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 1qxn_8_A DATA FIRST_RESID 1 DATA SEQUENCE ADMGEKFDAT FKAQVKAAKA DMVMLSPKDA YKLLQENPDI TLIDVRDPDE DATA SEQUENCE LKAMGKPDVK NYKHMSRGKL EPLLAKSGLD PEKPVVVFCK TAARAALAGK DATA SEQUENCE TLREYGFKTI YNSEGGMDKW LEEGLPSLDR SHHHHHH 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 4.359 4.320 0.065 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 D N 0.613 121.011 120.400 -0.003 0.000 2.490 2 D HA 0.066 4.684 4.640 -0.035 0.000 0.246 2 D C 0.686 176.919 176.300 -0.113 0.000 1.196 2 D CA 0.649 54.623 54.000 -0.042 0.000 0.812 2 D CB 0.994 41.774 40.800 -0.033 0.000 1.191 2 D HN 0.134 8.507 8.370 0.005 0.000 0.531 3 M N 1.003 120.516 119.600 -0.145 0.000 2.628 3 M HA 0.088 4.399 4.480 -0.282 0.000 0.232 3 M C 0.880 176.640 176.300 -0.899 0.000 1.128 3 M CA -1.083 54.009 55.300 -0.347 0.000 1.040 3 M CB -0.460 32.025 32.600 -0.192 0.000 1.608 3 M HN -0.041 8.216 8.290 -0.054 0.000 0.507 4 G N -1.174 107.296 108.800 -0.550 0.000 2.450 4 G HA2 -0.308 3.268 3.960 -0.640 0.000 0.220 4 G HA3 -0.308 3.586 3.960 -0.110 0.000 0.220 4 G C 1.077 175.689 174.900 -0.481 0.000 1.130 4 G CA 1.962 46.764 45.100 -0.496 0.000 0.760 4 G HN 0.377 8.411 8.290 -0.246 0.109 0.557 5 E N -0.465 119.525 120.200 -0.350 0.000 2.158 5 E HA -0.196 4.079 4.350 -0.126 0.000 0.191 5 E C 2.212 178.671 176.600 -0.234 0.000 0.982 5 E CA 2.420 58.696 56.400 -0.207 0.000 0.823 5 E CB -0.265 29.358 29.700 -0.130 0.000 0.766 5 E HN -0.540 7.603 8.360 -0.317 0.026 0.468 6 K N -0.281 119.893 120.400 -0.377 0.000 1.984 6 K HA -0.175 4.067 4.320 -0.131 0.000 0.209 6 K C 2.455 178.980 176.600 -0.125 0.000 1.046 6 K CA 3.024 59.167 56.287 -0.241 0.000 0.934 6 K CB -0.043 32.316 32.500 -0.235 0.000 0.717 6 K HN -0.782 7.069 8.250 -0.487 0.106 0.438 7 F N -4.612 115.374 119.950 0.060 0.000 2.259 7 F HA -0.103 4.467 4.527 0.073 0.000 0.298 7 F C 1.547 177.441 175.800 0.156 0.000 1.088 7 F CA 0.183 58.243 58.000 0.100 0.000 1.358 7 F CB -1.820 37.252 39.000 0.121 0.000 1.040 7 F HN -0.522 7.133 8.300 -1.076 0.000 0.505 8 D N 1.280 121.957 120.400 0.462 0.000 2.103 8 D HA -0.452 4.412 4.640 0.374 0.000 0.190 8 D C 1.694 178.120 176.300 0.210 0.000 0.997 8 D CA 3.589 57.783 54.000 0.323 0.000 0.833 8 D CB -0.185 40.726 40.800 0.186 0.000 0.961 8 D HN -0.478 8.036 8.370 0.240 0.000 0.447 9 A N -2.070 120.824 122.820 0.123 0.000 1.883 9 A HA -0.266 4.103 4.320 0.081 0.000 0.217 9 A C 2.441 180.092 177.584 0.113 0.000 1.186 9 A CA 3.153 55.243 52.037 0.089 0.000 0.624 9 A CB -0.526 18.498 19.000 0.041 0.000 0.822 9 A HN -0.612 7.585 8.150 0.078 0.000 0.444 10 T N 1.200 115.829 114.554 0.125 0.000 2.777 10 T HA -0.317 4.075 4.350 0.071 0.000 0.266 10 T C 1.774 176.562 174.700 0.146 0.000 1.040 10 T CA 3.834 65.996 62.100 0.104 0.000 1.141 10 T CB -0.370 68.543 68.868 0.075 0.000 0.868 10 T HN -0.754 7.561 8.240 0.125 0.000 0.444 11 F N 2.799 122.796 119.950 0.077 0.000 2.120 11 F HA -0.418 4.136 4.527 0.045 0.000 0.300 11 F C 1.407 177.230 175.800 0.038 0.000 1.095 11 F CA 3.062 61.096 58.000 0.058 0.000 1.249 11 F CB -0.005 39.036 39.000 0.069 0.000 0.995 11 F HN 0.638 9.036 8.300 0.360 0.118 0.480 12 K N -1.663 118.917 120.400 0.300 0.000 2.211 12 K HA -0.342 4.076 4.320 0.163 0.000 0.203 12 K C 2.196 178.871 176.600 0.124 0.000 1.050 12 K CA 2.753 59.141 56.287 0.169 0.000 0.945 12 K CB -0.420 32.143 32.500 0.105 0.000 0.732 12 K HN -0.133 8.280 8.250 0.283 0.007 0.451 13 A N -0.686 122.200 122.820 0.110 0.000 1.872 13 A HA -0.144 4.210 4.320 0.057 0.000 0.214 13 A C 2.405 180.023 177.584 0.056 0.000 1.187 13 A CA 2.757 54.834 52.037 0.066 0.000 0.614 13 A CB -0.611 18.418 19.000 0.048 0.000 0.826 13 A HN -0.332 7.720 8.150 0.129 0.175 0.442 14 Q N -1.185 118.648 119.800 0.056 0.000 2.020 14 Q HA -0.266 4.081 4.340 0.012 0.000 0.198 14 Q C 2.594 178.629 176.000 0.059 0.000 0.974 14 Q CA 2.846 58.665 55.803 0.026 0.000 0.829 14 Q CB 0.353 29.068 28.738 -0.038 0.000 0.894 14 Q HN -0.442 7.869 8.270 0.069 0.000 0.433 15 V N -0.996 118.995 119.914 0.130 0.000 2.515 15 V HA -0.297 3.893 4.120 0.116 0.000 0.250 15 V C 2.051 178.197 176.094 0.087 0.000 1.058 15 V CA 2.876 65.263 62.300 0.145 0.000 1.064 15 V CB -0.023 31.957 31.823 0.262 0.000 0.675 15 V HN 0.171 8.473 8.190 0.187 0.000 0.461 16 K N -0.480 119.967 120.400 0.078 0.000 2.211 16 K HA -0.252 4.097 4.320 0.048 0.000 0.203 16 K C 1.932 178.554 176.600 0.038 0.000 1.050 16 K CA 2.882 59.200 56.287 0.052 0.000 0.945 16 K CB -0.335 32.194 32.500 0.048 0.000 0.732 16 K HN -0.559 7.747 8.250 0.094 0.000 0.451 17 A N -1.617 121.224 122.820 0.035 0.000 2.019 17 A HA -0.157 4.175 4.320 0.019 0.000 0.219 17 A C 1.361 178.954 177.584 0.015 0.000 1.164 17 A CA 2.427 54.477 52.037 0.021 0.000 0.644 17 A CB -0.936 18.073 19.000 0.015 0.000 0.805 17 A HN -0.440 7.707 8.150 0.042 0.028 0.449 18 A N -3.056 119.776 122.820 0.020 0.000 1.969 18 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 18 A C 1.031 178.622 177.584 0.011 0.000 1.169 18 A CA 2.556 54.600 52.037 0.011 0.000 0.635 18 A CB -0.523 18.488 19.000 0.019 0.000 0.810 18 A HN -0.487 7.525 8.150 0.031 0.156 0.445 19 K N -2.089 118.323 120.400 0.021 0.000 2.296 19 K HA -0.135 4.201 4.320 0.026 0.000 0.200 19 K C 1.246 177.860 176.600 0.024 0.000 1.048 19 K CA 1.987 58.289 56.287 0.025 0.000 0.966 19 K CB 0.056 32.575 32.500 0.030 0.000 0.754 19 K HN -0.536 7.594 8.250 0.026 0.135 0.466 20 A N -1.363 121.468 122.820 0.019 0.000 2.081 20 A HA 0.001 4.333 4.320 0.021 0.000 0.214 20 A C 0.600 178.188 177.584 0.007 0.000 1.158 20 A CA 1.367 53.414 52.037 0.016 0.000 0.724 20 A CB -0.022 18.988 19.000 0.016 0.000 0.826 20 A HN -0.665 7.339 8.150 0.018 0.157 0.463 21 D N -1.521 118.878 120.400 -0.002 0.000 2.178 21 D HA -0.169 4.462 4.640 -0.016 0.000 0.201 21 D C -0.054 176.233 176.300 -0.022 0.000 0.980 21 D CA 2.485 56.475 54.000 -0.017 0.000 0.842 21 D CB 0.596 41.377 40.800 -0.031 0.000 0.948 21 D HN -0.290 8.047 8.370 0.001 0.034 0.472 22 M N -7.008 112.584 119.600 -0.013 0.000 2.775 22 M HA 0.135 4.596 4.480 -0.032 0.000 0.296 22 M C -1.205 175.102 176.300 0.012 0.000 1.248 22 M CA -1.236 54.053 55.300 -0.018 0.000 0.800 22 M CB 3.077 35.658 32.600 -0.030 0.000 1.765 22 M HN -1.119 7.149 8.290 -0.003 0.021 0.472 23 V N 0.621 120.543 119.914 0.013 0.000 2.421 23 V HA -0.015 4.140 4.120 0.059 0.000 0.271 23 V C -0.702 175.468 176.094 0.128 0.000 1.031 23 V CA -0.103 62.237 62.300 0.067 0.000 1.032 23 V CB -0.337 31.529 31.823 0.071 0.000 1.009 23 V HN 0.138 8.311 8.190 -0.028 0.000 0.477 24 M N 7.786 127.450 119.600 0.106 0.000 2.266 24 M HA 0.108 4.809 4.480 0.123 -0.148 0.340 24 M C -1.047 175.331 176.300 0.128 0.000 1.486 24 M CA -0.454 54.913 55.300 0.112 0.000 1.209 24 M CB -1.158 31.490 32.600 0.080 0.000 1.714 24 M HN 0.360 8.700 8.290 0.082 0.000 0.459 25 L N 6.250 127.567 121.223 0.157 0.000 2.329 25 L HA 0.402 4.800 4.340 0.097 0.000 0.279 25 L C -0.934 176.001 176.870 0.109 0.000 1.014 25 L CA -1.313 53.598 54.840 0.119 0.000 0.814 25 L CB 3.221 45.336 42.059 0.093 0.000 1.257 25 L HN 0.967 9.307 8.230 0.183 0.000 0.424 26 S N 4.008 119.754 115.700 0.075 0.000 2.565 26 S HA 0.301 4.842 4.470 0.118 0.000 0.276 26 S C -0.441 174.204 174.600 0.075 0.000 1.326 26 S CA -2.070 56.179 58.200 0.082 0.000 1.045 26 S CB -0.514 62.714 63.200 0.045 0.000 0.918 26 S HN 0.448 8.791 8.310 0.054 0.000 0.505 27 P HA -0.242 4.303 4.420 0.209 0.000 0.220 27 P C 0.958 178.196 177.300 -0.103 0.000 1.144 27 P CA 2.302 65.463 63.100 0.101 0.000 0.800 27 P CB 0.041 31.845 31.700 0.174 0.000 0.772 28 K N -2.635 117.702 120.400 -0.105 0.000 2.062 28 K HA -0.189 4.014 4.320 -0.194 0.000 0.205 28 K C 1.967 178.539 176.600 -0.047 0.000 1.051 28 K CA 3.741 59.958 56.287 -0.117 0.000 0.941 28 K CB -0.711 31.731 32.500 -0.097 0.000 0.719 28 K HN 0.037 8.207 8.250 -0.053 0.048 0.440 29 D N -0.365 120.011 120.400 -0.039 0.000 2.224 29 D HA -0.133 4.473 4.640 -0.056 0.000 0.205 29 D C 1.762 178.005 176.300 -0.096 0.000 0.965 29 D CA 2.950 56.916 54.000 -0.056 0.000 0.852 29 D CB 0.345 41.118 40.800 -0.045 0.000 0.947 29 D HN -0.536 7.734 8.370 -0.028 0.083 0.494 30 A N -0.350 122.433 122.820 -0.062 0.000 1.872 30 A HA -0.183 3.985 4.320 -0.253 0.000 0.214 30 A C 1.664 179.250 177.584 0.004 0.000 1.187 30 A CA 3.012 55.000 52.037 -0.081 0.000 0.614 30 A CB -0.599 18.416 19.000 0.025 0.000 0.826 30 A HN 0.231 8.259 8.150 -0.018 0.112 0.442 31 Y N -0.099 120.173 120.300 -0.048 0.000 2.293 31 Y HA -0.385 4.219 4.550 0.091 0.000 0.291 31 Y C 1.393 177.257 175.900 -0.060 0.000 1.137 31 Y CA 2.840 60.927 58.100 -0.021 0.000 1.202 31 Y CB 0.056 38.405 38.460 -0.184 0.000 0.990 31 Y HN -0.137 8.113 8.280 0.128 0.106 0.537 32 K N 0.152 120.458 120.400 -0.156 0.000 2.009 32 K HA -0.382 3.781 4.320 -0.261 0.000 0.210 32 K C 2.282 178.747 176.600 -0.226 0.000 1.049 32 K CA 3.194 59.357 56.287 -0.206 0.000 0.929 32 K CB -0.617 31.820 32.500 -0.105 0.000 0.714 32 K HN -0.427 7.779 8.250 -0.042 0.019 0.440 33 L N -4.344 116.770 121.223 -0.181 0.000 2.217 33 L HA -0.126 4.141 4.340 -0.121 0.000 0.211 33 L C 1.996 178.781 176.870 -0.141 0.000 1.107 33 L CA 2.956 57.709 54.840 -0.146 0.000 0.783 33 L CB -0.647 41.322 42.059 -0.150 0.000 0.919 33 L HN -0.788 7.338 8.230 -0.173 0.000 0.442 34 L N -1.001 120.119 121.223 -0.171 0.000 2.017 34 L HA -0.362 3.952 4.340 -0.043 0.000 0.208 34 L C 1.947 178.702 176.870 -0.192 0.000 1.073 34 L CA 2.972 57.739 54.840 -0.121 0.000 0.745 34 L CB 0.010 42.052 42.059 -0.028 0.000 0.894 34 L HN -0.362 7.631 8.230 -0.188 0.124 0.432 35 Q N -4.276 115.266 119.800 -0.430 0.000 2.311 35 Q HA -0.329 3.866 4.340 -0.241 0.000 0.203 35 Q C 1.317 177.198 176.000 -0.199 0.000 0.954 35 Q CA 2.215 57.787 55.803 -0.384 0.000 0.885 35 Q CB -0.082 28.241 28.738 -0.692 0.000 0.963 35 Q HN 0.110 7.894 8.270 -0.637 0.104 0.471 36 E N -1.653 118.442 120.200 -0.175 0.000 2.276 36 E HA -0.105 4.193 4.350 -0.088 0.000 0.193 36 E C 0.736 177.300 176.600 -0.060 0.000 0.983 36 E CA 0.588 56.927 56.400 -0.101 0.000 0.861 36 E CB 0.512 30.154 29.700 -0.096 0.000 0.817 36 E HN -0.677 7.425 8.360 -0.214 0.130 0.485 37 N N 0.453 119.120 118.700 -0.055 0.000 2.511 37 N HA 0.413 5.147 4.740 -0.011 0.000 0.249 37 N C -1.456 174.052 175.510 -0.003 0.000 0.971 37 N CA -2.074 50.966 53.050 -0.017 0.000 0.938 37 N CB 1.225 39.712 38.487 0.000 0.000 1.131 37 N HN -0.175 8.059 8.380 -0.081 0.097 0.505 38 P HA 0.116 4.724 4.420 0.021 -0.176 0.242 38 P C -0.932 176.387 177.300 0.032 0.000 1.197 38 P CA 1.251 64.362 63.100 0.019 0.000 0.765 38 P CB 0.245 31.954 31.700 0.015 0.000 0.936 39 D N -3.379 117.043 120.400 0.036 0.000 2.380 39 D HA 0.049 4.716 4.640 0.046 0.000 0.212 39 D C -0.942 175.401 176.300 0.072 0.000 1.021 39 D CA 0.131 54.160 54.000 0.048 0.000 0.884 39 D CB 0.881 41.705 40.800 0.041 0.000 1.001 39 D HN 0.161 8.442 8.370 0.029 0.106 0.506 40 I N 1.688 122.303 120.570 0.075 0.000 2.363 40 I HA 0.251 4.772 4.170 0.141 -0.267 0.292 40 I C -0.404 175.777 176.117 0.106 0.000 1.075 40 I CA 0.112 61.477 61.300 0.109 0.000 1.333 40 I CB -0.339 37.721 38.000 0.100 0.000 1.415 40 I HN -0.864 7.273 8.210 0.054 0.105 0.502 41 T N 7.730 122.362 114.554 0.131 0.000 2.867 41 T HA 0.474 5.066 4.350 0.124 -0.168 0.282 41 T C -1.200 173.593 174.700 0.154 0.000 1.000 41 T CA -1.908 60.271 62.100 0.131 0.000 1.042 41 T CB 1.609 70.546 68.868 0.116 0.000 0.973 41 T HN -0.179 8.150 8.240 0.148 0.000 0.465 42 L N 5.922 127.249 121.223 0.174 0.000 2.264 42 L HA 0.527 5.135 4.340 0.160 -0.171 0.289 42 L C -2.097 174.927 176.870 0.257 0.000 1.044 42 L CA -1.197 53.752 54.840 0.181 0.000 0.807 42 L CB 1.957 44.075 42.059 0.097 0.000 1.192 42 L HN 0.560 8.904 8.230 0.190 0.000 0.425 43 I N 8.105 128.795 120.570 0.201 0.000 2.307 43 I HA 0.526 5.066 4.170 0.200 -0.250 0.289 43 I C -1.479 174.769 176.117 0.218 0.000 1.021 43 I CA -0.984 60.426 61.300 0.183 0.000 1.224 43 I CB 0.923 38.975 38.000 0.086 0.000 1.376 43 I HN 1.087 9.399 8.210 0.172 0.000 0.470 44 D N 8.111 128.718 120.400 0.345 0.000 2.163 44 D HA 0.388 5.300 4.640 0.216 -0.142 0.248 44 D C -0.908 175.517 176.300 0.209 0.000 1.035 44 D CA -1.502 52.683 54.000 0.309 0.000 0.872 44 D CB 3.001 44.022 40.800 0.367 0.000 1.183 44 D HN -0.072 8.592 8.370 0.489 0.000 0.445 45 V N 0.316 120.281 119.914 0.085 0.000 2.305 45 V HA 0.335 4.411 4.120 -0.073 0.000 0.275 45 V C -1.867 174.251 176.094 0.038 0.000 1.020 45 V CA -1.592 60.712 62.300 0.007 0.000 0.811 45 V CB -1.173 30.627 31.823 -0.038 0.000 1.031 45 V HN -0.216 8.001 8.190 0.046 0.000 0.439 46 R N 4.971 125.578 120.500 0.178 0.000 2.698 46 R HA 0.331 4.694 4.340 0.037 0.000 0.275 46 R C -1.564 174.861 176.300 0.208 0.000 1.001 46 R CA -3.083 53.094 56.100 0.128 0.000 0.896 46 R CB 4.689 35.020 30.300 0.052 0.000 1.218 46 R HN -0.619 7.871 8.270 0.367 0.000 0.462 47 D N 4.190 124.646 120.400 0.092 0.000 2.414 47 D HA 0.187 4.889 4.640 0.104 0.000 0.242 47 D C -0.009 176.338 176.300 0.078 0.000 1.129 47 D CA -0.214 53.836 54.000 0.083 0.000 0.885 47 D CB -0.127 40.695 40.800 0.036 0.000 1.198 47 D HN 0.327 8.724 8.370 0.045 0.000 0.437 48 P HA -0.245 4.189 4.420 0.022 0.000 0.219 48 P C 0.707 178.018 177.300 0.020 0.000 1.146 48 P CA 2.272 65.403 63.100 0.051 0.000 0.808 48 P CB 0.352 32.092 31.700 0.067 0.000 0.779 49 D N -2.523 117.891 120.400 0.024 0.000 2.123 49 D HA -0.176 4.476 4.640 0.020 0.000 0.200 49 D C 2.060 178.372 176.300 0.020 0.000 0.976 49 D CA 3.440 57.452 54.000 0.019 0.000 0.831 49 D CB -0.223 40.586 40.800 0.016 0.000 0.974 49 D HN 0.253 8.606 8.370 0.029 0.035 0.469 50 E N 0.468 120.677 120.200 0.015 0.000 2.106 50 E HA -0.270 4.094 4.350 0.025 0.000 0.192 50 E C 2.128 178.734 176.600 0.010 0.000 0.984 50 E CA 2.691 59.100 56.400 0.015 0.000 0.806 50 E CB -0.159 29.543 29.700 0.004 0.000 0.750 50 E HN -0.605 7.764 8.360 0.015 0.000 0.458 51 L N -1.697 119.518 121.223 -0.013 0.000 2.079 51 L HA -0.263 4.210 4.340 -0.047 -0.161 0.210 51 L C 1.973 178.838 176.870 -0.008 0.000 1.081 51 L CA 3.489 58.303 54.840 -0.043 0.000 0.752 51 L CB 0.017 42.003 42.059 -0.123 0.000 0.896 51 L HN -0.570 7.639 8.230 -0.010 0.015 0.433 52 K N -2.832 117.577 120.400 0.015 0.000 2.076 52 K HA -0.269 4.073 4.320 0.037 0.000 0.204 52 K C 1.549 178.206 176.600 0.094 0.000 1.051 52 K CA 2.979 59.293 56.287 0.045 0.000 0.949 52 K CB -0.045 32.481 32.500 0.043 0.000 0.726 52 K HN -0.834 7.293 8.250 0.012 0.130 0.443 53 A N -3.031 119.849 122.820 0.100 0.000 1.901 53 A HA 0.006 4.498 4.320 0.286 0.000 0.210 53 A C 1.427 179.128 177.584 0.195 0.000 1.208 53 A CA 2.075 54.221 52.037 0.182 0.000 0.644 53 A CB 0.265 19.328 19.000 0.105 0.000 0.863 53 A HN -0.203 7.986 8.150 0.065 0.000 0.454 54 M N -3.921 115.739 119.600 0.101 0.000 2.552 54 M HA -0.036 4.504 4.480 0.101 0.000 0.264 54 M C 0.778 177.108 176.300 0.050 0.000 1.159 54 M CA 1.201 56.548 55.300 0.078 0.000 1.176 54 M CB 2.019 34.651 32.600 0.054 0.000 1.327 54 M HN -0.223 8.002 8.290 0.072 0.109 0.481 55 G N -2.688 106.132 108.800 0.033 0.000 2.355 55 G HA2 -0.125 3.984 3.960 0.011 0.000 0.619 55 G HA3 -0.125 3.852 3.960 0.028 0.000 0.619 55 G C -2.592 172.301 174.900 -0.010 0.000 1.337 55 G CA -0.433 44.677 45.100 0.017 0.000 0.993 55 G HN -0.282 8.027 8.290 0.032 0.000 0.599 56 K N -3.266 117.111 120.400 -0.038 0.000 2.509 56 K HA 0.513 4.748 4.320 -0.141 0.000 0.266 56 K C -2.770 173.694 176.600 -0.226 0.000 0.987 56 K CA -2.848 53.358 56.287 -0.135 0.000 0.868 56 K CB 1.243 33.675 32.500 -0.114 0.000 1.421 56 K HN -0.348 7.892 8.250 -0.018 0.000 0.444 57 P HA 0.061 4.407 4.420 -0.348 -0.135 0.267 57 P C -1.298 175.821 177.300 -0.301 0.000 1.205 57 P CA 0.040 62.752 63.100 -0.646 0.000 0.765 57 P CB 0.083 30.967 31.700 -1.361 0.000 0.828 58 D N 5.699 126.104 120.400 0.009 0.000 2.540 58 D HA 0.125 4.817 4.640 0.088 0.000 0.251 58 D C -1.316 175.079 176.300 0.159 0.000 1.159 58 D CA -1.281 52.769 54.000 0.083 0.000 0.974 58 D CB -0.278 40.570 40.800 0.080 0.000 0.996 58 D HN 0.248 8.583 8.370 0.154 0.128 0.512 59 V N 0.877 120.906 119.914 0.191 0.000 3.103 59 V HA 0.450 4.767 4.120 0.329 0.000 0.318 59 V C -0.355 175.870 176.094 0.219 0.000 1.114 59 V CA -3.112 59.357 62.300 0.281 0.000 1.020 59 V CB 3.640 35.685 31.823 0.370 0.000 1.085 59 V HN -0.743 7.538 8.190 0.153 0.000 0.446 60 K N -0.527 119.982 120.400 0.181 0.000 2.057 60 K HA -0.201 4.188 4.320 0.116 0.000 0.206 60 K C 0.304 176.976 176.600 0.120 0.000 1.050 60 K CA 2.296 58.657 56.287 0.124 0.000 0.935 60 K CB 0.006 32.555 32.500 0.082 0.000 0.715 60 K HN 0.240 8.606 8.250 0.193 0.000 0.439 61 N N -0.476 118.305 118.700 0.135 0.000 2.776 61 N HA 0.120 4.921 4.740 0.102 0.000 0.245 61 N C -2.250 173.374 175.510 0.190 0.000 1.121 61 N CA -0.899 52.227 53.050 0.125 0.000 0.852 61 N CB -0.352 38.189 38.487 0.091 0.000 1.142 61 N HN -0.232 8.234 8.380 0.144 0.000 0.514 62 Y N 3.818 124.149 120.300 0.051 0.000 2.391 62 Y HA 0.524 5.262 4.550 0.040 -0.164 0.341 62 Y C -1.663 174.268 175.900 0.051 0.000 0.965 62 Y CA -1.538 56.587 58.100 0.041 0.000 1.067 62 Y CB 2.805 41.276 38.460 0.018 0.000 1.199 62 Y HN -0.100 8.293 8.280 0.187 0.000 0.450 63 K N 7.919 128.154 120.400 -0.275 0.000 2.450 63 K HA 0.360 4.386 4.320 -0.489 0.000 0.257 63 K C -1.587 174.798 176.600 -0.359 0.000 0.953 63 K CA -1.773 54.288 56.287 -0.377 0.000 0.844 63 K CB 2.070 34.505 32.500 -0.110 0.000 1.103 63 K HN 0.741 8.935 8.250 0.090 0.109 0.429 64 H N 7.224 125.948 119.070 -0.578 0.000 2.723 64 H HA 0.229 4.961 4.556 0.009 -0.171 0.294 64 H C -0.668 174.608 175.328 -0.087 0.000 1.079 64 H CA -0.322 55.610 56.048 -0.193 0.000 1.411 64 H CB 0.831 30.521 29.762 -0.121 0.000 1.439 64 H HN 0.541 8.523 8.280 -0.497 0.000 0.474 65 M N 9.704 129.096 119.600 -0.346 0.000 2.131 65 M HA 0.139 4.506 4.480 -0.188 0.000 0.345 65 M C -1.887 174.214 176.300 -0.332 0.000 1.060 65 M CA -0.984 54.163 55.300 -0.254 0.000 1.011 65 M CB 0.759 33.284 32.600 -0.125 0.000 1.328 65 M HN -0.419 7.697 8.290 -0.290 0.000 0.396 66 S N 4.836 120.342 115.700 -0.323 0.000 2.489 66 S HA 0.231 4.563 4.470 -0.229 0.000 0.291 66 S C -0.809 173.733 174.600 -0.097 0.000 1.151 66 S CA -0.243 57.827 58.200 -0.216 0.000 1.082 66 S CB 1.056 64.172 63.200 -0.140 0.000 1.019 66 S HN 0.255 8.406 8.310 -0.266 0.000 0.492 67 R N 3.206 123.666 120.500 -0.067 0.000 4.463 67 R HA 0.147 4.471 4.340 -0.027 0.000 0.244 67 R C 0.040 176.324 176.300 -0.027 0.000 0.918 67 R CA -0.233 55.844 56.100 -0.037 0.000 0.668 67 R CB 0.649 30.928 30.300 -0.035 0.000 1.969 67 R HN 0.059 8.286 8.270 -0.072 0.000 0.368 68 G N -0.055 108.734 108.800 -0.019 0.000 2.396 68 G HA2 -0.088 3.865 3.960 -0.012 0.000 0.214 68 G HA3 -0.088 3.867 3.960 -0.010 0.000 0.214 68 G C 0.551 175.441 174.900 -0.016 0.000 1.166 68 G CA 1.238 46.329 45.100 -0.014 0.000 0.793 68 G HN -0.046 8.420 8.290 -0.018 -0.187 0.533 69 K N -0.878 119.511 120.400 -0.018 0.000 3.461 69 K HA 0.138 4.442 4.320 -0.027 0.000 0.173 69 K C -1.040 175.546 176.600 -0.024 0.000 1.017 69 K CA -0.648 55.627 56.287 -0.020 0.000 0.848 69 K CB 0.229 32.724 32.500 -0.008 0.000 0.733 69 K HN 0.041 8.722 8.250 -0.018 -0.442 0.475 70 L N -5.486 115.714 121.223 -0.039 0.000 5.144 70 L HA -0.442 3.862 4.340 -0.060 0.000 0.440 70 L C -0.295 176.562 176.870 -0.023 0.000 1.049 70 L CA 2.329 57.142 54.840 -0.045 0.000 1.070 70 L CB -1.579 40.447 42.059 -0.054 0.000 1.866 70 L HN -0.409 7.794 8.230 -0.045 0.000 0.743 71 E N -0.427 119.767 120.200 -0.010 0.000 2.055 71 E HA -0.294 4.065 4.350 0.014 0.000 0.209 71 E C -0.557 176.042 176.600 -0.003 0.000 1.036 71 E CA 3.742 60.143 56.400 0.002 0.000 0.849 71 E CB -2.484 27.219 29.700 0.004 0.000 0.767 71 E HN 0.440 8.660 8.360 -0.011 0.134 0.461 72 P HA -0.041 4.375 4.420 -0.006 0.000 0.229 72 P C 0.235 177.530 177.300 -0.008 0.000 1.160 72 P CA 1.460 64.555 63.100 -0.008 0.000 0.777 72 P CB -0.291 31.404 31.700 -0.010 0.000 0.814 73 L N -3.286 117.928 121.223 -0.015 0.000 2.477 73 L HA 0.033 4.363 4.340 -0.016 0.000 0.220 73 L C 1.292 178.156 176.870 -0.011 0.000 1.106 73 L CA 1.600 56.428 54.840 -0.020 0.000 0.851 73 L CB -0.004 42.031 42.059 -0.040 0.000 0.994 73 L HN -0.570 7.489 8.230 -0.018 0.159 0.462 74 L N 0.089 121.311 121.223 -0.002 0.000 2.217 74 L HA 0.026 4.374 4.340 0.013 0.000 0.211 74 L C 1.105 177.998 176.870 0.038 0.000 1.107 74 L CA 2.853 57.703 54.840 0.017 0.000 0.783 74 L CB -0.347 41.725 42.059 0.021 0.000 0.919 74 L HN 0.011 8.098 8.230 -0.004 0.140 0.442 75 A N -2.941 119.895 122.820 0.026 0.000 2.016 75 A HA -0.183 4.163 4.320 0.043 0.000 0.217 75 A C 1.380 178.976 177.584 0.020 0.000 1.162 75 A CA 2.419 54.473 52.037 0.027 0.000 0.662 75 A CB -0.451 18.557 19.000 0.014 0.000 0.812 75 A HN -0.268 7.864 8.150 0.015 0.027 0.450 76 K N -2.487 117.920 120.400 0.011 0.000 2.366 76 K HA -0.166 4.157 4.320 0.006 0.000 0.198 76 K C 1.325 177.930 176.600 0.008 0.000 1.044 76 K CA 1.870 58.161 56.287 0.005 0.000 0.973 76 K CB -0.312 32.186 32.500 -0.003 0.000 0.767 76 K HN -0.321 7.795 8.250 0.007 0.138 0.475 77 S N -2.064 113.644 115.700 0.015 0.000 2.377 77 S HA -0.057 4.416 4.470 0.005 0.000 0.223 77 S C 0.968 175.586 174.600 0.030 0.000 1.030 77 S CA 1.121 59.331 58.200 0.018 0.000 0.970 77 S CB 0.889 64.104 63.200 0.024 0.000 0.830 77 S HN -0.578 7.596 8.310 0.019 0.148 0.473 78 G N 2.229 111.055 108.800 0.042 0.000 2.683 78 G HA2 -0.287 3.695 3.960 0.037 0.000 0.234 78 G HA3 -0.287 3.691 3.960 0.031 0.000 0.234 78 G C -0.879 174.059 174.900 0.063 0.000 1.135 78 G CA -0.139 44.986 45.100 0.042 0.000 0.975 78 G HN -0.589 7.729 8.290 0.047 0.000 0.511 79 L N -0.005 121.281 121.223 0.104 0.000 2.357 79 L HA 0.165 4.588 4.340 0.139 0.000 0.273 79 L C -1.017 175.907 176.870 0.090 0.000 1.080 79 L CA -0.465 54.476 54.840 0.168 0.000 0.803 79 L CB 0.829 43.093 42.059 0.341 0.000 1.174 79 L HN -0.367 7.927 8.230 0.106 0.000 0.443 80 D N 1.452 121.828 120.400 -0.041 0.000 2.490 80 D HA 0.377 4.930 4.640 -0.146 0.000 0.232 80 D C -1.072 174.875 176.300 -0.588 0.000 1.053 80 D CA -2.866 51.014 54.000 -0.200 0.000 0.914 80 D CB 2.929 43.657 40.800 -0.119 0.000 1.431 80 D HN -0.121 8.243 8.370 -0.011 0.000 0.483 81 P HA 0.107 3.725 4.420 -1.459 -0.073 0.247 81 P C -1.266 175.748 177.300 -0.477 0.000 1.225 81 P CA 0.947 63.597 63.100 -0.749 0.000 0.768 81 P CB 0.534 32.033 31.700 -0.335 0.000 1.020 82 E N -5.691 114.305 120.200 -0.340 0.000 2.562 82 E HA 0.092 4.354 4.350 -0.147 0.000 0.214 82 E C -0.383 176.151 176.600 -0.111 0.000 0.979 82 E CA -0.580 55.717 56.400 -0.172 0.000 1.002 82 E CB -0.156 29.480 29.700 -0.106 0.000 1.048 82 E HN 0.155 8.201 8.360 -0.341 0.110 0.488 83 K N 1.408 121.725 120.400 -0.139 0.000 2.234 83 K HA 0.358 4.692 4.320 0.024 0.000 0.282 83 K C -1.720 174.957 176.600 0.129 0.000 1.039 83 K CA -2.841 53.455 56.287 0.015 0.000 0.928 83 K CB 0.423 32.958 32.500 0.059 0.000 1.039 83 K HN -0.496 7.467 8.250 -0.301 0.107 0.470 84 P HA 0.528 5.254 4.420 0.158 -0.212 0.293 84 P C -1.680 175.773 177.300 0.255 0.000 1.313 84 P CA -1.156 62.060 63.100 0.194 0.000 0.787 84 P CB 0.321 32.146 31.700 0.208 0.000 0.910 85 V N 0.308 120.376 119.914 0.258 0.000 2.925 85 V HA 0.807 5.216 4.120 0.251 -0.139 0.311 85 V C -1.997 174.285 176.094 0.314 0.000 1.104 85 V CA -3.065 59.385 62.300 0.249 0.000 0.954 85 V CB 3.812 35.739 31.823 0.174 0.000 1.022 85 V HN 0.718 9.020 8.190 0.187 0.000 0.427 86 V N 3.332 123.430 119.914 0.306 0.000 2.680 86 V HA 0.860 5.464 4.120 0.372 -0.261 0.309 86 V C -2.279 173.935 176.094 0.201 0.000 1.052 86 V CA -3.727 58.765 62.300 0.320 0.000 0.908 86 V CB 3.802 35.795 31.823 0.283 0.000 1.001 86 V HN 0.046 8.379 8.190 0.238 0.000 0.431 87 V N 4.625 124.648 119.914 0.182 0.000 2.435 87 V HA 1.025 5.497 4.120 0.153 -0.261 0.290 87 V C -2.239 173.994 176.094 0.230 0.000 1.030 87 V CA -3.346 59.047 62.300 0.155 0.000 0.881 87 V CB 0.913 32.783 31.823 0.078 0.000 0.983 87 V HN 0.866 9.066 8.190 0.195 0.107 0.445 88 F N 7.553 127.508 119.950 0.009 0.000 2.495 88 F HA 0.358 4.893 4.527 0.013 0.000 0.327 88 F C -1.656 174.130 175.800 -0.023 0.000 1.103 88 F CA -2.542 55.442 58.000 -0.028 0.000 0.949 88 F CB 3.004 41.904 39.000 -0.167 0.000 1.142 88 F HN 0.208 8.656 8.300 0.247 0.000 0.457 89 C N 7.342 126.297 119.300 -0.576 0.000 2.354 89 C HA -0.282 3.833 4.460 -0.574 0.000 0.285 89 C C -1.454 173.418 174.990 -0.198 0.000 0.735 89 C CA 0.310 59.016 59.018 -0.520 0.000 2.908 89 C CB -1.657 25.759 27.740 -0.539 0.000 1.643 89 C HN 0.718 8.699 8.230 -0.415 0.000 0.366 90 K N 4.894 125.217 120.400 -0.128 0.000 2.469 90 K HA 0.270 4.711 4.320 -0.056 -0.154 0.204 90 K C -0.254 176.314 176.600 -0.054 0.000 1.047 90 K CA 0.409 56.660 56.287 -0.060 0.000 1.072 90 K CB 0.292 32.782 32.500 -0.016 0.000 0.863 90 K HN 0.033 8.198 8.250 -0.140 0.000 0.530 91 T N -2.504 112.004 114.554 -0.077 0.000 3.206 91 T HA -0.045 4.279 4.350 -0.044 0.000 0.253 91 T C -0.298 174.367 174.700 -0.059 0.000 1.042 91 T CA 1.092 63.156 62.100 -0.059 0.000 0.931 91 T CB -1.066 67.766 68.868 -0.058 0.000 1.029 91 T HN -0.046 8.068 8.240 -0.115 0.057 0.564 92 A N 0.669 123.454 122.820 -0.059 0.000 2.261 92 A HA 0.091 4.383 4.320 -0.046 0.000 0.143 92 A C -0.745 176.815 177.584 -0.039 0.000 1.427 92 A CA 0.718 52.726 52.037 -0.049 0.000 2.118 92 A CB -0.336 18.634 19.000 -0.050 0.000 2.116 92 A HN -0.604 7.417 8.150 -0.063 0.091 1.034 93 A N -1.075 121.720 122.820 -0.043 0.000 2.014 93 A HA -0.238 4.068 4.320 -0.023 0.000 0.218 93 A C -0.438 177.128 177.584 -0.029 0.000 1.163 93 A CA 0.831 52.849 52.037 -0.032 0.000 0.652 93 A CB 0.009 18.991 19.000 -0.031 0.000 0.808 93 A HN 0.307 8.424 8.150 -0.056 0.000 0.449 94 R N -6.366 114.111 120.500 -0.038 0.000 2.233 94 R HA -0.352 4.000 4.340 -0.031 -0.031 0.355 94 R C -0.879 175.407 176.300 -0.023 0.000 1.099 94 R CA 0.141 56.225 56.100 -0.026 0.000 0.867 94 R CB -2.297 27.998 30.300 -0.010 0.000 2.603 94 R HN 0.061 8.270 8.270 -0.052 0.030 0.487 95 A N 3.026 125.831 122.820 -0.025 0.000 2.216 95 A HA -0.199 4.111 4.320 -0.016 0.000 0.214 95 A C 0.809 178.388 177.584 -0.008 0.000 1.160 95 A CA 2.291 54.321 52.037 -0.011 0.000 0.725 95 A CB -0.097 18.909 19.000 0.011 0.000 0.784 95 A HN 0.296 8.327 8.150 -0.036 0.098 0.472 96 A N -0.855 121.960 122.820 -0.008 0.000 1.978 96 A HA -0.205 4.109 4.320 -0.010 0.000 0.220 96 A C 1.876 179.442 177.584 -0.030 0.000 1.170 96 A CA 2.675 54.705 52.037 -0.012 0.000 0.636 96 A CB -0.615 18.384 19.000 -0.002 0.000 0.810 96 A HN 0.320 8.383 8.150 -0.007 0.083 0.448 97 L N -3.371 117.836 121.223 -0.025 0.000 2.141 97 L HA -0.199 4.120 4.340 -0.034 0.000 0.209 97 L C 1.864 178.706 176.870 -0.047 0.000 1.094 97 L CA 2.452 57.273 54.840 -0.031 0.000 0.763 97 L CB -1.386 40.663 42.059 -0.017 0.000 0.908 97 L HN -0.416 7.785 8.230 -0.018 0.018 0.437 98 A N -1.164 121.628 122.820 -0.047 0.000 1.898 98 A HA -0.122 4.165 4.320 -0.055 0.000 0.214 98 A C 2.230 179.749 177.584 -0.109 0.000 1.183 98 A CA 2.659 54.660 52.037 -0.061 0.000 0.622 98 A CB -0.313 18.663 19.000 -0.041 0.000 0.824 98 A HN -0.313 7.675 8.150 -0.036 0.141 0.444 99 G N -2.912 105.827 108.800 -0.101 0.000 2.559 99 G HA2 -0.073 3.767 3.960 -0.200 0.000 0.209 99 G HA3 -0.073 3.833 3.960 -0.090 0.000 0.209 99 G C 0.763 175.557 174.900 -0.177 0.000 1.151 99 G CA 0.963 45.978 45.100 -0.141 0.000 0.824 99 G HN -0.193 8.058 8.290 -0.065 0.000 0.543 100 K N 0.939 121.258 120.400 -0.136 0.000 2.209 100 K HA -0.243 3.997 4.320 -0.134 0.000 0.204 100 K C 1.743 178.199 176.600 -0.241 0.000 1.048 100 K CA 3.141 59.340 56.287 -0.146 0.000 0.940 100 K CB -0.260 32.184 32.500 -0.094 0.000 0.729 100 K HN -0.156 8.035 8.250 -0.098 0.000 0.451 101 T N -2.372 112.007 114.554 -0.292 0.000 2.770 101 T HA -0.235 3.785 4.350 -0.551 0.000 0.263 101 T C 0.953 175.122 174.700 -0.885 0.000 1.039 101 T CA 2.757 64.539 62.100 -0.530 0.000 1.142 101 T CB -0.518 68.186 68.868 -0.274 0.000 0.868 101 T HN -0.591 7.484 8.240 -0.216 0.035 0.435 102 L N -0.054 120.857 121.223 -0.519 0.000 2.042 102 L HA -0.358 3.866 4.340 -0.194 0.000 0.210 102 L C 1.980 178.698 176.870 -0.255 0.000 1.076 102 L CA 2.877 57.444 54.840 -0.456 0.000 0.749 102 L CB -0.290 41.243 42.059 -0.876 0.000 0.893 102 L HN -0.503 7.495 8.230 -0.386 0.000 0.432 103 R N -2.713 117.643 120.500 -0.240 0.000 2.148 103 R HA -0.285 4.088 4.340 0.054 0.000 0.227 103 R C 2.108 178.347 176.300 -0.101 0.000 1.103 103 R CA 2.759 58.810 56.100 -0.083 0.000 0.983 103 R CB -0.682 29.564 30.300 -0.090 0.000 0.874 103 R HN -0.566 7.527 8.270 -0.295 0.000 0.451 104 E N -1.704 118.332 120.200 -0.274 0.000 2.482 104 E HA -0.211 4.073 4.350 -0.110 0.000 0.196 104 E C 0.182 176.715 176.600 -0.111 0.000 1.047 104 E CA 1.690 57.944 56.400 -0.244 0.000 0.869 104 E CB -0.277 29.212 29.700 -0.351 0.000 0.836 104 E HN -0.512 7.452 8.360 -0.413 0.148 0.520 105 Y N -2.121 118.217 120.300 0.063 0.000 2.539 105 Y HA 0.123 4.706 4.550 0.056 0.000 0.284 105 Y C 0.389 176.355 175.900 0.109 0.000 1.134 105 Y CA -0.363 57.788 58.100 0.085 0.000 1.251 105 Y CB 1.422 39.946 38.460 0.106 0.000 1.260 105 Y HN -0.576 7.390 8.280 -0.179 0.206 0.528 106 G N -0.974 108.009 108.800 0.305 0.000 2.246 106 G HA2 -0.172 3.872 3.960 0.141 0.000 0.196 106 G HA3 -0.172 3.878 3.960 0.150 0.000 0.196 106 G C -2.608 172.438 174.900 0.244 0.000 2.264 106 G CA 0.203 45.427 45.100 0.207 0.000 1.089 106 G HN -0.200 8.278 8.290 0.315 0.000 0.599 107 F N 0.764 120.716 119.950 0.004 0.000 2.593 107 F HA 0.263 4.909 4.527 0.008 -0.114 0.320 107 F C -0.130 175.651 175.800 -0.031 0.000 1.060 107 F CA -1.350 56.645 58.000 -0.008 0.000 0.940 107 F CB 3.684 42.672 39.000 -0.019 0.000 1.268 107 F HN -0.199 8.260 8.300 0.265 0.000 0.475 108 K N 1.073 121.499 120.400 0.044 0.000 1.965 108 K HA -0.089 4.227 4.320 -0.007 0.000 0.214 108 K C 0.140 176.745 176.600 0.007 0.000 1.042 108 K CA 1.906 58.198 56.287 0.008 0.000 0.950 108 K CB 0.781 33.269 32.500 -0.020 0.000 0.733 108 K HN 0.589 8.798 8.250 -0.069 0.000 0.441 109 T N -1.738 112.813 114.554 -0.005 0.000 2.965 109 T HA 0.233 4.456 4.350 -0.211 0.000 0.306 109 T C -2.204 172.285 174.700 -0.352 0.000 0.991 109 T CA -0.477 61.505 62.100 -0.197 0.000 1.001 109 T CB 1.689 70.455 68.868 -0.170 0.000 0.984 109 T HN -0.311 7.965 8.240 0.061 0.000 0.446 110 I N 6.442 126.757 120.570 -0.425 0.000 2.436 110 I HA 0.944 5.249 4.170 -0.254 -0.288 0.289 110 I C -2.468 173.397 176.117 -0.420 0.000 1.010 110 I CA -1.834 59.261 61.300 -0.341 0.000 1.098 110 I CB 3.287 41.190 38.000 -0.161 0.000 1.266 110 I HN 0.373 8.376 8.210 -0.345 0.000 0.434 111 Y N 5.548 125.875 120.300 0.046 0.000 2.468 111 Y HA 0.673 5.406 4.550 0.046 -0.156 0.342 111 Y C -1.325 174.610 175.900 0.058 0.000 1.021 111 Y CA -2.484 55.648 58.100 0.053 0.000 1.079 111 Y CB 2.734 41.235 38.460 0.068 0.000 1.226 111 Y HN 0.630 8.976 8.280 0.110 0.000 0.460 112 N N 0.715 119.545 118.700 0.216 0.000 2.314 112 N HA 0.515 5.489 4.740 0.164 -0.135 0.304 112 N C -1.200 174.424 175.510 0.189 0.000 1.073 112 N CA -1.613 51.535 53.050 0.163 0.000 0.822 112 N CB 4.252 42.796 38.487 0.094 0.000 1.280 112 N HN 0.799 9.205 8.380 0.219 0.105 0.489 113 S N 3.199 119.029 115.700 0.217 0.000 2.545 113 S HA 0.525 5.384 4.470 0.267 -0.228 0.275 113 S C 0.445 175.164 174.600 0.198 0.000 1.299 113 S CA -0.973 57.396 58.200 0.281 0.000 1.048 113 S CB 0.877 64.401 63.200 0.540 0.000 0.938 113 S HN 0.202 8.638 8.310 0.210 0.000 0.496 114 E N 5.905 126.215 120.200 0.184 0.000 2.283 114 E HA 0.044 4.457 4.350 0.105 0.000 0.278 114 E C 0.783 177.475 176.600 0.153 0.000 1.027 114 E CA -0.233 56.247 56.400 0.134 0.000 0.843 114 E CB 1.333 31.095 29.700 0.103 0.000 1.062 114 E HN -0.537 7.943 8.360 0.200 0.000 0.401 115 G N 4.041 112.902 108.800 0.102 0.000 2.554 115 G HA2 -0.334 3.662 3.960 0.059 0.000 0.253 115 G HA3 -0.334 3.703 3.960 0.128 0.000 0.253 115 G C -1.964 172.967 174.900 0.052 0.000 1.172 115 G CA -0.071 45.084 45.100 0.091 0.000 0.950 115 G HN 0.215 8.550 8.290 0.075 0.000 0.557 116 G N -1.931 106.904 108.800 0.058 0.000 2.435 116 G HA2 0.129 3.883 3.960 -0.343 0.000 0.296 116 G HA3 0.129 3.992 3.960 -0.161 0.000 0.296 116 G C -0.670 174.100 174.900 -0.216 0.000 1.240 116 G CA 0.032 45.027 45.100 -0.176 0.000 0.872 116 G HN -0.588 7.798 8.290 0.161 0.000 0.480 117 M N 2.514 121.868 119.600 -0.410 0.000 2.202 117 M HA -0.300 4.133 4.480 -0.079 0.000 0.262 117 M C 0.881 177.269 176.300 0.146 0.000 1.063 117 M CA 2.567 57.779 55.300 -0.147 0.000 1.097 117 M CB -0.218 32.277 32.600 -0.175 0.000 1.382 117 M HN -0.056 7.976 8.290 -0.429 0.000 0.413 118 D N -3.146 117.294 120.400 0.066 0.000 2.182 118 D HA -0.339 4.351 4.640 0.083 0.000 0.201 118 D C 1.617 177.999 176.300 0.137 0.000 0.986 118 D CA 3.538 57.590 54.000 0.086 0.000 0.847 118 D CB -0.767 40.057 40.800 0.039 0.000 0.942 118 D HN 0.489 8.833 8.370 -0.008 0.021 0.467 119 K N -0.146 120.370 120.400 0.193 0.000 2.155 119 K HA -0.079 4.307 4.320 0.109 0.000 0.203 119 K C 1.895 178.630 176.600 0.226 0.000 1.052 119 K CA 2.512 58.914 56.287 0.191 0.000 0.948 119 K CB -0.193 32.436 32.500 0.215 0.000 0.728 119 K HN -0.383 7.852 8.250 0.192 0.131 0.448 120 W N -0.184 121.235 121.300 0.199 0.000 2.354 120 W HA -0.324 4.325 4.660 -0.018 0.000 0.315 120 W C 1.540 178.061 176.519 0.003 0.000 1.206 120 W CA 3.394 60.794 57.345 0.093 0.000 1.290 120 W CB 0.208 29.800 29.460 0.219 0.000 1.152 120 W HN -0.863 7.599 8.180 0.672 0.122 0.489 121 L N -2.732 118.644 121.223 0.255 0.000 2.046 121 L HA -0.396 3.999 4.340 0.091 0.000 0.208 121 L C 3.342 180.225 176.870 0.023 0.000 1.077 121 L CA 3.230 58.136 54.840 0.111 0.000 0.747 121 L CB -0.264 41.864 42.059 0.114 0.000 0.896 121 L HN -0.371 8.064 8.230 0.342 0.000 0.432 122 E N 0.090 120.311 120.200 0.036 0.000 2.077 122 E HA -0.293 4.059 4.350 0.003 0.000 0.193 122 E C 1.558 178.133 176.600 -0.042 0.000 0.989 122 E CA 2.795 59.197 56.400 0.004 0.000 0.800 122 E CB -0.018 29.695 29.700 0.022 0.000 0.746 122 E HN -0.309 8.100 8.360 0.082 0.000 0.452 123 E N -3.675 116.475 120.200 -0.082 0.000 2.511 123 E HA -0.055 4.233 4.350 -0.102 0.000 0.196 123 E C -0.244 176.242 176.600 -0.191 0.000 1.066 123 E CA -0.544 55.770 56.400 -0.144 0.000 0.871 123 E CB 0.135 29.713 29.700 -0.203 0.000 0.863 123 E HN -0.397 7.820 8.360 -0.063 0.105 0.520 124 G N -1.091 107.607 108.800 -0.170 0.000 2.198 124 G HA2 -0.364 3.587 3.960 -0.119 0.000 0.260 124 G HA3 -0.364 3.513 3.960 -0.137 0.000 0.260 124 G C 0.264 174.997 174.900 -0.279 0.000 1.025 124 G CA 0.704 45.703 45.100 -0.168 0.000 0.769 124 G HN -0.490 7.506 8.290 -0.125 0.219 0.507 125 L N -0.250 120.692 121.223 -0.468 0.000 2.453 125 L HA 0.205 4.125 4.340 -0.700 0.000 0.261 125 L C -1.455 175.118 176.870 -0.494 0.000 1.179 125 L CA -2.213 52.156 54.840 -0.785 0.000 0.813 125 L CB -0.267 40.785 42.059 -1.677 0.000 1.110 125 L HN -0.288 7.650 8.230 -0.450 0.023 0.466 126 P HA -0.015 4.348 4.420 -0.095 0.000 0.260 126 P C -1.754 175.632 177.300 0.143 0.000 1.207 126 P CA 0.768 63.792 63.100 -0.126 0.000 0.780 126 P CB -0.488 31.125 31.700 -0.144 0.000 0.789 127 S N 2.064 117.827 115.700 0.105 0.000 2.569 127 S HA 0.507 5.265 4.470 0.149 -0.199 0.280 127 S C -0.918 173.715 174.600 0.056 0.000 1.111 127 S CA -1.615 56.666 58.200 0.135 0.000 0.887 127 S CB 4.061 67.372 63.200 0.185 0.000 1.095 127 S HN -0.271 8.061 8.310 0.036 0.000 0.476 128 L N 2.405 123.649 121.223 0.034 0.000 2.272 128 L HA 0.154 4.507 4.340 0.022 0.000 0.284 128 L C -1.667 175.209 176.870 0.011 0.000 1.045 128 L CA -0.237 54.617 54.840 0.023 0.000 0.842 128 L CB -0.193 41.885 42.059 0.032 0.000 1.224 128 L HN 1.060 9.183 8.230 0.017 0.118 0.430 129 D N 2.315 122.714 120.400 -0.002 0.000 2.738 129 D HA 0.236 4.866 4.640 -0.016 0.000 0.237 129 D C -1.064 175.192 176.300 -0.073 0.000 1.123 129 D CA -1.249 52.735 54.000 -0.027 0.000 0.856 129 D CB 2.875 43.664 40.800 -0.017 0.000 1.552 129 D HN -0.186 8.183 8.370 -0.002 0.000 0.480 130 R N 1.203 121.619 120.500 -0.140 0.000 2.196 130 R HA 0.096 4.371 4.340 -0.109 0.000 0.340 130 R C -0.052 175.989 176.300 -0.432 0.000 1.043 130 R CA -0.720 55.258 56.100 -0.203 0.000 0.883 130 R CB 0.761 30.995 30.300 -0.109 0.000 1.078 130 R HN 0.264 8.462 8.270 -0.120 0.000 0.462 131 S N 6.058 121.634 115.700 -0.206 0.000 2.465 131 S HA -0.072 4.318 4.470 -0.133 0.000 0.307 131 S C 0.548 175.118 174.600 -0.050 0.000 1.187 131 S CA 0.535 58.665 58.200 -0.116 0.000 1.141 131 S CB -0.057 63.139 63.200 -0.006 0.000 1.108 131 S HN 0.563 8.803 8.310 -0.117 0.000 0.525 132 H N 8.163 127.320 119.070 0.143 0.000 3.220 132 H HA -0.008 4.600 4.556 0.087 0.000 0.225 132 H C -0.314 175.112 175.328 0.163 0.000 1.869 132 H CA -0.419 55.712 56.048 0.138 0.000 1.428 132 H CB -1.774 28.110 29.762 0.203 0.000 1.792 132 H HN 0.452 8.562 8.280 -0.284 0.000 0.595 133 H N -0.004 119.138 119.070 0.121 0.000 2.539 133 H HA -0.034 4.597 4.556 0.125 0.000 0.267 133 H C 0.431 175.801 175.328 0.070 0.000 0.982 133 H CA 1.125 57.222 56.048 0.081 0.000 1.146 133 H CB 0.846 30.609 29.762 0.003 0.000 1.382 133 H HN -0.385 7.994 8.280 0.269 0.062 0.577 134 H N 0.271 119.381 119.070 0.067 0.000 2.638 134 H HA 0.132 4.731 4.556 0.073 0.000 0.293 134 H C -0.635 174.645 175.328 -0.079 0.000 1.316 134 H CA -0.660 55.391 56.048 0.005 0.000 1.099 134 H CB -1.090 28.654 29.762 -0.031 0.000 1.515 134 H HN 0.095 8.408 8.280 0.190 0.081 0.505 135 H N 0.143 119.337 119.070 0.207 0.000 2.528 135 H HA 0.327 4.955 4.556 0.119 0.000 0.256 135 H C -0.106 175.289 175.328 0.111 0.000 1.204 135 H CA -0.536 55.582 56.048 0.118 0.000 0.955 135 H CB -0.059 29.727 29.762 0.041 0.000 1.817 135 H HN -0.721 7.588 8.280 0.206 0.094 0.579 136 H N -0.964 118.216 119.070 0.184 0.000 2.462 136 H HA -0.119 4.504 4.556 0.112 0.000 0.292 136 H C -0.911 174.549 175.328 0.219 0.000 1.049 136 H CA 1.249 57.391 56.048 0.157 0.000 1.334 136 H CB 0.344 30.194 29.762 0.146 0.000 1.404 136 H HN 0.148 8.652 8.280 0.481 0.065 0.544 137 H N 0.000 118.888 119.070 -0.303 0.000 2.539 137 H HA 0.000 4.453 4.556 -0.171 0.000 0.296 137 H CA 0.000 55.860 56.048 -0.313 0.000 1.023 137 H CB 0.000 29.396 29.762 -0.609 0.000 1.292 137 H HN 0.000 8.336 8.280 0.148 0.033 0.496