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 2cx3_1_D DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVcTKEL DATA SEQUENCE cTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L C 0.000 176.819 176.870 -0.086 0.000 1.165 4 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 4 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 5 V N 2.902 122.787 119.914 -0.049 0.000 2.555 5 V HA 0.692 4.812 4.120 0.001 0.000 0.283 5 V C -0.777 175.373 176.094 0.093 0.000 1.020 5 V CA -0.228 62.069 62.300 -0.005 0.000 0.883 5 V CB 1.382 33.151 31.823 -0.090 0.000 1.030 5 V HN 0.856 9.046 8.190 -0.000 0.000 0.448 6 E N 3.479 123.709 120.200 0.049 0.000 2.423 6 E HA 0.673 5.024 4.350 0.001 0.000 0.269 6 E C -0.545 176.076 176.600 0.036 0.000 0.948 6 E CA -0.718 55.693 56.400 0.019 0.000 0.802 6 E CB 1.385 31.076 29.700 -0.016 0.000 1.339 6 E HN 0.297 8.657 8.360 -0.000 0.000 0.445 7 L N 1.413 122.644 121.223 0.012 0.000 2.498 7 L HA 0.062 4.403 4.340 0.001 0.000 0.293 7 L C 1.833 178.727 176.870 0.040 0.000 1.271 7 L CA 2.182 57.043 54.840 0.035 0.000 0.831 7 L CB -0.867 41.205 42.059 0.022 0.000 1.091 7 L HN 1.021 9.251 8.230 -0.000 0.000 0.535 8 G N 0.968 109.799 108.800 0.051 0.000 2.693 8 G HA2 -0.372 3.588 3.960 0.001 0.000 0.240 8 G HA3 -0.372 3.588 3.960 0.001 0.000 0.240 8 G C 0.609 175.534 174.900 0.042 0.000 1.102 8 G CA 0.857 45.982 45.100 0.042 0.000 0.694 8 G HN 0.719 9.009 8.290 -0.000 0.000 0.531 9 E N 1.005 121.231 120.200 0.042 0.000 2.422 9 E HA 0.369 4.720 4.350 0.001 0.000 0.260 9 E C 0.405 177.038 176.600 0.056 0.000 1.108 9 E CA -0.231 56.191 56.400 0.037 0.000 0.943 9 E CB 0.274 29.989 29.700 0.025 0.000 0.961 9 E HN 0.368 8.728 8.360 -0.000 0.000 0.443 10 K N 1.679 122.109 120.400 0.049 0.000 2.227 10 K HA 0.346 4.667 4.320 0.001 0.000 0.280 10 K C -1.009 175.648 176.600 0.095 0.000 1.041 10 K CA -0.456 55.874 56.287 0.073 0.000 0.905 10 K CB 1.052 33.587 32.500 0.058 0.000 1.068 10 K HN 0.521 8.771 8.250 -0.000 0.000 0.470 11 A N 5.803 128.716 122.820 0.155 0.000 2.520 11 A HA 0.244 4.565 4.320 0.001 0.000 0.245 11 A C -2.280 175.431 177.584 0.211 0.000 1.072 11 A CA -1.067 51.076 52.037 0.176 0.000 0.761 11 A CB -0.294 18.901 19.000 0.324 0.000 1.004 11 A HN 0.571 8.721 8.150 -0.000 0.000 0.499 12 P HA 0.166 4.586 4.420 -0.000 0.000 0.271 12 P C -0.397 176.902 177.300 -0.002 0.000 1.216 12 P CA -0.187 62.944 63.100 0.052 0.000 0.771 12 P CB 0.653 32.334 31.700 -0.032 0.000 0.864 13 D N 2.122 122.291 120.400 -0.386 0.000 2.360 13 D HA 0.449 5.090 4.640 0.001 0.000 0.242 13 D C -0.663 175.496 176.300 -0.236 0.000 1.184 13 D CA 0.400 53.885 54.000 -0.859 0.000 0.930 13 D CB 0.174 40.269 40.800 -1.176 0.000 1.161 13 D HN 0.268 8.638 8.370 -0.000 0.000 0.447 14 F N -2.267 117.543 119.950 -0.234 0.000 2.829 14 F HA 0.472 5.000 4.527 0.001 0.000 0.319 14 F C -1.771 173.974 175.800 -0.092 0.000 1.153 14 F CA -0.972 56.965 58.000 -0.106 0.000 0.912 14 F CB 0.760 39.738 39.000 -0.036 0.000 1.292 14 F HN 0.125 8.425 8.300 -0.000 0.000 0.447 15 T N 3.106 117.848 114.554 0.313 0.000 2.928 15 T HA 0.751 5.102 4.350 0.001 0.000 0.296 15 T C -1.012 173.802 174.700 0.190 0.000 1.000 15 T CA -0.513 61.702 62.100 0.191 0.000 0.989 15 T CB 1.462 70.368 68.868 0.063 0.000 1.005 15 T HN 0.746 8.986 8.240 -0.000 0.000 0.442 16 L N 3.444 124.768 121.223 0.168 0.000 2.333 16 L HA 0.645 4.985 4.340 0.001 0.000 0.263 16 L C -2.607 174.265 176.870 0.002 0.000 1.014 16 L CA -2.828 52.044 54.840 0.054 0.000 0.820 16 L CB 2.870 44.931 42.059 0.004 0.000 1.352 16 L HN 0.348 8.578 8.230 -0.000 0.000 0.421 17 P HA 0.231 4.651 4.420 -0.000 0.000 0.284 17 P C -1.555 175.645 177.300 -0.167 0.000 1.258 17 P CA -0.616 62.411 63.100 -0.122 0.000 0.824 17 P CB 0.706 32.278 31.700 -0.213 0.000 1.038 18 N N 1.377 119.980 118.700 -0.161 0.000 2.530 18 N HA 0.088 4.829 4.740 0.001 0.000 0.283 18 N C 0.819 176.180 175.510 -0.248 0.000 1.238 18 N CA -0.529 52.436 53.050 -0.141 0.000 0.971 18 N CB 0.027 38.480 38.487 -0.057 0.000 1.195 18 N HN 0.150 8.530 8.380 -0.000 0.000 0.583 19 Q N -0.463 119.239 119.800 -0.162 0.000 2.290 19 Q HA -0.140 4.201 4.340 0.001 0.000 0.211 19 Q C -0.193 175.686 176.000 -0.203 0.000 0.991 19 Q CA 1.923 57.624 55.803 -0.171 0.000 0.893 19 Q CB -0.369 28.339 28.738 -0.050 0.000 0.913 19 Q HN 0.603 8.873 8.270 -0.000 0.000 0.428 20 D N -1.397 118.926 120.400 -0.128 0.000 2.463 20 D HA 0.158 4.798 4.640 0.001 0.000 0.224 20 D C -0.429 175.917 176.300 0.076 0.000 1.174 20 D CA -0.255 53.740 54.000 -0.008 0.000 0.829 20 D CB 0.037 40.851 40.800 0.023 0.000 0.993 20 D HN 0.147 8.517 8.370 -0.000 0.000 0.497 21 F N 0.529 120.381 119.950 -0.164 0.000 2.935 21 F HA -0.266 4.261 4.527 0.001 0.000 0.317 21 F C 0.527 176.269 175.800 -0.097 0.000 0.699 21 F CA 0.538 58.436 58.000 -0.170 0.000 1.127 21 F CB -1.696 37.176 39.000 -0.214 0.000 1.491 21 F HN -0.034 8.266 8.300 -0.000 0.000 0.337 22 E N 1.570 121.793 120.200 0.038 0.000 2.290 22 E HA 0.183 4.533 4.350 0.001 0.000 0.277 22 E C -2.095 174.511 176.600 0.010 0.000 1.035 22 E CA -1.617 54.801 56.400 0.030 0.000 0.873 22 E CB 0.529 30.240 29.700 0.019 0.000 1.029 22 E HN -0.089 8.271 8.360 -0.000 0.000 0.419 23 P HA 0.006 4.426 4.420 -0.000 0.000 0.271 23 P C -1.064 176.245 177.300 0.015 0.000 1.216 23 P CA -0.055 63.056 63.100 0.018 0.000 0.776 23 P CB 0.678 32.392 31.700 0.023 0.000 0.881 24 V N 3.743 123.670 119.914 0.022 0.000 2.398 24 V HA 0.237 4.358 4.120 0.001 0.000 0.282 24 V C -0.034 176.059 176.094 -0.002 0.000 1.014 24 V CA -0.673 61.638 62.300 0.017 0.000 0.838 24 V CB 1.108 32.949 31.823 0.030 0.000 1.018 24 V HN 0.567 8.757 8.190 -0.000 0.000 0.432 25 N N 3.857 122.530 118.700 -0.046 0.000 2.444 25 N HA 0.128 4.869 4.740 0.001 0.000 0.271 25 N C 0.946 176.320 175.510 -0.226 0.000 1.069 25 N CA -0.545 52.428 53.050 -0.129 0.000 0.965 25 N CB 1.824 40.266 38.487 -0.075 0.000 1.092 25 N HN 0.589 8.969 8.380 -0.000 0.000 0.476 26 L N 6.497 127.399 121.223 -0.535 0.000 1.971 26 L HA -0.214 4.126 4.340 0.001 0.000 0.215 26 L C 1.515 178.325 176.870 -0.100 0.000 1.072 26 L CA 1.928 56.454 54.840 -0.523 0.000 0.758 26 L CB -1.060 40.390 42.059 -1.016 0.000 0.889 26 L HN 0.626 8.856 8.230 -0.000 0.000 0.433 27 Y N 0.232 120.414 120.300 -0.197 0.000 2.315 27 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 27 Y C 2.727 178.585 175.900 -0.070 0.000 1.154 27 Y CA 1.305 59.345 58.100 -0.100 0.000 1.229 27 Y CB -0.896 37.521 38.460 -0.072 0.000 0.980 27 Y HN 0.512 8.792 8.280 -0.000 0.000 0.540 28 E N -0.392 119.858 120.200 0.084 0.000 2.274 28 E HA -0.082 4.269 4.350 0.001 0.000 0.194 28 E C 1.985 178.600 176.600 0.025 0.000 0.996 28 E CA 0.589 57.014 56.400 0.041 0.000 0.840 28 E CB 0.125 29.834 29.700 0.015 0.000 0.772 28 E HN 0.204 8.564 8.360 -0.000 0.000 0.491 29 V N 0.589 120.513 119.914 0.016 0.000 2.446 29 V HA -0.148 3.972 4.120 0.001 0.000 0.244 29 V C 2.192 178.301 176.094 0.026 0.000 1.039 29 V CA 0.920 63.228 62.300 0.014 0.000 1.045 29 V CB -0.207 31.616 31.823 -0.001 0.000 0.681 29 V HN 0.323 8.513 8.190 -0.000 0.000 0.459 30 L N -0.141 121.108 121.223 0.042 0.000 2.131 30 L HA -0.174 4.166 4.340 0.001 0.000 0.210 30 L C 2.386 179.263 176.870 0.012 0.000 1.092 30 L CA 1.378 56.239 54.840 0.035 0.000 0.759 30 L CB -0.432 41.654 42.059 0.043 0.000 0.903 30 L HN 0.257 8.487 8.230 -0.000 0.000 0.435 31 K N 0.072 120.480 120.400 0.013 0.000 2.515 31 K HA -0.078 4.243 4.320 0.001 0.000 0.196 31 K C 1.968 178.571 176.600 0.006 0.000 1.038 31 K CA 0.608 56.897 56.287 0.002 0.000 0.967 31 K CB 0.074 32.580 32.500 0.010 0.000 0.780 31 K HN 0.169 8.419 8.250 -0.000 0.000 0.483 32 R N -1.761 118.746 120.500 0.012 0.000 2.236 32 R HA 0.065 4.405 4.340 0.001 0.000 0.208 32 R C 1.167 177.473 176.300 0.010 0.000 1.036 32 R CA 0.880 56.987 56.100 0.012 0.000 1.001 32 R CB 0.363 30.672 30.300 0.016 0.000 0.896 32 R HN 0.418 8.688 8.270 -0.000 0.000 0.464 33 G N 0.452 109.258 108.800 0.009 0.000 2.541 33 G HA2 -0.222 3.739 3.960 0.001 0.000 0.201 33 G HA3 -0.222 3.739 3.960 0.001 0.000 0.201 33 G C 0.099 175.007 174.900 0.012 0.000 1.026 33 G CA -0.517 44.587 45.100 0.008 0.000 0.687 33 G HN 0.212 8.502 8.290 -0.000 0.000 0.492 34 R N 1.248 121.758 120.500 0.017 0.000 2.607 34 R HA 0.598 4.939 4.340 0.001 0.000 0.261 34 R C -2.545 173.773 176.300 0.030 0.000 1.051 34 R CA -1.729 54.384 56.100 0.021 0.000 1.110 34 R CB 0.681 30.994 30.300 0.023 0.000 1.158 34 R HN 0.138 8.408 8.270 -0.000 0.000 0.543 35 P HA 0.128 4.548 4.420 -0.000 0.000 0.274 35 P C -1.347 175.990 177.300 0.062 0.000 1.246 35 P CA -0.254 62.878 63.100 0.052 0.000 0.795 35 P CB 0.804 32.535 31.700 0.052 0.000 1.006 36 A N 1.207 124.079 122.820 0.087 0.000 2.318 36 A HA 0.551 4.872 4.320 0.001 0.000 0.317 36 A C -0.921 176.740 177.584 0.128 0.000 1.159 36 A CA -0.566 51.527 52.037 0.093 0.000 0.799 36 A CB 0.612 19.669 19.000 0.095 0.000 1.194 36 A HN 0.303 8.453 8.150 -0.000 0.000 0.479 37 V N 4.278 124.251 119.914 0.100 0.000 2.347 37 V HA 0.330 4.450 4.120 0.001 0.000 0.280 37 V C -0.277 175.889 176.094 0.120 0.000 1.021 37 V CA -0.191 62.186 62.300 0.129 0.000 0.847 37 V CB 0.861 32.725 31.823 0.068 0.000 0.990 37 V HN 0.735 8.925 8.190 -0.000 0.000 0.444 38 L N 6.306 127.663 121.223 0.224 0.000 2.282 38 L HA 0.628 4.968 4.340 0.001 0.000 0.288 38 L C -0.925 176.112 176.870 0.278 0.000 1.033 38 L CA -0.528 54.415 54.840 0.172 0.000 0.807 38 L CB 1.471 43.653 42.059 0.206 0.000 1.209 38 L HN 0.437 8.667 8.230 -0.000 0.000 0.423 39 I N 3.401 124.040 120.570 0.116 0.000 2.410 39 I HA 0.384 4.555 4.170 0.001 0.000 0.286 39 I C -0.459 175.787 176.117 0.216 0.000 1.009 39 I CA -0.045 61.415 61.300 0.268 0.000 1.111 39 I CB 1.245 39.368 38.000 0.204 0.000 1.262 39 I HN 0.195 8.405 8.210 -0.000 0.000 0.443 40 F N 6.925 127.046 119.950 0.285 0.000 2.399 40 F HA 0.704 5.231 4.527 0.001 0.000 0.334 40 F C -0.048 175.955 175.800 0.339 0.000 1.097 40 F CA -0.717 57.407 58.000 0.207 0.000 1.076 40 F CB 1.131 40.191 39.000 0.101 0.000 1.162 40 F HN 0.314 8.614 8.300 -0.000 0.000 0.495 41 F N 2.185 122.264 119.950 0.214 0.000 2.591 41 F HA 0.568 5.096 4.527 0.001 0.000 0.309 41 F C -2.386 173.480 175.800 0.110 0.000 1.098 41 F CA -2.471 55.627 58.000 0.164 0.000 0.937 41 F CB 1.104 40.177 39.000 0.123 0.000 1.250 41 F HN 0.165 8.465 8.300 -0.000 0.000 0.447 42 P HA -0.101 4.319 4.420 -0.000 0.000 0.211 42 P C 0.057 177.322 177.300 -0.058 0.000 1.181 42 P CA 2.252 65.391 63.100 0.064 0.000 0.929 42 P CB 0.146 31.910 31.700 0.106 0.000 0.789 43 A N -1.709 121.145 122.820 0.058 0.000 2.589 43 A HA 0.646 4.966 4.320 0.001 0.000 0.296 43 A C -0.888 176.754 177.584 0.095 0.000 1.062 43 A CA -0.300 51.742 52.037 0.009 0.000 0.686 43 A CB 1.093 20.106 19.000 0.021 0.000 1.282 43 A HN 0.295 8.445 8.150 -0.000 0.000 0.404 44 A N 0.270 123.045 122.820 -0.075 0.000 2.386 44 A HA 0.648 4.968 4.320 0.001 0.000 0.248 44 A C 0.260 177.641 177.584 -0.339 0.000 1.082 44 A CA 0.497 52.143 52.037 -0.652 0.000 0.789 44 A CB -0.838 17.534 19.000 -1.047 0.000 1.025 44 A HN 1.845 9.995 8.150 -0.000 0.000 0.490 45 F N -0.202 119.702 119.950 -0.077 0.000 3.034 45 F HA -0.201 4.327 4.527 0.001 0.000 0.286 45 F C 0.916 176.939 175.800 0.372 0.000 0.804 45 F CA 0.808 58.977 58.000 0.283 0.000 1.161 45 F CB -1.608 37.516 39.000 0.207 0.000 1.317 45 F HN 0.601 8.901 8.300 -0.000 0.000 0.453 46 S N 1.387 117.264 115.700 0.294 0.000 2.525 46 S HA 0.675 5.146 4.470 0.001 0.000 0.290 46 S C -1.862 172.693 174.600 -0.076 0.000 1.152 46 S CA -1.281 57.011 58.200 0.153 0.000 1.072 46 S CB 1.616 64.873 63.200 0.094 0.000 1.027 46 S HN 0.063 8.373 8.310 -0.000 0.000 0.500 47 P HA 0.403 4.823 4.420 -0.000 0.000 0.281 47 P C -0.981 176.143 177.300 -0.294 0.000 1.264 47 P CA -0.643 61.996 63.100 -0.769 0.000 0.824 47 P CB 1.069 32.107 31.700 -1.103 0.000 1.092 48 V N -1.142 118.637 119.914 -0.224 0.000 2.435 48 V HA 0.617 4.738 4.120 0.001 0.000 0.290 48 V C -0.010 176.044 176.094 -0.067 0.000 1.030 48 V CA -0.483 61.773 62.300 -0.073 0.000 0.881 48 V CB 0.430 32.254 31.823 0.003 0.000 0.983 48 V HN 0.641 8.831 8.190 -0.000 0.000 0.445 49 c N 2.839 121.419 118.600 -0.032 0.000 3.119 49 c HA 0.890 5.461 4.570 0.001 0.000 0.359 49 c C 1.178 175.270 174.090 0.003 0.000 1.486 49 c CA 0.183 56.501 56.329 -0.019 0.000 1.556 49 c CB 1.996 44.493 42.510 -0.022 0.000 2.063 49 c HN 1.080 9.310 8.230 -0.000 0.000 0.454 50 T N -0.114 114.444 114.554 0.006 0.000 2.206 50 T HA 0.229 4.579 4.350 0.001 0.000 0.168 50 T C 0.716 175.423 174.700 0.011 0.000 0.753 50 T CA -0.167 61.940 62.100 0.012 0.000 1.041 50 T CB 0.056 68.931 68.868 0.013 0.000 2.919 50 T HN 0.596 8.836 8.240 -0.000 0.000 0.392 51 K N 0.204 120.610 120.400 0.011 0.000 2.450 51 K HA 0.272 4.593 4.320 0.001 0.000 0.206 51 K C 1.447 178.053 176.600 0.010 0.000 1.148 51 K CA 0.162 56.455 56.287 0.010 0.000 1.014 51 K CB 0.954 33.461 32.500 0.010 0.000 0.966 51 K HN 0.390 8.640 8.250 -0.000 0.000 0.566 52 E N 0.189 120.396 120.200 0.011 0.000 2.652 52 E HA 0.043 4.394 4.350 0.001 0.000 0.197 52 E C -0.571 176.039 176.600 0.015 0.000 0.936 52 E CA 0.020 56.428 56.400 0.013 0.000 1.638 52 E CB 0.569 30.277 29.700 0.013 0.000 1.884 52 E HN 0.052 8.412 8.360 -0.000 0.000 1.005 53 L N 1.749 122.982 121.223 0.015 0.000 2.331 53 L HA 0.555 4.895 4.340 0.001 0.000 0.275 53 L C -1.197 175.680 176.870 0.012 0.000 1.022 53 L CA -0.282 54.570 54.840 0.019 0.000 0.812 53 L CB 1.744 43.816 42.059 0.022 0.000 1.257 53 L HN 0.204 8.434 8.230 -0.000 0.000 0.435 54 c N 1.705 120.313 118.600 0.014 0.000 2.712 54 c HA 0.966 5.536 4.570 0.001 0.000 0.308 54 c C -0.254 173.840 174.090 0.006 0.000 1.201 54 c CA -0.241 56.080 56.329 -0.013 0.000 1.554 54 c CB 1.739 44.234 42.510 -0.025 0.000 2.117 54 c HN 0.981 9.211 8.230 -0.000 0.000 0.480 55 T N -1.465 113.063 114.554 -0.043 0.000 2.769 55 T HA 0.550 4.901 4.350 0.001 0.000 0.306 55 T C -0.698 173.953 174.700 -0.082 0.000 1.400 55 T CA -0.396 61.730 62.100 0.044 0.000 1.007 55 T CB 0.664 69.585 68.868 0.089 0.000 1.392 55 T HN 0.232 8.472 8.240 -0.000 0.000 0.500 56 F N 0.380 120.381 119.950 0.085 0.000 2.750 56 F HA 0.441 4.968 4.527 0.001 0.000 0.297 56 F C 1.450 177.305 175.800 0.092 0.000 1.138 56 F CA -0.829 57.235 58.000 0.107 0.000 1.346 56 F CB 0.287 39.361 39.000 0.124 0.000 0.965 56 F HN 0.351 8.651 8.300 -0.000 0.000 0.514 57 R N 1.510 122.114 120.500 0.173 0.000 2.891 57 R HA 0.106 4.447 4.340 0.001 0.000 0.248 57 R C -0.996 175.373 176.300 0.115 0.000 1.439 57 R CA -0.070 56.107 56.100 0.128 0.000 1.288 57 R CB -0.503 29.854 30.300 0.096 0.000 1.212 57 R HN 0.035 8.305 8.270 -0.000 0.000 0.605 58 D N 2.851 123.326 120.400 0.125 0.000 2.427 58 D HA 0.169 4.810 4.640 0.001 0.000 0.226 58 D C -0.648 175.682 176.300 0.050 0.000 1.076 58 D CA -0.549 53.529 54.000 0.129 0.000 0.849 58 D CB 0.876 41.762 40.800 0.143 0.000 1.052 58 D HN 0.243 8.613 8.370 -0.000 0.000 0.515 62 Q N 0.182 119.945 119.800 -0.062 0.000 2.436 62 Q HA 0.143 4.483 4.340 0.001 0.000 0.209 62 Q C 1.303 177.306 176.000 0.005 0.000 0.965 62 Q CA 0.792 56.587 55.803 -0.013 0.000 0.910 62 Q CB -0.147 28.598 28.738 0.012 0.000 0.980 62 Q HN 0.748 9.018 8.270 -0.000 0.000 0.491 63 L N 0.500 121.706 121.223 -0.028 0.000 2.465 63 L HA -0.120 4.220 4.340 0.001 0.000 0.224 63 L C 1.474 178.353 176.870 0.015 0.000 1.145 63 L CA 0.715 55.522 54.840 -0.054 0.000 0.834 63 L CB -0.191 41.714 42.059 -0.257 0.000 0.944 63 L HN 0.241 8.471 8.230 -0.000 0.000 0.451 64 E N 0.202 120.470 120.200 0.114 0.000 2.418 64 E HA -0.153 4.198 4.350 0.001 0.000 0.197 64 E C 1.714 178.350 176.600 0.060 0.000 1.026 64 E CA 0.491 56.973 56.400 0.138 0.000 0.862 64 E CB 0.099 29.876 29.700 0.128 0.000 0.799 64 E HN 0.459 8.819 8.360 -0.000 0.000 0.518 65 K N 0.810 121.231 120.400 0.035 0.000 2.296 65 K HA 0.088 4.409 4.320 0.001 0.000 0.200 65 K C 0.818 177.424 176.600 0.010 0.000 1.048 65 K CA 0.171 56.468 56.287 0.017 0.000 0.966 65 K CB 0.246 32.752 32.500 0.010 0.000 0.754 65 K HN -0.014 8.236 8.250 -0.000 0.000 0.466 66 A N 1.880 124.704 122.820 0.008 0.000 2.425 66 A HA 0.069 4.390 4.320 0.001 0.000 0.249 66 A C 0.115 177.703 177.584 0.007 0.000 1.084 66 A CA -0.266 51.771 52.037 -0.001 0.000 0.781 66 A CB 0.153 19.146 19.000 -0.010 0.000 1.019 66 A HN 0.165 8.315 8.150 -0.000 0.000 0.490 67 N N 0.914 119.616 118.700 0.004 0.000 3.091 67 N HA 0.400 5.140 4.740 0.001 0.000 0.301 67 N C -0.412 175.107 175.510 0.014 0.000 1.325 67 N CA 0.643 53.698 53.050 0.009 0.000 1.143 67 N CB 0.070 38.560 38.487 0.005 0.000 1.450 67 N HN 0.777 9.157 8.380 -0.000 0.000 0.542 68 A N 0.134 122.964 122.820 0.018 0.000 2.606 68 A HA 0.378 4.699 4.320 0.001 0.000 0.293 68 A C -0.774 176.827 177.584 0.029 0.000 1.082 68 A CA -0.692 51.360 52.037 0.025 0.000 0.685 68 A CB 1.340 20.357 19.000 0.028 0.000 1.284 68 A HN 0.188 8.338 8.150 -0.000 0.000 0.408 69 E N 0.642 120.863 120.200 0.035 0.000 2.166 69 E HA 0.426 4.776 4.350 0.001 0.000 0.279 69 E C -0.691 175.926 176.600 0.030 0.000 1.095 69 E CA 0.240 56.665 56.400 0.041 0.000 0.888 69 E CB 0.475 30.199 29.700 0.041 0.000 1.041 69 E HN 0.421 8.781 8.360 -0.000 0.000 0.414 70 V N 6.484 126.405 119.914 0.013 0.000 2.465 70 V HA 0.277 4.397 4.120 0.001 0.000 0.279 70 V C 0.133 176.203 176.094 -0.040 0.000 1.045 70 V CA -0.509 61.739 62.300 -0.087 0.000 0.938 70 V CB 0.863 32.489 31.823 -0.327 0.000 0.986 70 V HN 0.600 8.790 8.190 -0.000 0.000 0.467 71 L N 4.841 126.033 121.223 -0.051 0.000 2.442 71 L HA 0.599 4.939 4.340 0.001 0.000 0.261 71 L C 0.231 177.076 176.870 -0.042 0.000 1.000 71 L CA -0.442 54.400 54.840 0.003 0.000 0.882 71 L CB 1.444 43.520 42.059 0.028 0.000 1.207 71 L HN 0.720 8.950 8.230 -0.000 0.000 0.443 72 A N 4.917 127.760 122.820 0.039 0.000 2.366 72 A HA 0.770 5.091 4.320 0.001 0.000 0.272 72 A C -0.312 177.336 177.584 0.106 0.000 1.135 72 A CA -0.016 52.103 52.037 0.137 0.000 0.804 72 A CB 0.262 19.454 19.000 0.320 0.000 1.064 72 A HN 0.659 8.809 8.150 -0.000 0.000 0.499 73 I N 2.086 122.597 120.570 -0.099 0.000 2.545 73 I HA 0.554 4.724 4.170 0.001 0.000 0.292 73 I C 0.132 175.945 176.117 -0.507 0.000 1.040 73 I CA -0.280 60.799 61.300 -0.369 0.000 1.068 73 I CB 2.433 39.944 38.000 -0.815 0.000 1.251 73 I HN 0.758 8.968 8.210 -0.000 0.000 0.424 74 S N 3.336 118.703 115.700 -0.556 0.000 2.570 74 S HA 0.380 4.851 4.470 0.001 0.000 0.270 74 S C 0.233 174.625 174.600 -0.347 0.000 1.149 74 S CA -0.666 57.125 58.200 -0.681 0.000 0.837 74 S CB 1.709 64.111 63.200 -1.330 0.000 1.124 74 S HN 0.534 8.844 8.310 -0.000 0.000 0.465 75 V N -1.301 118.461 119.914 -0.254 0.000 3.444 75 V HA 0.154 4.275 4.120 0.001 0.000 0.271 75 V C 0.349 176.374 176.094 -0.114 0.000 1.188 75 V CA 0.393 62.594 62.300 -0.164 0.000 1.168 75 V CB -1.520 30.205 31.823 -0.164 0.000 0.810 75 V HN 0.771 8.961 8.190 -0.000 0.000 0.500 76 D N 2.372 122.699 120.400 -0.121 0.000 2.364 76 D HA 0.157 4.797 4.640 0.001 0.000 0.236 76 D C 0.864 177.250 176.300 0.144 0.000 1.221 76 D CA 1.012 55.014 54.000 0.003 0.000 0.891 76 D CB 1.029 41.806 40.800 -0.038 0.000 1.190 76 D HN 0.629 8.999 8.370 -0.000 0.000 0.449 77 S N 0.093 115.953 115.700 0.268 0.000 2.632 77 S HA 0.256 4.727 4.470 0.001 0.000 0.267 77 S C -1.932 172.666 174.600 -0.004 0.000 1.276 77 S CA -1.053 57.285 58.200 0.230 0.000 0.998 77 S CB 1.725 65.152 63.200 0.378 0.000 0.953 77 S HN 0.081 8.391 8.310 -0.000 0.000 0.547 78 P HA -0.067 4.353 4.420 -0.000 0.000 0.215 78 P C 1.245 178.390 177.300 -0.258 0.000 1.153 78 P CA 1.157 63.903 63.100 -0.590 0.000 0.853 78 P CB -0.066 30.645 31.700 -1.649 0.000 0.788 79 W N -0.938 120.366 121.300 0.006 0.000 2.342 79 W HA -0.166 4.494 4.660 0.001 0.000 0.297 79 W C 2.602 179.203 176.519 0.136 0.000 1.213 79 W CA 0.724 58.140 57.345 0.118 0.000 1.251 79 W CB -1.680 27.875 29.460 0.157 0.000 1.136 79 W HN 0.087 8.267 8.180 -0.000 0.000 0.526 80 C N 0.377 119.907 119.300 0.383 0.000 2.476 80 C HA -0.104 4.357 4.460 0.001 0.000 0.278 80 C C 2.770 177.929 174.990 0.282 0.000 1.274 80 C CA 0.813 60.043 59.018 0.353 0.000 1.713 80 C CB -1.230 26.692 27.740 0.305 0.000 2.039 80 C HN 0.201 8.431 8.230 -0.000 0.000 0.484 81 L N 1.068 122.390 121.223 0.165 0.000 2.083 81 L HA -0.103 4.238 4.340 0.001 0.000 0.209 81 L C 2.720 179.694 176.870 0.173 0.000 1.083 81 L CA 1.870 56.802 54.840 0.153 0.000 0.752 81 L CB -0.774 41.334 42.059 0.081 0.000 0.899 81 L HN 0.315 8.545 8.230 -0.000 0.000 0.433 82 K N 1.131 121.607 120.400 0.126 0.000 2.063 82 K HA -0.246 4.075 4.320 0.001 0.000 0.208 82 K C 2.067 178.766 176.600 0.165 0.000 1.048 82 K CA 1.684 58.038 56.287 0.111 0.000 0.928 82 K CB -0.148 32.419 32.500 0.112 0.000 0.713 82 K HN -0.085 8.165 8.250 -0.000 0.000 0.442 83 K N -0.425 120.132 120.400 0.262 0.000 2.057 83 K HA -0.079 4.242 4.320 0.001 0.000 0.206 83 K C 1.943 178.780 176.600 0.395 0.000 1.050 83 K CA 1.392 57.876 56.287 0.328 0.000 0.935 83 K CB -0.658 32.103 32.500 0.435 0.000 0.715 83 K HN 0.215 8.465 8.250 -0.000 0.000 0.439 84 F N 1.461 121.504 119.950 0.155 0.000 2.113 84 F HA -0.054 4.474 4.527 0.001 0.000 0.297 84 F C 2.046 177.808 175.800 -0.063 0.000 1.103 84 F CA 1.739 59.672 58.000 -0.112 0.000 1.248 84 F CB -0.330 38.400 39.000 -0.451 0.000 0.999 84 F HN 0.016 8.316 8.300 -0.000 0.000 0.475 85 K N 0.246 120.627 120.400 -0.031 0.000 2.009 85 K HA -0.211 4.110 4.320 0.001 0.000 0.210 85 K C 1.780 178.258 176.600 -0.204 0.000 1.049 85 K CA 2.110 58.281 56.287 -0.192 0.000 0.929 85 K CB -0.435 32.013 32.500 -0.087 0.000 0.714 85 K HN 0.245 8.495 8.250 -0.000 0.000 0.440 86 D N 0.701 121.055 120.400 -0.078 0.000 2.144 86 D HA -0.151 4.490 4.640 0.001 0.000 0.199 86 D C 1.706 177.961 176.300 -0.074 0.000 0.984 86 D CA 1.128 55.092 54.000 -0.061 0.000 0.834 86 D CB -0.065 40.739 40.800 0.006 0.000 0.955 86 D HN 0.440 8.810 8.370 -0.000 0.000 0.465 87 E N 0.283 120.449 120.200 -0.056 0.000 2.208 87 E HA -0.079 4.272 4.350 0.001 0.000 0.193 87 E C 0.746 177.262 176.600 -0.141 0.000 0.988 87 E CA 0.564 56.938 56.400 -0.044 0.000 0.828 87 E CB -0.107 29.646 29.700 0.088 0.000 0.763 87 E HN 0.282 8.642 8.360 -0.000 0.000 0.478 88 N N 0.203 118.727 118.700 -0.293 0.000 2.214 88 N HA 0.130 4.871 4.740 0.001 0.000 0.214 88 N C -0.687 174.654 175.510 -0.281 0.000 1.132 88 N CA -0.129 52.724 53.050 -0.329 0.000 0.856 88 N CB 0.479 38.626 38.487 -0.567 0.000 1.020 88 N HN -0.035 8.345 8.380 -0.000 0.000 0.509 89 R N 0.433 120.795 120.500 -0.229 0.000 3.484 89 R HA -0.187 4.154 4.340 0.001 0.000 0.260 89 R C -0.820 175.318 176.300 -0.271 0.000 1.053 89 R CA 0.349 56.330 56.100 -0.199 0.000 0.703 89 R CB -2.034 28.184 30.300 -0.137 0.000 1.089 89 R HN 0.366 8.636 8.270 -0.000 0.000 0.459 90 L N -0.040 120.941 121.223 -0.404 0.000 2.410 90 L HA 0.113 4.454 4.340 0.001 0.000 0.273 90 L C 1.793 178.308 176.870 -0.591 0.000 1.144 90 L CA 0.369 54.819 54.840 -0.650 0.000 0.863 90 L CB 0.938 42.424 42.059 -0.955 0.000 1.140 90 L HN 0.292 8.522 8.230 -0.000 0.000 0.463 91 A N 4.888 127.408 122.820 -0.499 0.000 1.970 91 A HA 0.005 4.325 4.320 0.001 0.000 0.216 91 A C 0.849 178.317 177.584 -0.195 0.000 1.170 91 A CA 0.459 52.345 52.037 -0.251 0.000 0.645 91 A CB -0.313 18.633 19.000 -0.089 0.000 0.816 91 A HN 0.641 8.791 8.150 -0.000 0.000 0.447 92 F N -0.436 119.490 119.950 -0.040 0.000 2.373 92 F HA 0.569 5.097 4.527 0.001 0.000 0.302 92 F C 0.092 175.883 175.800 -0.015 0.000 1.247 92 F CA -1.681 56.306 58.000 -0.022 0.000 1.169 92 F CB -0.350 38.639 39.000 -0.018 0.000 1.309 92 F HN -0.097 8.203 8.300 -0.000 0.000 0.537 93 N N -0.144 118.742 118.700 0.310 0.000 2.487 93 N HA 0.535 5.276 4.740 0.001 0.000 0.292 93 N C -1.548 174.116 175.510 0.257 0.000 1.108 93 N CA -0.415 52.744 53.050 0.181 0.000 0.956 93 N CB 1.260 39.812 38.487 0.109 0.000 1.176 93 N HN 0.467 8.847 8.380 -0.000 0.000 0.484 94 L N 2.104 123.422 121.223 0.158 0.000 2.325 94 L HA 0.497 4.838 4.340 0.001 0.000 0.281 94 L C -0.709 176.192 176.870 0.053 0.000 1.004 94 L CA -0.240 54.705 54.840 0.175 0.000 0.823 94 L CB 1.168 43.358 42.059 0.219 0.000 1.236 94 L HN 0.298 8.528 8.230 -0.000 0.000 0.415 95 L N 1.594 122.824 121.223 0.011 0.000 2.309 95 L HA 0.561 4.902 4.340 0.001 0.000 0.282 95 L C 0.404 177.205 176.870 -0.115 0.000 1.036 95 L CA -0.498 54.305 54.840 -0.062 0.000 0.806 95 L CB 1.857 43.886 42.059 -0.051 0.000 1.220 95 L HN 0.580 8.810 8.230 -0.000 0.000 0.429 96 S N 0.821 116.439 115.700 -0.136 0.000 2.410 96 S HA 0.124 4.595 4.470 0.001 0.000 0.304 96 S C -0.177 174.368 174.600 -0.092 0.000 1.095 96 S CA -0.596 57.530 58.200 -0.124 0.000 1.089 96 S CB 0.439 63.546 63.200 -0.156 0.000 0.968 96 S HN 0.614 8.924 8.310 -0.000 0.000 0.480 97 D N 4.253 124.592 120.400 -0.101 0.000 3.179 97 D HA 0.143 4.784 4.640 0.001 0.000 0.267 97 D C 0.693 176.983 176.300 -0.017 0.000 1.348 97 D CA -0.448 53.502 54.000 -0.084 0.000 0.897 97 D CB -0.411 40.306 40.800 -0.138 0.000 1.062 97 D HN 0.729 9.099 8.370 -0.000 0.000 0.494 98 Y N 0.894 121.138 120.300 -0.092 0.000 2.241 98 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 98 Y C 1.063 176.940 175.900 -0.039 0.000 1.166 98 Y CA 1.380 59.448 58.100 -0.054 0.000 1.203 98 Y CB 0.167 38.610 38.460 -0.028 0.000 0.977 98 Y HN 0.176 8.456 8.280 -0.000 0.000 0.529 99 N N 0.563 119.325 118.700 0.103 0.000 2.295 99 N HA 0.033 4.774 4.740 0.001 0.000 0.221 99 N C -0.086 175.404 175.510 -0.034 0.000 1.129 99 N CA 0.217 53.292 53.050 0.041 0.000 0.836 99 N CB 0.202 38.731 38.487 0.070 0.000 1.040 99 N HN 0.193 8.573 8.380 -0.000 0.000 0.494 100 R N -0.172 120.286 120.500 -0.069 0.000 3.989 100 R HA -0.192 4.149 4.340 0.001 0.000 0.335 100 R C 0.722 176.976 176.300 -0.076 0.000 1.223 100 R CA 0.673 56.719 56.100 -0.091 0.000 0.962 100 R CB -1.636 28.584 30.300 -0.133 0.000 1.393 100 R HN 0.376 8.646 8.270 -0.000 0.000 0.554 101 E N 0.648 120.815 120.200 -0.056 0.000 2.000 101 E HA -0.106 4.244 4.350 0.001 0.000 0.199 101 E C 2.064 178.639 176.600 -0.041 0.000 1.011 101 E CA 1.635 58.009 56.400 -0.043 0.000 0.836 101 E CB -0.428 29.254 29.700 -0.031 0.000 0.778 101 E HN 0.209 8.569 8.360 -0.000 0.000 0.462 102 V N 2.881 122.734 119.914 -0.102 0.000 2.252 102 V HA -0.281 3.840 4.120 0.001 0.000 0.249 102 V C 2.656 178.762 176.094 0.019 0.000 1.056 102 V CA 2.213 64.426 62.300 -0.145 0.000 1.022 102 V CB -0.968 30.543 31.823 -0.521 0.000 0.641 102 V HN 0.382 8.572 8.190 -0.000 0.000 0.445 103 I N -1.751 118.853 120.570 0.057 0.000 2.399 103 I HA -0.271 3.899 4.170 0.001 0.000 0.254 103 I C 2.335 178.557 176.117 0.175 0.000 1.146 103 I CA 1.904 63.257 61.300 0.088 0.000 1.412 103 I CB -0.611 37.462 38.000 0.120 0.000 1.076 103 I HN 0.227 8.437 8.210 -0.000 0.000 0.432 104 K N 0.743 121.215 120.400 0.120 0.000 2.067 104 K HA -0.013 4.308 4.320 0.001 0.000 0.203 104 K C 2.163 178.841 176.600 0.131 0.000 1.048 104 K CA 1.081 57.461 56.287 0.154 0.000 0.954 104 K CB -0.241 32.238 32.500 -0.034 0.000 0.737 104 K HN 0.226 8.476 8.250 -0.000 0.000 0.444 105 L N 0.351 121.629 121.223 0.092 0.000 2.081 105 L HA -0.200 4.141 4.340 0.001 0.000 0.212 105 L C 1.521 178.399 176.870 0.014 0.000 1.080 105 L CA 1.825 56.713 54.840 0.081 0.000 0.754 105 L CB -0.279 41.871 42.059 0.153 0.000 0.893 105 L HN 0.157 8.387 8.230 -0.000 0.000 0.433 106 Y N -0.661 119.554 120.300 -0.141 0.000 2.457 106 Y HA 0.198 4.748 4.550 0.001 0.000 0.263 106 Y C 1.164 176.935 175.900 -0.215 0.000 1.164 106 Y CA -0.097 57.847 58.100 -0.260 0.000 1.274 106 Y CB -0.499 37.614 38.460 -0.578 0.000 1.097 106 Y HN 0.410 8.690 8.280 -0.000 0.000 0.523 107 N N 0.239 118.922 118.700 -0.028 0.000 2.714 107 N HA -0.171 4.569 4.740 0.001 0.000 0.253 107 N C -1.237 174.086 175.510 -0.310 0.000 1.024 107 N CA 0.888 53.854 53.050 -0.139 0.000 0.726 107 N CB -1.030 37.374 38.487 -0.138 0.000 0.908 107 N HN 0.076 8.456 8.380 -0.000 0.000 0.542 108 V N -0.670 119.069 119.914 -0.293 0.000 2.405 108 V HA 0.593 4.714 4.120 0.001 0.000 0.253 108 V C -0.568 175.372 176.094 -0.257 0.000 0.963 108 V CA -0.651 61.427 62.300 -0.371 0.000 1.003 108 V CB -0.585 30.933 31.823 -0.508 0.000 1.251 108 V HN 0.339 8.529 8.190 -0.000 0.000 0.520 109 Y N -1.198 118.972 120.300 -0.217 0.000 2.504 109 Y HA 0.729 5.279 4.550 0.001 0.000 0.344 109 Y C -0.550 175.234 175.900 -0.194 0.000 1.023 109 Y CA -1.539 56.463 58.100 -0.165 0.000 1.020 109 Y CB 1.248 39.651 38.460 -0.094 0.000 1.282 109 Y HN 0.332 8.612 8.280 -0.000 0.000 0.454 110 H N 3.522 122.685 119.070 0.154 0.000 2.580 110 H HA 0.178 4.734 4.556 0.001 0.000 0.322 110 H C 0.474 175.902 175.328 0.167 0.000 1.082 110 H CA 0.108 56.210 56.048 0.091 0.000 1.383 110 H CB 1.806 31.590 29.762 0.037 0.000 1.450 110 H HN 0.919 9.199 8.280 -0.000 0.000 0.505 111 E N 1.572 121.927 120.200 0.258 0.000 2.031 111 E HA -0.137 4.214 4.350 0.001 0.000 0.193 111 E C 0.157 176.822 176.600 0.108 0.000 0.994 111 E CA 1.351 57.860 56.400 0.182 0.000 0.800 111 E CB 0.414 30.191 29.700 0.129 0.000 0.752 111 E HN 0.584 8.944 8.360 -0.000 0.000 0.447 112 D N 0.054 120.511 120.400 0.095 0.000 2.478 112 D HA 0.126 4.767 4.640 0.001 0.000 0.240 112 D C -1.622 174.686 176.300 0.013 0.000 1.364 112 D CA -0.421 53.604 54.000 0.042 0.000 0.987 112 D CB 0.855 41.669 40.800 0.024 0.000 1.328 112 D HN -0.102 8.268 8.370 -0.000 0.000 0.584 113 L N 3.954 125.167 121.223 -0.017 0.000 2.272 113 L HA 0.382 4.723 4.340 0.001 0.000 0.289 113 L C 0.901 177.736 176.870 -0.059 0.000 1.032 113 L CA 0.091 54.874 54.840 -0.094 0.000 0.810 113 L CB 0.599 42.552 42.059 -0.177 0.000 1.205 113 L HN 0.472 8.702 8.230 -0.000 0.000 0.422 114 K N 4.306 124.674 120.400 -0.054 0.000 2.971 114 K HA -0.278 4.042 4.320 0.001 0.000 0.265 114 K C 0.948 177.538 176.600 -0.017 0.000 1.052 114 K CA 0.749 57.017 56.287 -0.031 0.000 0.780 114 K CB -1.776 30.707 32.500 -0.028 0.000 1.214 114 K HN 1.245 9.495 8.250 -0.000 0.000 0.478 115 G N -0.427 108.364 108.800 -0.015 0.000 2.259 115 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 115 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 115 G C 0.124 175.019 174.900 -0.009 0.000 1.001 115 G CA 0.048 45.142 45.100 -0.008 0.000 0.627 115 G HN 0.158 8.448 8.290 -0.000 0.000 0.501 116 L N 1.487 122.702 121.223 -0.013 0.000 2.367 116 L HA 0.468 4.809 4.340 0.001 0.000 0.275 116 L C 0.894 177.759 176.870 -0.010 0.000 1.129 116 L CA -0.165 54.666 54.840 -0.015 0.000 0.839 116 L CB 0.885 42.934 42.059 -0.017 0.000 1.133 116 L HN 0.125 8.355 8.230 -0.000 0.000 0.453 120 A N 3.411 126.283 122.820 0.088 0.000 2.488 120 A HA 0.519 4.839 4.320 0.001 0.000 0.249 120 A C 0.257 177.945 177.584 0.174 0.000 1.083 120 A CA 0.124 52.233 52.037 0.120 0.000 0.768 120 A CB 0.065 19.125 19.000 0.101 0.000 1.017 120 A HN 0.783 8.933 8.150 -0.000 0.000 0.496 121 K N 1.502 121.931 120.400 0.048 0.000 2.126 121 K HA 0.249 4.570 4.320 0.001 0.000 0.257 121 K C -0.076 176.592 176.600 0.113 0.000 1.007 121 K CA -0.438 55.826 56.287 -0.038 0.000 0.928 121 K CB 0.803 33.049 32.500 -0.423 0.000 1.013 121 K HN 0.646 8.896 8.250 -0.000 0.000 0.473 122 R N 1.159 121.749 120.500 0.150 0.000 2.309 122 R HA 0.179 4.519 4.340 0.001 0.000 0.331 122 R C -0.651 175.734 176.300 0.141 0.000 1.116 122 R CA -0.146 56.098 56.100 0.241 0.000 0.970 122 R CB 0.325 30.793 30.300 0.279 0.000 1.024 122 R HN 0.554 8.824 8.270 -0.000 0.000 0.472 123 A N 2.525 125.526 122.820 0.302 0.000 2.469 123 A HA 0.723 5.043 4.320 0.001 0.000 0.299 123 A C -1.046 176.861 177.584 0.538 0.000 1.098 123 A CA -0.650 51.550 52.037 0.271 0.000 0.737 123 A CB 1.948 21.055 19.000 0.178 0.000 1.312 123 A HN 0.364 8.514 8.150 -0.000 0.000 0.414 124 V N 1.061 121.203 119.914 0.380 0.000 2.612 124 V HA 0.568 4.688 4.120 0.001 0.000 0.301 124 V C -1.596 174.590 176.094 0.155 0.000 1.059 124 V CA -0.235 62.314 62.300 0.414 0.000 0.886 124 V CB 1.040 33.110 31.823 0.411 0.000 1.007 124 V HN 0.698 8.888 8.190 -0.000 0.000 0.426 125 F N 4.370 124.508 119.950 0.315 0.000 2.540 125 F HA 0.694 5.222 4.527 0.001 0.000 0.317 125 F C -0.022 175.951 175.800 0.288 0.000 1.104 125 F CA -0.921 57.252 58.000 0.288 0.000 0.913 125 F CB 2.007 41.216 39.000 0.349 0.000 1.170 125 F HN 0.233 8.533 8.300 -0.000 0.000 0.450 126 I N 3.905 124.739 120.570 0.441 0.000 2.410 126 I HA 0.465 4.636 4.170 0.001 0.000 0.286 126 I C -1.091 175.198 176.117 0.287 0.000 1.009 126 I CA -0.855 60.641 61.300 0.326 0.000 1.111 126 I CB 1.647 39.816 38.000 0.283 0.000 1.262 126 I HN 0.193 8.403 8.210 -0.000 0.000 0.443 127 V N 6.420 126.480 119.914 0.243 0.000 2.513 127 V HA 0.356 4.477 4.120 0.001 0.000 0.299 127 V C 0.196 176.371 176.094 0.136 0.000 1.035 127 V CA -0.954 61.470 62.300 0.207 0.000 0.889 127 V CB 1.924 33.889 31.823 0.236 0.000 0.988 127 V HN 0.638 8.828 8.190 -0.000 0.000 0.440 128 K N 4.461 124.925 120.400 0.106 0.000 2.202 128 K HA 0.267 4.587 4.320 0.001 0.000 0.264 128 K C -1.765 174.859 176.600 0.041 0.000 1.010 128 K CA -1.427 54.899 56.287 0.064 0.000 0.940 128 K CB 0.693 33.222 32.500 0.050 0.000 0.983 128 K HN 0.322 8.572 8.250 -0.000 0.000 0.475 129 P HA -0.254 4.166 4.420 -0.000 0.000 0.223 129 P C 0.317 177.594 177.300 -0.038 0.000 1.140 129 P CA 1.354 64.454 63.100 0.000 0.000 0.783 129 P CB 0.092 31.791 31.700 -0.000 0.000 0.759 130 D N -2.417 117.960 120.400 -0.039 0.000 2.197 130 D HA 0.014 4.655 4.640 0.001 0.000 0.212 130 D C 1.425 177.644 176.300 -0.136 0.000 0.963 130 D CA 1.440 55.392 54.000 -0.081 0.000 0.864 130 D CB -0.351 40.420 40.800 -0.048 0.000 1.009 130 D HN 0.220 8.590 8.370 -0.000 0.000 0.479 131 G N 0.766 109.533 108.800 -0.056 0.000 2.407 131 G HA2 -0.099 3.861 3.960 0.001 0.000 0.210 131 G HA3 -0.099 3.861 3.960 0.001 0.000 0.210 131 G C 0.156 175.094 174.900 0.063 0.000 1.015 131 G CA 0.117 45.203 45.100 -0.023 0.000 0.807 131 G HN 0.611 8.901 8.290 -0.000 0.000 0.539 132 T N -0.973 113.619 114.554 0.063 0.000 2.829 132 T HA 0.630 4.981 4.350 0.001 0.000 0.282 132 T C 0.258 175.034 174.700 0.127 0.000 0.990 132 T CA -0.705 61.445 62.100 0.084 0.000 1.028 132 T CB 2.560 71.462 68.868 0.056 0.000 0.951 132 T HN 0.616 8.856 8.240 -0.000 0.000 0.460 133 V N 3.335 123.339 119.914 0.151 0.000 2.403 133 V HA 0.343 4.464 4.120 0.001 0.000 0.265 133 V C 1.404 177.592 176.094 0.158 0.000 1.034 133 V CA 0.192 62.611 62.300 0.199 0.000 1.036 133 V CB -0.519 31.437 31.823 0.222 0.000 1.032 133 V HN 1.189 9.379 8.190 -0.000 0.000 0.478 134 A N 4.764 127.690 122.820 0.178 0.000 2.147 134 A HA 0.259 4.580 4.320 0.001 0.000 0.211 134 A C 0.394 178.121 177.584 0.237 0.000 1.160 134 A CA 0.503 52.638 52.037 0.163 0.000 0.781 134 A CB 0.173 19.254 19.000 0.135 0.000 0.842 134 A HN 0.740 8.890 8.150 -0.000 0.000 0.475 135 Y N -0.965 119.381 120.300 0.077 0.000 2.552 135 Y HA 0.563 5.113 4.550 0.001 0.000 0.337 135 Y C -1.041 174.860 175.900 0.001 0.000 1.094 135 Y CA -1.380 56.746 58.100 0.044 0.000 1.028 135 Y CB 1.290 39.778 38.460 0.047 0.000 1.321 135 Y HN 0.044 8.324 8.280 -0.000 0.000 0.456 136 K N 4.615 124.547 120.400 -0.780 0.000 2.561 136 K HA 0.422 4.743 4.320 0.001 0.000 0.254 136 K C -2.592 173.551 176.600 -0.761 0.000 0.942 136 K CA -0.509 55.306 56.287 -0.786 0.000 0.818 136 K CB 1.647 33.810 32.500 -0.562 0.000 1.306 136 K HN 0.724 8.974 8.250 -0.000 0.000 0.435 137 W N 5.014 125.833 121.300 -0.802 0.000 3.211 137 W HA 0.552 5.213 4.660 0.001 0.000 0.335 137 W C -2.083 174.233 176.519 -0.338 0.000 1.113 137 W CA -0.321 56.726 57.345 -0.496 0.000 1.235 137 W CB 1.359 30.597 29.460 -0.370 0.000 1.365 137 W HN 0.240 8.420 8.180 -0.000 0.000 0.476 138 V N 4.520 123.739 119.914 -1.159 0.000 2.971 138 V HA 0.780 4.900 4.120 0.001 0.000 0.309 138 V C -0.290 175.119 176.094 -1.142 0.000 1.130 138 V CA -0.827 60.839 62.300 -1.058 0.000 0.964 138 V CB 1.959 33.441 31.823 -0.569 0.000 1.029 138 V HN 0.592 8.782 8.190 -0.000 0.000 0.427 139 T N -1.778 112.243 114.554 -0.889 0.000 2.903 139 T HA 0.550 4.901 4.350 0.001 0.000 0.299 139 T C -0.380 174.158 174.700 -0.269 0.000 1.093 139 T CA -0.618 61.172 62.100 -0.518 0.000 1.002 139 T CB 2.234 70.882 68.868 -0.368 0.000 1.127 139 T HN 0.537 8.777 8.240 -0.000 0.000 0.488 140 D N 0.292 120.603 120.400 -0.150 0.000 2.349 140 D HA 0.114 4.754 4.640 0.001 0.000 0.214 140 D C 0.206 176.582 176.300 0.126 0.000 1.063 140 D CA -0.065 53.926 54.000 -0.016 0.000 0.847 140 D CB 0.217 40.992 40.800 -0.042 0.000 0.933 140 D HN 0.448 8.818 8.370 -0.000 0.000 0.513 141 N N 0.950 119.680 118.700 0.049 0.000 2.462 141 N HA 0.111 4.852 4.740 0.001 0.000 0.242 141 N C -1.951 173.609 175.510 0.084 0.000 1.010 141 N CA -1.908 51.175 53.050 0.055 0.000 0.939 141 N CB 1.670 40.178 38.487 0.036 0.000 1.127 141 N HN -0.173 8.207 8.380 -0.000 0.000 0.509 142 P HA -0.041 4.379 4.420 -0.000 0.000 0.216 142 P C 0.955 178.297 177.300 0.070 0.000 1.153 142 P CA 1.058 64.199 63.100 0.068 0.000 0.848 142 P CB 0.302 31.950 31.700 -0.087 0.000 0.787 143 L N -1.477 119.766 121.223 0.035 0.000 2.693 143 L HA 0.050 4.390 4.340 0.001 0.000 0.242 143 L C 0.608 177.511 176.870 0.054 0.000 1.157 143 L CA 0.109 54.967 54.840 0.029 0.000 0.929 143 L CB -1.152 40.909 42.059 0.003 0.000 1.103 143 L HN -0.081 8.149 8.230 -0.000 0.000 0.430 144 N N 1.485 120.240 118.700 0.093 0.000 2.801 144 N HA 0.046 4.787 4.740 0.001 0.000 0.235 144 N C -0.120 175.487 175.510 0.161 0.000 1.069 144 N CA -0.145 52.978 53.050 0.123 0.000 0.946 144 N CB 0.448 39.027 38.487 0.152 0.000 1.212 144 N HN 0.141 8.521 8.380 -0.000 0.000 0.509 145 E N 2.488 122.740 120.200 0.087 0.000 2.414 145 E HA 0.103 4.454 4.350 0.001 0.000 0.263 145 E C -2.030 174.496 176.600 -0.123 0.000 1.000 145 E CA -1.225 55.194 56.400 0.032 0.000 0.914 145 E CB 0.609 30.331 29.700 0.037 0.000 0.948 145 E HN 0.374 8.734 8.360 -0.000 0.000 0.444 146 P HA 0.070 4.490 4.420 -0.000 0.000 0.276 146 P C -0.974 175.822 177.300 -0.841 0.000 1.261 146 P CA -0.352 62.288 63.100 -0.768 0.000 0.800 146 P CB 0.495 31.681 31.700 -0.857 0.000 1.066 147 D N 0.458 120.434 120.400 -0.708 0.000 2.468 147 D HA 0.057 4.698 4.640 0.001 0.000 0.218 147 D C 0.419 176.485 176.300 -0.390 0.000 1.155 147 D CA -0.072 53.664 54.000 -0.440 0.000 0.924 147 D CB -0.075 40.537 40.800 -0.314 0.000 1.029 147 D HN 0.295 8.665 8.370 -0.000 0.000 0.515 148 Y N 1.409 121.633 120.300 -0.126 0.000 2.224 148 Y HA -0.173 4.377 4.550 0.001 0.000 0.289 148 Y C 2.108 177.952 175.900 -0.093 0.000 1.146 148 Y CA 0.540 58.581 58.100 -0.099 0.000 1.182 148 Y CB 0.152 38.576 38.460 -0.060 0.000 0.983 148 Y HN 0.321 8.601 8.280 -0.000 0.000 0.524 149 D N 0.149 120.581 120.400 0.054 0.000 2.123 149 D HA -0.192 4.449 4.640 0.001 0.000 0.196 149 D C 2.051 178.323 176.300 -0.048 0.000 0.992 149 D CA 1.512 55.515 54.000 0.005 0.000 0.833 149 D CB -0.165 40.631 40.800 -0.007 0.000 0.954 149 D HN 0.348 8.718 8.370 -0.000 0.000 0.455 150 E N 0.662 120.805 120.200 -0.095 0.000 2.017 150 E HA -0.125 4.225 4.350 0.001 0.000 0.193 150 E C 2.132 178.628 176.600 -0.173 0.000 0.997 150 E CA 1.111 57.427 56.400 -0.141 0.000 0.804 150 E CB -0.518 29.071 29.700 -0.185 0.000 0.757 150 E HN 0.054 8.414 8.360 -0.000 0.000 0.448 151 V N 0.469 120.283 119.914 -0.166 0.000 2.370 151 V HA -0.288 3.832 4.120 0.001 0.000 0.252 151 V C 2.548 178.568 176.094 -0.123 0.000 1.068 151 V CA 1.749 63.955 62.300 -0.157 0.000 1.061 151 V CB -0.734 31.073 31.823 -0.028 0.000 0.656 151 V HN 0.193 8.383 8.190 -0.000 0.000 0.455 152 V N -0.375 119.500 119.914 -0.066 0.000 2.343 152 V HA -0.261 3.859 4.120 0.001 0.000 0.247 152 V C 2.609 178.659 176.094 -0.073 0.000 1.051 152 V CA 2.078 64.350 62.300 -0.047 0.000 1.036 152 V CB -0.780 31.032 31.823 -0.018 0.000 0.654 152 V HN 0.468 8.658 8.190 -0.000 0.000 0.451 153 R N -0.192 120.251 120.500 -0.095 0.000 2.075 153 R HA -0.147 4.194 4.340 0.001 0.000 0.230 153 R C 2.421 178.643 176.300 -0.129 0.000 1.140 153 R CA 1.601 57.643 56.100 -0.098 0.000 0.928 153 R CB -0.454 29.785 30.300 -0.102 0.000 0.834 153 R HN 0.463 8.733 8.270 -0.000 0.000 0.429 154 E N 0.504 120.574 120.200 -0.216 0.000 2.130 154 E HA -0.211 4.140 4.350 0.001 0.000 0.196 154 E C 1.891 178.379 176.600 -0.188 0.000 0.998 154 E CA 1.456 57.686 56.400 -0.283 0.000 0.806 154 E CB -0.243 29.071 29.700 -0.643 0.000 0.738 154 E HN 0.374 8.734 8.360 -0.000 0.000 0.459 155 A N 1.811 124.542 122.820 -0.148 0.000 1.873 155 A HA -0.175 4.145 4.320 0.001 0.000 0.215 155 A C 1.937 179.496 177.584 -0.042 0.000 1.186 155 A CA 1.453 53.449 52.037 -0.067 0.000 0.616 155 A CB -0.387 18.589 19.000 -0.041 0.000 0.823 155 A HN 0.159 8.309 8.150 -0.000 0.000 0.442 156 N N -0.177 118.496 118.700 -0.046 0.000 2.270 156 N HA -0.124 4.616 4.740 0.001 0.000 0.181 156 N C 1.646 177.138 175.510 -0.029 0.000 1.016 156 N CA 1.382 54.415 53.050 -0.030 0.000 0.870 156 N CB -0.310 38.160 38.487 -0.028 0.000 0.979 156 N HN 0.688 9.068 8.380 -0.000 0.000 0.431 157 K N 1.430 121.804 120.400 -0.044 0.000 1.985 157 K HA -0.047 4.273 4.320 0.001 0.000 0.210 157 K C 2.003 178.589 176.600 -0.023 0.000 1.047 157 K CA 1.055 57.320 56.287 -0.037 0.000 0.932 157 K CB -0.200 32.268 32.500 -0.054 0.000 0.716 157 K HN -0.000 8.250 8.250 -0.000 0.000 0.439 158 I N 1.356 121.912 120.570 -0.024 0.000 2.248 158 I HA -0.297 3.873 4.170 0.001 0.000 0.248 158 I C 2.537 178.657 176.117 0.005 0.000 1.107 158 I CA 1.308 62.608 61.300 -0.000 0.000 1.373 158 I CB -0.386 37.622 38.000 0.013 0.000 1.055 158 I HN 0.329 8.539 8.210 -0.000 0.000 0.418 159 A N 0.890 123.710 122.820 0.000 0.000 1.873 159 A HA -0.101 4.219 4.320 0.001 0.000 0.215 159 A C 2.473 180.058 177.584 0.002 0.000 1.186 159 A CA 1.860 53.900 52.037 0.004 0.000 0.616 159 A CB -1.446 17.555 19.000 0.002 0.000 0.823 159 A HN 0.447 8.597 8.150 -0.000 0.000 0.442 160 G N -0.595 108.203 108.800 -0.003 0.000 2.422 160 G HA2 -0.164 3.796 3.960 0.001 0.000 0.218 160 G HA3 -0.164 3.796 3.960 0.001 0.000 0.218 160 G C 1.361 176.260 174.900 -0.001 0.000 1.140 160 G CA 0.904 46.002 45.100 -0.003 0.000 0.775 160 G HN 0.662 8.952 8.290 -0.000 0.000 0.545 161 E N 0.022 120.221 120.200 -0.000 0.000 2.118 161 E HA -0.108 4.243 4.350 0.001 0.000 0.195 161 E C 2.152 178.755 176.600 0.004 0.000 0.992 161 E CA 0.693 57.094 56.400 0.002 0.000 0.804 161 E CB -0.184 29.519 29.700 0.006 0.000 0.741 161 E HN 0.399 8.759 8.360 -0.000 0.000 0.458 162 L N 0.555 121.782 121.223 0.006 0.000 2.622 162 L HA -0.054 4.286 4.340 0.001 0.000 0.233 162 L C 0.533 177.405 176.870 0.003 0.000 1.156 162 L CA 0.028 54.871 54.840 0.006 0.000 0.866 162 L CB -0.674 41.389 42.059 0.008 0.000 0.980 162 L HN -0.118 8.112 8.230 -0.000 0.000 0.448 163 V N 0.000 119.915 119.914 0.002 0.000 2.409 163 V HA 0.000 4.121 4.120 0.001 0.000 0.244 163 V CA 0.000 62.301 62.300 0.001 0.000 1.235 163 V CB 0.000 31.823 31.823 0.001 0.000 1.184 163 V HN 0.000 8.190 8.190 -0.000 0.000 0.556