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 1poq_1_A DATA FIRST_RESID 14 DATA SEQUENCE RIPNIATYTG TIQGKGEVcI IGNKEGKTRG GELYAVLHST NVNADMTLIL DATA SEQUENCE LRNVGGNGWG EIKRNDIDKP LKYEDYYTSG LSWIWKIKNN SSETSNYSLD DATA SEQUENCE ATVHDDKEDS DVLTKcPV 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 14 R HA 0.000 4.346 4.340 0.010 0.000 0.208 14 R C 0.000 176.304 176.300 0.007 0.000 0.893 14 R CA 0.000 56.107 56.100 0.012 0.000 0.921 14 R CB 0.000 30.308 30.300 0.013 0.000 0.687 15 I N -0.160 120.413 120.570 0.005 0.000 2.607 15 I HA 0.365 4.529 4.170 -0.010 0.000 0.290 15 I C -1.899 174.214 176.117 -0.007 0.000 1.129 15 I CA -3.143 58.153 61.300 -0.006 0.000 1.042 15 I CB 2.762 40.754 38.000 -0.014 0.000 1.242 15 I HN -0.498 7.718 8.210 0.010 0.000 0.421 16 P HA -0.159 4.257 4.420 -0.007 0.000 0.203 16 P C 0.221 177.515 177.300 -0.009 0.000 0.967 16 P CA 2.028 65.122 63.100 -0.010 0.000 0.946 16 P CB 0.383 32.075 31.700 -0.014 0.000 0.690 17 N N -4.967 113.725 118.700 -0.012 0.000 2.607 17 N HA -0.025 4.710 4.740 -0.008 0.000 0.207 17 N C -0.673 174.830 175.510 -0.011 0.000 1.040 17 N CA 1.312 54.356 53.050 -0.010 0.000 0.947 17 N CB 1.014 39.496 38.487 -0.009 0.000 1.293 17 N HN 0.214 8.585 8.380 -0.015 0.000 0.446 18 I N -4.974 115.585 120.570 -0.019 0.000 2.562 18 I HA 0.274 4.432 4.170 -0.020 0.000 0.301 18 I C -1.575 174.481 176.117 -0.101 0.000 1.003 18 I CA -2.712 58.566 61.300 -0.036 0.000 1.127 18 I CB 1.907 39.900 38.000 -0.012 0.000 1.304 18 I HN -0.546 7.653 8.210 -0.017 0.000 0.446 19 A N 4.676 127.390 122.820 -0.178 0.000 2.544 19 A HA 0.144 4.341 4.320 -0.205 0.000 0.301 19 A C -0.602 176.647 177.584 -0.559 0.000 1.368 19 A CA -0.626 51.211 52.037 -0.333 0.000 1.045 19 A CB 0.038 18.811 19.000 -0.377 0.000 1.129 19 A HN 0.751 8.728 8.150 -0.140 0.089 0.540 20 T N 9.680 124.048 114.554 -0.310 0.000 2.848 20 T HA -0.096 4.225 4.350 -0.221 -0.104 0.283 20 T C -0.808 173.787 174.700 -0.175 0.000 0.919 20 T CA 0.780 62.747 62.100 -0.222 0.000 1.071 20 T CB -0.557 68.257 68.868 -0.090 0.000 0.912 20 T HN 0.148 8.271 8.240 -0.196 0.000 0.570 21 Y N 9.605 129.919 120.300 0.023 0.000 2.594 21 Y HA 0.003 4.564 4.550 0.018 0.000 0.344 21 Y C -0.440 175.439 175.900 -0.035 0.000 1.185 21 Y CA -1.798 56.324 58.100 0.037 0.000 1.565 21 Y CB -2.109 36.419 38.460 0.113 0.000 1.415 21 Y HN 0.983 8.936 8.280 -0.356 0.113 0.488 22 T N 6.001 120.547 114.554 -0.013 0.000 2.767 22 T HA 0.856 5.309 4.350 -0.291 -0.278 0.284 22 T C 0.112 174.577 174.700 -0.392 0.000 0.973 22 T CA -1.312 60.657 62.100 -0.219 0.000 0.996 22 T CB 1.040 69.832 68.868 -0.127 0.000 0.927 22 T HN -0.310 7.946 8.240 0.027 0.000 0.456 23 G N 4.423 112.705 108.800 -0.863 0.000 2.663 23 G HA2 0.260 4.019 3.960 -0.334 0.000 0.299 23 G HA3 0.260 3.829 3.960 -0.651 0.000 0.299 23 G C -2.711 171.828 174.900 -0.602 0.000 1.372 23 G CA 0.138 44.827 45.100 -0.684 0.000 0.781 23 G HN 0.590 8.153 8.290 -1.211 0.000 0.491 24 T N -0.648 113.811 114.554 -0.159 0.000 2.772 24 T HA 0.574 5.120 4.350 0.035 -0.175 0.288 24 T C -0.790 174.056 174.700 0.242 0.000 0.994 24 T CA -1.375 60.750 62.100 0.042 0.000 0.951 24 T CB 1.233 70.113 68.868 0.020 0.000 0.933 24 T HN -0.031 8.159 8.240 -0.084 0.000 0.447 25 I N 5.518 126.299 120.570 0.352 0.000 2.416 25 I HA 0.039 4.349 4.170 0.233 0.000 0.288 25 I C -0.984 175.202 176.117 0.115 0.000 1.051 25 I CA -1.386 60.053 61.300 0.232 0.000 1.375 25 I CB 1.960 40.039 38.000 0.133 0.000 1.407 25 I HN 0.683 9.118 8.210 0.376 0.000 0.516 26 Q N 8.794 128.641 119.800 0.079 0.000 2.513 26 Q HA -0.121 4.251 4.340 0.053 0.000 0.227 26 Q C -0.027 175.995 176.000 0.037 0.000 1.257 26 Q CA 0.200 56.034 55.803 0.052 0.000 0.915 26 Q CB -0.954 27.809 28.738 0.042 0.000 1.507 26 Q HN 0.449 8.766 8.270 0.077 0.000 0.543 27 G N 4.113 112.936 108.800 0.038 0.000 2.583 27 G HA2 -0.379 3.931 3.960 0.029 0.000 0.292 27 G HA3 -0.379 3.595 3.960 0.023 0.000 0.292 27 G C -0.716 174.198 174.900 0.023 0.000 1.203 27 G CA 0.456 45.573 45.100 0.028 0.000 0.987 27 G HN -0.069 8.249 8.290 0.045 0.000 0.554 28 K N 4.304 124.714 120.400 0.016 0.000 3.006 28 K HA -0.066 4.302 4.320 0.010 -0.041 0.265 28 K C -0.078 176.526 176.600 0.006 0.000 1.279 28 K CA -1.199 55.094 56.287 0.011 0.000 1.229 28 K CB -2.084 30.423 32.500 0.011 0.000 1.555 28 K HN 0.145 8.405 8.250 0.016 0.000 0.300 29 G N 0.567 109.367 108.800 0.001 0.000 2.569 29 G HA2 -0.019 3.941 3.960 0.001 0.000 0.249 29 G HA3 -0.019 3.933 3.960 -0.013 0.000 0.249 29 G C -1.645 173.241 174.900 -0.024 0.000 1.216 29 G CA -0.805 44.289 45.100 -0.009 0.000 0.845 29 G HN -0.305 7.914 8.290 0.005 0.074 0.568 30 E N 0.875 121.064 120.200 -0.019 0.000 2.255 30 E HA 0.563 5.095 4.350 -0.032 -0.201 0.256 30 E C -1.597 174.989 176.600 -0.024 0.000 0.887 30 E CA -1.130 55.260 56.400 -0.016 0.000 0.782 30 E CB 2.419 32.129 29.700 0.016 0.000 1.214 30 E HN 0.065 8.419 8.360 -0.010 0.000 0.417 31 V N 3.502 123.376 119.914 -0.067 0.000 2.888 31 V HA 0.989 5.390 4.120 -0.037 -0.303 0.309 31 V C -2.419 173.596 176.094 -0.132 0.000 1.114 31 V CA -3.104 59.145 62.300 -0.085 0.000 0.940 31 V CB 4.294 36.041 31.823 -0.126 0.000 1.021 31 V HN 0.401 8.539 8.190 -0.087 0.000 0.426 32 c N 7.562 126.072 118.600 -0.150 0.000 2.223 32 c HA 0.384 4.844 4.570 -0.369 -0.111 0.324 32 c C -0.266 173.663 174.090 -0.268 0.000 1.196 32 c CA -1.715 54.422 56.329 -0.321 0.000 1.628 32 c CB -2.162 40.051 42.510 -0.494 0.000 2.229 32 c HN 0.038 8.221 8.230 -0.079 0.000 0.486 33 I N 5.072 125.503 120.570 -0.231 0.000 2.315 33 I HA 0.129 4.167 4.170 -0.221 0.000 0.291 33 I C -1.419 174.565 176.117 -0.223 0.000 1.006 33 I CA -1.031 60.149 61.300 -0.200 0.000 1.265 33 I CB 0.100 38.017 38.000 -0.139 0.000 1.387 33 I HN 0.921 8.908 8.210 -0.195 0.106 0.475 34 I N 7.253 127.662 120.570 -0.267 0.000 3.820 34 I HA 0.130 4.150 4.170 -0.250 0.000 0.323 34 I C -1.862 174.131 176.117 -0.207 0.000 1.482 34 I CA -0.862 60.272 61.300 -0.276 0.000 1.048 34 I CB 1.802 39.583 38.000 -0.366 0.000 1.436 34 I HN -0.398 7.661 8.210 -0.252 0.000 0.575 35 G N -0.778 107.857 108.800 -0.276 0.000 2.569 35 G HA2 -0.081 3.778 3.960 -0.139 0.000 0.249 35 G HA3 -0.081 3.727 3.960 -0.287 -0.021 0.249 35 G C -1.910 172.929 174.900 -0.102 0.000 1.216 35 G CA -0.816 44.152 45.100 -0.221 0.000 0.845 35 G HN -0.598 7.467 8.290 -0.375 0.000 0.568 36 N N -0.929 117.768 118.700 -0.006 0.000 2.430 36 N HA -0.022 4.804 4.740 0.144 0.000 0.292 36 N C -0.670 174.934 175.510 0.156 0.000 1.051 36 N CA -0.691 52.411 53.050 0.087 0.000 0.917 36 N CB 1.224 39.728 38.487 0.028 0.000 1.164 36 N HN 0.214 8.576 8.380 -0.030 0.000 0.484 37 K N 1.603 122.139 120.400 0.227 0.000 3.066 37 K HA 0.100 4.498 4.320 0.129 0.000 0.168 37 K C -2.545 174.117 176.600 0.103 0.000 1.076 37 K CA 0.066 56.469 56.287 0.193 0.000 1.082 37 K CB 0.799 33.504 32.500 0.341 0.000 0.700 37 K HN 0.412 8.778 8.250 0.229 0.021 0.403 38 E N -1.528 118.723 120.200 0.084 0.000 2.524 38 E HA 0.360 4.733 4.350 0.039 0.000 0.219 38 E C -0.984 175.646 176.600 0.050 0.000 0.776 38 E CA -1.813 54.623 56.400 0.059 0.000 0.944 38 E CB 3.313 33.060 29.700 0.079 0.000 1.719 38 E HN -0.059 8.721 8.360 0.086 -0.369 0.384 39 G N -2.137 106.701 108.800 0.064 0.000 3.842 39 G HA2 0.112 4.103 3.960 0.053 0.000 0.153 39 G HA3 0.112 4.105 3.960 0.055 0.000 0.153 39 G C -0.170 174.804 174.900 0.122 0.000 1.165 39 G CA 0.182 45.325 45.100 0.070 0.000 0.819 39 G HN 0.280 8.616 8.290 0.077 0.000 0.717 40 K N 1.124 121.601 120.400 0.127 0.000 2.258 40 K HA 0.114 4.492 4.320 0.097 0.000 0.264 40 K C 0.822 177.565 176.600 0.238 0.000 1.007 40 K CA -0.639 55.726 56.287 0.129 0.000 0.941 40 K CB 0.522 33.068 32.500 0.076 0.000 0.966 40 K HN -0.095 8.614 8.250 0.102 -0.398 0.480 41 T N -0.697 113.908 114.554 0.085 0.000 3.043 41 T HA -0.180 3.877 4.350 -0.489 0.000 0.263 41 T C -0.699 173.903 174.700 -0.163 0.000 1.094 41 T CA 1.556 63.539 62.100 -0.194 0.000 1.127 41 T CB 0.158 68.892 68.868 -0.223 0.000 0.905 41 T HN 0.286 8.553 8.240 0.045 0.000 0.490 42 R N -1.142 119.339 120.500 -0.030 0.000 2.668 42 R HA 0.265 4.583 4.340 -0.038 0.000 0.279 42 R C -1.524 174.793 176.300 0.027 0.000 0.976 42 R CA -0.851 55.237 56.100 -0.019 0.000 0.978 42 R CB 1.878 32.159 30.300 -0.032 0.000 1.133 42 R HN -0.741 7.492 8.270 0.002 0.038 0.484 43 G N -1.159 107.654 108.800 0.021 0.000 2.793 43 G HA2 0.200 4.177 3.960 0.028 0.000 0.248 43 G HA3 0.200 4.353 3.960 0.098 -0.135 0.248 43 G C -1.878 173.013 174.900 -0.015 0.000 1.198 43 G CA 0.062 45.185 45.100 0.039 0.000 0.865 43 G HN -0.029 8.260 8.290 -0.003 0.000 0.534 44 G N -0.514 108.304 108.800 0.030 0.000 2.574 44 G HA2 0.304 4.196 3.960 -0.114 0.000 0.306 44 G HA3 0.304 4.281 3.960 0.028 0.000 0.306 44 G C -0.841 174.053 174.900 -0.011 0.000 1.334 44 G CA -0.452 44.640 45.100 -0.014 0.000 0.954 44 G HN 0.301 8.542 8.290 0.114 0.117 0.500 45 E N 7.588 127.656 120.200 -0.221 0.000 2.311 45 E HA -0.254 3.477 4.350 -1.032 0.000 0.247 45 E C -0.226 176.180 176.600 -0.323 0.000 1.215 45 E CA 0.620 56.643 56.400 -0.628 0.000 0.957 45 E CB -0.505 28.780 29.700 -0.692 0.000 1.020 45 E HN 0.490 8.727 8.360 -0.204 0.000 0.461 46 L N 0.368 121.476 121.223 -0.192 0.000 3.597 46 L HA -0.330 4.024 4.340 0.023 0.000 0.440 46 L C -2.337 174.793 176.870 0.433 0.000 1.277 46 L CA 0.854 55.733 54.840 0.065 0.000 0.852 46 L CB -1.485 40.524 42.059 -0.083 0.000 1.708 46 L HN 0.336 8.434 8.230 -0.220 0.000 0.885 47 Y N 1.381 121.872 120.300 0.318 0.000 2.338 47 Y HA 0.852 5.749 4.550 0.146 -0.259 0.328 47 Y C -2.535 173.382 175.900 0.028 0.000 0.965 47 Y CA -2.015 56.178 58.100 0.155 0.000 1.208 47 Y CB 2.513 41.000 38.460 0.045 0.000 1.132 47 Y HN -0.687 7.895 8.280 0.503 0.000 0.469 48 A N 7.084 129.554 122.820 -0.585 0.000 2.517 48 A HA 0.607 4.831 4.320 -0.443 -0.170 0.297 48 A C -3.146 173.953 177.584 -0.809 0.000 1.050 48 A CA -0.949 50.623 52.037 -0.775 0.000 0.694 48 A CB 4.393 22.571 19.000 -1.370 0.000 1.277 48 A HN 0.887 8.645 8.150 -0.653 0.000 0.400 49 V N 4.605 124.160 119.914 -0.597 0.000 2.384 49 V HA 0.514 4.478 4.120 -0.538 -0.166 0.287 49 V C -2.276 173.532 176.094 -0.477 0.000 1.020 49 V CA -2.211 59.759 62.300 -0.550 0.000 0.850 49 V CB 3.401 34.894 31.823 -0.551 0.000 0.987 49 V HN 0.535 8.343 8.190 -0.466 0.103 0.436 50 L N 9.920 130.915 121.223 -0.379 0.000 2.342 50 L HA 0.205 4.456 4.340 -0.149 0.000 0.285 50 L C -2.073 174.685 176.870 -0.187 0.000 1.095 50 L CA -0.668 54.044 54.840 -0.213 0.000 0.843 50 L CB 0.316 42.297 42.059 -0.130 0.000 1.201 50 L HN 0.051 8.061 8.230 -0.365 0.000 0.445 51 H N 8.820 127.878 119.070 -0.019 0.000 2.467 51 H HA 0.885 5.643 4.556 -0.023 -0.215 0.331 51 H C -0.200 175.142 175.328 0.022 0.000 1.120 51 H CA -1.162 54.880 56.048 -0.010 0.000 1.270 51 H CB 2.287 32.037 29.762 -0.021 0.000 1.466 51 H HN 0.802 8.977 8.280 0.026 0.121 0.504 52 S N 2.565 118.369 115.700 0.174 0.000 2.603 52 S HA 0.496 5.170 4.470 0.103 -0.142 0.274 52 S C -0.849 173.790 174.600 0.064 0.000 1.168 52 S CA -0.221 58.041 58.200 0.103 0.000 0.963 52 S CB 2.759 66.010 63.200 0.085 0.000 1.078 52 S HN 0.546 9.312 8.310 0.210 -0.331 0.477 53 T N 7.263 121.839 114.554 0.035 0.000 2.991 53 T HA 0.217 4.576 4.350 0.015 0.000 0.347 53 T C -1.065 173.641 174.700 0.010 0.000 1.122 53 T CA 0.111 62.218 62.100 0.012 0.000 1.062 53 T CB 0.250 69.109 68.868 -0.016 0.000 1.043 53 T HN 0.149 8.634 8.240 0.037 -0.224 0.491 54 N N 6.257 124.966 118.700 0.014 0.000 3.593 54 N HA 0.026 4.770 4.740 0.006 0.000 0.357 54 N C -0.687 174.830 175.510 0.011 0.000 1.518 54 N CA -0.393 52.664 53.050 0.011 0.000 0.823 54 N CB -0.307 38.190 38.487 0.016 0.000 2.346 54 N HN -0.332 8.059 8.380 0.017 0.000 0.521 55 V N -0.695 119.226 119.914 0.011 0.000 2.267 55 V HA -0.076 4.049 4.120 0.008 0.000 0.228 55 V C 0.116 176.217 176.094 0.012 0.000 1.040 55 V CA 1.056 63.362 62.300 0.010 0.000 1.010 55 V CB 0.057 31.886 31.823 0.009 0.000 0.649 55 V HN 0.115 8.312 8.190 0.012 0.000 0.464 56 N N -0.222 118.486 118.700 0.013 0.000 2.501 56 N HA 0.030 4.779 4.740 0.014 0.000 0.245 56 N C -1.014 174.507 175.510 0.019 0.000 0.974 56 N CA -1.033 52.026 53.050 0.014 0.000 0.941 56 N CB 0.349 38.843 38.487 0.012 0.000 1.122 56 N HN -0.325 8.063 8.380 0.013 0.000 0.507 57 A N 3.029 125.863 122.820 0.022 0.000 1.877 57 A HA -0.254 4.174 4.320 0.034 -0.088 0.216 57 A C -0.563 177.037 177.584 0.026 0.000 1.186 57 A CA 2.058 54.113 52.037 0.030 0.000 0.620 57 A CB 0.215 19.237 19.000 0.037 0.000 0.822 57 A HN 0.522 8.684 8.150 0.021 0.000 0.443 58 D N -5.643 114.768 120.400 0.019 0.000 2.723 58 D HA -0.261 4.386 4.640 0.011 0.000 0.236 58 D C -2.034 174.274 176.300 0.013 0.000 1.138 58 D CA 0.955 54.963 54.000 0.014 0.000 0.676 58 D CB -0.552 40.257 40.800 0.014 0.000 1.069 58 D HN 0.203 8.584 8.370 0.017 0.000 0.430 59 M N -2.464 117.144 119.600 0.013 0.000 2.205 59 M HA 0.179 4.863 4.480 0.003 -0.202 0.344 59 M C -0.535 175.765 176.300 -0.001 0.000 1.085 59 M CA -0.193 55.111 55.300 0.007 0.000 1.001 59 M CB 2.932 35.543 32.600 0.018 0.000 1.626 59 M HN -0.464 7.831 8.290 0.015 0.004 0.442 60 T N 7.360 121.911 114.554 -0.004 0.000 2.781 60 T HA 0.255 4.605 4.350 0.000 0.000 0.305 60 T C -1.336 173.366 174.700 0.003 0.000 1.001 60 T CA -0.225 61.875 62.100 0.001 0.000 0.950 60 T CB 0.245 69.117 68.868 0.007 0.000 0.955 60 T HN 1.022 9.145 8.240 -0.008 0.112 0.471 61 L N 10.382 131.608 121.223 0.006 0.000 2.282 61 L HA 0.431 4.935 4.340 0.033 -0.144 0.287 61 L C -2.649 174.273 176.870 0.086 0.000 1.075 61 L CA -0.480 54.379 54.840 0.031 0.000 0.839 61 L CB 0.933 42.983 42.059 -0.015 0.000 1.219 61 L HN 0.018 8.246 8.230 -0.004 0.000 0.434 62 I N 7.292 127.931 120.570 0.114 0.000 2.436 62 I HA 0.527 4.942 4.170 0.108 -0.180 0.289 62 I C -2.598 173.617 176.117 0.163 0.000 1.010 62 I CA -2.419 58.950 61.300 0.116 0.000 1.098 62 I CB 3.898 41.939 38.000 0.068 0.000 1.266 62 I HN 0.805 9.075 8.210 0.100 0.000 0.434 63 L N 9.003 130.324 121.223 0.163 0.000 2.369 63 L HA 0.291 4.802 4.340 0.056 -0.138 0.279 63 L C -1.956 174.951 176.870 0.061 0.000 1.108 63 L CA -0.098 54.792 54.840 0.083 0.000 0.852 63 L CB 0.693 42.777 42.059 0.042 0.000 1.169 63 L HN 0.884 9.077 8.230 0.143 0.123 0.452 64 L N 6.054 127.299 121.223 0.036 0.000 2.341 64 L HA 0.503 4.929 4.340 0.144 0.000 0.267 64 L C -2.261 174.726 176.870 0.195 0.000 1.009 64 L CA -1.626 53.285 54.840 0.117 0.000 0.819 64 L CB 3.987 46.122 42.059 0.127 0.000 1.323 64 L HN 0.915 9.124 8.230 -0.035 0.000 0.425 65 R N -1.383 119.307 120.500 0.318 0.000 2.605 65 R HA 0.444 5.238 4.340 0.565 -0.115 0.291 65 R C -2.373 174.139 176.300 0.355 0.000 1.226 65 R CA -1.183 55.162 56.100 0.408 0.000 0.981 65 R CB 1.383 31.855 30.300 0.286 0.000 1.215 65 R HN 0.156 8.592 8.270 0.276 0.000 0.428 66 N N 3.250 122.195 118.700 0.408 0.000 2.229 66 N HA 0.064 4.814 4.740 0.018 0.000 0.298 66 N C -2.060 173.326 175.510 -0.207 0.000 1.114 66 N CA -0.672 52.361 53.050 -0.029 0.000 0.776 66 N CB 2.853 41.194 38.487 -0.244 0.000 1.501 66 N HN -0.333 8.578 8.380 0.885 0.000 0.474 67 V N 3.560 123.371 119.914 -0.171 0.000 2.707 67 V HA 0.127 4.096 4.120 -0.251 0.000 0.271 67 V C -0.382 175.634 176.094 -0.130 0.000 1.013 67 V CA 0.115 62.324 62.300 -0.153 0.000 0.908 67 V CB -0.111 31.693 31.823 -0.031 0.000 1.051 67 V HN 0.125 8.237 8.190 -0.130 0.000 0.476 68 G N 7.336 116.034 108.800 -0.171 0.000 3.033 68 G HA2 -0.230 3.668 3.960 -0.105 0.000 0.196 68 G HA3 -0.230 3.674 3.960 -0.094 0.000 0.196 68 G C -0.396 174.420 174.900 -0.140 0.000 1.078 68 G CA 0.232 45.257 45.100 -0.124 0.000 0.805 68 G HN -0.083 8.061 8.290 -0.243 0.000 0.472 69 G N 1.044 109.742 108.800 -0.169 0.000 2.777 69 G HA2 -0.097 3.792 3.960 -0.117 0.000 0.211 69 G HA3 -0.097 3.777 3.960 -0.142 0.000 0.211 69 G C -0.038 174.738 174.900 -0.206 0.000 1.149 69 G CA -0.484 44.522 45.100 -0.156 0.000 0.785 69 G HN -0.010 8.263 8.290 -0.185 -0.094 0.536 70 N N -1.404 117.105 118.700 -0.318 0.000 2.735 70 N HA -0.334 4.070 4.740 -0.560 0.000 0.248 70 N C -1.387 173.887 175.510 -0.394 0.000 1.083 70 N CA 0.892 53.709 53.050 -0.389 0.000 0.703 70 N CB -0.774 37.581 38.487 -0.222 0.000 1.005 70 N HN -0.316 7.862 8.380 -0.349 -0.007 0.550 71 G N -2.307 106.231 108.800 -0.435 0.000 2.954 71 G HA2 0.259 4.088 3.960 -0.219 0.000 0.290 71 G HA3 0.259 4.126 3.960 -0.155 0.000 0.290 71 G C -1.582 173.192 174.900 -0.210 0.000 1.574 71 G CA -0.263 44.677 45.100 -0.267 0.000 1.088 71 G HN -0.517 7.782 8.290 -0.467 -0.289 0.557 72 W N 2.761 124.058 121.300 -0.004 0.000 2.308 72 W HA -0.137 4.526 4.660 0.004 0.000 0.324 72 W C -0.770 175.755 176.519 0.010 0.000 1.387 72 W CA 0.188 57.535 57.345 0.003 0.000 1.250 72 W CB 0.555 30.015 29.460 0.000 0.000 1.257 72 W HN -0.202 7.881 8.180 -0.161 0.000 0.554 73 G N 2.901 111.846 108.800 0.240 0.000 4.220 73 G HA2 -0.038 4.012 3.960 0.150 0.000 0.256 73 G HA3 -0.038 3.985 3.960 0.105 0.000 0.256 73 G C -1.890 173.086 174.900 0.126 0.000 1.520 73 G CA -0.038 45.151 45.100 0.149 0.000 0.608 73 G HN -0.086 8.358 8.290 0.257 0.000 0.415 74 E N 0.243 120.529 120.200 0.142 0.000 2.239 74 E HA 0.274 4.685 4.350 0.102 0.000 0.261 74 E C -0.862 175.790 176.600 0.087 0.000 1.016 74 E CA -1.444 55.025 56.400 0.115 0.000 0.882 74 E CB 2.810 32.590 29.700 0.133 0.000 1.190 74 E HN -0.370 8.091 8.360 0.169 0.000 0.415 75 I N 0.633 121.248 120.570 0.074 0.000 3.875 75 I HA 0.014 4.210 4.170 0.045 0.000 0.329 75 I C -1.086 175.045 176.117 0.022 0.000 1.295 75 I CA -0.428 60.901 61.300 0.048 0.000 1.129 75 I CB 0.698 38.724 38.000 0.044 0.000 1.008 75 I HN 0.058 8.320 8.210 0.087 0.000 0.413 76 K N 2.398 122.814 120.400 0.026 0.000 2.187 76 K HA 0.055 4.315 4.320 -0.100 0.000 0.242 76 K C -1.745 174.855 176.600 0.001 0.000 1.179 76 K CA -2.071 54.194 56.287 -0.037 0.000 1.097 76 K CB -1.337 31.132 32.500 -0.053 0.000 1.634 76 K HN -0.655 7.578 8.250 0.059 0.053 0.335 77 R N 6.007 126.501 120.500 -0.010 0.000 2.254 77 R HA 0.071 4.547 4.340 0.034 -0.115 0.318 77 R C -1.065 175.228 176.300 -0.011 0.000 1.031 77 R CA -0.454 55.650 56.100 0.008 0.000 0.905 77 R CB 0.921 31.225 30.300 0.006 0.000 1.050 77 R HN -0.267 7.955 8.270 -0.026 0.032 0.456 78 N N 6.275 124.976 118.700 0.002 0.000 2.457 78 N HA 0.302 5.022 4.740 -0.033 0.000 0.290 78 N C -2.155 173.342 175.510 -0.023 0.000 1.232 78 N CA -1.876 51.160 53.050 -0.023 0.000 0.852 78 N CB 4.065 42.530 38.487 -0.037 0.000 1.313 78 N HN 0.984 9.261 8.380 0.027 0.119 0.522 79 D N -0.752 119.628 120.400 -0.033 0.000 2.539 79 D HA 0.140 4.770 4.640 -0.016 0.000 0.280 79 D C 0.122 176.403 176.300 -0.032 0.000 1.208 79 D CA -0.533 53.452 54.000 -0.025 0.000 1.088 79 D CB 2.629 43.417 40.800 -0.021 0.000 1.149 79 D HN -0.035 8.309 8.370 -0.043 0.000 0.596 80 I N -1.295 119.264 120.570 -0.017 0.000 2.529 80 I HA -0.288 3.876 4.170 -0.011 0.000 0.284 80 I C 0.364 176.475 176.117 -0.010 0.000 1.082 80 I CA 1.688 62.983 61.300 -0.007 0.000 1.406 80 I CB 0.432 38.438 38.000 0.011 0.000 1.405 80 I HN -0.008 8.196 8.210 -0.010 0.000 0.548 81 D N 2.041 122.436 120.400 -0.009 0.000 2.699 81 D HA -0.442 4.328 4.640 0.011 -0.123 0.239 81 D C -1.684 174.567 176.300 -0.081 0.000 1.136 81 D CA 1.618 55.624 54.000 0.010 0.000 0.668 81 D CB -1.074 39.787 40.800 0.102 0.000 1.060 81 D HN 0.214 8.580 8.370 -0.008 0.000 0.429 82 K N -2.267 118.038 120.400 -0.157 0.000 2.443 82 K HA 0.526 4.768 4.320 -0.129 0.000 0.252 82 K C -2.752 173.695 176.600 -0.255 0.000 0.933 82 K CA -2.933 53.258 56.287 -0.159 0.000 0.792 82 K CB 3.538 35.977 32.500 -0.102 0.000 1.185 82 K HN -0.606 7.540 8.250 -0.173 0.000 0.425 83 P HA 0.039 4.267 4.420 -0.528 -0.124 0.287 83 P C -1.601 175.483 177.300 -0.360 0.000 1.294 83 P CA -0.525 62.322 63.100 -0.421 0.000 0.776 83 P CB 0.429 31.886 31.700 -0.405 0.000 0.889 84 L N 5.269 126.252 121.223 -0.400 0.000 2.264 84 L HA 0.225 4.498 4.340 -0.111 0.000 0.289 84 L C -1.540 175.266 176.870 -0.106 0.000 1.044 84 L CA -0.788 53.950 54.840 -0.170 0.000 0.807 84 L CB 1.528 43.595 42.059 0.013 0.000 1.192 84 L HN 0.959 8.750 8.230 -0.536 0.117 0.425 85 K N 6.157 126.569 120.400 0.019 0.000 2.471 85 K HA 0.824 5.637 4.320 0.243 -0.347 0.252 85 K C -1.635 175.108 176.600 0.238 0.000 0.938 85 K CA -1.717 54.675 56.287 0.176 0.000 0.796 85 K CB 3.161 35.816 32.500 0.258 0.000 1.161 85 K HN 0.195 8.443 8.250 -0.004 0.000 0.425 86 Y N 5.980 126.333 120.300 0.088 0.000 2.406 86 Y HA 0.226 4.807 4.550 0.052 0.000 0.340 86 Y C -0.943 174.984 175.900 0.045 0.000 0.975 86 Y CA -1.709 56.420 58.100 0.049 0.000 1.056 86 Y CB 2.894 41.364 38.460 0.016 0.000 1.210 86 Y HN -0.031 8.428 8.280 0.298 0.000 0.448 87 E N 4.607 124.903 120.200 0.159 0.000 2.511 87 E HA -0.132 4.256 4.350 0.062 0.000 0.196 87 E C -0.727 175.832 176.600 -0.069 0.000 1.066 87 E CA 1.328 57.748 56.400 0.034 0.000 0.871 87 E CB 0.113 29.859 29.700 0.077 0.000 0.863 87 E HN 0.229 8.828 8.360 0.397 0.000 0.520 88 D N -0.050 120.080 120.400 -0.450 0.000 2.934 88 D HA -0.039 4.506 4.640 -0.159 0.000 0.237 88 D C -0.797 175.448 176.300 -0.093 0.000 1.158 88 D CA -1.064 52.695 54.000 -0.402 0.000 0.971 88 D CB -1.776 38.444 40.800 -0.968 0.000 1.123 88 D HN -0.209 7.614 8.370 -0.738 0.104 0.467 89 Y N 1.326 121.558 120.300 -0.113 0.000 2.596 89 Y HA -0.100 4.276 4.550 -0.291 0.000 0.316 89 Y C -1.770 173.988 175.900 -0.237 0.000 1.156 89 Y CA -1.201 56.767 58.100 -0.220 0.000 1.300 89 Y CB -1.132 37.191 38.460 -0.229 0.000 1.130 89 Y HN -0.441 7.893 8.280 0.227 0.083 0.518 90 Y N -0.453 119.757 120.300 -0.149 0.000 2.376 90 Y HA 0.133 4.615 4.550 -0.112 0.000 0.325 90 Y C 0.193 176.003 175.900 -0.150 0.000 1.199 90 Y CA 0.586 58.608 58.100 -0.131 0.000 1.206 90 Y CB 1.055 39.458 38.460 -0.096 0.000 1.229 90 Y HN -0.909 7.379 8.280 0.208 0.116 0.480 91 T N 0.964 115.532 114.554 0.023 0.000 3.803 91 T HA -0.221 4.127 4.350 -0.003 0.000 0.386 91 T C -0.046 174.612 174.700 -0.069 0.000 0.761 91 T CA 0.771 62.864 62.100 -0.012 0.000 2.046 91 T CB -0.936 67.938 68.868 0.011 0.000 1.764 91 T HN 0.313 8.581 8.240 0.048 0.000 0.798 92 S N 1.002 116.629 115.700 -0.121 0.000 2.942 92 S HA -0.042 4.323 4.470 -0.176 0.000 0.244 92 S C 0.230 174.804 174.600 -0.044 0.000 1.011 92 S CA 0.777 58.890 58.200 -0.145 0.000 1.102 92 S CB -1.284 61.782 63.200 -0.223 0.000 0.812 92 S HN 0.156 8.395 8.310 -0.120 0.000 0.486 93 G N 0.922 109.714 108.800 -0.013 0.000 3.377 93 G HA2 0.150 4.117 3.960 0.010 0.000 0.257 93 G HA3 0.150 4.113 3.960 0.004 0.000 0.257 93 G C -1.234 173.685 174.900 0.031 0.000 1.038 93 G CA -0.006 45.099 45.100 0.009 0.000 0.809 93 G HN -0.256 7.884 8.290 -0.018 0.139 0.526 94 L N 0.360 121.616 121.223 0.055 0.000 2.341 94 L HA 0.230 4.610 4.340 0.067 0.000 0.278 94 L C -0.573 176.394 176.870 0.162 0.000 1.005 94 L CA -1.262 53.631 54.840 0.089 0.000 0.818 94 L CB 1.827 43.935 42.059 0.083 0.000 1.259 94 L HN -0.912 7.283 8.230 0.046 0.062 0.418 95 S N 4.345 120.141 115.700 0.160 0.000 2.481 95 S HA -0.033 4.508 4.470 0.118 0.000 0.282 95 S C -1.084 173.717 174.600 0.335 0.000 1.243 95 S CA 1.075 59.395 58.200 0.200 0.000 1.078 95 S CB 0.120 63.453 63.200 0.220 0.000 0.916 95 S HN 0.283 8.663 8.310 0.116 0.000 0.495 96 W N 3.893 125.219 121.300 0.043 0.000 2.719 96 W HA 0.476 5.257 4.660 0.027 -0.105 0.352 96 W C -2.383 173.932 176.519 -0.340 0.000 1.085 96 W CA -2.341 54.950 57.345 -0.091 0.000 1.187 96 W CB 2.407 31.774 29.460 -0.155 0.000 1.417 96 W HN -0.281 7.864 8.180 -0.059 0.000 0.557 97 I N -0.255 120.058 120.570 -0.428 0.000 2.913 97 I HA 0.184 3.740 4.170 -1.025 0.000 0.302 97 I C -2.634 173.202 176.117 -0.469 0.000 1.246 97 I CA -0.704 60.113 61.300 -0.805 0.000 1.010 97 I CB 4.708 41.893 38.000 -1.358 0.000 1.259 97 I HN 0.978 9.041 8.210 -0.066 0.107 0.434 98 W N 5.276 126.448 121.300 -0.213 0.000 2.357 98 W HA 0.180 4.858 4.660 0.031 0.000 0.317 98 W C -1.449 174.954 176.519 -0.194 0.000 1.101 98 W CA -1.503 55.797 57.345 -0.075 0.000 1.380 98 W CB 0.588 30.049 29.460 0.003 0.000 1.266 98 W HN 0.131 8.124 8.180 -0.311 0.000 0.419 99 K N 5.173 125.600 120.400 0.046 0.000 2.211 99 K HA 0.742 5.180 4.320 -0.138 -0.202 0.275 99 K C -1.490 175.101 176.600 -0.015 0.000 1.024 99 K CA -1.144 55.108 56.287 -0.058 0.000 0.887 99 K CB 2.685 35.144 32.500 -0.069 0.000 1.084 99 K HN 0.695 9.012 8.250 0.112 0.000 0.463 100 I N 7.418 127.938 120.570 -0.083 0.000 2.330 100 I HA 0.273 4.547 4.170 -0.069 -0.146 0.286 100 I C -1.615 174.446 176.117 -0.093 0.000 1.025 100 I CA -0.701 60.530 61.300 -0.115 0.000 1.197 100 I CB 0.879 38.718 38.000 -0.268 0.000 1.358 100 I HN 0.937 9.075 8.210 -0.119 0.000 0.467 101 K N 8.216 128.587 120.400 -0.047 0.000 2.307 101 K HA 0.786 5.315 4.320 -0.034 -0.230 0.263 101 K C -1.879 174.708 176.600 -0.021 0.000 0.973 101 K CA -2.106 54.164 56.287 -0.027 0.000 0.846 101 K CB 3.167 35.667 32.500 -0.001 0.000 1.100 101 K HN 0.135 8.366 8.250 -0.032 0.000 0.438 102 N N 6.002 124.691 118.700 -0.018 0.000 2.417 102 N HA 0.431 5.298 4.740 -0.002 -0.128 0.300 102 N C -0.193 175.320 175.510 0.005 0.000 1.102 102 N CA -1.118 51.929 53.050 -0.004 0.000 0.886 102 N CB 3.159 41.646 38.487 0.001 0.000 1.203 102 N HN 0.411 8.779 8.380 -0.020 0.000 0.496 103 N N 2.158 120.864 118.700 0.010 0.000 2.181 103 N HA 0.066 4.812 4.740 0.010 0.000 0.207 103 N C -0.464 175.054 175.510 0.014 0.000 1.182 103 N CA -0.059 52.998 53.050 0.011 0.000 0.893 103 N CB 1.465 39.958 38.487 0.010 0.000 1.032 103 N HN 0.569 8.854 8.380 0.011 0.101 0.513 104 S N 0.084 115.794 115.700 0.017 0.000 2.564 104 S HA -0.053 4.427 4.470 0.017 0.000 0.278 104 S C 0.851 175.462 174.600 0.019 0.000 1.333 104 S CA -0.113 58.099 58.200 0.019 0.000 1.048 104 S CB 0.939 64.154 63.200 0.025 0.000 0.900 104 S HN -0.302 8.188 8.310 0.019 -0.169 0.505 105 S N 5.479 121.189 115.700 0.017 0.000 2.371 105 S HA -0.196 4.283 4.470 0.016 0.000 0.224 105 S C -0.135 174.477 174.600 0.019 0.000 1.029 105 S CA 1.688 59.897 58.200 0.016 0.000 0.978 105 S CB 0.135 63.343 63.200 0.013 0.000 0.833 105 S HN 0.399 8.719 8.310 0.016 0.000 0.466 106 E N 0.749 120.961 120.200 0.020 0.000 2.373 106 E HA 0.022 4.383 4.350 0.019 0.000 0.263 106 E C -0.600 176.018 176.600 0.029 0.000 1.073 106 E CA -0.864 55.548 56.400 0.022 0.000 0.894 106 E CB 0.668 30.379 29.700 0.019 0.000 1.008 106 E HN -0.176 8.196 8.360 0.019 0.000 0.420 107 T N 3.816 118.388 114.554 0.031 0.000 2.751 107 T HA 0.045 4.616 4.350 0.050 -0.190 0.279 107 T C 0.059 174.788 174.700 0.048 0.000 0.941 107 T CA 1.146 63.271 62.100 0.042 0.000 1.192 107 T CB -0.548 68.341 68.868 0.036 0.000 0.883 107 T HN 0.160 8.416 8.240 0.025 0.000 0.534 108 S N 6.321 122.062 115.700 0.068 0.000 2.578 108 S HA 0.158 4.658 4.470 0.051 0.000 0.283 108 S C -0.835 173.825 174.600 0.101 0.000 1.195 108 S CA -1.671 56.573 58.200 0.074 0.000 1.050 108 S CB 1.764 65.009 63.200 0.076 0.000 1.012 108 S HN -0.136 8.221 8.310 0.078 0.000 0.511 109 N N 3.200 121.938 118.700 0.064 0.000 2.488 109 N HA 0.203 5.100 4.740 -0.014 -0.165 0.274 109 N C -1.032 174.536 175.510 0.097 0.000 1.111 109 N CA 0.097 53.162 53.050 0.026 0.000 0.974 109 N CB 1.306 39.783 38.487 -0.017 0.000 1.089 109 N HN 0.244 8.652 8.380 0.047 0.000 0.465 110 Y N 0.288 120.605 120.300 0.028 0.000 2.409 110 Y HA 0.769 5.508 4.550 0.038 -0.166 0.343 110 Y C -1.988 173.943 175.900 0.051 0.000 0.973 110 Y CA -2.928 55.194 58.100 0.036 0.000 1.064 110 Y CB 2.957 41.434 38.460 0.029 0.000 1.207 110 Y HN 0.908 9.049 8.280 -0.232 0.000 0.452 111 S N 3.969 119.774 115.700 0.175 0.000 2.539 111 S HA 0.273 4.926 4.470 0.032 -0.164 0.235 111 S C -1.506 173.191 174.600 0.161 0.000 1.326 111 S CA -1.589 56.682 58.200 0.118 0.000 1.183 111 S CB 0.686 63.943 63.200 0.094 0.000 1.073 111 S HN 0.769 9.117 8.310 0.229 0.099 0.480 112 L N 9.795 131.139 121.223 0.201 0.000 2.334 112 L HA 0.430 4.939 4.340 -0.028 -0.185 0.286 112 L C -1.940 174.891 176.870 -0.065 0.000 1.108 112 L CA -0.832 54.062 54.840 0.090 0.000 0.875 112 L CB 0.907 43.108 42.059 0.236 0.000 1.246 112 L HN 0.828 9.139 8.230 0.307 0.104 0.439 113 D N 9.567 129.885 120.400 -0.136 0.000 2.393 113 D HA 0.231 4.919 4.640 -0.244 -0.194 0.232 113 D C -1.357 174.823 176.300 -0.200 0.000 1.192 113 D CA 0.604 54.502 54.000 -0.169 0.000 0.882 113 D CB 0.457 41.231 40.800 -0.043 0.000 1.038 113 D HN 0.393 8.676 8.370 -0.146 0.000 0.499 114 A N 4.593 127.268 122.820 -0.242 0.000 2.355 114 A HA 0.735 5.140 4.320 -0.061 -0.122 0.324 114 A C -1.577 176.018 177.584 0.020 0.000 1.117 114 A CA -2.108 49.882 52.037 -0.078 0.000 0.785 114 A CB 3.742 22.769 19.000 0.046 0.000 1.254 114 A HN 0.415 8.306 8.150 -0.430 0.000 0.453 115 T N 4.371 119.016 114.554 0.152 0.000 2.929 115 T HA 0.363 4.759 4.350 0.078 0.000 0.331 115 T C -0.890 173.928 174.700 0.196 0.000 1.120 115 T CA -0.794 61.385 62.100 0.133 0.000 0.973 115 T CB -0.570 68.356 68.868 0.096 0.000 1.036 115 T HN -0.040 8.340 8.240 0.234 0.000 0.502 116 V N -0.165 119.871 119.914 0.202 0.000 3.001 116 V HA 0.453 4.747 4.120 0.290 0.000 0.314 116 V C -1.540 174.699 176.094 0.241 0.000 1.099 116 V CA -3.284 59.174 62.300 0.265 0.000 0.989 116 V CB 3.398 35.415 31.823 0.322 0.000 1.040 116 V HN -0.305 7.976 8.190 0.152 0.000 0.434 117 H N 3.654 122.814 119.070 0.150 0.000 2.911 117 H HA 0.191 5.014 4.556 0.089 -0.213 0.273 117 H C -0.584 174.808 175.328 0.106 0.000 1.157 117 H CA -1.324 54.790 56.048 0.110 0.000 1.402 117 H CB -0.532 29.292 29.762 0.103 0.000 1.463 117 H HN 0.070 8.561 8.280 0.350 0.000 0.475 118 D N 6.111 126.436 120.400 -0.126 0.000 2.363 118 D HA -0.143 4.445 4.640 -0.088 0.000 0.263 118 D C -1.159 174.916 176.300 -0.375 0.000 1.258 118 D CA 1.261 55.165 54.000 -0.161 0.000 0.907 118 D CB 0.501 41.283 40.800 -0.031 0.000 1.107 118 D HN -0.032 8.357 8.370 0.031 0.000 0.495 119 D N 4.940 125.156 120.400 -0.306 0.000 2.619 119 D HA 0.100 4.632 4.640 -0.180 0.000 0.300 119 D C -1.515 174.723 176.300 -0.102 0.000 1.502 119 D CA 0.378 54.233 54.000 -0.242 0.000 0.865 119 D CB 1.467 42.056 40.800 -0.351 0.000 1.343 119 D HN -0.068 8.182 8.370 -0.200 0.000 0.447 120 K N -0.703 119.652 120.400 -0.075 0.000 2.395 120 K HA 0.353 4.654 4.320 -0.031 0.000 0.245 120 K C -1.101 175.481 176.600 -0.030 0.000 1.017 120 K CA -1.316 54.947 56.287 -0.040 0.000 0.852 120 K CB 2.218 34.698 32.500 -0.034 0.000 1.311 120 K HN -0.676 7.524 8.250 -0.083 0.000 0.452 121 E N -1.371 118.816 120.200 -0.023 0.000 3.896 121 E HA 0.181 4.521 4.350 -0.017 0.000 0.217 121 E C -1.523 175.064 176.600 -0.022 0.000 1.150 121 E CA -0.979 55.410 56.400 -0.018 0.000 1.338 121 E CB -0.336 29.357 29.700 -0.012 0.000 1.242 121 E HN 0.120 8.467 8.360 -0.021 0.000 0.435 122 D N 1.571 121.951 120.400 -0.032 0.000 2.357 122 D HA 0.007 4.629 4.640 -0.030 0.000 0.242 122 D C 0.900 177.179 176.300 -0.036 0.000 1.153 122 D CA 0.125 54.102 54.000 -0.039 0.000 0.918 122 D CB 0.948 41.708 40.800 -0.066 0.000 1.181 122 D HN -0.302 8.047 8.370 -0.036 0.000 0.435 123 S N -1.278 114.405 115.700 -0.028 0.000 2.387 123 S HA -0.206 4.255 4.470 -0.015 0.000 0.226 123 S C -0.253 174.330 174.600 -0.029 0.000 1.026 123 S CA 2.201 60.390 58.200 -0.019 0.000 0.972 123 S CB 0.336 63.534 63.200 -0.004 0.000 0.814 123 S HN 0.176 8.471 8.310 -0.025 0.000 0.477 124 D N -0.245 120.125 120.400 -0.050 0.000 2.425 124 D HA 0.188 4.803 4.640 -0.042 0.000 0.240 124 D C -1.340 174.892 176.300 -0.113 0.000 1.080 124 D CA -0.364 53.598 54.000 -0.063 0.000 0.836 124 D CB 1.151 41.916 40.800 -0.058 0.000 1.125 124 D HN -0.437 7.897 8.370 -0.060 0.000 0.525 125 V N 4.994 124.849 119.914 -0.099 0.000 3.346 125 V HA 0.201 4.154 4.120 -0.277 0.000 0.309 125 V C -1.171 174.865 176.094 -0.096 0.000 1.457 125 V CA -1.219 60.988 62.300 -0.155 0.000 1.069 125 V CB 0.462 32.232 31.823 -0.089 0.000 0.944 125 V HN 0.495 8.650 8.190 -0.058 0.000 0.449 126 L N -2.862 118.344 121.223 -0.029 0.000 2.455 126 L HA 0.491 4.928 4.340 0.162 0.000 0.138 126 L C -1.401 175.512 176.870 0.072 0.000 1.398 126 L CA 1.141 56.028 54.840 0.079 0.000 0.998 126 L CB 3.129 45.234 42.059 0.077 0.000 1.985 126 L HN -0.218 8.279 8.230 -0.045 -0.294 0.493 127 T N -3.197 111.380 114.554 0.039 0.000 3.365 127 T HA 0.165 4.507 4.350 -0.013 0.000 0.290 127 T C -1.671 173.037 174.700 0.012 0.000 0.941 127 T CA 0.541 62.652 62.100 0.018 0.000 1.522 127 T CB -0.469 68.426 68.868 0.045 0.000 0.865 127 T HN -0.168 8.074 8.240 0.033 0.017 0.572 128 K N 1.507 121.909 120.400 0.002 0.000 2.502 128 K HA 0.169 4.497 4.320 0.013 0.000 0.211 128 K C -1.118 175.494 176.600 0.020 0.000 1.259 128 K CA 0.116 56.408 56.287 0.009 0.000 0.983 128 K CB 2.461 34.964 32.500 0.005 0.000 1.054 128 K HN 0.294 9.112 8.250 -0.012 -0.576 0.572 129 c N 4.303 122.915 118.600 0.021 0.000 2.176 129 c HA 0.551 5.166 4.570 0.075 0.000 0.329 129 c C -2.712 171.418 174.090 0.067 0.000 1.113 129 c CA -3.570 52.797 56.329 0.063 0.000 1.562 129 c CB -0.555 42.004 42.510 0.082 0.000 2.040 129 c HN 0.198 8.832 8.230 -0.001 -0.404 0.460 130 P HA 0.661 5.336 4.420 0.043 -0.228 0.238 130 P C -1.883 175.463 177.300 0.077 0.000 1.758 130 P CA -1.270 61.863 63.100 0.055 0.000 1.142 130 P CB -0.673 31.047 31.700 0.034 0.000 1.722 131 V N 0.000 119.986 119.914 0.120 0.000 2.409 131 V HA 0.000 4.169 4.120 0.082 0.000 0.244 131 V CA 0.000 62.382 62.300 0.136 0.000 1.235 131 V CB 0.000 31.907 31.823 0.140 0.000 1.184 131 V HN 0.000 8.266 8.190 0.127 0.000 0.556