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 1p8a_21_A DATA FIRST_RESID 1 DATA SEQUENCE AAEKKAVLFV CLGNICRSPA CEGICRDMVG DKLIIDSAAT SGFHVGQSPD DATA SEQUENCE TRSQKVCKSN GVDISKQRAR QITKADFSKF DVIAALDQSI LSDINSMKPS DATA SEQUENCE NCRAKVVLFN PPNGVDDPYY SSDGFPTMFA SISKEMKPFL TEHGLI 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 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 1 A C 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 A N -0.405 122.413 122.820 -0.004 0.000 3.181 2 A HA 0.279 4.599 4.320 -0.000 0.000 0.293 2 A C -0.407 177.179 177.584 0.003 0.000 1.346 2 A CA -0.137 51.900 52.037 0.000 0.000 1.018 2 A CB -0.125 18.876 19.000 0.001 0.000 1.093 2 A HN 0.011 8.159 8.150 -0.004 0.000 0.629 3 E N 0.429 120.631 120.200 0.003 0.000 2.263 3 E HA 0.163 4.518 4.350 0.008 0.000 0.264 3 E C -0.986 175.620 176.600 0.011 0.000 0.923 3 E CA -1.121 55.283 56.400 0.007 0.000 0.802 3 E CB 2.552 32.255 29.700 0.006 0.000 1.228 3 E HN -0.449 7.835 8.360 -0.001 0.075 0.417 4 K N 0.852 121.261 120.400 0.015 0.000 2.154 4 K HA 0.064 4.397 4.320 0.023 0.000 0.264 4 K C -0.579 176.034 176.600 0.021 0.000 1.008 4 K CA -0.528 55.770 56.287 0.020 0.000 0.937 4 K CB 0.416 32.928 32.500 0.019 0.000 1.002 4 K HN 0.215 8.474 8.250 0.014 0.000 0.469 5 K N 0.039 120.454 120.400 0.026 0.000 1.956 5 K HA 0.315 4.654 4.320 0.032 0.000 0.245 5 K C -2.186 174.426 176.600 0.021 0.000 1.015 5 K CA -1.326 54.979 56.287 0.030 0.000 0.864 5 K CB 3.592 36.110 32.500 0.030 0.000 1.570 5 K HN 0.210 8.478 8.250 0.031 0.000 0.577 6 A N -1.133 121.703 122.820 0.026 0.000 2.374 6 A HA 0.580 4.936 4.320 -0.083 -0.086 0.305 6 A C -2.194 175.382 177.584 -0.012 0.000 1.053 6 A CA -0.845 51.163 52.037 -0.047 0.000 0.726 6 A CB 2.294 21.243 19.000 -0.085 0.000 1.229 6 A HN 0.140 8.322 8.150 0.054 0.000 0.431 7 V N 3.525 123.405 119.914 -0.057 0.000 2.444 7 V HA 0.435 4.691 4.120 0.015 -0.128 0.294 7 V C -1.424 174.589 176.094 -0.136 0.000 1.022 7 V CA -1.898 60.368 62.300 -0.057 0.000 0.850 7 V CB 3.134 34.922 31.823 -0.059 0.000 0.992 7 V HN 0.337 8.297 8.190 -0.081 0.181 0.426 8 L N 8.143 129.334 121.223 -0.053 0.000 2.363 8 L HA 0.292 4.777 4.340 0.030 -0.127 0.286 8 L C -1.268 175.556 176.870 -0.076 0.000 1.106 8 L CA -0.682 54.168 54.840 0.017 0.000 0.859 8 L CB 0.286 42.431 42.059 0.144 0.000 1.223 8 L HN 0.637 8.759 8.230 0.019 0.120 0.446 9 F N 8.192 128.149 119.950 0.012 0.000 2.439 9 F HA 0.147 4.815 4.527 0.002 -0.139 0.356 9 F C -0.680 175.137 175.800 0.027 0.000 1.161 9 F CA 0.225 58.229 58.000 0.008 0.000 1.151 9 F CB -0.297 38.695 39.000 -0.014 0.000 1.222 9 F HN 0.128 8.435 8.300 0.215 0.122 0.558 10 V N 2.519 122.547 119.914 0.189 0.000 3.126 10 V HA 0.986 5.348 4.120 0.143 -0.156 0.314 10 V C -1.331 174.844 176.094 0.135 0.000 1.138 10 V CA -2.393 59.992 62.300 0.141 0.000 1.034 10 V CB 4.499 36.378 31.823 0.093 0.000 1.075 10 V HN 0.840 9.106 8.190 0.128 0.000 0.442 11 C N 1.848 121.211 119.300 0.105 0.000 3.343 11 C HA 0.414 4.929 4.460 0.092 0.000 0.357 11 C C -2.084 172.947 174.990 0.067 0.000 1.965 11 C CA -0.654 58.417 59.018 0.089 0.000 1.798 11 C CB 2.279 30.071 27.740 0.087 0.000 2.074 11 C HN 0.464 8.751 8.230 0.096 0.000 0.575 12 L N -1.492 119.771 121.223 0.067 0.000 4.490 12 L HA 0.031 4.397 4.340 0.044 0.000 0.260 12 L C -0.938 175.973 176.870 0.069 0.000 1.063 12 L CA 0.491 55.362 54.840 0.052 0.000 1.242 12 L CB 1.783 43.864 42.059 0.036 0.000 1.990 12 L HN -0.011 8.265 8.230 0.077 0.000 0.614 13 G N 3.927 112.769 108.800 0.070 0.000 2.284 13 G HA2 -0.367 3.649 3.960 0.093 0.000 0.230 13 G HA3 -0.367 3.673 3.960 0.134 0.000 0.230 13 G C -0.278 174.697 174.900 0.124 0.000 1.021 13 G CA 0.108 45.272 45.100 0.106 0.000 0.619 13 G HN 0.813 9.141 8.290 0.063 0.000 0.510 14 N N -2.136 116.627 118.700 0.105 0.000 2.936 14 N HA -0.354 4.439 4.740 0.087 0.000 0.236 14 N C -0.849 174.721 175.510 0.099 0.000 0.930 14 N CA 1.854 54.961 53.050 0.095 0.000 0.966 14 N CB -0.588 37.954 38.487 0.091 0.000 1.090 14 N HN 0.397 8.742 8.380 0.096 0.093 0.592 15 I N -4.402 116.244 120.570 0.127 0.000 3.172 15 I HA -0.026 4.212 4.170 0.113 0.000 0.278 15 I C -0.255 175.930 176.117 0.113 0.000 1.174 15 I CA 0.975 62.357 61.300 0.137 0.000 1.445 15 I CB 1.594 39.722 38.000 0.213 0.000 1.175 15 I HN -0.326 7.881 8.210 0.143 0.088 0.447 16 C N -2.289 117.070 119.300 0.097 0.000 2.614 16 C HA 0.147 4.639 4.460 0.052 0.000 0.320 16 C C -1.450 173.556 174.990 0.027 0.000 1.200 16 C CA -1.416 57.625 59.018 0.038 0.000 1.700 16 C CB 3.746 31.456 27.740 -0.050 0.000 2.275 16 C HN -0.368 7.933 8.230 0.118 0.000 0.492 17 R N 0.206 120.708 120.500 0.005 0.000 3.209 17 R HA -0.385 3.950 4.340 -0.008 0.000 0.252 17 R C -1.521 174.808 176.300 0.049 0.000 0.958 17 R CA 1.278 57.386 56.100 0.013 0.000 0.651 17 R CB -1.819 28.490 30.300 0.015 0.000 1.142 17 R HN 0.119 8.388 8.270 -0.003 0.000 0.441 18 S N -4.905 110.809 115.700 0.024 0.000 6.009 18 S HA 0.153 4.686 4.470 0.105 0.000 0.104 18 S C -1.534 173.063 174.600 -0.005 0.000 1.171 18 S CA 1.408 59.640 58.200 0.053 0.000 1.364 18 S CB -0.171 63.080 63.200 0.084 0.000 1.747 18 S HN 0.111 8.415 8.310 -0.011 0.000 0.498 19 P HA -0.008 4.400 4.420 -0.021 0.000 0.233 19 P C -0.636 176.610 177.300 -0.089 0.000 1.167 19 P CA 1.708 64.791 63.100 -0.028 0.000 0.770 19 P CB 0.074 31.775 31.700 0.003 0.000 0.837 20 A N -3.768 118.980 122.820 -0.119 0.000 2.195 20 A HA 0.065 4.253 4.320 -0.219 0.000 0.210 20 A C 0.882 178.282 177.584 -0.306 0.000 1.165 20 A CA 0.892 52.803 52.037 -0.210 0.000 0.806 20 A CB -0.673 18.227 19.000 -0.166 0.000 0.847 20 A HN 0.128 8.167 8.150 -0.086 0.059 0.482 21 C N -0.308 118.799 119.300 -0.322 0.000 2.429 21 C HA -0.406 3.704 4.460 -0.583 0.000 0.277 21 C C 1.261 176.012 174.990 -0.399 0.000 1.262 21 C CA 3.884 62.573 59.018 -0.548 0.000 1.733 21 C CB -0.854 26.357 27.740 -0.881 0.000 2.010 21 C HN -0.419 7.500 8.230 -0.242 0.166 0.483 22 E N 0.600 120.647 120.200 -0.256 0.000 2.065 22 E HA -0.477 3.794 4.350 -0.131 0.000 0.201 22 E C 2.292 178.785 176.600 -0.178 0.000 1.016 22 E CA 3.353 59.653 56.400 -0.166 0.000 0.818 22 E CB -0.446 29.185 29.700 -0.114 0.000 0.749 22 E HN -0.039 8.191 8.360 -0.217 0.000 0.453 23 G N -1.556 107.111 108.800 -0.222 0.000 2.421 23 G HA2 -0.271 3.718 3.960 -0.172 0.000 0.216 23 G HA3 -0.271 3.512 3.960 -0.296 0.000 0.216 23 G C 1.181 175.921 174.900 -0.266 0.000 1.171 23 G CA 1.642 46.598 45.100 -0.241 0.000 0.775 23 G HN -0.110 8.040 8.290 -0.233 0.000 0.543 24 I N 3.058 123.417 120.570 -0.351 0.000 2.113 24 I HA -0.489 3.557 4.170 -0.207 0.000 0.242 24 I C 2.077 178.137 176.117 -0.094 0.000 1.064 24 I CA 4.167 65.331 61.300 -0.228 0.000 1.320 24 I CB 0.103 37.964 38.000 -0.231 0.000 1.028 24 I HN -0.117 7.791 8.210 -0.406 0.059 0.406 25 C N -2.061 117.167 119.300 -0.120 0.000 2.429 25 C HA -0.533 3.932 4.460 0.009 0.000 0.277 25 C C 2.012 176.987 174.990 -0.025 0.000 1.262 25 C CA 5.301 64.297 59.018 -0.037 0.000 1.733 25 C CB -0.552 27.169 27.740 -0.033 0.000 2.010 25 C HN 0.192 8.304 8.230 -0.196 0.000 0.483 26 R N -0.532 119.935 120.500 -0.054 0.000 2.103 26 R HA -0.425 3.915 4.340 -0.025 -0.015 0.242 26 R C 2.327 178.615 176.300 -0.021 0.000 1.142 26 R CA 3.974 60.051 56.100 -0.039 0.000 0.960 26 R CB -0.255 30.007 30.300 -0.063 0.000 0.858 26 R HN -0.131 8.024 8.270 -0.088 0.062 0.439 27 D N -3.461 116.926 120.400 -0.022 0.000 2.333 27 D HA -0.023 4.623 4.640 0.011 0.000 0.208 27 D C 1.363 177.687 176.300 0.040 0.000 0.984 27 D CA 1.812 55.820 54.000 0.014 0.000 0.873 27 D CB 0.139 40.956 40.800 0.029 0.000 0.935 27 D HN 0.023 8.360 8.370 -0.052 0.002 0.521 28 M N -2.475 117.149 119.600 0.041 0.000 2.334 28 M HA -0.113 4.410 4.480 0.070 0.000 0.266 28 M C -0.237 176.093 176.300 0.050 0.000 1.082 28 M CA 1.800 57.136 55.300 0.060 0.000 1.141 28 M CB 1.547 34.191 32.600 0.073 0.000 1.380 28 M HN -0.223 7.911 8.290 0.020 0.168 0.440 29 V N -11.416 108.520 119.914 0.037 0.000 4.235 29 V HA 0.159 4.299 4.120 0.033 0.000 0.562 29 V C -0.599 175.508 176.094 0.022 0.000 1.869 29 V CA -0.853 61.468 62.300 0.034 0.000 2.334 29 V CB 0.447 32.298 31.823 0.046 0.000 1.069 29 V HN 0.014 8.125 8.190 0.028 0.096 0.558 30 G N 0.692 109.500 108.800 0.013 0.000 2.273 30 G HA2 -0.348 3.740 3.960 -0.002 0.000 0.280 30 G HA3 -0.348 3.616 3.960 0.006 0.000 0.280 30 G C -0.412 174.490 174.900 0.002 0.000 1.047 30 G CA 0.397 45.500 45.100 0.004 0.000 0.869 30 G HN -0.304 7.921 8.290 0.013 0.073 0.502 31 D N -2.769 117.632 120.400 0.002 0.000 4.161 31 D HA -0.264 4.376 4.640 -0.001 0.000 0.246 31 D C -0.262 176.047 176.300 0.015 0.000 1.064 31 D CA 1.061 55.062 54.000 0.002 0.000 1.187 31 D CB 0.116 40.911 40.800 -0.009 0.000 0.871 31 D HN -0.463 7.844 8.370 0.002 0.063 0.413 32 K N 1.036 121.455 120.400 0.032 0.000 2.911 32 K HA 0.018 4.355 4.320 0.029 0.000 0.239 32 K C -0.522 176.100 176.600 0.038 0.000 1.090 32 K CA -0.736 55.574 56.287 0.038 0.000 1.225 32 K CB -1.108 31.425 32.500 0.055 0.000 1.087 32 K HN 0.214 8.488 8.250 0.040 0.000 0.464 33 L N -4.155 117.082 121.223 0.023 0.000 7.677 33 L HA -0.506 3.828 4.340 -0.009 0.000 0.053 33 L C -0.485 176.397 176.870 0.020 0.000 1.463 33 L CA 1.989 56.834 54.840 0.008 0.000 1.445 33 L CB -0.603 41.462 42.059 0.010 0.000 2.916 33 L HN -0.788 7.475 8.230 0.016 -0.024 1.186 34 I N -9.581 110.989 120.570 0.001 0.000 4.613 34 I HA -0.452 3.673 4.170 -0.050 0.015 0.257 34 I C -0.752 175.387 176.117 0.038 0.000 1.288 34 I CA 1.467 62.772 61.300 0.009 0.000 2.128 34 I CB -1.696 36.358 38.000 0.089 0.000 2.143 34 I HN -0.151 8.052 8.210 -0.013 0.000 0.442 35 I N 0.583 121.151 120.570 -0.002 0.000 2.276 35 I HA -0.020 4.278 4.170 0.214 0.000 0.290 35 I C -1.042 175.034 176.117 -0.069 0.000 1.109 35 I CA -0.159 61.170 61.300 0.048 0.000 1.229 35 I CB -0.489 37.516 38.000 0.008 0.000 1.452 35 I HN -0.541 7.573 8.210 -0.043 0.071 0.497 36 D N 8.718 129.077 120.400 -0.067 0.000 2.456 36 D HA 0.293 4.787 4.640 -0.243 0.000 0.287 36 D C -1.180 175.145 176.300 0.042 0.000 1.186 36 D CA -1.260 52.619 54.000 -0.201 0.000 0.916 36 D CB 0.832 41.253 40.800 -0.631 0.000 1.029 36 D HN 0.248 8.659 8.370 0.068 0.000 0.498 37 S N 1.475 117.221 115.700 0.077 0.000 2.533 37 S HA 0.098 4.921 4.470 0.193 -0.237 0.282 37 S C -1.078 173.588 174.600 0.109 0.000 1.304 37 S CA 0.626 58.898 58.200 0.120 0.000 1.063 37 S CB 0.400 63.639 63.200 0.064 0.000 0.881 37 S HN 0.114 8.444 8.310 0.034 0.000 0.493 38 A N 3.136 126.026 122.820 0.118 0.000 2.533 38 A HA 0.306 4.680 4.320 0.090 0.000 0.293 38 A C -2.585 175.049 177.584 0.084 0.000 1.228 38 A CA -0.985 51.109 52.037 0.096 0.000 0.689 38 A CB 3.089 22.146 19.000 0.096 0.000 1.303 38 A HN 0.491 8.620 8.150 0.137 0.103 0.444 39 A N -3.758 119.103 122.820 0.069 0.000 2.572 39 A HA 0.512 4.878 4.320 0.076 0.000 0.295 39 A C -0.698 176.924 177.584 0.063 0.000 1.072 39 A CA -0.571 51.509 52.037 0.072 0.000 0.691 39 A CB 2.353 21.401 19.000 0.079 0.000 1.291 39 A HN 0.015 8.200 8.150 0.058 0.000 0.404 40 T N -0.824 113.768 114.554 0.064 0.000 2.764 40 T HA -0.103 4.284 4.350 0.063 0.000 0.243 40 T C 0.985 175.729 174.700 0.074 0.000 1.065 40 T CA 1.072 63.209 62.100 0.062 0.000 1.219 40 T CB 0.223 69.123 68.868 0.052 0.000 0.918 40 T HN 0.059 8.337 8.240 0.063 0.000 0.409 41 S N 2.540 118.278 115.700 0.064 0.000 2.790 41 S HA 0.103 4.668 4.470 0.158 0.000 0.202 41 S C -0.809 173.922 174.600 0.218 0.000 1.383 41 S CA -1.129 57.139 58.200 0.114 0.000 1.026 41 S CB -0.358 62.814 63.200 -0.047 0.000 1.253 41 S HN -0.164 8.169 8.310 0.037 0.000 0.489 42 G N 1.842 110.767 108.800 0.208 0.000 2.369 42 G HA2 -0.138 3.916 3.960 0.157 0.000 0.287 42 G HA3 -0.138 3.902 3.960 0.133 0.000 0.287 42 G C -0.698 174.366 174.900 0.274 0.000 1.009 42 G CA 0.682 45.895 45.100 0.189 0.000 1.393 42 G HN -0.166 8.222 8.290 0.164 0.000 0.432 43 F N 2.880 122.821 119.950 -0.015 0.000 2.746 43 F HA 0.132 4.688 4.527 0.047 0.000 0.313 43 F C -0.484 175.439 175.800 0.206 0.000 1.095 43 F CA -0.191 57.822 58.000 0.021 0.000 1.224 43 F CB 2.417 41.361 39.000 -0.093 0.000 1.060 43 F HN -0.713 7.742 8.300 0.259 0.000 0.584 44 H N 1.517 120.685 119.070 0.163 0.000 2.725 44 H HA 0.237 4.927 4.556 0.069 -0.093 0.283 44 H C -1.863 173.509 175.328 0.073 0.000 1.110 44 H CA -1.087 55.019 56.048 0.095 0.000 1.289 44 H CB 0.253 30.076 29.762 0.103 0.000 1.400 44 H HN -0.168 8.274 8.280 0.269 0.000 0.493 45 V N 2.074 122.074 119.914 0.143 0.000 2.769 45 V HA 0.197 4.380 4.120 0.105 0.000 0.312 45 V C 1.190 177.315 176.094 0.051 0.000 1.061 45 V CA -1.415 60.937 62.300 0.086 0.000 0.931 45 V CB 2.141 33.994 31.823 0.050 0.000 1.010 45 V HN 0.014 8.272 8.190 0.113 0.000 0.433 46 G N 5.087 113.915 108.800 0.048 0.000 2.337 46 G HA2 -0.352 3.627 3.960 0.031 0.000 0.290 46 G HA3 -0.352 3.619 3.960 0.019 0.000 0.290 46 G C -0.325 174.589 174.900 0.023 0.000 1.003 46 G CA 1.666 46.784 45.100 0.030 0.000 0.825 46 G HN 0.567 8.891 8.290 0.056 0.000 0.509 47 Q N -3.790 116.028 119.800 0.030 0.000 2.093 47 Q HA 0.153 4.493 4.340 -0.001 0.000 0.217 47 Q C -0.602 175.415 176.000 0.028 0.000 0.785 47 Q CA -0.604 55.198 55.803 -0.002 0.000 1.038 47 Q CB 0.897 29.595 28.738 -0.067 0.000 1.190 47 Q HN 0.130 8.389 8.270 0.055 0.044 0.468 48 S N 0.731 116.487 115.700 0.093 0.000 2.759 48 S HA 0.421 5.031 4.470 0.232 0.000 0.310 48 S C -1.194 173.493 174.600 0.146 0.000 1.123 48 S CA -3.707 54.609 58.200 0.195 0.000 0.959 48 S CB 1.112 64.480 63.200 0.279 0.000 1.172 48 S HN -0.491 7.870 8.310 0.085 0.000 0.539 49 P HA -0.019 4.409 4.420 0.013 0.000 0.213 49 P C 0.238 177.554 177.300 0.027 0.000 1.170 49 P CA 1.465 64.605 63.100 0.066 0.000 0.889 49 P CB 0.408 32.156 31.700 0.079 0.000 0.782 50 D N -6.568 113.866 120.400 0.056 0.000 3.737 50 D HA -0.463 4.204 4.640 0.044 0.000 0.202 50 D C 1.525 177.792 176.300 -0.055 0.000 1.425 50 D CA 3.114 57.125 54.000 0.018 0.000 2.310 50 D CB -2.224 38.590 40.800 0.023 0.000 1.268 50 D HN 0.469 8.914 8.370 0.125 0.000 0.410 51 T N 0.897 115.405 114.554 -0.078 0.000 2.995 51 T HA -0.233 4.058 4.350 -0.098 0.000 0.269 51 T C 1.524 176.103 174.700 -0.201 0.000 1.091 51 T CA 3.428 65.459 62.100 -0.114 0.000 1.128 51 T CB -0.145 68.667 68.868 -0.092 0.000 0.891 51 T HN 0.457 8.572 8.240 -0.056 0.092 0.492 52 R N 1.499 121.827 120.500 -0.287 0.000 2.055 52 R HA -0.152 3.910 4.340 -0.463 0.000 0.228 52 R C 1.723 177.531 176.300 -0.819 0.000 1.143 52 R CA 3.301 59.053 56.100 -0.581 0.000 0.945 52 R CB -0.574 29.313 30.300 -0.688 0.000 0.841 52 R HN -0.154 7.956 8.270 -0.209 0.034 0.429 53 S N -1.875 113.395 115.700 -0.717 0.000 2.359 53 S HA -0.350 3.920 4.470 -0.334 0.000 0.224 53 S C 2.023 176.525 174.600 -0.162 0.000 1.035 53 S CA 4.111 62.141 58.200 -0.285 0.000 1.018 53 S CB -0.545 62.779 63.200 0.208 0.000 0.876 53 S HN -0.084 7.954 8.310 -0.453 0.000 0.448 54 Q N 0.437 120.153 119.800 -0.141 0.000 2.084 54 Q HA -0.306 3.967 4.340 -0.113 0.000 0.202 54 Q C 1.736 177.658 176.000 -0.130 0.000 0.978 54 Q CA 2.668 58.400 55.803 -0.118 0.000 0.844 54 Q CB -0.406 28.275 28.738 -0.095 0.000 0.898 54 Q HN -0.195 7.995 8.270 -0.133 0.000 0.426 55 K N -0.365 119.937 120.400 -0.165 0.000 1.978 55 K HA -0.328 3.927 4.320 -0.108 0.000 0.214 55 K C 2.214 178.747 176.600 -0.111 0.000 1.049 55 K CA 2.660 58.862 56.287 -0.142 0.000 0.939 55 K CB -0.972 31.416 32.500 -0.186 0.000 0.721 55 K HN -0.404 7.529 8.250 -0.204 0.195 0.441 56 V N 0.847 120.676 119.914 -0.141 0.000 2.453 56 V HA -0.429 3.676 4.120 -0.026 0.000 0.252 56 V C 1.636 177.761 176.094 0.052 0.000 1.068 56 V CA 2.797 65.075 62.300 -0.037 0.000 1.070 56 V CB -0.563 31.242 31.823 -0.029 0.000 0.664 56 V HN -0.189 7.851 8.190 -0.249 0.000 0.461 57 C N -0.561 118.736 119.300 -0.005 0.000 2.413 57 C HA -0.541 3.894 4.460 -0.041 0.000 0.277 57 C C 2.022 176.989 174.990 -0.038 0.000 1.228 57 C CA 5.361 64.336 59.018 -0.072 0.000 1.731 57 C CB -1.291 26.335 27.740 -0.189 0.000 2.042 57 C HN 0.060 8.147 8.230 -0.064 0.104 0.468 58 K N -1.511 118.860 120.400 -0.048 0.000 2.148 58 K HA -0.154 4.291 4.320 -0.036 -0.146 0.204 58 K C 2.433 179.043 176.600 0.016 0.000 1.050 58 K CA 3.028 59.299 56.287 -0.027 0.000 0.942 58 K CB -0.393 32.081 32.500 -0.045 0.000 0.724 58 K HN -0.036 8.100 8.250 -0.067 0.074 0.446 59 S N -2.538 113.176 115.700 0.023 0.000 2.522 59 S HA -0.113 4.366 4.470 0.016 0.000 0.227 59 S C 0.839 175.483 174.600 0.072 0.000 0.986 59 S CA 2.152 60.370 58.200 0.030 0.000 0.929 59 S CB 0.070 63.274 63.200 0.006 0.000 0.769 59 S HN -0.066 8.136 8.310 0.007 0.112 0.529 60 N N -0.624 118.175 118.700 0.166 0.000 2.460 60 N HA 0.114 4.905 4.740 0.085 0.000 0.193 60 N C -0.868 174.872 175.510 0.383 0.000 1.080 60 N CA 0.447 53.642 53.050 0.242 0.000 0.869 60 N CB 2.478 41.200 38.487 0.391 0.000 1.201 60 N HN -0.356 7.940 8.380 0.177 0.190 0.457 61 G N -0.373 108.670 108.800 0.405 0.000 2.329 61 G HA2 -0.183 3.851 3.960 0.124 0.000 0.234 61 G HA3 -0.183 3.986 3.960 0.349 0.000 0.234 61 G C -3.024 171.880 174.900 0.006 0.000 2.693 61 G CA 0.350 45.603 45.100 0.255 0.000 1.036 61 G HN 0.247 8.588 8.290 0.291 0.123 0.602 62 V N -0.538 119.298 119.914 -0.129 0.000 3.000 62 V HA 0.150 4.097 4.120 -0.289 0.000 0.300 62 V C -2.904 173.091 176.094 -0.165 0.000 1.251 62 V CA -0.712 61.418 62.300 -0.283 0.000 0.972 62 V CB 3.972 35.472 31.823 -0.539 0.000 1.065 62 V HN -0.885 7.272 8.190 -0.055 0.000 0.431 63 D N 2.779 123.091 120.400 -0.145 0.000 2.386 63 D HA 0.290 4.875 4.640 -0.092 0.000 0.247 63 D C -0.893 175.350 176.300 -0.095 0.000 1.336 63 D CA -0.891 53.050 54.000 -0.099 0.000 0.976 63 D CB 0.357 41.116 40.800 -0.068 0.000 1.257 63 D HN -0.149 8.122 8.370 -0.164 0.000 0.570 64 I N -1.185 119.330 120.570 -0.092 0.000 4.512 64 I HA 0.420 4.543 4.170 -0.078 0.000 0.215 64 I C -0.415 175.669 176.117 -0.055 0.000 1.360 64 I CA -1.370 59.884 61.300 -0.077 0.000 1.370 64 I CB 1.490 39.439 38.000 -0.085 0.000 1.496 64 I HN -0.180 7.974 8.210 -0.094 0.000 0.536 65 S N -0.860 114.813 115.700 -0.045 0.000 3.364 65 S HA -0.015 4.434 4.470 -0.034 0.000 0.257 65 S C -0.276 174.307 174.600 -0.027 0.000 1.098 65 S CA -0.081 58.099 58.200 -0.033 0.000 0.888 65 S CB 1.064 64.248 63.200 -0.027 0.000 0.925 65 S HN 0.229 8.512 8.310 -0.046 0.000 0.442 66 K N 0.224 120.609 120.400 -0.024 0.000 2.551 66 K HA 0.181 4.491 4.320 -0.017 0.000 0.269 66 K C -1.962 174.632 176.600 -0.011 0.000 0.949 66 K CA 0.294 56.572 56.287 -0.015 0.000 0.849 66 K CB 2.424 34.919 32.500 -0.009 0.000 1.411 66 K HN -0.315 7.919 8.250 -0.026 0.000 0.432 67 Q N 1.757 121.555 119.800 -0.003 0.000 2.290 67 Q HA 0.206 4.550 4.340 0.008 0.000 0.269 67 Q C -1.111 174.902 176.000 0.023 0.000 1.016 67 Q CA -0.350 55.458 55.803 0.009 0.000 0.754 67 Q CB 1.366 30.107 28.738 0.006 0.000 1.247 67 Q HN 0.365 8.633 8.270 -0.004 0.000 0.451 68 R N 0.864 121.382 120.500 0.030 0.000 2.508 68 R HA 0.210 4.576 4.340 0.043 0.000 0.283 68 R C -2.000 174.330 176.300 0.049 0.000 1.120 68 R CA -0.751 55.371 56.100 0.038 0.000 0.958 68 R CB 1.677 31.993 30.300 0.026 0.000 1.215 68 R HN 0.093 8.380 8.270 0.029 0.000 0.427 69 A N 3.434 126.293 122.820 0.064 0.000 2.451 69 A HA -0.072 4.591 4.320 0.075 -0.298 0.266 69 A C 0.297 177.916 177.584 0.058 0.000 1.119 69 A CA 0.005 52.086 52.037 0.074 0.000 0.786 69 A CB 0.357 19.418 19.000 0.102 0.000 1.061 69 A HN 0.374 8.566 8.150 0.069 0.000 0.503 70 R N 4.150 124.682 120.500 0.054 0.000 2.590 70 R HA 0.129 4.490 4.340 0.035 0.000 0.410 70 R C -0.432 175.896 176.300 0.047 0.000 1.010 70 R CA -1.265 54.861 56.100 0.042 0.000 1.155 70 R CB 0.577 30.899 30.300 0.037 0.000 1.455 70 R HN -0.122 8.378 8.270 0.060 -0.194 0.567 71 Q N -0.820 119.016 119.800 0.060 0.000 2.069 71 Q HA -0.326 4.059 4.340 0.074 0.000 0.056 71 Q C -2.086 173.942 176.000 0.046 0.000 1.379 71 Q CA 0.703 56.544 55.803 0.063 0.000 0.204 71 Q CB 0.248 29.026 28.738 0.067 0.000 4.410 71 Q HN -0.448 7.863 8.270 0.069 0.000 0.306 72 I N 0.140 120.731 120.570 0.036 0.000 3.078 72 I HA 0.198 4.377 4.170 0.016 0.000 0.318 72 I C -0.493 175.621 176.117 -0.006 0.000 1.016 72 I CA -0.726 60.577 61.300 0.005 0.000 1.130 72 I CB 1.673 39.654 38.000 -0.031 0.000 1.397 72 I HN -0.015 8.221 8.210 0.043 0.000 0.570 73 T N 2.666 117.197 114.554 -0.038 0.000 3.176 73 T HA 0.116 4.464 4.350 -0.004 0.000 0.263 73 T C -0.635 174.039 174.700 -0.043 0.000 1.021 73 T CA 0.274 62.357 62.100 -0.030 0.000 0.905 73 T CB 0.049 68.897 68.868 -0.034 0.000 1.057 73 T HN 0.082 8.282 8.240 -0.066 0.000 0.558 74 K N -4.087 116.269 120.400 -0.073 0.000 3.472 74 K HA -0.393 3.908 4.320 -0.033 0.000 0.315 74 K C -0.678 175.874 176.600 -0.080 0.000 1.320 74 K CA 1.587 57.862 56.287 -0.021 0.000 0.962 74 K CB -2.535 30.023 32.500 0.096 0.000 1.251 74 K HN 0.050 8.171 8.250 -0.096 0.072 0.443 75 A N -1.686 121.015 122.820 -0.198 0.000 2.081 75 A HA -0.049 4.201 4.320 -0.118 0.000 0.214 75 A C 0.950 178.248 177.584 -0.476 0.000 1.158 75 A CA 2.025 53.919 52.037 -0.238 0.000 0.724 75 A CB -0.352 18.515 19.000 -0.222 0.000 0.826 75 A HN -0.098 7.846 8.150 -0.196 0.088 0.463 76 D N -1.033 118.954 120.400 -0.688 0.000 2.254 76 D HA -0.328 3.390 4.640 -1.537 0.000 0.201 76 D C 1.727 177.674 176.300 -0.588 0.000 0.998 76 D CA 2.555 56.020 54.000 -0.891 0.000 0.885 76 D CB -1.196 39.209 40.800 -0.658 0.000 0.915 76 D HN 0.178 8.206 8.370 -0.570 0.000 0.460 77 F N -1.907 117.938 119.950 -0.175 0.000 2.325 77 F HA -0.088 4.404 4.527 -0.058 0.000 0.299 77 F C 0.876 176.612 175.800 -0.106 0.000 1.090 77 F CA 1.500 59.442 58.000 -0.096 0.000 1.392 77 F CB -0.215 38.746 39.000 -0.065 0.000 1.053 77 F HN -0.785 7.055 8.300 -0.707 0.036 0.521 78 S N -4.735 110.959 115.700 -0.009 0.000 2.701 78 S HA 0.070 4.546 4.470 0.010 0.000 0.242 78 S C 0.306 174.830 174.600 -0.127 0.000 1.025 78 S CA -0.222 57.959 58.200 -0.033 0.000 1.016 78 S CB 0.609 63.805 63.200 -0.005 0.000 0.977 78 S HN 0.238 8.322 8.310 -0.099 0.167 0.546 79 K N -0.332 119.870 120.400 -0.330 0.000 2.329 79 K HA 0.113 4.321 4.320 -0.186 0.000 0.198 79 K C -0.300 176.212 176.600 -0.147 0.000 1.085 79 K CA 0.695 56.720 56.287 -0.436 0.000 0.961 79 K CB 1.200 33.104 32.500 -0.993 0.000 0.971 79 K HN 0.090 7.901 8.250 -0.433 0.179 0.502 80 F N -3.509 116.438 119.950 -0.005 0.000 2.932 80 F HA 0.113 4.645 4.527 0.007 0.000 0.267 80 F C -0.102 175.707 175.800 0.015 0.000 1.396 80 F CA -1.335 56.666 58.000 0.002 0.000 0.988 80 F CB 1.020 40.013 39.000 -0.012 0.000 1.938 80 F HN -0.739 7.264 8.300 -0.494 0.000 0.471 81 D N -3.573 116.983 120.400 0.260 0.000 2.097 81 D HA 0.194 4.901 4.640 0.111 0.000 0.325 81 D C -1.242 175.124 176.300 0.110 0.000 1.087 81 D CA 0.980 55.060 54.000 0.133 0.000 0.917 81 D CB 4.031 44.886 40.800 0.090 0.000 1.784 81 D HN -0.346 8.214 8.370 0.317 0.000 0.532 82 V N -0.992 118.995 119.914 0.122 0.000 2.864 82 V HA 0.751 5.114 4.120 0.075 -0.198 0.314 82 V C -1.479 174.682 176.094 0.112 0.000 1.073 82 V CA -2.484 59.874 62.300 0.097 0.000 0.956 82 V CB 3.738 35.613 31.823 0.087 0.000 1.023 82 V HN 0.055 8.332 8.190 0.145 0.000 0.435 83 I N 3.267 123.897 120.570 0.101 0.000 2.439 83 I HA 0.152 4.438 4.170 0.026 -0.101 0.283 83 I C -2.561 173.557 176.117 0.002 0.000 1.023 83 I CA -0.898 60.435 61.300 0.055 0.000 1.100 83 I CB 2.698 40.760 38.000 0.103 0.000 1.238 83 I HN 0.649 8.924 8.210 0.110 0.000 0.445 84 A N 7.327 130.034 122.820 -0.188 0.000 2.301 84 A HA 0.992 5.455 4.320 -0.123 -0.217 0.312 84 A C -1.884 175.616 177.584 -0.140 0.000 1.182 84 A CA -2.421 49.431 52.037 -0.308 0.000 0.826 84 A CB 2.706 21.082 19.000 -1.040 0.000 1.134 84 A HN 0.446 8.307 8.150 -0.294 0.113 0.501 85 A N 2.008 124.823 122.820 -0.008 0.000 2.350 85 A HA 0.921 5.506 4.320 0.099 -0.205 0.324 85 A C -1.578 176.111 177.584 0.174 0.000 1.118 85 A CA -2.121 49.971 52.037 0.092 0.000 0.783 85 A CB 3.437 22.489 19.000 0.087 0.000 1.236 85 A HN 0.702 8.846 8.150 -0.009 0.000 0.457 86 L N 0.109 121.443 121.223 0.184 0.000 2.607 86 L HA 0.177 4.663 4.340 0.243 0.000 0.228 86 L C -1.618 175.313 176.870 0.102 0.000 1.123 86 L CA -0.292 54.652 54.840 0.173 0.000 0.890 86 L CB 0.532 42.672 42.059 0.136 0.000 1.103 86 L HN 0.433 8.758 8.230 0.159 0.000 0.468 87 D N -5.124 115.333 120.400 0.095 0.000 3.158 87 D HA 0.198 4.872 4.640 0.056 0.000 0.314 87 D C -0.946 175.393 176.300 0.066 0.000 1.308 87 D CA -1.584 52.455 54.000 0.065 0.000 1.001 87 D CB 1.974 42.803 40.800 0.050 0.000 1.389 87 D HN -0.557 7.803 8.370 0.106 0.073 0.595 88 Q N -0.953 118.877 119.800 0.049 0.000 2.532 88 Q HA 0.106 4.479 4.340 0.055 0.000 0.247 88 Q C 1.273 177.295 176.000 0.038 0.000 0.872 88 Q CA 2.404 58.235 55.803 0.046 0.000 0.963 88 Q CB 1.431 30.190 28.738 0.036 0.000 1.159 88 Q HN 0.377 8.671 8.270 0.040 0.000 0.598 89 S N 1.238 116.954 115.700 0.028 0.000 2.428 89 S HA -0.322 4.155 4.470 0.012 0.000 0.240 89 S C 1.703 176.321 174.600 0.029 0.000 1.036 89 S CA 2.901 61.112 58.200 0.018 0.000 1.009 89 S CB -0.983 62.220 63.200 0.006 0.000 0.803 89 S HN 0.204 8.530 8.310 0.026 0.000 0.486 90 I N 0.600 121.197 120.570 0.044 0.000 2.233 90 I HA -0.339 3.866 4.170 0.058 0.000 0.243 90 I C 1.561 177.720 176.117 0.070 0.000 1.093 90 I CA 3.541 64.877 61.300 0.061 0.000 1.380 90 I CB -0.231 37.812 38.000 0.071 0.000 1.067 90 I HN -0.243 7.957 8.210 0.046 0.037 0.413 91 L N -1.087 120.176 121.223 0.066 0.000 2.201 91 L HA -0.333 4.055 4.340 0.080 0.000 0.212 91 L C 2.035 178.933 176.870 0.047 0.000 1.105 91 L CA 3.029 57.908 54.840 0.065 0.000 0.775 91 L CB -0.363 41.733 42.059 0.061 0.000 0.913 91 L HN -0.401 7.795 8.230 0.063 0.072 0.440 92 S N -1.489 114.233 115.700 0.037 0.000 2.377 92 S HA -0.226 4.255 4.470 0.019 0.000 0.223 92 S C 1.113 175.725 174.600 0.020 0.000 1.030 92 S CA 3.237 61.450 58.200 0.022 0.000 0.970 92 S CB -0.113 63.097 63.200 0.016 0.000 0.830 92 S HN 0.096 8.318 8.310 0.038 0.111 0.473 93 D N 1.961 122.378 120.400 0.027 0.000 2.144 93 D HA -0.020 4.629 4.640 0.014 0.000 0.207 93 D C 2.491 178.820 176.300 0.049 0.000 0.970 93 D CA 2.310 56.327 54.000 0.027 0.000 0.853 93 D CB 0.257 41.071 40.800 0.023 0.000 1.007 93 D HN -0.163 8.226 8.370 0.032 0.000 0.469 94 I N 1.430 122.049 120.570 0.083 0.000 2.185 94 I HA -0.502 3.784 4.170 0.194 0.000 0.246 94 I C 0.142 176.296 176.117 0.061 0.000 1.088 94 I CA 3.524 64.912 61.300 0.146 0.000 1.347 94 I CB -0.024 38.097 38.000 0.202 0.000 1.041 94 I HN 0.363 8.517 8.210 0.079 0.104 0.415 95 N N -1.759 116.955 118.700 0.023 0.000 2.573 95 N HA -0.178 4.516 4.740 -0.077 0.000 0.187 95 N C 1.132 176.616 175.510 -0.043 0.000 1.107 95 N CA 1.997 55.027 53.050 -0.033 0.000 0.918 95 N CB -0.241 38.238 38.487 -0.013 0.000 0.966 95 N HN -0.383 8.013 8.380 0.040 0.008 0.448 96 S N -2.267 113.423 115.700 -0.017 0.000 2.478 96 S HA -0.058 4.397 4.470 -0.024 0.000 0.222 96 S C 0.398 174.983 174.600 -0.025 0.000 1.008 96 S CA 1.952 60.141 58.200 -0.018 0.000 0.928 96 S CB 0.743 63.942 63.200 -0.001 0.000 0.781 96 S HN 0.337 8.414 8.310 0.006 0.237 0.518 97 M N -2.804 116.781 119.600 -0.024 0.000 2.657 97 M HA 0.149 4.620 4.480 -0.015 0.000 0.262 97 M C -0.403 175.819 176.300 -0.130 0.000 1.213 97 M CA 0.452 55.737 55.300 -0.024 0.000 1.182 97 M CB 1.810 34.448 32.600 0.064 0.000 1.303 97 M HN -0.665 7.480 8.290 -0.010 0.139 0.501 98 K N 3.199 123.429 120.400 -0.283 0.000 2.477 98 K HA -0.161 3.587 4.320 -0.952 0.000 0.275 98 K C -0.672 175.744 176.600 -0.308 0.000 1.054 98 K CA -0.100 55.844 56.287 -0.572 0.000 1.135 98 K CB -0.674 31.471 32.500 -0.591 0.000 0.854 98 K HN -0.479 7.642 8.250 -0.215 0.000 0.484 99 P HA 0.092 4.445 4.420 -0.112 0.000 0.293 99 P C -0.720 176.499 177.300 -0.135 0.000 1.298 99 P CA -0.607 62.404 63.100 -0.147 0.000 0.757 99 P CB 0.583 32.221 31.700 -0.103 0.000 1.262 100 S N -3.763 111.884 115.700 -0.088 0.000 2.572 100 S HA 0.008 4.429 4.470 -0.082 0.000 0.228 100 S C -1.062 173.502 174.600 -0.060 0.000 0.963 100 S CA 0.619 58.775 58.200 -0.072 0.000 0.939 100 S CB 0.247 63.416 63.200 -0.052 0.000 0.804 100 S HN 0.033 8.300 8.310 -0.071 0.000 0.480 101 N N 2.055 120.717 118.700 -0.063 0.000 2.648 101 N HA 0.262 4.980 4.740 -0.037 0.000 0.261 101 N C -1.441 174.046 175.510 -0.039 0.000 1.138 101 N CA -0.231 52.794 53.050 -0.042 0.000 0.804 101 N CB 0.461 38.930 38.487 -0.030 0.000 1.237 101 N HN -0.231 8.022 8.380 -0.078 0.080 0.532 102 C N -1.628 117.649 119.300 -0.038 0.000 3.340 102 C HA 0.516 4.979 4.460 0.004 0.000 0.333 102 C C -0.876 174.114 174.990 -0.000 0.000 1.464 102 C CA -1.140 57.869 59.018 -0.014 0.000 1.337 102 C CB 3.456 31.170 27.740 -0.045 0.000 1.740 102 C HN 0.101 8.307 8.230 -0.041 0.000 0.450 103 R N -0.588 119.927 120.500 0.025 0.000 2.615 103 R HA 0.089 4.434 4.340 0.008 0.000 0.448 103 R C -1.454 174.871 176.300 0.041 0.000 1.009 103 R CA -0.340 55.773 56.100 0.022 0.000 1.111 103 R CB 0.331 30.643 30.300 0.019 0.000 1.461 103 R HN 0.568 8.867 8.270 0.047 0.000 0.587 104 A N 0.209 123.071 122.820 0.070 0.000 2.342 104 A HA 0.515 5.034 4.320 0.075 -0.153 0.323 104 A C -1.606 176.030 177.584 0.087 0.000 1.125 104 A CA -1.550 50.547 52.037 0.099 0.000 0.785 104 A CB 2.552 21.657 19.000 0.176 0.000 1.221 104 A HN -0.491 7.702 8.150 0.072 0.000 0.463 105 K N 2.842 123.275 120.400 0.055 0.000 2.123 105 K HA 0.346 4.684 4.320 0.031 0.000 0.248 105 K C -1.488 175.151 176.600 0.066 0.000 0.969 105 K CA -1.086 55.220 56.287 0.032 0.000 0.882 105 K CB 1.746 34.228 32.500 -0.031 0.000 1.080 105 K HN 0.161 8.436 8.250 0.042 0.000 0.441 106 V N -0.483 119.472 119.914 0.068 0.000 2.881 106 V HA 0.621 4.951 4.120 0.114 -0.141 0.316 106 V C -0.278 175.873 176.094 0.096 0.000 1.070 106 V CA -1.610 60.749 62.300 0.098 0.000 0.976 106 V CB 2.620 34.509 31.823 0.111 0.000 1.038 106 V HN -0.022 8.196 8.190 0.047 0.000 0.446 107 V N 0.390 120.384 119.914 0.134 0.000 2.777 107 V HA 0.423 4.627 4.120 0.141 0.000 0.306 107 V C -2.364 173.811 176.094 0.134 0.000 1.112 107 V CA -1.565 60.844 62.300 0.182 0.000 0.917 107 V CB 3.050 35.118 31.823 0.408 0.000 1.018 107 V HN 0.939 9.110 8.190 0.118 0.090 0.426 108 L N 5.358 126.658 121.223 0.128 0.000 2.334 108 L HA 0.205 4.613 4.340 0.113 0.000 0.277 108 L C -0.755 176.213 176.870 0.163 0.000 1.075 108 L CA -0.228 54.687 54.840 0.125 0.000 0.804 108 L CB 1.825 43.954 42.059 0.116 0.000 1.174 108 L HN 0.070 8.379 8.230 0.131 0.000 0.438 109 F N 5.931 125.901 119.950 0.034 0.000 2.208 109 F HA -0.027 4.515 4.527 0.024 0.000 0.282 109 F C 0.015 175.836 175.800 0.035 0.000 1.071 109 F CA -0.009 57.997 58.000 0.011 0.000 1.228 109 F CB 1.204 40.183 39.000 -0.036 0.000 1.088 109 F HN 0.606 9.071 8.300 0.275 0.000 0.512 110 N N -4.685 114.175 118.700 0.267 0.000 2.525 110 N HA 0.413 5.233 4.740 0.134 0.000 0.270 110 N C -3.266 172.293 175.510 0.081 0.000 1.321 110 N CA -2.392 50.730 53.050 0.118 0.000 0.797 110 N CB 0.458 38.948 38.487 0.004 0.000 1.529 110 N HN -0.462 8.076 8.380 0.263 0.000 0.491 111 P HA 0.251 4.701 4.420 0.049 0.000 0.275 111 P C -0.990 176.324 177.300 0.023 0.000 1.266 111 P CA -1.895 61.230 63.100 0.041 0.000 0.793 111 P CB -0.887 30.832 31.700 0.033 0.000 1.074 112 P HA 0.116 4.704 4.420 0.008 -0.163 0.238 112 P C -1.509 175.791 177.300 -0.000 0.000 1.714 112 P CA 0.230 63.336 63.100 0.010 0.000 0.908 112 P CB -1.881 29.826 31.700 0.012 0.000 1.893 113 N N -1.395 117.301 118.700 -0.006 0.000 2.128 113 N HA 0.001 4.732 4.740 -0.014 0.000 0.276 113 N C 0.984 176.478 175.510 -0.026 0.000 1.008 113 N CA 1.302 54.344 53.050 -0.013 0.000 0.762 113 N CB 1.860 40.344 38.487 -0.005 0.000 1.811 113 N HN 0.094 8.374 8.380 -0.005 0.097 0.722 114 G N 0.767 109.550 108.800 -0.029 0.000 2.552 114 G HA2 -0.194 3.740 3.960 -0.043 0.000 0.216 114 G HA3 -0.194 3.733 3.960 -0.055 0.000 0.216 114 G C 0.265 175.125 174.900 -0.067 0.000 1.240 114 G CA 1.661 46.732 45.100 -0.048 0.000 0.796 114 G HN -0.395 7.884 8.290 -0.018 0.000 0.568 115 V N -1.935 117.932 119.914 -0.077 0.000 2.247 115 V HA 0.195 4.260 4.120 -0.092 0.000 0.262 115 V C -1.480 174.566 176.094 -0.081 0.000 1.096 115 V CA -2.391 59.856 62.300 -0.089 0.000 0.895 115 V CB -1.455 30.303 31.823 -0.109 0.000 1.141 115 V HN -0.672 7.475 8.190 -0.071 0.000 0.478 116 D N 5.538 125.888 120.400 -0.082 0.000 2.361 116 D HA -0.182 4.425 4.640 -0.055 0.000 0.239 116 D C -1.165 175.054 176.300 -0.135 0.000 1.200 116 D CA 0.889 54.840 54.000 -0.081 0.000 0.915 116 D CB 2.333 43.092 40.800 -0.069 0.000 1.170 116 D HN -0.220 8.103 8.370 -0.079 0.000 0.444 117 D N 0.817 121.148 120.400 -0.116 0.000 2.683 117 D HA 0.344 4.786 4.640 -0.330 0.000 0.309 117 D C -1.886 174.294 176.300 -0.200 0.000 1.238 117 D CA -3.051 50.830 54.000 -0.199 0.000 0.936 117 D CB 0.660 41.421 40.800 -0.065 0.000 1.001 117 D HN 0.106 8.439 8.370 -0.060 0.000 0.505 118 P HA -0.009 4.422 4.420 0.018 0.000 0.274 118 P C -1.844 175.287 177.300 -0.281 0.000 1.246 118 P CA -0.083 62.929 63.100 -0.147 0.000 0.795 118 P CB 0.894 32.513 31.700 -0.135 0.000 1.006 119 Y N -1.291 119.028 120.300 0.032 0.000 2.605 119 Y HA -0.102 4.531 4.550 0.139 0.000 0.343 119 Y C -0.735 175.371 175.900 0.344 0.000 1.036 119 Y CA -0.153 58.058 58.100 0.184 0.000 1.065 119 Y CB 2.399 41.002 38.460 0.238 0.000 1.288 119 Y HN -0.428 7.996 8.280 0.240 0.000 0.481 120 Y N -2.090 118.383 120.300 0.288 0.000 3.978 120 Y HA -0.308 4.349 4.550 0.178 0.000 0.219 120 Y C -0.993 174.993 175.900 0.143 0.000 1.153 120 Y CA 0.474 58.686 58.100 0.187 0.000 1.718 120 Y CB -1.541 37.007 38.460 0.147 0.000 1.541 120 Y HN 0.262 8.880 8.280 0.562 0.000 0.640 121 S N -2.584 113.269 115.700 0.255 0.000 2.800 121 S HA 0.103 4.665 4.470 0.154 0.000 0.293 121 S C -1.276 173.461 174.600 0.228 0.000 1.209 121 S CA -1.020 57.289 58.200 0.182 0.000 0.884 121 S CB 1.427 64.707 63.200 0.133 0.000 1.244 121 S HN -0.435 8.008 8.310 0.283 0.037 0.540 122 S N -0.417 115.384 115.700 0.169 0.000 2.293 122 S HA 0.220 4.980 4.470 0.484 0.000 0.154 122 S C -1.336 173.332 174.600 0.113 0.000 1.602 122 S CA 0.072 58.412 58.200 0.233 0.000 1.260 122 S CB 0.296 63.590 63.200 0.156 0.000 1.270 122 S HN 0.099 8.478 8.310 0.114 0.000 0.416 123 D N 2.724 123.145 120.400 0.035 0.000 2.415 123 D HA 0.054 4.701 4.640 0.011 0.000 0.269 123 D C 0.406 176.671 176.300 -0.058 0.000 1.099 123 D CA 0.606 54.600 54.000 -0.011 0.000 0.865 123 D CB 2.185 42.971 40.800 -0.024 0.000 1.359 123 D HN 0.106 8.464 8.370 -0.021 0.000 0.506 124 G N -0.714 107.991 108.800 -0.158 0.000 2.673 124 G HA2 -0.005 3.882 3.960 -0.121 0.000 0.208 124 G HA3 -0.005 3.976 3.960 -0.284 -0.192 0.208 124 G C 1.195 176.009 174.900 -0.142 0.000 1.128 124 G CA 0.301 45.284 45.100 -0.195 0.000 0.805 124 G HN 0.023 8.169 8.290 -0.240 0.000 0.526 125 F N 2.256 122.171 119.950 -0.058 0.000 2.045 125 F HA -0.121 4.378 4.527 -0.047 0.000 0.297 125 F C -0.480 175.323 175.800 0.005 0.000 1.114 125 F CA 3.810 61.787 58.000 -0.038 0.000 1.207 125 F CB -2.499 36.474 39.000 -0.045 0.000 0.964 125 F HN 0.091 8.150 8.300 -0.402 0.000 0.486 126 P HA -0.202 4.286 4.420 0.112 0.000 0.212 126 P C 1.571 178.872 177.300 0.001 0.000 1.179 126 P CA 3.208 66.359 63.100 0.086 0.000 0.898 126 P CB -0.398 31.329 31.700 0.045 0.000 0.775 127 T N 0.338 114.878 114.554 -0.024 0.000 2.685 127 T HA -0.490 3.806 4.350 -0.090 0.000 0.268 127 T C 1.843 176.500 174.700 -0.072 0.000 1.034 127 T CA 4.635 66.694 62.100 -0.067 0.000 1.149 127 T CB -0.338 68.492 68.868 -0.063 0.000 0.860 127 T HN -0.503 7.732 8.240 -0.008 0.000 0.449 128 M N 1.588 121.164 119.600 -0.040 0.000 2.443 128 M HA -0.540 3.890 4.480 -0.083 0.000 0.267 128 M C 1.062 177.377 176.300 0.025 0.000 1.069 128 M CA 3.847 59.126 55.300 -0.035 0.000 1.085 128 M CB 0.054 32.644 32.600 -0.017 0.000 1.243 128 M HN 0.475 8.604 8.290 -0.033 0.142 0.464 129 F N 0.958 120.856 119.950 -0.087 0.000 2.043 129 F HA -0.492 3.960 4.527 -0.126 0.000 0.297 129 F C 1.269 177.004 175.800 -0.109 0.000 1.118 129 F CA 1.759 59.700 58.000 -0.098 0.000 1.202 129 F CB -1.096 37.870 39.000 -0.056 0.000 0.965 129 F HN -0.806 7.637 8.300 0.238 0.000 0.482 130 A N -3.009 119.548 122.820 -0.437 0.000 2.042 130 A HA -0.448 3.378 4.320 -0.823 0.000 0.222 130 A C 2.527 179.947 177.584 -0.273 0.000 1.167 130 A CA 3.079 54.802 52.037 -0.524 0.000 0.649 130 A CB -1.296 17.496 19.000 -0.347 0.000 0.809 130 A HN 0.156 8.140 8.150 -0.277 0.000 0.457 131 S N -0.771 114.812 115.700 -0.195 0.000 2.310 131 S HA -0.192 4.159 4.470 -0.199 0.000 0.205 131 S C 1.386 175.790 174.600 -0.327 0.000 1.020 131 S CA 3.710 61.774 58.200 -0.227 0.000 0.939 131 S CB 0.463 63.530 63.200 -0.222 0.000 0.919 131 S HN -0.176 7.861 8.310 -0.151 0.183 0.501 132 I N 0.953 121.294 120.570 -0.382 0.000 2.367 132 I HA -0.457 2.919 4.170 -1.323 0.000 0.256 132 I C 0.869 176.897 176.117 -0.149 0.000 1.132 132 I CA 2.859 63.843 61.300 -0.527 0.000 1.397 132 I CB 0.117 37.969 38.000 -0.248 0.000 1.074 132 I HN -0.170 7.873 8.210 -0.278 0.000 0.435 133 S N 0.108 115.807 115.700 -0.001 0.000 2.370 133 S HA -0.086 4.477 4.470 0.156 0.000 0.214 133 S C 1.949 176.575 174.600 0.043 0.000 1.033 133 S CA 2.724 60.993 58.200 0.116 0.000 0.941 133 S CB 0.625 63.982 63.200 0.262 0.000 0.886 133 S HN 0.294 8.544 8.310 -0.018 0.049 0.521 134 K N 1.383 121.750 120.400 -0.054 0.000 2.286 134 K HA -0.194 4.115 4.320 -0.018 0.000 0.203 134 K C 1.898 178.520 176.600 0.037 0.000 1.045 134 K CA 2.235 58.502 56.287 -0.032 0.000 0.935 134 K CB -0.643 31.805 32.500 -0.087 0.000 0.737 134 K HN -0.129 7.925 8.250 -0.129 0.118 0.460 135 E N -3.473 116.758 120.200 0.051 0.000 2.548 135 E HA 0.169 4.643 4.350 0.206 0.000 0.206 135 E C -0.066 176.842 176.600 0.514 0.000 1.005 135 E CA -0.436 56.099 56.400 0.225 0.000 0.951 135 E CB 0.399 30.169 29.700 0.117 0.000 1.035 135 E HN -0.124 8.164 8.360 -0.038 0.050 0.470 136 M N -1.702 118.136 119.600 0.397 0.000 2.561 136 M HA -0.021 4.810 4.480 0.585 0.000 0.238 136 M C 1.128 177.609 176.300 0.302 0.000 1.131 136 M CA -0.091 55.469 55.300 0.434 0.000 1.046 136 M CB 0.293 33.065 32.600 0.287 0.000 1.532 136 M HN 0.203 8.413 8.290 0.231 0.218 0.497 137 K N 0.308 120.849 120.400 0.235 0.000 2.141 137 K HA 0.215 4.629 4.320 0.157 0.000 0.202 137 K C -1.517 175.179 176.600 0.160 0.000 1.045 137 K CA 4.247 60.634 56.287 0.168 0.000 0.971 137 K CB -1.374 31.198 32.500 0.119 0.000 0.795 137 K HN -0.316 8.005 8.250 0.227 0.065 0.459 138 P HA -0.069 4.410 4.420 0.098 0.000 0.245 138 P C -0.790 176.599 177.300 0.149 0.000 1.212 138 P CA 1.405 64.589 63.100 0.140 0.000 0.774 138 P CB -0.330 31.456 31.700 0.142 0.000 0.999 139 F N -2.416 117.521 119.950 -0.021 0.000 2.490 139 F HA 0.100 4.537 4.527 -0.151 0.000 0.280 139 F C -0.049 175.613 175.800 -0.230 0.000 1.030 139 F CA 0.953 58.830 58.000 -0.206 0.000 1.367 139 F CB 1.286 40.029 39.000 -0.429 0.000 1.131 139 F HN -0.748 7.639 8.300 0.305 0.095 0.632 140 L N 0.333 121.613 121.223 0.095 0.000 2.049 140 L HA -0.274 3.974 4.340 -0.154 0.000 0.203 140 L C 1.624 178.498 176.870 0.006 0.000 1.074 140 L CA 3.333 58.189 54.840 0.027 0.000 0.749 140 L CB 0.119 42.313 42.059 0.225 0.000 0.907 140 L HN -0.729 7.707 8.230 0.343 0.000 0.439 141 T N -0.833 113.750 114.554 0.048 0.000 2.792 141 T HA -0.414 3.986 4.350 0.036 -0.029 0.268 141 T C 2.398 177.101 174.700 0.006 0.000 1.059 141 T CA 4.184 66.304 62.100 0.033 0.000 1.136 141 T CB -0.546 68.350 68.868 0.047 0.000 0.846 141 T HN -0.532 7.761 8.240 0.089 0.000 0.489 142 E N -1.644 118.544 120.200 -0.019 0.000 2.206 142 E HA -0.055 4.282 4.350 -0.021 0.000 0.195 142 E C 1.004 177.571 176.600 -0.055 0.000 0.935 142 E CA 1.130 57.512 56.400 -0.031 0.000 0.875 142 E CB 0.263 29.950 29.700 -0.023 0.000 0.841 142 E HN -0.090 8.205 8.360 -0.035 0.045 0.477 143 H N -0.582 118.292 119.070 -0.328 0.000 2.472 143 H HA -0.296 4.016 4.556 -0.406 0.000 0.296 143 H C 0.514 175.717 175.328 -0.210 0.000 1.120 143 H CA 2.464 58.275 56.048 -0.395 0.000 1.250 143 H CB 0.497 29.865 29.762 -0.657 0.000 1.366 143 H HN 0.082 8.112 8.280 -0.127 0.174 0.524 144 G N -4.323 104.454 108.800 -0.039 0.000 2.565 144 G HA2 -0.155 3.783 3.960 -0.037 0.000 0.229 144 G HA3 -0.155 3.771 3.960 -0.057 0.000 0.229 144 G C -2.034 172.863 174.900 -0.005 0.000 1.242 144 G CA -0.289 44.788 45.100 -0.037 0.000 1.055 144 G HN -0.571 7.662 8.290 -0.020 0.045 0.604 145 L N -0.093 121.133 121.223 0.006 0.000 1.589 145 L HA 0.251 4.601 4.340 0.017 0.000 0.094 145 L C -1.662 175.221 176.870 0.021 0.000 1.503 145 L CA 0.801 55.654 54.840 0.021 0.000 1.083 145 L CB 2.438 44.521 42.059 0.040 0.000 2.178 145 L HN -0.282 7.949 8.230 0.002 0.000 0.449 146 I N 0.000 120.586 120.570 0.027 0.000 2.984 146 I HA 0.000 4.183 4.170 0.022 0.000 0.288 146 I CA 0.000 61.316 61.300 0.027 0.000 1.566 146 I CB 0.000 38.022 38.000 0.037 0.000 1.214 146 I HN 0.000 8.229 8.210 0.033 0.000 0.494