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 1crq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.452 4.480 -0.047 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 T N 5.009 119.466 114.554 -0.162 0.000 2.824 2 T HA 0.233 4.431 4.350 -0.253 0.000 0.277 2 T C -1.567 172.832 174.700 -0.501 0.000 0.975 2 T CA -0.896 61.002 62.100 -0.337 0.000 0.966 2 T CB 0.863 69.485 68.868 -0.411 0.000 1.054 2 T HN 0.516 8.687 8.240 -0.116 0.000 0.533 3 E N 0.088 119.876 120.200 -0.687 0.000 2.265 3 E HA 0.498 4.837 4.350 -0.403 -0.231 0.262 3 E C -1.112 175.119 176.600 -0.614 0.000 0.889 3 E CA -0.977 55.117 56.400 -0.510 0.000 0.789 3 E CB 2.496 32.053 29.700 -0.237 0.000 1.221 3 E HN -0.038 7.903 8.360 -0.699 0.000 0.414 4 Y N 3.715 123.998 120.300 -0.028 0.000 2.524 4 Y HA 0.183 4.709 4.550 -0.039 0.000 0.344 4 Y C -1.539 174.327 175.900 -0.056 0.000 1.012 4 Y CA -1.526 56.547 58.100 -0.045 0.000 1.068 4 Y CB 3.309 41.734 38.460 -0.058 0.000 1.249 4 Y HN 0.185 8.326 8.280 -0.231 0.000 0.468 5 K N 0.814 121.273 120.400 0.097 0.000 2.265 5 K HA 0.378 4.866 4.320 0.015 -0.158 0.267 5 K C -1.128 175.415 176.600 -0.095 0.000 0.994 5 K CA -1.113 55.178 56.287 0.006 0.000 0.860 5 K CB 1.769 34.286 32.500 0.028 0.000 1.099 5 K HN -0.001 8.524 8.250 0.120 -0.203 0.448 6 L N 4.933 126.077 121.223 -0.133 0.000 2.423 6 L HA 0.115 4.308 4.340 -0.245 0.000 0.249 6 L C -0.869 175.865 176.870 -0.227 0.000 1.276 6 L CA -0.932 53.771 54.840 -0.227 0.000 1.199 6 L CB -0.993 40.870 42.059 -0.327 0.000 1.407 6 L HN -0.185 7.988 8.230 -0.094 0.000 0.410 7 V N 4.781 124.507 119.914 -0.312 0.000 2.459 7 V HA -0.285 3.681 4.120 -0.256 0.000 0.255 7 V C -0.841 175.175 176.094 -0.129 0.000 1.015 7 V CA 0.567 62.666 62.300 -0.336 0.000 1.163 7 V CB -1.734 29.596 31.823 -0.822 0.000 1.109 7 V HN 0.041 7.962 8.190 -0.366 0.050 0.473 8 V N 9.259 129.146 119.914 -0.045 0.000 2.732 8 V HA -0.061 4.115 4.120 0.093 0.000 0.297 8 V C -0.643 175.543 176.094 0.154 0.000 1.060 8 V CA -0.061 62.281 62.300 0.070 0.000 1.038 8 V CB 0.928 32.788 31.823 0.063 0.000 1.003 8 V HN -0.308 7.825 8.190 -0.095 0.000 0.481 9 V N -1.229 118.818 119.914 0.222 0.000 2.789 9 V HA 0.387 4.660 4.120 0.255 0.000 0.300 9 V C -2.030 174.255 176.094 0.319 0.000 1.184 9 V CA -1.458 61.017 62.300 0.292 0.000 0.930 9 V CB 1.860 33.879 31.823 0.327 0.000 1.041 9 V HN -0.106 8.213 8.190 0.215 0.000 0.430 10 G N 2.989 111.977 108.800 0.314 0.000 2.490 10 G HA2 0.241 4.209 3.960 0.014 0.000 0.308 10 G HA3 0.241 4.357 3.960 0.139 -0.072 0.308 10 G C -2.108 172.823 174.900 0.051 0.000 1.286 10 G CA 0.320 45.496 45.100 0.127 0.000 0.825 10 G HN -0.003 8.505 8.290 0.363 0.000 0.479 11 A N -0.240 122.576 122.820 -0.007 0.000 2.386 11 A HA 0.242 4.654 4.320 -0.034 -0.113 0.248 11 A C 0.527 178.152 177.584 0.068 0.000 1.082 11 A CA -0.488 51.552 52.037 0.005 0.000 0.789 11 A CB 0.967 19.979 19.000 0.019 0.000 1.025 11 A HN 0.135 8.298 8.150 0.022 0.000 0.490 12 G N -0.978 107.866 108.800 0.074 0.000 2.605 12 G HA2 -0.165 3.848 3.960 0.087 0.000 0.301 12 G HA3 -0.165 3.840 3.960 0.075 0.000 0.301 12 G C -0.077 174.860 174.900 0.061 0.000 0.881 12 G CA 0.419 45.565 45.100 0.076 0.000 1.553 12 G HN 0.644 8.975 8.290 0.068 0.000 0.483 13 G N 5.246 114.083 108.800 0.061 0.000 2.738 13 G HA2 -0.198 3.788 3.960 0.044 0.000 0.195 13 G HA3 -0.198 3.790 3.960 0.046 0.000 0.195 13 G C 0.497 175.428 174.900 0.051 0.000 1.001 13 G CA 0.236 45.366 45.100 0.050 0.000 0.759 13 G HN -0.210 8.122 8.290 0.070 0.000 0.494 14 V N -1.030 118.920 119.914 0.059 0.000 2.469 14 V HA -0.252 3.892 4.120 0.040 0.000 0.251 14 V C 0.401 176.525 176.094 0.050 0.000 1.064 14 V CA 1.843 64.174 62.300 0.052 0.000 1.066 14 V CB -0.248 31.616 31.823 0.068 0.000 0.667 14 V HN -0.693 7.537 8.190 0.066 0.000 0.461 15 G N -2.114 106.722 108.800 0.060 0.000 2.189 15 G HA2 -0.260 3.726 3.960 0.044 0.000 0.113 15 G HA3 -0.260 3.918 3.960 0.068 -0.177 0.113 15 G C 0.384 175.325 174.900 0.069 0.000 1.038 15 G CA -0.170 44.965 45.100 0.059 0.000 0.704 15 G HN 0.013 8.318 8.290 0.065 0.024 0.490 16 K N 0.594 121.045 120.400 0.085 0.000 2.001 16 K HA -0.359 4.034 4.320 0.123 0.000 0.208 16 K C 1.395 178.054 176.600 0.098 0.000 1.048 16 K CA 3.475 59.828 56.287 0.110 0.000 0.932 16 K CB -0.307 32.268 32.500 0.125 0.000 0.715 16 K HN 0.178 8.479 8.250 0.085 0.000 0.437 17 S N 0.506 116.257 115.700 0.084 0.000 2.343 17 S HA -0.227 4.472 4.470 0.067 -0.189 0.219 17 S C 1.724 176.273 174.600 -0.085 0.000 1.033 17 S CA 3.716 61.941 58.200 0.041 0.000 1.014 17 S CB -0.187 63.091 63.200 0.131 0.000 0.915 17 S HN -0.070 8.296 8.310 0.093 0.000 0.435 18 A N 1.053 123.819 122.820 -0.089 0.000 2.042 18 A HA -0.254 3.911 4.320 -0.259 0.000 0.222 18 A C 2.526 180.073 177.584 -0.062 0.000 1.167 18 A CA 2.849 54.799 52.037 -0.146 0.000 0.649 18 A CB -0.795 18.123 19.000 -0.136 0.000 0.809 18 A HN 0.256 8.380 8.150 -0.044 0.000 0.457 19 L N -3.546 117.675 121.223 -0.003 0.000 2.068 19 L HA -0.213 4.127 4.340 -0.001 0.000 0.204 19 L C 2.022 178.881 176.870 -0.019 0.000 1.076 19 L CA 2.711 57.560 54.840 0.015 0.000 0.753 19 L CB -0.293 41.821 42.059 0.092 0.000 0.910 19 L HN -0.515 7.589 8.230 0.018 0.136 0.439 20 T N 1.900 116.471 114.554 0.029 0.000 2.614 20 T HA -0.373 4.083 4.350 0.177 0.000 0.263 20 T C 1.972 176.602 174.700 -0.117 0.000 1.055 20 T CA 4.643 66.770 62.100 0.046 0.000 1.162 20 T CB -0.582 68.337 68.868 0.085 0.000 0.863 20 T HN -0.757 7.434 8.240 0.045 0.076 0.414 21 I N -0.076 120.328 120.570 -0.277 0.000 2.300 21 I HA -0.551 3.402 4.170 -0.362 0.000 0.252 21 I C 1.418 177.463 176.117 -0.121 0.000 1.119 21 I CA 4.332 65.441 61.300 -0.318 0.000 1.384 21 I CB -0.860 36.842 38.000 -0.497 0.000 1.062 21 I HN -0.395 7.616 8.210 -0.331 0.000 0.426 22 Q N 0.424 120.176 119.800 -0.081 0.000 2.002 22 Q HA -0.367 4.023 4.340 0.084 0.000 0.204 22 Q C 2.471 178.422 176.000 -0.081 0.000 0.988 22 Q CA 3.257 59.048 55.803 -0.019 0.000 0.843 22 Q CB -0.188 28.535 28.738 -0.025 0.000 0.908 22 Q HN -0.657 7.441 8.270 -0.111 0.105 0.420 23 L N -2.596 118.538 121.223 -0.149 0.000 2.349 23 L HA -0.201 4.044 4.340 -0.157 0.000 0.220 23 L C 0.933 177.746 176.870 -0.095 0.000 1.130 23 L CA 2.945 57.685 54.840 -0.168 0.000 0.791 23 L CB 0.215 42.090 42.059 -0.307 0.000 0.918 23 L HN -0.693 7.431 8.230 -0.176 0.000 0.444 24 I N -3.255 117.258 120.570 -0.094 0.000 4.169 24 I HA -0.145 3.994 4.170 -0.051 0.000 0.230 24 I C 1.418 177.453 176.117 -0.137 0.000 1.009 24 I CA 1.855 63.104 61.300 -0.086 0.000 1.554 24 I CB 0.493 38.442 38.000 -0.085 0.000 1.437 24 I HN -1.049 6.916 8.210 -0.109 0.179 0.458 25 Q N -1.684 117.984 119.800 -0.221 0.000 2.291 25 Q HA -0.288 3.871 4.340 -0.301 0.000 0.206 25 Q C 0.316 176.066 176.000 -0.416 0.000 0.976 25 Q CA 1.477 57.033 55.803 -0.412 0.000 0.875 25 Q CB 0.480 28.747 28.738 -0.784 0.000 0.927 25 Q HN -0.300 7.846 8.270 -0.207 0.000 0.450 26 N N -2.074 116.497 118.700 -0.216 0.000 2.590 26 N HA -0.390 4.500 4.740 -0.019 -0.162 0.273 26 N C -2.196 173.333 175.510 0.032 0.000 1.210 26 N CA 1.190 54.194 53.050 -0.076 0.000 0.676 26 N CB -1.508 36.928 38.487 -0.085 0.000 0.881 26 N HN -0.535 7.649 8.380 -0.147 0.108 0.550 27 H N -3.788 115.262 119.070 -0.033 0.000 3.093 27 H HA 0.027 4.603 4.556 0.032 0.000 0.312 27 H C -2.108 173.250 175.328 0.050 0.000 1.213 27 H CA -2.042 54.010 56.048 0.008 0.000 1.366 27 H CB 2.333 32.085 29.762 -0.017 0.000 1.998 27 H HN -0.491 7.993 8.280 0.340 0.000 0.522 28 F N 4.033 123.944 119.950 -0.064 0.000 2.471 28 F HA 0.032 4.480 4.527 -0.131 0.000 0.365 28 F C -1.079 174.571 175.800 -0.250 0.000 1.095 28 F CA -0.423 57.493 58.000 -0.140 0.000 1.174 28 F CB 0.075 39.027 39.000 -0.079 0.000 1.105 28 F HN 0.039 8.495 8.300 0.260 0.000 0.535 29 V N 4.022 123.424 119.914 -0.855 0.000 2.398 29 V HA 0.228 4.012 4.120 -0.560 0.000 0.286 29 V C -0.776 174.849 176.094 -0.782 0.000 1.026 29 V CA -1.289 60.586 62.300 -0.708 0.000 0.868 29 V CB 1.509 32.997 31.823 -0.558 0.000 0.982 29 V HN 0.084 7.803 8.190 -0.786 0.000 0.443 30 D N 5.187 125.282 120.400 -0.509 0.000 2.354 30 D HA 0.022 4.374 4.640 -0.480 0.000 0.209 30 D C -0.371 175.817 176.300 -0.186 0.000 1.015 30 D CA 1.446 55.232 54.000 -0.357 0.000 0.867 30 D CB 0.882 41.573 40.800 -0.182 0.000 0.933 30 D HN 0.462 8.611 8.370 -0.369 0.000 0.520 31 E N -2.646 117.468 120.200 -0.142 0.000 2.646 31 E HA 0.120 4.442 4.350 -0.045 0.000 0.336 31 E C -1.783 174.821 176.600 0.007 0.000 1.027 31 E CA -0.172 56.194 56.400 -0.056 0.000 0.765 31 E CB -0.253 29.418 29.700 -0.047 0.000 1.545 31 E HN -0.228 7.981 8.360 -0.176 0.046 0.382 32 Y N 3.921 124.149 120.300 -0.121 0.000 2.882 32 Y HA 0.081 4.572 4.550 -0.098 0.000 0.361 32 Y C -1.021 174.856 175.900 -0.038 0.000 1.058 32 Y CA -0.507 57.536 58.100 -0.094 0.000 1.575 32 Y CB -0.381 38.010 38.460 -0.116 0.000 1.383 32 Y HN -0.201 8.132 8.280 0.089 0.000 0.515 33 D N -0.362 119.946 120.400 -0.154 0.000 3.845 33 D HA -0.181 4.400 4.640 -0.099 0.000 0.227 33 D C -1.301 174.927 176.300 -0.120 0.000 1.092 33 D CA 0.607 54.507 54.000 -0.167 0.000 1.148 33 D CB -0.240 40.406 40.800 -0.256 0.000 0.803 33 D HN -0.101 8.125 8.370 -0.077 0.098 0.395 34 P HA -0.137 4.303 4.420 0.034 0.000 0.225 34 P C -0.325 176.973 177.300 -0.003 0.000 1.148 34 P CA 1.106 64.209 63.100 0.004 0.000 0.779 34 P CB 0.316 32.026 31.700 0.017 0.000 0.780 35 T N -4.744 109.794 114.554 -0.027 0.000 3.341 35 T HA 0.022 4.371 4.350 -0.002 0.000 0.234 35 T C -1.107 173.575 174.700 -0.030 0.000 0.890 35 T CA -1.059 61.030 62.100 -0.019 0.000 0.952 35 T CB -1.671 67.185 68.868 -0.019 0.000 1.146 35 T HN -0.080 8.079 8.240 -0.044 0.055 0.591 36 I N 0.945 121.500 120.570 -0.026 0.000 2.571 36 I HA 0.056 4.213 4.170 -0.021 0.000 0.289 36 I C -1.629 174.504 176.117 0.028 0.000 1.115 36 I CA -0.176 61.110 61.300 -0.022 0.000 1.045 36 I CB 3.226 41.171 38.000 -0.092 0.000 1.238 36 I HN -0.720 7.396 8.210 -0.009 0.089 0.424 37 E N 5.898 126.105 120.200 0.012 0.000 2.182 37 E HA 0.190 4.549 4.350 0.014 0.000 0.258 37 E C -1.805 174.756 176.600 -0.065 0.000 0.879 37 E CA -0.531 55.865 56.400 -0.007 0.000 0.754 37 E CB 1.455 31.151 29.700 -0.008 0.000 1.162 37 E HN 0.168 8.529 8.360 0.001 0.000 0.419 38 D N 4.224 124.514 120.400 -0.184 0.000 2.599 38 D HA 0.303 4.827 4.640 -0.193 0.000 0.252 38 D C -1.495 174.404 176.300 -0.669 0.000 1.232 38 D CA -0.785 53.014 54.000 -0.336 0.000 0.819 38 D CB 4.066 44.703 40.800 -0.271 0.000 1.401 38 D HN 0.116 8.376 8.370 -0.183 0.000 0.429 39 S N 0.260 115.667 115.700 -0.490 0.000 2.452 39 S HA 0.059 4.251 4.470 -0.463 0.000 0.284 39 S C -0.871 173.458 174.600 -0.452 0.000 1.171 39 S CA -0.136 57.807 58.200 -0.428 0.000 1.064 39 S CB 0.783 63.898 63.200 -0.142 0.000 0.967 39 S HN 0.000 8.131 8.310 -0.299 0.000 0.484 40 Y N 5.491 125.810 120.300 0.030 0.000 2.335 40 Y HA 0.143 4.724 4.550 0.051 0.000 0.339 40 Y C -1.296 174.631 175.900 0.045 0.000 0.987 40 Y CA -0.928 57.200 58.100 0.047 0.000 1.140 40 Y CB 1.166 39.659 38.460 0.055 0.000 1.173 40 Y HN -0.169 7.954 8.280 -0.261 0.000 0.486 41 R N 1.957 122.563 120.500 0.177 0.000 2.700 41 R HA 0.412 4.967 4.340 0.109 -0.150 0.253 41 R C -0.182 176.190 176.300 0.120 0.000 1.091 41 R CA -1.648 54.523 56.100 0.117 0.000 1.104 41 R CB 2.526 32.870 30.300 0.073 0.000 1.202 41 R HN 0.159 8.537 8.270 0.180 0.000 0.532 42 K N -0.855 119.604 120.400 0.099 0.000 2.587 42 K HA 0.072 4.434 4.320 0.070 0.000 0.256 42 K C -2.277 174.364 176.600 0.068 0.000 0.974 42 K CA -0.304 56.036 56.287 0.088 0.000 0.855 42 K CB 3.155 35.730 32.500 0.125 0.000 1.292 42 K HN 0.031 8.332 8.250 0.085 0.000 0.444 43 Q N 7.248 127.075 119.800 0.045 0.000 2.360 43 Q HA 0.081 4.438 4.340 0.029 0.000 0.254 43 Q C -1.226 174.792 176.000 0.031 0.000 0.975 43 Q CA -0.832 54.989 55.803 0.031 0.000 0.912 43 Q CB 0.415 29.164 28.738 0.018 0.000 1.212 43 Q HN 0.344 8.638 8.270 0.040 0.000 0.452 44 V N 0.346 120.279 119.914 0.033 0.000 3.105 44 V HA 0.387 4.525 4.120 0.030 0.000 0.311 44 V C -2.304 173.797 176.094 0.012 0.000 1.287 44 V CA -3.333 58.985 62.300 0.030 0.000 1.066 44 V CB 3.294 35.145 31.823 0.047 0.000 1.105 44 V HN 0.140 8.350 8.190 0.034 0.000 0.462 45 V N -0.050 119.870 119.914 0.011 0.000 2.409 45 V HA 0.150 4.266 4.120 -0.006 0.000 0.291 45 V C 0.151 176.218 176.094 -0.045 0.000 1.020 45 V CA -1.320 60.979 62.300 -0.001 0.000 0.848 45 V CB 0.700 32.538 31.823 0.024 0.000 0.990 45 V HN 0.054 8.263 8.190 0.032 0.000 0.430 46 I N 7.444 127.952 120.570 -0.103 0.000 2.185 46 I HA -0.177 3.651 4.170 -0.570 0.000 0.235 46 I C 0.539 176.647 176.117 -0.016 0.000 1.069 46 I CA 1.731 62.892 61.300 -0.233 0.000 1.354 46 I CB 0.221 38.100 38.000 -0.202 0.000 1.093 46 I HN 0.050 8.223 8.210 -0.062 0.000 0.411 47 D N -2.620 117.789 120.400 0.016 0.000 2.846 47 D HA 0.172 4.863 4.640 0.086 0.000 0.279 47 D C -0.353 175.972 176.300 0.040 0.000 1.222 47 D CA -0.113 53.922 54.000 0.058 0.000 0.769 47 D CB 1.728 42.568 40.800 0.066 0.000 1.299 47 D HN -0.110 8.259 8.370 -0.003 0.000 0.537 48 G N -1.320 107.502 108.800 0.036 0.000 2.149 48 G HA2 -0.246 3.731 3.960 0.028 0.000 0.235 48 G HA3 -0.246 3.731 3.960 0.029 0.000 0.235 48 G C -1.415 173.499 174.900 0.023 0.000 1.018 48 G CA 0.135 45.252 45.100 0.029 0.000 0.728 48 G HN 0.062 8.376 8.290 0.040 0.000 0.508 49 E N -0.931 119.281 120.200 0.020 0.000 2.551 49 E HA 0.076 4.437 4.350 0.017 0.000 0.321 49 E C -1.650 174.959 176.600 0.015 0.000 0.975 49 E CA -2.156 54.256 56.400 0.020 0.000 0.784 49 E CB 1.021 30.738 29.700 0.029 0.000 1.493 49 E HN -0.321 8.050 8.360 0.019 0.000 0.385 50 T N 6.861 121.421 114.554 0.010 0.000 2.928 50 T HA 0.300 4.854 4.350 0.005 -0.201 0.305 50 T C -0.428 174.273 174.700 0.001 0.000 1.035 50 T CA 1.342 63.445 62.100 0.005 0.000 1.145 50 T CB 0.275 69.145 68.868 0.003 0.000 0.963 50 T HN 0.338 8.584 8.240 0.010 0.000 0.545 51 C N 4.398 123.700 119.300 0.003 0.000 2.516 51 C HA 0.431 4.856 4.460 -0.058 0.000 0.338 51 C C -1.413 173.564 174.990 -0.023 0.000 1.132 51 C CA -1.878 57.129 59.018 -0.018 0.000 1.310 51 C CB 2.522 30.299 27.740 0.060 0.000 1.898 51 C HN 0.144 8.379 8.230 0.008 0.000 0.452 52 L N 5.084 126.268 121.223 -0.064 0.000 2.462 52 L HA -0.045 4.293 4.340 -0.004 0.000 0.272 52 L C -1.712 175.143 176.870 -0.026 0.000 1.166 52 L CA 0.391 55.209 54.840 -0.037 0.000 0.880 52 L CB 0.888 42.915 42.059 -0.053 0.000 1.142 52 L HN -0.065 8.106 8.230 -0.098 0.000 0.473 53 L N 6.109 127.351 121.223 0.031 0.000 2.324 53 L HA 0.409 4.935 4.340 0.054 -0.153 0.274 53 L C -1.158 175.744 176.870 0.053 0.000 1.012 53 L CA -1.333 53.542 54.840 0.058 0.000 0.859 53 L CB 0.685 42.801 42.059 0.095 0.000 1.224 53 L HN -0.094 8.164 8.230 0.046 0.000 0.429 54 D N 4.861 125.280 120.400 0.032 0.000 2.416 54 D HA -0.023 4.646 4.640 0.048 0.000 0.240 54 D C -0.467 175.842 176.300 0.015 0.000 1.250 54 D CA -0.731 53.290 54.000 0.036 0.000 0.967 54 D CB 0.215 41.040 40.800 0.042 0.000 1.059 54 D HN -0.174 8.208 8.370 0.021 0.000 0.512 55 I N 4.740 125.337 120.570 0.045 0.000 2.648 55 I HA -0.167 3.974 4.170 -0.047 0.000 0.284 55 I C -1.482 174.614 176.117 -0.035 0.000 1.153 55 I CA 0.689 62.006 61.300 0.027 0.000 1.426 55 I CB 0.528 38.627 38.000 0.166 0.000 1.381 55 I HN -0.292 7.973 8.210 0.092 0.000 0.571 56 L N 7.548 128.697 121.223 -0.124 0.000 2.335 56 L HA 0.365 4.506 4.340 -0.332 0.000 0.268 56 L C -2.341 174.452 176.870 -0.128 0.000 1.037 56 L CA -1.163 53.511 54.840 -0.276 0.000 0.895 56 L CB 1.681 43.422 42.059 -0.530 0.000 1.266 56 L HN -0.315 7.843 8.230 -0.120 0.000 0.439 57 D N 6.881 127.276 120.400 -0.008 0.000 2.500 57 D HA 0.153 4.853 4.640 0.099 0.000 0.219 57 D C -0.385 175.957 176.300 0.069 0.000 1.137 57 D CA -1.345 52.728 54.000 0.122 0.000 0.946 57 D CB 0.357 41.368 40.800 0.351 0.000 1.022 57 D HN 0.160 8.515 8.370 -0.024 0.000 0.518 58 T N 1.332 115.895 114.554 0.015 0.000 2.795 58 T HA -0.168 4.164 4.350 -0.030 0.000 0.314 58 T C -0.903 173.839 174.700 0.070 0.000 1.069 58 T CA 0.058 62.165 62.100 0.011 0.000 1.071 58 T CB 0.744 69.618 68.868 0.010 0.000 0.988 58 T HN -0.515 7.728 8.240 0.006 0.000 0.543 59 A N 1.156 124.010 122.820 0.057 0.000 2.793 59 A HA 0.273 4.649 4.320 0.093 0.000 0.236 59 A C -1.090 176.529 177.584 0.058 0.000 1.242 59 A CA -1.598 50.481 52.037 0.071 0.000 0.885 59 A CB 2.096 21.134 19.000 0.062 0.000 1.436 59 A HN -0.573 7.787 8.150 0.032 -0.191 0.483 60 G N -2.656 106.175 108.800 0.051 0.000 2.587 60 G HA2 -0.135 3.860 3.960 0.058 0.000 0.197 60 G HA3 -0.135 3.850 3.960 0.042 0.000 0.197 60 G C -1.200 173.720 174.900 0.033 0.000 1.540 60 G CA 0.249 45.377 45.100 0.046 0.000 0.910 60 G HN -0.400 7.919 8.290 0.048 0.000 0.437 61 Q N -2.128 117.688 119.800 0.027 0.000 2.915 61 Q HA -0.253 4.100 4.340 0.022 0.000 0.119 61 Q C -1.376 174.637 176.000 0.021 0.000 1.545 61 Q CA 0.388 56.204 55.803 0.022 0.000 0.443 61 Q CB 0.124 28.872 28.738 0.017 0.000 0.637 61 Q HN -0.055 8.231 8.270 0.026 0.000 0.319 62 E N 2.749 122.965 120.200 0.025 0.000 3.029 62 E HA 0.052 4.415 4.350 0.021 0.000 0.249 62 E C 0.532 177.152 176.600 0.035 0.000 1.089 62 E CA -0.806 55.610 56.400 0.027 0.000 1.089 62 E CB 1.015 30.733 29.700 0.030 0.000 1.428 62 E HN 0.047 8.423 8.360 0.027 0.000 0.555 63 E N -1.911 118.315 120.200 0.044 0.000 5.467 63 E HA -0.221 4.175 4.350 0.076 0.000 0.185 63 E C -0.986 175.674 176.600 0.100 0.000 1.436 63 E CA 0.440 56.885 56.400 0.076 0.000 2.377 63 E CB -0.114 29.634 29.700 0.081 0.000 1.975 63 E HN -0.224 8.159 8.360 0.038 0.000 0.496 64 Y N 1.608 121.911 120.300 0.005 0.000 2.904 64 Y HA -0.188 4.363 4.550 0.001 0.000 0.336 64 Y C -1.225 174.678 175.900 0.005 0.000 1.263 64 Y CA 1.744 59.846 58.100 0.003 0.000 1.547 64 Y CB 0.543 39.004 38.460 0.002 0.000 1.272 64 Y HN -0.139 8.287 8.280 0.243 0.000 0.596 65 S N 6.048 121.345 115.700 -0.672 0.000 2.381 65 S HA 0.192 4.488 4.470 -0.290 0.000 0.193 65 S C -1.223 173.035 174.600 -0.570 0.000 1.287 65 S CA -0.459 57.477 58.200 -0.440 0.000 1.199 65 S CB 0.935 64.008 63.200 -0.212 0.000 1.214 65 S HN 0.210 7.927 8.310 -0.988 0.000 0.444 66 A N 4.126 126.580 122.820 -0.609 0.000 2.252 66 A HA 0.191 4.308 4.320 -0.339 0.000 0.213 66 A C 1.583 179.095 177.584 -0.121 0.000 1.188 66 A CA 1.484 53.312 52.037 -0.348 0.000 0.863 66 A CB 0.208 19.096 19.000 -0.187 0.000 0.893 66 A HN 0.569 8.387 8.150 -0.552 0.000 0.495 67 M N -1.039 118.516 119.600 -0.075 0.000 2.288 67 M HA -0.121 4.366 4.480 0.011 0.000 0.266 67 M C 1.437 177.780 176.300 0.072 0.000 1.072 67 M CA 2.545 57.855 55.300 0.016 0.000 1.132 67 M CB 0.006 32.634 32.600 0.046 0.000 1.386 67 M HN -0.036 8.189 8.290 -0.108 0.000 0.432 68 R N -1.284 119.228 120.500 0.020 0.000 2.092 68 R HA -0.345 4.058 4.340 0.105 0.000 0.231 68 R C 1.921 178.250 176.300 0.049 0.000 1.119 68 R CA 3.558 59.685 56.100 0.045 0.000 0.970 68 R CB -0.409 29.877 30.300 -0.023 0.000 0.864 68 R HN 0.059 8.305 8.270 -0.041 0.000 0.440 69 D N -1.985 118.405 120.400 -0.016 0.000 2.149 69 D HA -0.174 4.459 4.640 -0.012 0.000 0.201 69 D C 2.128 178.438 176.300 0.018 0.000 0.972 69 D CA 2.990 56.979 54.000 -0.018 0.000 0.835 69 D CB -0.005 40.755 40.800 -0.067 0.000 0.966 69 D HN -0.094 8.227 8.370 -0.062 0.012 0.476 70 Q N -0.796 119.007 119.800 0.005 0.000 2.170 70 Q HA -0.306 4.018 4.340 -0.026 0.000 0.203 70 Q C 2.591 178.573 176.000 -0.029 0.000 0.976 70 Q CA 3.145 58.932 55.803 -0.026 0.000 0.858 70 Q CB 0.304 29.004 28.738 -0.063 0.000 0.907 70 Q HN -0.558 7.708 8.270 -0.006 0.000 0.433 71 Y N 0.511 120.802 120.300 -0.015 0.000 2.314 71 Y HA -0.116 4.417 4.550 -0.028 0.000 0.293 71 Y C 2.517 178.423 175.900 0.010 0.000 1.129 71 Y CA 3.160 61.249 58.100 -0.017 0.000 1.201 71 Y CB 0.034 38.479 38.460 -0.026 0.000 0.999 71 Y HN -0.448 7.835 8.280 0.175 0.102 0.541 72 M N -4.656 115.082 119.600 0.229 0.000 2.446 72 M HA -0.375 4.381 4.480 0.460 0.000 0.263 72 M C 0.639 177.078 176.300 0.232 0.000 1.066 72 M CA 3.558 59.040 55.300 0.305 0.000 1.087 72 M CB -0.279 32.447 32.600 0.210 0.000 1.406 72 M HN -0.599 7.678 8.290 0.187 0.126 0.459 73 R N -3.891 116.674 120.500 0.108 0.000 2.206 73 R HA -0.018 4.376 4.340 0.089 0.000 0.198 73 R C 1.333 177.646 176.300 0.022 0.000 0.986 73 R CA 1.948 58.085 56.100 0.061 0.000 1.029 73 R CB 1.503 31.814 30.300 0.018 0.000 0.966 73 R HN -0.423 7.719 8.270 0.078 0.174 0.487 74 T N -0.921 113.621 114.554 -0.020 0.000 2.837 74 T HA -0.096 4.222 4.350 -0.054 0.000 0.248 74 T C 1.044 175.731 174.700 -0.022 0.000 1.033 74 T CA 1.498 63.558 62.100 -0.067 0.000 1.150 74 T CB 0.172 68.909 68.868 -0.217 0.000 0.865 74 T HN -0.477 7.649 8.240 -0.020 0.102 0.425 75 G N 0.862 109.674 108.800 0.021 0.000 2.647 75 G HA2 -0.164 3.800 3.960 0.006 0.000 0.271 75 G HA3 -0.164 3.777 3.960 -0.032 0.000 0.271 75 G C -1.241 173.576 174.900 -0.137 0.000 1.300 75 G CA -0.180 44.903 45.100 -0.027 0.000 0.997 75 G HN -0.486 7.857 8.290 0.089 0.000 0.533 76 E N -2.340 117.727 120.200 -0.222 0.000 2.661 76 E HA 0.132 4.395 4.350 -0.144 0.000 0.202 76 E C -0.116 176.286 176.600 -0.330 0.000 0.911 76 E CA -0.002 56.279 56.400 -0.198 0.000 1.581 76 E CB 2.530 32.206 29.700 -0.040 0.000 1.667 76 E HN -0.476 7.759 8.360 -0.209 0.000 0.911 77 G N -0.092 108.519 108.800 -0.315 0.000 2.361 77 G HA2 -0.017 3.852 3.960 -0.152 0.000 0.260 77 G HA3 -0.017 3.814 3.960 -0.215 0.000 0.260 77 G C -1.415 173.236 174.900 -0.415 0.000 1.261 77 G CA 0.356 45.300 45.100 -0.261 0.000 0.897 77 G HN -0.464 7.680 8.290 -0.243 0.000 0.499 78 F N 4.070 123.998 119.950 -0.037 0.000 2.359 78 F HA 0.373 5.154 4.527 -0.013 -0.262 0.369 78 F C -1.328 174.472 175.800 0.001 0.000 1.084 78 F CA -1.599 56.392 58.000 -0.015 0.000 1.096 78 F CB 1.840 40.833 39.000 -0.012 0.000 1.335 78 F HN -0.231 8.117 8.300 0.080 0.000 0.457 79 L N 5.146 126.458 121.223 0.148 0.000 2.387 79 L HA 0.341 4.884 4.340 0.123 -0.129 0.267 79 L C -0.812 176.173 176.870 0.191 0.000 1.197 79 L CA -0.982 53.932 54.840 0.124 0.000 1.070 79 L CB -0.066 42.015 42.059 0.035 0.000 1.349 79 L HN 0.024 8.300 8.230 0.077 0.000 0.422 80 C N 7.003 126.433 119.300 0.218 0.000 2.669 80 C HA 0.011 4.842 4.460 0.235 -0.231 0.380 80 C C -0.544 174.593 174.990 0.246 0.000 1.145 80 C CA 0.530 59.681 59.018 0.221 0.000 1.349 80 C CB -1.791 26.055 27.740 0.177 0.000 1.941 80 C HN 0.152 8.482 8.230 0.213 0.029 0.559 81 V N 5.429 125.475 119.914 0.220 0.000 2.843 81 V HA -0.176 4.069 4.120 0.207 0.000 0.305 81 V C -0.903 175.362 176.094 0.286 0.000 1.065 81 V CA 0.896 63.323 62.300 0.212 0.000 1.116 81 V CB 0.056 31.973 31.823 0.157 0.000 0.968 81 V HN -0.064 8.250 8.190 0.206 0.000 0.487 82 F N 3.515 123.551 119.950 0.142 0.000 2.839 82 F HA 0.205 4.794 4.527 0.102 0.000 0.344 82 F C -2.808 173.084 175.800 0.153 0.000 1.242 82 F CA -1.592 56.502 58.000 0.156 0.000 1.091 82 F CB 2.479 41.627 39.000 0.245 0.000 1.374 82 F HN -0.276 8.115 8.300 0.152 0.000 0.553 83 A N 7.084 129.874 122.820 -0.051 0.000 2.484 83 A HA 0.212 4.598 4.320 -0.265 -0.225 0.268 83 A C 0.915 178.344 177.584 -0.258 0.000 1.114 83 A CA -0.525 51.402 52.037 -0.183 0.000 0.780 83 A CB 0.196 19.186 19.000 -0.016 0.000 1.061 83 A HN -0.313 7.915 8.150 0.130 0.000 0.505 84 I N -1.177 119.118 120.570 -0.459 0.000 2.676 84 I HA -0.360 3.794 4.170 -0.026 0.000 0.259 84 I C 0.218 176.316 176.117 -0.032 0.000 1.194 84 I CA 2.642 63.806 61.300 -0.226 0.000 1.473 84 I CB -0.100 37.769 38.000 -0.218 0.000 1.096 84 I HN -0.202 7.719 8.210 -0.482 0.000 0.443 85 N N -2.762 115.913 118.700 -0.043 0.000 2.327 85 N HA 0.007 4.746 4.740 -0.002 0.000 0.231 85 N C -1.048 174.474 175.510 0.021 0.000 1.130 85 N CA -0.771 52.275 53.050 -0.007 0.000 0.845 85 N CB -0.052 38.425 38.487 -0.017 0.000 1.073 85 N HN 0.002 8.297 8.380 -0.081 0.037 0.496 86 N N -1.251 117.481 118.700 0.053 0.000 2.559 86 N HA 0.079 4.850 4.740 0.052 0.000 0.247 86 N C 0.667 176.237 175.510 0.098 0.000 1.063 86 N CA 1.062 54.155 53.050 0.072 0.000 0.876 86 N CB 2.298 40.836 38.487 0.084 0.000 1.608 86 N HN -0.630 7.694 8.380 0.071 0.098 0.467 87 T N -1.415 113.235 114.554 0.161 0.000 12.518 87 T HA -0.464 3.999 4.350 0.189 0.000 0.408 87 T C -0.032 174.780 174.700 0.188 0.000 1.526 87 T CA 3.802 66.000 62.100 0.163 0.000 2.493 87 T CB -2.153 66.763 68.868 0.082 0.000 2.732 87 T HN -0.140 8.227 8.240 0.211 0.000 0.713 88 K N 2.165 122.645 120.400 0.134 0.000 2.209 88 K HA -0.412 3.961 4.320 0.088 0.000 0.204 88 K C 1.500 178.164 176.600 0.106 0.000 1.048 88 K CA 2.995 59.342 56.287 0.100 0.000 0.940 88 K CB -0.105 32.435 32.500 0.067 0.000 0.729 88 K HN -0.420 7.896 8.250 0.111 0.000 0.451 89 S N -0.247 115.561 115.700 0.179 0.000 2.383 89 S HA -0.302 4.198 4.470 0.050 0.000 0.227 89 S C 1.316 176.046 174.600 0.217 0.000 1.026 89 S CA 3.220 61.539 58.200 0.198 0.000 0.981 89 S CB -0.133 63.268 63.200 0.335 0.000 0.818 89 S HN -0.530 8.023 8.310 0.207 -0.119 0.472 90 F N 2.885 122.870 119.950 0.057 0.000 2.069 90 F HA -0.360 3.820 4.527 -0.578 0.000 0.298 90 F C 1.098 176.804 175.800 -0.156 0.000 1.113 90 F CA 2.899 60.736 58.000 -0.273 0.000 1.214 90 F CB 0.107 38.924 39.000 -0.305 0.000 0.978 90 F HN -0.590 7.874 8.300 0.468 0.116 0.474 91 E N -3.143 117.073 120.200 0.028 0.000 2.268 91 E HA -0.399 3.917 4.350 -0.057 0.000 0.195 91 E C 1.987 178.548 176.600 -0.065 0.000 0.995 91 E CA 2.916 59.303 56.400 -0.023 0.000 0.836 91 E CB -0.468 29.253 29.700 0.036 0.000 0.763 91 E HN -0.642 7.806 8.360 0.147 0.000 0.491 92 D N -0.580 119.734 120.400 -0.143 0.000 2.277 92 D HA -0.084 4.377 4.640 -0.297 0.000 0.208 92 D C 2.150 178.162 176.300 -0.480 0.000 0.962 92 D CA 3.197 56.964 54.000 -0.387 0.000 0.865 92 D CB -0.204 40.285 40.800 -0.518 0.000 0.939 92 D HN -0.397 7.758 8.370 -0.085 0.164 0.510 93 I N -1.428 118.974 120.570 -0.281 0.000 2.716 93 I HA -0.255 3.843 4.170 -0.120 0.000 0.259 93 I C 1.216 177.256 176.117 -0.129 0.000 1.172 93 I CA 0.471 61.661 61.300 -0.184 0.000 1.478 93 I CB -1.043 36.837 38.000 -0.199 0.000 1.104 93 I HN -0.407 7.508 8.210 -0.247 0.146 0.439 94 H N 1.519 120.436 119.070 -0.254 0.000 2.293 94 H HA -0.297 4.140 4.556 -0.199 0.000 0.300 94 H C 1.972 177.233 175.328 -0.112 0.000 1.082 94 H CA 3.221 59.157 56.048 -0.187 0.000 1.308 94 H CB 0.146 29.811 29.762 -0.162 0.000 1.375 94 H HN -0.697 7.393 8.280 -0.115 0.121 0.495 95 Q N -2.983 116.744 119.800 -0.121 0.000 2.163 95 Q HA -0.191 3.973 4.340 -0.293 0.000 0.198 95 Q C 2.218 178.226 176.000 0.012 0.000 0.954 95 Q CA 2.306 58.041 55.803 -0.113 0.000 0.851 95 Q CB 0.603 29.360 28.738 0.031 0.000 0.928 95 Q HN -0.560 7.712 8.270 0.003 0.000 0.459 96 Y N -1.662 118.533 120.300 -0.174 0.000 2.483 96 Y HA -0.228 4.232 4.550 -0.150 0.000 0.291 96 Y C 1.211 176.954 175.900 -0.260 0.000 1.143 96 Y CA 1.736 59.735 58.100 -0.169 0.000 1.289 96 Y CB -0.291 38.107 38.460 -0.102 0.000 0.983 96 Y HN -0.430 8.029 8.280 0.298 0.000 0.556 97 R N -1.966 118.440 120.500 -0.158 0.000 2.555 97 R HA -0.045 4.093 4.340 -0.338 0.000 0.272 97 R C -0.326 175.764 176.300 -0.351 0.000 1.089 97 R CA 0.510 56.414 56.100 -0.326 0.000 1.126 97 R CB -1.132 28.889 30.300 -0.465 0.000 1.250 97 R HN -0.495 7.536 8.270 -0.141 0.155 0.551 98 E N -1.036 118.994 120.200 -0.283 0.000 2.564 98 E HA 0.112 4.313 4.350 -0.248 0.000 0.203 98 E C 0.506 176.978 176.600 -0.212 0.000 0.867 98 E CA 1.324 57.576 56.400 -0.246 0.000 1.250 98 E CB 1.335 30.896 29.700 -0.233 0.000 1.215 98 E HN -0.324 7.786 8.360 -0.244 0.103 0.566 99 Q N 0.875 120.546 119.800 -0.215 0.000 2.226 99 Q HA -0.244 4.002 4.340 -0.157 0.000 0.204 99 Q C 2.219 178.089 176.000 -0.216 0.000 0.975 99 Q CA 3.465 59.149 55.803 -0.198 0.000 0.866 99 Q CB -0.115 28.487 28.738 -0.227 0.000 0.915 99 Q HN -0.671 7.468 8.270 -0.218 0.000 0.440 100 I N -1.711 118.672 120.570 -0.312 0.000 2.315 100 I HA -0.430 3.548 4.170 -0.319 0.000 0.248 100 I C 1.594 177.575 176.117 -0.226 0.000 1.117 100 I CA 3.743 64.807 61.300 -0.392 0.000 1.404 100 I CB -0.239 37.285 38.000 -0.793 0.000 1.071 100 I HN -0.487 7.492 8.210 -0.339 0.028 0.419 101 K N -1.131 119.145 120.400 -0.207 0.000 2.211 101 K HA -0.245 4.206 4.320 -0.107 -0.195 0.203 101 K C 2.023 178.569 176.600 -0.091 0.000 1.050 101 K CA 2.787 58.996 56.287 -0.130 0.000 0.945 101 K CB -0.430 31.991 32.500 -0.132 0.000 0.732 101 K HN -0.660 7.338 8.250 -0.244 0.105 0.451 102 R N -0.880 119.559 120.500 -0.102 0.000 2.064 102 R HA -0.335 3.968 4.340 -0.061 0.000 0.228 102 R C 1.836 178.108 176.300 -0.047 0.000 1.144 102 R CA 2.964 59.021 56.100 -0.072 0.000 0.932 102 R CB -0.095 30.154 30.300 -0.083 0.000 0.833 102 R HN -0.671 7.363 8.270 -0.134 0.156 0.429 103 V N -1.783 118.104 119.914 -0.046 0.000 2.214 103 V HA -0.444 3.668 4.120 -0.013 0.000 0.247 103 V C 1.899 177.997 176.094 0.006 0.000 1.051 103 V CA 3.604 65.897 62.300 -0.011 0.000 1.003 103 V CB -0.095 31.737 31.823 0.015 0.000 0.635 103 V HN -0.293 7.855 8.190 -0.070 0.000 0.447 104 K N -4.685 115.727 120.400 0.020 0.000 2.360 104 K HA -0.226 4.117 4.320 0.039 0.000 0.201 104 K C -0.345 176.262 176.600 0.011 0.000 1.046 104 K CA 0.793 57.099 56.287 0.032 0.000 0.945 104 K CB -0.054 32.480 32.500 0.057 0.000 0.750 104 K HN -0.660 7.601 8.250 0.018 0.000 0.464 105 D N -2.407 117.987 120.400 -0.009 0.000 2.699 105 D HA -0.294 4.436 4.640 -0.024 -0.104 0.239 105 D C -1.256 175.039 176.300 -0.007 0.000 1.136 105 D CA 1.223 55.215 54.000 -0.013 0.000 0.668 105 D CB -1.320 39.477 40.800 -0.005 0.000 1.060 105 D HN -0.380 7.743 8.370 -0.020 0.235 0.429 106 S N -3.975 111.716 115.700 -0.013 0.000 2.633 106 S HA -0.004 4.463 4.470 -0.005 0.000 0.271 106 S C -2.649 171.940 174.600 -0.019 0.000 1.112 106 S CA -0.359 57.838 58.200 -0.004 0.000 0.828 106 S CB 2.557 65.768 63.200 0.019 0.000 1.086 106 S HN -0.690 7.604 8.310 -0.026 0.000 0.461 107 D N 1.056 121.449 120.400 -0.012 0.000 2.590 107 D HA 0.166 4.774 4.640 -0.054 0.000 0.280 107 D C -1.553 174.743 176.300 -0.007 0.000 1.197 107 D CA -0.374 53.610 54.000 -0.027 0.000 0.967 107 D CB -0.227 40.559 40.800 -0.022 0.000 0.987 107 D HN 0.209 8.579 8.370 0.001 0.000 0.508 108 D N 2.120 122.514 120.400 -0.010 0.000 3.404 108 D HA 0.170 4.794 4.640 -0.027 0.000 0.329 108 D C -1.323 174.905 176.300 -0.121 0.000 1.421 108 D CA -0.418 53.568 54.000 -0.022 0.000 0.742 108 D CB 0.268 41.110 40.800 0.070 0.000 1.290 108 D HN -0.223 8.140 8.370 -0.013 0.000 0.600 109 V N -0.234 119.632 119.914 -0.079 0.000 2.716 109 V HA 0.340 4.405 4.120 -0.093 0.000 0.304 109 V C -1.509 174.530 176.094 -0.092 0.000 1.053 109 V CA -4.323 57.949 62.300 -0.047 0.000 0.984 109 V CB 0.141 32.056 31.823 0.154 0.000 1.021 109 V HN -0.268 7.892 8.190 -0.050 0.000 0.467 110 P HA -0.002 4.355 4.420 -0.105 0.000 0.259 110 P C -1.856 175.467 177.300 0.038 0.000 1.635 110 P CA -0.276 62.779 63.100 -0.076 0.000 1.199 110 P CB -1.404 30.240 31.700 -0.094 0.000 1.850 111 M N 3.873 123.506 119.600 0.054 0.000 2.255 111 M HA -0.063 4.532 4.480 0.191 0.000 0.336 111 M C -1.646 174.718 176.300 0.106 0.000 1.135 111 M CA 0.927 56.291 55.300 0.106 0.000 1.145 111 M CB 2.109 34.738 32.600 0.049 0.000 1.473 111 M HN -0.057 8.227 8.290 0.014 0.015 0.462 112 V N 1.296 121.292 119.914 0.138 0.000 2.610 112 V HA 0.182 4.389 4.120 0.146 0.000 0.288 112 V C -2.235 173.975 176.094 0.193 0.000 1.055 112 V CA -1.410 60.977 62.300 0.145 0.000 0.902 112 V CB 1.542 33.429 31.823 0.107 0.000 1.030 112 V HN 0.035 8.324 8.190 0.164 0.000 0.448 113 L N 9.070 130.445 121.223 0.254 0.000 2.278 113 L HA 0.351 5.015 4.340 0.305 -0.141 0.287 113 L C -2.117 175.016 176.870 0.438 0.000 1.072 113 L CA -1.077 53.977 54.840 0.358 0.000 0.819 113 L CB 1.072 43.360 42.059 0.382 0.000 1.176 113 L HN -0.186 8.197 8.230 0.256 0.000 0.435 114 V N 7.648 127.776 119.914 0.356 0.000 2.630 114 V HA 0.275 4.555 4.120 0.055 -0.127 0.305 114 V C -0.994 175.240 176.094 0.233 0.000 1.046 114 V CA -2.372 60.047 62.300 0.197 0.000 0.934 114 V CB 2.842 34.740 31.823 0.124 0.000 1.003 114 V HN -0.097 8.294 8.190 0.335 0.000 0.451 115 G N 3.020 111.802 108.800 -0.030 0.000 2.716 115 G HA2 0.282 4.030 3.960 -0.750 0.000 0.333 115 G HA3 0.282 4.044 3.960 -0.330 0.000 0.333 115 G C -1.875 172.848 174.900 -0.295 0.000 1.168 115 G CA -1.503 43.383 45.100 -0.358 0.000 1.064 115 G HN -0.005 8.174 8.290 -0.184 0.000 0.479 116 N N 3.830 122.386 118.700 -0.239 0.000 2.381 116 N HA -0.090 4.703 4.740 -0.090 -0.107 0.254 116 N C 0.169 175.592 175.510 -0.145 0.000 1.264 116 N CA 0.532 53.508 53.050 -0.124 0.000 0.942 116 N CB 1.573 40.036 38.487 -0.039 0.000 1.190 116 N HN -0.090 8.143 8.380 -0.246 0.000 0.495 117 K N -3.470 116.883 120.400 -0.079 0.000 3.181 117 K HA -0.373 4.041 4.320 -0.042 -0.119 0.269 117 K C -1.228 175.318 176.600 -0.090 0.000 1.097 117 K CA 1.104 57.350 56.287 -0.067 0.000 0.783 117 K CB -2.314 30.152 32.500 -0.056 0.000 1.267 117 K HN 0.145 8.365 8.250 -0.050 0.000 0.484 118 C N -2.711 116.532 119.300 -0.094 0.000 2.668 118 C HA 0.193 4.604 4.460 -0.082 0.000 0.301 118 C C -0.083 174.862 174.990 -0.074 0.000 1.351 118 C CA -1.296 57.670 59.018 -0.087 0.000 1.757 118 C CB 0.341 28.023 27.740 -0.096 0.000 2.179 118 C HN -0.356 7.820 8.230 -0.090 0.000 0.586 119 D N -0.412 119.942 120.400 -0.077 0.000 2.755 119 D HA -0.014 4.580 4.640 -0.076 0.000 0.257 119 D C -1.488 174.769 176.300 -0.072 0.000 1.291 119 D CA -0.148 53.802 54.000 -0.082 0.000 0.836 119 D CB -0.860 39.874 40.800 -0.110 0.000 1.059 119 D HN 0.321 8.562 8.370 -0.077 0.083 0.486 120 L N -4.762 116.427 121.223 -0.057 0.000 2.389 120 L HA 0.443 4.755 4.340 -0.048 0.000 0.249 120 L C -0.883 175.965 176.870 -0.036 0.000 1.083 120 L CA -0.951 53.862 54.840 -0.045 0.000 0.876 120 L CB 0.950 42.986 42.059 -0.039 0.000 1.489 120 L HN -0.929 7.193 8.230 -0.055 0.075 0.412 121 A N -1.742 121.061 122.820 -0.029 0.000 1.956 121 A HA 0.124 4.430 4.320 -0.024 0.000 0.212 121 A C 0.364 177.936 177.584 -0.019 0.000 1.188 121 A CA 0.523 52.547 52.037 -0.023 0.000 0.675 121 A CB 0.042 19.030 19.000 -0.020 0.000 0.845 121 A HN 0.306 8.439 8.150 -0.028 0.000 0.455 122 A N 0.102 122.911 122.820 -0.018 0.000 2.594 122 A HA -0.118 4.195 4.320 -0.012 0.000 0.291 122 A C -0.441 177.133 177.584 -0.016 0.000 1.374 122 A CA 0.393 52.422 52.037 -0.014 0.000 1.025 122 A CB -0.927 18.067 19.000 -0.010 0.000 1.072 122 A HN -0.117 8.022 8.150 -0.019 0.000 0.555 123 R N 4.456 124.947 120.500 -0.015 0.000 2.522 123 R HA 0.128 4.458 4.340 -0.018 0.000 0.290 123 R C -0.307 175.984 176.300 -0.015 0.000 1.216 123 R CA -0.605 55.486 56.100 -0.015 0.000 1.250 123 R CB -0.369 29.923 30.300 -0.012 0.000 1.143 123 R HN -0.104 8.158 8.270 -0.014 0.000 0.553 124 T N 1.162 115.709 114.554 -0.012 0.000 2.951 124 T HA -0.129 4.211 4.350 -0.016 0.000 0.268 124 T C 0.418 175.098 174.700 -0.034 0.000 1.073 124 T CA 2.155 64.246 62.100 -0.014 0.000 1.134 124 T CB 0.227 69.095 68.868 0.001 0.000 0.884 124 T HN 0.261 8.496 8.240 -0.009 0.000 0.479 125 V N 3.626 123.523 119.914 -0.029 0.000 2.311 125 V HA 0.151 4.328 4.120 -0.159 -0.152 0.275 125 V C -0.648 175.417 176.094 -0.048 0.000 1.022 125 V CA -2.102 60.148 62.300 -0.082 0.000 0.830 125 V CB 0.335 32.153 31.823 -0.009 0.000 1.012 125 V HN -0.763 7.401 8.190 -0.008 0.021 0.452 126 E N 6.782 126.939 120.200 -0.072 0.000 2.404 126 E HA 0.032 4.377 4.350 -0.008 0.000 0.261 126 E C 0.395 176.986 176.600 -0.015 0.000 1.074 126 E CA -0.435 55.946 56.400 -0.032 0.000 0.917 126 E CB 0.614 30.291 29.700 -0.038 0.000 0.965 126 E HN -0.077 8.222 8.360 -0.101 0.000 0.433 127 S N 1.493 117.216 115.700 0.038 0.000 2.442 127 S HA -0.335 4.242 4.470 0.178 0.000 0.236 127 S C 1.509 176.119 174.600 0.018 0.000 1.007 127 S CA 3.055 61.313 58.200 0.096 0.000 0.965 127 S CB -0.256 63.021 63.200 0.128 0.000 0.773 127 S HN 0.585 8.917 8.310 0.037 0.000 0.504 128 R N 0.679 121.170 120.500 -0.014 0.000 2.115 128 R HA -0.261 4.069 4.340 -0.017 0.000 0.226 128 R C 1.901 178.159 176.300 -0.070 0.000 1.100 128 R CA 2.598 58.679 56.100 -0.032 0.000 0.980 128 R CB -0.576 29.708 30.300 -0.028 0.000 0.875 128 R HN -0.056 8.168 8.270 -0.012 0.039 0.445 129 Q N -0.697 119.036 119.800 -0.112 0.000 2.049 129 Q HA -0.263 4.026 4.340 -0.085 0.000 0.198 129 Q C 2.190 178.116 176.000 -0.124 0.000 0.971 129 Q CA 2.995 58.707 55.803 -0.151 0.000 0.833 129 Q CB 0.091 28.644 28.738 -0.308 0.000 0.896 129 Q HN -0.464 7.616 8.270 -0.110 0.124 0.434 130 A N -2.011 120.655 122.820 -0.257 0.000 2.067 130 A HA -0.241 4.098 4.320 0.031 0.000 0.219 130 A C 2.353 179.681 177.584 -0.426 0.000 1.158 130 A CA 2.675 54.487 52.037 -0.374 0.000 0.661 130 A CB -0.891 17.589 19.000 -0.867 0.000 0.801 130 A HN -0.515 7.481 8.150 -0.257 0.000 0.452 131 Q N -2.732 116.929 119.800 -0.231 0.000 2.212 131 Q HA -0.237 4.043 4.340 -0.100 0.000 0.199 131 Q C 2.088 178.036 176.000 -0.086 0.000 0.950 131 Q CA 2.998 58.737 55.803 -0.107 0.000 0.863 131 Q CB 0.230 28.957 28.738 -0.019 0.000 0.944 131 Q HN -0.247 7.780 8.270 -0.170 0.141 0.465 132 D N -0.149 120.200 120.400 -0.085 0.000 2.289 132 D HA -0.109 4.476 4.640 -0.091 0.000 0.207 132 D C 1.286 177.496 176.300 -0.151 0.000 0.966 132 D CA 2.889 56.833 54.000 -0.094 0.000 0.868 132 D CB 0.128 40.885 40.800 -0.072 0.000 0.943 132 D HN -0.422 7.797 8.370 -0.081 0.103 0.514 133 L N -1.429 119.717 121.223 -0.129 0.000 2.200 133 L HA 0.057 4.182 4.340 -0.359 0.000 0.200 133 L C 0.610 177.311 176.870 -0.282 0.000 1.072 133 L CA 2.308 57.002 54.840 -0.242 0.000 0.787 133 L CB 0.492 42.439 42.059 -0.187 0.000 0.957 133 L HN -0.505 7.660 8.230 -0.062 0.027 0.459 134 A N -1.425 121.325 122.820 -0.117 0.000 1.872 134 A HA -0.298 4.137 4.320 0.191 0.000 0.214 134 A C 1.703 179.285 177.584 -0.004 0.000 1.187 134 A CA 3.383 55.439 52.037 0.031 0.000 0.614 134 A CB -0.728 18.314 19.000 0.070 0.000 0.826 134 A HN -0.367 7.706 8.150 -0.129 0.000 0.442 135 R N -2.276 118.199 120.500 -0.042 0.000 2.159 135 R HA -0.342 4.010 4.340 0.021 0.000 0.237 135 R C 2.025 178.273 176.300 -0.088 0.000 1.131 135 R CA 3.066 59.149 56.100 -0.029 0.000 0.982 135 R CB -0.224 30.060 30.300 -0.027 0.000 0.868 135 R HN -0.481 7.754 8.270 -0.059 0.000 0.453 136 S N -1.649 113.919 115.700 -0.220 0.000 2.348 136 S HA -0.241 4.113 4.470 -0.194 0.000 0.221 136 S C 1.643 176.090 174.600 -0.256 0.000 1.033 136 S CA 2.993 61.005 58.200 -0.314 0.000 1.010 136 S CB -0.266 62.601 63.200 -0.555 0.000 0.891 136 S HN -0.131 7.995 8.310 -0.257 0.030 0.442 137 Y N -2.411 117.880 120.300 -0.015 0.000 2.497 137 Y HA -0.184 4.359 4.550 -0.012 0.000 0.292 137 Y C 0.731 176.631 175.900 -0.000 0.000 1.137 137 Y CA 0.154 58.247 58.100 -0.012 0.000 1.285 137 Y CB 0.134 38.582 38.460 -0.020 0.000 0.991 137 Y HN -0.920 7.000 8.280 -0.600 0.000 0.556 138 G N -0.891 107.977 108.800 0.112 0.000 2.248 138 G HA2 -0.327 3.668 3.960 0.058 0.000 0.252 138 G HA3 -0.327 3.679 3.960 0.077 0.000 0.252 138 G C -0.747 174.215 174.900 0.102 0.000 1.085 138 G CA -0.000 45.150 45.100 0.084 0.000 0.845 138 G HN -0.541 7.611 8.290 0.056 0.172 0.494 139 I N -5.476 115.173 120.570 0.130 0.000 2.646 139 I HA 0.659 4.892 4.170 0.105 0.000 0.299 139 I C -2.575 173.633 176.117 0.152 0.000 1.036 139 I CA -3.702 57.679 61.300 0.134 0.000 1.074 139 I CB 1.657 39.753 38.000 0.159 0.000 1.258 139 I HN -0.614 7.678 8.210 0.138 0.000 0.430 140 P HA 0.013 4.526 4.420 0.155 0.000 0.271 140 P C -2.222 175.230 177.300 0.254 0.000 1.216 140 P CA -0.695 62.502 63.100 0.163 0.000 0.776 140 P CB 0.488 32.258 31.700 0.116 0.000 0.881 141 Y N 2.122 122.487 120.300 0.107 0.000 2.364 141 Y HA 0.897 5.770 4.550 0.166 -0.223 0.340 141 Y C -1.277 174.694 175.900 0.119 0.000 0.975 141 Y CA -2.113 56.070 58.100 0.139 0.000 1.089 141 Y CB 2.552 41.101 38.460 0.149 0.000 1.192 141 Y HN 0.037 8.483 8.280 0.277 0.000 0.454 142 I N 5.019 125.303 120.570 -0.476 0.000 3.343 142 I HA 0.343 4.330 4.170 -0.305 0.000 0.315 142 I C -1.790 174.001 176.117 -0.545 0.000 1.153 142 I CA -1.853 59.218 61.300 -0.381 0.000 0.952 142 I CB 3.938 41.869 38.000 -0.115 0.000 1.287 142 I HN 0.108 8.067 8.210 -0.418 0.000 0.472 143 E N -0.455 119.566 120.200 -0.297 0.000 2.299 143 E HA 0.479 4.771 4.350 -0.291 -0.117 0.265 143 E C -0.967 175.556 176.600 -0.128 0.000 0.911 143 E CA -1.253 55.006 56.400 -0.235 0.000 0.789 143 E CB 3.477 33.070 29.700 -0.178 0.000 1.246 143 E HN 0.180 8.419 8.360 -0.201 0.000 0.427 144 T N -1.677 112.813 114.554 -0.106 0.000 2.942 144 T HA 0.630 5.137 4.350 -0.056 -0.191 0.327 144 T C -1.670 172.994 174.700 -0.061 0.000 1.360 144 T CA -0.899 61.165 62.100 -0.059 0.000 1.055 144 T CB 2.900 71.760 68.868 -0.012 0.000 1.261 144 T HN 0.337 8.500 8.240 -0.129 0.000 0.485 145 S N 2.543 118.212 115.700 -0.052 0.000 2.609 145 S HA 0.253 4.700 4.470 -0.038 0.000 0.250 145 S C -0.374 174.200 174.600 -0.043 0.000 1.112 145 S CA -0.924 57.243 58.200 -0.055 0.000 1.102 145 S CB 1.028 64.175 63.200 -0.088 0.000 1.124 145 S HN 0.076 8.355 8.310 -0.051 0.000 0.460 146 A N 8.994 131.832 122.820 0.029 0.000 2.172 146 A HA -0.040 4.429 4.320 0.049 -0.120 0.216 146 A C 0.791 178.386 177.584 0.019 0.000 1.154 146 A CA 1.972 54.073 52.037 0.107 0.000 0.701 146 A CB -0.265 18.885 19.000 0.249 0.000 0.789 146 A HN 0.580 8.765 8.150 0.058 0.000 0.465 147 K N -3.589 116.639 120.400 -0.286 0.000 2.504 147 K HA -0.140 3.114 4.320 -1.777 0.000 0.195 147 K C 0.587 176.931 176.600 -0.426 0.000 1.036 147 K CA 1.324 57.111 56.287 -0.833 0.000 0.984 147 K CB 0.456 32.526 32.500 -0.718 0.000 0.788 147 K HN -0.347 7.744 8.250 -0.171 0.057 0.488 148 T N -2.222 112.199 114.554 -0.220 0.000 4.441 148 T HA 0.051 4.318 4.350 -0.137 0.000 0.323 148 T C -1.217 173.424 174.700 -0.099 0.000 0.885 148 T CA 0.099 62.111 62.100 -0.147 0.000 0.878 148 T CB 0.671 69.452 68.868 -0.145 0.000 1.042 148 T HN -0.278 7.792 8.240 -0.170 0.068 0.485 149 R N -3.803 116.647 120.500 -0.082 0.000 3.627 149 R HA -0.523 3.770 4.340 -0.078 0.000 0.281 149 R C -1.519 174.729 176.300 -0.087 0.000 1.140 149 R CA 1.492 57.544 56.100 -0.080 0.000 0.761 149 R CB -2.515 27.738 30.300 -0.077 0.000 1.181 149 R HN -0.234 7.992 8.270 -0.074 0.000 0.472 150 Q N -0.045 119.704 119.800 -0.086 0.000 2.377 150 Q HA -0.060 4.230 4.340 -0.084 0.000 0.249 150 Q C 0.230 176.184 176.000 -0.078 0.000 1.005 150 Q CA 0.463 56.216 55.803 -0.083 0.000 0.912 150 Q CB 0.176 28.863 28.738 -0.085 0.000 1.223 150 Q HN -0.820 7.372 8.270 -0.088 0.025 0.459 151 G N 4.954 113.707 108.800 -0.078 0.000 2.284 151 G HA2 -0.390 3.528 3.960 -0.070 0.000 0.230 151 G HA3 -0.390 3.726 3.960 -0.067 -0.196 0.230 151 G C 0.063 174.940 174.900 -0.039 0.000 1.021 151 G CA 1.154 46.215 45.100 -0.066 0.000 0.619 151 G HN 0.248 8.486 8.290 -0.087 0.000 0.510 152 V N 2.891 122.772 119.914 -0.055 0.000 2.453 152 V HA -0.480 3.642 4.120 0.003 0.000 0.252 152 V C 1.260 177.329 176.094 -0.042 0.000 1.068 152 V CA 3.672 65.933 62.300 -0.065 0.000 1.070 152 V CB -0.793 30.936 31.823 -0.157 0.000 0.664 152 V HN 0.261 8.318 8.190 -0.070 0.091 0.461 153 E N -1.452 118.700 120.200 -0.080 0.000 2.158 153 E HA -0.269 4.083 4.350 0.003 0.000 0.191 153 E C 2.214 178.780 176.600 -0.057 0.000 0.982 153 E CA 2.911 59.238 56.400 -0.123 0.000 0.823 153 E CB -0.598 28.907 29.700 -0.325 0.000 0.766 153 E HN 0.269 8.543 8.360 -0.106 0.022 0.468 154 D N -0.433 119.945 120.400 -0.037 0.000 2.224 154 D HA -0.147 4.488 4.640 -0.009 0.000 0.205 154 D C 1.422 177.797 176.300 0.125 0.000 0.965 154 D CA 2.971 56.980 54.000 0.015 0.000 0.852 154 D CB -0.320 40.466 40.800 -0.025 0.000 0.947 154 D HN -0.611 7.626 8.370 -0.058 0.098 0.494 155 A N 0.079 123.007 122.820 0.180 0.000 1.850 155 A HA -0.082 4.327 4.320 0.148 0.000 0.212 155 A C 1.888 179.662 177.584 0.317 0.000 1.208 155 A CA 2.947 55.121 52.037 0.229 0.000 0.609 155 A CB -0.495 18.664 19.000 0.265 0.000 0.860 155 A HN -0.359 7.859 8.150 0.156 0.026 0.448 156 F N -2.148 117.887 119.950 0.142 0.000 2.126 156 F HA -0.374 4.206 4.527 0.087 0.000 0.299 156 F C 2.038 177.933 175.800 0.158 0.000 1.096 156 F CA 3.614 61.702 58.000 0.147 0.000 1.255 156 F CB -0.476 38.630 39.000 0.178 0.000 0.997 156 F HN -0.689 8.071 8.300 0.766 0.000 0.479 157 Y N -3.384 117.035 120.300 0.198 0.000 2.109 157 Y HA -0.483 4.127 4.550 0.099 0.000 0.285 157 Y C 2.294 178.222 175.900 0.046 0.000 1.131 157 Y CA 3.403 61.562 58.100 0.100 0.000 1.121 157 Y CB -0.644 37.862 38.460 0.076 0.000 0.987 157 Y HN -0.410 8.337 8.280 0.779 0.000 0.495 158 T N 1.415 116.104 114.554 0.224 0.000 2.897 158 T HA -0.413 3.997 4.350 0.099 0.000 0.271 158 T C 1.913 176.640 174.700 0.044 0.000 1.084 158 T CA 3.677 65.843 62.100 0.110 0.000 1.123 158 T CB -0.761 68.165 68.868 0.098 0.000 0.865 158 T HN -0.619 7.784 8.240 0.271 0.000 0.496 159 L N 1.349 122.588 121.223 0.026 0.000 2.023 159 L HA -0.322 3.994 4.340 -0.041 0.000 0.205 159 L C 1.207 178.003 176.870 -0.124 0.000 1.073 159 L CA 3.711 58.517 54.840 -0.057 0.000 0.745 159 L CB -0.146 41.841 42.059 -0.119 0.000 0.900 159 L HN -0.390 7.738 8.230 0.077 0.148 0.435 160 V N -1.583 118.244 119.914 -0.145 0.000 2.720 160 V HA -0.485 3.377 4.120 -0.429 0.000 0.256 160 V C 2.266 178.221 176.094 -0.232 0.000 1.082 160 V CA 3.667 65.804 62.300 -0.271 0.000 1.101 160 V CB -0.784 30.915 31.823 -0.207 0.000 0.693 160 V HN -0.689 7.445 8.190 -0.094 0.000 0.479 161 R N -1.318 119.117 120.500 -0.108 0.000 2.153 161 R HA -0.241 4.058 4.340 -0.068 0.000 0.218 161 R C 2.226 178.492 176.300 -0.057 0.000 1.072 161 R CA 3.676 59.740 56.100 -0.059 0.000 0.990 161 R CB -0.225 30.078 30.300 0.005 0.000 0.889 161 R HN -0.358 7.747 8.270 -0.064 0.126 0.452 162 E N -0.420 119.742 120.200 -0.063 0.000 2.158 162 E HA -0.164 4.179 4.350 -0.012 0.000 0.191 162 E C 2.127 178.690 176.600 -0.062 0.000 0.982 162 E CA 2.638 59.013 56.400 -0.043 0.000 0.823 162 E CB 0.104 29.783 29.700 -0.035 0.000 0.766 162 E HN -0.652 7.538 8.360 -0.070 0.128 0.468 163 I N -1.208 119.276 120.570 -0.144 0.000 2.353 163 I HA -0.329 3.804 4.170 -0.062 0.000 0.248 163 I C 1.130 177.170 176.117 -0.129 0.000 1.119 163 I CA 3.159 64.363 61.300 -0.160 0.000 1.417 163 I CB -0.014 37.776 38.000 -0.349 0.000 1.078 163 I HN -0.615 7.481 8.210 -0.190 0.000 0.421 164 R N -2.214 118.171 120.500 -0.190 0.000 2.070 164 R HA -0.313 3.979 4.340 -0.080 0.000 0.232 164 R C 2.085 178.381 176.300 -0.007 0.000 1.138 164 R CA 2.293 58.335 56.100 -0.097 0.000 0.936 164 R CB 0.077 30.322 30.300 -0.093 0.000 0.839 164 R HN -0.627 7.497 8.270 -0.243 0.000 0.429 165 Q N -2.590 117.213 119.800 0.006 0.000 2.133 165 Q HA -0.272 4.084 4.340 0.026 0.000 0.208 165 Q C 0.735 176.783 176.000 0.079 0.000 0.991 165 Q CA 2.160 57.987 55.803 0.039 0.000 0.867 165 Q CB 0.303 29.068 28.738 0.044 0.000 0.911 165 Q HN -0.637 7.623 8.270 -0.016 0.000 0.417 166 H N 0.000 119.059 119.070 -0.019 0.000 2.539 166 H HA 0.000 4.557 4.556 0.002 0.000 0.296 166 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 166 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 166 H HN 0.000 8.373 8.280 0.163 0.005 0.496