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 1x02_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 4.276 4.320 -0.074 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 2 D N -0.712 119.666 120.400 -0.037 0.000 2.234 2 D HA -0.066 4.553 4.640 -0.034 0.000 0.205 2 D C 0.907 177.196 176.300 -0.019 0.000 0.962 2 D CA 1.292 55.275 54.000 -0.029 0.000 0.855 2 D CB 0.082 40.870 40.800 -0.021 0.000 0.951 2 D HN 0.082 8.432 8.370 -0.033 0.000 0.500 3 Q N -1.817 117.975 119.800 -0.013 0.000 2.247 3 Q HA -0.027 4.316 4.340 0.005 0.000 0.234 3 Q C -0.859 175.150 176.000 0.015 0.000 0.899 3 Q CA -0.691 55.115 55.803 0.004 0.000 0.951 3 Q CB -1.218 27.527 28.738 0.012 0.000 1.057 3 Q HN 0.226 8.463 8.270 -0.017 0.023 0.444 4 L N -1.336 119.884 121.223 -0.006 0.000 2.913 4 L HA 0.267 4.639 4.340 0.054 0.000 0.283 4 L C -0.820 176.045 176.870 -0.009 0.000 1.336 4 L CA -0.581 54.259 54.840 -0.000 0.000 0.815 4 L CB 0.518 42.530 42.059 -0.078 0.000 1.188 4 L HN -0.532 7.568 8.230 -0.021 0.117 0.551 5 T N -2.192 112.364 114.554 0.004 0.000 2.753 5 T HA 0.055 4.386 4.350 -0.031 0.000 0.309 5 T C 1.126 175.830 174.700 0.007 0.000 1.043 5 T CA -1.940 60.155 62.100 -0.008 0.000 0.964 5 T CB 1.051 69.915 68.868 -0.006 0.000 1.206 5 T HN -0.760 7.488 8.240 0.014 0.000 0.528 6 E N 0.075 120.271 120.200 -0.006 0.000 2.233 6 E HA -0.480 3.864 4.350 -0.010 0.000 0.210 6 E C 2.055 178.678 176.600 0.040 0.000 1.046 6 E CA 3.971 60.374 56.400 0.005 0.000 0.844 6 E CB -1.147 28.553 29.700 -0.000 0.000 0.741 6 E HN 0.470 8.820 8.360 -0.017 0.000 0.465 7 E N -2.251 117.975 120.200 0.043 0.000 2.049 7 E HA -0.325 4.056 4.350 0.052 0.000 0.198 7 E C 2.631 179.291 176.600 0.101 0.000 1.007 7 E CA 2.802 59.238 56.400 0.060 0.000 0.809 7 E CB -1.081 28.649 29.700 0.050 0.000 0.749 7 E HN 0.460 8.809 8.360 0.030 0.029 0.450 8 Q N -0.962 118.919 119.800 0.134 0.000 2.062 8 Q HA -0.098 4.390 4.340 0.247 0.000 0.196 8 Q C 2.581 178.787 176.000 0.344 0.000 0.967 8 Q CA 1.805 57.765 55.803 0.261 0.000 0.832 8 Q CB -0.035 28.878 28.738 0.292 0.000 0.899 8 Q HN -0.114 8.141 8.270 0.101 0.075 0.442 9 I N 0.425 121.115 120.570 0.201 0.000 2.181 9 I HA -0.649 3.655 4.170 0.225 0.000 0.247 9 I C 1.986 178.258 176.117 0.260 0.000 1.081 9 I CA 3.930 65.333 61.300 0.171 0.000 1.340 9 I CB -0.597 37.384 38.000 -0.032 0.000 1.036 9 I HN 0.182 8.360 8.210 0.116 0.102 0.417 10 A N -2.152 120.777 122.820 0.182 0.000 1.902 10 A HA -0.418 4.010 4.320 0.180 0.000 0.217 10 A C 2.018 179.719 177.584 0.195 0.000 1.181 10 A CA 3.449 55.588 52.037 0.170 0.000 0.623 10 A CB -1.055 18.008 19.000 0.105 0.000 0.818 10 A HN -0.121 8.102 8.150 0.137 0.009 0.443 11 E N -0.951 119.357 120.200 0.179 0.000 2.017 11 E HA -0.275 4.113 4.350 0.063 0.000 0.193 11 E C 2.702 179.374 176.600 0.120 0.000 0.997 11 E CA 2.636 59.091 56.400 0.092 0.000 0.804 11 E CB -0.151 29.545 29.700 -0.006 0.000 0.757 11 E HN -0.548 7.835 8.360 0.188 0.089 0.448 12 F N -1.692 118.384 119.950 0.209 0.000 2.250 12 F HA -0.279 4.415 4.527 0.278 0.000 0.301 12 F C 2.292 178.288 175.800 0.327 0.000 1.077 12 F CA 3.181 61.357 58.000 0.293 0.000 1.348 12 F CB -0.247 38.945 39.000 0.320 0.000 1.040 12 F HN 0.086 8.692 8.300 0.510 0.000 0.509 13 K N -0.651 120.062 120.400 0.523 0.000 2.001 13 K HA -0.427 4.171 4.320 0.464 0.000 0.214 13 K C 2.761 179.500 176.600 0.231 0.000 1.050 13 K CA 3.662 60.224 56.287 0.458 0.000 0.934 13 K CB -0.372 32.415 32.500 0.480 0.000 0.718 13 K HN -0.114 8.316 8.250 0.511 0.126 0.443 14 E N -1.392 118.916 120.200 0.181 0.000 2.097 14 E HA -0.332 4.062 4.350 0.072 0.000 0.196 14 E C 1.961 178.612 176.600 0.086 0.000 1.000 14 E CA 2.648 59.106 56.400 0.097 0.000 0.804 14 E CB -0.654 29.086 29.700 0.067 0.000 0.740 14 E HN -0.491 7.985 8.360 0.193 0.000 0.454 15 A N -3.484 119.437 122.820 0.168 0.000 2.172 15 A HA -0.136 4.296 4.320 0.187 0.000 0.216 15 A C 1.091 178.791 177.584 0.195 0.000 1.154 15 A CA 2.208 54.403 52.037 0.264 0.000 0.701 15 A CB -0.381 18.867 19.000 0.413 0.000 0.789 15 A HN -0.571 7.617 8.150 0.192 0.077 0.465 16 F N -3.086 116.737 119.950 -0.211 0.000 2.704 16 F HA 0.262 4.177 4.527 -1.021 0.000 0.304 16 F C 0.338 175.892 175.800 -0.410 0.000 1.094 16 F CA 0.411 58.000 58.000 -0.686 0.000 1.275 16 F CB 2.227 40.603 39.000 -1.040 0.000 1.073 16 F HN -0.175 7.997 8.300 0.142 0.213 0.586 17 S N 0.566 116.151 115.700 -0.192 0.000 2.456 17 S HA -0.051 4.286 4.470 -0.221 0.000 0.224 17 S C 1.046 175.529 174.600 -0.195 0.000 1.035 17 S CA 3.080 61.179 58.200 -0.168 0.000 0.940 17 S CB 0.861 64.043 63.200 -0.030 0.000 0.799 17 S HN -0.101 7.983 8.310 -0.062 0.189 0.508 18 L N -2.472 118.642 121.223 -0.182 0.000 2.109 18 L HA -0.132 4.100 4.340 -0.181 0.000 0.207 18 L C 0.867 177.561 176.870 -0.293 0.000 1.086 18 L CA 2.565 57.271 54.840 -0.223 0.000 0.760 18 L CB 0.103 42.014 42.059 -0.246 0.000 0.910 18 L HN -0.754 7.391 8.230 -0.141 0.000 0.437 19 F N -4.071 115.688 119.950 -0.319 0.000 2.113 19 F HA -0.285 4.113 4.527 -0.215 0.000 0.297 19 F C 0.550 176.125 175.800 -0.376 0.000 1.103 19 F CA 2.540 60.339 58.000 -0.335 0.000 1.248 19 F CB 0.515 39.257 39.000 -0.431 0.000 0.999 19 F HN -0.664 7.533 8.300 -0.171 0.000 0.475 20 D N -2.200 117.986 120.400 -0.356 0.000 2.429 20 D HA -0.090 4.631 4.640 -0.297 -0.258 0.253 20 D C 0.804 176.984 176.300 -0.200 0.000 1.294 20 D CA -0.027 53.760 54.000 -0.355 0.000 1.063 20 D CB -0.617 39.857 40.800 -0.543 0.000 1.096 20 D HN -0.705 7.354 8.370 -0.518 0.000 0.516 21 K N 4.060 124.380 120.400 -0.134 0.000 2.076 21 K HA -0.188 4.070 4.320 -0.104 0.000 0.204 21 K C 1.117 177.672 176.600 -0.075 0.000 1.051 21 K CA 1.511 57.740 56.287 -0.097 0.000 0.949 21 K CB -0.064 32.391 32.500 -0.075 0.000 0.726 21 K HN -0.189 8.099 8.250 -0.118 -0.109 0.443 22 D N -2.704 117.655 120.400 -0.068 0.000 2.123 22 D HA -0.204 4.415 4.640 -0.037 0.000 0.196 22 D C 1.046 177.322 176.300 -0.040 0.000 0.992 22 D CA 1.354 55.327 54.000 -0.045 0.000 0.833 22 D CB 0.290 41.068 40.800 -0.037 0.000 0.954 22 D HN -0.679 7.806 8.370 -0.077 -0.160 0.455 23 G N 0.076 108.843 108.800 -0.054 0.000 2.356 23 G HA2 -0.289 3.779 3.960 -0.046 0.000 0.233 23 G HA3 -0.289 3.657 3.960 -0.023 0.000 0.233 23 G C -0.820 174.080 174.900 -0.001 0.000 1.105 23 G CA 0.168 45.249 45.100 -0.032 0.000 0.861 23 G HN -0.371 8.199 8.290 -0.082 -0.329 0.493 24 D N -1.539 118.864 120.400 0.004 0.000 2.753 24 D HA 0.033 4.700 4.640 0.045 0.000 0.291 24 D C 0.751 177.110 176.300 0.098 0.000 1.075 24 D CA -0.066 53.959 54.000 0.042 0.000 0.946 24 D CB 1.698 42.516 40.800 0.031 0.000 1.376 24 D HN -0.277 8.443 8.370 -0.026 -0.366 0.482 25 G N 1.026 109.892 108.800 0.111 0.000 2.207 25 G HA2 -0.115 4.114 3.960 0.449 0.000 0.193 25 G HA3 -0.115 4.026 3.960 0.302 0.000 0.193 25 G C -2.016 173.100 174.900 0.359 0.000 1.050 25 G CA -0.194 45.087 45.100 0.301 0.000 0.780 25 G HN -0.281 8.242 8.290 0.027 -0.217 0.504 26 T N -3.994 110.636 114.554 0.126 0.000 2.812 26 T HA 1.023 5.742 4.350 0.288 -0.196 0.294 26 T C -2.249 172.403 174.700 -0.079 0.000 1.159 26 T CA -2.694 59.474 62.100 0.114 0.000 1.008 26 T CB 3.556 72.473 68.868 0.082 0.000 1.289 26 T HN -0.877 7.494 8.240 -0.007 -0.136 0.514 27 I N -2.232 118.318 120.570 -0.033 0.000 2.619 27 I HA 0.207 4.472 4.170 -0.115 -0.164 0.292 27 I C -2.064 174.038 176.117 -0.025 0.000 1.100 27 I CA -0.845 60.404 61.300 -0.086 0.000 1.043 27 I CB 4.066 41.970 38.000 -0.161 0.000 1.239 27 I HN -0.075 8.163 8.210 0.048 0.000 0.420 28 T N 3.591 118.133 114.554 -0.020 0.000 2.831 28 T HA 0.509 4.859 4.350 0.001 0.000 0.287 28 T C 0.219 174.923 174.700 0.006 0.000 1.070 28 T CA -2.715 59.383 62.100 -0.003 0.000 1.010 28 T CB 2.411 71.278 68.868 -0.000 0.000 1.264 28 T HN -0.032 8.350 8.240 -0.025 -0.157 0.532 29 T N -1.350 113.209 114.554 0.009 0.000 2.721 29 T HA -0.455 3.906 4.350 0.019 0.000 0.268 29 T C 1.429 176.140 174.700 0.019 0.000 1.038 29 T CA 4.114 66.223 62.100 0.015 0.000 1.145 29 T CB -0.011 68.863 68.868 0.010 0.000 0.858 29 T HN 0.153 8.397 8.240 0.007 0.000 0.459 30 K N 0.166 120.573 120.400 0.011 0.000 2.026 30 K HA -0.273 4.051 4.320 0.007 0.000 0.208 30 K C 1.746 178.355 176.600 0.015 0.000 1.048 30 K CA 2.383 58.674 56.287 0.008 0.000 0.929 30 K CB -0.245 32.255 32.500 -0.001 0.000 0.713 30 K HN -0.086 8.151 8.250 0.007 0.017 0.439 31 E N -1.504 118.709 120.200 0.022 0.000 2.014 31 E HA -0.218 4.144 4.350 0.021 0.000 0.190 31 E C 2.595 179.282 176.600 0.146 0.000 0.980 31 E CA 2.424 58.852 56.400 0.048 0.000 0.807 31 E CB 0.139 29.850 29.700 0.019 0.000 0.770 31 E HN -0.622 7.662 8.360 0.012 0.083 0.451 32 L N 0.373 121.689 121.223 0.156 0.000 2.081 32 L HA -0.302 4.336 4.340 0.497 0.000 0.212 32 L C 1.630 178.619 176.870 0.198 0.000 1.080 32 L CA 3.066 58.039 54.840 0.222 0.000 0.754 32 L CB -0.246 41.830 42.059 0.028 0.000 0.893 32 L HN 0.357 8.632 8.230 0.074 0.000 0.433 33 G N -5.589 103.270 108.800 0.099 0.000 2.534 33 G HA2 -0.233 3.769 3.960 0.069 0.000 0.217 33 G HA3 -0.233 3.860 3.960 0.042 -0.108 0.217 33 G C 1.177 176.107 174.900 0.050 0.000 1.128 33 G CA 1.949 47.089 45.100 0.065 0.000 0.784 33 G HN -0.015 8.196 8.290 0.073 0.124 0.542 34 T N 1.339 115.922 114.554 0.048 0.000 3.014 34 T HA -0.161 4.186 4.350 -0.005 0.000 0.263 34 T C 0.322 175.007 174.700 -0.025 0.000 1.078 34 T CA 2.837 64.938 62.100 0.002 0.000 1.135 34 T CB 0.119 68.976 68.868 -0.018 0.000 0.895 34 T HN -0.185 7.906 8.240 0.071 0.192 0.480 35 V N 0.035 119.949 119.914 -0.001 0.000 2.795 35 V HA -0.086 3.944 4.120 -0.151 0.000 0.243 35 V C 1.629 177.735 176.094 0.020 0.000 1.069 35 V CA 1.892 64.132 62.300 -0.099 0.000 1.089 35 V CB 0.207 31.747 31.823 -0.470 0.000 0.756 35 V HN -0.647 7.472 8.190 0.098 0.129 0.471 36 M N -0.838 118.845 119.600 0.139 0.000 2.108 36 M HA -0.415 4.151 4.480 0.143 0.000 0.261 36 M C 1.794 178.121 176.300 0.045 0.000 1.066 36 M CA 4.276 59.647 55.300 0.119 0.000 1.107 36 M CB -0.144 32.528 32.600 0.121 0.000 1.356 36 M HN 0.334 8.636 8.290 0.197 0.106 0.406 37 R N -2.660 117.856 120.500 0.025 0.000 2.235 37 R HA -0.188 4.233 4.340 0.001 -0.081 0.213 37 R C 1.865 178.154 176.300 -0.018 0.000 1.059 37 R CA 2.204 58.305 56.100 0.000 0.000 0.997 37 R CB -1.256 29.043 30.300 -0.003 0.000 0.884 37 R HN -0.510 7.773 8.270 0.034 0.008 0.462 38 S N 0.239 115.923 115.700 -0.027 0.000 2.402 38 S HA -0.201 4.240 4.470 -0.049 0.000 0.229 38 S C 0.598 175.169 174.600 -0.047 0.000 1.021 38 S CA 2.616 60.788 58.200 -0.048 0.000 0.974 38 S CB -0.520 62.635 63.200 -0.074 0.000 0.800 38 S HN -0.496 7.620 8.310 -0.020 0.182 0.484 39 L N -2.490 118.713 121.223 -0.033 0.000 2.162 39 L HA -0.102 4.208 4.340 -0.051 0.000 0.205 39 L C 0.186 177.029 176.870 -0.046 0.000 1.086 39 L CA 0.989 55.806 54.840 -0.037 0.000 0.778 39 L CB 0.820 42.870 42.059 -0.015 0.000 0.928 39 L HN -0.847 7.352 8.230 -0.018 0.021 0.446 40 G N -5.350 103.431 108.800 -0.033 0.000 2.263 40 G HA2 -0.161 3.776 3.960 -0.039 0.000 0.207 40 G HA3 -0.161 3.767 3.960 -0.054 0.000 0.207 40 G C -0.517 174.368 174.900 -0.025 0.000 1.072 40 G CA -0.472 44.605 45.100 -0.039 0.000 0.800 40 G HN -0.718 7.560 8.290 -0.020 0.000 0.491 41 Q N -1.042 118.753 119.800 -0.009 0.000 2.387 41 Q HA 0.067 4.404 4.340 -0.005 0.000 0.212 41 Q C -0.209 175.792 176.000 0.001 0.000 0.925 41 Q CA 0.074 55.877 55.803 0.000 0.000 0.901 41 Q CB 1.032 29.780 28.738 0.016 0.000 1.020 41 Q HN -0.534 7.733 8.270 -0.005 0.000 0.545 42 N N -1.379 117.323 118.700 0.002 0.000 2.699 42 N HA -0.256 4.486 4.740 0.004 0.000 0.256 42 N C -2.220 173.293 175.510 0.005 0.000 0.993 42 N CA 0.439 53.490 53.050 0.001 0.000 0.759 42 N CB -0.621 37.862 38.487 -0.006 0.000 0.906 42 N HN 0.107 8.489 8.380 0.003 0.000 0.541 43 P HA 0.078 4.502 4.420 0.008 0.000 0.271 43 P C -0.648 176.657 177.300 0.009 0.000 1.216 43 P CA 0.017 63.124 63.100 0.011 0.000 0.776 43 P CB 0.426 32.136 31.700 0.016 0.000 0.881 44 T N -1.289 113.269 114.554 0.006 0.000 2.828 44 T HA 0.036 4.388 4.350 0.005 0.000 0.290 44 T C 1.242 175.946 174.700 0.006 0.000 1.019 44 T CA -1.932 60.171 62.100 0.005 0.000 1.031 44 T CB 1.492 70.362 68.868 0.004 0.000 1.001 44 T HN -0.400 7.843 8.240 0.006 0.000 0.531 45 E N 1.949 122.152 120.200 0.005 0.000 2.068 45 E HA -0.499 3.855 4.350 0.007 0.000 0.207 45 E C 2.287 178.890 176.600 0.005 0.000 1.032 45 E CA 4.327 60.731 56.400 0.005 0.000 0.839 45 E CB -0.572 29.130 29.700 0.004 0.000 0.758 45 E HN 0.570 8.932 8.360 0.004 0.000 0.457 46 A N -2.044 120.778 122.820 0.004 0.000 1.958 46 A HA -0.257 4.065 4.320 0.003 0.000 0.221 46 A C 2.555 180.142 177.584 0.004 0.000 1.178 46 A CA 3.099 55.138 52.037 0.004 0.000 0.642 46 A CB -1.160 17.842 19.000 0.003 0.000 0.816 46 A HN 0.356 8.508 8.150 0.004 0.000 0.453 47 E N -1.222 118.981 120.200 0.005 0.000 2.028 47 E HA -0.283 4.069 4.350 0.004 0.000 0.191 47 E C 2.610 179.213 176.600 0.006 0.000 0.988 47 E CA 2.748 59.151 56.400 0.005 0.000 0.799 47 E CB -0.276 29.428 29.700 0.007 0.000 0.755 47 E HN -0.473 7.771 8.360 0.005 0.119 0.447 48 L N -0.273 120.955 121.223 0.008 0.000 2.012 48 L HA -0.447 3.898 4.340 0.009 0.000 0.210 48 L C 2.496 179.369 176.870 0.005 0.000 1.073 48 L CA 3.645 58.490 54.840 0.009 0.000 0.748 48 L CB -0.461 41.605 42.059 0.012 0.000 0.891 48 L HN 0.117 8.353 8.230 0.009 0.000 0.431 49 Q N -1.875 117.928 119.800 0.005 0.000 2.061 49 Q HA -0.457 3.886 4.340 0.005 0.000 0.204 49 Q C 2.600 178.602 176.000 0.003 0.000 0.984 49 Q CA 3.686 59.492 55.803 0.004 0.000 0.846 49 Q CB -0.681 28.060 28.738 0.004 0.000 0.902 49 Q HN 0.510 8.783 8.270 0.006 0.000 0.421 50 D N 0.511 120.913 120.400 0.002 0.000 2.117 50 D HA -0.234 4.407 4.640 0.001 0.000 0.197 50 D C 2.599 178.899 176.300 -0.001 0.000 0.987 50 D CA 3.279 57.279 54.000 0.001 0.000 0.829 50 D CB -0.154 40.646 40.800 0.001 0.000 0.961 50 D HN -0.340 8.031 8.370 0.003 0.000 0.460 51 M N -0.504 119.095 119.600 -0.002 0.000 2.175 51 M HA -0.335 4.140 4.480 -0.009 0.000 0.264 51 M C 2.542 178.838 176.300 -0.007 0.000 1.063 51 M CA 4.164 59.460 55.300 -0.007 0.000 1.119 51 M CB 0.317 32.913 32.600 -0.008 0.000 1.377 51 M HN -0.246 7.965 8.290 0.000 0.079 0.415 52 I N 0.221 120.790 120.570 -0.001 0.000 2.202 52 I HA -0.632 3.542 4.170 0.006 0.000 0.242 52 I C 1.730 177.852 176.117 0.008 0.000 1.091 52 I CA 4.569 65.872 61.300 0.005 0.000 1.368 52 I CB -0.335 37.669 38.000 0.008 0.000 1.058 52 I HN 0.534 8.564 8.210 -0.000 0.181 0.410 53 N N -1.182 117.521 118.700 0.005 0.000 2.188 53 N HA -0.305 4.439 4.740 0.007 0.000 0.184 53 N C 1.148 176.659 175.510 0.001 0.000 1.018 53 N CA 3.117 56.170 53.050 0.004 0.000 0.858 53 N CB -0.175 38.314 38.487 0.003 0.000 0.989 53 N HN 0.081 8.463 8.380 0.004 0.000 0.426 54 E N -1.882 118.317 120.200 -0.003 0.000 2.118 54 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 54 E C 1.376 177.969 176.600 -0.010 0.000 0.992 54 E CA 1.880 58.275 56.400 -0.007 0.000 0.804 54 E CB 0.092 29.786 29.700 -0.011 0.000 0.741 54 E HN -0.414 7.932 8.360 -0.003 0.013 0.458 55 V N -3.491 116.418 119.914 -0.008 0.000 2.725 55 V HA -0.198 3.910 4.120 -0.021 0.000 0.247 55 V C 0.042 176.139 176.094 0.004 0.000 1.058 55 V CA 2.200 64.494 62.300 -0.009 0.000 1.080 55 V CB 0.917 32.736 31.823 -0.007 0.000 0.713 55 V HN -0.794 7.383 8.190 -0.005 0.009 0.465 56 D N -0.018 120.389 120.400 0.013 0.000 2.570 56 D HA -0.205 4.728 4.640 0.029 -0.276 0.243 56 D C 0.026 176.331 176.300 0.009 0.000 1.171 56 D CA 1.536 55.547 54.000 0.018 0.000 0.879 56 D CB 0.926 41.736 40.800 0.017 0.000 1.143 56 D HN -0.301 7.896 8.370 0.011 0.180 0.511 57 A N 7.008 129.834 122.820 0.010 0.000 1.993 57 A HA -0.083 4.236 4.320 -0.001 0.000 0.202 57 A C -0.142 177.444 177.584 0.004 0.000 1.461 57 A CA 0.636 52.674 52.037 0.002 0.000 0.824 57 A CB 1.766 20.763 19.000 -0.005 0.000 1.024 57 A HN 0.236 8.787 8.150 0.017 -0.391 0.507 58 D N -0.805 119.600 120.400 0.009 0.000 2.170 58 D HA -0.283 4.359 4.640 0.004 0.000 0.193 58 D C 1.401 177.707 176.300 0.009 0.000 1.004 58 D CA 1.509 55.515 54.000 0.009 0.000 0.860 58 D CB 0.002 40.813 40.800 0.017 0.000 0.931 58 D HN -0.416 8.238 8.370 0.013 -0.277 0.448 59 G N -0.505 108.302 108.800 0.011 0.000 2.237 59 G HA2 -0.284 3.681 3.960 0.009 0.000 0.153 59 G HA3 -0.284 3.680 3.960 0.007 0.000 0.153 59 G C -0.621 174.287 174.900 0.012 0.000 1.039 59 G CA -0.263 44.843 45.100 0.009 0.000 0.719 59 G HN -0.123 8.169 8.290 0.015 0.006 0.491 60 N N -1.037 117.673 118.700 0.017 0.000 2.612 60 N HA 0.153 4.902 4.740 0.015 0.000 0.224 60 N C 0.381 175.902 175.510 0.018 0.000 1.051 60 N CA 0.007 53.068 53.050 0.018 0.000 0.889 60 N CB 1.869 40.371 38.487 0.024 0.000 1.449 60 N HN -0.203 8.520 8.380 0.019 -0.332 0.442 61 G N 0.163 108.976 108.800 0.021 0.000 4.025 61 G HA2 -0.197 3.773 3.960 0.016 0.000 0.195 61 G HA3 -0.197 3.773 3.960 0.017 0.000 0.195 61 G C -1.565 173.351 174.900 0.025 0.000 1.546 61 G CA 0.281 45.393 45.100 0.019 0.000 1.007 61 G HN -0.404 8.181 8.290 0.025 -0.281 0.388 62 T N 0.498 115.071 114.554 0.032 0.000 2.817 62 T HA -0.039 4.397 4.350 0.031 -0.067 0.293 62 T C 0.559 175.298 174.700 0.065 0.000 0.964 62 T CA -0.612 61.512 62.100 0.040 0.000 1.085 62 T CB 1.045 69.934 68.868 0.036 0.000 0.921 62 T HN -0.537 7.722 8.240 0.031 0.000 0.502 63 I N 6.304 126.921 120.570 0.078 0.000 2.932 63 I HA -0.345 4.061 4.170 0.105 -0.173 0.295 63 I C -0.465 175.772 176.117 0.200 0.000 1.227 63 I CA 2.302 63.681 61.300 0.132 0.000 1.429 63 I CB 0.225 38.325 38.000 0.167 0.000 1.339 63 I HN -0.193 8.052 8.210 0.057 0.000 0.589 64 D N 2.998 123.512 120.400 0.190 0.000 2.592 64 D HA 0.385 5.339 4.640 0.269 -0.153 0.259 64 D C 1.128 177.406 176.300 -0.037 0.000 1.144 64 D CA -1.584 52.517 54.000 0.168 0.000 1.080 64 D CB 2.117 42.974 40.800 0.094 0.000 1.225 64 D HN -0.653 7.923 8.370 0.150 -0.116 0.619 65 F N 0.930 120.590 119.950 -0.483 0.000 2.102 65 F HA -0.094 3.040 4.527 -2.320 0.000 0.298 65 F C -0.837 174.705 175.800 -0.430 0.000 1.105 65 F CA 4.521 61.919 58.000 -1.002 0.000 1.239 65 F CB -2.011 36.593 39.000 -0.659 0.000 0.991 65 F HN 0.662 8.962 8.300 -0.001 0.000 0.474 66 P HA -0.100 4.307 4.420 -0.020 0.000 0.214 66 P C 1.292 178.586 177.300 -0.009 0.000 1.162 66 P CA 2.718 65.816 63.100 -0.004 0.000 0.874 66 P CB -0.508 31.171 31.700 -0.035 0.000 0.784 67 E N -1.435 118.776 120.200 0.018 0.000 2.058 67 E HA -0.292 4.050 4.350 -0.013 0.000 0.194 67 E C 2.654 179.278 176.600 0.040 0.000 0.997 67 E CA 2.724 59.137 56.400 0.022 0.000 0.801 67 E CB -0.543 29.185 29.700 0.047 0.000 0.746 67 E HN 0.077 8.452 8.360 0.026 0.000 0.450 68 F N 1.141 121.068 119.950 -0.038 0.000 2.087 68 F HA -0.412 4.118 4.527 0.006 0.000 0.299 68 F C 0.819 176.615 175.800 -0.007 0.000 1.100 68 F CA 3.457 61.459 58.000 0.003 0.000 1.226 68 F CB -0.027 39.035 39.000 0.103 0.000 0.983 68 F HN -0.082 8.237 8.300 0.214 0.109 0.479 69 L N -4.356 116.770 121.223 -0.162 0.000 2.137 69 L HA -0.512 3.602 4.340 -0.375 0.000 0.213 69 L C 2.133 178.819 176.870 -0.306 0.000 1.085 69 L CA 2.810 57.445 54.840 -0.341 0.000 0.760 69 L CB -0.827 40.988 42.059 -0.406 0.000 0.893 69 L HN -0.580 7.679 8.230 0.051 0.002 0.434 70 T N -0.146 114.278 114.554 -0.216 0.000 2.708 70 T HA -0.423 3.846 4.350 -0.135 0.000 0.266 70 T C 1.642 176.241 174.700 -0.168 0.000 1.037 70 T CA 4.247 66.255 62.100 -0.153 0.000 1.146 70 T CB -0.165 68.644 68.868 -0.097 0.000 0.865 70 T HN 0.057 8.034 8.240 -0.169 0.162 0.435 71 M N 2.182 121.644 119.600 -0.231 0.000 2.059 71 M HA -0.402 3.997 4.480 -0.135 0.000 0.259 71 M C 1.610 177.766 176.300 -0.240 0.000 1.072 71 M CA 3.772 58.940 55.300 -0.220 0.000 1.117 71 M CB -0.161 32.298 32.600 -0.235 0.000 1.320 71 M HN -0.493 7.564 8.290 -0.251 0.082 0.408 72 M N -3.223 116.120 119.600 -0.427 0.000 2.324 72 M HA -0.410 3.956 4.480 -0.190 0.000 0.255 72 M C 0.772 177.036 176.300 -0.061 0.000 1.088 72 M CA 2.913 58.066 55.300 -0.245 0.000 1.048 72 M CB -0.430 32.039 32.600 -0.218 0.000 1.383 72 M HN -0.366 7.469 8.290 -0.757 0.000 0.418 73 A N -3.254 119.527 122.820 -0.065 0.000 1.878 73 A HA -0.059 4.277 4.320 0.027 0.000 0.213 73 A C 1.412 178.983 177.584 -0.022 0.000 1.192 73 A CA 1.976 54.005 52.037 -0.014 0.000 0.619 73 A CB 0.043 19.029 19.000 -0.023 0.000 0.837 73 A HN -0.566 7.326 8.150 -0.127 0.181 0.446 74 R N -2.555 117.920 120.500 -0.043 0.000 2.093 74 R HA -0.224 4.105 4.340 -0.019 0.000 0.224 74 R C 2.314 178.600 176.300 -0.022 0.000 1.101 74 R CA 2.478 58.560 56.100 -0.030 0.000 0.979 74 R CB 0.054 30.333 30.300 -0.035 0.000 0.877 74 R HN -0.271 7.882 8.270 -0.067 0.077 0.441 75 K N 0.186 120.566 120.400 -0.034 0.000 2.442 75 K HA -0.177 4.139 4.320 -0.007 0.000 0.198 75 K C 1.798 178.402 176.600 0.005 0.000 1.042 75 K CA 1.935 58.213 56.287 -0.014 0.000 0.958 75 K CB -0.393 32.095 32.500 -0.020 0.000 0.766 75 K HN 0.483 8.574 8.250 -0.059 0.124 0.474 76 M N -3.660 115.942 119.600 0.002 0.000 2.254 76 M HA -0.208 4.284 4.480 0.019 0.000 0.265 76 M C 1.244 177.552 176.300 0.013 0.000 1.066 76 M CA 2.044 57.352 55.300 0.013 0.000 1.123 76 M CB -0.478 32.130 32.600 0.014 0.000 1.388 76 M HN -0.613 7.499 8.290 -0.008 0.173 0.425 77 K N -2.404 118.002 120.400 0.009 0.000 2.211 77 K HA -0.027 4.301 4.320 0.013 0.000 0.201 77 K C 2.318 178.925 176.600 0.011 0.000 1.052 77 K CA 1.667 57.961 56.287 0.010 0.000 0.973 77 K CB -0.167 32.338 32.500 0.007 0.000 0.766 77 K HN -0.672 7.457 8.250 0.004 0.123 0.466 78 D N 1.317 121.723 120.400 0.009 0.000 2.190 78 D HA -0.236 4.410 4.640 0.009 0.000 0.200 78 D C 1.515 177.823 176.300 0.013 0.000 0.992 78 D CA 3.728 57.734 54.000 0.010 0.000 0.854 78 D CB -0.455 40.350 40.800 0.009 0.000 0.936 78 D HN -0.374 8.000 8.370 0.006 0.000 0.462 79 T N 0.126 114.690 114.554 0.016 0.000 3.067 79 T HA -0.130 4.228 4.350 0.012 0.000 0.261 79 T C 1.339 176.050 174.700 0.018 0.000 1.110 79 T CA 3.253 65.362 62.100 0.016 0.000 1.113 79 T CB -0.079 68.801 68.868 0.019 0.000 0.917 79 T HN -0.675 7.552 8.240 0.017 0.023 0.499 80 D N 2.317 122.729 120.400 0.020 0.000 2.220 80 D HA -0.383 4.273 4.640 0.027 0.000 0.198 80 D C 1.463 177.782 176.300 0.031 0.000 1.001 80 D CA 3.826 57.841 54.000 0.025 0.000 0.875 80 D CB -0.013 40.800 40.800 0.022 0.000 0.921 80 D HN -0.036 8.162 8.370 0.018 0.183 0.454 81 S N -0.576 115.139 115.700 0.026 0.000 2.434 81 S HA -0.481 4.010 4.470 0.034 0.000 0.243 81 S C 1.298 175.924 174.600 0.044 0.000 1.045 81 S CA 3.149 61.367 58.200 0.031 0.000 1.019 81 S CB -0.254 62.957 63.200 0.018 0.000 0.811 81 S HN -0.405 7.886 8.310 0.021 0.031 0.485 82 E N 1.138 121.363 120.200 0.042 0.000 2.149 82 E HA -0.537 3.835 4.350 0.037 0.000 0.215 82 E C 2.013 178.689 176.600 0.127 0.000 1.055 82 E CA 3.099 59.540 56.400 0.069 0.000 0.870 82 E CB -0.137 29.610 29.700 0.078 0.000 0.764 82 E HN 0.015 8.238 8.360 0.031 0.155 0.463 83 E N -1.907 118.355 120.200 0.103 0.000 2.038 83 E HA -0.407 4.016 4.350 0.122 0.000 0.195 83 E C 2.276 178.949 176.600 0.122 0.000 1.000 83 E CA 3.161 59.624 56.400 0.106 0.000 0.803 83 E CB -0.384 29.354 29.700 0.064 0.000 0.750 83 E HN -0.360 8.050 8.360 0.076 -0.003 0.448 84 E N -3.201 117.056 120.200 0.094 0.000 2.279 84 E HA -0.270 4.132 4.350 0.087 0.000 0.205 84 E C 2.143 178.823 176.600 0.134 0.000 1.028 84 E CA 2.599 59.055 56.400 0.094 0.000 0.830 84 E CB -0.699 29.041 29.700 0.067 0.000 0.736 84 E HN -0.399 7.944 8.360 0.075 0.061 0.478 85 I N -2.963 117.705 120.570 0.163 0.000 2.585 85 I HA -0.184 4.122 4.170 0.227 0.000 0.254 85 I C 1.431 177.792 176.117 0.407 0.000 1.129 85 I CA 1.868 63.311 61.300 0.238 0.000 1.455 85 I CB 0.067 38.144 38.000 0.128 0.000 1.111 85 I HN -0.537 7.591 8.210 0.142 0.167 0.433 86 R N 0.112 120.845 120.500 0.389 0.000 2.136 86 R HA -0.472 4.267 4.340 0.666 0.000 0.242 86 R C 2.234 178.767 176.300 0.388 0.000 1.131 86 R CA 3.197 59.556 56.100 0.431 0.000 0.937 86 R CB -1.084 29.329 30.300 0.188 0.000 0.863 86 R HN 0.090 8.432 8.270 0.302 0.109 0.435 87 E N -1.905 118.443 120.200 0.246 0.000 2.113 87 E HA -0.390 4.046 4.350 0.143 0.000 0.210 87 E C 2.085 178.800 176.600 0.192 0.000 1.040 87 E CA 2.931 59.438 56.400 0.178 0.000 0.847 87 E CB -0.638 29.139 29.700 0.128 0.000 0.755 87 E HN -0.604 7.880 8.360 0.205 0.000 0.459 88 A N -1.472 121.506 122.820 0.263 0.000 1.883 88 A HA -0.258 4.180 4.320 0.197 0.000 0.217 88 A C 1.843 179.540 177.584 0.189 0.000 1.186 88 A CA 2.839 55.040 52.037 0.273 0.000 0.624 88 A CB -0.984 18.271 19.000 0.426 0.000 0.822 88 A HN -0.223 8.028 8.150 0.293 0.076 0.444 89 F N 0.449 120.395 119.950 -0.007 0.000 2.120 89 F HA -0.511 3.436 4.527 -0.967 0.000 0.300 89 F C 1.492 177.263 175.800 -0.048 0.000 1.095 89 F CA 3.104 60.923 58.000 -0.302 0.000 1.249 89 F CB -0.263 38.791 39.000 0.089 0.000 0.995 89 F HN -0.539 8.006 8.300 0.534 0.075 0.480 90 R N -1.981 118.412 120.500 -0.179 0.000 2.080 90 R HA -0.443 3.564 4.340 -0.556 0.000 0.236 90 R C 1.629 177.784 176.300 -0.242 0.000 1.137 90 R CA 3.422 59.352 56.100 -0.284 0.000 0.943 90 R CB -0.212 30.069 30.300 -0.032 0.000 0.846 90 R HN -0.631 7.658 8.270 0.177 0.087 0.431 91 V N -2.489 117.349 119.914 -0.127 0.000 2.250 91 V HA -0.445 3.586 4.120 -0.147 0.000 0.253 91 V C 1.631 177.582 176.094 -0.238 0.000 1.065 91 V CA 3.452 65.651 62.300 -0.169 0.000 1.039 91 V CB -0.259 31.452 31.823 -0.187 0.000 0.647 91 V HN -0.718 7.441 8.190 -0.052 0.000 0.446 92 F N -3.429 116.345 119.950 -0.293 0.000 2.095 92 F HA -0.347 4.059 4.527 -0.201 0.000 0.298 92 F C 0.855 176.491 175.800 -0.273 0.000 1.104 92 F CA 2.735 60.569 58.000 -0.278 0.000 1.232 92 F CB 0.093 38.888 39.000 -0.341 0.000 0.987 92 F HN -0.984 7.355 8.300 0.066 0.000 0.475 93 D N -2.228 118.024 120.400 -0.246 0.000 2.357 93 D HA -0.081 4.623 4.640 -0.151 -0.154 0.265 93 D C 0.410 176.620 176.300 -0.151 0.000 1.334 93 D CA 0.543 54.383 54.000 -0.267 0.000 0.984 93 D CB -0.481 39.978 40.800 -0.568 0.000 1.077 93 D HN -0.600 7.520 8.370 -0.415 0.000 0.514 94 K N 5.233 125.595 120.400 -0.063 0.000 1.973 94 K HA -0.351 3.944 4.320 -0.041 0.000 0.210 94 K C 1.077 177.659 176.600 -0.030 0.000 1.045 94 K CA 3.022 59.291 56.287 -0.031 0.000 0.937 94 K CB 0.311 32.819 32.500 0.012 0.000 0.721 94 K HN -0.201 8.196 8.250 -0.034 -0.167 0.438 95 D N -3.941 116.451 120.400 -0.014 0.000 2.133 95 D HA -0.242 4.395 4.640 -0.005 0.000 0.195 95 D C 0.945 177.242 176.300 -0.005 0.000 0.997 95 D CA 1.151 55.149 54.000 -0.003 0.000 0.840 95 D CB -0.228 40.580 40.800 0.013 0.000 0.947 95 D HN -0.708 7.810 8.370 -0.005 -0.151 0.452 96 G N 0.745 109.535 108.800 -0.016 0.000 2.255 96 G HA2 -0.372 3.708 3.960 -0.051 0.000 0.239 96 G HA3 -0.372 3.582 3.960 -0.009 0.000 0.239 96 G C -0.548 174.381 174.900 0.047 0.000 1.083 96 G CA 0.056 45.151 45.100 -0.009 0.000 0.826 96 G HN 0.251 8.704 8.290 -0.028 -0.180 0.493 97 N N -0.904 117.846 118.700 0.083 0.000 2.499 97 N HA 0.051 4.849 4.740 0.096 0.000 0.182 97 N C 0.638 176.277 175.510 0.215 0.000 1.034 97 N CA 0.339 53.463 53.050 0.123 0.000 0.882 97 N CB 1.420 39.971 38.487 0.107 0.000 1.125 97 N HN -0.285 8.458 8.380 0.072 -0.320 0.436 98 G N -1.703 107.282 108.800 0.309 0.000 3.819 98 G HA2 -0.145 4.160 3.960 0.575 0.000 0.210 98 G HA3 -0.145 4.066 3.960 0.420 0.000 0.210 98 G C -1.927 173.269 174.900 0.494 0.000 1.018 98 G CA 0.259 45.636 45.100 0.461 0.000 0.882 98 G HN -0.608 7.935 8.290 0.250 -0.103 0.377 99 Y N 0.554 120.980 120.300 0.210 0.000 2.342 99 Y HA 0.167 4.859 4.550 0.238 0.000 0.334 99 Y C -1.091 174.886 175.900 0.128 0.000 1.067 99 Y CA -0.432 57.775 58.100 0.180 0.000 1.128 99 Y CB 1.509 40.036 38.460 0.112 0.000 1.200 99 Y HN -0.361 8.413 8.280 0.569 -0.153 0.464 100 I N 4.913 125.613 120.570 0.216 0.000 2.282 100 I HA 0.057 4.281 4.170 0.089 0.000 0.290 100 I C 0.223 176.414 176.117 0.123 0.000 1.090 100 I CA -0.673 60.697 61.300 0.117 0.000 1.231 100 I CB -0.063 37.962 38.000 0.042 0.000 1.434 100 I HN -0.515 7.681 8.210 0.195 0.131 0.487 101 S N 7.953 123.724 115.700 0.118 0.000 2.587 101 S HA -0.008 4.530 4.470 0.113 0.000 0.260 101 S C 0.892 175.543 174.600 0.086 0.000 1.353 101 S CA 0.114 58.375 58.200 0.100 0.000 0.995 101 S CB 1.077 64.325 63.200 0.080 0.000 0.912 101 S HN -0.191 8.186 8.310 0.112 0.000 0.568 102 A N 1.584 124.448 122.820 0.074 0.000 1.902 102 A HA -0.369 3.995 4.320 0.073 0.000 0.217 102 A C 1.352 178.979 177.584 0.072 0.000 1.181 102 A CA 3.682 55.760 52.037 0.069 0.000 0.623 102 A CB -0.819 18.215 19.000 0.055 0.000 0.818 102 A HN 0.542 8.734 8.150 0.070 0.000 0.443 103 A N -2.450 120.408 122.820 0.064 0.000 1.877 103 A HA -0.405 3.952 4.320 0.062 0.000 0.216 103 A C 1.896 179.531 177.584 0.085 0.000 1.186 103 A CA 2.929 55.004 52.037 0.063 0.000 0.620 103 A CB -0.946 18.079 19.000 0.042 0.000 0.822 103 A HN 0.128 8.312 8.150 0.057 0.000 0.443 104 E N -0.962 119.286 120.200 0.081 0.000 2.033 104 E HA -0.404 4.001 4.350 0.092 0.000 0.199 104 E C 2.418 179.088 176.600 0.117 0.000 1.011 104 E CA 2.947 59.402 56.400 0.091 0.000 0.815 104 E CB -0.105 29.637 29.700 0.069 0.000 0.755 104 E HN -0.776 7.626 8.360 0.070 0.000 0.451 105 L N -0.760 120.546 121.223 0.139 0.000 2.027 105 L HA -0.298 4.217 4.340 0.292 0.000 0.206 105 L C 1.201 178.155 176.870 0.140 0.000 1.074 105 L CA 3.060 58.033 54.840 0.222 0.000 0.745 105 L CB -0.009 42.198 42.059 0.248 0.000 0.898 105 L HN -0.376 7.927 8.230 0.122 0.000 0.433 106 R N -1.205 119.364 120.500 0.115 0.000 2.133 106 R HA -0.583 3.806 4.340 0.083 0.000 0.245 106 R C 1.928 178.273 176.300 0.076 0.000 1.137 106 R CA 3.723 59.877 56.100 0.089 0.000 0.947 106 R CB -0.330 30.018 30.300 0.081 0.000 0.865 106 R HN 0.294 8.520 8.270 0.112 0.111 0.437 107 H N -0.709 118.361 119.070 0.001 0.000 2.290 107 H HA -0.215 4.328 4.556 -0.021 0.000 0.298 107 H C 2.123 177.414 175.328 -0.062 0.000 1.087 107 H CA 2.818 58.850 56.048 -0.028 0.000 1.291 107 H CB -0.351 29.391 29.762 -0.034 0.000 1.369 107 H HN -0.395 7.996 8.280 0.185 0.000 0.492 108 V N -0.373 119.267 119.914 -0.456 0.000 2.231 108 V HA -0.662 2.965 4.120 -0.822 0.000 0.250 108 V C 2.183 178.039 176.094 -0.397 0.000 1.058 108 V CA 4.192 66.135 62.300 -0.596 0.000 1.022 108 V CB -0.205 31.224 31.823 -0.657 0.000 0.640 108 V HN -0.831 7.188 8.190 -0.184 0.061 0.445 109 M N -2.981 116.506 119.600 -0.188 0.000 2.089 109 M HA -0.456 3.985 4.480 -0.065 0.000 0.257 109 M C 2.649 178.897 176.300 -0.088 0.000 1.071 109 M CA 3.168 58.425 55.300 -0.072 0.000 1.096 109 M CB -1.061 31.559 32.600 0.034 0.000 1.330 109 M HN -0.037 8.189 8.290 -0.107 0.000 0.403 110 T N 0.774 115.275 114.554 -0.088 0.000 2.607 110 T HA -0.405 4.166 4.350 -0.023 -0.235 0.267 110 T C 2.540 177.191 174.700 -0.081 0.000 1.049 110 T CA 4.072 66.140 62.100 -0.053 0.000 1.162 110 T CB -0.562 68.305 68.868 -0.001 0.000 0.863 110 T HN -0.564 7.541 8.240 -0.087 0.083 0.424 111 N N 1.154 119.759 118.700 -0.159 0.000 2.089 111 N HA -0.369 4.318 4.740 -0.089 0.000 0.198 111 N C 2.394 177.846 175.510 -0.097 0.000 1.017 111 N CA 2.864 55.829 53.050 -0.141 0.000 0.880 111 N CB -0.558 37.791 38.487 -0.231 0.000 1.042 111 N HN -0.581 7.645 8.380 -0.258 0.000 0.446 112 L N -2.777 118.383 121.223 -0.105 0.000 2.085 112 L HA -0.305 3.996 4.340 -0.066 0.000 0.218 112 L C 1.246 178.093 176.870 -0.037 0.000 1.080 112 L CA 1.954 56.756 54.840 -0.064 0.000 0.776 112 L CB 0.074 42.106 42.059 -0.045 0.000 0.891 112 L HN -0.649 7.496 8.230 -0.141 0.001 0.437 113 G N -6.269 102.513 108.800 -0.031 0.000 2.325 113 G HA2 -0.169 3.781 3.960 -0.016 0.000 0.214 113 G HA3 -0.169 3.782 3.960 -0.014 0.000 0.214 113 G C -1.409 173.486 174.900 -0.008 0.000 1.087 113 G CA -0.530 44.560 45.100 -0.017 0.000 0.811 113 G HN -0.085 8.071 8.290 -0.038 0.111 0.486 114 E N -1.654 118.541 120.200 -0.007 0.000 2.430 114 E HA 0.280 4.632 4.350 0.003 0.000 0.279 114 E C -1.895 174.708 176.600 0.005 0.000 1.003 114 E CA -1.288 55.113 56.400 0.001 0.000 0.801 114 E CB 4.184 33.888 29.700 0.005 0.000 1.313 114 E HN -0.401 7.950 8.360 -0.014 0.000 0.459 115 K N 1.075 121.482 120.400 0.010 0.000 2.464 115 K HA 0.267 4.597 4.320 0.017 0.000 0.252 115 K C -0.797 175.814 176.600 0.018 0.000 1.000 115 K CA -0.709 55.587 56.287 0.015 0.000 0.951 115 K CB -0.033 32.475 32.500 0.013 0.000 1.183 115 K HN 0.261 8.517 8.250 0.010 0.000 0.445 116 L N 4.995 126.231 121.223 0.022 0.000 2.352 116 L HA 0.298 4.651 4.340 0.022 0.000 0.269 116 L C -0.786 176.100 176.870 0.027 0.000 1.034 116 L CA -0.773 54.082 54.840 0.025 0.000 0.806 116 L CB 1.726 43.803 42.059 0.031 0.000 1.244 116 L HN 0.292 8.536 8.230 0.023 0.000 0.447 117 T N -4.737 109.832 114.554 0.026 0.000 2.930 117 T HA 0.069 4.435 4.350 0.026 0.000 0.290 117 T C 0.316 175.032 174.700 0.027 0.000 1.052 117 T CA -2.598 59.517 62.100 0.025 0.000 1.017 117 T CB 2.759 71.639 68.868 0.020 0.000 1.137 117 T HN -0.365 7.890 8.240 0.025 0.000 0.511 118 D N 1.493 121.909 120.400 0.026 0.000 2.248 118 D HA -0.423 4.236 4.640 0.032 0.000 0.191 118 D C 2.146 178.462 176.300 0.026 0.000 1.013 118 D CA 4.238 58.255 54.000 0.027 0.000 0.883 118 D CB -0.200 40.614 40.800 0.023 0.000 0.915 118 D HN 0.439 8.824 8.370 0.024 0.000 0.448 119 E N -2.629 117.584 120.200 0.022 0.000 2.023 119 E HA -0.334 4.027 4.350 0.019 0.000 0.196 119 E C 2.444 179.057 176.600 0.023 0.000 1.003 119 E CA 3.093 59.505 56.400 0.020 0.000 0.809 119 E CB -0.403 29.307 29.700 0.017 0.000 0.755 119 E HN 0.227 8.587 8.360 0.021 0.012 0.449 120 E N -1.196 119.018 120.200 0.024 0.000 2.049 120 E HA -0.277 4.087 4.350 0.023 0.000 0.198 120 E C 2.796 179.415 176.600 0.031 0.000 1.007 120 E CA 2.421 58.836 56.400 0.026 0.000 0.809 120 E CB -0.536 29.180 29.700 0.027 0.000 0.749 120 E HN -0.611 7.762 8.360 0.023 0.000 0.450 121 V N 0.213 120.149 119.914 0.037 0.000 2.332 121 V HA -0.517 3.632 4.120 0.049 0.000 0.248 121 V C 1.844 177.961 176.094 0.038 0.000 1.055 121 V CA 4.702 67.029 62.300 0.044 0.000 1.038 121 V CB -0.230 31.623 31.823 0.051 0.000 0.651 121 V HN -0.259 7.952 8.190 0.036 0.000 0.450 122 D N 0.037 120.457 120.400 0.033 0.000 2.133 122 D HA -0.388 4.271 4.640 0.031 0.000 0.192 122 D C 2.584 178.899 176.300 0.025 0.000 1.001 122 D CA 3.802 57.819 54.000 0.029 0.000 0.844 122 D CB -0.531 40.284 40.800 0.024 0.000 0.944 122 D HN 0.192 8.401 8.370 0.032 0.181 0.447 123 E N -2.349 117.865 120.200 0.023 0.000 2.160 123 E HA -0.279 4.081 4.350 0.016 0.000 0.195 123 E C 1.663 178.274 176.600 0.019 0.000 0.991 123 E CA 2.138 58.549 56.400 0.019 0.000 0.810 123 E CB -0.177 29.534 29.700 0.017 0.000 0.742 123 E HN -0.538 7.834 8.360 0.024 0.002 0.466 124 M N 0.140 119.754 119.600 0.025 0.000 2.160 124 M HA -0.278 4.213 4.480 0.019 0.000 0.264 124 M C 2.215 178.527 176.300 0.020 0.000 1.073 124 M CA 3.472 58.787 55.300 0.024 0.000 1.142 124 M CB 0.826 33.446 32.600 0.034 0.000 1.358 124 M HN -0.411 7.745 8.290 0.029 0.151 0.422 125 I N 0.218 120.804 120.570 0.027 0.000 2.151 125 I HA -0.533 3.654 4.170 0.028 0.000 0.243 125 I C 1.556 177.686 176.117 0.022 0.000 1.080 125 I CA 3.301 64.618 61.300 0.029 0.000 1.339 125 I CB -1.388 36.635 38.000 0.038 0.000 1.039 125 I HN 0.314 8.543 8.210 0.031 0.000 0.409 126 R N -3.727 116.785 120.500 0.019 0.000 2.341 126 R HA -0.263 4.086 4.340 0.016 0.000 0.213 126 R C 0.998 177.301 176.300 0.006 0.000 1.082 126 R CA 2.252 58.360 56.100 0.014 0.000 1.017 126 R CB -0.795 29.513 30.300 0.012 0.000 0.860 126 R HN -0.498 7.785 8.270 0.021 0.000 0.473 127 E N -0.690 119.513 120.200 0.004 0.000 2.057 127 E HA -0.068 4.278 4.350 -0.008 0.000 0.190 127 E C 0.441 177.032 176.600 -0.014 0.000 0.969 127 E CA 1.702 58.099 56.400 -0.006 0.000 0.812 127 E CB 0.529 30.226 29.700 -0.004 0.000 0.777 127 E HN -0.102 8.025 8.360 0.009 0.238 0.455 128 A N -1.957 120.857 122.820 -0.010 0.000 1.911 128 A HA -0.011 4.286 4.320 -0.039 0.000 0.212 128 A C -0.302 177.275 177.584 -0.012 0.000 1.189 128 A CA 0.798 52.824 52.037 -0.019 0.000 0.639 128 A CB 1.185 20.184 19.000 -0.002 0.000 0.839 128 A HN -0.759 7.390 8.150 -0.001 0.000 0.449 129 D N -0.418 119.986 120.400 0.007 0.000 2.402 129 D HA -0.205 4.610 4.640 0.023 -0.161 0.268 129 D C 0.332 176.638 176.300 0.011 0.000 1.294 129 D CA 1.126 55.138 54.000 0.020 0.000 0.945 129 D CB -0.486 40.336 40.800 0.037 0.000 1.112 129 D HN -0.115 8.164 8.370 0.012 0.098 0.517 130 I N 5.935 126.509 120.570 0.006 0.000 2.260 130 I HA -0.232 3.934 4.170 -0.006 0.000 0.237 130 I C 1.429 177.555 176.117 0.015 0.000 1.075 130 I CA 1.078 62.378 61.300 0.001 0.000 1.376 130 I CB 0.058 38.051 38.000 -0.012 0.000 1.107 130 I HN -0.179 8.258 8.210 0.005 -0.224 0.420 131 D N -1.046 119.373 120.400 0.031 0.000 2.104 131 D HA -0.240 4.417 4.640 0.028 0.000 0.194 131 D C 1.268 177.590 176.300 0.037 0.000 0.994 131 D CA 1.248 55.271 54.000 0.039 0.000 0.830 131 D CB 0.593 41.432 40.800 0.065 0.000 0.959 131 D HN -0.465 8.053 8.370 0.036 -0.127 0.452 132 G N 1.506 110.333 108.800 0.046 0.000 2.309 132 G HA2 -0.293 3.690 3.960 0.038 0.000 0.183 132 G HA3 -0.293 3.685 3.960 0.030 0.000 0.183 132 G C -1.019 173.909 174.900 0.046 0.000 1.063 132 G CA -0.040 45.084 45.100 0.040 0.000 0.768 132 G HN -0.211 8.371 8.290 0.056 -0.259 0.490 133 D N -0.134 120.306 120.400 0.067 0.000 2.424 133 D HA 0.010 4.676 4.640 0.045 0.000 0.220 133 D C 1.085 177.427 176.300 0.071 0.000 1.150 133 D CA -1.522 52.518 54.000 0.065 0.000 0.831 133 D CB -0.343 40.504 40.800 0.078 0.000 0.981 133 D HN -0.492 8.367 8.370 0.085 -0.438 0.500 134 G N 0.155 108.996 108.800 0.069 0.000 2.221 134 G HA2 -0.502 3.490 3.960 0.057 0.000 0.265 134 G HA3 -0.502 3.491 3.960 0.056 0.000 0.265 134 G C -1.581 173.376 174.900 0.094 0.000 1.041 134 G CA 0.607 45.747 45.100 0.067 0.000 0.807 134 G HN 0.204 8.580 8.290 0.062 -0.049 0.502 135 Q N -3.633 116.244 119.800 0.129 0.000 2.501 135 Q HA 0.440 4.986 4.340 0.151 -0.116 0.288 135 Q C -2.251 173.831 176.000 0.137 0.000 1.051 135 Q CA -1.828 54.085 55.803 0.182 0.000 0.788 135 Q CB 5.253 34.202 28.738 0.352 0.000 1.469 135 Q HN -0.187 8.544 8.270 0.122 -0.388 0.416 136 V N 0.091 120.071 119.914 0.111 0.000 2.383 136 V HA 0.374 4.699 4.120 0.023 -0.192 0.264 136 V C -0.036 176.073 176.094 0.026 0.000 1.001 136 V CA -1.168 61.160 62.300 0.047 0.000 0.828 136 V CB -0.441 31.406 31.823 0.041 0.000 1.069 136 V HN -0.025 8.212 8.190 0.147 0.041 0.451 137 N N 6.368 124.947 118.700 -0.201 0.000 2.263 137 N HA 0.084 4.921 4.740 -0.157 -0.192 0.239 137 N C 0.290 175.751 175.510 -0.081 0.000 1.317 137 N CA -0.248 52.594 53.050 -0.345 0.000 0.909 137 N CB 0.710 38.568 38.487 -1.048 0.000 1.171 137 N HN 0.191 8.744 8.380 -0.264 -0.332 0.492 138 Y N 0.591 120.655 120.300 -0.394 0.000 2.053 138 Y HA -0.527 3.628 4.550 -0.657 0.000 0.277 138 Y C 1.873 177.640 175.900 -0.222 0.000 1.159 138 Y CA 4.566 62.327 58.100 -0.565 0.000 1.125 138 Y CB -0.243 37.735 38.460 -0.804 0.000 0.969 138 Y HN 0.296 8.448 8.280 -0.213 0.000 0.492 139 E N -1.576 118.457 120.200 -0.278 0.000 2.070 139 E HA -0.536 3.558 4.350 -0.427 0.000 0.197 139 E C 1.851 178.297 176.600 -0.257 0.000 1.004 139 E CA 4.136 60.358 56.400 -0.298 0.000 0.805 139 E CB -0.836 28.773 29.700 -0.152 0.000 0.744 139 E HN 0.575 8.855 8.360 -0.134 0.000 0.451 140 E N -1.851 118.247 120.200 -0.169 0.000 2.110 140 E HA -0.294 3.989 4.350 -0.111 0.000 0.193 140 E C 2.431 178.983 176.600 -0.080 0.000 0.988 140 E CA 2.795 59.131 56.400 -0.107 0.000 0.804 140 E CB -0.395 29.265 29.700 -0.066 0.000 0.745 140 E HN 0.181 8.435 8.360 -0.175 0.000 0.458 141 F N 1.705 121.527 119.950 -0.213 0.000 2.113 141 F HA -0.249 4.176 4.527 -0.170 0.000 0.297 141 F C 0.976 176.631 175.800 -0.241 0.000 1.103 141 F CA 2.351 60.235 58.000 -0.193 0.000 1.248 141 F CB 0.195 39.141 39.000 -0.091 0.000 0.999 141 F HN 0.247 8.354 8.300 0.027 0.209 0.475 142 V N -0.084 119.394 119.914 -0.727 0.000 2.252 142 V HA -0.638 2.854 4.120 -1.046 0.000 0.249 142 V C 2.241 178.027 176.094 -0.513 0.000 1.056 142 V CA 4.527 66.351 62.300 -0.793 0.000 1.022 142 V CB -1.040 30.357 31.823 -0.710 0.000 0.641 142 V HN 0.636 8.384 8.190 -0.559 0.106 0.445 143 Q N -2.422 117.166 119.800 -0.353 0.000 2.045 143 Q HA -0.311 3.900 4.340 -0.215 0.000 0.206 143 Q C 2.395 178.267 176.000 -0.214 0.000 0.991 143 Q CA 2.385 58.047 55.803 -0.234 0.000 0.851 143 Q CB -0.515 28.123 28.738 -0.167 0.000 0.911 143 Q HN -0.541 7.524 8.270 -0.342 0.000 0.418 144 M N -0.965 118.509 119.600 -0.210 0.000 2.073 144 M HA -0.441 3.975 4.480 -0.108 0.000 0.258 144 M C 2.212 178.403 176.300 -0.181 0.000 1.070 144 M CA 3.474 58.682 55.300 -0.153 0.000 1.103 144 M CB 0.304 32.846 32.600 -0.096 0.000 1.321 144 M HN -0.782 7.379 8.290 -0.214 0.000 0.405 145 M N -2.913 116.500 119.600 -0.312 0.000 2.106 145 M HA -0.216 4.159 4.480 -0.175 0.000 0.259 145 M C 1.826 178.017 176.300 -0.182 0.000 1.068 145 M CA 1.783 56.920 55.300 -0.272 0.000 1.100 145 M CB -0.755 31.574 32.600 -0.450 0.000 1.351 145 M HN -0.338 7.668 8.290 -0.475 0.000 0.404 146 T N -6.225 108.211 114.554 -0.196 0.000 3.260 146 T HA 0.107 4.391 4.350 -0.109 0.000 0.254 146 T C -1.236 173.400 174.700 -0.107 0.000 0.951 146 T CA -0.791 61.228 62.100 -0.135 0.000 0.918 146 T CB -0.178 68.606 68.868 -0.140 0.000 1.098 146 T HN -0.460 7.535 8.240 -0.253 0.094 0.563 147 A N 1.222 123.985 122.820 -0.096 0.000 2.375 147 A HA 0.244 4.524 4.320 -0.067 0.000 0.291 147 A C -1.748 175.805 177.584 -0.052 0.000 1.160 147 A CA -0.570 51.423 52.037 -0.073 0.000 0.747 147 A CB 1.476 20.430 19.000 -0.077 0.000 1.170 147 A HN -0.519 7.477 8.150 -0.103 0.092 0.458 148 K N 0.000 120.375 120.400 -0.041 0.000 2.780 148 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 148 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 148 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 148 K HN 0.000 8.224 8.250 -0.043 0.000 0.543