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 2kaa_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIVTcRPKL DGREKPFKVD VATAQAQARK AGLTTGKSGD PHRYFAGDHI DATA SEQUENCE RWGVNNcDKA DAILWEYPIY WVGKNAEWAK DVKTSQQKGG PTPIRVVYAN DATA SEQUENCE SRGAVQYcGV MTHSKVDKNN QGKEFFEKcD 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 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 P HA 0.051 4.486 4.420 0.026 0.000 0.226 2 P C -0.581 176.732 177.300 0.021 0.000 1.153 2 P CA 0.087 63.195 63.100 0.014 0.000 0.777 2 P CB 0.479 32.170 31.700 -0.015 0.000 0.794 3 I N 0.765 121.351 120.570 0.027 0.000 2.517 3 I HA -0.222 3.970 4.170 0.037 0.000 0.285 3 I C -0.775 175.373 176.117 0.052 0.000 1.106 3 I CA 0.248 61.571 61.300 0.038 0.000 1.402 3 I CB 0.742 38.764 38.000 0.037 0.000 1.399 3 I HN -0.528 7.640 8.210 0.024 0.056 0.535 4 V N 5.236 125.190 119.914 0.066 0.000 3.105 4 V HA 0.548 4.709 4.120 0.068 0.000 0.311 4 V C -2.130 174.014 176.094 0.084 0.000 1.282 4 V CA -2.596 59.751 62.300 0.077 0.000 1.065 4 V CB 3.947 35.828 31.823 0.097 0.000 1.136 4 V HN 0.896 9.126 8.190 0.067 0.000 0.469 5 T N -3.669 110.938 114.554 0.088 0.000 3.172 5 T HA 0.534 5.156 4.350 0.113 -0.205 0.320 5 T C 0.881 175.644 174.700 0.104 0.000 1.085 5 T CA -1.458 60.702 62.100 0.099 0.000 1.052 5 T CB 1.709 70.627 68.868 0.084 0.000 1.107 5 T HN -0.140 8.152 8.240 0.087 0.000 0.458 6 c N 5.607 124.286 118.600 0.132 0.000 2.801 6 c HA -0.230 4.401 4.570 0.101 0.000 0.376 6 c C 0.618 174.766 174.090 0.096 0.000 1.323 6 c CA 1.846 58.248 56.329 0.122 0.000 2.170 6 c CB -0.337 42.262 42.510 0.148 0.000 2.650 6 c HN 0.472 8.712 8.230 0.156 0.085 0.736 7 R N 1.357 121.898 120.500 0.067 0.000 3.472 7 R HA 0.322 4.679 4.340 0.028 0.000 0.322 7 R C -2.606 173.712 176.300 0.031 0.000 1.330 7 R CA -2.533 53.592 56.100 0.041 0.000 1.387 7 R CB -0.838 29.486 30.300 0.040 0.000 1.446 7 R HN -0.009 8.452 8.270 0.064 -0.152 0.628 8 P HA 0.097 4.622 4.420 0.016 -0.095 0.276 8 P C -1.787 175.487 177.300 -0.043 0.000 1.252 8 P CA -1.241 61.858 63.100 -0.003 0.000 0.802 8 P CB 1.076 32.777 31.700 0.001 0.000 1.035 9 K N -0.667 119.712 120.400 -0.035 0.000 2.235 9 K HA 0.238 4.687 4.320 -0.050 -0.159 0.266 9 K C 0.080 176.636 176.600 -0.073 0.000 0.980 9 K CA -1.278 54.983 56.287 -0.043 0.000 0.849 9 K CB 2.155 34.650 32.500 -0.009 0.000 1.098 9 K HN 0.239 8.479 8.250 -0.017 0.000 0.445 10 L N 6.164 127.331 121.223 -0.093 0.000 2.129 10 L HA 0.129 4.553 4.340 -0.118 -0.154 0.200 10 L C 0.456 177.287 176.870 -0.065 0.000 1.159 10 L CA 1.733 56.511 54.840 -0.103 0.000 0.795 10 L CB 0.437 42.419 42.059 -0.129 0.000 0.951 10 L HN 0.054 8.232 8.230 -0.087 0.000 0.463 11 D N -2.708 117.659 120.400 -0.055 0.000 2.720 11 D HA 0.140 4.759 4.640 -0.035 0.000 0.285 11 D C -0.205 176.077 176.300 -0.031 0.000 1.359 11 D CA -0.385 53.591 54.000 -0.040 0.000 0.818 11 D CB 0.508 41.285 40.800 -0.038 0.000 1.108 11 D HN 0.089 8.422 8.370 -0.062 0.000 0.474 12 G N -0.879 107.903 108.800 -0.030 0.000 2.352 12 G HA2 -0.272 3.673 3.960 -0.025 0.000 0.204 12 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.204 12 G C -1.423 173.463 174.900 -0.023 0.000 1.004 12 G CA 0.046 45.132 45.100 -0.023 0.000 0.648 12 G HN 0.054 8.253 8.290 -0.034 0.070 0.491 13 R N 0.742 121.223 120.500 -0.031 0.000 2.474 13 R HA 0.282 4.608 4.340 -0.023 0.000 0.295 13 R C -1.069 175.207 176.300 -0.040 0.000 0.980 13 R CA -1.026 55.055 56.100 -0.031 0.000 0.934 13 R CB 1.273 31.553 30.300 -0.033 0.000 1.101 13 R HN -0.262 7.915 8.270 -0.037 0.070 0.469 14 E N 4.035 124.217 120.200 -0.030 0.000 2.290 14 E HA 0.211 4.735 4.350 -0.036 -0.196 0.277 14 E C -0.212 176.359 176.600 -0.048 0.000 1.035 14 E CA -0.021 56.360 56.400 -0.032 0.000 0.873 14 E CB 0.272 29.966 29.700 -0.010 0.000 1.029 14 E HN 0.279 8.626 8.360 -0.021 0.000 0.419 15 K N 6.140 126.492 120.400 -0.080 0.000 2.270 15 K HA 0.370 4.645 4.320 -0.076 0.000 0.255 15 K C -2.351 174.193 176.600 -0.094 0.000 0.936 15 K CA -3.497 52.727 56.287 -0.105 0.000 0.809 15 K CB 2.285 34.682 32.500 -0.172 0.000 1.131 15 K HN 0.445 8.642 8.250 -0.089 0.000 0.427 16 P HA 0.091 4.762 4.420 0.029 -0.234 0.270 16 P C -1.517 175.794 177.300 0.018 0.000 1.242 16 P CA -0.368 62.733 63.100 0.001 0.000 0.768 16 P CB 0.287 31.994 31.700 0.012 0.000 0.820 17 F N 6.798 126.691 119.950 -0.095 0.000 2.390 17 F HA -0.005 4.385 4.527 -0.228 0.000 0.361 17 F C -0.555 175.190 175.800 -0.091 0.000 1.124 17 F CA -2.652 55.250 58.000 -0.163 0.000 1.149 17 F CB 1.258 40.135 39.000 -0.206 0.000 1.160 17 F HN 0.145 8.491 8.300 0.173 0.057 0.501 18 K N 8.704 129.273 120.400 0.281 0.000 2.404 18 K HA -0.203 4.201 4.320 0.140 0.000 0.271 18 K C -0.634 176.054 176.600 0.146 0.000 1.130 18 K CA 0.852 57.247 56.287 0.180 0.000 1.181 18 K CB -2.059 30.563 32.500 0.203 0.000 0.840 18 K HN 0.575 9.011 8.250 0.309 0.000 0.483 19 V N -0.905 119.077 119.914 0.114 0.000 2.624 19 V HA 0.324 4.509 4.120 0.108 0.000 0.294 19 V C -2.625 173.517 176.094 0.080 0.000 1.077 19 V CA -1.995 60.361 62.300 0.093 0.000 0.905 19 V CB 2.451 34.316 31.823 0.070 0.000 1.025 19 V HN 0.030 8.286 8.190 0.108 0.000 0.440 20 D N 4.843 125.280 120.400 0.061 0.000 2.198 20 D HA 0.126 4.785 4.640 0.032 0.000 0.245 20 D C 0.153 176.433 176.300 -0.033 0.000 1.079 20 D CA -1.524 52.490 54.000 0.024 0.000 0.854 20 D CB 1.780 42.594 40.800 0.022 0.000 1.148 20 D HN -0.280 8.133 8.370 0.071 0.000 0.456 21 V N 4.437 124.314 119.914 -0.062 0.000 2.332 21 V HA -0.484 3.461 4.120 -0.292 0.000 0.248 21 V C 1.318 177.235 176.094 -0.295 0.000 1.055 21 V CA 4.354 66.524 62.300 -0.217 0.000 1.038 21 V CB -0.375 31.355 31.823 -0.155 0.000 0.651 21 V HN 0.589 8.662 8.190 -0.016 0.108 0.450 22 A N -2.414 120.308 122.820 -0.163 0.000 1.859 22 A HA -0.294 3.929 4.320 -0.162 0.000 0.218 22 A C 2.560 180.053 177.584 -0.151 0.000 1.209 22 A CA 3.518 55.470 52.037 -0.142 0.000 0.639 22 A CB -1.199 17.755 19.000 -0.077 0.000 0.835 22 A HN 0.147 8.222 8.150 -0.104 0.013 0.450 23 T N 0.515 115.010 114.554 -0.099 0.000 2.720 23 T HA -0.424 3.888 4.350 -0.065 0.000 0.268 23 T C 1.557 176.193 174.700 -0.107 0.000 1.037 23 T CA 4.003 66.062 62.100 -0.069 0.000 1.144 23 T CB -0.363 68.501 68.868 -0.006 0.000 0.864 23 T HN -0.649 7.809 8.240 -0.068 -0.258 0.444 24 A N 1.236 123.956 122.820 -0.167 0.000 1.865 24 A HA -0.466 3.826 4.320 -0.046 0.000 0.217 24 A C 1.667 179.071 177.584 -0.301 0.000 1.191 24 A CA 3.562 55.479 52.037 -0.200 0.000 0.623 24 A CB -1.037 17.787 19.000 -0.294 0.000 0.826 24 A HN -0.248 7.727 8.150 -0.164 0.077 0.444 25 Q N -1.178 118.317 119.800 -0.510 0.000 2.167 25 Q HA -0.319 3.845 4.340 -0.294 0.000 0.202 25 Q C 2.153 178.002 176.000 -0.253 0.000 0.970 25 Q CA 2.839 58.418 55.803 -0.374 0.000 0.855 25 Q CB -0.044 28.465 28.738 -0.381 0.000 0.911 25 Q HN 0.185 8.094 8.270 -0.603 0.000 0.438 26 A N -0.433 122.263 122.820 -0.207 0.000 1.877 26 A HA -0.373 3.850 4.320 -0.162 0.000 0.216 26 A C 2.058 179.536 177.584 -0.177 0.000 1.186 26 A CA 3.302 55.242 52.037 -0.162 0.000 0.620 26 A CB -0.800 18.132 19.000 -0.113 0.000 0.822 26 A HN -0.107 7.803 8.150 -0.212 0.113 0.443 27 Q N -1.804 117.908 119.800 -0.147 0.000 2.119 27 Q HA -0.369 3.875 4.340 -0.159 0.000 0.201 27 Q C 2.143 177.927 176.000 -0.359 0.000 0.972 27 Q CA 2.926 58.636 55.803 -0.154 0.000 0.847 27 Q CB -0.320 28.456 28.738 0.064 0.000 0.903 27 Q HN 0.493 8.588 8.270 -0.115 0.107 0.433 28 A N 0.481 123.069 122.820 -0.386 0.000 1.855 28 A HA -0.291 3.503 4.320 -0.877 0.000 0.215 28 A C 2.040 179.175 177.584 -0.750 0.000 1.191 28 A CA 2.728 54.296 52.037 -0.782 0.000 0.613 28 A CB -0.659 17.848 19.000 -0.821 0.000 0.829 28 A HN -0.129 7.858 8.150 -0.272 0.000 0.442 29 R N -1.376 118.839 120.500 -0.475 0.000 2.081 29 R HA -0.272 3.854 4.340 -0.357 0.000 0.235 29 R C 1.964 178.080 176.300 -0.306 0.000 1.131 29 R CA 2.419 58.313 56.100 -0.344 0.000 0.960 29 R CB -0.149 30.009 30.300 -0.236 0.000 0.856 29 R HN -0.093 7.943 8.270 -0.390 0.000 0.436 30 K N -2.476 117.743 120.400 -0.301 0.000 2.002 30 K HA -0.220 3.980 4.320 -0.200 0.000 0.209 30 K C 1.579 177.987 176.600 -0.320 0.000 1.048 30 K CA 2.458 58.588 56.287 -0.261 0.000 0.930 30 K CB -0.041 32.326 32.500 -0.222 0.000 0.714 30 K HN -0.267 7.698 8.250 -0.305 0.102 0.438 31 A N -5.135 117.384 122.820 -0.502 0.000 1.969 31 A HA -0.136 3.931 4.320 -0.421 0.000 0.218 31 A C 0.124 177.499 177.584 -0.348 0.000 1.169 31 A CA 1.075 52.789 52.037 -0.539 0.000 0.635 31 A CB 0.629 18.995 19.000 -1.057 0.000 0.810 31 A HN -0.253 7.436 8.150 -0.592 0.106 0.445 32 G N -1.718 106.870 108.800 -0.354 0.000 2.692 32 G HA2 -0.367 3.587 3.960 -0.349 0.000 0.248 32 G HA3 -0.367 3.410 3.960 -0.304 0.000 0.248 32 G C -0.862 173.784 174.900 -0.423 0.000 1.340 32 G CA 0.168 45.077 45.100 -0.318 0.000 0.896 32 G HN -0.234 7.715 8.290 -0.425 0.086 0.570 33 L N 0.360 121.224 121.223 -0.600 0.000 2.978 33 L HA 0.211 3.116 4.340 -2.392 0.000 0.239 33 L C -0.791 175.418 176.870 -1.102 0.000 1.293 33 L CA -0.946 53.086 54.840 -1.347 0.000 1.085 33 L CB -1.766 39.774 42.059 -0.865 0.000 1.432 33 L HN 0.248 8.238 8.230 -0.402 0.000 0.512 34 T N -1.833 112.302 114.554 -0.698 0.000 3.031 34 T HA 0.231 4.533 4.350 -0.081 0.000 0.305 34 T C -1.319 173.337 174.700 -0.074 0.000 0.985 34 T CA -1.089 60.871 62.100 -0.233 0.000 1.008 34 T CB 2.421 71.216 68.868 -0.123 0.000 1.005 34 T HN -0.742 7.028 8.240 -0.634 0.090 0.444 35 T N 4.660 119.297 114.554 0.138 0.000 2.906 35 T HA 0.097 4.514 4.350 0.112 0.000 0.295 35 T C -0.863 173.930 174.700 0.156 0.000 1.075 35 T CA -1.397 60.807 62.100 0.174 0.000 1.005 35 T CB 1.198 70.232 68.868 0.278 0.000 1.136 35 T HN 0.042 8.433 8.240 0.251 0.000 0.498 36 G N 3.968 112.842 108.800 0.124 0.000 3.724 36 G HA2 -0.122 3.911 3.960 0.121 0.000 0.212 36 G HA3 -0.122 3.904 3.960 0.111 0.000 0.212 36 G C -0.297 174.656 174.900 0.087 0.000 0.928 36 G CA 0.948 46.111 45.100 0.104 0.000 0.879 36 G HN 0.453 8.818 8.290 0.126 0.000 0.424 37 K N 0.196 120.644 120.400 0.081 0.000 2.077 37 K HA -0.205 4.150 4.320 0.058 0.000 0.213 37 K C -0.156 176.492 176.600 0.080 0.000 1.051 37 K CA 1.857 58.187 56.287 0.071 0.000 0.929 37 K CB -0.802 31.737 32.500 0.066 0.000 0.715 37 K HN 0.266 8.565 8.250 0.081 0.000 0.451 38 S N -2.337 113.426 115.700 0.105 0.000 3.608 38 S HA 0.041 4.568 4.470 0.096 0.000 0.234 38 S C -0.646 174.039 174.600 0.141 0.000 1.077 38 S CA 0.094 58.364 58.200 0.117 0.000 0.827 38 S CB 1.979 65.259 63.200 0.133 0.000 0.964 38 S HN -0.319 8.053 8.310 0.117 0.008 0.547 39 G N 0.453 109.355 108.800 0.169 0.000 4.180 39 G HA2 0.119 4.176 3.960 0.161 0.000 0.166 39 G HA3 0.119 4.188 3.960 0.181 0.000 0.166 39 G C -2.458 172.514 174.900 0.120 0.000 0.816 39 G CA 0.161 45.378 45.100 0.196 0.000 0.880 39 G HN 0.261 8.656 8.290 0.175 0.000 0.399 40 D N 1.236 121.679 120.400 0.071 0.000 2.198 40 D HA 0.560 4.715 4.640 -0.808 0.000 0.247 40 D C -0.969 175.428 176.300 0.163 0.000 1.010 40 D CA -2.581 51.326 54.000 -0.154 0.000 0.880 40 D CB 0.567 41.313 40.800 -0.090 0.000 1.209 40 D HN -0.869 7.620 8.370 0.197 0.000 0.451 41 P HA -0.036 4.403 4.420 0.032 0.000 0.000 41 P C -1.302 175.998 177.300 0.001 0.000 0.000 41 P CA -0.133 63.080 63.100 0.190 0.000 0.000 41 P CB 1.080 33.044 31.700 0.439 0.000 0.000 42 H N -2.949 116.411 119.070 0.485 0.000 2.747 42 H HA 0.298 4.943 4.556 0.148 0.000 0.371 42 H C -0.336 174.870 175.328 -0.204 0.000 1.161 42 H CA -1.785 54.357 56.048 0.157 0.000 1.167 42 H CB 2.838 32.625 29.762 0.041 0.000 1.732 42 H HN 0.479 8.971 8.280 0.354 0.000 0.544 43 R N 2.024 122.185 120.500 -0.565 0.000 2.316 43 R HA 0.001 3.376 4.340 -1.817 -0.125 0.314 43 R C -0.975 175.094 176.300 -0.386 0.000 1.069 43 R CA -0.358 55.151 56.100 -0.984 0.000 0.959 43 R CB -0.287 29.518 30.300 -0.826 0.000 0.987 43 R HN 0.372 8.457 8.270 -0.308 0.000 0.446 44 Y N 7.743 127.779 120.300 -0.440 0.000 2.313 44 Y HA -0.046 4.419 4.550 -0.142 0.000 0.332 44 Y C -2.002 173.840 175.900 -0.096 0.000 1.071 44 Y CA -0.334 57.646 58.100 -0.199 0.000 1.169 44 Y CB 1.600 39.964 38.460 -0.160 0.000 1.192 44 Y HN 0.249 8.190 8.280 -0.447 0.071 0.487 45 F N 8.645 128.417 119.950 -0.297 0.000 2.540 45 F HA 0.268 4.823 4.527 0.047 0.000 0.317 45 F C -1.618 174.077 175.800 -0.175 0.000 1.104 45 F CA -2.112 55.813 58.000 -0.124 0.000 0.913 45 F CB 3.748 42.653 39.000 -0.158 0.000 1.170 45 F HN 0.007 8.020 8.300 -0.478 0.000 0.450 46 A N 6.101 128.638 122.820 -0.472 0.000 2.520 46 A HA -0.222 4.173 4.320 0.125 0.000 0.279 46 A C -1.280 176.339 177.584 0.058 0.000 1.031 46 A CA 1.570 53.500 52.037 -0.178 0.000 0.943 46 A CB -0.772 18.004 19.000 -0.374 0.000 0.899 46 A HN 0.615 8.205 8.150 -0.933 0.000 0.508 47 G N 2.516 111.368 108.800 0.086 0.000 2.445 47 G HA2 -0.001 4.083 3.960 0.206 0.000 0.204 47 G HA3 -0.001 4.080 3.960 0.201 0.000 0.204 47 G C -0.391 174.594 174.900 0.143 0.000 1.542 47 G CA 0.735 45.900 45.100 0.107 0.000 0.584 47 G HN 0.027 8.337 8.290 0.033 0.000 1.127 48 D N 0.202 120.682 120.400 0.134 0.000 2.336 48 D HA -0.005 4.770 4.640 0.225 0.000 0.229 48 D C -0.846 175.706 176.300 0.420 0.000 1.061 48 D CA 0.349 54.508 54.000 0.264 0.000 0.875 48 D CB -0.094 40.862 40.800 0.261 0.000 0.904 48 D HN -0.171 8.198 8.370 -0.001 0.000 0.525 49 H N -4.935 114.239 119.070 0.173 0.000 2.820 49 H HA -0.392 4.208 4.556 0.074 0.000 0.295 49 H C -1.327 174.059 175.328 0.097 0.000 1.187 49 H CA 0.630 56.744 56.048 0.110 0.000 1.144 49 H CB -1.909 27.887 29.762 0.057 0.000 1.354 49 H HN 0.025 8.481 8.280 0.485 0.115 0.395 50 I N -2.097 118.591 120.570 0.196 0.000 2.499 50 I HA 0.087 4.194 4.170 -0.105 0.000 0.296 50 I C -0.033 176.032 176.117 -0.087 0.000 0.992 50 I CA -0.267 60.984 61.300 -0.083 0.000 1.297 50 I CB 0.790 38.578 38.000 -0.352 0.000 1.410 50 I HN -0.651 7.719 8.210 0.295 0.017 0.507 51 R N 3.114 123.498 120.500 -0.192 0.000 2.342 51 R HA 0.083 4.470 4.340 0.079 0.000 0.204 51 R C -0.215 176.154 176.300 0.116 0.000 0.882 51 R CA 0.554 56.647 56.100 -0.011 0.000 1.041 51 R CB 1.081 31.375 30.300 -0.010 0.000 1.188 51 R HN 0.261 8.333 8.270 -0.330 0.000 0.598 52 W N -2.400 118.884 121.300 -0.027 0.000 3.834 52 W HA -0.278 4.353 4.660 -0.049 0.000 0.320 52 W C -0.607 175.883 176.519 -0.048 0.000 1.201 52 W CA 0.845 58.154 57.345 -0.059 0.000 0.701 52 W CB -2.535 26.855 29.460 -0.117 0.000 2.264 52 W HN -0.063 7.820 8.180 -0.496 0.000 1.413 53 G N -4.094 104.767 108.800 0.101 0.000 2.296 53 G HA2 -0.344 3.662 3.960 0.077 0.000 0.282 53 G HA3 -0.344 3.642 3.960 0.042 0.000 0.282 53 G C -1.044 173.899 174.900 0.072 0.000 1.014 53 G CA 0.332 45.473 45.100 0.069 0.000 0.812 53 G HN -0.043 8.221 8.290 0.044 0.052 0.508 54 V N -0.389 119.580 119.914 0.092 0.000 2.823 54 V HA 0.142 4.287 4.120 0.042 0.000 0.312 54 V C -0.431 175.691 176.094 0.047 0.000 1.072 54 V CA -2.179 60.158 62.300 0.061 0.000 0.937 54 V CB 2.617 34.472 31.823 0.053 0.000 1.013 54 V HN -0.702 7.532 8.190 0.129 0.033 0.430 55 N N 6.108 124.823 118.700 0.026 0.000 2.216 55 N HA -0.368 4.382 4.740 0.017 0.000 0.183 55 N C 1.314 176.831 175.510 0.012 0.000 1.017 55 N CA 3.597 56.657 53.050 0.016 0.000 0.861 55 N CB 0.149 38.642 38.487 0.010 0.000 0.986 55 N HN 0.445 8.838 8.380 0.021 0.000 0.428 56 N N 0.126 118.830 118.700 0.007 0.000 2.058 56 N HA -0.172 4.567 4.740 -0.002 0.000 0.191 56 N C 1.768 177.275 175.510 -0.005 0.000 1.037 56 N CA 2.529 55.577 53.050 -0.003 0.000 0.848 56 N CB -0.384 38.096 38.487 -0.011 0.000 1.021 56 N HN 0.261 8.646 8.380 0.007 0.000 0.422 57 c N -3.079 115.522 118.600 0.002 0.000 2.440 57 c HA -0.130 4.424 4.570 -0.028 0.000 0.278 57 c C 0.881 175.016 174.090 0.075 0.000 1.295 57 c CA 1.420 57.763 56.329 0.024 0.000 1.738 57 c CB -1.124 41.419 42.510 0.055 0.000 1.987 57 c HN 0.138 8.371 8.230 0.005 0.000 0.492 58 D N 0.200 120.644 120.400 0.073 0.000 2.191 58 D HA -0.314 4.360 4.640 0.057 0.000 0.195 58 D C 0.384 176.687 176.300 0.005 0.000 1.003 58 D CA 2.114 56.140 54.000 0.043 0.000 0.867 58 D CB 0.194 41.009 40.800 0.025 0.000 0.926 58 D HN -0.257 8.157 8.370 0.073 0.000 0.450 59 K N -1.453 118.941 120.400 -0.009 0.000 2.591 59 K HA -0.275 4.024 4.320 -0.034 0.000 0.280 59 K C 0.371 176.923 176.600 -0.080 0.000 0.964 59 K CA 0.600 56.864 56.287 -0.038 0.000 1.014 59 K CB 0.578 33.056 32.500 -0.036 0.000 0.877 59 K HN -0.772 7.456 8.250 0.001 0.022 0.502 60 A N 3.494 126.251 122.820 -0.105 0.000 1.864 60 A HA -0.046 4.157 4.320 -0.195 0.000 0.213 60 A C 1.268 178.650 177.584 -0.337 0.000 1.266 60 A CA 2.036 53.965 52.037 -0.180 0.000 0.612 60 A CB 0.003 18.940 19.000 -0.105 0.000 0.940 60 A HN 0.320 8.426 8.150 -0.074 0.000 0.463 61 D N -0.592 119.698 120.400 -0.184 0.000 2.494 61 D HA -0.023 4.486 4.640 -0.218 0.000 0.249 61 D C -0.703 175.540 176.300 -0.095 0.000 1.223 61 D CA -1.040 52.889 54.000 -0.117 0.000 0.865 61 D CB -0.775 40.053 40.800 0.046 0.000 0.974 61 D HN 0.215 8.528 8.370 -0.094 0.000 0.491 62 A N -0.484 122.232 122.820 -0.172 0.000 2.250 62 A HA 0.010 4.312 4.320 -0.030 0.000 0.283 62 A C -0.823 176.729 177.584 -0.053 0.000 1.206 62 A CA -0.061 51.927 52.037 -0.081 0.000 0.840 62 A CB 1.399 20.357 19.000 -0.071 0.000 1.220 62 A HN -0.559 7.290 8.150 -0.289 0.128 0.505 63 I N -1.467 119.101 120.570 -0.003 0.000 2.495 63 I HA 0.168 4.343 4.170 0.008 0.000 0.277 63 I C -1.659 174.466 176.117 0.013 0.000 1.045 63 I CA -0.157 61.154 61.300 0.019 0.000 1.135 63 I CB 0.589 38.632 38.000 0.072 0.000 1.241 63 I HN 0.145 8.356 8.210 0.001 0.000 0.469 64 L N 3.287 124.485 121.223 -0.042 0.000 2.421 64 L HA 0.792 5.237 4.340 -0.033 -0.125 0.267 64 L C -0.086 176.625 176.870 -0.265 0.000 1.036 64 L CA -1.570 53.218 54.840 -0.086 0.000 0.829 64 L CB 3.098 45.050 42.059 -0.178 0.000 1.437 64 L HN 0.379 8.602 8.230 -0.012 0.000 0.488 65 W N -2.488 118.563 121.300 -0.414 0.000 3.047 65 W HA 0.439 5.218 4.660 -0.188 -0.232 0.341 65 W C -1.773 174.467 176.519 -0.466 0.000 1.225 65 W CA -0.499 56.524 57.345 -0.536 0.000 1.150 65 W CB 4.805 33.602 29.460 -1.104 0.000 1.470 65 W HN 0.363 8.345 8.180 -0.331 0.000 0.578 66 E N -3.526 116.757 120.200 0.138 0.000 2.321 66 E HA 0.844 5.602 4.350 0.248 -0.259 0.278 66 E C -2.533 174.369 176.600 0.502 0.000 0.902 66 E CA -1.445 55.134 56.400 0.298 0.000 0.758 66 E CB 4.051 33.917 29.700 0.277 0.000 1.213 66 E HN 0.873 9.426 8.360 0.322 0.000 0.426 67 Y N 2.270 122.746 120.300 0.293 0.000 2.470 67 Y HA 0.456 5.055 4.550 0.081 0.000 0.341 67 Y C -3.017 172.848 175.900 -0.058 0.000 1.021 67 Y CA -1.819 56.354 58.100 0.123 0.000 1.025 67 Y CB 4.162 42.717 38.460 0.158 0.000 1.266 67 Y HN 0.501 9.055 8.280 0.458 0.000 0.448 68 P HA 0.277 4.542 4.420 -0.501 -0.146 0.274 68 P C -1.642 175.395 177.300 -0.439 0.000 1.246 68 P CA -0.434 62.145 63.100 -0.867 0.000 0.795 68 P CB 1.294 31.826 31.700 -1.946 0.000 1.006 69 I N -1.896 118.516 120.570 -0.263 0.000 2.984 69 I HA 0.205 4.527 4.170 0.253 0.000 0.303 69 I C -2.448 173.532 176.117 -0.228 0.000 1.381 69 I CA -1.361 59.940 61.300 0.001 0.000 0.988 69 I CB 4.542 42.588 38.000 0.077 0.000 1.307 69 I HN -0.487 7.496 8.210 -0.379 0.000 0.460 70 Y N 3.196 123.400 120.300 -0.160 0.000 2.353 70 Y HA 0.160 4.195 4.550 -0.859 0.000 0.340 70 Y C -0.161 175.570 175.900 -0.281 0.000 0.972 70 Y CA -1.144 56.697 58.100 -0.432 0.000 1.157 70 Y CB 0.019 38.303 38.460 -0.294 0.000 1.157 70 Y HN -0.014 8.502 8.280 0.393 0.000 0.495 71 W N 1.173 122.504 121.300 0.052 0.000 1.718 71 W HA -0.107 4.551 4.660 -0.004 0.000 0.341 71 W C 0.711 177.286 176.519 0.093 0.000 1.432 71 W CA -1.129 56.229 57.345 0.022 0.000 1.578 71 W CB -0.343 29.088 29.460 -0.049 0.000 1.410 71 W HN 0.029 7.586 8.180 -1.038 0.000 0.729 72 V N 0.324 120.468 119.914 0.383 0.000 2.343 72 V HA -0.469 3.755 4.120 0.172 0.000 0.247 72 V C 1.327 177.595 176.094 0.289 0.000 1.051 72 V CA 3.118 65.570 62.300 0.253 0.000 1.036 72 V CB -0.157 31.784 31.823 0.198 0.000 0.654 72 V HN 0.320 8.758 8.190 0.413 0.000 0.451 73 G N -2.663 106.428 108.800 0.485 0.000 2.442 73 G HA2 -0.271 3.890 3.960 0.336 0.000 0.219 73 G HA3 -0.271 3.857 3.960 0.280 0.000 0.219 73 G C -0.210 174.899 174.900 0.347 0.000 1.141 73 G CA 0.345 45.709 45.100 0.440 0.000 0.763 73 G HN 0.036 8.702 8.290 0.627 0.000 0.554 74 K N -1.382 119.173 120.400 0.257 0.000 2.319 74 K HA -0.153 4.239 4.320 0.119 0.000 0.265 74 K C -1.268 175.365 176.600 0.054 0.000 1.000 74 K CA 0.597 56.914 56.287 0.050 0.000 0.943 74 K CB 0.598 32.958 32.500 -0.234 0.000 0.950 74 K HN -0.842 7.449 8.250 0.291 0.134 0.485 75 N N -0.079 118.635 118.700 0.023 0.000 2.480 75 N HA 0.128 4.856 4.740 -0.019 0.000 0.281 75 N C -1.752 173.683 175.510 -0.125 0.000 1.381 75 N CA -0.349 52.685 53.050 -0.026 0.000 0.903 75 N CB -0.407 38.080 38.487 0.000 0.000 1.274 75 N HN 0.307 8.713 8.380 0.042 0.000 0.505 76 A N -1.273 121.389 122.820 -0.264 0.000 2.567 76 A HA 0.371 4.465 4.320 -0.377 0.000 0.289 76 A C -2.825 174.177 177.584 -0.970 0.000 1.177 76 A CA -0.801 50.892 52.037 -0.573 0.000 0.694 76 A CB 2.189 20.817 19.000 -0.619 0.000 1.292 76 A HN -0.324 7.707 8.150 -0.198 0.000 0.425 77 E N -1.523 118.087 120.200 -0.982 0.000 2.383 77 E HA 0.205 4.227 4.350 -0.547 0.000 0.275 77 E C -1.608 174.810 176.600 -0.304 0.000 0.918 77 E CA -1.800 54.235 56.400 -0.608 0.000 0.764 77 E CB 2.732 32.332 29.700 -0.167 0.000 1.252 77 E HN 0.076 7.982 8.360 -0.758 0.000 0.449 78 W N 4.518 125.896 121.300 0.131 0.000 2.218 78 W HA -0.038 4.786 4.660 0.273 0.000 0.326 78 W C -1.013 175.616 176.519 0.183 0.000 1.276 78 W CA 0.250 57.756 57.345 0.269 0.000 1.210 78 W CB 0.817 30.427 29.460 0.251 0.000 1.143 78 W HN 0.194 8.752 8.180 0.631 0.000 0.563 79 A N 6.231 129.107 122.820 0.093 0.000 2.242 79 A HA 0.098 4.501 4.320 0.139 0.000 0.304 79 A C -0.192 177.588 177.584 0.326 0.000 1.100 79 A CA -0.535 51.581 52.037 0.132 0.000 0.860 79 A CB 1.782 20.760 19.000 -0.037 0.000 1.168 79 A HN 0.109 8.033 8.150 -0.376 0.000 0.503 80 K N -2.073 118.451 120.400 0.207 0.000 2.029 80 K HA -0.135 4.376 4.320 0.318 0.000 0.205 80 K C 0.820 177.530 176.600 0.183 0.000 1.042 80 K CA 2.422 58.835 56.287 0.211 0.000 0.949 80 K CB 0.242 32.803 32.500 0.101 0.000 0.740 80 K HN 0.137 8.458 8.250 0.118 0.000 0.442 81 D N -2.719 117.745 120.400 0.107 0.000 3.060 81 D HA 0.028 4.730 4.640 0.103 0.000 0.245 81 D C -1.427 174.912 176.300 0.065 0.000 1.274 81 D CA -0.840 53.210 54.000 0.084 0.000 0.864 81 D CB -1.262 39.568 40.800 0.050 0.000 1.073 81 D HN 0.060 8.477 8.370 0.079 0.000 0.473 82 V N -0.078 119.889 119.914 0.088 0.000 2.532 82 V HA 0.131 4.257 4.120 0.009 0.000 0.294 82 V C -1.843 174.317 176.094 0.110 0.000 1.036 82 V CA -1.138 61.171 62.300 0.015 0.000 0.876 82 V CB 2.964 34.705 31.823 -0.138 0.000 1.012 82 V HN -0.716 7.485 8.190 0.162 0.086 0.432 83 K N 5.864 126.340 120.400 0.127 0.000 2.149 83 K HA 0.200 4.924 4.320 0.347 -0.196 0.245 83 K C 1.745 178.489 176.600 0.241 0.000 1.024 83 K CA -0.121 56.305 56.287 0.230 0.000 0.899 83 K CB 1.457 34.056 32.500 0.166 0.000 1.038 83 K HN 0.287 8.581 8.250 0.074 0.000 0.496 84 T N 0.315 115.113 114.554 0.407 0.000 2.803 84 T HA -0.323 4.376 4.350 0.582 0.000 0.269 84 T C 0.934 175.735 174.700 0.167 0.000 1.052 84 T CA 3.593 65.944 62.100 0.418 0.000 1.136 84 T CB -0.533 68.571 68.868 0.392 0.000 0.864 84 T HN 0.752 9.245 8.240 0.421 0.000 0.467 85 S N 0.584 116.355 115.700 0.118 0.000 2.345 85 S HA -0.252 4.257 4.470 0.066 0.000 0.220 85 S C 1.042 175.651 174.600 0.015 0.000 1.031 85 S CA 2.027 60.265 58.200 0.063 0.000 0.996 85 S CB -0.599 62.638 63.200 0.062 0.000 0.882 85 S HN 0.085 8.449 8.310 0.144 0.033 0.445 86 Q N 1.292 121.090 119.800 -0.003 0.000 2.167 86 Q HA -0.119 4.204 4.340 -0.029 0.000 0.202 86 Q C 1.005 176.938 176.000 -0.111 0.000 0.970 86 Q CA 1.044 56.822 55.803 -0.042 0.000 0.855 86 Q CB 0.007 28.725 28.738 -0.034 0.000 0.911 86 Q HN -0.495 7.789 8.270 0.023 0.000 0.438 87 Q N 1.244 120.925 119.800 -0.199 0.000 2.436 87 Q HA -0.224 3.854 4.340 -0.437 0.000 0.326 87 Q C 0.470 176.337 176.000 -0.221 0.000 1.079 87 Q CA 0.952 56.522 55.803 -0.389 0.000 1.049 87 Q CB 0.047 28.302 28.738 -0.804 0.000 1.047 87 Q HN -0.237 7.939 8.270 -0.156 0.000 0.386 88 K N 5.798 126.084 120.400 -0.190 0.000 2.244 88 K HA 0.045 4.325 4.320 -0.066 0.000 0.200 88 K C 1.530 178.099 176.600 -0.052 0.000 1.052 88 K CA 0.649 56.877 56.287 -0.097 0.000 0.980 88 K CB 0.082 32.529 32.500 -0.088 0.000 0.838 88 K HN 0.272 8.375 8.250 -0.244 0.000 0.481 89 G N -1.668 107.094 108.800 -0.062 0.000 2.624 89 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.221 89 G HA3 -0.276 3.650 3.960 -0.057 0.000 0.221 89 G C -0.385 174.661 174.900 0.243 0.000 1.169 89 G CA 1.358 46.486 45.100 0.047 0.000 0.771 89 G HN 0.004 8.203 8.290 -0.152 0.000 0.598 90 G N -2.354 106.582 108.800 0.225 0.000 2.345 90 G HA2 -0.022 3.994 3.960 0.093 0.000 0.310 90 G HA3 -0.022 3.988 3.960 0.083 0.000 0.310 90 G C -2.962 171.958 174.900 0.034 0.000 1.476 90 G CA -0.931 44.234 45.100 0.109 0.000 0.978 90 G HN -0.926 7.461 8.290 0.162 0.000 0.656 91 P HA 0.045 4.586 4.420 0.201 0.000 0.271 91 P C -1.730 175.615 177.300 0.075 0.000 1.216 91 P CA -0.189 62.991 63.100 0.134 0.000 0.776 91 P CB 0.993 32.791 31.700 0.163 0.000 0.881 92 T N 1.906 116.489 114.554 0.049 0.000 3.143 92 T HA 0.334 4.919 4.350 0.392 0.000 0.312 92 T C -1.346 173.368 174.700 0.023 0.000 0.986 92 T CA -4.132 57.984 62.100 0.026 0.000 1.024 92 T CB 1.726 70.328 68.868 -0.443 0.000 1.030 92 T HN -0.351 7.944 8.240 0.092 0.000 0.448 93 P HA 0.024 4.157 4.420 -0.478 0.000 0.220 93 P C 0.032 177.086 177.300 -0.410 0.000 1.152 93 P CA 0.553 63.381 63.100 -0.453 0.000 0.812 93 P CB 0.706 32.058 31.700 -0.581 0.000 0.792 94 I N 1.245 121.715 120.570 -0.166 0.000 2.587 94 I HA -0.135 4.214 4.170 -0.090 -0.233 0.284 94 I C -0.845 175.259 176.117 -0.021 0.000 1.134 94 I CA 0.971 62.216 61.300 -0.093 0.000 1.410 94 I CB -0.287 37.639 38.000 -0.123 0.000 1.392 94 I HN -0.748 7.448 8.210 -0.023 0.000 0.545 95 R N 6.750 127.305 120.500 0.092 0.000 2.575 95 R HA 0.664 5.182 4.340 0.042 -0.153 0.293 95 R C -1.258 175.171 176.300 0.214 0.000 0.983 95 R CA -1.759 54.416 56.100 0.125 0.000 0.887 95 R CB 4.170 34.562 30.300 0.154 0.000 1.184 95 R HN 0.483 8.845 8.270 0.153 0.000 0.445 96 V N 5.183 125.239 119.914 0.236 0.000 2.572 96 V HA -0.150 4.115 4.120 0.241 0.000 0.291 96 V C -2.205 174.078 176.094 0.316 0.000 1.039 96 V CA 0.617 63.085 62.300 0.280 0.000 1.055 96 V CB 1.081 33.072 31.823 0.279 0.000 0.969 96 V HN 0.631 8.955 8.190 0.224 0.000 0.482 97 V N 8.419 128.355 119.914 0.038 0.000 2.513 97 V HA 0.809 5.100 4.120 -0.125 -0.246 0.299 97 V C -1.197 174.728 176.094 -0.282 0.000 1.035 97 V CA -2.433 59.704 62.300 -0.272 0.000 0.889 97 V CB 1.771 33.144 31.823 -0.750 0.000 0.988 97 V HN 0.995 8.993 8.190 -0.128 0.115 0.440 98 Y N 1.100 121.195 120.300 -0.341 0.000 2.552 98 Y HA 0.444 4.836 4.550 -0.405 -0.085 0.337 98 Y C -2.312 173.523 175.900 -0.108 0.000 1.094 98 Y CA -2.346 55.600 58.100 -0.256 0.000 1.028 98 Y CB 1.970 40.361 38.460 -0.116 0.000 1.321 98 Y HN -0.001 7.928 8.280 -0.585 0.000 0.456 99 A N 1.128 123.934 122.820 -0.023 0.000 2.366 99 A HA -0.021 4.397 4.320 -0.018 -0.109 0.249 99 A C -0.050 177.619 177.584 0.142 0.000 1.084 99 A CA -0.702 51.342 52.037 0.012 0.000 0.794 99 A CB 1.015 20.000 19.000 -0.025 0.000 1.034 99 A HN 0.436 8.575 8.150 -0.019 0.000 0.491 100 N N 1.791 120.604 118.700 0.189 0.000 2.381 100 N HA -0.332 4.552 4.740 0.240 0.000 0.182 100 N C 1.029 176.604 175.510 0.107 0.000 1.025 100 N CA 2.272 55.452 53.050 0.216 0.000 0.888 100 N CB 0.358 39.006 38.487 0.268 0.000 0.965 100 N HN 0.637 9.107 8.380 0.151 0.000 0.438 101 S N -1.117 114.626 115.700 0.071 0.000 3.368 101 S HA -0.319 4.169 4.470 0.031 0.000 0.381 101 S C -0.725 173.896 174.600 0.036 0.000 0.975 101 S CA 1.151 59.374 58.200 0.040 0.000 1.199 101 S CB -1.091 62.124 63.200 0.026 0.000 0.902 101 S HN 0.253 8.541 8.310 0.070 0.063 0.472 102 R N -4.285 116.244 120.500 0.049 0.000 3.188 102 R HA -0.510 3.970 4.340 0.057 -0.106 0.247 102 R C -0.110 176.208 176.300 0.032 0.000 0.918 102 R CA 0.654 56.780 56.100 0.043 0.000 0.629 102 R CB -2.642 27.676 30.300 0.030 0.000 1.087 102 R HN -0.352 8.034 8.270 0.063 -0.078 0.462 103 G N -6.010 102.810 108.800 0.035 0.000 2.171 103 G HA2 -0.394 3.795 3.960 0.021 0.000 0.238 103 G HA3 -0.394 3.561 3.960 -0.009 0.000 0.238 103 G C -1.503 173.386 174.900 -0.019 0.000 1.039 103 G CA -0.208 44.893 45.100 0.002 0.000 0.759 103 G HN 0.074 8.308 8.290 0.058 0.091 0.501 104 A N -0.957 121.859 122.820 -0.007 0.000 2.594 104 A HA 0.339 4.632 4.320 -0.046 0.000 0.291 104 A C -2.102 175.489 177.584 0.011 0.000 1.105 104 A CA -1.079 50.947 52.037 -0.018 0.000 0.694 104 A CB 3.555 22.549 19.000 -0.012 0.000 1.291 104 A HN 0.222 8.265 8.150 0.017 0.117 0.410 105 V N -0.670 119.238 119.914 -0.009 0.000 2.448 105 V HA 0.410 4.822 4.120 0.163 -0.194 0.295 105 V C -0.752 175.342 176.094 0.000 0.000 1.025 105 V CA -2.000 60.319 62.300 0.031 0.000 0.859 105 V CB 2.785 34.520 31.823 -0.146 0.000 0.988 105 V HN -0.016 8.145 8.190 -0.048 0.000 0.431 106 Q N 7.256 127.074 119.800 0.029 0.000 2.189 106 Q HA 0.078 4.423 4.340 0.009 0.000 0.221 106 Q C -0.764 175.229 176.000 -0.011 0.000 0.848 106 Q CA -1.048 54.755 55.803 -0.000 0.000 1.007 106 Q CB 0.318 29.042 28.738 -0.023 0.000 1.116 106 Q HN 0.424 8.737 8.270 0.072 0.000 0.481 107 Y N -1.276 118.965 120.300 -0.098 0.000 2.958 107 Y HA -0.408 4.064 4.550 -0.131 0.000 0.212 107 Y C -0.868 174.934 175.900 -0.164 0.000 1.168 107 Y CA 0.138 58.161 58.100 -0.128 0.000 0.896 107 Y CB -2.627 35.757 38.460 -0.126 0.000 1.183 107 Y HN -0.274 7.956 8.280 0.038 0.074 0.476 108 c N -1.741 116.531 118.600 -0.547 0.000 2.392 108 c HA -0.352 3.934 4.570 -0.474 0.000 0.276 108 c C 0.305 173.825 174.090 -0.951 0.000 1.212 108 c CA 1.240 57.131 56.329 -0.731 0.000 1.791 108 c CB -0.745 41.208 42.510 -0.929 0.000 2.063 108 c HN 0.130 8.182 8.230 -0.296 0.000 0.481 109 G N -4.121 103.933 108.800 -1.245 0.000 2.336 109 G HA2 0.015 3.315 3.960 -1.282 0.000 0.300 109 G HA3 0.015 3.254 3.960 -1.201 0.000 0.300 109 G C -3.209 171.476 174.900 -0.358 0.000 1.375 109 G CA -0.118 44.504 45.100 -0.795 0.000 0.885 109 G HN -0.350 7.256 8.290 -1.112 0.017 0.599 110 V N -1.904 118.178 119.914 0.281 0.000 2.439 110 V HA 0.616 5.071 4.120 0.295 -0.158 0.282 110 V C -0.315 176.090 176.094 0.517 0.000 1.039 110 V CA -2.038 60.485 62.300 0.371 0.000 0.913 110 V CB 1.092 33.101 31.823 0.310 0.000 0.983 110 V HN 0.279 8.681 8.190 0.355 0.000 0.460 111 M N 2.592 122.500 119.600 0.514 0.000 2.811 111 M HA 0.932 5.646 4.480 0.181 -0.126 0.303 111 M C -1.250 175.154 176.300 0.173 0.000 1.227 111 M CA -1.662 53.839 55.300 0.335 0.000 0.874 111 M CB 3.706 36.561 32.600 0.424 0.000 1.681 111 M HN 0.834 9.402 8.290 0.463 0.000 0.500 112 T N -2.627 111.943 114.554 0.027 0.000 2.769 112 T HA 0.496 4.854 4.350 -0.259 -0.163 0.306 112 T C -2.067 172.452 174.700 -0.302 0.000 1.400 112 T CA -1.858 60.145 62.100 -0.161 0.000 1.007 112 T CB 2.553 71.380 68.868 -0.068 0.000 1.392 112 T HN 0.488 8.599 8.240 -0.030 0.110 0.500 113 H N 0.590 119.444 119.070 -0.360 0.000 2.544 113 H HA 0.468 4.841 4.556 -0.600 -0.178 0.365 113 H C 0.601 175.817 175.328 -0.187 0.000 1.268 113 H CA -0.641 55.156 56.048 -0.417 0.000 1.400 113 H CB 1.521 31.048 29.762 -0.391 0.000 1.538 113 H HN 0.324 8.305 8.280 -0.499 0.000 0.597 114 S N -1.819 113.889 115.700 0.013 0.000 2.575 114 S HA 0.131 4.616 4.470 0.024 0.000 0.237 114 S C -0.932 173.678 174.600 0.016 0.000 0.975 114 S CA -0.242 57.981 58.200 0.038 0.000 0.960 114 S CB 0.980 64.252 63.200 0.120 0.000 0.822 114 S HN 0.348 8.653 8.310 -0.009 0.000 0.472 115 K N 2.422 122.826 120.400 0.007 0.000 2.920 115 K HA 0.331 4.729 4.320 -0.019 -0.090 0.175 115 K C -2.277 174.320 176.600 -0.004 0.000 1.099 115 K CA -1.018 55.262 56.287 -0.012 0.000 0.939 115 K CB 0.044 32.528 32.500 -0.027 0.000 1.148 115 K HN -0.475 7.713 8.250 0.033 0.082 0.613 116 V N 1.740 121.633 119.914 -0.036 0.000 2.180 116 V HA 0.522 4.641 4.120 -0.003 0.000 0.265 116 V C -0.194 175.851 176.094 -0.081 0.000 1.214 116 V CA -2.015 60.250 62.300 -0.059 0.000 1.130 116 V CB -0.627 31.103 31.823 -0.155 0.000 1.266 116 V HN 0.093 8.249 8.190 -0.057 0.000 0.473 117 D N 5.902 126.277 120.400 -0.041 0.000 2.119 117 D HA -0.288 4.322 4.640 -0.050 0.000 0.199 117 D C 0.036 176.311 176.300 -0.042 0.000 0.987 117 D CA 2.792 56.768 54.000 -0.039 0.000 0.858 117 D CB -0.098 40.691 40.800 -0.018 0.000 1.008 117 D HN 0.136 8.495 8.370 -0.018 0.000 0.450 118 K N -1.786 118.607 120.400 -0.012 0.000 2.567 118 K HA -0.018 4.291 4.320 -0.018 0.000 0.199 118 K C -0.584 176.041 176.600 0.042 0.000 1.412 118 K CA 0.411 56.700 56.287 0.002 0.000 1.020 118 K CB 0.848 33.354 32.500 0.011 0.000 1.487 118 K HN -0.498 7.753 8.250 0.002 0.000 0.531 119 N N 0.183 118.919 118.700 0.060 0.000 2.276 119 N HA 0.057 4.876 4.740 0.131 0.000 0.212 119 N C -1.206 174.389 175.510 0.142 0.000 1.127 119 N CA -0.785 52.328 53.050 0.105 0.000 0.834 119 N CB 0.667 39.207 38.487 0.089 0.000 1.014 119 N HN -0.466 8.143 8.380 0.042 -0.204 0.491 120 N N -4.926 113.842 118.700 0.114 0.000 2.714 120 N HA -0.420 4.364 4.740 0.073 0.000 0.252 120 N C -0.077 175.542 175.510 0.181 0.000 1.014 120 N CA 1.009 54.145 53.050 0.145 0.000 0.735 120 N CB -2.102 36.542 38.487 0.261 0.000 0.924 120 N HN 0.267 8.581 8.380 0.062 0.103 0.540 121 Q N 1.304 121.177 119.800 0.122 0.000 1.917 121 Q HA -0.319 4.095 4.340 0.124 0.000 0.205 121 Q C 0.916 176.986 176.000 0.118 0.000 0.988 121 Q CA 2.359 58.224 55.803 0.103 0.000 0.851 121 Q CB 1.047 29.809 28.738 0.039 0.000 0.916 121 Q HN -0.535 7.782 8.270 0.079 0.000 0.424 122 G N -1.941 106.864 108.800 0.008 0.000 3.172 122 G HA2 -0.331 3.689 3.960 -0.078 0.000 0.686 122 G HA3 -0.331 3.642 3.960 -0.089 -0.067 0.686 122 G C -1.982 172.690 174.900 -0.381 0.000 1.009 122 G CA 0.128 45.099 45.100 -0.216 0.000 0.787 122 G HN -0.319 7.976 8.290 0.009 0.000 0.559 123 K N 0.907 121.153 120.400 -0.257 0.000 2.493 123 K HA 0.065 4.272 4.320 -0.189 0.000 0.201 123 K C -0.075 176.457 176.600 -0.113 0.000 1.355 123 K CA -0.375 55.810 56.287 -0.170 0.000 0.953 123 K CB 0.932 33.383 32.500 -0.082 0.000 1.316 123 K HN 0.062 8.200 8.250 -0.186 0.000 0.522 124 E N -0.450 119.714 120.200 -0.060 0.000 2.421 124 E HA 0.014 4.409 4.350 0.074 0.000 0.253 124 E C 0.585 177.274 176.600 0.147 0.000 1.277 124 E CA 0.050 56.497 56.400 0.077 0.000 0.968 124 E CB 0.497 30.290 29.700 0.154 0.000 1.040 124 E HN -0.056 8.258 8.360 -0.076 0.000 0.512 125 F N -2.212 117.751 119.950 0.023 0.000 2.646 125 F HA -0.150 4.558 4.527 0.301 0.000 0.313 125 F C -0.343 175.603 175.800 0.243 0.000 1.256 125 F CA -1.185 56.919 58.000 0.173 0.000 1.354 125 F CB 0.341 39.391 39.000 0.083 0.000 1.159 125 F HN -0.002 8.600 8.300 0.504 0.000 0.589 126 F N 0.652 120.251 119.950 -0.585 0.000 2.384 126 F HA 0.228 4.768 4.527 -0.313 -0.202 0.359 126 F C -0.303 174.835 175.800 -1.105 0.000 1.143 126 F CA -1.933 55.742 58.000 -0.542 0.000 1.216 126 F CB -0.641 38.316 39.000 -0.071 0.000 1.512 126 F HN -0.565 8.124 8.300 0.350 -0.179 0.573 127 E N 2.683 122.107 120.200 -1.294 0.000 2.465 127 E HA -0.117 3.728 4.350 -0.841 0.000 0.260 127 E C 0.052 176.461 176.600 -0.318 0.000 0.980 127 E CA -0.377 55.567 56.400 -0.761 0.000 0.927 127 E CB 0.282 29.834 29.700 -0.246 0.000 0.934 127 E HN -0.038 7.757 8.360 -0.941 0.000 0.459 128 K N 2.936 123.148 120.400 -0.314 0.000 2.414 128 K HA -0.119 4.148 4.320 -0.256 -0.101 0.272 128 K C 0.462 177.041 176.600 -0.036 0.000 0.993 128 K CA 0.933 57.051 56.287 -0.281 0.000 0.964 128 K CB 0.271 32.471 32.500 -0.499 0.000 0.925 128 K HN -0.005 8.060 8.250 -0.308 0.000 0.487 129 c N 2.264 120.922 118.600 0.098 0.000 2.422 129 c HA -0.005 4.615 4.570 0.082 0.000 0.364 129 c C -0.286 173.878 174.090 0.124 0.000 1.251 129 c CA -0.142 56.258 56.329 0.118 0.000 2.441 129 c CB 0.168 42.771 42.510 0.156 0.000 2.393 129 c HN 0.326 8.682 8.230 0.210 0.000 0.606 130 D N 0.000 120.465 120.400 0.108 0.000 6.856 130 D HA 0.000 4.708 4.640 0.113 0.000 0.175 130 D CA 0.000 54.059 54.000 0.099 0.000 0.868 130 D CB 0.000 40.843 40.800 0.071 0.000 0.688 130 D HN 0.000 8.430 8.370 0.100 0.000 0.683