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 3fiq_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLDISPSEVN GDWRTLYIVA DNVEKVAEGG SLRAYFQHME cGDEcQELKI DATA SEQUENCE IFNVKLDSEc QTHTVVGQKH EDGRYTTDYS GRNYFHVLKK TDDIIFFHNV DATA SEQUENCE NVDESGKETN VILVAGKRED LNKAQKQELR KLAEEYNIPN ENTQHLVPTD DATA SEQUENCE TcNQ 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 N HA 0.000 4.831 4.740 0.152 0.000 0.220 4 N C 0.000 175.568 175.510 0.097 0.000 1.280 4 N CA 0.000 53.134 53.050 0.140 0.000 0.885 4 N CB 0.000 38.659 38.487 0.287 0.000 1.341 5 L N 1.708 122.995 121.223 0.108 0.000 2.313 5 L HA 0.244 4.615 4.340 0.051 0.000 0.283 5 L C -0.901 176.019 176.870 0.083 0.000 1.013 5 L CA -0.599 54.280 54.840 0.066 0.000 0.816 5 L CB 1.057 43.135 42.059 0.031 0.000 1.236 5 L HN 0.013 8.328 8.230 0.142 0.000 0.419 6 D N 1.383 121.823 120.400 0.067 0.000 2.344 6 D HA 0.143 4.849 4.640 0.111 0.000 0.244 6 D C -1.003 175.349 176.300 0.086 0.000 1.134 6 D CA 0.331 54.381 54.000 0.084 0.000 0.930 6 D CB 1.635 42.470 40.800 0.059 0.000 1.175 6 D HN 0.093 8.494 8.370 0.052 0.000 0.437 7 I N -6.538 114.105 120.570 0.121 0.000 2.689 7 I HA 0.968 5.383 4.170 0.074 -0.201 0.299 7 I C -1.071 175.110 176.117 0.106 0.000 1.059 7 I CA -2.150 59.211 61.300 0.101 0.000 1.055 7 I CB 3.588 41.648 38.000 0.101 0.000 1.243 7 I HN 0.209 8.515 8.210 0.160 0.000 0.425 8 S N 1.066 116.818 115.700 0.087 0.000 2.638 8 S HA 0.611 5.131 4.470 0.083 0.000 0.298 8 S C -0.691 173.961 174.600 0.088 0.000 1.111 8 S CA -3.006 55.243 58.200 0.082 0.000 1.027 8 S CB 1.394 64.634 63.200 0.066 0.000 1.064 8 S HN -0.111 8.482 8.310 0.081 -0.234 0.525 9 P HA -0.085 4.388 4.420 0.089 0.000 0.216 9 P C 1.494 178.847 177.300 0.089 0.000 1.153 9 P CA 2.520 65.670 63.100 0.084 0.000 0.858 9 P CB -0.050 31.693 31.700 0.072 0.000 0.789 10 S N -2.908 112.839 115.700 0.077 0.000 2.383 10 S HA -0.212 4.300 4.470 0.070 0.000 0.229 10 S C 1.537 176.195 174.600 0.096 0.000 1.030 10 S CA 3.088 61.332 58.200 0.074 0.000 1.002 10 S CB -0.417 62.818 63.200 0.057 0.000 0.829 10 S HN 0.094 8.445 8.310 0.069 0.000 0.467 11 E N -0.219 120.046 120.200 0.108 0.000 2.072 11 E HA -0.231 4.202 4.350 0.139 0.000 0.191 11 E C 1.098 177.849 176.600 0.252 0.000 0.985 11 E CA 2.809 59.298 56.400 0.148 0.000 0.801 11 E CB 0.578 30.349 29.700 0.118 0.000 0.750 11 E HN -0.640 7.771 8.360 0.096 0.006 0.452 12 V N -9.911 110.132 119.914 0.215 0.000 3.307 12 V HA 0.141 4.547 4.120 0.477 0.000 0.253 12 V C -0.248 176.054 176.094 0.347 0.000 1.149 12 V CA -0.112 62.365 62.300 0.294 0.000 1.112 12 V CB 0.908 32.787 31.823 0.094 0.000 0.777 12 V HN -0.591 7.694 8.190 0.158 0.000 0.464 13 N N 2.133 120.946 118.700 0.189 0.000 2.452 13 N HA 0.052 5.045 4.740 0.062 -0.216 0.266 13 N C 0.665 176.206 175.510 0.051 0.000 1.209 13 N CA 0.828 53.939 53.050 0.102 0.000 0.929 13 N CB -0.245 38.298 38.487 0.094 0.000 1.063 13 N HN -0.513 7.962 8.380 0.159 0.000 0.472 14 G N 4.323 113.023 108.800 -0.167 0.000 2.357 14 G HA2 -0.215 3.697 3.960 -0.080 0.000 0.289 14 G HA3 -0.215 3.680 3.960 -0.108 0.000 0.289 14 G C -3.011 171.695 174.900 -0.323 0.000 1.302 14 G CA -0.429 44.553 45.100 -0.197 0.000 0.936 14 G HN -0.009 8.030 8.290 -0.417 0.000 0.513 15 D N 0.365 120.697 120.400 -0.114 0.000 2.304 15 D HA 0.350 5.250 4.640 0.160 -0.164 0.247 15 D C -0.334 175.857 176.300 -0.182 0.000 1.089 15 D CA 0.465 54.474 54.000 0.014 0.000 0.910 15 D CB 0.897 41.729 40.800 0.054 0.000 1.199 15 D HN 0.012 8.328 8.370 -0.089 0.000 0.426 16 W N -0.430 120.930 121.300 0.101 0.000 3.083 16 W HA 0.421 5.296 4.660 0.116 -0.145 0.333 16 W C -2.044 174.594 176.519 0.198 0.000 1.217 16 W CA -0.771 56.666 57.345 0.153 0.000 1.170 16 W CB 4.650 34.256 29.460 0.244 0.000 1.437 16 W HN -0.105 8.173 8.180 0.356 0.116 0.557 17 R N -3.904 116.841 120.500 0.407 0.000 2.867 17 R HA 0.659 5.415 4.340 0.336 -0.215 0.268 17 R C -1.047 175.366 176.300 0.187 0.000 1.014 17 R CA -1.997 54.276 56.100 0.289 0.000 0.946 17 R CB 3.636 34.038 30.300 0.169 0.000 1.208 17 R HN 0.488 8.997 8.270 0.398 0.000 0.477 18 T N 2.264 116.865 114.554 0.078 0.000 2.771 18 T HA 0.241 4.617 4.350 -0.198 -0.145 0.291 18 T C -0.251 174.383 174.700 -0.109 0.000 0.954 18 T CA 1.306 63.329 62.100 -0.128 0.000 1.045 18 T CB 0.157 68.870 68.868 -0.258 0.000 0.917 18 T HN 0.392 8.715 8.240 0.138 0.000 0.484 19 L N 4.066 125.231 121.223 -0.097 0.000 2.200 19 L HA 0.106 4.335 4.340 -0.186 0.000 0.200 19 L C -0.504 176.128 176.870 -0.398 0.000 1.072 19 L CA 1.409 56.154 54.840 -0.158 0.000 0.787 19 L CB 1.082 43.170 42.059 0.047 0.000 0.957 19 L HN 0.337 8.528 8.230 -0.064 0.000 0.459 20 Y N -6.434 113.819 120.300 -0.077 0.000 2.534 20 Y HA 0.746 5.471 4.550 -0.048 -0.203 0.345 20 Y C -1.532 174.255 175.900 -0.189 0.000 1.031 20 Y CA -1.258 56.783 58.100 -0.098 0.000 1.022 20 Y CB 4.421 42.812 38.460 -0.115 0.000 1.292 20 Y HN -0.914 7.374 8.280 0.013 0.000 0.459 21 I N -0.827 119.730 120.570 -0.023 0.000 2.582 21 I HA 0.692 4.954 4.170 -0.131 -0.170 0.292 21 I C -1.978 174.104 176.117 -0.058 0.000 1.066 21 I CA -1.266 59.973 61.300 -0.101 0.000 1.053 21 I CB 3.956 41.857 38.000 -0.164 0.000 1.241 21 I HN 0.495 8.708 8.210 0.005 0.000 0.421 22 V N 4.714 124.579 119.914 -0.081 0.000 2.735 22 V HA 0.417 4.515 4.120 -0.037 0.000 0.310 22 V C -2.665 173.398 176.094 -0.052 0.000 1.061 22 V CA -2.883 59.384 62.300 -0.055 0.000 0.913 22 V CB 3.457 35.245 31.823 -0.059 0.000 1.005 22 V HN 0.488 8.614 8.190 -0.107 0.000 0.428 23 A N 5.081 127.883 122.820 -0.030 0.000 2.587 23 A HA 0.764 5.255 4.320 -0.020 -0.184 0.293 23 A C -1.319 176.266 177.584 0.001 0.000 1.087 23 A CA -1.515 50.509 52.037 -0.021 0.000 0.692 23 A CB 3.824 22.804 19.000 -0.034 0.000 1.291 23 A HN 0.082 8.219 8.150 -0.022 0.000 0.407 24 D N -2.699 117.711 120.400 0.016 0.000 2.347 24 D HA -0.168 4.485 4.640 0.022 0.000 0.213 24 D C -0.019 176.291 176.300 0.017 0.000 0.985 24 D CA 1.180 55.194 54.000 0.024 0.000 0.879 24 D CB 0.411 41.235 40.800 0.040 0.000 0.919 24 D HN -0.056 8.325 8.370 0.019 0.000 0.526 25 N N -0.482 118.225 118.700 0.011 0.000 2.626 25 N HA 0.195 4.941 4.740 0.011 0.000 0.242 25 N C -0.213 175.299 175.510 0.003 0.000 1.005 25 N CA -0.759 52.297 53.050 0.009 0.000 0.905 25 N CB 0.828 39.321 38.487 0.010 0.000 1.128 25 N HN -0.427 7.929 8.380 0.007 0.029 0.512 26 V N 5.800 125.717 119.914 0.005 0.000 2.515 26 V HA -0.427 3.691 4.120 -0.002 0.000 0.250 26 V C 0.758 176.853 176.094 0.002 0.000 1.058 26 V CA 3.046 65.347 62.300 0.002 0.000 1.064 26 V CB 0.375 32.201 31.823 0.006 0.000 0.675 26 V HN 0.660 8.854 8.190 0.007 0.000 0.461 27 E N -1.653 118.550 120.200 0.006 0.000 2.267 27 E HA -0.343 4.013 4.350 0.010 0.000 0.197 27 E C 1.462 178.066 176.600 0.006 0.000 0.998 27 E CA 2.778 59.183 56.400 0.008 0.000 0.830 27 E CB -1.343 28.363 29.700 0.009 0.000 0.751 27 E HN 0.436 8.800 8.360 0.007 0.000 0.491 28 K N -3.085 117.315 120.400 0.000 0.000 2.288 28 K HA -0.098 4.224 4.320 0.003 0.000 0.201 28 K C 1.467 178.061 176.600 -0.010 0.000 1.048 28 K CA 1.618 57.904 56.287 -0.003 0.000 0.956 28 K CB 0.366 32.861 32.500 -0.008 0.000 0.746 28 K HN -0.423 7.794 8.250 -0.001 0.032 0.461 29 V N -8.389 111.514 119.914 -0.019 0.000 3.548 29 V HA 0.323 4.415 4.120 -0.047 0.000 0.279 29 V C -0.430 175.646 176.094 -0.030 0.000 1.446 29 V CA -1.270 61.006 62.300 -0.039 0.000 1.023 29 V CB 1.027 32.813 31.823 -0.062 0.000 0.820 29 V HN -0.461 7.586 8.190 -0.014 0.135 0.438 30 A N 1.170 123.987 122.820 -0.006 0.000 2.346 30 A HA 0.033 4.558 4.320 0.006 -0.202 0.255 30 A C -1.026 176.574 177.584 0.027 0.000 1.113 30 A CA -0.995 51.047 52.037 0.009 0.000 0.798 30 A CB 0.829 19.838 19.000 0.015 0.000 1.073 30 A HN -0.243 7.905 8.150 -0.002 0.000 0.502 31 E N 1.004 121.228 120.200 0.041 0.000 2.653 31 E HA -0.379 4.023 4.350 0.087 0.000 0.264 31 E C 1.031 177.666 176.600 0.059 0.000 0.949 31 E CA 1.611 58.049 56.400 0.063 0.000 0.953 31 E CB 0.062 29.796 29.700 0.056 0.000 0.925 31 E HN 0.487 8.869 8.360 0.037 0.000 0.475 32 G N 5.024 113.870 108.800 0.078 0.000 2.166 32 G HA2 -0.331 3.680 3.960 0.086 0.000 0.260 32 G HA3 -0.331 3.664 3.960 0.058 0.000 0.260 32 G C -0.098 174.840 174.900 0.063 0.000 0.986 32 G CA -0.008 45.135 45.100 0.072 0.000 0.683 32 G HN 0.633 8.983 8.290 0.100 0.000 0.527 33 G N -0.702 108.132 108.800 0.057 0.000 2.483 33 G HA2 0.101 4.139 3.960 0.034 0.000 0.248 33 G HA3 0.101 4.228 3.960 0.029 -0.150 0.248 33 G C 0.659 175.595 174.900 0.060 0.000 1.248 33 G CA -1.367 43.758 45.100 0.042 0.000 0.838 33 G HN -0.492 7.766 8.290 0.057 0.067 0.566 34 S N 2.481 118.208 115.700 0.045 0.000 2.423 34 S HA -0.300 4.221 4.470 0.086 0.000 0.231 34 S C 1.042 175.725 174.600 0.137 0.000 1.014 34 S CA 2.340 60.579 58.200 0.065 0.000 0.965 34 S CB 0.084 63.276 63.200 -0.014 0.000 0.785 34 S HN 0.503 8.829 8.310 0.026 0.000 0.495 35 L N -1.725 119.533 121.223 0.059 0.000 2.700 35 L HA 0.202 4.564 4.340 0.036 0.000 0.234 35 L C -0.511 176.313 176.870 -0.077 0.000 1.156 35 L CA -1.305 53.536 54.840 0.002 0.000 0.946 35 L CB -0.265 41.774 42.059 -0.033 0.000 1.216 35 L HN -0.278 7.944 8.230 0.030 0.026 0.493 36 R N 1.927 122.410 120.500 -0.028 0.000 2.893 36 R HA -0.075 4.162 4.340 -0.172 0.000 0.243 36 R C -2.196 174.052 176.300 -0.086 0.000 1.481 36 R CA -0.531 55.512 56.100 -0.096 0.000 1.250 36 R CB -1.216 29.066 30.300 -0.031 0.000 1.213 36 R HN -0.734 7.501 8.270 0.027 0.052 0.609 37 A N 4.191 126.894 122.820 -0.195 0.000 2.260 37 A HA 0.339 4.869 4.320 0.145 -0.123 0.308 37 A C -1.199 176.358 177.584 -0.044 0.000 1.254 37 A CA -1.798 50.174 52.037 -0.108 0.000 0.874 37 A CB 1.928 20.599 19.000 -0.549 0.000 1.153 37 A HN -0.347 7.630 8.150 -0.259 0.017 0.527 38 Y N 4.113 124.534 120.300 0.201 0.000 2.594 38 Y HA 0.098 4.724 4.550 0.127 0.000 0.342 38 Y C -1.359 174.749 175.900 0.346 0.000 1.010 38 Y CA -1.135 57.081 58.100 0.193 0.000 1.270 38 Y CB -0.787 37.754 38.460 0.134 0.000 1.125 38 Y HN 0.654 9.280 8.280 0.576 0.000 0.513 39 F N 2.917 122.957 119.950 0.150 0.000 2.589 39 F HA -0.146 4.500 4.527 0.198 0.000 0.352 39 F C 0.794 176.726 175.800 0.220 0.000 1.168 39 F CA 1.079 59.182 58.000 0.172 0.000 1.353 39 F CB 0.249 39.321 39.000 0.119 0.000 1.116 39 F HN 0.455 9.051 8.300 0.494 0.000 0.608 40 Q N 1.779 121.771 119.800 0.320 0.000 2.534 40 Q HA 0.147 4.703 4.340 0.265 -0.057 0.252 40 Q C -0.913 175.278 176.000 0.320 0.000 0.850 40 Q CA 0.155 56.118 55.803 0.266 0.000 0.974 40 Q CB 3.639 32.481 28.738 0.174 0.000 1.205 40 Q HN 0.484 8.888 8.270 0.222 0.000 0.593 41 H N -1.597 117.559 119.070 0.144 0.000 3.079 41 H HA 0.457 5.333 4.556 0.277 -0.154 0.356 41 H C -2.509 172.881 175.328 0.103 0.000 1.221 41 H CA -0.066 56.084 56.048 0.170 0.000 1.185 41 H CB 3.931 33.744 29.762 0.085 0.000 1.882 41 H HN -0.466 7.928 8.280 0.191 0.000 0.543 42 M N 2.129 121.652 119.600 -0.129 0.000 2.518 42 M HA 0.823 5.485 4.480 -0.039 -0.206 0.300 42 M C -2.057 174.203 176.300 -0.066 0.000 1.175 42 M CA -0.895 54.364 55.300 -0.070 0.000 0.890 42 M CB 4.855 37.390 32.600 -0.109 0.000 1.710 42 M HN 0.326 8.414 8.290 -0.338 0.000 0.453 43 E N 1.746 121.978 120.200 0.054 0.000 2.321 43 E HA 0.619 5.214 4.350 0.087 -0.193 0.281 43 E C -2.288 174.355 176.600 0.072 0.000 0.910 43 E CA -1.264 55.197 56.400 0.102 0.000 0.770 43 E CB 4.090 33.916 29.700 0.210 0.000 1.225 43 E HN 0.139 8.523 8.360 0.040 0.000 0.417 44 c N 1.301 119.945 118.600 0.074 0.000 3.213 44 c HA 1.117 5.864 4.570 0.069 -0.136 0.319 44 c C -1.209 172.925 174.090 0.074 0.000 1.386 44 c CA -2.996 53.377 56.329 0.073 0.000 1.494 44 c CB 4.065 46.623 42.510 0.080 0.000 1.905 44 c HN 0.635 9.229 8.230 0.077 -0.318 0.456 45 G N -2.371 106.470 108.800 0.069 0.000 3.107 45 G HA2 0.229 4.224 3.960 0.059 0.000 0.232 45 G HA3 0.229 4.221 3.960 0.053 0.000 0.232 45 G C -2.201 172.734 174.900 0.057 0.000 1.339 45 G CA -1.511 43.624 45.100 0.059 0.000 1.033 45 G HN 0.144 8.477 8.290 0.071 0.000 0.567 46 D N 1.148 121.576 120.400 0.046 0.000 3.264 46 D HA -0.336 4.328 4.640 0.040 0.000 0.213 46 D C -0.141 176.186 176.300 0.045 0.000 1.112 46 D CA 2.233 56.258 54.000 0.041 0.000 0.777 46 D CB 0.237 41.056 40.800 0.032 0.000 1.156 46 D HN 0.105 8.501 8.370 0.043 0.000 0.556 47 E N -0.469 119.759 120.200 0.046 0.000 3.680 47 E HA -0.509 3.868 4.350 0.045 0.000 0.309 47 E C -0.517 176.125 176.600 0.070 0.000 0.793 47 E CA 1.018 57.446 56.400 0.046 0.000 1.083 47 E CB -1.948 27.768 29.700 0.027 0.000 1.548 47 E HN 0.739 9.126 8.360 0.045 0.000 0.456 48 c N -3.985 114.669 118.600 0.090 0.000 4.365 48 c HA -0.400 4.295 4.570 0.127 -0.049 0.299 48 c C 0.991 175.190 174.090 0.181 0.000 1.409 48 c CA 0.466 56.881 56.329 0.144 0.000 2.007 48 c CB -2.645 39.977 42.510 0.186 0.000 1.264 48 c HN 0.488 8.606 8.230 0.080 0.160 0.777 49 Q N 0.882 120.740 119.800 0.096 0.000 2.119 49 Q HA -0.290 4.044 4.340 -0.010 0.000 0.201 49 Q C -0.562 175.496 176.000 0.096 0.000 0.972 49 Q CA 2.709 58.538 55.803 0.043 0.000 0.847 49 Q CB 0.805 29.546 28.738 0.006 0.000 0.903 49 Q HN -0.487 7.819 8.270 0.074 0.008 0.433 50 E N -1.101 119.168 120.200 0.115 0.000 2.186 50 E HA 0.533 5.115 4.350 0.111 -0.165 0.255 50 E C -2.193 174.470 176.600 0.105 0.000 0.881 50 E CA -1.865 54.596 56.400 0.102 0.000 0.752 50 E CB 1.695 31.431 29.700 0.060 0.000 1.176 50 E HN -0.308 8.070 8.360 0.105 0.045 0.421 51 L N 8.405 129.690 121.223 0.102 0.000 2.276 51 L HA 0.508 4.996 4.340 0.017 -0.138 0.286 51 L C -2.119 174.750 176.870 -0.002 0.000 1.024 51 L CA -1.246 53.596 54.840 0.005 0.000 0.826 51 L CB 2.177 44.114 42.059 -0.203 0.000 1.211 51 L HN 0.612 8.924 8.230 0.137 0.000 0.422 52 K N 8.163 128.566 120.400 0.006 0.000 2.248 52 K HA 0.447 4.941 4.320 -0.002 -0.175 0.281 52 K C -0.738 175.836 176.600 -0.044 0.000 1.054 52 K CA -0.832 55.455 56.287 -0.000 0.000 0.903 52 K CB 0.705 33.224 32.500 0.032 0.000 1.077 52 K HN 0.535 8.798 8.250 0.022 0.000 0.474 53 I N 4.911 125.416 120.570 -0.108 0.000 2.406 53 I HA 0.437 4.643 4.170 -0.217 -0.166 0.290 53 I C -1.253 174.784 176.117 -0.133 0.000 0.999 53 I CA -1.151 60.011 61.300 -0.229 0.000 1.124 53 I CB 2.692 40.386 38.000 -0.510 0.000 1.289 53 I HN 0.359 8.515 8.210 -0.090 0.000 0.441 54 I N 6.581 127.095 120.570 -0.094 0.000 2.359 54 I HA 0.755 5.027 4.170 -0.155 -0.195 0.294 54 I C -0.946 175.161 176.117 -0.017 0.000 0.987 54 I CA -1.204 60.048 61.300 -0.080 0.000 1.225 54 I CB 1.575 39.560 38.000 -0.026 0.000 1.366 54 I HN 0.349 8.522 8.210 -0.061 0.000 0.466 55 F N 3.760 123.625 119.950 -0.141 0.000 2.662 55 F HA 0.701 5.337 4.527 0.004 -0.107 0.312 55 F C -2.845 172.992 175.800 0.061 0.000 1.113 55 F CA -2.411 55.557 58.000 -0.054 0.000 0.951 55 F CB 2.901 41.815 39.000 -0.144 0.000 1.344 55 F HN 0.627 8.684 8.300 -0.406 0.000 0.462 56 N N -0.445 118.461 118.700 0.343 0.000 2.430 56 N HA 0.724 5.724 4.740 0.136 -0.178 0.298 56 N C -1.171 174.622 175.510 0.472 0.000 1.130 56 N CA -0.705 52.500 53.050 0.258 0.000 0.894 56 N CB 4.273 42.833 38.487 0.122 0.000 1.209 56 N HN 0.170 8.813 8.380 0.438 0.000 0.503 57 V N -4.315 115.829 119.914 0.383 0.000 2.864 57 V HA 0.522 4.935 4.120 0.488 0.000 0.314 57 V C -1.732 174.487 176.094 0.208 0.000 1.073 57 V CA -2.818 59.710 62.300 0.380 0.000 0.956 57 V CB 3.023 35.064 31.823 0.364 0.000 1.023 57 V HN 0.387 8.770 8.190 0.322 0.000 0.435 58 K N 2.634 123.135 120.400 0.168 0.000 2.201 58 K HA 0.626 5.144 4.320 0.010 -0.192 0.278 58 K C -1.200 175.449 176.600 0.082 0.000 1.027 58 K CA -1.373 54.947 56.287 0.054 0.000 0.909 58 K CB 0.294 32.793 32.500 -0.003 0.000 1.062 58 K HN 0.466 8.864 8.250 0.246 0.000 0.465 59 L N 4.981 126.235 121.223 0.051 0.000 2.439 59 L HA 0.265 4.641 4.340 0.060 0.000 0.270 59 L C -1.233 175.652 176.870 0.025 0.000 0.972 59 L CA -0.705 54.166 54.840 0.052 0.000 0.836 59 L CB 2.436 44.534 42.059 0.064 0.000 1.255 59 L HN -0.028 8.220 8.230 0.030 0.000 0.404 60 D N 4.993 125.407 120.400 0.023 0.000 3.608 60 D HA -0.355 4.293 4.640 0.013 0.000 0.152 60 D C 0.604 176.905 176.300 0.002 0.000 0.971 60 D CA 2.526 56.533 54.000 0.011 0.000 1.072 60 D CB -0.870 39.933 40.800 0.006 0.000 0.507 60 D HN 0.505 8.893 8.370 0.029 0.000 0.520 61 S N 2.598 118.294 115.700 -0.007 0.000 2.577 61 S HA -0.052 4.407 4.470 -0.019 0.000 0.219 61 S C -0.348 174.234 174.600 -0.031 0.000 0.962 61 S CA 0.379 58.568 58.200 -0.019 0.000 0.921 61 S CB 0.193 63.382 63.200 -0.019 0.000 0.789 61 S HN 0.052 8.358 8.310 -0.007 0.000 0.497 62 E N 1.699 121.884 120.200 -0.025 0.000 2.243 62 E HA 0.198 4.524 4.350 -0.040 0.000 0.260 62 E C -1.660 174.917 176.600 -0.039 0.000 0.985 62 E CA -1.563 54.817 56.400 -0.033 0.000 0.858 62 E CB 3.363 33.047 29.700 -0.026 0.000 1.210 62 E HN -0.493 7.798 8.360 -0.015 0.060 0.411 63 c N 0.324 118.895 118.600 -0.049 0.000 2.285 63 c HA 0.284 4.826 4.570 -0.046 0.000 0.335 63 c C 0.056 174.121 174.090 -0.042 0.000 1.267 63 c CA -0.863 55.437 56.329 -0.049 0.000 1.762 63 c CB -0.895 41.578 42.510 -0.062 0.000 2.365 63 c HN 0.419 8.618 8.230 -0.050 0.000 0.527 64 Q N 6.395 126.185 119.800 -0.017 0.000 2.372 64 Q HA 0.298 4.572 4.340 -0.109 0.000 0.259 64 Q C -1.362 174.555 176.000 -0.139 0.000 0.993 64 Q CA -1.077 54.683 55.803 -0.071 0.000 0.854 64 Q CB 2.563 31.301 28.738 -0.001 0.000 1.231 64 Q HN 0.605 8.889 8.270 0.023 0.000 0.462 65 T N 8.900 123.308 114.554 -0.244 0.000 2.856 65 T HA 0.053 4.512 4.350 -0.201 -0.230 0.292 65 T C -0.846 173.528 174.700 -0.544 0.000 0.980 65 T CA 0.665 62.597 62.100 -0.279 0.000 1.091 65 T CB 0.726 69.479 68.868 -0.192 0.000 0.936 65 T HN 0.270 8.374 8.240 -0.227 0.000 0.503 66 H N 6.220 124.973 119.070 -0.528 0.000 2.747 66 H HA 0.368 4.677 4.556 -0.411 0.000 0.371 66 H C -1.146 173.764 175.328 -0.697 0.000 1.161 66 H CA -1.181 54.454 56.048 -0.688 0.000 1.167 66 H CB 3.734 32.770 29.762 -1.210 0.000 1.732 66 H HN 0.848 8.822 8.280 -0.510 0.000 0.544 67 T N 3.110 117.491 114.554 -0.288 0.000 2.861 67 T HA 0.725 5.140 4.350 -0.220 -0.197 0.287 67 T C -0.813 173.843 174.700 -0.073 0.000 1.003 67 T CA -0.846 61.142 62.100 -0.186 0.000 0.977 67 T CB 1.780 70.586 68.868 -0.103 0.000 0.996 67 T HN 0.275 8.407 8.240 -0.180 0.000 0.448 68 V N 1.009 120.914 119.914 -0.015 0.000 2.769 68 V HA 0.540 4.701 4.120 0.068 0.000 0.312 68 V C -2.519 173.594 176.094 0.032 0.000 1.061 68 V CA -2.196 60.133 62.300 0.049 0.000 0.931 68 V CB 2.933 34.804 31.823 0.079 0.000 1.010 68 V HN 0.519 8.695 8.190 -0.024 0.000 0.433 69 V N 2.620 122.572 119.914 0.063 0.000 2.334 69 V HA 0.404 4.726 4.120 0.052 -0.170 0.281 69 V C 0.384 176.545 176.094 0.113 0.000 1.016 69 V CA -1.573 60.767 62.300 0.068 0.000 0.832 69 V CB 1.089 32.944 31.823 0.055 0.000 0.999 69 V HN 0.418 8.653 8.190 0.075 0.000 0.439 70 G N 6.847 115.739 108.800 0.154 0.000 2.390 70 G HA2 0.210 4.512 3.960 0.200 0.000 0.270 70 G HA3 0.210 4.320 3.960 0.250 0.000 0.270 70 G C -1.888 173.133 174.900 0.202 0.000 1.211 70 G CA -0.798 44.428 45.100 0.211 0.000 0.842 70 G HN 0.781 9.150 8.290 0.131 0.000 0.519 71 Q N 4.502 124.344 119.800 0.071 0.000 2.314 71 Q HA 0.452 4.931 4.340 -0.049 -0.169 0.259 71 Q C -0.425 175.250 176.000 -0.540 0.000 0.951 71 Q CA -2.213 53.510 55.803 -0.133 0.000 0.909 71 Q CB 1.740 30.400 28.738 -0.131 0.000 1.236 71 Q HN -0.106 8.188 8.270 0.039 0.000 0.444 72 K N 6.364 126.411 120.400 -0.588 0.000 2.326 72 K HA -0.116 3.512 4.320 -1.399 -0.148 0.275 72 K C -0.672 175.411 176.600 -0.862 0.000 1.018 72 K CA 0.062 55.752 56.287 -0.996 0.000 0.962 72 K CB 0.988 33.028 32.500 -0.766 0.000 0.953 72 K HN 0.161 8.218 8.250 -0.321 0.000 0.475 73 H N 4.992 123.874 119.070 -0.312 0.000 2.812 73 H HA 0.332 4.809 4.556 -0.132 0.000 0.355 73 H C 0.324 175.564 175.328 -0.146 0.000 1.207 73 H CA -1.441 54.506 56.048 -0.168 0.000 1.217 73 H CB 3.227 32.921 29.762 -0.112 0.000 1.874 73 H HN 0.191 8.164 8.280 -0.511 0.000 0.581 74 E N 1.230 121.462 120.200 0.053 0.000 2.153 74 E HA -0.303 4.035 4.350 -0.020 0.000 0.194 74 E C -0.127 176.461 176.600 -0.019 0.000 0.988 74 E CA 2.682 59.081 56.400 -0.002 0.000 0.811 74 E CB 0.047 29.747 29.700 0.001 0.000 0.746 74 E HN 0.490 8.903 8.360 0.088 0.000 0.466 75 D N -6.217 114.176 120.400 -0.011 0.000 2.363 75 D HA -0.093 4.527 4.640 -0.035 0.000 0.226 75 D C 0.782 177.050 176.300 -0.054 0.000 1.020 75 D CA -0.331 53.649 54.000 -0.034 0.000 0.892 75 D CB -0.835 39.942 40.800 -0.038 0.000 0.900 75 D HN -0.338 8.024 8.370 0.012 0.015 0.531 76 G N -0.291 108.468 108.800 -0.068 0.000 2.217 76 G HA2 -0.520 3.375 3.960 -0.109 0.000 0.246 76 G HA3 -0.520 3.568 3.960 -0.037 -0.149 0.246 76 G C -0.603 174.236 174.900 -0.102 0.000 0.990 76 G CA 0.130 45.181 45.100 -0.082 0.000 0.627 76 G HN -0.144 7.923 8.290 -0.074 0.178 0.522 77 R N 0.406 120.860 120.500 -0.076 0.000 2.539 77 R HA 0.212 4.750 4.340 0.078 -0.151 0.275 77 R C -0.475 175.662 176.300 -0.272 0.000 1.077 77 R CA -0.874 55.214 56.100 -0.019 0.000 1.097 77 R CB 0.311 30.679 30.300 0.114 0.000 1.018 77 R HN -0.731 7.713 8.270 -0.048 -0.203 0.483 78 Y N 1.454 121.529 120.300 -0.375 0.000 2.334 78 Y HA 0.524 5.018 4.550 -0.474 -0.228 0.328 78 Y C 0.314 175.953 175.900 -0.434 0.000 1.130 78 Y CA -0.975 56.755 58.100 -0.617 0.000 1.163 78 Y CB 2.389 40.038 38.460 -1.352 0.000 1.207 78 Y HN 0.554 8.717 8.280 -0.195 0.000 0.471 79 T N -0.233 114.291 114.554 -0.051 0.000 2.888 79 T HA 0.983 5.533 4.350 -0.061 -0.237 0.284 79 T C -0.393 174.346 174.700 0.065 0.000 1.017 79 T CA -2.263 59.841 62.100 0.007 0.000 1.022 79 T CB 2.124 71.052 68.868 0.101 0.000 1.013 79 T HN 0.305 8.497 8.240 -0.079 0.000 0.465 80 T N 1.474 116.071 114.554 0.072 0.000 2.942 80 T HA 0.225 4.629 4.350 0.090 0.000 0.327 80 T C -2.460 172.281 174.700 0.068 0.000 1.360 80 T CA -0.843 61.324 62.100 0.112 0.000 1.055 80 T CB 2.135 71.127 68.868 0.206 0.000 1.261 80 T HN 0.110 8.358 8.240 0.015 0.000 0.485 81 D N 6.996 127.442 120.400 0.077 0.000 2.304 81 D HA 0.329 5.174 4.640 0.043 -0.179 0.250 81 D C -1.245 175.165 176.300 0.182 0.000 1.107 81 D CA 0.260 54.307 54.000 0.079 0.000 0.885 81 D CB 0.401 41.234 40.800 0.054 0.000 1.192 81 D HN 0.207 8.624 8.370 0.080 0.000 0.436 82 Y N 3.008 123.316 120.300 0.013 0.000 2.194 82 Y HA -0.092 4.475 4.550 0.028 0.000 0.314 82 Y C -2.203 173.696 175.900 -0.001 0.000 1.323 82 Y CA 0.209 58.321 58.100 0.020 0.000 1.357 82 Y CB 1.978 40.467 38.460 0.048 0.000 1.300 82 Y HN 0.031 8.361 8.280 0.083 0.000 0.396 83 S N 7.784 123.097 115.700 -0.645 0.000 3.550 83 S HA -0.313 3.947 4.470 -0.350 0.000 0.372 83 S C -0.324 174.183 174.600 -0.155 0.000 0.966 83 S CA 0.742 58.698 58.200 -0.407 0.000 1.229 83 S CB -0.741 62.186 63.200 -0.454 0.000 0.917 83 S HN 0.617 8.474 8.310 -0.755 0.000 0.496 84 G N -1.798 106.943 108.800 -0.099 0.000 2.466 84 G HA2 -0.410 3.534 3.960 -0.027 0.000 0.218 84 G HA3 -0.410 3.720 3.960 -0.021 -0.182 0.218 84 G C -2.220 172.671 174.900 -0.015 0.000 1.237 84 G CA -0.464 44.616 45.100 -0.034 0.000 0.954 84 G HN -0.227 7.996 8.290 -0.111 0.000 0.580 85 R N 2.867 123.364 120.500 -0.005 0.000 2.514 85 R HA 0.452 4.744 4.340 -0.079 0.000 0.301 85 R C -1.581 174.653 176.300 -0.110 0.000 0.962 85 R CA -2.307 53.748 56.100 -0.075 0.000 0.882 85 R CB 2.777 33.030 30.300 -0.079 0.000 1.143 85 R HN 0.004 8.285 8.270 0.018 0.000 0.452 86 N N 3.273 121.854 118.700 -0.199 0.000 2.238 86 N HA 0.856 5.850 4.740 0.033 -0.234 0.302 86 N C -1.650 173.709 175.510 -0.251 0.000 1.072 86 N CA -0.812 52.197 53.050 -0.068 0.000 0.792 86 N CB 4.695 43.251 38.487 0.115 0.000 1.425 86 N HN 0.267 8.521 8.380 -0.211 0.000 0.478 87 Y N -1.041 119.393 120.300 0.223 0.000 2.363 87 Y HA 0.578 5.412 4.550 0.172 -0.181 0.325 87 Y C -1.122 174.973 175.900 0.325 0.000 0.984 87 Y CA -1.746 56.481 58.100 0.213 0.000 1.248 87 Y CB 1.322 39.880 38.460 0.164 0.000 1.116 87 Y HN 0.196 8.690 8.280 0.357 0.000 0.470 88 F N 0.017 120.166 119.950 0.332 0.000 2.577 88 F HA 1.170 6.067 4.527 0.324 -0.176 0.318 88 F C -2.094 174.005 175.800 0.499 0.000 1.065 88 F CA -2.694 55.496 58.000 0.317 0.000 0.929 88 F CB 3.797 42.850 39.000 0.088 0.000 1.237 88 F HN 0.671 9.038 8.300 0.112 0.000 0.468 89 H N -3.044 116.357 119.070 0.553 0.000 2.960 89 H HA 0.447 5.299 4.556 0.493 0.000 0.323 89 H C -2.501 173.096 175.328 0.448 0.000 1.326 89 H CA -1.361 54.958 56.048 0.451 0.000 1.124 89 H CB 3.326 33.247 29.762 0.265 0.000 1.853 89 H HN 0.637 9.233 8.280 0.527 0.000 0.536 90 V N -0.085 119.987 119.914 0.265 0.000 2.406 90 V HA -0.034 4.108 4.120 -0.153 -0.113 0.272 90 V C -0.219 175.850 176.094 -0.042 0.000 1.043 90 V CA -0.071 62.221 62.300 -0.012 0.000 0.915 90 V CB 0.623 32.426 31.823 -0.033 0.000 0.988 90 V HN 0.516 8.923 8.190 0.362 0.000 0.466 91 L N 6.725 127.877 121.223 -0.119 0.000 2.298 91 L HA 0.148 4.483 4.340 -0.008 0.000 0.209 91 L C 0.024 176.863 176.870 -0.052 0.000 1.084 91 L CA 0.730 55.535 54.840 -0.058 0.000 0.816 91 L CB 0.765 42.783 42.059 -0.067 0.000 0.967 91 L HN 0.530 8.671 8.230 -0.148 0.000 0.460 92 K N -2.019 118.303 120.400 -0.130 0.000 2.542 92 K HA 0.185 4.399 4.320 -0.176 0.000 0.259 92 K C -2.924 173.510 176.600 -0.277 0.000 0.932 92 K CA -0.559 55.584 56.287 -0.239 0.000 0.820 92 K CB 3.715 35.923 32.500 -0.486 0.000 1.345 92 K HN -0.757 7.406 8.250 -0.145 0.000 0.432 93 K N 2.521 122.790 120.400 -0.218 0.000 2.523 93 K HA 0.895 5.260 4.320 -0.198 -0.164 0.257 93 K C -1.322 175.210 176.600 -0.113 0.000 0.932 93 K CA -1.316 54.869 56.287 -0.170 0.000 0.812 93 K CB 3.544 35.970 32.500 -0.124 0.000 1.326 93 K HN 0.042 8.182 8.250 -0.183 0.000 0.433 94 T N -0.213 114.304 114.554 -0.063 0.000 2.742 94 T HA 0.365 4.699 4.350 -0.027 0.000 0.282 94 T C 0.255 174.984 174.700 0.049 0.000 1.025 94 T CA -2.514 59.573 62.100 -0.021 0.000 1.020 94 T CB 2.118 70.963 68.868 -0.038 0.000 1.317 94 T HN 0.371 8.585 8.240 -0.044 0.000 0.538 95 D N -2.629 117.795 120.400 0.040 0.000 2.219 95 D HA -0.268 4.425 4.640 0.089 0.000 0.205 95 D C -0.103 176.240 176.300 0.071 0.000 0.970 95 D CA 2.547 56.584 54.000 0.061 0.000 0.851 95 D CB -0.096 40.717 40.800 0.021 0.000 0.943 95 D HN 0.309 8.691 8.370 0.019 0.000 0.488 96 D N -4.977 115.457 120.400 0.058 0.000 2.503 96 D HA 0.140 4.720 4.640 -0.100 0.000 0.218 96 D C -1.656 174.733 176.300 0.149 0.000 1.183 96 D CA -1.259 52.746 54.000 0.008 0.000 0.827 96 D CB 1.279 42.051 40.800 -0.047 0.000 1.034 96 D HN -0.676 7.701 8.370 0.052 0.024 0.510 97 I N -1.214 119.497 120.570 0.236 0.000 2.607 97 I HA 0.613 5.187 4.170 0.369 -0.183 0.290 97 I C -2.391 173.819 176.117 0.154 0.000 1.129 97 I CA -1.452 60.001 61.300 0.255 0.000 1.042 97 I CB 3.860 41.943 38.000 0.137 0.000 1.242 97 I HN -0.680 7.644 8.210 0.189 0.000 0.421 98 I N 4.912 125.544 120.570 0.103 0.000 2.466 98 I HA 0.428 4.628 4.170 -0.226 -0.165 0.289 98 I C -1.505 174.588 176.117 -0.040 0.000 1.026 98 I CA -1.563 59.615 61.300 -0.203 0.000 1.078 98 I CB 3.571 41.192 38.000 -0.632 0.000 1.249 98 I HN 0.505 8.832 8.210 0.196 0.000 0.429 99 F N 5.520 125.272 119.950 -0.330 0.000 2.390 99 F HA 0.412 4.961 4.527 -0.197 -0.140 0.361 99 F C -0.604 174.980 175.800 -0.361 0.000 1.124 99 F CA -3.812 54.029 58.000 -0.265 0.000 1.149 99 F CB -0.522 38.377 39.000 -0.168 0.000 1.160 99 F HN 0.136 8.396 8.300 -0.068 0.000 0.501 100 F N 2.951 122.880 119.950 -0.035 0.000 2.422 100 F HA 0.525 5.185 4.527 -0.054 -0.165 0.333 100 F C -0.747 174.976 175.800 -0.129 0.000 1.095 100 F CA -1.153 56.796 58.000 -0.085 0.000 1.038 100 F CB 3.042 41.963 39.000 -0.132 0.000 1.156 100 F HN 0.573 8.928 8.300 0.091 0.000 0.483 101 H N 4.098 123.115 119.070 -0.088 0.000 2.459 101 H HA 0.621 5.264 4.556 -0.176 -0.193 0.332 101 H C -1.791 173.561 175.328 0.040 0.000 1.094 101 H CA -1.935 53.999 56.048 -0.191 0.000 1.224 101 H CB 2.701 32.164 29.762 -0.499 0.000 1.449 101 H HN 0.318 8.616 8.280 0.029 0.000 0.484 102 N N 6.646 125.097 118.700 -0.416 0.000 2.258 102 N HA 0.461 5.444 4.740 0.086 -0.192 0.299 102 N C -2.213 173.136 175.510 -0.269 0.000 1.047 102 N CA -1.054 51.902 53.050 -0.157 0.000 0.814 102 N CB 4.146 42.577 38.487 -0.095 0.000 1.413 102 N HN 0.233 8.279 8.380 -0.556 0.000 0.478 103 V N 4.271 124.201 119.914 0.028 0.000 2.357 103 V HA 0.387 4.709 4.120 0.024 -0.187 0.284 103 V C -1.750 174.466 176.094 0.203 0.000 1.018 103 V CA -1.340 61.029 62.300 0.115 0.000 0.841 103 V CB 1.593 33.550 31.823 0.223 0.000 0.991 103 V HN 0.300 8.604 8.190 0.190 0.000 0.437 104 N N 7.692 126.460 118.700 0.114 0.000 2.408 104 N HA 0.528 5.538 4.740 0.121 -0.197 0.280 104 N C -1.642 173.934 175.510 0.111 0.000 1.002 104 N CA -1.439 51.673 53.050 0.104 0.000 0.907 104 N CB 3.292 41.808 38.487 0.047 0.000 1.161 104 N HN 0.331 8.751 8.380 0.066 0.000 0.488 105 V N 6.855 126.846 119.914 0.129 0.000 2.313 105 V HA 0.445 4.803 4.120 0.090 -0.184 0.278 105 V C -0.772 175.357 176.094 0.059 0.000 1.017 105 V CA -1.349 61.015 62.300 0.107 0.000 0.823 105 V CB 0.944 32.862 31.823 0.159 0.000 1.010 105 V HN 0.684 8.956 8.190 0.135 0.000 0.443 106 D N 6.631 127.051 120.400 0.034 0.000 2.398 106 D HA 0.136 4.949 4.640 -0.006 -0.176 0.247 106 D C 1.418 177.721 176.300 0.005 0.000 1.227 106 D CA -1.737 52.267 54.000 0.005 0.000 0.980 106 D CB 1.143 41.939 40.800 -0.006 0.000 1.106 106 D HN 0.030 8.421 8.370 0.035 0.000 0.493 107 E N -0.615 119.578 120.200 -0.012 0.000 2.267 107 E HA -0.315 4.033 4.350 -0.002 0.000 0.197 107 E C 0.542 177.143 176.600 0.002 0.000 0.998 107 E CA 2.728 59.124 56.400 -0.007 0.000 0.830 107 E CB -0.249 29.441 29.700 -0.018 0.000 0.751 107 E HN 0.591 8.935 8.360 -0.026 0.000 0.491 108 S N -2.969 112.733 115.700 0.003 0.000 2.575 108 S HA 0.003 4.476 4.470 0.006 0.000 0.215 108 S C 0.696 175.304 174.600 0.013 0.000 0.966 108 S CA -0.114 58.090 58.200 0.007 0.000 0.911 108 S CB 0.469 63.672 63.200 0.004 0.000 0.780 108 S HN -0.373 8.140 8.310 0.000 -0.203 0.514 109 G N 1.337 110.148 108.800 0.019 0.000 2.176 109 G HA2 -0.425 3.556 3.960 0.035 0.000 0.232 109 G HA3 -0.425 3.550 3.960 0.025 0.000 0.232 109 G C -1.317 173.601 174.900 0.030 0.000 0.986 109 G CA -0.213 44.904 45.100 0.028 0.000 0.643 109 G HN -0.233 7.960 8.290 0.019 0.109 0.522 110 K N 1.732 122.148 120.400 0.026 0.000 2.368 110 K HA -0.029 4.306 4.320 0.026 0.000 0.282 110 K C -1.218 175.404 176.600 0.037 0.000 1.035 110 K CA 0.308 56.611 56.287 0.026 0.000 0.973 110 K CB 0.976 33.487 32.500 0.018 0.000 0.957 110 K HN -0.582 7.876 8.250 0.021 -0.195 0.474 111 E N 6.287 126.511 120.200 0.041 0.000 2.175 111 E HA 0.659 5.248 4.350 0.065 -0.200 0.278 111 E C -0.673 175.955 176.600 0.047 0.000 0.969 111 E CA -1.217 55.216 56.400 0.054 0.000 0.796 111 E CB 2.179 31.913 29.700 0.058 0.000 1.104 111 E HN 0.262 8.644 8.360 0.037 0.000 0.395 112 T N 8.618 123.199 114.554 0.046 0.000 2.841 112 T HA 0.318 4.833 4.350 0.031 -0.146 0.285 112 T C -1.303 173.410 174.700 0.023 0.000 0.991 112 T CA -0.410 61.707 62.100 0.029 0.000 0.966 112 T CB 2.532 71.407 68.868 0.012 0.000 0.962 112 T HN 0.617 8.889 8.240 0.054 0.000 0.438 113 N N 6.711 125.428 118.700 0.028 0.000 2.438 113 N HA 0.470 5.322 4.740 -0.048 -0.141 0.282 113 N C -1.496 173.986 175.510 -0.046 0.000 1.037 113 N CA 0.237 53.293 53.050 0.010 0.000 0.942 113 N CB 2.131 40.705 38.487 0.146 0.000 1.136 113 N HN 0.142 8.974 8.380 0.042 -0.426 0.481 114 V N 2.699 122.508 119.914 -0.175 0.000 2.760 114 V HA 0.667 4.916 4.120 -0.100 -0.189 0.309 114 V C -1.423 174.558 176.094 -0.188 0.000 1.077 114 V CA -1.539 60.667 62.300 -0.156 0.000 0.910 114 V CB 3.902 35.626 31.823 -0.164 0.000 1.008 114 V HN 0.502 8.492 8.190 -0.333 0.000 0.424 115 I N 5.265 125.759 120.570 -0.126 0.000 2.389 115 I HA 0.653 4.954 4.170 -0.130 -0.209 0.288 115 I C -1.773 174.237 176.117 -0.178 0.000 0.999 115 I CA -1.534 59.681 61.300 -0.143 0.000 1.129 115 I CB 2.505 40.412 38.000 -0.153 0.000 1.288 115 I HN 0.431 8.577 8.210 -0.107 0.000 0.444 116 L N 7.893 129.014 121.223 -0.170 0.000 2.333 116 L HA 0.704 5.048 4.340 -0.224 -0.139 0.280 116 L C -2.228 174.532 176.870 -0.182 0.000 1.004 116 L CA -1.666 53.046 54.840 -0.214 0.000 0.820 116 L CB 3.826 45.702 42.059 -0.305 0.000 1.247 116 L HN 0.288 8.449 8.230 -0.116 0.000 0.416 117 V N 7.038 126.834 119.914 -0.197 0.000 2.333 117 V HA 0.450 4.712 4.120 -0.035 -0.163 0.274 117 V C -1.646 174.414 176.094 -0.055 0.000 1.028 117 V CA -1.245 60.999 62.300 -0.093 0.000 0.851 117 V CB 1.060 32.837 31.823 -0.076 0.000 1.000 117 V HN 0.600 8.680 8.190 -0.184 0.000 0.456 118 A N 7.792 130.610 122.820 -0.003 0.000 2.312 118 A HA 1.076 5.568 4.320 -0.026 -0.188 0.326 118 A C -1.372 176.447 177.584 0.393 0.000 1.172 118 A CA -2.314 49.760 52.037 0.063 0.000 0.821 118 A CB 3.251 22.233 19.000 -0.030 0.000 1.166 118 A HN 0.741 8.908 8.150 0.028 0.000 0.493 119 G N -0.631 108.464 108.800 0.492 0.000 2.660 119 G HA2 0.613 5.009 3.960 0.451 0.000 0.294 119 G HA3 0.613 4.719 3.960 0.243 0.000 0.294 119 G C -1.824 173.158 174.900 0.137 0.000 1.369 119 G CA -0.636 44.692 45.100 0.381 0.000 0.912 119 G HN 0.481 9.031 8.290 0.434 0.000 0.479 120 K N -0.683 119.626 120.400 -0.152 0.000 2.440 120 K HA 0.268 4.404 4.320 -0.306 0.000 0.206 120 K C -0.497 176.028 176.600 -0.125 0.000 1.025 120 K CA -0.373 55.733 56.287 -0.303 0.000 1.135 120 K CB 0.826 33.004 32.500 -0.537 0.000 0.856 120 K HN 0.128 8.317 8.250 -0.101 0.000 0.502 121 R N -2.182 118.300 120.500 -0.030 0.000 2.831 121 R HA 0.287 4.619 4.340 -0.012 0.000 0.266 121 R C -1.199 175.126 176.300 0.041 0.000 1.051 121 R CA -1.697 54.404 56.100 0.002 0.000 0.943 121 R CB 1.496 31.803 30.300 0.011 0.000 1.228 121 R HN -0.642 7.566 8.270 0.007 0.066 0.467 122 E N -1.796 118.430 120.200 0.044 0.000 2.385 122 E HA -0.154 4.226 4.350 0.050 0.000 0.194 122 E C -1.112 175.544 176.600 0.094 0.000 1.013 122 E CA 0.725 57.159 56.400 0.056 0.000 0.866 122 E CB 0.277 30.002 29.700 0.043 0.000 0.832 122 E HN 0.463 8.846 8.360 0.037 0.000 0.500 123 D N -3.435 117.029 120.400 0.106 0.000 2.601 123 D HA 0.124 4.877 4.640 0.189 0.000 0.230 123 D C -1.198 175.199 176.300 0.162 0.000 1.106 123 D CA -1.240 52.849 54.000 0.147 0.000 0.873 123 D CB 1.874 42.741 40.800 0.113 0.000 1.515 123 D HN -0.551 7.872 8.370 0.088 0.000 0.468 124 L N -0.476 120.877 121.223 0.217 0.000 2.418 124 L HA 0.168 4.736 4.340 0.155 -0.135 0.265 124 L C 0.217 177.145 176.870 0.097 0.000 1.143 124 L CA -0.569 54.369 54.840 0.164 0.000 0.809 124 L CB 0.964 43.119 42.059 0.160 0.000 1.124 124 L HN 0.100 8.508 8.230 0.296 0.000 0.456 125 N N 0.871 119.612 118.700 0.068 0.000 2.364 125 N HA 0.075 4.838 4.740 0.039 0.000 0.264 125 N C 0.071 175.594 175.510 0.022 0.000 1.263 125 N CA -0.832 52.241 53.050 0.039 0.000 0.959 125 N CB 0.967 39.471 38.487 0.029 0.000 1.204 125 N HN -0.140 8.579 8.380 0.071 -0.296 0.550 126 K N -0.824 119.582 120.400 0.010 0.000 2.057 126 K HA -0.333 3.980 4.320 -0.012 0.000 0.206 126 K C 1.564 178.162 176.600 -0.003 0.000 1.050 126 K CA 3.351 59.636 56.287 -0.003 0.000 0.935 126 K CB -0.346 32.152 32.500 -0.004 0.000 0.715 126 K HN 0.440 8.697 8.250 0.011 0.000 0.439 127 A N -1.455 121.368 122.820 0.004 0.000 1.908 127 A HA -0.261 4.060 4.320 0.002 0.000 0.218 127 A C 2.561 180.157 177.584 0.020 0.000 1.181 127 A CA 2.888 54.928 52.037 0.006 0.000 0.627 127 A CB -1.078 17.923 19.000 0.001 0.000 0.818 127 A HN -0.224 7.986 8.150 0.005 -0.057 0.445 128 Q N -1.818 118.003 119.800 0.036 0.000 2.167 128 Q HA -0.322 4.075 4.340 0.094 0.000 0.202 128 Q C 2.882 178.949 176.000 0.111 0.000 0.970 128 Q CA 2.865 58.727 55.803 0.098 0.000 0.855 128 Q CB 0.038 28.849 28.738 0.121 0.000 0.911 128 Q HN -0.104 8.491 8.270 0.031 -0.306 0.438 129 K N -0.065 120.337 120.400 0.002 0.000 2.057 129 K HA -0.367 3.838 4.320 -0.191 0.000 0.207 129 K C 2.719 179.277 176.600 -0.071 0.000 1.049 129 K CA 3.514 59.737 56.287 -0.107 0.000 0.931 129 K CB -0.313 32.103 32.500 -0.140 0.000 0.714 129 K HN -0.391 7.857 8.250 -0.002 0.000 0.440 130 Q N -2.005 117.780 119.800 -0.024 0.000 2.123 130 Q HA -0.235 4.087 4.340 -0.029 0.000 0.199 130 Q C 2.235 178.246 176.000 0.019 0.000 0.966 130 Q CA 2.723 58.518 55.803 -0.013 0.000 0.845 130 Q CB -0.361 28.374 28.738 -0.006 0.000 0.907 130 Q HN -0.474 7.788 8.270 -0.014 0.000 0.439 131 E N 1.000 121.235 120.200 0.059 0.000 2.058 131 E HA -0.409 3.992 4.350 0.084 0.000 0.194 131 E C 2.175 178.877 176.600 0.170 0.000 0.997 131 E CA 3.353 59.823 56.400 0.117 0.000 0.801 131 E CB -0.176 29.607 29.700 0.139 0.000 0.746 131 E HN -0.325 8.070 8.360 0.058 0.000 0.450 132 L N -0.941 120.369 121.223 0.146 0.000 2.012 132 L HA -0.363 3.945 4.340 -0.053 0.000 0.210 132 L C 1.857 178.687 176.870 -0.067 0.000 1.073 132 L CA 3.216 58.019 54.840 -0.063 0.000 0.748 132 L CB -0.243 41.617 42.059 -0.332 0.000 0.891 132 L HN -0.235 8.080 8.230 0.141 0.000 0.431 133 R N -1.915 118.548 120.500 -0.062 0.000 2.081 133 R HA -0.306 4.212 4.340 -0.058 -0.213 0.235 133 R C 2.801 179.103 176.300 0.003 0.000 1.131 133 R CA 3.318 59.392 56.100 -0.043 0.000 0.960 133 R CB -0.401 29.869 30.300 -0.050 0.000 0.856 133 R HN -0.407 7.823 8.270 -0.066 0.000 0.436 134 K N -0.481 119.935 120.400 0.026 0.000 2.097 134 K HA -0.170 4.168 4.320 0.029 0.000 0.205 134 K C 2.469 179.116 176.600 0.079 0.000 1.050 134 K CA 1.950 58.263 56.287 0.043 0.000 0.938 134 K CB -0.396 32.130 32.500 0.042 0.000 0.718 134 K HN -0.443 7.824 8.250 0.028 0.000 0.442 135 L N -1.220 120.074 121.223 0.117 0.000 2.056 135 L HA -0.348 4.143 4.340 0.253 0.000 0.207 135 L C 1.902 178.915 176.870 0.239 0.000 1.078 135 L CA 3.038 58.003 54.840 0.208 0.000 0.749 135 L CB -0.398 41.782 42.059 0.202 0.000 0.901 135 L HN -0.120 8.175 8.230 0.108 0.000 0.433 136 A N -1.273 121.616 122.820 0.114 0.000 1.883 136 A HA -0.474 3.929 4.320 0.139 0.000 0.217 136 A C 1.887 179.537 177.584 0.111 0.000 1.186 136 A CA 3.291 55.390 52.037 0.102 0.000 0.624 136 A CB -0.961 18.049 19.000 0.018 0.000 0.822 136 A HN -0.038 8.148 8.150 0.060 0.000 0.444 137 E N -1.374 118.867 120.200 0.068 0.000 2.058 137 E HA -0.395 3.976 4.350 0.034 0.000 0.194 137 E C 3.344 179.960 176.600 0.026 0.000 0.997 137 E CA 3.116 59.540 56.400 0.039 0.000 0.801 137 E CB -0.155 29.556 29.700 0.019 0.000 0.746 137 E HN -0.508 7.886 8.360 0.056 0.000 0.450 138 E N -0.500 119.717 120.200 0.029 0.000 2.153 138 E HA -0.260 4.030 4.350 -0.099 0.000 0.194 138 E C 1.841 178.314 176.600 -0.212 0.000 0.988 138 E CA 2.533 58.881 56.400 -0.087 0.000 0.811 138 E CB 0.088 29.729 29.700 -0.098 0.000 0.746 138 E HN -0.506 7.894 8.360 0.067 0.000 0.466 139 Y N -4.126 116.182 120.300 0.014 0.000 2.493 139 Y HA 0.022 4.580 4.550 0.012 0.000 0.275 139 Y C -0.837 175.094 175.900 0.051 0.000 1.183 139 Y CA -0.468 57.651 58.100 0.031 0.000 1.258 139 Y CB -0.400 38.091 38.460 0.052 0.000 1.108 139 Y HN -0.462 7.838 8.280 0.231 0.119 0.521 140 N N -1.298 117.454 118.700 0.086 0.000 2.735 140 N HA -0.426 4.340 4.740 0.042 0.000 0.248 140 N C -1.342 174.219 175.510 0.085 0.000 1.083 140 N CA 1.507 54.596 53.050 0.066 0.000 0.703 140 N CB -1.540 36.976 38.487 0.048 0.000 1.005 140 N HN -0.519 7.721 8.380 0.050 0.171 0.550 141 I N -0.548 120.079 120.570 0.095 0.000 2.389 141 I HA 0.304 4.513 4.170 0.065 0.000 0.288 141 I C -2.524 173.618 176.117 0.041 0.000 0.999 141 I CA -3.043 58.301 61.300 0.073 0.000 1.129 141 I CB 1.612 39.664 38.000 0.086 0.000 1.288 141 I HN -0.179 8.093 8.210 0.104 0.000 0.444 142 P HA 0.079 4.508 4.420 0.014 0.000 0.271 142 P C -0.165 177.137 177.300 0.004 0.000 1.226 142 P CA -0.495 62.613 63.100 0.014 0.000 0.765 142 P CB 0.380 32.088 31.700 0.013 0.000 0.835 143 N N 3.724 122.423 118.700 -0.003 0.000 2.453 143 N HA -0.331 4.394 4.740 -0.025 0.000 0.183 143 N C 1.163 176.665 175.510 -0.013 0.000 1.041 143 N CA 2.659 55.699 53.050 -0.017 0.000 0.900 143 N CB 0.168 38.640 38.487 -0.026 0.000 0.961 143 N HN 0.511 8.891 8.380 -0.001 0.000 0.443 144 E N -1.880 118.318 120.200 -0.004 0.000 2.482 144 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 144 E C 0.177 176.780 176.600 0.006 0.000 1.047 144 E CA 1.703 58.103 56.400 0.001 0.000 0.869 144 E CB -1.261 28.442 29.700 0.004 0.000 0.836 144 E HN 0.268 8.592 8.360 -0.001 0.035 0.520 145 N N -0.243 118.459 118.700 0.004 0.000 2.383 145 N HA 0.093 4.839 4.740 0.009 0.000 0.192 145 N C -0.608 174.907 175.510 0.008 0.000 1.141 145 N CA -0.334 52.719 53.050 0.006 0.000 0.851 145 N CB -0.054 38.435 38.487 0.003 0.000 0.976 145 N HN -0.571 7.771 8.380 0.001 0.039 0.465 146 T N 3.917 118.477 114.554 0.011 0.000 2.888 146 T HA -0.201 4.282 4.350 0.017 -0.123 0.301 146 T C -0.359 174.384 174.700 0.073 0.000 1.001 146 T CA 2.408 64.526 62.100 0.030 0.000 1.147 146 T CB 0.283 69.161 68.868 0.017 0.000 0.931 146 T HN -0.658 7.518 8.240 0.005 0.067 0.541 147 Q N 6.614 126.464 119.800 0.082 0.000 2.322 147 Q HA 0.291 4.678 4.340 0.079 0.000 0.265 147 Q C -1.600 174.470 176.000 0.116 0.000 0.985 147 Q CA -1.937 53.909 55.803 0.072 0.000 0.849 147 Q CB 2.538 31.267 28.738 -0.014 0.000 1.274 147 Q HN 0.321 8.631 8.270 0.066 0.000 0.449 148 H N 6.208 125.254 119.070 -0.039 0.000 2.652 148 H HA 0.155 4.488 4.556 -0.607 -0.141 0.298 148 H C -0.339 174.852 175.328 -0.229 0.000 1.076 148 H CA -0.629 55.250 56.048 -0.282 0.000 1.360 148 H CB 0.874 30.538 29.762 -0.164 0.000 1.421 148 H HN 0.457 8.860 8.280 0.205 0.000 0.464 149 L N 6.209 127.202 121.223 -0.382 0.000 2.477 149 L HA 0.073 4.301 4.340 -0.187 0.000 0.220 149 L C 1.278 177.997 176.870 -0.253 0.000 1.106 149 L CA 0.186 54.853 54.840 -0.289 0.000 0.851 149 L CB 0.516 42.330 42.059 -0.407 0.000 0.994 149 L HN 0.093 8.075 8.230 -0.413 0.000 0.462 150 V N 1.566 121.145 119.914 -0.558 0.000 2.324 150 V HA -0.349 3.669 4.120 -0.172 0.000 0.250 150 V C -0.190 175.761 176.094 -0.238 0.000 1.060 150 V CA 6.275 68.358 62.300 -0.361 0.000 1.042 150 V CB -2.240 29.354 31.823 -0.382 0.000 0.650 150 V HN -0.319 7.341 8.190 -0.882 0.000 0.450 151 P HA -0.039 4.319 4.420 -0.104 0.000 0.226 151 P C 0.034 177.296 177.300 -0.063 0.000 1.153 151 P CA 1.763 64.782 63.100 -0.136 0.000 0.777 151 P CB -0.269 31.363 31.700 -0.113 0.000 0.794 152 T N -6.855 107.684 114.554 -0.025 0.000 3.134 152 T HA 0.036 4.365 4.350 -0.035 0.000 0.260 152 T C -0.927 173.733 174.700 -0.066 0.000 1.027 152 T CA -1.332 60.768 62.100 -0.000 0.000 0.913 152 T CB 0.388 69.300 68.868 0.074 0.000 1.046 152 T HN -0.572 7.626 8.240 -0.021 0.030 0.553 153 D N 2.646 123.047 120.400 0.001 0.000 2.422 153 D HA 0.053 4.531 4.640 -0.270 0.000 0.227 153 D C -0.073 176.169 176.300 -0.097 0.000 1.190 153 D CA -0.259 53.713 54.000 -0.047 0.000 0.905 153 D CB -0.089 40.798 40.800 0.144 0.000 1.034 153 D HN -0.625 7.653 8.370 0.019 0.103 0.507 154 T N -0.099 114.344 114.554 -0.184 0.000 3.040 154 T HA 0.287 4.590 4.350 -0.077 0.000 0.266 154 T C 0.971 175.609 174.700 -0.103 0.000 1.005 154 T CA -0.525 61.504 62.100 -0.117 0.000 0.906 154 T CB 0.655 69.454 68.868 -0.116 0.000 1.082 154 T HN -0.380 7.679 8.240 -0.301 0.000 0.531 155 c N 0.639 119.168 118.600 -0.119 0.000 2.697 155 c HA 0.257 4.783 4.570 -0.073 0.000 0.267 155 c C 0.107 174.186 174.090 -0.019 0.000 1.278 155 c CA 0.108 56.393 56.329 -0.073 0.000 1.708 155 c CB -1.606 40.854 42.510 -0.083 0.000 1.860 155 c HN -0.165 8.093 8.230 -0.156 -0.122 0.589 156 N N -0.940 117.760 118.700 0.001 0.000 2.250 156 N HA 0.132 4.891 4.740 0.031 0.000 0.190 156 N C -0.769 174.749 175.510 0.012 0.000 1.116 156 N CA 0.229 53.295 53.050 0.027 0.000 0.881 156 N CB 0.557 39.081 38.487 0.062 0.000 1.006 156 N HN 0.397 8.725 8.380 -0.007 0.048 0.491 157 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 157 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 157 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 157 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 157 Q HN 0.000 8.263 8.270 -0.011 0.000 0.481