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 1qwv_3_A DATA FIRST_RESID 1 DATA SEQUENCE SPEIMKNLSN NFGKAMDQcK DELSLPDSVV ADLYNFWKDD YVMTDRLAGc DATA SEQUENCE AINcLATKLD VVDPDGNLHH GNAKDFAMKH GADETMAQQL VDIIHGcEKS DATA SEQUENCE APPNDDKcMK TIDVAMcFKK EIHKLNWVPN MDLVIGEVLA EV 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 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 P HA 0.002 4.414 4.420 -0.014 0.000 0.223 2 P C 0.792 178.084 177.300 -0.014 0.000 1.151 2 P CA 1.377 64.468 63.100 -0.014 0.000 0.787 2 P CB 0.359 32.046 31.700 -0.021 0.000 0.788 3 E N -0.955 119.237 120.200 -0.012 0.000 2.026 3 E HA -0.305 4.033 4.350 -0.021 0.000 0.206 3 E C 1.838 178.435 176.600 -0.005 0.000 1.028 3 E CA 2.893 59.285 56.400 -0.013 0.000 0.845 3 E CB -0.878 28.815 29.700 -0.012 0.000 0.772 3 E HN 0.364 8.684 8.360 -0.012 0.033 0.462 4 I N -2.337 118.237 120.570 0.007 0.000 2.928 4 I HA -0.185 3.991 4.170 0.010 0.000 0.266 4 I C 0.786 176.916 176.117 0.021 0.000 1.234 4 I CA 0.386 61.696 61.300 0.016 0.000 1.483 4 I CB -0.007 38.012 38.000 0.032 0.000 1.097 4 I HN -0.257 7.959 8.210 0.010 0.000 0.455 5 M N -1.728 117.879 119.600 0.013 0.000 2.193 5 M HA -0.187 4.302 4.480 0.015 0.000 0.265 5 M C 0.531 176.831 176.300 -0.001 0.000 1.071 5 M CA 2.467 57.772 55.300 0.007 0.000 1.140 5 M CB 0.797 33.396 32.600 -0.003 0.000 1.369 5 M HN -0.896 7.249 8.290 0.008 0.150 0.423 6 K N -0.296 120.099 120.400 -0.008 0.000 2.220 6 K HA -0.135 4.176 4.320 -0.015 0.000 0.283 6 K C -0.976 175.622 176.600 -0.002 0.000 1.098 6 K CA -0.069 56.210 56.287 -0.014 0.000 0.928 6 K CB -0.426 32.056 32.500 -0.029 0.000 1.214 6 K HN -0.300 7.944 8.250 -0.010 0.000 0.442 7 N N 6.767 125.477 118.700 0.018 0.000 2.440 7 N HA -0.154 4.617 4.740 0.051 0.000 0.265 7 N C 1.302 176.843 175.510 0.052 0.000 1.239 7 N CA 0.168 53.247 53.050 0.047 0.000 0.909 7 N CB 0.634 39.160 38.487 0.064 0.000 1.066 7 N HN -0.251 8.138 8.380 0.016 0.000 0.474 8 L N 5.836 127.102 121.223 0.072 0.000 2.083 8 L HA -0.338 3.953 4.340 -0.081 0.000 0.209 8 L C 1.653 178.652 176.870 0.214 0.000 1.083 8 L CA 3.472 58.347 54.840 0.058 0.000 0.752 8 L CB 0.046 42.184 42.059 0.132 0.000 0.899 8 L HN 0.507 8.788 8.230 0.085 0.000 0.433 9 S N -1.892 113.987 115.700 0.298 0.000 2.399 9 S HA -0.455 4.333 4.470 0.530 0.000 0.231 9 S C 1.014 175.767 174.600 0.255 0.000 1.022 9 S CA 3.781 62.186 58.200 0.340 0.000 0.983 9 S CB -0.361 62.969 63.200 0.216 0.000 0.803 9 S HN -0.455 8.190 8.310 0.236 -0.193 0.480 10 N N 0.346 119.142 118.700 0.161 0.000 2.270 10 N HA -0.186 4.653 4.740 0.165 0.000 0.181 10 N C 1.786 177.347 175.510 0.085 0.000 1.016 10 N CA 2.719 55.847 53.050 0.130 0.000 0.870 10 N CB 0.130 38.676 38.487 0.098 0.000 0.979 10 N HN -0.482 7.858 8.380 0.136 0.122 0.431 11 N N 0.616 119.324 118.700 0.013 0.000 2.106 11 N HA -0.274 4.430 4.740 -0.059 0.000 0.188 11 N C 1.449 176.898 175.510 -0.101 0.000 1.029 11 N CA 2.205 55.196 53.050 -0.099 0.000 0.848 11 N CB -0.147 38.200 38.487 -0.233 0.000 1.007 11 N HN -0.456 7.835 8.380 0.017 0.099 0.423 12 F N -1.185 118.788 119.950 0.039 0.000 1.980 12 F HA -0.243 4.301 4.527 0.028 0.000 0.297 12 F C 1.628 177.455 175.800 0.046 0.000 1.225 12 F CA 2.150 60.174 58.000 0.041 0.000 1.176 12 F CB 0.189 39.222 39.000 0.054 0.000 0.961 12 F HN 0.021 8.268 8.300 -0.088 0.000 0.501 13 G N -2.885 106.091 108.800 0.294 0.000 2.341 13 G HA2 -0.463 3.607 3.960 0.184 0.000 0.292 13 G HA3 -0.463 3.594 3.960 0.162 0.000 0.292 13 G C -0.128 174.859 174.900 0.145 0.000 1.021 13 G CA 0.570 45.782 45.100 0.188 0.000 0.905 13 G HN -0.121 8.384 8.290 0.357 0.000 0.508 14 K N 0.107 120.598 120.400 0.151 0.000 1.985 14 K HA -0.265 4.115 4.320 0.100 0.000 0.210 14 K C -0.635 176.007 176.600 0.071 0.000 1.047 14 K CA 1.703 58.052 56.287 0.102 0.000 0.932 14 K CB 0.402 32.954 32.500 0.086 0.000 0.716 14 K HN 0.093 8.439 8.250 0.189 0.018 0.439 15 A N -2.029 120.829 122.820 0.063 0.000 2.569 15 A HA 0.217 4.571 4.320 0.056 0.000 0.282 15 A C -0.435 177.186 177.584 0.061 0.000 1.165 15 A CA -0.233 51.835 52.037 0.053 0.000 0.747 15 A CB 0.117 19.136 19.000 0.032 0.000 1.215 15 A HN -0.301 7.886 8.150 0.063 0.000 0.431 16 M N 3.909 123.561 119.600 0.087 0.000 2.394 16 M HA -0.223 4.311 4.480 0.091 0.000 0.264 16 M C 0.772 177.117 176.300 0.075 0.000 1.073 16 M CA 0.991 56.353 55.300 0.103 0.000 1.111 16 M CB -0.023 32.688 32.600 0.185 0.000 1.401 16 M HN 0.380 8.725 8.290 0.093 0.000 0.448 17 D N -2.120 118.318 120.400 0.062 0.000 2.190 17 D HA -0.336 4.337 4.640 0.054 0.000 0.200 17 D C 1.910 178.229 176.300 0.031 0.000 0.992 17 D CA 3.578 57.606 54.000 0.047 0.000 0.854 17 D CB -0.273 40.549 40.800 0.037 0.000 0.936 17 D HN 0.499 8.863 8.370 0.063 0.043 0.462 18 Q N -2.192 117.623 119.800 0.024 0.000 2.354 18 Q HA -0.015 4.331 4.340 0.010 0.000 0.203 18 Q C 2.247 178.251 176.000 0.007 0.000 0.933 18 Q CA 2.005 57.815 55.803 0.011 0.000 0.901 18 Q CB 0.496 29.235 28.738 0.002 0.000 1.007 18 Q HN -0.427 7.822 8.270 0.029 0.039 0.495 19 c N 1.378 119.986 118.600 0.014 0.000 2.475 19 c HA -0.113 4.457 4.570 0.000 0.000 0.279 19 c C 1.537 175.633 174.090 0.009 0.000 1.322 19 c CA 2.786 59.120 56.329 0.009 0.000 1.734 19 c CB -1.307 41.212 42.510 0.013 0.000 2.005 19 c HN -0.172 7.970 8.230 0.024 0.102 0.495 20 K N 1.085 121.497 120.400 0.020 0.000 2.009 20 K HA -0.357 3.971 4.320 0.013 0.000 0.210 20 K C 1.757 178.365 176.600 0.014 0.000 1.049 20 K CA 3.093 59.392 56.287 0.020 0.000 0.929 20 K CB -0.674 31.848 32.500 0.037 0.000 0.714 20 K HN 0.111 8.295 8.250 0.030 0.084 0.440 21 D N -2.819 117.589 120.400 0.013 0.000 2.103 21 D HA -0.204 4.442 4.640 0.010 0.000 0.199 21 D C 1.099 177.401 176.300 0.004 0.000 0.978 21 D CA 3.057 57.062 54.000 0.009 0.000 0.829 21 D CB 0.248 41.053 40.800 0.009 0.000 0.981 21 D HN -0.594 7.786 8.370 0.016 0.000 0.464 22 E N -1.329 118.872 120.200 0.002 0.000 2.150 22 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 22 E C 2.228 178.828 176.600 -0.001 0.000 0.985 22 E CA 1.529 57.928 56.400 -0.002 0.000 0.814 22 E CB 0.361 30.056 29.700 -0.008 0.000 0.752 22 E HN -0.502 7.860 8.360 0.003 0.000 0.466 23 L N -3.320 117.903 121.223 0.000 0.000 2.416 23 L HA 0.128 4.469 4.340 0.002 0.000 0.216 23 L C 0.281 177.152 176.870 0.001 0.000 1.098 23 L CA 0.224 55.064 54.840 0.000 0.000 0.840 23 L CB 0.371 42.429 42.059 -0.002 0.000 0.981 23 L HN -0.119 7.993 8.230 0.001 0.119 0.462 24 S N -2.735 112.966 115.700 0.002 0.000 3.797 24 S HA -0.359 4.189 4.470 0.006 -0.075 0.374 24 S C -0.387 174.214 174.600 0.002 0.000 0.970 24 S CA 0.319 58.522 58.200 0.004 0.000 1.177 24 S CB -0.956 62.246 63.200 0.003 0.000 0.891 24 S HN -0.544 7.616 8.310 0.003 0.151 0.491 25 L N 1.100 122.324 121.223 0.000 0.000 2.513 25 L HA 0.172 4.508 4.340 -0.007 0.000 0.272 25 L C -1.568 175.303 176.870 0.002 0.000 1.187 25 L CA -2.076 52.761 54.840 -0.005 0.000 0.895 25 L CB -0.918 41.131 42.059 -0.016 0.000 1.147 25 L HN -0.565 7.666 8.230 0.001 0.000 0.483 26 P HA 0.078 4.503 4.420 0.008 0.000 0.269 26 P C -0.006 177.300 177.300 0.009 0.000 1.215 26 P CA -0.359 62.744 63.100 0.005 0.000 0.780 26 P CB 0.939 32.641 31.700 0.003 0.000 0.898 27 D N 1.246 121.656 120.400 0.017 0.000 2.190 27 D HA -0.398 4.263 4.640 0.036 0.000 0.200 27 D C 1.564 177.881 176.300 0.029 0.000 0.992 27 D CA 3.609 57.626 54.000 0.029 0.000 0.854 27 D CB -0.525 40.293 40.800 0.030 0.000 0.936 27 D HN 0.314 8.694 8.370 0.016 0.000 0.462 28 S N -1.445 114.266 115.700 0.017 0.000 2.436 28 S HA -0.105 4.380 4.470 0.025 0.000 0.228 28 S C 1.593 176.196 174.600 0.004 0.000 1.014 28 S CA 2.557 60.765 58.200 0.014 0.000 0.950 28 S CB -0.517 62.686 63.200 0.005 0.000 0.784 28 S HN 0.216 8.502 8.310 0.013 0.031 0.504 29 V N 3.570 123.481 119.914 -0.005 0.000 2.346 29 V HA -0.374 3.733 4.120 -0.020 0.000 0.244 29 V C 1.239 177.307 176.094 -0.044 0.000 1.037 29 V CA 4.134 66.422 62.300 -0.020 0.000 1.029 29 V CB -0.065 31.747 31.823 -0.018 0.000 0.663 29 V HN -0.576 7.510 8.190 -0.002 0.103 0.454 30 V N -0.400 119.484 119.914 -0.051 0.000 2.594 30 V HA -0.509 3.483 4.120 -0.213 0.000 0.253 30 V C 0.788 176.818 176.094 -0.107 0.000 1.069 30 V CA 3.445 65.669 62.300 -0.127 0.000 1.082 30 V CB -0.220 31.564 31.823 -0.066 0.000 0.680 30 V HN -0.281 7.894 8.190 -0.025 0.000 0.469 31 A N -0.338 122.501 122.820 0.032 0.000 1.855 31 A HA -0.350 4.115 4.320 0.240 0.000 0.215 31 A C 1.048 178.694 177.584 0.102 0.000 1.191 31 A CA 3.247 55.357 52.037 0.122 0.000 0.613 31 A CB -0.828 18.231 19.000 0.099 0.000 0.829 31 A HN -0.507 7.644 8.150 0.027 0.016 0.442 32 D N -1.842 118.580 120.400 0.036 0.000 2.178 32 D HA -0.157 4.511 4.640 0.045 0.000 0.201 32 D C 2.858 179.182 176.300 0.040 0.000 0.980 32 D CA 2.609 56.621 54.000 0.020 0.000 0.842 32 D CB 0.242 41.015 40.800 -0.045 0.000 0.948 32 D HN -0.466 7.744 8.370 0.014 0.169 0.472 33 L N 1.278 122.485 121.223 -0.027 0.000 1.971 33 L HA -0.319 4.018 4.340 -0.005 0.000 0.215 33 L C 1.522 178.380 176.870 -0.021 0.000 1.072 33 L CA 3.088 57.877 54.840 -0.084 0.000 0.758 33 L CB 0.020 41.908 42.059 -0.284 0.000 0.889 33 L HN 0.551 8.631 8.230 -0.056 0.116 0.433 34 Y N -5.365 114.993 120.300 0.096 0.000 2.665 34 Y HA -0.151 4.456 4.550 0.094 0.000 0.320 34 Y C -0.136 175.848 175.900 0.142 0.000 1.204 34 Y CA -0.176 57.987 58.100 0.104 0.000 1.315 34 Y CB -1.626 36.888 38.460 0.091 0.000 1.033 34 Y HN -0.660 7.518 8.280 -0.170 0.000 0.509 35 N N 0.742 119.611 118.700 0.282 0.000 2.411 35 N HA -0.196 4.755 4.740 0.350 0.000 0.265 35 N C -0.103 175.582 175.510 0.293 0.000 1.266 35 N CA 0.664 53.903 53.050 0.316 0.000 0.889 35 N CB 0.117 38.783 38.487 0.298 0.000 1.069 35 N HN -0.744 7.576 8.380 0.223 0.194 0.476 36 F N 5.194 125.202 119.950 0.095 0.000 2.206 36 F HA -0.091 4.348 4.527 -0.147 0.000 0.298 36 F C 0.223 175.876 175.800 -0.244 0.000 1.090 36 F CA 1.897 59.759 58.000 -0.230 0.000 1.323 36 F CB 0.785 39.364 39.000 -0.701 0.000 1.028 36 F HN -0.120 8.457 8.300 0.462 0.000 0.492 37 W N -0.011 121.425 121.300 0.227 0.000 2.367 37 W HA 0.057 4.735 4.660 0.031 0.000 0.329 37 W C -0.598 176.018 176.519 0.161 0.000 1.066 37 W CA -1.171 56.261 57.345 0.144 0.000 1.435 37 W CB -0.877 28.703 29.460 0.200 0.000 1.296 37 W HN -0.364 8.502 8.180 0.752 -0.235 0.401 38 K N 5.923 126.433 120.400 0.185 0.000 2.121 38 K HA -0.042 4.401 4.320 0.206 0.000 0.235 38 K C 0.163 176.819 176.600 0.092 0.000 1.200 38 K CA 0.275 56.624 56.287 0.104 0.000 1.115 38 K CB -0.850 31.617 32.500 -0.055 0.000 1.474 38 K HN 0.415 8.676 8.250 0.018 0.000 0.295 39 D N 4.135 124.704 120.400 0.282 0.000 2.400 39 D HA -0.179 4.580 4.640 0.199 0.000 0.242 39 D C -0.532 175.818 176.300 0.083 0.000 1.077 39 D CA 0.813 54.962 54.000 0.249 0.000 0.943 39 D CB -0.125 40.907 40.800 0.386 0.000 0.882 39 D HN 0.011 8.672 8.370 0.551 0.039 0.529 40 D N -1.360 118.957 120.400 -0.138 0.000 2.708 40 D HA -0.355 4.126 4.640 -0.264 0.000 0.236 40 D C -1.400 174.827 176.300 -0.123 0.000 1.146 40 D CA 0.945 54.842 54.000 -0.171 0.000 0.662 40 D CB -1.342 39.428 40.800 -0.049 0.000 1.059 40 D HN -0.525 7.599 8.370 -0.203 0.124 0.428 41 Y N -6.106 114.213 120.300 0.032 0.000 2.344 41 Y HA 0.119 4.679 4.550 0.016 0.000 0.330 41 Y C -0.712 175.197 175.900 0.015 0.000 1.330 41 Y CA -1.406 56.709 58.100 0.024 0.000 1.479 41 Y CB 0.395 38.876 38.460 0.034 0.000 1.428 41 Y HN -0.595 7.128 8.280 -0.921 0.004 0.544 42 V N 1.327 121.402 119.914 0.269 0.000 2.407 42 V HA 0.100 4.281 4.120 0.102 0.000 0.278 42 V C -0.641 175.595 176.094 0.237 0.000 1.037 42 V CA -0.326 62.075 62.300 0.169 0.000 0.900 42 V CB 0.366 32.244 31.823 0.091 0.000 0.983 42 V HN 0.167 8.519 8.190 0.271 0.000 0.459 43 M N 8.155 127.872 119.600 0.196 0.000 2.522 43 M HA -0.111 4.517 4.480 0.246 0.000 0.333 43 M C -0.446 175.914 176.300 0.100 0.000 1.632 43 M CA 0.652 56.058 55.300 0.178 0.000 1.293 43 M CB -0.360 32.322 32.600 0.136 0.000 1.857 43 M HN 0.457 8.828 8.290 0.136 0.000 0.456 44 T N 3.320 117.919 114.554 0.076 0.000 3.010 44 T HA 0.056 4.432 4.350 0.043 0.000 0.252 44 T C -0.345 174.372 174.700 0.029 0.000 1.047 44 T CA 0.216 62.342 62.100 0.042 0.000 1.140 44 T CB 0.780 69.663 68.868 0.025 0.000 0.885 44 T HN -0.104 8.183 8.240 0.079 0.000 0.464 45 D N 0.970 121.385 120.400 0.025 0.000 2.308 45 D HA 0.041 4.688 4.640 0.011 0.000 0.251 45 D C 0.451 176.763 176.300 0.020 0.000 1.127 45 D CA 0.099 54.108 54.000 0.015 0.000 0.876 45 D CB 1.858 42.660 40.800 0.004 0.000 1.176 45 D HN -0.185 8.202 8.370 0.028 0.000 0.446 46 R N 3.878 124.387 120.500 0.015 0.000 2.115 46 R HA -0.168 4.184 4.340 0.020 0.000 0.226 46 R C 2.021 178.327 176.300 0.011 0.000 1.100 46 R CA 1.837 57.946 56.100 0.015 0.000 0.980 46 R CB -0.053 30.254 30.300 0.011 0.000 0.875 46 R HN 0.440 8.716 8.270 0.011 0.000 0.445 47 L N -2.549 118.678 121.223 0.006 0.000 2.362 47 L HA -0.038 4.303 4.340 0.001 0.000 0.219 47 L C 1.361 178.230 176.870 -0.003 0.000 1.134 47 L CA 1.431 56.271 54.840 -0.000 0.000 0.807 47 L CB -1.528 40.528 42.059 -0.005 0.000 0.927 47 L HN 0.313 8.845 8.230 0.005 -0.299 0.447 48 A N 0.272 123.096 122.820 0.007 0.000 1.850 48 A HA -0.160 4.155 4.320 -0.009 0.000 0.212 48 A C 1.621 179.218 177.584 0.022 0.000 1.208 48 A CA 2.762 54.806 52.037 0.012 0.000 0.609 48 A CB -0.466 18.555 19.000 0.035 0.000 0.860 48 A HN -0.492 7.481 8.150 0.013 0.185 0.448 49 G N -1.761 107.058 108.800 0.031 0.000 2.556 49 G HA2 -0.495 3.487 3.960 0.037 0.000 0.220 49 G HA3 -0.495 3.482 3.960 0.029 0.000 0.220 49 G C 1.104 176.017 174.900 0.023 0.000 1.156 49 G CA 2.607 47.725 45.100 0.030 0.000 0.766 49 G HN -0.491 7.821 8.290 0.037 0.000 0.583 50 c N 0.699 119.308 118.600 0.015 0.000 2.446 50 c HA -0.139 4.440 4.570 0.015 0.000 0.277 50 c C 2.644 176.741 174.090 0.013 0.000 1.275 50 c CA 1.765 58.102 56.329 0.013 0.000 1.727 50 c CB -2.039 40.476 42.510 0.008 0.000 2.010 50 c HN -0.300 7.934 8.230 0.013 0.005 0.486 51 A N 0.241 123.063 122.820 0.003 0.000 2.121 51 A HA -0.148 4.170 4.320 -0.002 0.000 0.218 51 A C 2.055 179.646 177.584 0.012 0.000 1.154 51 A CA 2.263 54.297 52.037 -0.005 0.000 0.679 51 A CB -0.761 18.215 19.000 -0.039 0.000 0.795 51 A HN -0.426 7.724 8.150 0.000 0.000 0.458 52 I N -2.522 118.064 120.570 0.026 0.000 2.248 52 I HA -0.445 3.754 4.170 0.047 0.000 0.248 52 I C -0.608 175.552 176.117 0.072 0.000 1.107 52 I CA 3.049 64.377 61.300 0.048 0.000 1.373 52 I CB 0.176 38.206 38.000 0.050 0.000 1.055 52 I HN -0.372 7.707 8.210 0.022 0.145 0.418 53 N N -3.200 115.537 118.700 0.062 0.000 2.726 53 N HA 0.305 5.106 4.740 0.102 0.000 0.253 53 N C -0.931 174.598 175.510 0.033 0.000 1.530 53 N CA -0.985 52.110 53.050 0.075 0.000 0.772 53 N CB -0.323 38.223 38.487 0.099 0.000 1.220 53 N HN -0.609 7.786 8.380 0.044 0.013 0.508 54 c N -1.533 117.081 118.600 0.023 0.000 2.469 54 c HA 0.148 4.716 4.570 -0.003 0.000 0.309 54 c C 1.076 175.150 174.090 -0.026 0.000 1.385 54 c CA -0.575 55.754 56.329 -0.001 0.000 1.890 54 c CB 0.663 43.174 42.510 0.002 0.000 2.245 54 c HN -0.406 7.845 8.230 0.036 0.000 0.530 55 L N 3.302 124.517 121.223 -0.014 0.000 2.017 55 L HA -0.296 4.015 4.340 -0.048 0.000 0.208 55 L C 1.465 178.264 176.870 -0.118 0.000 1.073 55 L CA 3.558 58.369 54.840 -0.048 0.000 0.745 55 L CB -0.316 41.733 42.059 -0.016 0.000 0.894 55 L HN 0.017 8.256 8.230 0.016 0.000 0.432 56 A N -4.463 118.292 122.820 -0.109 0.000 2.123 56 A HA -0.091 4.075 4.320 -0.256 0.000 0.214 56 A C 1.927 179.324 177.584 -0.311 0.000 1.152 56 A CA 2.744 54.676 52.037 -0.175 0.000 0.728 56 A CB -0.998 18.044 19.000 0.069 0.000 0.814 56 A HN 0.271 8.404 8.150 -0.028 0.000 0.464 57 T N 0.377 114.790 114.554 -0.235 0.000 2.937 57 T HA -0.184 3.920 4.350 -0.410 0.000 0.260 57 T C 1.314 175.889 174.700 -0.209 0.000 1.051 57 T CA 3.540 65.489 62.100 -0.251 0.000 1.141 57 T CB -0.107 68.704 68.868 -0.095 0.000 0.879 57 T HN -0.440 7.625 8.240 -0.135 0.094 0.459 58 K N -0.735 119.577 120.400 -0.147 0.000 2.283 58 K HA -0.207 4.033 4.320 -0.133 0.000 0.202 58 K C 1.872 178.388 176.600 -0.140 0.000 1.048 58 K CA 1.185 57.396 56.287 -0.127 0.000 0.948 58 K CB -0.415 32.035 32.500 -0.084 0.000 0.742 58 K HN -0.079 8.099 8.250 -0.120 0.000 0.458 59 L N -1.781 119.346 121.223 -0.160 0.000 1.948 59 L HA -0.210 4.060 4.340 -0.115 0.000 0.212 59 L C 0.716 177.502 176.870 -0.140 0.000 1.074 59 L CA 2.154 56.908 54.840 -0.143 0.000 0.753 59 L CB 0.453 42.416 42.059 -0.160 0.000 0.888 59 L HN -0.570 7.534 8.230 -0.177 0.020 0.432 60 D N -4.338 115.954 120.400 -0.180 0.000 2.530 60 D HA -0.000 4.535 4.640 -0.176 0.000 0.193 60 D C -1.964 174.206 176.300 -0.216 0.000 1.243 60 D CA 0.615 54.518 54.000 -0.161 0.000 0.803 60 D CB 1.887 42.641 40.800 -0.077 0.000 1.955 60 D HN -0.688 7.541 8.370 -0.235 0.000 0.529 61 V N 4.500 124.272 119.914 -0.236 0.000 5.311 61 V HA 0.248 4.292 4.120 -0.127 0.000 0.681 61 V C -2.958 173.069 176.094 -0.112 0.000 1.990 61 V CA -0.169 62.003 62.300 -0.213 0.000 3.447 61 V CB 1.111 32.673 31.823 -0.435 0.000 0.511 61 V HN 0.209 8.253 8.190 -0.244 0.000 0.580 62 V N -1.727 118.122 119.914 -0.108 0.000 2.417 62 V HA 0.502 4.639 4.120 0.029 0.000 0.291 62 V C -1.403 174.697 176.094 0.010 0.000 1.024 62 V CA -2.050 60.216 62.300 -0.057 0.000 0.861 62 V CB 2.158 33.902 31.823 -0.131 0.000 0.985 62 V HN -0.607 7.525 8.190 -0.097 0.000 0.436 63 D N 7.275 127.706 120.400 0.052 0.000 2.106 63 D HA 0.042 4.670 4.640 -0.021 0.000 0.203 63 D C -1.081 175.224 176.300 0.008 0.000 0.977 63 D CA 1.811 55.807 54.000 -0.006 0.000 0.844 63 D CB -0.473 40.271 40.800 -0.093 0.000 1.002 63 D HN 0.591 9.043 8.370 0.137 0.000 0.461 64 P HA 0.115 4.552 4.420 0.028 0.000 0.332 64 P C -0.537 176.778 177.300 0.026 0.000 1.348 64 P CA -0.637 62.486 63.100 0.039 0.000 0.840 64 P CB 0.837 32.580 31.700 0.070 0.000 2.049 65 D N -2.904 117.512 120.400 0.027 0.000 2.378 65 D HA -0.188 4.456 4.640 0.007 0.000 0.227 65 D C 0.512 176.816 176.300 0.007 0.000 1.012 65 D CA 1.199 55.207 54.000 0.014 0.000 0.905 65 D CB 0.096 40.904 40.800 0.014 0.000 0.895 65 D HN 0.107 8.498 8.370 0.035 0.000 0.532 66 G N -1.813 106.996 108.800 0.015 0.000 3.826 66 G HA2 -0.222 3.717 3.960 -0.036 0.000 0.194 66 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.194 66 G C -1.681 173.244 174.900 0.042 0.000 2.087 66 G CA -0.222 44.877 45.100 -0.002 0.000 1.230 66 G HN -0.109 8.092 8.290 0.032 0.108 0.393 67 N N 1.940 120.677 118.700 0.062 0.000 2.525 67 N HA -0.125 4.695 4.740 0.134 0.000 0.271 67 N C -0.209 175.382 175.510 0.134 0.000 1.194 67 N CA 0.094 53.205 53.050 0.101 0.000 0.964 67 N CB -0.014 38.507 38.487 0.056 0.000 1.126 67 N HN -0.168 8.236 8.380 0.041 0.000 0.452 68 L N -3.240 118.071 121.223 0.146 0.000 3.598 68 L HA -0.242 4.112 4.340 0.023 0.000 0.422 68 L C -0.387 176.589 176.870 0.177 0.000 1.262 68 L CA 0.614 55.512 54.840 0.097 0.000 0.889 68 L CB -2.331 39.767 42.059 0.065 0.000 1.857 68 L HN 0.438 8.766 8.230 0.163 0.000 0.858 69 H N -3.676 115.438 119.070 0.075 0.000 3.563 69 H HA -0.012 4.560 4.556 0.026 0.000 0.219 69 H C -0.765 174.592 175.328 0.049 0.000 1.771 69 H CA -1.152 54.917 56.048 0.035 0.000 1.458 69 H CB -2.149 27.601 29.762 -0.021 0.000 1.796 69 H HN 0.212 8.683 8.280 0.317 0.000 0.652 70 H N 0.794 119.807 119.070 -0.095 0.000 2.329 70 H HA -0.080 4.375 4.556 -0.167 0.000 0.306 70 H C 1.434 176.747 175.328 -0.026 0.000 1.062 70 H CA 1.962 57.952 56.048 -0.097 0.000 1.364 70 H CB -0.062 29.659 29.762 -0.068 0.000 1.409 70 H HN -0.051 8.361 8.280 0.310 0.053 0.519 71 G N -0.514 107.862 108.800 -0.706 0.000 2.480 71 G HA2 -0.456 3.326 3.960 -0.297 0.000 0.216 71 G HA3 -0.456 3.301 3.960 -0.502 -0.099 0.216 71 G C 0.669 175.480 174.900 -0.149 0.000 1.200 71 G CA 1.994 46.840 45.100 -0.424 0.000 0.782 71 G HN 0.551 8.053 8.290 -1.314 0.000 0.554 72 N N 0.592 119.232 118.700 -0.101 0.000 2.272 72 N HA -0.319 4.421 4.740 -0.000 0.000 0.185 72 N C 1.348 176.897 175.510 0.065 0.000 1.014 72 N CA 2.423 55.472 53.050 -0.001 0.000 0.870 72 N CB -0.999 37.497 38.487 0.016 0.000 0.975 72 N HN 0.144 8.533 8.380 -0.144 -0.096 0.433 73 A N -0.887 121.963 122.820 0.050 0.000 1.929 73 A HA -0.248 4.124 4.320 0.087 0.000 0.216 73 A C 1.837 179.492 177.584 0.119 0.000 1.176 73 A CA 2.961 55.047 52.037 0.081 0.000 0.628 73 A CB -0.335 18.675 19.000 0.016 0.000 0.816 73 A HN -0.625 7.393 8.150 0.004 0.134 0.444 74 K N -1.714 118.720 120.400 0.056 0.000 2.116 74 K HA -0.261 4.088 4.320 0.048 0.000 0.203 74 K C 2.131 178.749 176.600 0.029 0.000 1.052 74 K CA 3.170 59.482 56.287 0.041 0.000 0.952 74 K CB 0.018 32.533 32.500 0.025 0.000 0.729 74 K HN -0.564 7.697 8.250 0.019 0.000 0.446 75 D N -0.048 120.364 120.400 0.021 0.000 2.178 75 D HA -0.241 4.379 4.640 -0.033 0.000 0.202 75 D C 1.618 177.900 176.300 -0.030 0.000 0.974 75 D CA 3.372 57.365 54.000 -0.012 0.000 0.841 75 D CB 0.049 40.838 40.800 -0.018 0.000 0.953 75 D HN -0.120 8.259 8.370 0.015 0.000 0.478 76 F N 0.727 120.608 119.950 -0.116 0.000 2.126 76 F HA -0.515 3.837 4.527 -0.292 0.000 0.299 76 F C 1.195 176.905 175.800 -0.149 0.000 1.096 76 F CA 3.539 61.442 58.000 -0.162 0.000 1.255 76 F CB 0.032 39.004 39.000 -0.045 0.000 0.997 76 F HN -0.139 8.077 8.300 0.196 0.202 0.479 77 A N -1.188 121.645 122.820 0.023 0.000 1.969 77 A HA -0.271 4.012 4.320 -0.062 0.000 0.218 77 A C 1.687 179.206 177.584 -0.108 0.000 1.169 77 A CA 2.583 54.597 52.037 -0.038 0.000 0.635 77 A CB -0.379 18.642 19.000 0.034 0.000 0.810 77 A HN -0.425 7.738 8.150 0.156 0.080 0.445 78 M N -3.498 116.039 119.600 -0.105 0.000 2.319 78 M HA -0.153 4.493 4.480 -0.075 -0.210 0.265 78 M C 1.725 177.945 176.300 -0.135 0.000 1.068 78 M CA 3.235 58.477 55.300 -0.097 0.000 1.118 78 M CB 0.616 33.176 32.600 -0.068 0.000 1.395 78 M HN -0.450 7.676 8.290 -0.076 0.118 0.435 79 K N -4.698 115.548 120.400 -0.257 0.000 2.356 79 K HA -0.098 4.142 4.320 -0.135 0.000 0.195 79 K C 0.891 177.372 176.600 -0.198 0.000 1.037 79 K CA 0.726 56.845 56.287 -0.280 0.000 1.014 79 K CB 0.530 32.783 32.500 -0.411 0.000 0.815 79 K HN -0.077 7.977 8.250 -0.327 0.000 0.507 80 H N 0.662 119.590 119.070 -0.236 0.000 2.854 80 H HA 0.141 4.594 4.556 -0.173 0.000 0.275 80 H C -0.905 174.316 175.328 -0.178 0.000 1.198 80 H CA -0.953 54.947 56.048 -0.248 0.000 1.489 80 H CB 0.378 29.879 29.762 -0.434 0.000 1.519 80 H HN -0.587 7.323 8.280 -0.387 0.138 0.503 81 G N 2.796 111.593 108.800 -0.005 0.000 2.882 81 G HA2 -0.319 3.632 3.960 -0.014 0.000 0.198 81 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.198 81 G C -1.920 172.968 174.900 -0.020 0.000 1.977 81 G CA -0.220 44.872 45.100 -0.014 0.000 1.541 81 G HN 0.158 8.449 8.290 0.002 0.000 0.567 82 A N 5.313 128.115 122.820 -0.030 0.000 2.301 82 A HA 0.323 4.632 4.320 -0.019 0.000 0.298 82 A C -1.274 176.290 177.584 -0.034 0.000 1.185 82 A CA -1.281 50.738 52.037 -0.030 0.000 0.830 82 A CB 1.362 20.337 19.000 -0.042 0.000 1.112 82 A HN -0.025 8.101 8.150 -0.040 0.000 0.508 83 D N 4.879 125.265 120.400 -0.023 0.000 2.423 83 D HA 0.046 4.669 4.640 -0.028 0.000 0.255 83 D C 0.874 177.160 176.300 -0.023 0.000 1.174 83 D CA -1.216 52.771 54.000 -0.022 0.000 1.008 83 D CB 1.845 42.636 40.800 -0.015 0.000 1.101 83 D HN 0.018 8.378 8.370 -0.016 0.000 0.516 84 E N -1.709 118.479 120.200 -0.020 0.000 2.160 84 E HA -0.327 4.007 4.350 -0.027 0.000 0.195 84 E C 1.794 178.387 176.600 -0.012 0.000 0.991 84 E CA 3.344 59.733 56.400 -0.019 0.000 0.810 84 E CB -0.174 29.517 29.700 -0.014 0.000 0.742 84 E HN 0.427 8.776 8.360 -0.018 0.000 0.466 85 T N 0.433 114.985 114.554 -0.003 0.000 2.833 85 T HA -0.249 4.108 4.350 0.011 0.000 0.269 85 T C 1.818 176.532 174.700 0.023 0.000 1.054 85 T CA 3.591 65.697 62.100 0.011 0.000 1.135 85 T CB -0.131 68.745 68.868 0.013 0.000 0.869 85 T HN -0.037 8.545 8.240 -0.005 -0.344 0.466 86 M N -0.126 119.480 119.600 0.011 0.000 2.287 86 M HA -0.189 4.339 4.480 0.080 0.000 0.266 86 M C 1.711 177.974 176.300 -0.062 0.000 1.079 86 M CA 3.401 58.710 55.300 0.015 0.000 1.146 86 M CB 0.075 32.680 32.600 0.008 0.000 1.374 86 M HN -0.416 7.739 8.290 -0.001 0.134 0.435 87 A N -0.449 122.331 122.820 -0.068 0.000 1.933 87 A HA -0.301 3.933 4.320 -0.144 0.000 0.218 87 A C 2.165 179.691 177.584 -0.096 0.000 1.175 87 A CA 3.242 55.220 52.037 -0.099 0.000 0.628 87 A CB -0.969 17.991 19.000 -0.067 0.000 0.814 87 A HN 0.058 8.181 8.150 -0.044 0.000 0.444 88 Q N -3.215 116.556 119.800 -0.049 0.000 2.245 88 Q HA -0.230 4.079 4.340 -0.053 0.000 0.201 88 Q C 2.902 178.896 176.000 -0.010 0.000 0.955 88 Q CA 2.549 58.332 55.803 -0.033 0.000 0.870 88 Q CB -0.549 28.185 28.738 -0.007 0.000 0.945 88 Q HN 0.334 8.379 8.270 -0.031 0.207 0.461 89 Q N -1.294 118.527 119.800 0.036 0.000 2.331 89 Q HA -0.146 4.276 4.340 0.136 0.000 0.203 89 Q C 2.350 178.428 176.000 0.130 0.000 0.944 89 Q CA 1.401 57.304 55.803 0.166 0.000 0.892 89 Q CB -0.216 28.728 28.738 0.344 0.000 0.983 89 Q HN -0.415 7.782 8.270 0.029 0.091 0.482 90 L N 0.708 121.809 121.223 -0.203 0.000 2.102 90 L HA -0.094 3.781 4.340 -0.776 0.000 0.202 90 L C 1.033 177.740 176.870 -0.273 0.000 1.076 90 L CA 2.329 56.869 54.840 -0.500 0.000 0.761 90 L CB -0.003 41.681 42.059 -0.625 0.000 0.921 90 L HN -0.477 7.495 8.230 -0.176 0.153 0.444 91 V N -4.618 115.142 119.914 -0.257 0.000 2.392 91 V HA -0.538 3.333 4.120 -0.414 0.000 0.249 91 V C 1.319 177.083 176.094 -0.550 0.000 1.059 91 V CA 4.183 66.235 62.300 -0.413 0.000 1.051 91 V CB -0.648 30.974 31.823 -0.336 0.000 0.658 91 V HN 0.527 8.479 8.190 -0.212 0.111 0.455 92 D N -0.475 119.774 120.400 -0.251 0.000 2.117 92 D HA -0.250 4.294 4.640 -0.159 0.000 0.198 92 D C 1.803 178.072 176.300 -0.051 0.000 0.982 92 D CA 3.004 56.927 54.000 -0.128 0.000 0.828 92 D CB 0.078 40.866 40.800 -0.020 0.000 0.967 92 D HN -0.493 7.760 8.370 -0.161 0.021 0.464 93 I N -0.440 120.131 120.570 0.003 0.000 2.252 93 I HA -0.371 3.844 4.170 0.075 0.000 0.245 93 I C 2.025 178.162 176.117 0.034 0.000 1.102 93 I CA 1.918 63.260 61.300 0.069 0.000 1.385 93 I CB 0.007 38.128 38.000 0.202 0.000 1.064 93 I HN -0.930 7.287 8.210 0.011 0.000 0.414 94 I N 0.823 121.372 120.570 -0.035 0.000 2.163 94 I HA -0.720 3.468 4.170 0.030 0.000 0.243 94 I C 2.093 178.281 176.117 0.119 0.000 1.085 94 I CA 4.829 66.134 61.300 0.008 0.000 1.347 94 I CB -0.415 37.566 38.000 -0.033 0.000 1.044 94 I HN 0.412 8.559 8.210 -0.104 0.000 0.408 95 H N -1.666 117.413 119.070 0.014 0.000 2.395 95 H HA -0.185 4.374 4.556 0.005 0.000 0.299 95 H C 2.815 178.152 175.328 0.015 0.000 1.070 95 H CA 2.095 58.150 56.048 0.011 0.000 1.356 95 H CB 0.151 29.920 29.762 0.012 0.000 1.401 95 H HN -0.004 8.198 8.280 -0.129 0.000 0.524 96 G N -1.175 107.707 108.800 0.136 0.000 2.408 96 G HA2 -0.194 3.817 3.960 0.085 0.000 0.213 96 G HA3 -0.194 3.810 3.960 0.074 0.000 0.213 96 G C 0.677 175.616 174.900 0.065 0.000 1.177 96 G CA 1.482 46.634 45.100 0.087 0.000 0.802 96 G HN -0.308 7.929 8.290 0.107 0.117 0.533 97 c N -0.241 118.397 118.600 0.064 0.000 2.457 97 c HA -0.193 4.404 4.570 0.045 0.000 0.278 97 c C 1.654 175.772 174.090 0.047 0.000 1.309 97 c CA 2.047 58.407 56.329 0.053 0.000 1.735 97 c CB -1.865 40.679 42.510 0.058 0.000 1.992 97 c HN 0.560 8.711 8.230 0.070 0.120 0.493 98 E N 0.894 121.127 120.200 0.054 0.000 2.110 98 E HA -0.370 4.000 4.350 0.033 0.000 0.193 98 E C 2.004 178.623 176.600 0.031 0.000 0.988 98 E CA 3.086 59.511 56.400 0.041 0.000 0.804 98 E CB -0.261 29.468 29.700 0.048 0.000 0.745 98 E HN -0.148 8.253 8.360 0.068 0.000 0.458 99 K N 0.115 120.538 120.400 0.038 0.000 2.148 99 K HA -0.151 4.177 4.320 0.013 0.000 0.204 99 K C 1.210 177.823 176.600 0.021 0.000 1.050 99 K CA 2.084 58.386 56.287 0.025 0.000 0.942 99 K CB 0.070 32.588 32.500 0.031 0.000 0.724 99 K HN -0.512 7.701 8.250 0.057 0.071 0.446 100 S N -2.689 113.027 115.700 0.026 0.000 2.582 100 S HA 0.040 4.520 4.470 0.017 0.000 0.234 100 S C -1.148 173.464 174.600 0.019 0.000 0.961 100 S CA -0.403 57.810 58.200 0.021 0.000 0.953 100 S CB 0.642 63.856 63.200 0.024 0.000 0.800 100 S HN -0.416 7.797 8.310 0.034 0.118 0.471 101 A N 2.441 125.273 122.820 0.020 0.000 2.304 101 A HA 0.190 4.521 4.320 0.019 0.000 0.271 101 A C -2.398 175.194 177.584 0.012 0.000 1.091 101 A CA -1.535 50.512 52.037 0.017 0.000 0.812 101 A CB -0.485 18.526 19.000 0.019 0.000 1.056 101 A HN -0.793 7.171 8.150 0.021 0.199 0.489 102 P HA 0.147 4.571 4.420 0.007 0.000 0.266 102 P C -1.792 175.512 177.300 0.006 0.000 1.195 102 P CA -1.112 61.993 63.100 0.008 0.000 0.768 102 P CB -0.352 31.353 31.700 0.008 0.000 0.838 103 P HA -0.053 4.367 4.420 0.000 0.000 0.244 103 P C -1.776 175.525 177.300 0.001 0.000 1.723 103 P CA 0.228 63.328 63.100 0.001 0.000 1.110 103 P CB -1.301 30.399 31.700 0.000 0.000 1.972 104 N N 3.250 121.951 118.700 0.002 0.000 2.623 104 N HA 0.110 4.851 4.740 0.001 0.000 0.256 104 N C -1.813 173.697 175.510 -0.000 0.000 1.045 104 N CA -0.076 52.975 53.050 0.002 0.000 0.863 104 N CB 1.714 40.204 38.487 0.004 0.000 1.182 104 N HN 0.199 8.529 8.380 0.003 0.052 0.523 105 D N 3.143 123.542 120.400 -0.003 0.000 2.383 105 D HA -0.073 4.564 4.640 -0.006 0.000 0.245 105 D C -1.225 175.073 176.300 -0.004 0.000 1.263 105 D CA 0.899 54.895 54.000 -0.006 0.000 0.936 105 D CB 0.213 41.008 40.800 -0.008 0.000 1.053 105 D HN 0.211 8.579 8.370 -0.003 0.000 0.507 106 D N 6.548 126.946 120.400 -0.003 0.000 2.855 106 D HA 0.115 4.753 4.640 -0.003 0.000 0.241 106 D C -0.002 176.296 176.300 -0.003 0.000 1.277 106 D CA -0.496 53.502 54.000 -0.002 0.000 0.918 106 D CB 2.620 43.421 40.800 0.001 0.000 1.462 106 D HN -0.403 7.966 8.370 -0.003 0.000 0.559 107 K N 4.794 125.190 120.400 -0.006 0.000 2.044 107 K HA -0.438 3.873 4.320 -0.016 0.000 0.224 107 K C 0.986 177.583 176.600 -0.005 0.000 1.056 107 K CA 3.301 59.583 56.287 -0.010 0.000 0.962 107 K CB -0.025 32.470 32.500 -0.008 0.000 0.730 107 K HN 0.529 8.775 8.250 -0.006 0.000 0.453 108 c N -2.695 115.906 118.600 0.001 0.000 2.594 108 c HA 0.120 4.693 4.570 0.005 0.000 0.265 108 c C 1.896 175.992 174.090 0.010 0.000 1.351 108 c CA 0.420 56.752 56.329 0.006 0.000 1.744 108 c CB -1.506 41.009 42.510 0.008 0.000 1.890 108 c HN -0.252 8.095 8.230 0.001 -0.116 0.551 109 M N 1.879 121.484 119.600 0.009 0.000 2.132 109 M HA -0.291 4.198 4.480 0.015 0.000 0.263 109 M C 1.564 177.873 176.300 0.015 0.000 1.065 109 M CA 2.257 57.564 55.300 0.012 0.000 1.122 109 M CB -0.117 32.489 32.600 0.009 0.000 1.365 109 M HN -0.135 8.232 8.290 0.005 -0.074 0.411 110 K N -2.679 117.728 120.400 0.011 0.000 2.026 110 K HA -0.315 4.015 4.320 0.016 0.000 0.208 110 K C 2.099 178.711 176.600 0.020 0.000 1.048 110 K CA 3.709 60.004 56.287 0.014 0.000 0.929 110 K CB -0.947 31.558 32.500 0.008 0.000 0.713 110 K HN -0.296 7.958 8.250 0.007 0.000 0.439 111 T N -0.712 113.852 114.554 0.016 0.000 2.996 111 T HA -0.233 4.128 4.350 0.018 0.000 0.271 111 T C 1.752 176.468 174.700 0.027 0.000 1.126 111 T CA 3.168 65.279 62.100 0.018 0.000 1.103 111 T CB -0.187 68.688 68.868 0.011 0.000 0.870 111 T HN -0.306 7.940 8.240 0.011 0.000 0.528 112 I N 0.753 121.341 120.570 0.030 0.000 2.628 112 I HA -0.228 3.968 4.170 0.043 0.000 0.255 112 I C 0.636 176.778 176.117 0.041 0.000 1.119 112 I CA 2.399 63.722 61.300 0.038 0.000 1.448 112 I CB 0.220 38.243 38.000 0.038 0.000 1.133 112 I HN -0.543 7.494 8.210 0.025 0.188 0.438 113 D N 0.446 120.867 120.400 0.035 0.000 2.178 113 D HA -0.240 4.421 4.640 0.034 0.000 0.201 113 D C 2.474 178.801 176.300 0.045 0.000 0.980 113 D CA 4.178 58.199 54.000 0.035 0.000 0.842 113 D CB 0.266 41.083 40.800 0.028 0.000 0.948 113 D HN -0.553 7.835 8.370 0.030 0.000 0.472 114 V N -4.361 115.582 119.914 0.048 0.000 2.535 114 V HA -0.184 3.976 4.120 0.067 0.000 0.246 114 V C 1.260 177.409 176.094 0.091 0.000 1.045 114 V CA 3.081 65.418 62.300 0.062 0.000 1.058 114 V CB -0.424 31.428 31.823 0.047 0.000 0.689 114 V HN -0.265 7.936 8.190 0.040 0.013 0.461 115 A N 0.230 123.096 122.820 0.076 0.000 1.858 115 A HA -0.306 4.082 4.320 0.112 0.000 0.216 115 A C 1.831 179.506 177.584 0.152 0.000 1.190 115 A CA 3.153 55.255 52.037 0.107 0.000 0.617 115 A CB -0.585 18.456 19.000 0.069 0.000 0.827 115 A HN -0.475 7.635 8.150 0.055 0.073 0.443 116 M N -4.952 114.702 119.600 0.089 0.000 2.296 116 M HA -0.135 4.377 4.480 0.053 0.000 0.265 116 M C 1.648 177.977 176.300 0.047 0.000 1.064 116 M CA 1.953 57.286 55.300 0.056 0.000 1.109 116 M CB -1.225 31.392 32.600 0.029 0.000 1.396 116 M HN -0.061 8.271 8.290 0.071 0.000 0.430 117 c N -0.941 117.703 118.600 0.074 0.000 2.432 117 c HA -0.215 4.373 4.570 0.030 0.000 0.282 117 c C 1.619 175.768 174.090 0.097 0.000 1.388 117 c CA 3.029 59.397 56.329 0.066 0.000 1.777 117 c CB -2.554 39.998 42.510 0.070 0.000 1.882 117 c HN -0.269 7.895 8.230 0.082 0.115 0.520 118 F N 2.011 121.960 119.950 -0.001 0.000 2.149 118 F HA -0.319 4.211 4.527 0.005 0.000 0.294 118 F C 1.019 176.829 175.800 0.016 0.000 1.095 118 F CA 3.263 61.266 58.000 0.005 0.000 1.276 118 F CB 0.263 39.264 39.000 0.002 0.000 1.023 118 F HN -0.484 7.803 8.300 0.259 0.168 0.480 119 K N -0.479 119.808 120.400 -0.187 0.000 2.288 119 K HA -0.305 3.691 4.320 -0.540 0.000 0.201 119 K C 2.460 178.934 176.600 -0.210 0.000 1.048 119 K CA 2.329 58.450 56.287 -0.277 0.000 0.956 119 K CB -0.533 31.913 32.500 -0.091 0.000 0.746 119 K HN -0.501 7.803 8.250 0.091 0.000 0.461 120 K N -0.455 119.851 120.400 -0.156 0.000 2.009 120 K HA -0.312 3.898 4.320 -0.183 0.000 0.210 120 K C 2.175 178.732 176.600 -0.073 0.000 1.049 120 K CA 3.473 59.687 56.287 -0.123 0.000 0.929 120 K CB -0.388 32.070 32.500 -0.070 0.000 0.714 120 K HN -0.090 8.099 8.250 -0.102 0.000 0.440 121 E N -0.397 119.749 120.200 -0.090 0.000 2.038 121 E HA -0.279 4.050 4.350 -0.036 0.000 0.195 121 E C 2.459 178.988 176.600 -0.118 0.000 1.000 121 E CA 2.723 59.076 56.400 -0.078 0.000 0.803 121 E CB -0.411 29.259 29.700 -0.051 0.000 0.750 121 E HN -0.639 7.671 8.360 -0.082 0.000 0.448 122 I N -0.839 119.563 120.570 -0.279 0.000 2.315 122 I HA -0.449 3.590 4.170 -0.219 0.000 0.251 122 I C 1.056 177.134 176.117 -0.066 0.000 1.125 122 I CA 3.114 64.255 61.300 -0.264 0.000 1.392 122 I CB -0.409 37.265 38.000 -0.543 0.000 1.065 122 I HN 0.375 8.196 8.210 -0.456 0.116 0.424 123 H N -3.498 115.478 119.070 -0.156 0.000 2.428 123 H HA -0.190 4.321 4.556 -0.075 0.000 0.296 123 H C 2.962 178.248 175.328 -0.070 0.000 1.062 123 H CA 2.546 58.539 56.048 -0.092 0.000 1.350 123 H CB 0.427 30.141 29.762 -0.080 0.000 1.403 123 H HN -0.464 7.769 8.280 0.096 0.105 0.533 124 K N 0.419 120.845 120.400 0.043 0.000 2.167 124 K HA -0.130 4.191 4.320 0.001 0.000 0.203 124 K C 1.245 177.839 176.600 -0.011 0.000 1.052 124 K CA 1.091 57.381 56.287 0.005 0.000 0.956 124 K CB -0.319 32.181 32.500 0.001 0.000 0.735 124 K HN -0.653 7.523 8.250 0.039 0.098 0.451 125 L N -3.419 117.796 121.223 -0.014 0.000 2.711 125 L HA -0.112 4.231 4.340 0.006 0.000 0.242 125 L C -0.260 176.619 176.870 0.016 0.000 1.153 125 L CA -0.181 54.657 54.840 -0.003 0.000 0.898 125 L CB -1.230 40.821 42.059 -0.014 0.000 1.044 125 L HN -0.039 7.994 8.230 -0.023 0.183 0.437 126 N N -0.187 118.508 118.700 -0.008 0.000 2.374 126 N HA -0.195 4.587 4.740 0.071 0.000 0.241 126 N C 0.428 175.973 175.510 0.060 0.000 1.262 126 N CA 0.469 53.524 53.050 0.007 0.000 0.880 126 N CB 1.165 39.587 38.487 -0.109 0.000 1.105 126 N HN -0.873 7.268 8.380 -0.029 0.222 0.438 127 W N 2.757 124.025 121.300 -0.054 0.000 1.839 127 W HA 0.035 4.675 4.660 -0.032 0.000 0.489 127 W C -1.757 174.742 176.519 -0.033 0.000 0.789 127 W CA -1.709 55.613 57.345 -0.038 0.000 1.900 127 W CB -2.168 27.271 29.460 -0.035 0.000 1.773 127 W HN 0.175 8.643 8.180 0.480 0.000 0.251 128 V N 1.991 121.851 119.914 -0.090 0.000 2.604 128 V HA 0.452 4.405 4.120 -0.278 0.000 0.305 128 V C -2.240 173.818 176.094 -0.061 0.000 1.043 128 V CA -4.298 57.903 62.300 -0.165 0.000 0.888 128 V CB 1.340 33.061 31.823 -0.171 0.000 0.995 128 V HN -0.198 7.950 8.190 -0.010 0.037 0.429 129 P HA 0.273 4.694 4.420 0.002 0.000 0.280 129 P C -1.010 176.273 177.300 -0.028 0.000 1.300 129 P CA -0.303 62.783 63.100 -0.023 0.000 0.785 129 P CB 0.299 31.987 31.700 -0.021 0.000 0.874 130 N N 3.911 122.603 118.700 -0.014 0.000 2.491 130 N HA 0.092 4.819 4.740 -0.022 0.000 0.279 130 N C 0.349 175.854 175.510 -0.008 0.000 1.236 130 N CA -0.894 52.147 53.050 -0.014 0.000 0.982 130 N CB 1.772 40.254 38.487 -0.009 0.000 1.194 130 N HN 0.019 8.397 8.380 -0.004 0.000 0.582 131 M N -3.333 116.262 119.600 -0.008 0.000 2.682 131 M HA 0.042 4.519 4.480 -0.005 0.000 0.235 131 M C -0.863 175.436 176.300 -0.001 0.000 1.114 131 M CA 0.522 55.819 55.300 -0.005 0.000 1.053 131 M CB 0.083 32.680 32.600 -0.006 0.000 1.599 131 M HN 0.095 8.379 8.290 -0.009 0.000 0.520 132 D N 0.196 120.597 120.400 0.001 0.000 2.249 132 D HA -0.035 4.607 4.640 0.003 0.000 0.246 132 D C -1.245 175.059 176.300 0.006 0.000 1.114 132 D CA -0.451 53.551 54.000 0.004 0.000 0.854 132 D CB 0.824 41.627 40.800 0.005 0.000 1.132 132 D HN -0.369 7.901 8.370 -0.000 0.100 0.461 133 L N 3.172 124.399 121.223 0.007 0.000 2.325 133 L HA 0.342 4.689 4.340 0.010 0.000 0.281 133 L C -0.924 175.951 176.870 0.009 0.000 1.004 133 L CA -0.244 54.601 54.840 0.008 0.000 0.823 133 L CB 1.379 43.442 42.059 0.007 0.000 1.236 133 L HN 0.216 8.449 8.230 0.005 0.000 0.415 134 V N 3.695 123.616 119.914 0.011 0.000 2.350 134 V HA 0.338 4.463 4.120 0.009 0.000 0.285 134 V C -0.487 175.613 176.094 0.010 0.000 1.014 134 V CA -0.698 61.608 62.300 0.010 0.000 0.831 134 V CB 0.703 32.533 31.823 0.012 0.000 1.000 134 V HN 0.145 8.343 8.190 0.013 0.000 0.433 135 I N 6.807 127.382 120.570 0.009 0.000 2.337 135 I HA 0.171 4.346 4.170 0.009 0.000 0.285 135 I C 0.474 176.595 176.117 0.007 0.000 1.041 135 I CA -1.046 60.259 61.300 0.008 0.000 1.199 135 I CB -0.933 37.071 38.000 0.007 0.000 1.370 135 I HN 0.513 8.728 8.210 0.008 0.000 0.470 136 G N 7.359 116.164 108.800 0.007 0.000 2.621 136 G HA2 0.006 3.970 3.960 0.006 0.000 0.306 136 G HA3 0.006 3.970 3.960 0.006 0.000 0.306 136 G C -0.661 174.242 174.900 0.005 0.000 0.893 136 G CA -0.270 44.834 45.100 0.006 0.000 1.486 136 G HN 0.258 8.552 8.290 0.008 0.000 0.477 137 E N 6.049 126.252 120.200 0.005 0.000 2.366 137 E HA -0.032 4.320 4.350 0.004 0.000 0.266 137 E C -0.258 176.344 176.600 0.003 0.000 1.051 137 E CA -0.474 55.928 56.400 0.004 0.000 0.884 137 E CB 0.645 30.347 29.700 0.004 0.000 1.006 137 E HN -0.250 8.113 8.360 0.005 0.000 0.417 138 V N 2.902 122.817 119.914 0.003 0.000 2.487 138 V HA 0.231 4.353 4.120 0.002 0.000 0.298 138 V C -0.837 175.259 176.094 0.002 0.000 1.028 138 V CA -0.471 61.830 62.300 0.002 0.000 0.860 138 V CB 1.108 32.932 31.823 0.002 0.000 0.991 138 V HN 0.139 8.330 8.190 0.003 0.000 0.427 139 L N 6.893 128.117 121.223 0.002 0.000 2.372 139 L HA 0.356 4.697 4.340 0.001 0.000 0.273 139 L C -1.066 175.805 176.870 0.001 0.000 0.989 139 L CA 0.256 55.097 54.840 0.002 0.000 0.841 139 L CB 0.783 42.843 42.059 0.002 0.000 1.225 139 L HN 0.270 8.501 8.230 0.002 0.000 0.414 140 A N 5.602 128.422 122.820 0.001 0.000 2.578 140 A HA 0.383 4.704 4.320 0.001 0.000 0.255 140 A C -1.717 175.867 177.584 0.001 0.000 1.251 140 A CA -0.593 51.445 52.037 0.001 0.000 0.882 140 A CB 1.381 20.381 19.000 0.000 0.000 1.416 140 A HN 0.203 8.353 8.150 0.001 0.000 0.462 141 E N -0.205 119.996 120.200 0.000 0.000 2.207 141 E HA 0.324 4.675 4.350 0.000 0.000 0.270 141 E C -1.326 175.274 176.600 0.000 0.000 0.927 141 E CA -0.449 55.951 56.400 0.000 0.000 0.799 141 E CB 0.575 30.275 29.700 0.000 0.000 1.172 141 E HN 0.031 8.391 8.360 0.000 0.000 0.404 142 V N 0.000 119.914 119.914 0.000 0.000 2.409 142 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.823 31.823 0.000 0.000 1.184 142 V HN 0.000 8.190 8.190 0.000 0.000 0.556