460 -0.034 0.000 0.984 1017 Y HN 0.486 8.833 8.280 0.321 0.125 0.533 1018 K N -1.574 118.807 120.400 -0.032 0.000 2.228 1018 K HA -0.228 3.895 4.320 -0.330 0.000 0.202 1018 K C 1.880 178.408 176.600 -0.120 0.000 1.051 1018 K CA 1.958 58.119 56.287 -0.211 0.000 0.960 1018 K CB -0.864 31.470 32.500 -0.278 0.000 0.743 1018 K HN -0.350 7.891 8.250 0.039 0.032 0.458 1019 K N 0.515 120.873 120.400 -0.071 0.000 2.007 1019 K HA -0.228 4.058 4.320 -0.057 0.000 0.206 1019 K C 2.665 179.224 176.600 -0.069 0.000 1.047 1019 K CA 2.692 58.942 56.287 -0.062 0.000 0.937 1019 K CB -0.530 31.940 32.500 -0.050 0.000 0.718 1019 K HN -0.571 7.539 8.250 -0.049 0.111 0.438 1020 Q N -0.322 119.422 119.800 -0.093 0.000 2.197 1020 Q HA -0.396 3.896 4.340 -0.081 0.000 0.207 1020 Q C 2.482 178.444 176.000 -0.064 0.000 0.984 1020 Q CA 3.053 58.797 55.803 -0.097 0.000 0.869 1020 Q CB -0.193 28.438 28.738 -0.177 0.000 0.906 1020 Q HN 0.151 8.355 8.270 -0.111 0.000 0.426 1021 M N 0.718 120.275 119.600 -0.072 0.000 2.099 1021 M HA -0.258 4.194 4.480 -0.047 0.000 0.262 1021 M C 1.738 178.009 176.300 -0.049 0.000 1.067 1021 M CA 3.461 58.717 55.300 -0.073 0.000 1.124 1021 M CB 0.397 32.901 32.600 -0.160 0.000 1.353 1021 M HN -0.010 8.060 8.290 -0.086 0.169 0.410 1022 L N -4.763 116.431 121.223 -0.048 0.000 2.554 1022 L HA -0.023 4.315 4.340 -0.002 0.000 0.226 1022 L C 1.638 178.526 176.870 0.030 0.000 1.137 1022 L CA 2.400 57.234 54.840 -0.010 0.000 0.863 1022 L CB -0.339 41.709 42.059 -0.019 0.000 0.985 1022 L HN 0.220 8.232 8.230 -0.068 0.177 0.451 1023 T N 3.806 118.366 114.554 0.009 0.000 2.809 1023 T HA -0.212 4.183 4.350 0.075 0.000 0.260 1023 T C 1.637 176.368 174.700 0.052 0.000 1.039 1023 T CA 4.804 66.927 62.100 0.038 0.000 1.141 1023 T CB -0.175 68.690 68.868 -0.005 0.000 0.869 1023 T HN 0.324 8.315 8.240 -0.021 0.235 0.437 1024 A N 0.265 123.094 122.820 0.014 0.000 2.066 1024 A HA -0.145 4.180 4.320 0.008 0.000 0.218 1024 A C 1.318 178.908 177.584 0.010 0.000 1.157 1024 A CA 2.423 54.465 52.037 0.007 0.000 0.670 1024 A CB -1.075 17.922 19.000 -0.004 0.000 0.804 1024 A HN 0.341 8.381 8.150 -0.004 0.107 0.453 1025 A N -1.520 121.312 122.820 0.021 0.000 2.021 1025 A HA -0.231 4.094 4.320 0.008 0.000 0.216 1025 A C 0.779 178.396 177.584 0.055 0.000 1.163 1025 A CA 2.344 54.396 52.037 0.024 0.000 0.676 1025 A CB -0.380 18.630 19.000 0.017 0.000 0.818 1025 A HN 0.247 8.256 8.150 0.021 0.154 0.453 1026 H N 0.505 119.564 119.070 -0.018 0.000 2.502 1026 H HA -0.105 4.445 4.556 -0.009 0.000 0.283 1026 H C 1.714 177.036 175.328 -0.010 0.000 1.015 1026 H CA 3.143 59.183 56.048 -0.013 0.000 1.298 1026 H CB 0.547 30.301 29.762 -0.014 0.000 1.411 1026 H HN 0.391 8.535 8.280 0.151 0.227 0.556 1027 A N 0.296 123.099 122.820 -0.028 0.000 1.898 1027 A HA -0.224 4.034 4.320 -0.103 0.000 0.216 1027 A C 1.721 179.262 177.584 -0.073 0.000 1.181 1027 A CA 3.133 55.131 52.037 -0.066 0.000 0.620 1027 A CB -0.760 18.228 19.000 -0.019 0.000 0.819 1027 A HN 0.585 8.551 8.150 0.046 0.212 0.442 1028 L N -1.425 119.772 121.223 -0.043 0.000 1.989 1028 L HA -0.486 3.834 4.340 -0.034 0.000 0.211 1028 L C 2.298 179.132 176.870 -0.060 0.000 1.071 1028 L CA 2.894 57.712 54.840 -0.038 0.000 0.749 1028 L CB -0.552 41.497 42.059 -0.017 0.000 0.890 1028 L HN 0.375 8.388 8.230 -0.020 0.205 0.431 1029 A N -1.754 121.018 122.820 -0.081 0.000 1.908 1029 A HA -0.354 3.932 4.320 -0.056 0.000 0.218 1029 A C 2.185 179.668 177.584 -0.168 0.000 1.181 1029 A CA 3.096 55.069 52.037 -0.107 0.000 0.627 1029 A CB -0.804 18.140 19.000 -0.093 0.000 0.818 1029 A HN 0.559 8.487 8.150 -0.056 0.189 0.445 1030 V N -0.865 118.888 119.914 -0.269 0.000 2.270 1030 V HA -0.575 3.401 4.120 -0.240 0.000 0.245 1030 V C 1.738 177.764 176.094 -0.113 0.000 1.043 1030 V CA 4.632 66.793 62.300 -0.232 0.000 1.014 1030 V CB -0.041 31.628 31.823 -0.257 0.000 0.645 1030 V HN 0.161 7.953 8.190 -0.309 0.213 0.447 1031 D N -0.402 119.945 120.400 -0.088 0.000 2.234 1031 D HA -0.118 4.495 4.640 -0.045 0.000 0.205 1031 D C 2.159 178.437 176.300 -0.037 0.000 0.962 1031 D CA 3.263 57.233 54.000 -0.050 0.000 0.855 1031 D CB -0.213 40.563 40.800 -0.039 0.000 0.951 1031 D HN 0.428 8.621 8.370 -0.099 0.118 0.500 1032 A N 0.006 122.803 122.820 -0.040 0.000 2.015 1032 A HA -0.188 4.123 4.320 -0.015 0.000 0.219 1032 A C 2.057 179.635 177.584 -0.011 0.000 1.163 1032 A CA 3.032 55.056 52.037 -0.022 0.000 0.646 1032 A CB -0.590 18.397 19.000 -0.022 0.000 0.806 1032 A HN 0.497 8.502 8.150 -0.054 0.113 0.448 1033 K N -0.998 119.388 120.400 -0.023 0.000 2.007 1033 K HA -0.260 4.068 4.320 0.012 0.000 0.206 1033 K C 1.806 178.401 176.600 -0.008 0.000 1.047 1033 K CA 2.560 58.841 56.287 -0.010 0.000 0.937 1033 K CB -0.163 32.322 32.500 -0.026 0.000 0.718 1033 K HN -0.282 7.848 8.250 -0.046 0.092 0.438 1034 N N 0.243 118.930 118.700 -0.021 0.000 2.039 1034 N HA -0.245 4.488 4.740 -0.012 0.000 0.193 1034 N C 2.546 178.051 175.510 -0.008 0.000 1.044 1034 N CA 2.968 56.008 53.050 -0.016 0.000 0.847 1034 N CB -0.270 38.203 38.487 -0.023 0.000 1.030 1034 N HN -0.065 8.114 8.380 -0.035 0.180 0.422 1035 L N -1.885 119.332 121.223 -0.009 0.000 2.083 1035 L HA -0.269 4.068 4.340 -0.004 0.000 0.209 1035 L C 1.786 178.657 176.870 0.002 0.000 1.083 1035 L CA 2.387 57.224 54.840 -0.004 0.000 0.752 1035 L CB -1.317 40.738 42.059 -0.007 0.000 0.899 1035 L HN 0.645 8.730 8.230 -0.015 0.136 0.433 1036 L N -0.361 120.867 121.223 0.008 0.000 2.027 1036 L HA -0.416 3.935 4.340 0.017 0.000 0.206 1036 L C 1.437 178.317 176.870 0.016 0.000 1.074 1036 L CA 3.174 58.026 54.840 0.020 0.000 0.745 1036 L CB -0.431 41.651 42.059 0.038 0.000 0.898 1036 L HN -0.736 7.497 8.230 0.005 0.000 0.433 1037 D N -0.966 119.441 120.400 0.011 0.000 2.228 1037 D HA -0.360 4.284 4.640 0.005 0.000 0.203 1037 D C 2.323 178.626 176.300 0.005 0.000 0.988 1037 D CA 3.824 57.827 54.000 0.005 0.000 0.864 1037 D CB 0.087 40.887 40.800 0.001 0.000 0.928 1037 D HN 0.218 8.488 8.370 0.010 0.106 0.469 1038 V N -1.268 118.648 119.914 0.005 0.000 2.719 1038 V HA -0.360 3.763 4.120 0.005 0.000 0.252 1038 V C 1.751 177.850 176.094 0.007 0.000 1.065 1038 V CA 3.460 65.763 62.300 0.005 0.000 1.086 1038 V CB 0.146 31.971 31.823 0.003 0.000 0.700 1038 V HN -0.081 8.011 8.190 0.004 0.100 0.467 1039 I N 1.628 122.203 120.570 0.008 0.000 2.703 1039 I HA -0.340 3.835 4.170 0.008 0.000 0.259 1039 I C 1.319 177.442 176.117 0.010 0.000 1.151 1039 I CA 2.870 64.175 61.300 0.009 0.000 1.470 1039 I CB -0.121 37.883 38.000 0.007 0.000 1.112 1039 I HN -0.252 7.852 8.210 0.008 0.111 0.437 1040 D N 1.236 121.642 120.400 0.009 0.000 2.123 1040 D HA -0.268 4.376 4.640 0.005 0.000 0.196 1040 D C 2.616 178.920 176.300 0.006 0.000 0.992 1040 D CA 4.202 58.205 54.000 0.005 0.000 0.833 1040 D CB -0.179 40.621 40.800 0.000 0.000 0.954 1040 D HN 0.378 8.644 8.370 0.011 0.110 0.455 1041 Q N -0.473 119.332 119.800 0.007 0.000 2.030 1041 Q HA -0.396 3.949 4.340 0.008 0.000 0.204 1041 Q C 2.187 178.195 176.000 0.014 0.000 0.986 1041 Q CA 3.103 58.912 55.803 0.009 0.000 0.843 1041 Q CB 0.162 28.905 28.738 0.008 0.000 0.904 1041 Q HN 0.326 8.461 8.270 0.006 0.139 0.420 1042 A N -0.858 121.971 122.820 0.015 0.000 1.892 1042 A HA -0.316 4.017 4.320 0.021 0.000 0.218 1042 A C 1.976 179.574 177.584 0.024 0.000 1.188 1042 A CA 3.109 55.157 52.037 0.019 0.000 0.631 1042 A CB -0.668 18.342 19.000 0.016 0.000 0.822 1042 A HN 0.283 8.225 8.150 0.012 0.215 0.447 1043 R N -2.844 117.669 120.500 0.021 0.000 2.066 1043 R HA -0.215 4.140 4.340 0.025 0.000 0.232 1043 R C 2.533 178.855 176.300 0.036 0.000 1.131 1043 R CA 2.730 58.845 56.100 0.025 0.000 0.955 1043 R CB -0.412 29.899 30.300 0.019 0.000 0.851 1043 R HN -0.110 8.157 8.270 0.016 0.013 0.432 1044 L N -0.927 120.312 121.223 0.028 0.000 2.209 1044 L HA -0.099 4.263 4.340 0.036 0.000 0.207 1044 L C 2.149 179.040 176.870 0.035 0.000 1.094 1044 L CA 2.400 57.258 54.840 0.030 0.000 0.790 1044 L CB -0.192 41.877 42.059 0.017 0.000 0.932 1044 L HN -0.689 7.553 8.230 0.021 0.000 0.447 1045 K N 0.129 120.548 120.400 0.032 0.000 2.148 1045 K HA -0.283 4.053 4.320 0.027 0.000 0.204 1045 K C 1.877 178.507 176.600 0.049 0.000 1.050 1045 K CA 2.840 59.146 56.287 0.032 0.000 0.942 1045 K CB -0.099 32.415 32.500 0.024 0.000 0.724 1045 K HN 0.550 8.707 8.250 0.027 0.110 0.446 1046 M N -3.927 115.710 119.600 0.063 0.000 2.319 1046 M HA -0.154 4.380 4.480 0.090 0.000 0.265 1046 M C 1.727 178.146 176.300 0.198 0.000 1.068 1046 M CA 1.419 56.779 55.300 0.101 0.000 1.118 1046 M CB -0.472 32.164 32.600 0.060 0.000 1.395 1046 M HN -0.273 8.048 8.290 0.051 0.000 0.435 1047 I N -3.894 116.766 120.570 0.150 0.000 2.500 1047 I HA -0.140 4.144 4.170 0.189 0.000 0.252 1047 I C 1.730 177.874 176.117 0.045 0.000 1.142 1047 I CA 0.390 61.767 61.300 0.127 0.000 1.451 1047 I CB -0.464 37.588 38.000 0.088 0.000 1.093 1047 I HN -0.717 7.448 8.210 0.103 0.107 0.430 1048 S N -2.218 113.507 115.700 0.041 0.000 2.522 1048 S HA -0.113 4.360 4.470 0.005 0.000 0.227 1048 S C 0.060 174.669 174.600 0.016 0.000 0.986 1048 S CA 1.411 59.622 58.200 0.018 0.000 0.929 1048 S CB 0.291 63.501 63.200 0.017 0.000 0.769 1048 S HN -0.095 8.050 8.310 0.051 0.195 0.529 1049 Q N -0.153 119.669 119.800 0.036 0.000 2.306 1049 Q HA 0.089 4.442 4.340 0.021 0.000 0.241 1049 Q C -0.416 175.593 176.000 0.015 0.000 0.948 1049 Q CA 0.290 56.114 55.803 0.034 0.000 0.886 1049 Q CB 1.193 29.966 28.738 0.057 0.000 1.227 1049 Q HN -0.819 7.295 8.270 0.062 0.193 0.457 1050 S N 1.149 116.854 115.700 0.008 0.000 2.545 1050 S HA 0.008 4.460 4.470 -0.030 0.000 0.232 1050 S C 1.002 175.605 174.600 0.005 0.000 1.070 1050 S CA 0.974 59.169 58.200 -0.009 0.000 0.923 1050 S CB 0.423 63.616 63.200 -0.011 0.000 0.806 1050 S HN 0.177 8.494 8.310 0.012 0.000 0.506 1051 R N 0.506 121.016 120.500 0.016 0.000 2.052 1051 R HA 0.140 4.487 4.340 0.011 0.000 0.224 1051 R C -1.424 174.895 176.300 0.032 0.000 1.165 1051 R CA 0.618 56.728 56.100 0.017 0.000 0.939 1051 R CB -1.767 28.541 30.300 0.012 0.000 0.834 1051 R HN -0.073 8.206 8.270 0.016 0.000 0.435 1052 P HA 0.272 4.716 4.420 0.039 0.000 0.301 1052 P C -1.538 175.825 177.300 0.105 0.000 1.338 1052 P CA -0.333 62.796 63.100 0.047 0.000 0.834 1052 P CB 0.603 32.315 31.700 0.019 0.000 0.967 1053 H N 0.000 119.058 119.070 -0.020 0.000 2.539 1053 H HA 0.000 4.550 4.556 -0.009 0.000 0.296 1053 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 1053 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 1053 H HN 0.000 8.341 8.280 0.101 0.000 0.496