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 2kig_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMDQSV AIQETLVEGE YCVIAVQGVL CKGDSRQSRL LGLVRYRLEN DATA SEQUENCE DAQEHALFLY THRRMAITGD DVSLDQIVPL SKDFMLEEVS PDGELYILGS DATA SEQUENCE DVTVQLNTAE LKLVFQLPFG SHTRTFLQEV ARACPGFDPE TRDPEFEWLS DATA SEQUENCE RHTCAEPDAE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 P HA -0.156 4.258 4.420 -0.010 0.000 0.216 2 P C -0.768 176.525 177.300 -0.012 0.000 1.150 2 P CA 0.281 63.372 63.100 -0.015 0.000 0.843 2 P CB 0.556 32.241 31.700 -0.025 0.000 0.787 3 L N -3.005 118.208 121.223 -0.017 0.000 1.435 3 L HA -0.341 3.990 4.340 -0.015 0.000 0.394 3 L C 0.631 177.497 176.870 -0.007 0.000 1.004 3 L CA 0.454 55.288 54.840 -0.011 0.000 1.225 3 L CB 0.318 42.374 42.059 -0.004 0.000 0.571 3 L HN -0.340 7.861 8.230 -0.023 0.015 0.324 4 G N 1.857 110.653 108.800 -0.006 0.000 2.254 4 G HA2 -0.209 3.762 3.960 0.018 0.000 0.225 4 G HA3 -0.209 3.762 3.960 0.019 0.000 0.225 4 G C -1.188 173.710 174.900 -0.004 0.000 1.003 4 G CA -0.414 44.692 45.100 0.009 0.000 0.622 4 G HN 0.219 8.503 8.290 -0.010 0.000 0.507 5 S N -2.099 113.567 115.700 -0.055 0.000 2.533 5 S HA 0.212 4.542 4.470 -0.233 0.000 0.271 5 S C -0.605 173.879 174.600 -0.193 0.000 1.143 5 S CA -0.453 57.641 58.200 -0.177 0.000 0.891 5 S CB 2.229 65.335 63.200 -0.158 0.000 1.105 5 S HN -0.505 7.686 8.310 -0.047 0.090 0.468 6 M N 2.006 121.440 119.600 -0.277 0.000 2.597 6 M HA -0.041 4.363 4.480 -0.127 0.000 0.226 6 M C -0.656 175.543 176.300 -0.169 0.000 1.392 6 M CA 1.990 57.178 55.300 -0.187 0.000 1.234 6 M CB 0.471 32.964 32.600 -0.179 0.000 0.876 6 M HN 0.296 8.338 8.290 -0.413 0.000 0.622 7 D N -6.399 113.906 120.400 -0.159 0.000 2.567 7 D HA 0.077 4.651 4.640 -0.111 0.000 0.268 7 D C 0.650 176.879 176.300 -0.119 0.000 1.448 7 D CA -0.254 53.674 54.000 -0.119 0.000 0.811 7 D CB -1.240 39.508 40.800 -0.086 0.000 1.192 7 D HN -0.216 8.054 8.370 -0.166 0.000 0.488 8 Q N 1.327 121.041 119.800 -0.144 0.000 2.047 8 Q HA -0.387 3.874 4.340 -0.132 0.000 0.211 8 Q C 2.345 178.289 176.000 -0.093 0.000 1.005 8 Q CA 3.715 59.449 55.803 -0.116 0.000 0.866 8 Q CB -0.875 27.813 28.738 -0.082 0.000 0.938 8 Q HN 0.265 8.420 8.270 -0.191 0.000 0.414 9 S N -1.510 114.168 115.700 -0.036 0.000 2.365 9 S HA -0.339 4.110 4.470 -0.036 0.000 0.225 9 S C 2.008 176.558 174.600 -0.084 0.000 1.039 9 S CA 3.969 62.150 58.200 -0.032 0.000 1.033 9 S CB -0.552 62.662 63.200 0.022 0.000 0.887 9 S HN 0.297 8.599 8.310 -0.013 0.000 0.447 10 V N 1.408 121.274 119.914 -0.080 0.000 2.295 10 V HA -0.467 3.604 4.120 -0.081 0.000 0.246 10 V C 1.544 177.582 176.094 -0.094 0.000 1.049 10 V CA 3.567 65.819 62.300 -0.081 0.000 1.024 10 V CB -0.782 31.002 31.823 -0.066 0.000 0.648 10 V HN -0.890 7.180 8.190 -0.074 0.076 0.447 11 A N 1.057 123.813 122.820 -0.106 0.000 1.903 11 A HA -0.366 3.902 4.320 -0.088 0.000 0.219 11 A C 2.581 180.067 177.584 -0.163 0.000 1.191 11 A CA 3.221 55.187 52.037 -0.119 0.000 0.638 11 A CB -0.561 18.360 19.000 -0.132 0.000 0.823 11 A HN 0.510 8.488 8.150 -0.103 0.111 0.451 12 I N -1.402 119.026 120.570 -0.236 0.000 2.179 12 I HA -0.237 3.633 4.170 -0.499 0.000 0.242 12 I C 2.362 178.379 176.117 -0.166 0.000 1.088 12 I CA 1.142 62.234 61.300 -0.347 0.000 1.357 12 I CB -1.685 36.065 38.000 -0.416 0.000 1.051 12 I HN -0.195 7.889 8.210 -0.212 -0.001 0.409 13 Q N 0.360 120.086 119.800 -0.122 0.000 2.096 13 Q HA -0.435 3.866 4.340 -0.065 0.000 0.208 13 Q C 1.877 177.856 176.000 -0.036 0.000 0.993 13 Q CA 3.110 58.867 55.803 -0.077 0.000 0.862 13 Q CB -0.333 28.348 28.738 -0.094 0.000 0.915 13 Q HN -0.290 7.897 8.270 -0.137 0.000 0.416 14 E N -4.736 115.438 120.200 -0.042 0.000 2.051 14 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 14 E C 2.201 178.808 176.600 0.012 0.000 0.991 14 E CA 2.126 58.517 56.400 -0.014 0.000 0.799 14 E CB 0.177 29.864 29.700 -0.022 0.000 0.748 14 E HN -0.115 8.209 8.360 -0.064 -0.002 0.449 15 T N -1.426 113.129 114.554 0.002 0.000 2.904 15 T HA -0.197 4.192 4.350 0.065 0.000 0.267 15 T C 1.474 176.251 174.700 0.129 0.000 1.059 15 T CA 2.036 64.171 62.100 0.058 0.000 1.137 15 T CB 0.563 69.458 68.868 0.044 0.000 0.879 15 T HN -0.416 7.732 8.240 -0.044 0.066 0.467 16 L N 0.886 122.181 121.223 0.119 0.000 1.915 16 L HA -0.162 4.367 4.340 0.315 0.000 0.240 16 L C -0.356 176.619 176.870 0.175 0.000 1.054 16 L CA 2.140 57.101 54.840 0.201 0.000 1.524 16 L CB 0.735 42.883 42.059 0.149 0.000 1.281 16 L HN 0.074 8.106 8.230 0.042 0.224 0.686 17 V N -6.297 113.709 119.914 0.153 0.000 3.174 17 V HA 0.077 4.259 4.120 0.102 0.000 0.280 17 V C -1.092 175.071 176.094 0.115 0.000 1.554 17 V CA -1.439 60.939 62.300 0.129 0.000 1.016 17 V CB 2.120 34.033 31.823 0.150 0.000 1.197 17 V HN -0.329 7.947 8.190 0.144 0.000 0.453 18 E N 4.666 124.921 120.200 0.091 0.000 2.570 18 E HA -0.232 4.165 4.350 0.079 0.000 0.263 18 E C 1.001 177.673 176.600 0.119 0.000 1.390 18 E CA 1.990 58.443 56.400 0.088 0.000 1.115 18 E CB 0.275 30.016 29.700 0.069 0.000 0.970 18 E HN 0.212 8.619 8.360 0.080 0.000 0.545 19 G N -1.257 107.613 108.800 0.118 0.000 2.587 19 G HA2 -0.384 3.649 3.960 0.122 0.000 0.246 19 G HA3 -0.384 3.669 3.960 0.154 0.000 0.246 19 G C -0.251 174.780 174.900 0.219 0.000 1.058 19 G CA 1.504 46.694 45.100 0.149 0.000 0.658 19 G HN 0.385 8.732 8.290 0.096 0.000 0.538 20 E N 0.346 120.687 120.200 0.234 0.000 2.602 20 E HA 0.093 4.700 4.350 0.428 0.000 0.255 20 E C -1.020 175.744 176.600 0.272 0.000 1.268 20 E CA -0.936 55.647 56.400 0.305 0.000 1.007 20 E CB 0.680 30.547 29.700 0.280 0.000 1.208 20 E HN -0.072 8.230 8.360 0.188 0.172 0.584 21 Y N -0.561 119.805 120.300 0.109 0.000 2.361 21 Y HA 0.163 4.739 4.550 0.044 0.000 0.328 21 Y C -2.072 173.849 175.900 0.035 0.000 1.044 21 Y CA -0.845 57.285 58.100 0.050 0.000 1.085 21 Y CB 2.970 41.440 38.460 0.016 0.000 1.194 21 Y HN 0.112 8.588 8.280 0.327 0.000 0.438 22 C N 6.710 125.782 119.300 -0.380 0.000 2.388 22 C HA -0.006 4.415 4.460 -0.066 0.000 0.362 22 C C -0.763 174.071 174.990 -0.260 0.000 1.266 22 C CA -0.131 58.756 59.018 -0.219 0.000 2.028 22 C CB 1.552 29.180 27.740 -0.187 0.000 2.440 22 C HN 0.494 8.480 8.230 -0.618 -0.126 0.547 23 V N 8.619 128.536 119.914 0.005 0.000 2.911 23 V HA 0.260 4.466 4.120 0.144 0.000 0.237 23 V C -0.939 175.195 176.094 0.066 0.000 1.156 23 V CA 1.078 63.442 62.300 0.107 0.000 1.180 23 V CB 1.623 33.563 31.823 0.195 0.000 0.932 23 V HN 0.400 8.612 8.190 0.038 0.000 0.483 24 I N -2.418 118.198 120.570 0.077 0.000 2.882 24 I HA 0.248 4.457 4.170 0.065 0.000 0.298 24 I C -2.874 173.293 176.117 0.084 0.000 1.462 24 I CA -0.857 60.492 61.300 0.081 0.000 1.000 24 I CB 4.368 42.427 38.000 0.099 0.000 1.340 24 I HN -0.733 7.529 8.210 0.087 0.000 0.462 25 A N 4.762 127.620 122.820 0.064 0.000 2.500 25 A HA 0.309 4.598 4.320 -0.052 0.000 0.288 25 A C -2.973 174.628 177.584 0.028 0.000 1.045 25 A CA 0.077 52.112 52.037 -0.002 0.000 0.830 25 A CB 1.763 20.736 19.000 -0.045 0.000 1.337 25 A HN 0.270 8.487 8.150 0.112 0.000 0.400 26 V N 0.083 119.952 119.914 -0.074 0.000 3.547 26 V HA 0.261 4.493 4.120 0.186 0.000 0.289 26 V C -1.188 174.871 176.094 -0.058 0.000 1.226 26 V CA -2.980 59.327 62.300 0.012 0.000 0.966 26 V CB 2.591 34.391 31.823 -0.037 0.000 1.255 26 V HN -0.042 8.007 8.190 -0.235 0.000 0.466 27 Q N -0.335 119.448 119.800 -0.028 0.000 2.274 27 Q HA 0.284 4.601 4.340 -0.037 0.000 0.268 27 Q C -1.109 174.920 176.000 0.050 0.000 1.015 27 Q CA -0.909 54.880 55.803 -0.023 0.000 0.775 27 Q CB 3.134 31.834 28.738 -0.063 0.000 1.256 27 Q HN 0.220 8.495 8.270 0.009 0.000 0.442 28 G N 3.435 112.309 108.800 0.125 0.000 2.887 28 G HA2 0.359 4.424 3.960 0.174 0.000 0.277 28 G HA3 0.359 4.534 3.960 0.358 0.000 0.277 28 G C -2.991 172.051 174.900 0.237 0.000 1.346 28 G CA -1.918 43.319 45.100 0.229 0.000 1.058 28 G HN -0.143 8.225 8.290 0.131 0.000 0.535 29 V N -1.777 118.256 119.914 0.198 0.000 3.040 29 V HA 0.373 4.547 4.120 0.090 0.000 0.312 29 V C -2.015 173.997 176.094 -0.137 0.000 1.115 29 V CA -0.721 61.617 62.300 0.063 0.000 0.998 29 V CB 4.667 36.519 31.823 0.048 0.000 1.042 29 V HN 0.006 8.342 8.190 0.243 0.000 0.433 30 L N 3.972 125.086 121.223 -0.182 0.000 2.404 30 L HA 0.824 5.074 4.340 -0.461 -0.187 0.272 30 L C -2.014 174.754 176.870 -0.170 0.000 0.980 30 L CA -1.789 52.858 54.840 -0.321 0.000 0.836 30 L CB 3.213 45.055 42.059 -0.362 0.000 1.238 30 L HN 0.163 8.340 8.230 -0.088 0.000 0.408 31 C N 5.710 124.922 119.300 -0.146 0.000 2.329 31 C HA 0.393 4.810 4.460 -0.072 0.000 0.329 31 C C -1.346 173.595 174.990 -0.082 0.000 1.275 31 C CA -3.017 55.949 59.018 -0.087 0.000 1.726 31 C CB 1.000 28.704 27.740 -0.059 0.000 2.291 31 C HN 0.567 8.695 8.230 -0.170 0.000 0.514 32 K N 6.422 126.784 120.400 -0.064 0.000 2.482 32 K HA 0.231 4.520 4.320 -0.053 0.000 0.251 32 K C 0.351 176.928 176.600 -0.039 0.000 0.936 32 K CA -0.378 55.877 56.287 -0.054 0.000 0.791 32 K CB 2.744 35.210 32.500 -0.057 0.000 1.213 32 K HN -0.275 7.941 8.250 -0.058 0.000 0.428 33 G N 7.330 116.110 108.800 -0.032 0.000 2.704 33 G HA2 -0.448 3.499 3.960 -0.022 0.000 0.344 33 G HA3 -0.448 3.498 3.960 -0.024 0.000 0.344 33 G C -0.308 174.578 174.900 -0.023 0.000 1.200 33 G CA 2.173 47.258 45.100 -0.025 0.000 0.962 33 G HN 0.730 9.000 8.290 -0.033 0.000 0.552 34 D N 3.258 123.645 120.400 -0.022 0.000 2.673 34 D HA 0.174 4.803 4.640 -0.018 0.000 0.278 34 D C -1.500 174.788 176.300 -0.020 0.000 1.393 34 D CA -0.068 53.921 54.000 -0.019 0.000 0.805 34 D CB 0.359 41.150 40.800 -0.015 0.000 1.110 34 D HN -0.080 8.277 8.370 -0.022 0.000 0.476 35 S N 1.800 117.485 115.700 -0.025 0.000 2.601 35 S HA 0.194 4.650 4.470 -0.024 0.000 0.312 35 S C -1.037 173.542 174.600 -0.033 0.000 1.107 35 S CA -0.518 57.666 58.200 -0.028 0.000 1.129 35 S CB 0.413 63.596 63.200 -0.029 0.000 0.982 35 S HN 0.134 8.365 8.310 -0.028 0.062 0.469 36 R N 7.644 128.127 120.500 -0.029 0.000 2.491 36 R HA -0.045 4.273 4.340 -0.036 0.000 0.283 36 R C -0.233 176.044 176.300 -0.039 0.000 1.072 36 R CA 0.370 56.452 56.100 -0.031 0.000 1.048 36 R CB 0.431 30.721 30.300 -0.017 0.000 0.983 36 R HN 0.471 8.728 8.270 -0.023 0.000 0.450 37 Q N 4.982 124.753 119.800 -0.048 0.000 2.423 37 Q HA 0.348 4.647 4.340 -0.067 0.000 0.278 37 Q C -1.577 174.399 176.000 -0.040 0.000 1.097 37 Q CA -0.648 55.119 55.803 -0.059 0.000 0.809 37 Q CB 5.242 33.938 28.738 -0.070 0.000 1.391 37 Q HN 0.067 8.307 8.270 -0.050 0.000 0.428 38 S N 2.102 117.761 115.700 -0.068 0.000 2.478 38 S HA 0.363 4.914 4.470 0.134 0.000 0.312 38 S C -1.123 173.515 174.600 0.063 0.000 1.094 38 S CA -0.505 57.718 58.200 0.038 0.000 1.081 38 S CB 1.654 64.870 63.200 0.027 0.000 1.007 38 S HN 0.271 8.500 8.310 -0.135 0.000 0.475 39 R N 2.797 123.490 120.500 0.321 0.000 2.670 39 R HA 0.305 4.865 4.340 0.367 0.000 0.289 39 R C -2.388 174.156 176.300 0.406 0.000 0.965 39 R CA -1.099 55.235 56.100 0.390 0.000 0.899 39 R CB 3.509 34.045 30.300 0.393 0.000 1.173 39 R HN -0.325 8.131 8.270 0.310 0.000 0.456 40 L N 3.466 124.911 121.223 0.370 0.000 2.280 40 L HA 0.329 4.671 4.340 0.004 0.000 0.287 40 L C -2.494 174.468 176.870 0.152 0.000 1.023 40 L CA -1.900 53.019 54.840 0.131 0.000 0.819 40 L CB 1.476 43.569 42.059 0.058 0.000 1.212 40 L HN 0.026 8.513 8.230 0.429 0.000 0.420 41 L N 5.941 127.180 121.223 0.027 0.000 2.421 41 L HA 0.116 4.478 4.340 0.037 0.000 0.263 41 L C -0.212 176.680 176.870 0.036 0.000 1.122 41 L CA -0.467 54.353 54.840 -0.034 0.000 0.804 41 L CB 1.591 43.460 42.059 -0.318 0.000 1.150 41 L HN -0.385 7.828 8.230 -0.029 0.000 0.457 42 G N -0.289 108.604 108.800 0.156 0.000 2.759 42 G HA2 0.475 4.482 3.960 0.078 0.000 0.297 42 G HA3 0.475 4.683 3.960 0.414 0.000 0.297 42 G C -3.406 171.651 174.900 0.262 0.000 1.434 42 G CA -0.337 44.901 45.100 0.228 0.000 0.980 42 G HN -0.415 7.964 8.290 0.148 0.000 0.531 43 L N 3.140 124.481 121.223 0.196 0.000 2.356 43 L HA 0.600 5.065 4.340 0.207 0.000 0.277 43 L C -2.683 174.229 176.870 0.070 0.000 0.996 43 L CA -0.996 53.960 54.840 0.192 0.000 0.822 43 L CB 3.950 46.185 42.059 0.293 0.000 1.256 43 L HN 0.521 8.837 8.230 0.142 0.000 0.413 44 V N 6.273 126.151 119.914 -0.061 0.000 2.540 44 V HA 0.435 4.549 4.120 -0.010 0.000 0.302 44 V C -2.814 173.306 176.094 0.043 0.000 1.035 44 V CA -2.512 59.720 62.300 -0.112 0.000 0.873 44 V CB 3.314 34.821 31.823 -0.527 0.000 0.992 44 V HN -0.180 7.963 8.190 -0.078 0.000 0.428 45 R N 8.775 129.345 120.500 0.116 0.000 2.295 45 R HA 0.288 4.539 4.340 -0.148 0.000 0.324 45 R C -1.702 174.586 176.300 -0.020 0.000 0.968 45 R CA -1.441 54.657 56.100 -0.003 0.000 0.837 45 R CB 1.451 31.795 30.300 0.072 0.000 1.133 45 R HN -0.290 8.084 8.270 0.174 0.000 0.450 46 Y N 8.065 128.138 120.300 -0.379 0.000 2.335 46 Y HA 0.258 4.713 4.550 -0.158 0.000 0.338 46 Y C -2.398 173.217 175.900 -0.475 0.000 0.977 46 Y CA -1.401 56.480 58.100 -0.366 0.000 1.114 46 Y CB 3.510 41.684 38.460 -0.476 0.000 1.182 46 Y HN 0.306 8.364 8.280 -0.371 0.000 0.463 47 R N 4.948 124.873 120.500 -0.957 0.000 2.832 47 R HA 0.295 4.240 4.340 -0.657 0.000 0.271 47 R C -2.004 173.768 176.300 -0.880 0.000 0.996 47 R CA -1.882 53.761 56.100 -0.762 0.000 0.977 47 R CB 3.227 33.248 30.300 -0.466 0.000 1.168 47 R HN 0.059 7.801 8.270 -0.881 0.000 0.482 48 L N -0.536 120.367 121.223 -0.534 0.000 2.330 48 L HA 0.372 4.474 4.340 -0.398 0.000 0.271 48 L C 0.870 177.601 176.870 -0.232 0.000 1.013 48 L CA -1.763 52.861 54.840 -0.361 0.000 0.816 48 L CB 3.138 45.054 42.059 -0.240 0.000 1.287 48 L HN -0.118 7.853 8.230 -0.432 0.000 0.435 49 E N 1.882 121.986 120.200 -0.160 0.000 2.510 49 E HA -0.245 4.032 4.350 -0.120 0.000 0.202 49 E C -0.397 176.146 176.600 -0.095 0.000 1.072 49 E CA 2.302 58.635 56.400 -0.112 0.000 0.883 49 E CB -0.210 29.447 29.700 -0.071 0.000 0.818 49 E HN 0.535 8.811 8.360 -0.141 0.000 0.548 50 N N -4.605 114.032 118.700 -0.105 0.000 2.204 50 N HA 0.029 4.726 4.740 -0.071 0.000 0.219 50 N C -0.541 174.910 175.510 -0.098 0.000 1.151 50 N CA -0.881 52.117 53.050 -0.085 0.000 0.867 50 N CB -0.155 38.291 38.487 -0.069 0.000 1.043 50 N HN -0.392 7.790 8.380 -0.128 0.121 0.516 51 D N -2.338 117.987 120.400 -0.126 0.000 3.979 51 D HA -0.368 4.188 4.640 -0.141 0.000 0.197 51 D C -0.417 175.787 176.300 -0.160 0.000 0.939 51 D CA 2.711 56.632 54.000 -0.132 0.000 2.262 51 D CB -1.757 38.984 40.800 -0.098 0.000 1.166 51 D HN 0.407 8.528 8.370 -0.143 0.164 0.467 52 A N 3.070 125.809 122.820 -0.136 0.000 2.538 52 A HA -0.347 3.898 4.320 -0.125 0.000 0.282 52 A C -0.444 177.006 177.584 -0.223 0.000 0.945 52 A CA 1.268 53.217 52.037 -0.146 0.000 1.041 52 A CB -0.107 18.823 19.000 -0.116 0.000 0.791 52 A HN -0.292 7.755 8.150 -0.111 0.036 0.445 53 Q N 2.089 121.747 119.800 -0.236 0.000 2.418 53 Q HA 0.383 4.510 4.340 -0.466 -0.066 0.276 53 Q C -0.761 175.010 176.000 -0.382 0.000 1.081 53 Q CA -1.381 54.202 55.803 -0.365 0.000 0.864 53 Q CB 3.278 31.814 28.738 -0.337 0.000 1.384 53 Q HN -0.215 7.952 8.270 -0.172 0.000 0.467 54 E N -3.813 116.016 120.200 -0.619 0.000 2.412 54 E HA 0.405 4.852 4.350 -0.157 -0.191 0.279 54 E C -2.006 174.225 176.600 -0.614 0.000 0.984 54 E CA -1.491 54.599 56.400 -0.515 0.000 0.788 54 E CB 3.134 32.345 29.700 -0.815 0.000 1.277 54 E HN 0.368 8.275 8.360 -0.756 0.000 0.455 55 H N 0.170 119.311 119.070 0.118 0.000 2.821 55 H HA 0.661 5.351 4.556 0.223 0.000 0.373 55 H C -1.199 174.402 175.328 0.455 0.000 1.165 55 H CA -0.831 55.361 56.048 0.239 0.000 1.154 55 H CB 4.359 34.174 29.762 0.088 0.000 1.765 55 H HN -0.315 8.303 8.280 0.325 -0.143 0.549 56 A N -1.115 122.014 122.820 0.515 0.000 2.589 56 A HA 0.231 4.769 4.320 0.363 0.000 0.296 56 A C -3.231 174.566 177.584 0.355 0.000 1.062 56 A CA -0.353 51.943 52.037 0.432 0.000 0.686 56 A CB 3.689 22.980 19.000 0.485 0.000 1.282 56 A HN 0.087 8.490 8.150 0.421 0.000 0.404 57 L N 1.174 122.597 121.223 0.333 0.000 2.270 57 L HA 0.440 4.968 4.340 0.313 0.000 0.286 57 L C -1.878 175.231 176.870 0.398 0.000 1.059 57 L CA -1.337 53.698 54.840 0.324 0.000 0.839 57 L CB 0.983 43.195 42.059 0.255 0.000 1.221 57 L HN 0.018 8.420 8.230 0.287 0.000 0.431 58 F N 5.614 125.593 119.950 0.050 0.000 2.429 58 F HA -0.044 4.380 4.527 -0.172 0.000 0.348 58 F C -1.214 174.526 175.800 -0.099 0.000 1.109 58 F CA -1.209 56.737 58.000 -0.090 0.000 1.232 58 F CB 1.216 40.175 39.000 -0.069 0.000 1.157 58 F HN -0.127 8.485 8.300 0.520 0.000 0.564 59 L N 1.640 122.753 121.223 -0.182 0.000 2.325 59 L HA 0.297 4.665 4.340 0.046 0.000 0.281 59 L C -2.309 174.388 176.870 -0.288 0.000 1.004 59 L CA -0.539 54.234 54.840 -0.112 0.000 0.823 59 L CB 3.023 45.038 42.059 -0.074 0.000 1.236 59 L HN -0.147 7.846 8.230 -0.396 0.000 0.415 60 Y N 5.711 126.048 120.300 0.060 0.000 2.341 60 Y HA 0.377 5.085 4.550 0.047 -0.129 0.338 60 Y C -0.962 175.000 175.900 0.104 0.000 0.965 60 Y CA -1.341 56.800 58.100 0.068 0.000 1.108 60 Y CB 3.208 41.710 38.460 0.071 0.000 1.180 60 Y HN 0.635 9.085 8.280 0.282 0.000 0.458 61 T N 3.158 117.843 114.554 0.218 0.000 2.847 61 T HA 0.029 4.496 4.350 0.196 0.000 0.279 61 T C -1.783 173.075 174.700 0.263 0.000 0.984 61 T CA -0.444 61.767 62.100 0.185 0.000 0.988 61 T CB 1.031 69.948 68.868 0.082 0.000 1.040 61 T HN -0.162 8.179 8.240 0.168 0.000 0.528 62 H N 0.728 119.842 119.070 0.073 0.000 3.081 62 H HA 0.279 4.867 4.556 0.054 0.000 0.322 62 H C -1.682 173.669 175.328 0.039 0.000 1.266 62 H CA -0.969 55.113 56.048 0.057 0.000 1.279 62 H CB 1.855 31.651 29.762 0.057 0.000 1.954 62 H HN 0.006 8.294 8.280 0.014 0.000 0.530 63 R N 2.230 122.667 120.500 -0.106 0.000 3.141 63 R HA -0.061 4.174 4.340 -0.175 0.000 0.244 63 R C 0.177 176.340 176.300 -0.229 0.000 1.161 63 R CA 0.419 56.431 56.100 -0.147 0.000 1.091 63 R CB 0.606 30.898 30.300 -0.013 0.000 0.957 63 R HN 0.394 8.708 8.270 0.073 0.000 0.512 64 R N -0.965 119.492 120.500 -0.072 0.000 2.075 64 R HA -0.232 4.080 4.340 -0.047 0.000 0.232 64 R C 0.624 177.000 176.300 0.126 0.000 1.126 64 R CA 2.228 58.326 56.100 -0.004 0.000 0.963 64 R CB 0.592 30.893 30.300 0.002 0.000 0.858 64 R HN 0.170 8.413 8.270 -0.046 0.000 0.435 65 M N -4.747 114.928 119.600 0.126 0.000 2.687 65 M HA 0.108 4.674 4.480 0.144 0.000 0.413 65 M C -1.391 174.983 176.300 0.124 0.000 1.216 65 M CA -0.749 54.627 55.300 0.125 0.000 0.871 65 M CB 0.997 33.635 32.600 0.064 0.000 1.481 65 M HN -0.507 7.835 8.290 0.086 0.000 0.521 66 A N 1.024 123.963 122.820 0.199 0.000 2.346 66 A HA 0.046 4.417 4.320 0.084 0.000 0.242 66 A C 0.691 178.343 177.584 0.114 0.000 1.323 66 A CA 0.485 52.608 52.037 0.144 0.000 0.940 66 A CB -1.703 17.382 19.000 0.142 0.000 0.943 66 A HN 0.373 8.689 8.150 0.278 0.000 0.501 67 I N -1.941 118.656 120.570 0.045 0.000 2.226 67 I HA -0.492 3.550 4.170 -0.214 0.000 0.245 67 I C 1.286 177.361 176.117 -0.069 0.000 1.100 67 I CA 2.502 63.740 61.300 -0.103 0.000 1.374 67 I CB -0.135 37.785 38.000 -0.135 0.000 1.057 67 I HN -0.212 7.896 8.210 0.078 0.149 0.413 68 T N -2.377 112.157 114.554 -0.034 0.000 2.812 68 T HA -0.445 3.878 4.350 -0.044 0.000 0.261 68 T C 0.698 175.373 174.700 -0.042 0.000 1.031 68 T CA 3.681 65.761 62.100 -0.034 0.000 1.158 68 T CB 0.129 68.989 68.868 -0.013 0.000 0.836 68 T HN -0.153 8.078 8.240 -0.014 0.000 0.488 69 G N -2.738 106.041 108.800 -0.034 0.000 2.218 69 G HA2 -0.343 3.583 3.960 -0.056 0.000 0.216 69 G HA3 -0.343 3.583 3.960 -0.055 0.000 0.216 69 G C 0.241 175.136 174.900 -0.008 0.000 0.994 69 G CA 0.979 46.054 45.100 -0.041 0.000 0.637 69 G HN -0.627 7.618 8.290 -0.017 0.035 0.505 70 D N 1.294 121.695 120.400 0.003 0.000 2.097 70 D HA -0.207 4.439 4.640 0.010 0.000 0.195 70 D C 0.092 176.409 176.300 0.029 0.000 0.989 70 D CA 1.459 55.468 54.000 0.014 0.000 0.827 70 D CB -0.458 40.350 40.800 0.014 0.000 0.966 70 D HN 0.158 8.438 8.370 -0.002 0.089 0.456 71 D N 0.276 120.700 120.400 0.041 0.000 3.010 71 D HA 0.182 4.851 4.640 0.049 0.000 0.347 71 D C -1.538 174.810 176.300 0.081 0.000 1.340 71 D CA -0.793 53.240 54.000 0.054 0.000 0.858 71 D CB 0.476 41.305 40.800 0.048 0.000 1.111 71 D HN 0.004 8.399 8.370 0.040 0.000 0.482 72 V N -1.204 118.764 119.914 0.090 0.000 2.711 72 V HA 0.286 4.497 4.120 0.151 0.000 0.304 72 V C -2.791 173.413 176.094 0.184 0.000 1.097 72 V CA -0.515 61.869 62.300 0.141 0.000 0.906 72 V CB 1.609 33.517 31.823 0.142 0.000 1.015 72 V HN -0.755 7.477 8.190 0.070 0.000 0.427 73 S N 5.167 121.016 115.700 0.249 0.000 2.671 73 S HA 0.205 4.961 4.470 0.476 0.000 0.277 73 S C -1.202 173.535 174.600 0.228 0.000 1.165 73 S CA -2.069 56.323 58.200 0.320 0.000 0.822 73 S CB 2.706 66.008 63.200 0.169 0.000 1.150 73 S HN -0.054 8.378 8.310 0.203 0.000 0.479 74 L N 2.091 123.334 121.223 0.034 0.000 2.678 74 L HA -0.214 3.768 4.340 -0.834 -0.142 0.285 74 L C 0.428 177.172 176.870 -0.211 0.000 1.233 74 L CA 1.514 56.134 54.840 -0.367 0.000 0.920 74 L CB 0.060 41.902 42.059 -0.362 0.000 1.176 74 L HN 0.620 8.962 8.230 0.187 0.000 0.495 75 D N 4.787 125.037 120.400 -0.250 0.000 2.473 75 D HA 0.241 4.822 4.640 -0.098 0.000 0.230 75 D C -0.462 175.741 176.300 -0.163 0.000 1.097 75 D CA 0.394 54.313 54.000 -0.136 0.000 0.861 75 D CB 2.726 43.494 40.800 -0.053 0.000 1.114 75 D HN 0.569 8.709 8.370 -0.383 0.000 0.500 76 Q N -2.213 117.439 119.800 -0.247 0.000 2.833 76 Q HA 0.294 4.512 4.340 -0.203 0.000 0.340 76 Q C -2.183 173.610 176.000 -0.345 0.000 0.800 76 Q CA -0.524 55.144 55.803 -0.225 0.000 0.821 76 Q CB 4.279 32.944 28.738 -0.123 0.000 1.340 76 Q HN -0.674 7.391 8.270 -0.342 0.000 0.515 77 I N -0.496 119.914 120.570 -0.267 0.000 2.680 77 I HA 0.053 3.984 4.170 -0.398 0.000 0.291 77 I C -1.502 174.545 176.117 -0.117 0.000 1.244 77 I CA -0.495 60.624 61.300 -0.301 0.000 1.042 77 I CB 3.447 41.221 38.000 -0.377 0.000 1.277 77 I HN 0.178 8.278 8.210 -0.183 0.000 0.423 78 V N 6.573 126.479 119.914 -0.014 0.000 2.443 78 V HA 0.437 4.600 4.120 0.071 0.000 0.272 78 V C -2.379 173.824 176.094 0.182 0.000 1.002 78 V CA -2.938 59.424 62.300 0.103 0.000 0.840 78 V CB 2.343 34.267 31.823 0.168 0.000 1.042 78 V HN 0.184 8.372 8.190 -0.004 0.000 0.446 79 P HA 0.242 4.810 4.420 0.248 0.000 0.287 79 P C -0.668 176.787 177.300 0.259 0.000 1.281 79 P CA -0.975 62.266 63.100 0.234 0.000 0.781 79 P CB 0.503 32.359 31.700 0.260 0.000 0.903 80 L N 4.654 125.981 121.223 0.174 0.000 2.584 80 L HA -0.213 4.092 4.340 -0.058 0.000 0.272 80 L C -0.404 176.564 176.870 0.163 0.000 1.195 80 L CA 1.044 55.904 54.840 0.034 0.000 0.920 80 L CB 0.162 42.149 42.059 -0.120 0.000 1.173 80 L HN 0.196 8.533 8.230 0.177 0.000 0.489 81 S N 3.038 118.877 115.700 0.231 0.000 2.661 81 S HA 0.186 4.773 4.470 0.194 0.000 0.285 81 S C -0.320 174.411 174.600 0.219 0.000 1.138 81 S CA -0.923 57.416 58.200 0.233 0.000 0.855 81 S CB 2.841 66.201 63.200 0.266 0.000 1.136 81 S HN -0.383 8.119 8.310 0.321 0.000 0.484 82 K N 1.697 122.194 120.400 0.163 0.000 2.063 82 K HA -0.260 4.133 4.320 0.122 0.000 0.208 82 K C 0.552 177.246 176.600 0.156 0.000 1.048 82 K CA 2.555 58.922 56.287 0.135 0.000 0.928 82 K CB -0.485 32.072 32.500 0.096 0.000 0.713 82 K HN 0.457 8.798 8.250 0.151 0.000 0.442 83 D N -5.319 115.170 120.400 0.147 0.000 2.389 83 D HA -0.209 4.481 4.640 0.085 0.000 0.221 83 D C -0.875 175.500 176.300 0.125 0.000 0.974 83 D CA 0.380 54.447 54.000 0.111 0.000 0.923 83 D CB -0.422 40.427 40.800 0.082 0.000 0.892 83 D HN -0.101 8.358 8.370 0.147 0.000 0.518 84 F N 1.161 121.144 119.950 0.055 0.000 2.471 84 F HA -0.145 4.414 4.527 0.054 0.000 0.353 84 F C -1.193 174.634 175.800 0.046 0.000 1.113 84 F CA 1.787 59.819 58.000 0.054 0.000 1.262 84 F CB 0.875 39.912 39.000 0.062 0.000 1.146 84 F HN -0.517 7.746 8.300 0.332 0.235 0.578 85 M N 5.431 125.070 119.600 0.064 0.000 2.449 85 M HA 0.187 4.845 4.480 0.296 0.000 0.291 85 M C -2.315 174.010 176.300 0.043 0.000 1.148 85 M CA -0.774 54.614 55.300 0.147 0.000 0.925 85 M CB 3.707 36.349 32.600 0.070 0.000 1.767 85 M HN -0.284 7.678 8.290 -0.546 0.000 0.503 86 L N 1.110 122.419 121.223 0.143 0.000 2.307 86 L HA 0.667 5.183 4.340 0.074 -0.131 0.284 86 L C -0.965 175.954 176.870 0.080 0.000 1.023 86 L CA -1.427 53.483 54.840 0.117 0.000 0.810 86 L CB 0.951 43.117 42.059 0.177 0.000 1.231 86 L HN 0.185 8.523 8.230 0.179 0.000 0.423 87 E N 2.867 123.106 120.200 0.064 0.000 2.199 87 E HA 0.290 4.674 4.350 0.056 0.000 0.265 87 E C -0.939 175.701 176.600 0.066 0.000 0.882 87 E CA -1.394 55.040 56.400 0.056 0.000 0.759 87 E CB 3.043 32.765 29.700 0.037 0.000 1.148 87 E HN 0.812 9.098 8.360 0.062 0.111 0.412 88 E N 4.248 124.487 120.200 0.065 0.000 2.366 88 E HA -0.122 4.277 4.350 0.083 0.000 0.266 88 E C -0.447 176.187 176.600 0.057 0.000 1.051 88 E CA 0.124 56.566 56.400 0.070 0.000 0.884 88 E CB 0.884 30.625 29.700 0.069 0.000 1.006 88 E HN 0.193 8.588 8.360 0.059 0.000 0.417 89 V N 3.466 123.415 119.914 0.060 0.000 2.649 89 V HA 0.070 4.212 4.120 0.038 0.000 0.292 89 V C 0.342 176.457 176.094 0.034 0.000 1.055 89 V CA -0.550 61.776 62.300 0.044 0.000 1.023 89 V CB 0.708 32.557 31.823 0.044 0.000 0.992 89 V HN 0.207 8.440 8.190 0.072 0.000 0.480 90 S N 6.846 122.560 115.700 0.023 0.000 3.361 90 S HA -0.141 4.339 4.470 0.017 0.000 0.396 90 S C -0.781 173.825 174.600 0.009 0.000 1.165 90 S CA -0.188 58.021 58.200 0.015 0.000 1.192 90 S CB -0.366 62.839 63.200 0.008 0.000 0.843 90 S HN 0.169 8.492 8.310 0.022 0.000 0.528 91 P HA -0.183 4.235 4.420 -0.004 0.000 0.208 91 P C 0.079 177.360 177.300 -0.032 0.000 1.180 91 P CA 1.114 64.209 63.100 -0.008 0.000 0.935 91 P CB 0.233 31.931 31.700 -0.003 0.000 0.785 92 D N -3.496 116.886 120.400 -0.029 0.000 2.782 92 D HA -0.153 4.468 4.640 -0.031 0.000 0.230 92 D C 0.434 176.698 176.300 -0.060 0.000 1.165 92 D CA 0.214 54.193 54.000 -0.035 0.000 0.664 92 D CB -0.487 40.299 40.800 -0.023 0.000 1.056 92 D HN 0.160 8.518 8.370 -0.019 0.000 0.423 93 G N -1.290 107.453 108.800 -0.095 0.000 2.692 93 G HA2 -0.075 3.810 3.960 -0.125 0.000 0.209 93 G HA3 -0.075 3.753 3.960 -0.220 0.000 0.209 93 G C -0.072 174.723 174.900 -0.175 0.000 1.166 93 G CA 1.409 46.415 45.100 -0.156 0.000 0.844 93 G HN 0.197 8.397 8.290 -0.089 0.036 0.596 94 E N -4.434 115.657 120.200 -0.180 0.000 1.237 94 E HA -0.114 4.187 4.350 -0.083 0.000 0.205 94 E C -1.044 175.507 176.600 -0.082 0.000 0.979 94 E CA 0.302 56.623 56.400 -0.131 0.000 0.945 94 E CB 0.088 29.692 29.700 -0.160 0.000 4.739 94 E HN -0.418 7.839 8.360 -0.172 0.000 0.646 95 L N -2.576 118.585 121.223 -0.105 0.000 5.204 95 L HA 0.096 4.452 4.340 0.027 0.000 0.544 95 L C -2.368 174.572 176.870 0.116 0.000 0.708 95 L CA 0.658 55.515 54.840 0.029 0.000 2.326 95 L CB 1.130 43.251 42.059 0.103 0.000 2.233 95 L HN -0.289 7.809 8.230 -0.221 0.000 0.566 96 Y N -5.109 115.206 120.300 0.024 0.000 2.482 96 Y HA 0.246 4.824 4.550 0.047 0.000 0.334 96 Y C -0.897 175.028 175.900 0.042 0.000 1.091 96 Y CA -1.416 56.708 58.100 0.039 0.000 1.027 96 Y CB 0.979 39.465 38.460 0.044 0.000 1.306 96 Y HN -0.825 7.210 8.280 -0.409 0.000 0.446 97 I N 0.897 121.588 120.570 0.202 0.000 2.852 97 I HA -0.137 4.037 4.170 0.007 0.000 0.264 97 I C -0.315 175.972 176.117 0.284 0.000 1.179 97 I CA 0.535 61.917 61.300 0.136 0.000 1.480 97 I CB 0.083 38.150 38.000 0.111 0.000 1.111 97 I HN 0.245 8.600 8.210 0.241 0.000 0.441 98 L N -1.144 120.343 121.223 0.440 0.000 2.350 98 L HA 0.073 4.691 4.340 0.330 -0.080 0.209 98 L C 0.978 178.111 176.870 0.439 0.000 1.215 98 L CA 0.981 56.070 54.840 0.415 0.000 2.667 98 L CB -0.091 42.203 42.059 0.392 0.000 2.466 98 L HN -0.811 7.689 8.230 0.451 0.000 1.095 99 G N -1.009 107.867 108.800 0.127 0.000 2.438 99 G HA2 -0.278 2.708 3.960 -1.623 0.000 0.191 99 G HA3 -0.278 2.917 3.960 -1.275 0.000 0.191 99 G C -0.870 173.862 174.900 -0.280 0.000 0.240 99 G CA 1.415 46.094 45.100 -0.701 0.000 1.036 99 G HN 0.345 8.866 8.290 0.383 0.000 0.458 100 S N -2.994 112.442 115.700 -0.441 0.000 2.488 100 S HA -0.323 4.089 4.470 -0.098 0.000 0.258 100 S C -1.748 172.934 174.600 0.137 0.000 1.281 100 S CA 1.420 59.571 58.200 -0.080 0.000 1.334 100 S CB -0.362 62.816 63.200 -0.036 0.000 1.647 100 S HN 0.196 7.844 8.310 -1.102 0.000 0.635 101 D N -5.130 115.422 120.400 0.252 0.000 2.764 101 D HA 0.003 4.832 4.640 0.235 -0.048 0.293 101 D C -1.931 174.546 176.300 0.294 0.000 1.287 101 D CA -0.439 53.710 54.000 0.248 0.000 0.768 101 D CB 2.063 42.966 40.800 0.170 0.000 1.288 101 D HN -0.758 7.692 8.370 0.293 0.096 0.426 102 V N 0.033 120.077 119.914 0.218 0.000 2.447 102 V HA 0.163 4.416 4.120 0.221 0.000 0.292 102 V C -1.360 174.837 176.094 0.172 0.000 1.021 102 V CA -1.272 61.146 62.300 0.196 0.000 0.850 102 V CB 2.302 34.218 31.823 0.155 0.000 1.005 102 V HN 0.442 8.743 8.190 0.186 0.000 0.426 103 T N 9.401 124.054 114.554 0.164 0.000 2.753 103 T HA 0.244 4.680 4.350 0.143 0.000 0.297 103 T C -1.390 173.396 174.700 0.143 0.000 0.981 103 T CA -0.242 61.943 62.100 0.142 0.000 0.956 103 T CB -0.096 68.842 68.868 0.116 0.000 0.936 103 T HN 0.332 8.678 8.240 0.177 0.000 0.463 104 V N 6.033 126.045 119.914 0.164 0.000 2.760 104 V HA 0.230 4.433 4.120 0.139 0.000 0.309 104 V C -3.135 173.070 176.094 0.184 0.000 1.077 104 V CA -2.042 60.358 62.300 0.168 0.000 0.910 104 V CB 3.331 35.268 31.823 0.190 0.000 1.008 104 V HN -0.023 8.277 8.190 0.183 0.000 0.424 105 Q N 7.506 127.392 119.800 0.143 0.000 2.327 105 Q HA 0.486 5.070 4.340 0.175 -0.139 0.270 105 Q C -1.658 174.397 176.000 0.093 0.000 1.022 105 Q CA -2.527 53.353 55.803 0.128 0.000 0.773 105 Q CB 2.970 31.756 28.738 0.079 0.000 1.251 105 Q HN -0.036 8.307 8.270 0.121 0.000 0.457 106 L N 7.405 128.687 121.223 0.098 0.000 2.315 106 L HA 0.107 4.404 4.340 -0.072 0.000 0.283 106 L C -1.065 175.730 176.870 -0.125 0.000 1.089 106 L CA 0.033 54.845 54.840 -0.046 0.000 0.833 106 L CB -0.360 41.669 42.059 -0.050 0.000 1.170 106 L HN -0.052 8.292 8.230 0.190 0.000 0.442 107 N N 4.693 123.281 118.700 -0.186 0.000 3.170 107 N HA 0.339 5.016 4.740 -0.104 0.000 0.305 107 N C -0.642 174.732 175.510 -0.228 0.000 1.499 107 N CA -0.652 52.309 53.050 -0.148 0.000 1.110 107 N CB -0.031 38.413 38.487 -0.071 0.000 1.390 107 N HN 0.398 8.665 8.380 -0.189 0.000 0.508 108 T N -0.915 113.445 114.554 -0.323 0.000 2.732 108 T HA 0.121 4.439 4.350 -0.318 -0.159 0.287 108 T C 0.458 175.089 174.700 -0.115 0.000 0.993 108 T CA -1.271 60.653 62.100 -0.293 0.000 0.966 108 T CB 1.725 70.402 68.868 -0.320 0.000 1.047 108 T HN -0.482 7.567 8.240 -0.318 0.000 0.527 109 A N 0.051 122.839 122.820 -0.053 0.000 1.958 109 A HA -0.236 4.297 4.320 -0.013 -0.221 0.221 109 A C -0.007 177.560 177.584 -0.029 0.000 1.178 109 A CA 2.571 54.596 52.037 -0.020 0.000 0.642 109 A CB 0.017 19.020 19.000 0.004 0.000 0.816 109 A HN 0.401 8.531 8.150 -0.033 0.000 0.453 110 E N -6.830 113.348 120.200 -0.037 0.000 2.489 110 E HA 0.033 4.366 4.350 -0.028 0.000 0.208 110 E C 0.051 176.631 176.600 -0.034 0.000 0.814 110 E CA -0.535 55.846 56.400 -0.032 0.000 1.348 110 E CB 1.642 31.325 29.700 -0.028 0.000 1.334 110 E HN -0.599 7.717 8.360 -0.044 0.017 0.672 111 L N 3.114 124.311 121.223 -0.044 0.000 2.462 111 L HA -0.044 4.292 4.340 -0.007 0.000 0.272 111 L C -1.478 175.367 176.870 -0.042 0.000 1.166 111 L CA 0.798 55.619 54.840 -0.031 0.000 0.880 111 L CB 0.178 42.218 42.059 -0.032 0.000 1.142 111 L HN -0.185 8.015 8.230 -0.051 0.000 0.473 112 K N 6.464 126.862 120.400 -0.003 0.000 2.740 112 K HA 0.611 5.211 4.320 -0.008 -0.284 0.246 112 K C -2.078 174.541 176.600 0.031 0.000 1.021 112 K CA -0.826 55.462 56.287 0.001 0.000 1.021 112 K CB 1.687 34.179 32.500 -0.013 0.000 1.233 112 K HN 0.032 8.289 8.250 0.012 0.000 0.497 113 L N 2.919 124.192 121.223 0.083 0.000 2.301 113 L HA 0.374 4.710 4.340 -0.006 0.000 0.249 113 L C -2.347 174.569 176.870 0.076 0.000 1.069 113 L CA -2.161 52.715 54.840 0.060 0.000 0.865 113 L CB 5.088 47.211 42.059 0.108 0.000 1.467 113 L HN -0.278 8.019 8.230 0.113 0.000 0.419 114 V N -0.900 118.961 119.914 -0.088 0.000 2.407 114 V HA 0.209 4.386 4.120 0.095 0.000 0.291 114 V C -1.425 174.533 176.094 -0.228 0.000 1.018 114 V CA -0.569 61.704 62.300 -0.046 0.000 0.842 114 V CB 1.133 32.922 31.823 -0.056 0.000 0.996 114 V HN 0.217 8.276 8.190 -0.218 0.000 0.426 115 F N 6.869 126.849 119.950 0.050 0.000 2.469 115 F HA 0.818 5.650 4.527 0.049 -0.275 0.332 115 F C -1.112 174.726 175.800 0.064 0.000 1.103 115 F CA -1.933 56.100 58.000 0.056 0.000 0.979 115 F CB 3.790 42.827 39.000 0.062 0.000 1.137 115 F HN 0.091 8.608 8.300 0.362 0.000 0.463 116 Q N 4.209 124.128 119.800 0.198 0.000 2.508 116 Q HA 0.692 5.355 4.340 0.161 -0.226 0.247 116 Q C -0.881 175.217 176.000 0.162 0.000 1.047 116 Q CA -1.656 54.239 55.803 0.154 0.000 0.783 116 Q CB 0.644 29.439 28.738 0.095 0.000 1.172 116 Q HN -0.021 8.345 8.270 0.159 0.000 0.515 117 L N 5.702 127.026 121.223 0.168 0.000 2.379 117 L HA 0.604 5.020 4.340 0.126 0.000 0.269 117 L C -1.982 174.969 176.870 0.134 0.000 1.084 117 L CA -3.193 51.728 54.840 0.135 0.000 0.802 117 L CB -0.016 42.112 42.059 0.114 0.000 1.175 117 L HN -0.152 8.186 8.230 0.180 0.000 0.448 118 P HA 0.056 4.574 4.420 0.164 0.000 0.276 118 P C -0.514 176.884 177.300 0.164 0.000 1.230 118 P CA -1.011 62.177 63.100 0.147 0.000 0.776 118 P CB 0.535 32.307 31.700 0.120 0.000 0.888 119 F N 4.569 124.556 119.950 0.061 0.000 2.395 119 F HA -0.417 4.140 4.527 0.051 0.000 0.421 119 F C 0.925 176.751 175.800 0.042 0.000 0.942 119 F CA 1.607 59.634 58.000 0.046 0.000 1.107 119 F CB 0.220 39.234 39.000 0.023 0.000 0.895 119 F HN 0.190 8.697 8.300 0.345 0.000 0.522 120 G N 7.591 115.960 108.800 -0.720 0.000 2.693 120 G HA2 -0.576 3.143 3.960 -0.401 0.000 0.354 120 G HA3 -0.576 2.901 3.960 -0.806 0.000 0.354 120 G C -0.295 174.488 174.900 -0.196 0.000 1.207 120 G CA 0.892 45.660 45.100 -0.553 0.000 0.958 120 G HN 0.319 8.205 8.290 -0.675 0.000 0.560 121 S N 0.100 115.726 115.700 -0.124 0.000 4.150 121 S HA -0.444 4.042 4.470 0.027 0.000 0.541 121 S C 1.480 176.113 174.600 0.055 0.000 1.860 121 S CA 2.692 60.901 58.200 0.016 0.000 4.226 121 S CB -1.382 61.863 63.200 0.076 0.000 0.445 121 S HN 0.288 8.486 8.310 -0.187 0.000 0.470 122 H N 3.044 122.106 119.070 -0.013 0.000 2.551 122 H HA 0.028 4.584 4.556 0.000 0.000 0.266 122 H C 2.072 177.411 175.328 0.018 0.000 0.964 122 H CA 1.623 57.670 56.048 -0.001 0.000 1.180 122 H CB -0.005 29.755 29.762 -0.002 0.000 1.408 122 H HN 0.278 8.664 8.280 0.177 0.000 0.563 123 T N 2.035 116.597 114.554 0.013 0.000 2.896 123 T HA -0.266 4.112 4.350 0.047 0.000 0.263 123 T C 1.199 175.902 174.700 0.006 0.000 1.050 123 T CA 3.869 65.981 62.100 0.021 0.000 1.140 123 T CB 0.127 69.013 68.868 0.031 0.000 0.877 123 T HN 0.800 8.910 8.240 0.031 0.149 0.457 124 R N 1.141 121.595 120.500 -0.077 0.000 2.091 124 R HA -0.361 3.924 4.340 -0.092 0.000 0.238 124 R C 1.698 177.950 176.300 -0.081 0.000 1.136 124 R CA 3.763 59.805 56.100 -0.096 0.000 0.959 124 R CB -0.244 29.975 30.300 -0.135 0.000 0.856 124 R HN -0.763 7.328 8.270 -0.103 0.117 0.437 125 T N -0.077 114.416 114.554 -0.102 0.000 2.720 125 T HA -0.355 3.940 4.350 -0.092 0.000 0.268 125 T C 1.413 176.076 174.700 -0.062 0.000 1.037 125 T CA 5.022 67.057 62.100 -0.108 0.000 1.144 125 T CB -0.646 68.107 68.868 -0.191 0.000 0.864 125 T HN 0.042 8.201 8.240 -0.126 0.006 0.444 126 F N 1.970 121.815 119.950 -0.175 0.000 2.069 126 F HA -0.293 4.170 4.527 -0.107 0.000 0.298 126 F C 0.868 176.621 175.800 -0.078 0.000 1.113 126 F CA 2.408 60.339 58.000 -0.116 0.000 1.214 126 F CB -0.161 38.780 39.000 -0.098 0.000 0.978 126 F HN -0.913 7.332 8.300 0.043 0.082 0.474 127 L N -2.536 118.528 121.223 -0.264 0.000 1.990 127 L HA -0.627 3.410 4.340 -0.504 0.000 0.213 127 L C 2.286 178.963 176.870 -0.323 0.000 1.072 127 L CA 3.349 57.984 54.840 -0.342 0.000 0.755 127 L CB -0.897 41.083 42.059 -0.132 0.000 0.889 127 L HN -0.530 7.698 8.230 -0.004 0.000 0.432 128 Q N -2.153 117.521 119.800 -0.210 0.000 2.096 128 Q HA -0.406 3.845 4.340 -0.148 0.000 0.204 128 Q C 2.843 178.733 176.000 -0.184 0.000 0.982 128 Q CA 3.201 58.905 55.803 -0.164 0.000 0.850 128 Q CB -0.276 28.393 28.738 -0.115 0.000 0.901 128 Q HN -0.519 7.652 8.270 -0.165 0.000 0.422 129 E N -0.821 119.257 120.200 -0.203 0.000 2.110 129 E HA -0.286 3.994 4.350 -0.116 0.000 0.193 129 E C 2.691 179.141 176.600 -0.249 0.000 0.988 129 E CA 2.682 58.980 56.400 -0.171 0.000 0.804 129 E CB -0.431 29.213 29.700 -0.093 0.000 0.745 129 E HN -0.475 7.764 8.360 -0.202 0.000 0.458 130 V N -0.256 119.407 119.914 -0.417 0.000 2.295 130 V HA -0.411 3.499 4.120 -0.350 0.000 0.246 130 V C 1.622 177.543 176.094 -0.288 0.000 1.049 130 V CA 3.715 65.764 62.300 -0.419 0.000 1.024 130 V CB -0.803 30.651 31.823 -0.615 0.000 0.648 130 V HN -0.162 7.595 8.190 -0.553 0.101 0.447 131 A N -1.910 120.774 122.820 -0.227 0.000 1.892 131 A HA -0.364 3.892 4.320 -0.107 0.000 0.218 131 A C 2.029 179.549 177.584 -0.107 0.000 1.188 131 A CA 3.036 55.000 52.037 -0.122 0.000 0.631 131 A CB -0.375 18.585 19.000 -0.066 0.000 0.822 131 A HN -0.570 7.426 8.150 -0.257 0.000 0.447 132 R N -2.852 117.567 120.500 -0.135 0.000 2.193 132 R HA -0.215 4.069 4.340 -0.093 0.000 0.213 132 R C 2.303 178.397 176.300 -0.343 0.000 1.055 132 R CA 1.895 57.902 56.100 -0.155 0.000 0.995 132 R CB 0.003 30.237 30.300 -0.110 0.000 0.893 132 R HN -0.497 7.686 8.270 -0.145 0.000 0.459 133 A N -3.567 119.004 122.820 -0.414 0.000 2.159 133 A HA -0.258 3.310 4.320 -1.253 0.000 0.222 133 A C -0.427 176.703 177.584 -0.756 0.000 1.163 133 A CA 2.359 53.954 52.037 -0.736 0.000 0.664 133 A CB -0.408 18.395 19.000 -0.328 0.000 0.803 133 A HN 0.004 7.842 8.150 -0.299 0.132 0.470 134 C N -8.213 110.856 119.300 -0.385 0.000 5.972 134 C HA 0.007 4.350 4.460 -0.196 0.000 0.265 134 C C -2.090 172.811 174.990 -0.149 0.000 0.598 134 C CA 1.242 60.134 59.018 -0.210 0.000 2.364 134 C CB -0.994 26.690 27.740 -0.094 0.000 1.677 134 C HN -0.703 7.251 8.230 -0.316 0.086 0.322 135 P HA -0.205 4.169 4.420 -0.077 0.000 0.217 135 P C -0.137 177.091 177.300 -0.120 0.000 1.148 135 P CA 1.465 64.509 63.100 -0.094 0.000 0.828 135 P CB 0.162 31.821 31.700 -0.068 0.000 0.783 136 G N -2.312 106.415 108.800 -0.122 0.000 2.467 136 G HA2 -0.423 3.532 3.960 -0.008 0.000 0.302 136 G HA3 -0.423 3.328 3.960 -0.348 0.000 0.302 136 G C -0.750 173.739 174.900 -0.684 0.000 0.930 136 G CA 0.390 45.339 45.100 -0.251 0.000 1.008 136 G HN -0.173 8.027 8.290 -0.108 0.025 0.512 137 F N -7.090 112.825 119.950 -0.059 0.000 2.494 137 F HA -0.548 3.958 4.527 -0.035 0.000 0.177 137 F C -1.109 174.673 175.800 -0.029 0.000 1.046 137 F CA -0.392 57.584 58.000 -0.040 0.000 0.829 137 F CB -2.056 36.921 39.000 -0.039 0.000 0.706 137 F HN -0.373 8.034 8.300 0.198 0.012 0.834 138 D N 2.424 122.712 120.400 -0.187 0.000 2.192 138 D HA 0.365 4.870 4.640 -0.225 0.000 0.246 138 D C -1.222 175.047 176.300 -0.051 0.000 1.042 138 D CA -2.997 50.897 54.000 -0.177 0.000 0.847 138 D CB 2.428 43.111 40.800 -0.195 0.000 1.186 138 D HN -0.547 7.752 8.370 -0.119 0.000 0.461 139 P HA -0.020 4.411 4.420 0.020 0.000 0.237 139 P C -0.981 176.317 177.300 -0.004 0.000 1.178 139 P CA 0.708 63.810 63.100 0.003 0.000 0.766 139 P CB 0.673 32.380 31.700 0.011 0.000 0.876 140 E N -2.514 117.674 120.200 -0.021 0.000 3.157 140 E HA 0.235 4.583 4.350 -0.003 0.000 0.203 140 E C -1.227 175.361 176.600 -0.020 0.000 0.982 140 E CA -1.224 55.166 56.400 -0.015 0.000 1.217 140 E CB -1.039 28.650 29.700 -0.019 0.000 1.123 140 E HN 0.074 8.345 8.360 -0.040 0.066 0.457 141 T N 4.219 118.761 114.554 -0.020 0.000 2.817 141 T HA -0.167 4.162 4.350 -0.035 0.000 0.295 141 T C -0.999 173.705 174.700 0.005 0.000 0.958 141 T CA 2.261 64.350 62.100 -0.019 0.000 1.157 141 T CB 0.472 69.328 68.868 -0.020 0.000 0.898 141 T HN -0.726 7.442 8.240 -0.016 0.063 0.536 142 R N 5.117 125.621 120.500 0.005 0.000 2.937 142 R HA 0.028 4.392 4.340 0.039 0.000 0.195 142 R C -2.521 173.790 176.300 0.018 0.000 1.522 142 R CA 0.404 56.518 56.100 0.023 0.000 0.947 142 R CB 0.815 31.130 30.300 0.024 0.000 1.503 142 R HN 0.159 8.424 8.270 -0.007 0.000 0.491 143 D N 0.388 120.800 120.400 0.021 0.000 3.036 143 D HA 0.151 4.794 4.640 0.006 0.000 0.244 143 D C -2.509 173.795 176.300 0.006 0.000 1.337 143 D CA -1.764 52.239 54.000 0.005 0.000 0.829 143 D CB -0.504 40.289 40.800 -0.013 0.000 1.478 143 D HN -0.107 8.281 8.370 0.030 0.000 0.570 144 P HA 0.067 4.546 4.420 0.099 0.000 0.269 144 P C -0.719 176.473 177.300 -0.180 0.000 1.209 144 P CA 0.113 63.241 63.100 0.047 0.000 0.776 144 P CB 0.691 32.525 31.700 0.224 0.000 0.876 145 E N 1.875 121.981 120.200 -0.157 0.000 2.278 145 E HA 0.319 4.281 4.350 -0.647 0.000 0.272 145 E C -1.433 175.135 176.600 -0.053 0.000 0.890 145 E CA -0.704 55.529 56.400 -0.277 0.000 0.770 145 E CB 2.023 31.736 29.700 0.022 0.000 1.212 145 E HN 0.344 8.745 8.360 0.069 0.000 0.415 146 F N 0.274 120.369 119.950 0.242 0.000 3.142 146 F HA 0.284 4.772 4.527 -0.065 0.000 0.376 146 F C 0.096 175.880 175.800 -0.027 0.000 1.161 146 F CA -0.686 57.338 58.000 0.040 0.000 0.988 146 F CB 0.393 39.390 39.000 -0.006 0.000 1.457 146 F HN 0.195 7.954 8.300 -0.903 0.000 0.516 147 E N 3.892 124.224 120.200 0.219 0.000 2.267 147 E HA -0.167 4.354 4.350 0.284 0.000 0.197 147 E C 0.672 177.414 176.600 0.236 0.000 0.998 147 E CA 3.066 59.608 56.400 0.237 0.000 0.830 147 E CB -0.661 29.128 29.700 0.148 0.000 0.751 147 E HN 0.422 8.762 8.360 -0.033 0.000 0.491 148 W N -6.263 115.105 121.300 0.113 0.000 2.863 148 W HA 0.116 4.810 4.660 0.056 0.000 0.258 148 W C 0.891 177.471 176.519 0.101 0.000 1.298 148 W CA -0.296 57.100 57.345 0.085 0.000 1.451 148 W CB -1.221 28.297 29.460 0.096 0.000 1.107 148 W HN 0.040 8.482 8.180 0.522 0.051 0.641 149 L N 2.778 123.654 121.223 -0.579 0.000 2.083 149 L HA -0.301 3.750 4.340 -0.480 0.000 0.209 149 L C 2.280 179.069 176.870 -0.135 0.000 1.083 149 L CA 2.453 57.020 54.840 -0.455 0.000 0.752 149 L CB -0.769 41.028 42.059 -0.436 0.000 0.899 149 L HN -0.211 7.483 8.230 -0.613 0.168 0.433 150 S N -1.573 114.083 115.700 -0.073 0.000 2.423 150 S HA -0.417 4.026 4.470 -0.045 0.000 0.238 150 S C 0.892 175.465 174.600 -0.045 0.000 1.028 150 S CA 2.908 61.087 58.200 -0.034 0.000 1.000 150 S CB -0.232 62.974 63.200 0.009 0.000 0.797 150 S HN -0.362 7.906 8.310 -0.051 0.012 0.487 151 R N -0.193 120.265 120.500 -0.069 0.000 2.091 151 R HA -0.230 4.056 4.340 -0.090 0.000 0.238 151 R C 0.883 177.057 176.300 -0.210 0.000 1.136 151 R CA 1.431 57.444 56.100 -0.143 0.000 0.959 151 R CB -0.090 30.084 30.300 -0.210 0.000 0.856 151 R HN -0.626 7.448 8.270 -0.052 0.165 0.437 152 H N 0.820 119.837 119.070 -0.088 0.000 2.732 152 H HA 0.041 4.567 4.556 -0.050 0.000 0.351 152 H C -0.253 175.009 175.328 -0.110 0.000 1.090 152 H CA 1.072 57.062 56.048 -0.096 0.000 1.431 152 H CB 0.731 30.395 29.762 -0.162 0.000 1.447 152 H HN 0.165 8.276 8.280 -0.077 0.124 0.582 153 T N 0.857 115.428 114.554 0.029 0.000 3.004 153 T HA 0.048 4.377 4.350 -0.035 0.000 0.266 153 T C -0.311 174.366 174.700 -0.038 0.000 0.986 153 T CA -0.967 61.122 62.100 -0.019 0.000 0.902 153 T CB 0.937 69.795 68.868 -0.016 0.000 1.118 153 T HN 0.056 8.335 8.240 0.065 0.000 0.522 154 C N -0.559 118.718 119.300 -0.038 0.000 0.168 154 C HA -0.440 3.960 4.460 -0.100 0.000 0.017 154 C C -0.249 174.715 174.990 -0.044 0.000 0.171 154 C CA 0.499 59.465 59.018 -0.087 0.000 0.499 154 C CB 0.519 28.164 27.740 -0.159 0.000 3.212 154 C HN -0.128 8.060 8.230 0.016 0.052 1.118 155 A N 1.582 124.380 122.820 -0.037 0.000 2.567 155 A HA -0.174 4.151 4.320 0.008 0.000 0.236 155 A C -0.290 177.282 177.584 -0.020 0.000 1.088 155 A CA 0.868 52.898 52.037 -0.011 0.000 0.776 155 A CB 0.293 19.294 19.000 0.000 0.000 1.033 155 A HN 0.157 8.273 8.150 -0.058 0.000 0.513 156 E N -0.243 119.952 120.200 -0.008 0.000 2.366 156 E HA -0.008 4.333 4.350 -0.016 0.000 0.266 156 E C -0.260 176.330 176.600 -0.017 0.000 1.015 156 E CA -1.419 54.974 56.400 -0.012 0.000 0.906 156 E CB -0.423 29.274 29.700 -0.005 0.000 0.979 156 E HN 0.053 8.414 8.360 0.001 0.000 0.443 157 P HA 0.107 4.511 4.420 -0.027 0.000 0.246 157 P C -1.538 175.751 177.300 -0.019 0.000 1.686 157 P CA -0.539 62.546 63.100 -0.025 0.000 0.867 157 P CB -0.679 31.002 31.700 -0.032 0.000 1.733 158 D N -0.330 120.062 120.400 -0.013 0.000 2.325 158 D HA 0.026 4.659 4.640 -0.011 0.000 0.225 158 D C 0.753 177.048 176.300 -0.009 0.000 1.096 158 D CA 0.188 54.182 54.000 -0.010 0.000 0.844 158 D CB -0.633 40.163 40.800 -0.007 0.000 0.925 158 D HN -0.127 8.107 8.370 -0.012 0.129 0.513 159 A N -0.221 122.593 122.820 -0.010 0.000 1.933 159 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 159 A C 0.175 177.753 177.584 -0.010 0.000 1.175 159 A CA 1.211 53.243 52.037 -0.009 0.000 0.628 159 A CB 0.053 19.047 19.000 -0.010 0.000 0.814 159 A HN -0.008 8.031 8.150 -0.013 0.103 0.444 160 E N -3.257 116.936 120.200 -0.013 0.000 2.539 160 E HA -0.302 4.040 4.350 -0.014 0.000 0.253 160 E C -0.549 176.043 176.600 -0.013 0.000 1.145 160 E CA 0.542 56.935 56.400 -0.013 0.000 0.738 160 E CB -1.644 28.050 29.700 -0.011 0.000 1.308 160 E HN 0.241 8.583 8.360 -0.014 0.009 0.409 161 S N 0.000 115.691 115.700 -0.014 0.000 2.498 161 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 161 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 161 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 161 S HN 0.000 8.280 8.310 -0.015 0.021 0.517