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 2klm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA 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 4.464 4.480 -0.026 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 1.230 121.618 120.400 -0.019 0.000 2.234 2 K HA 0.441 4.763 4.320 0.003 0.000 0.263 2 K C -0.828 175.765 176.600 -0.012 0.000 1.006 2 K CA -1.079 55.198 56.287 -0.016 0.000 0.854 2 K CB 3.296 35.771 32.500 -0.041 0.000 1.497 2 K HN -0.135 8.097 8.250 -0.030 0.000 0.417 3 K N -0.482 119.900 120.400 -0.030 0.000 2.476 3 K HA -0.191 4.243 4.320 0.191 0.000 0.263 3 K C 0.400 176.715 176.600 -0.474 0.000 1.086 3 K CA 0.199 56.443 56.287 -0.071 0.000 0.880 3 K CB -0.147 32.322 32.500 -0.052 0.000 1.128 3 K HN -0.053 8.179 8.250 -0.030 0.000 0.497 4 V N 0.295 119.447 119.914 -1.270 0.000 2.644 4 V HA -0.361 2.975 4.120 -1.531 -0.135 0.303 4 V C 0.336 176.131 176.094 -0.498 0.000 1.058 4 V CA 1.696 63.236 62.300 -1.267 0.000 1.228 4 V CB 0.068 31.270 31.823 -1.036 0.000 0.861 4 V HN 0.070 7.434 8.190 -1.377 0.000 0.484 5 V N 5.114 124.827 119.914 -0.335 0.000 3.570 5 V HA 0.369 4.380 4.120 -0.181 0.000 0.257 5 V C -0.610 175.398 176.094 -0.142 0.000 1.272 5 V CA -0.517 61.666 62.300 -0.195 0.000 1.079 5 V CB 0.816 32.545 31.823 -0.157 0.000 0.829 5 V HN 0.296 8.283 8.190 -0.338 0.000 0.454 6 A N 1.647 124.394 122.820 -0.122 0.000 2.408 6 A HA 0.381 4.667 4.320 -0.055 0.000 0.295 6 A C -2.995 174.565 177.584 -0.040 0.000 1.040 6 A CA -0.397 51.611 52.037 -0.047 0.000 0.707 6 A CB 3.041 22.072 19.000 0.053 0.000 1.235 6 A HN -0.265 7.791 8.150 -0.156 0.000 0.418 7 V N 4.985 124.876 119.914 -0.038 0.000 2.349 7 V HA 0.571 4.867 4.120 -0.016 -0.185 0.284 7 V C -1.258 174.814 176.094 -0.037 0.000 1.014 7 V CA -2.734 59.547 62.300 -0.031 0.000 0.826 7 V CB 2.035 33.836 31.823 -0.037 0.000 1.009 7 V HN 0.379 8.545 8.190 -0.040 0.000 0.431 8 V N 10.949 130.835 119.914 -0.048 0.000 2.276 8 V HA -0.009 4.073 4.120 -0.063 0.000 0.249 8 V C -1.606 174.428 176.094 -0.099 0.000 1.160 8 V CA -0.549 61.704 62.300 -0.078 0.000 1.042 8 V CB -0.873 30.882 31.823 -0.114 0.000 1.224 8 V HN 0.352 8.416 8.190 -0.035 0.105 0.496 9 K N 8.859 129.214 120.400 -0.075 0.000 2.316 9 K HA 0.121 4.542 4.320 -0.089 -0.154 0.289 9 K C -0.837 175.717 176.600 -0.076 0.000 1.070 9 K CA 0.117 56.360 56.287 -0.074 0.000 0.928 9 K CB 0.304 32.775 32.500 -0.048 0.000 1.039 9 K HN -0.297 7.918 8.250 -0.059 0.000 0.480 10 L N 0.932 122.100 121.223 -0.092 0.000 3.176 10 L HA 0.294 4.601 4.340 -0.056 0.000 0.294 10 L C -2.200 174.621 176.870 -0.082 0.000 0.981 10 L CA -0.586 54.207 54.840 -0.077 0.000 1.015 10 L CB 1.448 43.458 42.059 -0.081 0.000 1.591 10 L HN 0.604 8.767 8.230 -0.112 0.000 0.371 11 Q N -0.736 119.029 119.800 -0.057 0.000 2.212 11 Q HA 0.225 4.547 4.340 -0.030 0.000 0.238 11 Q C -0.829 175.141 176.000 -0.050 0.000 0.955 11 Q CA -0.290 55.491 55.803 -0.037 0.000 0.906 11 Q CB 1.029 29.761 28.738 -0.011 0.000 1.215 11 Q HN 0.075 8.316 8.270 -0.049 0.000 0.478 12 L N 0.427 121.641 121.223 -0.014 0.000 2.526 12 L HA 0.521 4.831 4.340 -0.050 0.000 0.263 12 L C -2.850 174.092 176.870 0.121 0.000 0.943 12 L CA -2.778 52.046 54.840 -0.027 0.000 0.859 12 L CB 4.510 46.450 42.059 -0.197 0.000 1.313 12 L HN -0.029 8.217 8.230 0.027 0.000 0.406 13 P HA 0.268 4.902 4.420 0.153 -0.122 0.287 13 P C -0.945 176.566 177.300 0.352 0.000 1.307 13 P CA -1.732 61.485 63.100 0.195 0.000 0.777 13 P CB -0.266 31.508 31.700 0.124 0.000 0.883 14 A N 4.410 127.390 122.820 0.268 0.000 2.565 14 A HA -0.323 3.996 4.320 -0.002 0.000 0.237 14 A C 0.840 178.455 177.584 0.052 0.000 1.053 14 A CA 0.980 53.073 52.037 0.092 0.000 0.755 14 A CB 0.264 19.250 19.000 -0.023 0.000 0.980 14 A HN 0.085 8.232 8.150 0.196 0.121 0.506 15 G N 3.565 112.331 108.800 -0.058 0.000 2.578 15 G HA2 -0.453 3.484 3.960 -0.039 0.000 0.284 15 G HA3 -0.453 3.491 3.960 -0.027 0.000 0.284 15 G C -0.879 174.084 174.900 0.105 0.000 1.283 15 G CA 0.293 45.392 45.100 -0.003 0.000 0.944 15 G HN 0.101 8.203 8.290 -0.312 0.000 0.558 16 K N -1.846 118.594 120.400 0.066 0.000 2.905 16 K HA -0.391 3.960 4.320 0.053 0.000 0.256 16 K C -1.297 175.365 176.600 0.104 0.000 1.008 16 K CA 0.802 57.132 56.287 0.072 0.000 0.752 16 K CB -0.643 31.896 32.500 0.065 0.000 1.216 16 K HN 0.340 8.611 8.250 0.035 0.000 0.479 17 A N -2.002 120.904 122.820 0.143 0.000 2.282 17 A HA 0.131 4.529 4.320 0.130 0.000 0.319 17 A C -1.466 176.181 177.584 0.105 0.000 1.121 17 A CA 0.278 52.411 52.037 0.161 0.000 0.836 17 A CB 2.108 21.289 19.000 0.303 0.000 1.146 17 A HN -0.096 8.071 8.150 0.136 0.064 0.494 18 T N -1.483 113.123 114.554 0.087 0.000 2.733 18 T HA 0.140 4.528 4.350 0.064 0.000 0.312 18 T C -1.829 172.906 174.700 0.059 0.000 1.590 18 T CA -1.708 60.430 62.100 0.064 0.000 1.005 18 T CB -0.230 68.665 68.868 0.046 0.000 1.528 18 T HN -0.661 7.631 8.240 0.087 0.000 0.496 19 P HA -0.032 4.416 4.420 0.046 0.000 0.290 19 P C -1.488 175.827 177.300 0.025 0.000 1.584 19 P CA 0.073 63.195 63.100 0.038 0.000 0.813 19 P CB -1.703 30.015 31.700 0.029 0.000 1.775 20 A N -0.275 122.561 122.820 0.026 0.000 3.292 20 A HA 0.331 4.655 4.320 0.008 0.000 0.231 20 A C -2.419 175.170 177.584 0.009 0.000 0.952 20 A CA -1.497 50.548 52.037 0.014 0.000 1.044 20 A CB -0.088 18.921 19.000 0.015 0.000 1.236 20 A HN 0.162 8.189 8.150 0.036 0.145 0.525 21 P HA 0.328 4.745 4.420 -0.005 0.000 0.278 21 P C -1.550 175.733 177.300 -0.028 0.000 1.266 21 P CA -1.688 61.404 63.100 -0.013 0.000 0.807 21 P CB -0.455 31.231 31.700 -0.023 0.000 1.094 22 P HA -0.144 4.261 4.420 -0.025 0.000 0.222 22 P C -0.031 177.242 177.300 -0.045 0.000 1.147 22 P CA 1.151 64.230 63.100 -0.035 0.000 0.790 22 P CB 0.131 31.809 31.700 -0.038 0.000 0.780 23 V N -1.663 118.210 119.914 -0.068 0.000 2.278 23 V HA -0.158 3.926 4.120 -0.060 0.000 0.238 23 V C 1.423 177.478 176.094 -0.065 0.000 1.039 23 V CA 1.298 63.550 62.300 -0.080 0.000 1.017 23 V CB -0.440 31.297 31.823 -0.142 0.000 0.657 23 V HN -0.461 7.645 8.190 -0.079 0.037 0.462 24 G N -1.397 107.353 108.800 -0.082 0.000 2.879 24 G HA2 -0.367 3.551 3.960 -0.069 0.000 0.353 24 G HA3 -0.367 3.572 3.960 -0.035 0.000 0.353 24 G C -1.159 173.718 174.900 -0.039 0.000 1.182 24 G CA 2.274 47.340 45.100 -0.057 0.000 0.957 24 G HN -0.074 8.149 8.290 -0.113 0.000 0.587 25 P HA -0.266 4.163 4.420 0.016 0.000 0.213 25 P C 1.294 178.613 177.300 0.030 0.000 1.170 25 P CA 2.642 65.747 63.100 0.009 0.000 0.902 25 P CB -0.474 31.230 31.700 0.007 0.000 0.789 26 A N -3.340 119.489 122.820 0.016 0.000 2.159 26 A HA -0.203 4.149 4.320 0.053 0.000 0.222 26 A C 1.349 178.994 177.584 0.101 0.000 1.163 26 A CA 2.484 54.546 52.037 0.042 0.000 0.664 26 A CB -0.668 18.335 19.000 0.005 0.000 0.803 26 A HN -0.257 7.893 8.150 -0.001 0.000 0.470 27 L N -3.870 117.363 121.223 0.016 0.000 2.547 27 L HA 0.360 4.562 4.340 -0.231 0.000 0.218 27 L C 2.694 179.586 176.870 0.037 0.000 1.048 27 L CA 1.338 56.105 54.840 -0.121 0.000 0.859 27 L CB 1.340 43.193 42.059 -0.343 0.000 1.128 27 L HN -0.453 7.540 8.230 -0.017 0.227 0.483 28 G N -0.208 108.615 108.800 0.038 0.000 2.421 28 G HA2 -0.373 3.610 3.960 0.038 0.000 0.216 28 G HA3 -0.373 3.609 3.960 0.037 0.000 0.216 28 G C 0.869 175.859 174.900 0.149 0.000 1.171 28 G CA 2.209 47.349 45.100 0.066 0.000 0.775 28 G HN 0.918 9.002 8.290 -0.000 0.206 0.543 29 Q N 0.295 120.181 119.800 0.143 0.000 2.290 29 Q HA -0.448 3.930 4.340 0.063 0.000 0.211 29 Q C 2.189 178.256 176.000 0.111 0.000 0.991 29 Q CA 2.495 58.356 55.803 0.096 0.000 0.893 29 Q CB -0.887 27.880 28.738 0.048 0.000 0.913 29 Q HN -0.231 8.109 8.270 0.117 0.000 0.428 30 H N -2.660 116.442 119.070 0.053 0.000 2.400 30 H HA -0.341 4.239 4.556 0.039 0.000 0.295 30 H C 1.365 176.746 175.328 0.088 0.000 1.118 30 H CA 1.806 57.904 56.048 0.082 0.000 1.256 30 H CB 0.647 30.527 29.762 0.197 0.000 1.365 30 H HN -0.633 7.813 8.280 0.519 0.145 0.502 31 G N -3.233 105.696 108.800 0.216 0.000 2.258 31 G HA2 -0.381 3.640 3.960 0.103 0.000 0.233 31 G HA3 -0.381 3.645 3.960 0.110 0.000 0.233 31 G C -1.100 173.893 174.900 0.155 0.000 1.006 31 G CA -0.119 45.064 45.100 0.138 0.000 0.620 31 G HN 0.253 8.544 8.290 0.234 0.139 0.511 32 A N 1.877 124.845 122.820 0.247 0.000 3.108 32 A HA -0.238 4.215 4.320 0.222 0.000 0.396 32 A C -1.067 176.586 177.584 0.114 0.000 0.828 32 A CA 1.399 53.583 52.037 0.245 0.000 1.622 32 A CB 0.205 19.491 19.000 0.476 0.000 1.083 32 A HN 0.087 8.345 8.150 0.347 0.100 0.579 33 N N -1.023 117.700 118.700 0.037 0.000 2.549 33 N HA 0.231 4.986 4.740 0.025 0.000 0.281 33 N C -0.591 174.894 175.510 -0.041 0.000 1.084 33 N CA -0.785 52.269 53.050 0.006 0.000 0.862 33 N CB 1.678 40.177 38.487 0.020 0.000 1.333 33 N HN 0.106 8.475 8.380 -0.018 0.000 0.523 34 I N 4.553 125.109 120.570 -0.024 0.000 2.039 34 I HA -0.526 3.615 4.170 -0.048 0.000 0.233 34 I C 1.766 177.915 176.117 0.054 0.000 1.040 34 I CA 3.976 65.274 61.300 -0.004 0.000 1.308 34 I CB -0.280 37.723 38.000 0.004 0.000 1.035 34 I HN 0.618 8.824 8.210 -0.006 0.000 0.392 35 M N -0.786 118.836 119.600 0.036 0.000 2.128 35 M HA -0.365 4.139 4.480 0.041 0.000 0.253 35 M C 1.588 177.899 176.300 0.018 0.000 1.079 35 M CA 3.209 58.528 55.300 0.031 0.000 1.082 35 M CB -1.088 31.523 32.600 0.018 0.000 1.335 35 M HN -0.194 8.112 8.290 0.026 0.000 0.401 36 E N -2.080 118.125 120.200 0.009 0.000 2.051 36 E HA -0.340 4.002 4.350 -0.013 0.000 0.192 36 E C 1.923 178.508 176.600 -0.025 0.000 0.991 36 E CA 3.371 59.765 56.400 -0.009 0.000 0.799 36 E CB -0.650 29.046 29.700 -0.008 0.000 0.748 36 E HN 0.284 8.557 8.360 0.009 0.092 0.449 37 F N 0.384 120.221 119.950 -0.188 0.000 2.011 37 F HA -0.437 3.927 4.527 -0.271 0.000 0.296 37 F C 1.564 177.341 175.800 -0.039 0.000 1.144 37 F CA 3.439 61.308 58.000 -0.218 0.000 1.185 37 F CB -0.216 38.582 39.000 -0.336 0.000 0.961 37 F HN -0.176 8.062 8.300 0.044 0.088 0.485 38 V N -0.805 119.036 119.914 -0.122 0.000 2.332 38 V HA -0.602 3.356 4.120 -0.271 0.000 0.248 38 V C 2.227 178.272 176.094 -0.081 0.000 1.055 38 V CA 4.200 66.430 62.300 -0.118 0.000 1.038 38 V CB -0.816 31.052 31.823 0.076 0.000 0.651 38 V HN -0.190 8.112 8.190 0.187 0.000 0.450 39 K N -0.433 119.930 120.400 -0.062 0.000 2.000 39 K HA -0.424 3.868 4.320 -0.047 0.000 0.218 39 K C 2.238 178.776 176.600 -0.103 0.000 1.053 39 K CA 3.512 59.762 56.287 -0.062 0.000 0.946 39 K CB -0.583 31.890 32.500 -0.045 0.000 0.723 39 K HN 0.506 8.612 8.250 -0.037 0.122 0.446 40 A N -1.734 121.010 122.820 -0.127 0.000 1.940 40 A HA -0.245 3.996 4.320 -0.132 0.000 0.219 40 A C 2.278 179.747 177.584 -0.193 0.000 1.176 40 A CA 2.895 54.841 52.037 -0.151 0.000 0.631 40 A CB -0.819 18.098 19.000 -0.138 0.000 0.814 40 A HN -0.266 7.813 8.150 -0.119 0.000 0.446 41 F N -0.055 119.660 119.950 -0.392 0.000 1.990 41 F HA -0.500 3.814 4.527 -0.355 0.000 0.294 41 F C 1.560 177.231 175.800 -0.214 0.000 1.177 41 F CA 3.430 61.218 58.000 -0.355 0.000 1.167 41 F CB -0.015 38.706 39.000 -0.465 0.000 0.971 41 F HN -0.170 7.917 8.300 -0.212 0.086 0.483 42 N N 0.909 119.495 118.700 -0.188 0.000 2.069 42 N HA -0.480 4.065 4.740 -0.327 0.000 0.196 42 N C 2.462 177.813 175.510 -0.265 0.000 1.024 42 N CA 3.201 56.111 53.050 -0.234 0.000 0.869 42 N CB -0.379 38.082 38.487 -0.044 0.000 1.035 42 N HN 0.422 8.788 8.380 0.121 0.086 0.434 43 A N -2.044 120.656 122.820 -0.200 0.000 1.940 43 A HA -0.295 3.947 4.320 -0.130 0.000 0.219 43 A C 1.528 178.990 177.584 -0.203 0.000 1.176 43 A CA 2.961 54.899 52.037 -0.165 0.000 0.631 43 A CB -0.539 18.385 19.000 -0.127 0.000 0.814 43 A HN 0.649 8.578 8.150 -0.165 0.122 0.446 44 A N -2.137 120.512 122.820 -0.285 0.000 1.911 44 A HA -0.071 4.125 4.320 -0.208 0.000 0.212 44 A C 1.932 179.316 177.584 -0.333 0.000 1.189 44 A CA 2.795 54.661 52.037 -0.285 0.000 0.639 44 A CB -0.051 18.765 19.000 -0.307 0.000 0.839 44 A HN 0.252 8.056 8.150 -0.338 0.144 0.449 45 T N -2.866 111.375 114.554 -0.523 0.000 2.962 45 T HA -0.305 3.814 4.350 -0.385 0.000 0.270 45 T C 1.877 176.402 174.700 -0.291 0.000 1.088 45 T CA 3.210 65.012 62.100 -0.495 0.000 1.127 45 T CB 0.069 68.410 68.868 -0.878 0.000 0.883 45 T HN 0.362 8.076 8.240 -0.690 0.111 0.493 46 A N 0.981 123.650 122.820 -0.251 0.000 1.935 46 A HA -0.087 4.155 4.320 -0.129 0.000 0.214 46 A C 1.595 179.109 177.584 -0.117 0.000 1.178 46 A CA 2.435 54.381 52.037 -0.152 0.000 0.640 46 A CB -0.706 18.219 19.000 -0.126 0.000 0.825 46 A HN 0.446 8.189 8.150 -0.295 0.231 0.447 47 N N -1.934 116.688 118.700 -0.128 0.000 2.381 47 N HA -0.206 4.493 4.740 -0.068 0.000 0.182 47 N C 1.143 176.609 175.510 -0.073 0.000 1.025 47 N CA 2.320 55.316 53.050 -0.089 0.000 0.888 47 N CB -0.048 38.384 38.487 -0.092 0.000 0.965 47 N HN -0.386 7.703 8.380 -0.165 0.193 0.438 48 M N -4.947 114.591 119.600 -0.104 0.000 2.571 48 M HA 0.134 4.588 4.480 -0.043 0.000 0.259 48 M C -0.885 175.375 176.300 -0.067 0.000 1.205 48 M CA 0.384 55.635 55.300 -0.082 0.000 1.138 48 M CB 3.074 35.598 32.600 -0.126 0.000 1.329 48 M HN -0.570 7.474 8.290 -0.144 0.160 0.503 49 G N -0.724 108.025 108.800 -0.086 0.000 2.423 49 G HA2 -0.160 3.765 3.960 -0.057 0.000 0.684 49 G HA3 -0.160 3.775 3.960 -0.042 0.000 0.684 49 G C -2.150 172.709 174.900 -0.069 0.000 1.309 49 G CA -0.709 44.354 45.100 -0.062 0.000 0.950 49 G HN -0.244 7.766 8.290 -0.117 0.210 0.587 50 D N -1.242 119.134 120.400 -0.041 0.000 2.345 50 D HA -0.000 4.644 4.640 -0.033 -0.025 0.247 50 D C -1.182 175.115 176.300 -0.005 0.000 1.108 50 D CA -0.640 53.347 54.000 -0.022 0.000 0.894 50 D CB 0.330 41.128 40.800 -0.003 0.000 1.203 50 D HN -0.294 8.058 8.370 -0.031 0.000 0.430 51 A N 1.023 123.853 122.820 0.017 0.000 4.056 51 A HA 0.057 4.393 4.320 0.026 0.000 0.277 51 A C -2.232 175.390 177.584 0.063 0.000 1.037 51 A CA -0.001 52.054 52.037 0.030 0.000 0.572 51 A CB 1.675 20.683 19.000 0.013 0.000 1.685 51 A HN -0.175 7.933 8.150 0.031 0.061 0.799 52 I N -0.988 119.621 120.570 0.065 0.000 2.619 52 I HA 0.431 4.804 4.170 0.116 -0.134 0.292 52 I C -2.105 174.068 176.117 0.093 0.000 1.100 52 I CA -2.135 59.216 61.300 0.085 0.000 1.043 52 I CB 3.044 41.078 38.000 0.057 0.000 1.239 52 I HN 0.037 8.276 8.210 0.048 0.000 0.420 53 V N 7.816 127.808 119.914 0.129 0.000 2.733 53 V HA 0.429 4.605 4.120 0.093 0.000 0.306 53 V C -2.403 173.750 176.094 0.098 0.000 1.084 53 V CA -3.503 58.875 62.300 0.130 0.000 0.905 53 V CB 3.718 35.666 31.823 0.209 0.000 1.010 53 V HN 0.629 8.910 8.190 0.151 0.000 0.424 54 P HA 0.191 4.606 4.420 -0.009 0.000 0.281 54 P C -1.687 175.609 177.300 -0.007 0.000 1.252 54 P CA -0.855 62.254 63.100 0.014 0.000 0.778 54 P CB 0.347 32.055 31.700 0.014 0.000 0.895 55 V N 2.259 122.102 119.914 -0.118 0.000 3.114 55 V HA 0.463 4.498 4.120 -0.143 0.000 0.308 55 V C -2.421 173.511 176.094 -0.270 0.000 1.168 55 V CA -2.889 59.239 62.300 -0.287 0.000 1.015 55 V CB 3.646 34.956 31.823 -0.855 0.000 1.050 55 V HN 0.811 8.927 8.190 -0.124 0.000 0.433 56 E N 4.029 124.085 120.200 -0.240 0.000 2.873 56 E HA 0.323 4.717 4.350 -0.141 -0.128 0.232 56 E C -0.873 175.668 176.600 -0.099 0.000 1.123 56 E CA -2.368 53.953 56.400 -0.132 0.000 0.809 56 E CB 0.111 29.787 29.700 -0.041 0.000 1.366 56 E HN 0.294 8.516 8.360 -0.230 0.000 0.400 57 I N 4.538 125.012 120.570 -0.160 0.000 2.996 57 I HA -0.307 3.942 4.170 0.132 0.000 0.285 57 I C 0.299 176.478 176.117 0.104 0.000 1.173 57 I CA 0.767 62.083 61.300 0.027 0.000 1.396 57 I CB -1.498 36.536 38.000 0.055 0.000 1.470 57 I HN -0.026 8.039 8.210 -0.242 0.000 0.586 58 T N 8.831 123.492 114.554 0.178 0.000 2.775 58 T HA 0.078 4.487 4.350 0.098 0.000 0.287 58 T C -0.751 174.076 174.700 0.212 0.000 0.909 58 T CA -0.086 62.124 62.100 0.183 0.000 1.081 58 T CB -0.877 68.149 68.868 0.263 0.000 0.891 58 T HN 0.184 8.563 8.240 0.231 0.000 0.544 59 I N 6.584 127.195 120.570 0.068 0.000 2.321 59 I HA 0.624 4.969 4.170 -0.127 -0.251 0.291 59 I C -1.197 174.920 176.117 0.001 0.000 0.998 59 I CA -1.145 60.112 61.300 -0.072 0.000 1.227 59 I CB 1.565 39.416 38.000 -0.250 0.000 1.368 59 I HN 0.853 9.074 8.210 0.018 0.000 0.466 60 Y N 6.191 126.390 120.300 -0.169 0.000 2.334 60 Y HA 0.173 4.673 4.550 -0.083 0.000 0.328 60 Y C 0.545 176.374 175.900 -0.118 0.000 1.130 60 Y CA -1.093 56.945 58.100 -0.104 0.000 1.163 60 Y CB 1.505 39.929 38.460 -0.060 0.000 1.207 60 Y HN 0.584 8.972 8.280 0.181 0.000 0.471 61 A N 3.282 126.112 122.820 0.016 0.000 2.084 61 A HA -0.356 3.925 4.320 -0.066 0.000 0.221 61 A C 0.523 178.113 177.584 0.011 0.000 1.161 61 A CA 2.538 54.560 52.037 -0.024 0.000 0.653 61 A CB -0.443 18.532 19.000 -0.042 0.000 0.802 61 A HN 0.197 8.329 8.150 -0.029 0.000 0.457 62 D N -3.639 116.796 120.400 0.059 0.000 2.390 62 D HA -0.126 4.536 4.640 0.037 0.000 0.235 62 D C -0.432 175.893 176.300 0.041 0.000 1.040 62 D CA 0.407 54.437 54.000 0.049 0.000 0.923 62 D CB -0.525 40.309 40.800 0.056 0.000 0.886 62 D HN 0.059 8.453 8.370 0.116 0.046 0.532 63 R N -3.336 117.173 120.500 0.015 0.000 2.983 63 R HA -0.411 3.902 4.340 -0.085 -0.024 0.272 63 R C -1.453 174.863 176.300 0.026 0.000 0.926 63 R CA 0.949 57.054 56.100 0.009 0.000 0.667 63 R CB -2.798 27.562 30.300 0.101 0.000 1.540 63 R HN -0.158 7.848 8.270 0.001 0.265 0.467 64 S N -0.508 115.119 115.700 -0.122 0.000 2.614 64 S HA 0.255 4.861 4.470 0.226 0.000 0.275 64 S C -1.991 172.538 174.600 -0.118 0.000 1.161 64 S CA -0.806 57.402 58.200 0.014 0.000 0.969 64 S CB 2.116 65.332 63.200 0.026 0.000 1.059 64 S HN -0.238 7.938 8.310 -0.223 0.000 0.482 65 F N 6.794 126.840 119.950 0.161 0.000 2.313 65 F HA 0.412 5.202 4.527 0.213 -0.136 0.369 65 F C 0.228 176.158 175.800 0.217 0.000 1.109 65 F CA -2.046 56.080 58.000 0.210 0.000 1.132 65 F CB 0.608 39.767 39.000 0.264 0.000 1.291 65 F HN 0.405 9.196 8.300 0.818 0.000 0.496 66 T N 7.036 121.776 114.554 0.310 0.000 2.743 66 T HA 0.135 4.606 4.350 0.202 0.000 0.293 66 T C -1.414 173.516 174.700 0.383 0.000 0.945 66 T CA 0.393 62.641 62.100 0.246 0.000 1.030 66 T CB 0.348 69.291 68.868 0.124 0.000 0.912 66 T HN 0.948 9.253 8.240 0.264 0.094 0.483 67 F N 7.431 127.469 119.950 0.146 0.000 2.701 67 F HA 0.207 4.801 4.527 0.112 0.000 0.310 67 F C -2.863 173.003 175.800 0.109 0.000 0.975 67 F CA 0.437 58.520 58.000 0.138 0.000 1.118 67 F CB 1.002 40.118 39.000 0.194 0.000 1.399 67 F HN 0.098 8.514 8.300 0.195 0.000 0.662 68 V N 8.480 128.204 119.914 -0.316 0.000 2.817 68 V HA 0.364 3.947 4.120 -0.895 0.000 0.303 68 V C -1.536 174.454 176.094 -0.173 0.000 1.151 68 V CA 0.055 62.068 62.300 -0.479 0.000 0.929 68 V CB 2.651 34.329 31.823 -0.242 0.000 1.030 68 V HN 0.095 8.354 8.190 0.116 0.000 0.427 69 T N 4.324 118.774 114.554 -0.174 0.000 2.903 69 T HA 0.315 4.664 4.350 -0.001 0.000 0.299 69 T C -1.200 173.438 174.700 -0.103 0.000 1.093 69 T CA -1.087 61.005 62.100 -0.012 0.000 1.002 69 T CB 2.033 71.010 68.868 0.182 0.000 1.127 69 T HN -0.092 7.948 8.240 -0.334 0.000 0.488 70 K N -1.088 119.237 120.400 -0.126 0.000 2.547 70 K HA 0.107 4.310 4.320 -0.196 0.000 0.270 70 K C -1.596 174.815 176.600 -0.315 0.000 0.857 70 K CA -0.454 55.699 56.287 -0.223 0.000 0.668 70 K CB 1.023 33.368 32.500 -0.258 0.000 1.337 70 K HN -0.159 8.034 8.250 -0.096 0.000 0.330 71 T N -2.245 111.937 114.554 -0.620 0.000 4.010 71 T HA -0.210 2.970 4.350 -1.951 0.000 0.371 71 T C -2.512 171.945 174.700 -0.406 0.000 0.758 71 T CA -0.156 61.433 62.100 -0.852 0.000 2.028 71 T CB -1.420 67.192 68.868 -0.426 0.000 1.805 71 T HN 0.106 7.923 8.240 -0.705 0.000 0.869 72 P HA -0.031 4.345 4.420 -0.073 0.000 0.274 72 P C -1.475 175.831 177.300 0.011 0.000 1.248 72 P CA -0.859 62.200 63.100 -0.067 0.000 0.827 72 P CB -0.348 31.357 31.700 0.010 0.000 0.972 73 P HA -0.207 4.227 4.420 0.024 0.000 0.213 73 P C -0.481 176.857 177.300 0.063 0.000 1.170 73 P CA 2.170 65.291 63.100 0.036 0.000 0.902 73 P CB 0.278 31.994 31.700 0.027 0.000 0.789 74 A N -6.704 116.163 122.820 0.077 0.000 1.696 74 A HA 0.182 4.549 4.320 0.079 0.000 0.184 74 A C 0.860 178.491 177.584 0.077 0.000 1.658 74 A CA 0.758 52.838 52.037 0.071 0.000 1.194 74 A CB 0.211 19.233 19.000 0.035 0.000 1.036 74 A HN -0.483 7.710 8.150 0.072 0.000 0.579 75 S N 0.773 116.506 115.700 0.055 0.000 2.448 75 S HA -0.483 3.993 4.470 0.010 0.000 0.247 75 S C 1.791 176.425 174.600 0.057 0.000 1.033 75 S CA 2.937 61.159 58.200 0.037 0.000 1.003 75 S CB -0.514 62.707 63.200 0.036 0.000 0.786 75 S HN 0.431 8.769 8.310 0.046 0.000 0.495 76 Y N 3.663 123.949 120.300 -0.022 0.000 1.977 76 Y HA -0.342 4.191 4.550 -0.029 0.000 0.264 76 Y C -0.031 175.852 175.900 -0.028 0.000 1.167 76 Y CA 2.571 60.655 58.100 -0.027 0.000 1.102 76 Y CB -0.602 37.842 38.460 -0.027 0.000 0.948 76 Y HN -0.415 7.906 8.280 0.205 0.081 0.489 77 L N -4.481 116.383 121.223 -0.597 0.000 2.672 77 L HA 0.053 4.012 4.340 -0.635 0.000 0.236 77 L C 1.463 178.176 176.870 -0.263 0.000 1.092 77 L CA -0.372 54.091 54.840 -0.627 0.000 0.887 77 L CB 1.376 42.993 42.059 -0.737 0.000 1.168 77 L HN -0.699 7.368 8.230 -0.272 0.000 0.502 78 I N 0.768 121.248 120.570 -0.151 0.000 2.208 78 I HA -0.621 3.500 4.170 -0.082 0.000 0.245 78 I C 1.280 177.354 176.117 -0.072 0.000 1.097 78 I CA 4.448 65.699 61.300 -0.082 0.000 1.363 78 I CB -0.515 37.464 38.000 -0.034 0.000 1.051 78 I HN 0.106 8.243 8.210 -0.121 0.000 0.413 79 R N -2.183 118.276 120.500 -0.068 0.000 2.153 79 R HA -0.416 3.905 4.340 -0.032 0.000 0.252 79 R C 2.189 178.452 176.300 -0.060 0.000 1.158 79 R CA 3.459 59.529 56.100 -0.051 0.000 0.975 79 R CB -0.671 29.603 30.300 -0.044 0.000 0.871 79 R HN -0.339 7.763 8.270 -0.069 0.127 0.450 80 K N -1.038 119.308 120.400 -0.089 0.000 2.020 80 K HA -0.121 4.161 4.320 -0.064 0.000 0.206 80 K C 1.632 178.191 176.600 -0.068 0.000 1.038 80 K CA 2.066 58.304 56.287 -0.081 0.000 0.947 80 K CB 0.052 32.489 32.500 -0.106 0.000 0.744 80 K HN -0.493 7.565 8.250 -0.123 0.119 0.442 81 A N -1.993 120.779 122.820 -0.081 0.000 2.084 81 A HA -0.250 4.036 4.320 -0.056 0.000 0.221 81 A C 1.494 179.054 177.584 -0.041 0.000 1.161 81 A CA 2.558 54.557 52.037 -0.062 0.000 0.653 81 A CB -0.239 18.717 19.000 -0.074 0.000 0.802 81 A HN -0.424 7.661 8.150 -0.109 0.000 0.457 82 A N -3.143 119.654 122.820 -0.039 0.000 1.908 82 A HA -0.102 4.210 4.320 -0.014 0.000 0.217 82 A C 0.094 177.668 177.584 -0.018 0.000 1.378 82 A CA 1.213 53.237 52.037 -0.022 0.000 0.613 82 A CB 1.113 20.102 19.000 -0.018 0.000 1.053 82 A HN 0.345 8.314 8.150 -0.050 0.150 0.484 83 G N -2.953 105.834 108.800 -0.021 0.000 2.325 83 G HA2 -0.111 3.835 3.960 -0.025 0.000 0.214 83 G HA3 -0.111 3.840 3.960 -0.016 0.000 0.214 83 G C -0.914 173.975 174.900 -0.018 0.000 1.087 83 G CA -0.583 44.505 45.100 -0.020 0.000 0.811 83 G HN -0.550 7.725 8.290 -0.025 0.000 0.486 84 L N -0.976 120.236 121.223 -0.018 0.000 2.261 84 L HA 0.156 4.488 4.340 -0.014 0.000 0.289 84 L C -0.230 176.626 176.870 -0.024 0.000 1.059 84 L CA -0.324 54.507 54.840 -0.016 0.000 0.816 84 L CB -0.952 41.103 42.059 -0.007 0.000 1.191 84 L HN -0.589 7.629 8.230 -0.021 0.000 0.431 85 E N 6.584 126.765 120.200 -0.032 0.000 2.066 85 E HA -0.147 4.184 4.350 -0.030 0.000 0.207 85 E C 1.656 178.234 176.600 -0.037 0.000 0.937 85 E CA 0.646 57.025 56.400 -0.035 0.000 0.906 85 E CB 0.247 29.922 29.700 -0.042 0.000 0.986 85 E HN 0.525 8.863 8.360 -0.037 0.000 0.490 86 K N -0.672 119.696 120.400 -0.052 0.000 2.057 86 K HA -0.135 4.162 4.320 -0.039 0.000 0.207 86 K C 0.379 176.959 176.600 -0.033 0.000 1.049 86 K CA 1.243 57.500 56.287 -0.050 0.000 0.931 86 K CB -0.078 32.374 32.500 -0.080 0.000 0.714 86 K HN 0.297 8.507 8.250 -0.066 0.000 0.440 87 G N -2.245 106.535 108.800 -0.033 0.000 2.270 87 G HA2 -0.191 3.772 3.960 0.006 0.000 0.268 87 G HA3 -0.191 3.775 3.960 0.009 0.000 0.268 87 G C -1.997 172.927 174.900 0.041 0.000 1.312 87 G CA -0.759 44.343 45.100 0.003 0.000 1.050 87 G HN -0.519 7.739 8.290 -0.054 0.000 0.474 88 A N -0.575 122.295 122.820 0.084 0.000 2.304 88 A HA 0.264 4.736 4.320 0.253 0.000 0.271 88 A C -0.892 176.842 177.584 0.251 0.000 1.091 88 A CA 0.170 52.310 52.037 0.173 0.000 0.812 88 A CB 0.253 19.309 19.000 0.093 0.000 1.056 88 A HN -0.086 8.098 8.150 0.057 0.000 0.489 89 H N -0.548 118.522 119.070 0.000 0.000 2.950 89 H HA 0.091 4.647 4.556 -0.000 0.000 0.272 89 H C -1.482 173.847 175.328 0.001 0.000 1.495 89 H CA -1.502 54.546 56.048 0.000 0.000 1.183 89 H CB 0.678 30.440 29.762 -0.001 0.000 1.867 89 H HN -0.152 8.324 8.280 0.327 0.000 0.597 90 K N 0.426 120.717 120.400 -0.182 0.000 2.542 90 K HA -0.051 4.184 4.320 -0.142 0.000 0.276 90 K C -1.578 174.761 176.600 -0.436 0.000 0.963 90 K CA -0.833 55.319 56.287 -0.223 0.000 0.975 90 K CB -1.078 31.369 32.500 -0.088 0.000 0.901 90 K HN -0.002 8.272 8.250 0.040 0.000 0.506 91 P HA -0.123 4.161 4.420 -0.227 0.000 0.265 91 P C -0.580 176.603 177.300 -0.195 0.000 1.187 91 P CA 0.307 63.281 63.100 -0.211 0.000 0.766 91 P CB 0.290 31.926 31.700 -0.106 0.000 0.820 92 G N 1.614 110.330 108.800 -0.142 0.000 2.692 92 G HA2 0.167 4.113 3.960 -0.022 0.000 0.291 92 G HA3 0.167 4.436 3.960 0.020 -0.297 0.291 92 G C -0.402 174.498 174.900 0.000 0.000 1.423 92 G CA -0.472 44.607 45.100 -0.035 0.000 0.843 92 G HN 0.023 8.234 8.290 -0.133 0.000 0.486 93 R N 1.373 121.885 120.500 0.020 0.000 2.359 93 R HA 0.146 4.492 4.340 0.010 0.000 0.231 93 R C 0.758 177.075 176.300 0.029 0.000 0.913 93 R CA 0.131 56.242 56.100 0.018 0.000 1.075 93 R CB -0.320 29.988 30.300 0.013 0.000 1.087 93 R HN 0.330 8.617 8.270 0.028 0.000 0.515 94 E N -1.050 119.179 120.200 0.049 0.000 2.106 94 E HA -0.231 4.141 4.350 0.036 0.000 0.192 94 E C -0.169 176.456 176.600 0.042 0.000 0.984 94 E CA 0.394 56.824 56.400 0.050 0.000 0.806 94 E CB -0.626 29.118 29.700 0.073 0.000 0.750 94 E HN 0.103 8.424 8.360 0.066 0.078 0.458 95 K N -1.809 118.619 120.400 0.046 0.000 6.739 95 K HA -0.347 3.995 4.320 0.036 0.000 0.734 95 K C -1.493 175.130 176.600 0.038 0.000 2.222 95 K CA 0.399 56.708 56.287 0.036 0.000 1.670 95 K CB -0.575 31.939 32.500 0.024 0.000 1.867 95 K HN -0.071 8.198 8.250 0.054 0.014 0.308 96 V N 3.373 123.312 119.914 0.042 0.000 3.078 96 V HA 0.198 4.333 4.120 0.025 0.000 0.311 96 V C -1.207 174.904 176.094 0.029 0.000 1.138 96 V CA -1.458 60.862 62.300 0.034 0.000 1.007 96 V CB 3.266 35.113 31.823 0.040 0.000 1.045 96 V HN -0.020 8.198 8.190 0.046 0.000 0.432 97 G N 4.973 113.786 108.800 0.021 0.000 2.788 97 G HA2 -0.198 3.769 3.960 0.012 0.000 0.301 97 G HA3 -0.198 3.774 3.960 0.021 0.000 0.301 97 G C -2.123 172.788 174.900 0.019 0.000 1.000 97 G CA -0.356 44.755 45.100 0.018 0.000 1.267 97 G HN 0.175 8.475 8.290 0.016 0.000 0.578 98 R N 5.014 125.523 120.500 0.015 0.000 2.521 98 R HA 0.746 5.296 4.340 0.027 -0.194 0.295 98 R C -1.176 175.135 176.300 0.018 0.000 1.183 98 R CA -0.824 55.288 56.100 0.021 0.000 0.957 98 R CB 2.079 32.391 30.300 0.019 0.000 1.171 98 R HN -0.114 8.162 8.270 0.010 0.000 0.494 99 I N 1.616 122.201 120.570 0.025 0.000 2.525 99 I HA 0.553 4.727 4.170 0.006 0.000 0.301 99 I C -1.202 174.943 176.117 0.047 0.000 0.992 99 I CA -1.885 59.426 61.300 0.019 0.000 1.162 99 I CB 2.828 40.830 38.000 0.003 0.000 1.332 99 I HN -0.137 8.093 8.210 0.033 0.000 0.458 100 T N -0.467 114.111 114.554 0.041 0.000 2.874 100 T HA 0.123 4.540 4.350 0.113 0.000 0.281 100 T C 0.855 175.626 174.700 0.118 0.000 0.994 100 T CA -2.223 59.929 62.100 0.087 0.000 1.015 100 T CB 2.311 71.218 68.868 0.065 0.000 1.028 100 T HN 0.294 8.543 8.240 0.015 0.000 0.523 101 W N 4.974 126.272 121.300 -0.003 0.000 2.354 101 W HA -0.393 4.266 4.660 -0.001 0.000 0.315 101 W C 0.684 177.202 176.519 -0.002 0.000 1.206 101 W CA 4.338 61.682 57.345 -0.001 0.000 1.290 101 W CB 0.115 29.574 29.460 -0.000 0.000 1.152 101 W HN 0.525 8.899 8.180 0.325 0.000 0.489 102 E N -1.588 118.611 120.200 -0.003 0.000 2.085 102 E HA -0.450 3.764 4.350 -0.225 0.000 0.194 102 E C 2.009 178.507 176.600 -0.170 0.000 0.994 102 E CA 3.030 59.359 56.400 -0.117 0.000 0.801 102 E CB -1.107 28.605 29.700 0.019 0.000 0.743 102 E HN 0.043 8.515 8.360 0.186 0.000 0.453 103 Q N -1.668 118.070 119.800 -0.105 0.000 2.061 103 Q HA -0.325 3.960 4.340 -0.091 0.000 0.204 103 Q C 2.526 178.433 176.000 -0.155 0.000 0.984 103 Q CA 3.112 58.853 55.803 -0.103 0.000 0.846 103 Q CB 0.128 28.829 28.738 -0.063 0.000 0.902 103 Q HN -0.523 7.718 8.270 -0.049 0.000 0.421 104 V N -2.525 117.267 119.914 -0.203 0.000 2.490 104 V HA -0.358 3.667 4.120 -0.159 0.000 0.250 104 V C 1.551 177.457 176.094 -0.314 0.000 1.061 104 V CA 2.984 65.143 62.300 -0.234 0.000 1.064 104 V CB -1.216 30.462 31.823 -0.241 0.000 0.670 104 V HN -0.275 7.802 8.190 -0.187 0.000 0.461 105 L N 1.025 121.976 121.223 -0.452 0.000 1.948 105 L HA -0.474 3.611 4.340 -0.425 0.000 0.212 105 L C 2.750 179.494 176.870 -0.210 0.000 1.074 105 L CA 3.286 57.883 54.840 -0.405 0.000 0.753 105 L CB -0.779 41.008 42.059 -0.452 0.000 0.888 105 L HN -0.280 7.524 8.230 -0.515 0.116 0.432 106 E N -0.074 120.030 120.200 -0.160 0.000 2.136 106 E HA -0.426 3.879 4.350 -0.075 0.000 0.202 106 E C 2.400 178.954 176.600 -0.076 0.000 1.019 106 E CA 3.264 59.608 56.400 -0.093 0.000 0.819 106 E CB -0.158 29.497 29.700 -0.074 0.000 0.739 106 E HN -0.358 8.025 8.360 -0.174 -0.127 0.458 107 I N -2.152 118.363 120.570 -0.093 0.000 2.493 107 I HA -0.297 3.855 4.170 -0.031 0.000 0.254 107 I C 1.201 177.293 176.117 -0.041 0.000 1.160 107 I CA 2.363 63.628 61.300 -0.059 0.000 1.445 107 I CB 0.038 37.991 38.000 -0.079 0.000 1.086 107 I HN -0.243 7.886 8.210 -0.123 0.007 0.433 108 A N -1.654 121.115 122.820 -0.085 0.000 2.275 108 A HA -0.113 4.183 4.320 -0.039 0.000 0.212 108 A C 0.442 177.994 177.584 -0.053 0.000 1.201 108 A CA 1.215 53.209 52.037 -0.072 0.000 0.843 108 A CB 0.121 19.049 19.000 -0.120 0.000 0.873 108 A HN 0.272 8.088 8.150 -0.130 0.256 0.492 109 K N 0.514 120.883 120.400 -0.052 0.000 2.057 109 K HA -0.174 4.127 4.320 -0.032 0.000 0.209 109 K C 2.238 178.832 176.600 -0.011 0.000 1.028 109 K CA 3.169 59.436 56.287 -0.033 0.000 0.950 109 K CB 0.189 32.667 32.500 -0.037 0.000 0.784 109 K HN 0.058 8.066 8.250 -0.062 0.205 0.448 110 Q N -1.651 118.148 119.800 -0.003 0.000 2.561 110 Q HA -0.281 4.064 4.340 0.008 0.000 0.217 110 Q C 0.694 176.705 176.000 0.018 0.000 0.980 110 Q CA 2.128 57.937 55.803 0.011 0.000 0.927 110 Q CB -0.267 28.484 28.738 0.021 0.000 0.980 110 Q HN -0.537 7.728 8.270 -0.008 0.000 0.525 111 K N -4.614 115.796 120.400 0.016 0.000 2.362 111 K HA -0.139 4.198 4.320 0.028 0.000 0.200 111 K C 0.791 177.396 176.600 0.008 0.000 1.046 111 K CA 0.851 57.149 56.287 0.019 0.000 0.952 111 K CB -0.128 32.383 32.500 0.018 0.000 0.753 111 K HN -0.084 8.128 8.250 0.006 0.042 0.466 112 M N -1.939 117.665 119.600 0.006 0.000 2.634 112 M HA 0.476 4.961 4.480 0.007 0.000 0.211 112 M C -2.211 174.095 176.300 0.009 0.000 1.019 112 M CA -2.140 53.164 55.300 0.007 0.000 0.834 112 M CB -0.282 32.322 32.600 0.006 0.000 1.376 112 M HN -0.524 7.719 8.290 0.005 0.051 0.465 113 P HA -0.165 4.262 4.420 0.012 0.000 0.216 113 P C -0.377 176.931 177.300 0.014 0.000 1.153 113 P CA 2.111 65.219 63.100 0.012 0.000 0.858 113 P CB 0.147 31.856 31.700 0.014 0.000 0.789 114 D N -6.107 114.302 120.400 0.015 0.000 2.567 114 D HA 0.034 4.683 4.640 0.015 0.000 0.268 114 D C -1.457 174.852 176.300 0.015 0.000 1.448 114 D CA -0.262 53.747 54.000 0.016 0.000 0.811 114 D CB 0.711 41.523 40.800 0.020 0.000 1.192 114 D HN 0.106 8.474 8.370 0.015 0.011 0.488 115 L N -0.170 121.062 121.223 0.014 0.000 2.472 115 L HA 0.062 4.411 4.340 0.014 0.000 0.260 115 L C 0.767 177.644 176.870 0.012 0.000 1.209 115 L CA -0.194 54.654 54.840 0.013 0.000 0.817 115 L CB 0.834 42.899 42.059 0.011 0.000 1.106 115 L HN -0.542 7.590 8.230 0.013 0.105 0.479 116 N N 1.268 119.975 118.700 0.012 0.000 3.127 116 N HA -0.107 4.640 4.740 0.012 0.000 0.317 116 N C -1.136 174.381 175.510 0.012 0.000 1.242 116 N CA 0.487 53.544 53.050 0.012 0.000 1.203 116 N CB -0.953 37.541 38.487 0.011 0.000 1.462 116 N HN 0.314 8.701 8.380 0.012 0.000 0.546 117 T N 1.937 116.498 114.554 0.011 0.000 3.047 117 T HA 0.070 4.428 4.350 0.013 0.000 0.340 117 T C -1.256 173.451 174.700 0.011 0.000 1.421 117 T CA 0.274 62.380 62.100 0.012 0.000 1.090 117 T CB 1.767 70.641 68.868 0.010 0.000 1.292 117 T HN 0.144 8.328 8.240 0.011 0.062 0.480 118 T N -0.098 114.464 114.554 0.012 0.000 3.328 118 T HA -0.015 4.340 4.350 0.010 0.000 0.297 118 T C -1.335 173.374 174.700 0.016 0.000 0.882 118 T CA 0.229 62.337 62.100 0.012 0.000 0.906 118 T CB 1.156 70.032 68.868 0.013 0.000 1.210 118 T HN 0.180 8.429 8.240 0.014 0.000 0.631 119 D N 3.076 123.487 120.400 0.019 0.000 2.295 119 D HA 0.308 4.965 4.640 0.029 0.000 0.248 119 D C 0.311 176.627 176.300 0.027 0.000 1.154 119 D CA -0.464 53.552 54.000 0.027 0.000 0.857 119 D CB 0.763 41.582 40.800 0.031 0.000 1.117 119 D HN -0.348 8.032 8.370 0.017 0.000 0.468 120 L N 4.462 125.706 121.223 0.035 0.000 2.046 120 L HA -0.394 3.943 4.340 -0.004 0.000 0.208 120 L C 1.475 178.377 176.870 0.053 0.000 1.077 120 L CA 3.576 58.433 54.840 0.028 0.000 0.747 120 L CB -0.035 42.054 42.059 0.051 0.000 0.896 120 L HN 0.593 8.848 8.230 0.041 0.000 0.432 121 E N -1.496 118.764 120.200 0.099 0.000 2.118 121 E HA -0.326 4.155 4.350 0.218 0.000 0.195 121 E C 1.672 178.327 176.600 0.091 0.000 0.992 121 E CA 2.826 59.307 56.400 0.135 0.000 0.804 121 E CB -0.906 28.862 29.700 0.114 0.000 0.741 121 E HN 0.448 8.862 8.360 0.090 0.000 0.458 122 A N 0.250 123.104 122.820 0.056 0.000 1.826 122 A HA -0.152 4.196 4.320 0.047 0.000 0.214 122 A C 1.986 179.585 177.584 0.025 0.000 1.212 122 A CA 2.290 54.351 52.037 0.040 0.000 0.605 122 A CB -0.968 18.050 19.000 0.029 0.000 0.861 122 A HN -0.800 7.267 8.150 0.050 0.112 0.447 123 A N -1.591 121.234 122.820 0.008 0.000 1.997 123 A HA -0.436 3.880 4.320 -0.005 0.000 0.221 123 A C 1.502 179.063 177.584 -0.038 0.000 1.172 123 A CA 2.792 54.821 52.037 -0.013 0.000 0.645 123 A CB -0.681 18.305 19.000 -0.024 0.000 0.813 123 A HN -0.395 7.762 8.150 0.010 0.000 0.454 124 A N -0.903 121.890 122.820 -0.046 0.000 1.828 124 A HA -0.441 3.745 4.320 -0.223 0.000 0.215 124 A C 1.787 179.364 177.584 -0.011 0.000 1.203 124 A CA 2.822 54.794 52.037 -0.108 0.000 0.614 124 A CB -0.748 18.206 19.000 -0.077 0.000 0.844 124 A HN 0.524 8.535 8.150 -0.016 0.130 0.445 125 R N -1.941 118.601 120.500 0.070 0.000 2.154 125 R HA -0.488 3.921 4.340 0.115 0.000 0.248 125 R C 2.329 178.655 176.300 0.043 0.000 1.155 125 R CA 3.045 59.194 56.100 0.081 0.000 0.979 125 R CB -0.224 30.123 30.300 0.079 0.000 0.869 125 R HN -0.296 8.030 8.270 0.094 0.000 0.452 126 M N -0.016 119.597 119.600 0.022 0.000 2.200 126 M HA -0.451 4.041 4.480 0.020 0.000 0.261 126 M C 2.243 178.548 176.300 0.007 0.000 1.074 126 M CA 4.182 59.490 55.300 0.014 0.000 1.098 126 M CB 0.231 32.835 32.600 0.007 0.000 1.268 126 M HN -0.045 8.144 8.290 0.018 0.112 0.432 127 I N -0.909 119.654 120.570 -0.013 0.000 2.151 127 I HA -0.495 3.673 4.170 -0.004 0.000 0.243 127 I C 2.527 178.639 176.117 -0.009 0.000 1.080 127 I CA 2.995 64.284 61.300 -0.019 0.000 1.339 127 I CB -1.876 36.090 38.000 -0.057 0.000 1.039 127 I HN -0.251 7.944 8.210 -0.024 0.000 0.409 128 A N -1.497 121.320 122.820 -0.005 0.000 1.821 128 A HA -0.173 4.165 4.320 0.030 0.000 0.215 128 A C 2.136 179.748 177.584 0.046 0.000 1.214 128 A CA 3.411 55.470 52.037 0.037 0.000 0.608 128 A CB -1.018 18.043 19.000 0.100 0.000 0.862 128 A HN 0.701 8.838 8.150 -0.023 0.000 0.448 129 G N -1.229 107.603 108.800 0.054 0.000 2.556 129 G HA2 -0.457 3.533 3.960 0.050 0.000 0.220 129 G HA3 -0.457 3.594 3.960 0.045 -0.063 0.220 129 G C 1.717 176.637 174.900 0.033 0.000 1.156 129 G CA 2.219 47.347 45.100 0.046 0.000 0.766 129 G HN 0.146 8.380 8.290 0.065 0.095 0.583 130 S N 2.676 118.392 115.700 0.027 0.000 2.370 130 S HA -0.455 4.028 4.470 0.022 0.000 0.226 130 S C 1.831 176.444 174.600 0.022 0.000 1.033 130 S CA 3.212 61.425 58.200 0.022 0.000 1.011 130 S CB -0.195 63.016 63.200 0.019 0.000 0.852 130 S HN 0.741 8.934 8.310 0.025 0.132 0.457 131 A N 2.496 125.330 122.820 0.022 0.000 1.883 131 A HA -0.290 4.041 4.320 0.019 0.000 0.217 131 A C 1.685 179.284 177.584 0.025 0.000 1.186 131 A CA 2.795 54.846 52.037 0.022 0.000 0.624 131 A CB -0.915 18.099 19.000 0.022 0.000 0.822 131 A HN 0.138 8.092 8.150 0.022 0.209 0.444 132 R N -1.099 119.418 120.500 0.029 0.000 2.103 132 R HA -0.309 4.178 4.340 0.027 -0.131 0.242 132 R C 2.580 178.893 176.300 0.022 0.000 1.142 132 R CA 2.608 58.725 56.100 0.028 0.000 0.960 132 R CB -0.909 29.410 30.300 0.032 0.000 0.858 132 R HN 0.157 8.368 8.270 0.034 0.079 0.439 133 S N -0.858 114.855 115.700 0.022 0.000 2.378 133 S HA -0.307 4.173 4.470 0.017 0.000 0.221 133 S C 2.019 176.629 174.600 0.017 0.000 1.037 133 S CA 2.976 61.187 58.200 0.018 0.000 1.069 133 S CB -0.054 63.157 63.200 0.018 0.000 1.006 133 S HN -0.084 8.149 8.310 0.024 0.091 0.423 134 M N -1.470 118.141 119.600 0.018 0.000 2.352 134 M HA -0.339 4.152 4.480 0.017 0.000 0.260 134 M C 1.297 177.608 176.300 0.018 0.000 1.068 134 M CA 2.736 58.047 55.300 0.018 0.000 1.082 134 M CB 0.963 33.574 32.600 0.019 0.000 1.262 134 M HN -0.193 8.108 8.290 0.019 0.000 0.444 135 G N -4.554 104.257 108.800 0.019 0.000 2.885 135 G HA2 -0.070 3.900 3.960 0.017 0.000 0.233 135 G HA3 -0.070 3.901 3.960 0.018 0.000 0.233 135 G C -2.101 172.812 174.900 0.022 0.000 2.964 135 G CA -0.460 44.652 45.100 0.019 0.000 0.824 135 G HN 0.359 8.555 8.290 0.020 0.105 0.441 136 V N -0.256 119.672 119.914 0.023 0.000 3.102 136 V HA 0.231 4.366 4.120 0.024 0.000 0.312 136 V C -2.366 173.745 176.094 0.029 0.000 1.135 136 V CA -1.917 60.398 62.300 0.024 0.000 1.022 136 V CB 3.608 35.443 31.823 0.021 0.000 1.056 136 V HN -0.340 7.767 8.190 0.023 0.097 0.436 137 E N 2.170 122.389 120.200 0.032 0.000 2.277 137 E HA 0.391 4.766 4.350 0.042 0.000 0.266 137 E C -1.764 174.867 176.600 0.052 0.000 0.901 137 E CA -1.695 54.728 56.400 0.040 0.000 0.782 137 E CB 3.335 33.054 29.700 0.033 0.000 1.228 137 E HN 0.131 8.508 8.360 0.029 0.000 0.424 138 V N 2.286 122.243 119.914 0.072 0.000 2.427 138 V HA 0.315 4.659 4.120 0.093 -0.168 0.286 138 V C 0.486 176.635 176.094 0.092 0.000 1.034 138 V CA -1.498 60.865 62.300 0.105 0.000 0.893 138 V CB 0.549 32.479 31.823 0.178 0.000 0.982 138 V HN 0.343 8.575 8.190 0.071 0.000 0.452 139 V N 5.931 125.899 119.914 0.090 0.000 3.444 139 V HA -0.122 4.025 4.120 0.046 0.000 0.271 139 V C -0.773 175.359 176.094 0.063 0.000 1.188 139 V CA 0.968 63.307 62.300 0.065 0.000 1.168 139 V CB 0.595 32.453 31.823 0.059 0.000 0.810 139 V HN 0.162 8.409 8.190 0.096 0.000 0.500 140 G N -0.340 108.522 108.800 0.102 0.000 2.730 140 G HA2 0.175 4.117 3.960 -0.031 0.000 0.291 140 G HA3 0.175 4.178 3.960 0.072 0.000 0.291 140 G C -2.372 172.505 174.900 -0.038 0.000 1.456 140 G CA -0.446 44.671 45.100 0.028 0.000 0.996 140 G HN -0.419 7.865 8.290 0.156 0.100 0.528 141 A N 2.987 125.741 122.820 -0.110 0.000 2.778 141 A HA 0.195 4.378 4.320 -0.227 0.000 0.249 141 A C -2.445 175.077 177.584 -0.104 0.000 1.317 141 A CA -0.591 51.374 52.037 -0.121 0.000 1.170 141 A CB -0.125 18.867 19.000 -0.013 0.000 1.341 141 A HN -0.028 8.062 8.150 -0.100 0.000 0.785 142 P HA 0.085 4.461 4.420 -0.074 0.000 0.264 142 P C -1.057 176.199 177.300 -0.072 0.000 1.193 142 P CA -0.074 62.969 63.100 -0.096 0.000 0.763 142 P CB 0.895 32.526 31.700 -0.115 0.000 0.810 143 E N 0.072 120.244 120.200 -0.048 0.000 2.569 143 E HA 0.056 4.384 4.350 -0.036 0.000 0.085 143 E C -1.661 174.925 176.600 -0.024 0.000 0.760 143 E CA 0.286 56.665 56.400 -0.034 0.000 1.499 143 E CB 0.878 30.561 29.700 -0.029 0.000 0.969 143 E HN 0.200 8.533 8.360 -0.044 0.000 0.392 144 V N 0.264 120.164 119.914 -0.024 0.000 2.638 144 V HA 0.258 4.369 4.120 -0.014 0.000 0.306 144 V C -0.736 175.347 176.094 -0.017 0.000 1.052 144 V CA -0.817 61.473 62.300 -0.017 0.000 0.885 144 V CB 1.375 33.189 31.823 -0.014 0.000 0.999 144 V HN -0.335 7.838 8.190 -0.030 0.000 0.424 145 K N 5.154 125.545 120.400 -0.014 0.000 2.326 145 K HA 0.028 4.339 4.320 -0.015 0.000 0.275 145 K C 0.269 176.862 176.600 -0.012 0.000 1.018 145 K CA 0.321 56.601 56.287 -0.013 0.000 0.962 145 K CB 0.710 33.203 32.500 -0.011 0.000 0.953 145 K HN 0.222 8.465 8.250 -0.012 0.000 0.475 146 D N 2.155 122.548 120.400 -0.012 0.000 2.340 146 D HA -0.027 4.607 4.640 -0.010 0.000 0.220 146 D C -0.262 176.033 176.300 -0.008 0.000 1.039 146 D CA 0.401 54.395 54.000 -0.011 0.000 0.866 146 D CB 0.140 40.933 40.800 -0.011 0.000 0.913 146 D HN 0.271 8.633 8.370 -0.013 0.000 0.523 147 A N 0.000 122.815 122.820 -0.008 0.000 2.254 147 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 147 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 147 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 147 A HN 0.000 8.071 8.150 -0.009 0.073 0.486