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 2i4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE QFDLTVGITD PEKIGDGMNA YVAYKVTTQT SLPLFRSKQF AVKRRFSDFL DATA SEQUENCE GLYEKLSEKH SQNGFIVPPP PEKSLIGMTK VKVGKEDSSS AEFLEKRRAA DATA SEQUENCE LERYLQRIVN HPTMLQDPDV REFLEKEE 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 Q HA 0.000 4.438 4.340 0.164 0.000 0.214 1 Q C 0.000 176.140 176.000 0.233 0.000 1.003 1 Q CA 0.000 55.895 55.803 0.154 0.000 1.022 1 Q CB 0.000 28.825 28.738 0.145 0.000 1.108 2 F N 0.729 120.691 119.950 0.020 0.000 2.916 2 F HA 0.121 4.643 4.527 -0.008 0.000 0.331 2 F C -1.104 174.697 175.800 0.002 0.000 1.268 2 F CA 0.127 58.130 58.000 0.004 0.000 1.016 2 F CB 1.907 40.912 39.000 0.009 0.000 1.386 2 F HN 0.037 8.459 8.300 0.203 0.000 0.503 3 D N -1.514 118.913 120.400 0.045 0.000 2.955 3 D HA -0.359 4.288 4.640 0.011 0.000 0.226 3 D C -2.057 174.286 176.300 0.072 0.000 1.178 3 D CA 1.537 55.545 54.000 0.014 0.000 0.808 3 D CB -0.043 40.716 40.800 -0.069 0.000 1.099 3 D HN 0.277 8.676 8.370 0.049 0.000 0.421 4 L N -3.932 117.376 121.223 0.142 0.000 2.343 4 L HA 0.653 5.319 4.340 0.075 -0.281 0.278 4 L C -1.179 175.736 176.870 0.075 0.000 0.996 4 L CA -0.954 53.957 54.840 0.119 0.000 0.831 4 L CB 2.346 44.514 42.059 0.181 0.000 1.232 4 L HN -0.609 7.680 8.230 0.180 0.049 0.413 5 T N 8.655 123.232 114.554 0.038 0.000 2.991 5 T HA 0.306 4.679 4.350 0.038 0.000 0.347 5 T C -1.553 173.160 174.700 0.020 0.000 1.122 5 T CA -0.585 61.532 62.100 0.030 0.000 1.062 5 T CB 0.317 69.198 68.868 0.023 0.000 1.043 5 T HN -0.116 8.137 8.240 0.022 0.000 0.491 6 V N 3.715 123.646 119.914 0.028 0.000 2.630 6 V HA 0.271 4.592 4.120 0.031 -0.183 0.305 6 V C -1.317 174.799 176.094 0.037 0.000 1.046 6 V CA -3.235 59.088 62.300 0.038 0.000 0.934 6 V CB 2.124 33.984 31.823 0.063 0.000 1.003 6 V HN -0.165 8.044 8.190 0.032 0.000 0.451 7 G N 5.845 114.672 108.800 0.045 0.000 2.730 7 G HA2 0.267 4.456 3.960 0.027 0.000 0.291 7 G HA3 0.267 4.244 3.960 0.028 0.000 0.291 7 G C -1.139 173.791 174.900 0.050 0.000 1.456 7 G CA -0.928 44.194 45.100 0.036 0.000 0.996 7 G HN -0.443 7.879 8.290 0.053 0.000 0.528 8 I N 6.858 127.457 120.570 0.049 0.000 2.416 8 I HA 0.354 4.841 4.170 0.091 -0.263 0.288 8 I C -0.368 175.752 176.117 0.006 0.000 1.051 8 I CA 0.306 61.640 61.300 0.057 0.000 1.375 8 I CB 0.775 38.821 38.000 0.076 0.000 1.407 8 I HN -0.341 8.013 8.210 0.035 -0.123 0.516 9 T N 6.226 120.778 114.554 -0.004 0.000 2.937 9 T HA 0.351 4.682 4.350 -0.033 0.000 0.297 9 T C -1.269 173.404 174.700 -0.044 0.000 0.991 9 T CA -1.311 60.775 62.100 -0.023 0.000 0.990 9 T CB 1.769 70.636 68.868 -0.003 0.000 0.991 9 T HN -0.087 8.162 8.240 0.015 0.000 0.440 10 D N 0.642 121.004 120.400 -0.063 0.000 10.966 10 D HA -0.251 4.348 4.640 -0.069 0.000 0.353 10 D C -2.153 174.091 176.300 -0.094 0.000 3.066 10 D CA 0.335 54.296 54.000 -0.065 0.000 2.617 10 D CB -0.732 40.050 40.800 -0.031 0.000 1.123 10 D HN 0.119 8.452 8.370 -0.062 0.000 0.918 11 P HA 0.281 4.621 4.420 -0.134 0.000 0.262 11 P C -1.104 176.198 177.300 0.003 0.000 1.579 11 P CA -1.002 62.051 63.100 -0.078 0.000 1.111 11 P CB 1.014 32.670 31.700 -0.073 0.000 1.386 12 E N 3.543 123.755 120.200 0.020 0.000 2.349 12 E HA -0.018 4.345 4.350 0.022 0.000 0.265 12 E C -0.935 175.695 176.600 0.050 0.000 1.064 12 E CA -1.224 55.195 56.400 0.031 0.000 0.886 12 E CB 0.914 30.629 29.700 0.026 0.000 1.036 12 E HN 0.029 8.398 8.360 0.015 0.000 0.413 13 K N 2.518 122.932 120.400 0.024 0.000 2.322 13 K HA -0.174 4.163 4.320 0.029 0.000 0.283 13 K C -0.747 175.813 176.600 -0.066 0.000 1.042 13 K CA 0.438 56.723 56.287 -0.003 0.000 0.958 13 K CB 0.173 32.667 32.500 -0.011 0.000 0.984 13 K HN 0.234 8.493 8.250 0.015 0.000 0.473 14 I N 6.413 126.873 120.570 -0.183 0.000 2.834 14 I HA 0.054 4.132 4.170 -0.154 0.000 0.239 14 I C 1.305 177.181 176.117 -0.402 0.000 1.073 14 I CA -0.685 60.426 61.300 -0.316 0.000 1.459 14 I CB 0.413 38.111 38.000 -0.502 0.000 1.288 14 I HN 0.976 8.953 8.210 -0.196 0.116 0.455 15 G N 0.130 108.537 108.800 -0.655 0.000 2.716 15 G HA2 -0.209 3.558 3.960 -0.320 0.000 0.251 15 G HA3 -0.209 3.512 3.960 -0.397 0.000 0.251 15 G C -2.019 172.772 174.900 -0.182 0.000 1.224 15 G CA 0.447 45.312 45.100 -0.391 0.000 0.891 15 G HN -0.707 7.035 8.290 -1.028 -0.069 0.561 16 D N -1.397 118.940 120.400 -0.105 0.000 2.711 16 D HA -0.052 4.559 4.640 -0.049 0.000 0.204 16 D C 0.173 176.454 176.300 -0.032 0.000 1.257 16 D CA 0.213 54.178 54.000 -0.058 0.000 0.808 16 D CB 1.064 41.832 40.800 -0.053 0.000 1.780 16 D HN -0.365 7.948 8.370 -0.096 0.000 0.537 17 G N 3.517 112.306 108.800 -0.018 0.000 2.905 17 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.196 17 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.196 17 G C -0.637 174.264 174.900 0.001 0.000 1.044 17 G CA 0.899 45.994 45.100 -0.007 0.000 0.778 17 G HN 0.394 8.674 8.290 -0.016 0.000 0.474 18 M N -1.203 118.400 119.600 0.005 0.000 1.598 18 M HA 0.213 4.701 4.480 0.013 0.000 0.170 18 M C -1.259 175.055 176.300 0.024 0.000 1.428 18 M CA 0.492 55.801 55.300 0.015 0.000 0.761 18 M CB 1.775 34.386 32.600 0.018 0.000 1.611 18 M HN -0.416 7.873 8.290 -0.001 0.000 0.618 19 N N 1.457 120.176 118.700 0.032 0.000 2.696 19 N HA 0.254 5.027 4.740 0.055 0.000 0.246 19 N C -1.830 173.712 175.510 0.055 0.000 1.057 19 N CA -0.276 52.807 53.050 0.055 0.000 0.867 19 N CB 0.607 39.139 38.487 0.074 0.000 1.141 19 N HN 0.041 8.438 8.380 0.029 0.000 0.517 20 A N 3.758 126.595 122.820 0.028 0.000 2.304 20 A HA 0.189 4.431 4.320 -0.130 0.000 0.301 20 A C -1.882 175.733 177.584 0.052 0.000 1.132 20 A CA -0.282 51.728 52.037 -0.046 0.000 0.819 20 A CB 1.352 20.306 19.000 -0.076 0.000 1.094 20 A HN 0.121 8.291 8.150 0.033 0.000 0.492 21 Y N -3.233 117.112 120.300 0.075 0.000 2.562 21 Y HA 0.214 4.875 4.550 0.184 0.000 0.343 21 Y C -2.099 173.879 175.900 0.129 0.000 1.025 21 Y CA -3.496 54.669 58.100 0.109 0.000 1.082 21 Y CB 1.176 39.638 38.460 0.005 0.000 1.264 21 Y HN -0.198 7.793 8.280 -0.611 -0.077 0.478 22 V N 0.591 120.816 119.914 0.518 0.000 2.617 22 V HA 0.672 5.125 4.120 0.260 -0.177 0.298 22 V C -0.450 175.948 176.094 0.507 0.000 1.048 22 V CA -0.673 61.877 62.300 0.418 0.000 0.964 22 V CB 2.628 34.672 31.823 0.369 0.000 1.004 22 V HN 0.198 8.772 8.190 0.639 0.000 0.466 23 A N 4.998 128.049 122.820 0.385 0.000 2.326 23 A HA 0.422 5.121 4.320 0.430 -0.122 0.303 23 A C -2.282 175.572 177.584 0.450 0.000 1.164 23 A CA -2.036 50.244 52.037 0.404 0.000 0.929 23 A CB 3.065 22.236 19.000 0.285 0.000 1.363 23 A HN -0.046 8.263 8.150 0.265 0.000 0.498 24 Y N -3.881 116.539 120.300 0.200 0.000 2.327 24 Y HA 0.079 4.754 4.550 0.208 0.000 0.325 24 Y C -0.918 175.095 175.900 0.187 0.000 0.999 24 Y CA -0.721 57.515 58.100 0.226 0.000 1.195 24 Y CB 2.830 41.499 38.460 0.349 0.000 1.132 24 Y HN -0.533 8.093 8.280 0.435 -0.086 0.455 25 K N 6.222 126.738 120.400 0.193 0.000 2.171 25 K HA 0.067 4.604 4.320 0.169 -0.115 0.274 25 K C -1.379 175.333 176.600 0.186 0.000 1.110 25 K CA -1.011 55.372 56.287 0.160 0.000 0.952 25 K CB -1.073 31.481 32.500 0.090 0.000 1.309 25 K HN 0.740 9.041 8.250 0.085 0.000 0.414 26 V N 8.780 128.834 119.914 0.233 0.000 2.284 26 V HA 0.180 4.428 4.120 0.215 0.000 0.260 26 V C -0.766 175.431 176.094 0.172 0.000 1.084 26 V CA -1.578 60.861 62.300 0.231 0.000 0.894 26 V CB -0.990 31.016 31.823 0.305 0.000 1.119 26 V HN -0.101 8.233 8.190 0.239 0.000 0.484 27 T N 12.220 126.848 114.554 0.123 0.000 3.945 27 T HA 0.098 4.717 4.350 0.118 -0.199 0.306 27 T C -0.304 174.416 174.700 0.032 0.000 1.475 27 T CA -0.019 62.133 62.100 0.087 0.000 1.177 27 T CB -0.605 68.305 68.868 0.069 0.000 1.272 27 T HN 0.042 8.350 8.240 0.114 0.000 0.930 28 T N 6.767 121.322 114.554 0.001 0.000 2.913 28 T HA -0.039 4.304 4.350 -0.012 0.000 0.297 28 T C -1.900 172.697 174.700 -0.172 0.000 1.029 28 T CA 0.460 62.526 62.100 -0.058 0.000 1.104 28 T CB 0.918 69.763 68.868 -0.039 0.000 0.964 28 T HN -0.257 7.964 8.240 0.039 0.042 0.532 29 Q N 2.573 122.306 119.800 -0.112 0.000 2.269 29 Q HA 0.318 4.522 4.340 -0.226 0.000 0.263 29 Q C -1.807 174.152 176.000 -0.068 0.000 0.983 29 Q CA -1.684 54.043 55.803 -0.128 0.000 0.777 29 Q CB 3.133 31.827 28.738 -0.074 0.000 1.273 29 Q HN 0.014 8.253 8.270 -0.052 0.000 0.440 30 T N 4.660 119.165 114.554 -0.081 0.000 3.078 30 T HA 0.510 5.098 4.350 -0.002 -0.239 0.328 30 T C 0.508 175.193 174.700 -0.025 0.000 0.987 30 T CA -2.038 60.052 62.100 -0.016 0.000 1.049 30 T CB 0.844 69.744 68.868 0.053 0.000 1.011 30 T HN 0.331 8.483 8.240 -0.148 0.000 0.463 31 S N 8.146 123.830 115.700 -0.027 0.000 2.474 31 S HA -0.025 4.430 4.470 -0.025 0.000 0.235 31 S C 0.266 174.855 174.600 -0.018 0.000 0.997 31 S CA 1.665 59.851 58.200 -0.024 0.000 0.949 31 S CB 0.154 63.340 63.200 -0.024 0.000 0.766 31 S HN 0.317 8.611 8.310 -0.026 0.000 0.517 32 L N 1.099 122.307 121.223 -0.025 0.000 2.517 32 L HA -0.083 4.227 4.340 -0.051 0.000 0.294 32 L C -0.530 176.341 176.870 0.003 0.000 1.264 32 L CA -0.183 54.635 54.840 -0.037 0.000 0.839 32 L CB -0.542 41.464 42.059 -0.088 0.000 1.098 32 L HN -0.843 7.316 8.230 -0.027 0.054 0.525 33 P HA 0.145 4.588 4.420 0.039 0.000 0.226 33 P C -1.794 175.548 177.300 0.071 0.000 1.758 33 P CA 0.431 63.550 63.100 0.031 0.000 0.896 33 P CB -1.376 30.332 31.700 0.012 0.000 1.784 34 L N -2.867 118.425 121.223 0.114 0.000 2.590 34 L HA 0.081 4.505 4.340 0.140 0.000 0.181 34 L C 0.134 177.221 176.870 0.361 0.000 1.134 34 L CA 0.701 55.648 54.840 0.179 0.000 0.850 34 L CB 0.974 43.144 42.059 0.186 0.000 1.172 34 L HN -0.220 7.970 8.230 0.101 0.100 0.498 35 F N -4.031 115.954 119.950 0.058 0.000 3.397 35 F HA 0.107 4.674 4.527 0.066 0.000 0.327 35 F C -0.279 175.557 175.800 0.059 0.000 1.143 35 F CA -0.479 57.561 58.000 0.067 0.000 0.864 35 F CB 1.243 40.290 39.000 0.079 0.000 1.530 35 F HN -0.789 7.673 8.300 0.269 0.000 0.498 36 R N -2.390 118.080 120.500 -0.049 0.000 1.207 36 R HA -0.391 4.077 4.340 0.212 0.000 0.017 36 R C -0.359 175.942 176.300 0.002 0.000 0.961 36 R CA 1.529 57.608 56.100 -0.035 0.000 1.977 36 R CB -1.270 28.881 30.300 -0.248 0.000 0.138 36 R HN 0.658 8.696 8.270 -0.388 0.000 0.729 37 S N 2.935 118.608 115.700 -0.045 0.000 3.066 37 S HA -0.296 4.163 4.470 -0.018 0.000 0.845 37 S C 0.322 174.930 174.600 0.013 0.000 0.957 37 S CA 1.327 59.519 58.200 -0.015 0.000 1.344 37 S CB -0.274 62.916 63.200 -0.017 0.000 0.987 37 S HN 0.128 8.368 8.310 -0.046 0.043 0.359 38 K N -2.180 118.215 120.400 -0.008 0.000 3.472 38 K HA -0.527 3.793 4.320 0.000 0.000 0.315 38 K C -1.332 175.263 176.600 -0.010 0.000 1.320 38 K CA 1.176 57.470 56.287 0.012 0.000 0.962 38 K CB -1.674 30.857 32.500 0.052 0.000 1.251 38 K HN 0.257 8.496 8.250 -0.019 0.000 0.443 39 Q N -5.830 113.883 119.800 -0.145 0.000 0.429 39 Q HA -0.441 3.501 4.340 -0.662 0.000 0.335 39 Q C -0.987 174.866 176.000 -0.244 0.000 1.091 39 Q CA 1.355 56.944 55.803 -0.356 0.000 0.215 39 Q CB -0.191 28.437 28.738 -0.182 0.000 5.634 39 Q HN -0.569 7.535 8.270 -0.153 0.074 0.310 40 F N -6.968 112.991 119.950 0.016 0.000 3.749 40 F HA 0.140 4.675 4.527 0.013 0.000 0.319 40 F C -2.875 172.942 175.800 0.029 0.000 0.973 40 F CA -1.187 56.821 58.000 0.014 0.000 0.800 40 F CB 0.919 39.918 39.000 -0.000 0.000 1.713 40 F HN 0.087 8.112 8.300 -0.459 0.000 0.447 41 A N -0.931 122.165 122.820 0.460 0.000 2.371 41 A HA 0.641 5.343 4.320 0.274 -0.217 0.311 41 A C -1.912 175.830 177.584 0.262 0.000 1.068 41 A CA -1.358 50.857 52.037 0.297 0.000 0.744 41 A CB 2.599 21.701 19.000 0.170 0.000 1.239 41 A HN 0.033 8.438 8.150 0.425 0.000 0.435 42 V N 1.554 121.608 119.914 0.233 0.000 2.715 42 V HA 0.301 4.466 4.120 0.075 0.000 0.310 42 V C -2.062 174.108 176.094 0.128 0.000 1.054 42 V CA -1.971 60.413 62.300 0.140 0.000 0.928 42 V CB 3.255 35.160 31.823 0.138 0.000 1.007 42 V HN 0.053 8.389 8.190 0.243 0.000 0.437 43 K N 7.963 128.416 120.400 0.088 0.000 2.307 43 K HA 0.483 5.101 4.320 0.171 -0.195 0.263 43 K C -1.277 175.377 176.600 0.091 0.000 0.973 43 K CA -1.881 54.478 56.287 0.120 0.000 0.846 43 K CB 0.783 33.347 32.500 0.107 0.000 1.100 43 K HN 0.451 8.730 8.250 0.048 0.000 0.438 44 R N 2.339 122.921 120.500 0.136 0.000 2.739 44 R HA 0.376 4.711 4.340 -0.008 0.000 0.271 44 R C -2.260 174.095 176.300 0.091 0.000 1.010 44 R CA -2.291 53.834 56.100 0.042 0.000 0.897 44 R CB 3.140 33.403 30.300 -0.063 0.000 1.236 44 R HN -0.465 8.022 8.270 0.236 -0.075 0.466 45 R N -2.406 118.032 120.500 -0.103 0.000 2.577 45 R HA 0.372 4.891 4.340 -0.018 -0.190 0.269 45 R C 1.380 177.528 176.300 -0.254 0.000 1.084 45 R CA -0.924 55.032 56.100 -0.240 0.000 1.163 45 R CB 0.729 30.648 30.300 -0.634 0.000 1.100 45 R HN 0.215 8.378 8.270 -0.179 0.000 0.547 46 F N -0.149 119.793 119.950 -0.013 0.000 2.186 46 F HA -0.201 3.992 4.527 -0.556 0.000 0.299 46 F C 1.375 177.157 175.800 -0.031 0.000 1.090 46 F CA 2.986 60.886 58.000 -0.167 0.000 1.307 46 F CB -1.234 37.804 39.000 0.064 0.000 1.019 46 F HN 0.216 8.102 8.300 -0.690 0.000 0.489 47 S N -0.941 114.694 115.700 -0.108 0.000 2.402 47 S HA -0.386 4.240 4.470 0.261 0.000 0.233 47 S C 1.617 176.253 174.600 0.061 0.000 1.030 47 S CA 3.283 61.515 58.200 0.053 0.000 1.003 47 S CB -0.489 62.642 63.200 -0.115 0.000 0.813 47 S HN 0.189 7.918 8.310 -0.968 0.000 0.477 48 D N 0.059 120.476 120.400 0.028 0.000 2.144 48 D HA -0.091 4.672 4.640 0.204 0.000 0.207 48 D C 2.513 179.024 176.300 0.353 0.000 0.970 48 D CA 2.680 56.793 54.000 0.187 0.000 0.853 48 D CB 0.136 40.987 40.800 0.085 0.000 1.007 48 D HN -0.822 7.362 8.370 -0.089 0.132 0.469 49 F N 2.242 122.255 119.950 0.105 0.000 2.202 49 F HA -0.281 4.221 4.527 -0.042 0.000 0.301 49 F C 2.005 177.720 175.800 -0.141 0.000 1.082 49 F CA 1.563 59.537 58.000 -0.044 0.000 1.313 49 F CB 0.016 38.922 39.000 -0.157 0.000 1.024 49 F HN -0.633 7.789 8.300 0.203 0.000 0.495 50 L N -0.775 120.550 121.223 0.170 0.000 2.127 50 L HA -0.340 4.066 4.340 0.111 0.000 0.211 50 L C 1.816 178.713 176.870 0.044 0.000 1.089 50 L CA 2.834 57.744 54.840 0.116 0.000 0.757 50 L CB -1.316 40.829 42.059 0.144 0.000 0.899 50 L HN 0.794 9.011 8.230 0.188 0.126 0.434 51 G N -2.260 106.522 108.800 -0.030 0.000 2.517 51 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.222 51 G HA3 -0.372 3.543 3.960 -0.074 0.000 0.222 51 G C 1.679 176.466 174.900 -0.188 0.000 1.109 51 G CA 2.141 47.188 45.100 -0.088 0.000 0.746 51 G HN -0.231 7.941 8.290 0.020 0.130 0.576 52 L N 1.240 122.294 121.223 -0.283 0.000 2.071 52 L HA -0.178 4.071 4.340 -0.152 0.000 0.201 52 L C 1.142 177.960 176.870 -0.086 0.000 1.076 52 L CA 2.552 57.307 54.840 -0.143 0.000 0.755 52 L CB -0.130 41.942 42.059 0.022 0.000 0.915 52 L HN -0.268 7.623 8.230 -0.311 0.153 0.445 53 Y N 0.174 120.299 120.300 -0.292 0.000 2.193 53 Y HA -0.514 3.549 4.550 -0.811 0.000 0.285 53 Y C 2.034 177.766 175.900 -0.279 0.000 1.166 53 Y CA 3.330 61.104 58.100 -0.543 0.000 1.181 53 Y CB -0.107 37.984 38.460 -0.615 0.000 0.976 53 Y HN -0.672 7.632 8.280 0.040 0.000 0.520 54 E N -1.866 118.239 120.200 -0.158 0.000 2.033 54 E HA -0.389 3.795 4.350 -0.276 0.000 0.189 54 E C 2.169 178.669 176.600 -0.166 0.000 0.979 54 E CA 2.851 59.150 56.400 -0.168 0.000 0.802 54 E CB 0.125 29.811 29.700 -0.024 0.000 0.763 54 E HN 0.525 8.748 8.360 -0.020 0.125 0.449 55 K N 0.275 120.610 120.400 -0.109 0.000 2.097 55 K HA -0.323 3.960 4.320 -0.062 0.000 0.206 55 K C 2.647 179.192 176.600 -0.091 0.000 1.049 55 K CA 2.953 59.193 56.287 -0.078 0.000 0.933 55 K CB -0.160 32.313 32.500 -0.046 0.000 0.717 55 K HN -0.578 7.506 8.250 -0.093 0.110 0.442 56 L N -2.902 118.249 121.223 -0.120 0.000 2.021 56 L HA -0.299 4.021 4.340 -0.034 0.000 0.215 56 L C 2.475 179.286 176.870 -0.098 0.000 1.074 56 L CA 3.416 58.199 54.840 -0.094 0.000 0.760 56 L CB -1.165 40.816 42.059 -0.130 0.000 0.889 56 L HN 0.698 8.711 8.230 -0.144 0.131 0.433 57 S N -1.634 113.961 115.700 -0.174 0.000 2.414 57 S HA -0.155 4.258 4.470 -0.095 0.000 0.227 57 S C 1.890 176.449 174.600 -0.068 0.000 1.022 57 S CA 2.514 60.633 58.200 -0.134 0.000 0.958 57 S CB -0.068 63.007 63.200 -0.209 0.000 0.797 57 S HN -0.563 7.590 8.310 -0.255 0.004 0.493 58 E N 2.230 122.386 120.200 -0.075 0.000 2.219 58 E HA -0.368 3.964 4.350 -0.030 0.000 0.198 58 E C 1.918 178.498 176.600 -0.032 0.000 0.998 58 E CA 2.239 58.613 56.400 -0.042 0.000 0.818 58 E CB -0.406 29.268 29.700 -0.043 0.000 0.741 58 E HN -0.648 7.548 8.360 -0.103 0.102 0.477 59 K N -3.190 117.178 120.400 -0.053 0.000 2.286 59 K HA -0.242 3.992 4.320 -0.144 0.000 0.203 59 K C 0.743 177.240 176.600 -0.172 0.000 1.045 59 K CA 1.555 57.768 56.287 -0.123 0.000 0.935 59 K CB 0.372 32.806 32.500 -0.109 0.000 0.737 59 K HN -0.676 7.500 8.250 -0.052 0.042 0.460 60 H N -5.508 113.556 119.070 -0.010 0.000 2.849 60 H HA 0.074 4.625 4.556 -0.008 0.000 0.271 60 H C -2.029 173.288 175.328 -0.019 0.000 1.461 60 H CA -0.719 55.325 56.048 -0.008 0.000 1.146 60 H CB 2.208 31.974 29.762 0.006 0.000 1.834 60 H HN -0.170 7.993 8.280 0.062 0.154 0.555 61 S N -2.829 112.934 115.700 0.104 0.000 2.613 61 S HA 0.019 4.500 4.470 0.018 0.000 0.235 61 S C 0.169 174.761 174.600 -0.013 0.000 1.073 61 S CA 1.222 59.432 58.200 0.017 0.000 0.899 61 S CB 1.820 65.016 63.200 -0.007 0.000 0.818 61 S HN 0.290 8.630 8.310 0.051 0.000 0.484 62 Q N -0.129 119.644 119.800 -0.045 0.000 2.474 62 Q HA 0.010 4.330 4.340 -0.032 0.000 0.191 62 Q C -1.704 174.278 176.000 -0.031 0.000 0.700 62 Q CA 0.438 56.212 55.803 -0.048 0.000 0.849 62 Q CB 1.137 29.834 28.738 -0.068 0.000 1.232 62 Q HN -0.027 8.187 8.270 -0.092 0.000 0.563 63 N N -1.030 117.616 118.700 -0.090 0.000 2.513 63 N HA -0.028 4.726 4.740 0.025 0.000 0.274 63 N C -0.404 175.198 175.510 0.153 0.000 1.189 63 N CA 0.772 53.810 53.050 -0.021 0.000 0.975 63 N CB 0.838 39.275 38.487 -0.084 0.000 1.157 63 N HN -0.180 8.087 8.380 -0.189 0.000 0.465 64 G N 2.102 111.034 108.800 0.221 0.000 2.520 64 G HA2 -0.282 3.801 3.960 0.205 0.000 0.264 64 G HA3 -0.282 3.946 3.960 0.447 0.000 0.264 64 G C -1.000 174.084 174.900 0.308 0.000 1.140 64 G CA -0.083 45.192 45.100 0.291 0.000 1.012 64 G HN 0.400 8.786 8.290 0.159 0.000 0.511 65 F N -2.780 117.191 119.950 0.034 0.000 2.267 65 F HA -0.429 4.095 4.527 -0.004 0.000 0.352 65 F C -1.055 174.742 175.800 -0.005 0.000 1.111 65 F CA -0.559 57.443 58.000 0.003 0.000 1.207 65 F CB -0.438 38.555 39.000 -0.010 0.000 1.743 65 F HN -0.280 8.249 8.300 0.383 0.000 0.776 66 I N 2.227 122.791 120.570 -0.010 0.000 3.837 66 I HA 0.104 4.267 4.170 -0.013 0.000 0.332 66 I C -1.897 174.135 176.117 -0.142 0.000 1.484 66 I CA -0.835 60.435 61.300 -0.049 0.000 1.223 66 I CB -0.227 37.754 38.000 -0.031 0.000 1.257 66 I HN 0.251 8.440 8.210 -0.035 0.000 0.421 67 V N 0.563 120.333 119.914 -0.239 0.000 2.385 67 V HA 0.394 4.396 4.120 -0.197 0.000 0.277 67 V C -2.423 173.523 176.094 -0.247 0.000 1.012 67 V CA -4.269 57.873 62.300 -0.264 0.000 0.832 67 V CB 1.190 32.805 31.823 -0.347 0.000 1.028 67 V HN -0.545 7.383 8.190 -0.273 0.098 0.436 68 P HA 0.130 4.336 4.420 -0.358 0.000 0.215 68 P C -1.795 175.398 177.300 -0.178 0.000 1.153 68 P CA 0.874 63.739 63.100 -0.392 0.000 0.853 68 P CB -1.250 29.913 31.700 -0.895 0.000 0.788 69 P HA -0.059 4.469 4.420 0.181 0.000 0.282 69 P C -1.674 175.677 177.300 0.086 0.000 1.273 69 P CA -0.790 62.363 63.100 0.088 0.000 0.809 69 P CB -1.346 30.379 31.700 0.041 0.000 1.246 70 P HA -0.085 4.437 4.420 0.170 0.000 0.272 70 P C -1.477 175.857 177.300 0.056 0.000 1.239 70 P CA -0.620 62.543 63.100 0.106 0.000 0.807 70 P CB -0.956 30.781 31.700 0.061 0.000 0.951 71 P HA -0.249 4.374 4.420 0.338 0.000 0.218 71 P C -0.983 176.299 177.300 -0.030 0.000 1.152 71 P CA 1.899 65.094 63.100 0.158 0.000 0.857 71 P CB 0.683 32.484 31.700 0.169 0.000 0.787 72 E N -7.174 113.001 120.200 -0.041 0.000 2.450 72 E HA 0.148 4.384 4.350 -0.191 0.000 0.272 72 E C -1.966 174.589 176.600 -0.075 0.000 0.967 72 E CA -2.223 54.122 56.400 -0.091 0.000 0.818 72 E CB 1.422 31.106 29.700 -0.026 0.000 1.401 72 E HN -0.400 7.943 8.360 0.002 0.018 0.450 73 K N 0.297 120.653 120.400 -0.072 0.000 2.315 73 K HA -0.115 4.170 4.320 -0.058 0.000 0.281 73 K C -0.732 175.850 176.600 -0.029 0.000 1.086 73 K CA 1.105 57.360 56.287 -0.052 0.000 1.042 73 K CB -0.601 31.870 32.500 -0.048 0.000 0.949 73 K HN 0.343 8.546 8.250 -0.077 0.000 0.450 74 S N 5.321 121.007 115.700 -0.022 0.000 2.484 74 S HA 0.205 4.668 4.470 -0.012 0.000 0.242 74 S C 0.076 174.666 174.600 -0.017 0.000 1.158 74 S CA -0.843 57.349 58.200 -0.014 0.000 1.162 74 S CB 0.041 63.238 63.200 -0.005 0.000 0.850 74 S HN 0.345 8.641 8.310 -0.024 0.000 0.477 75 L N 0.524 121.735 121.223 -0.019 0.000 3.461 75 L HA -0.534 3.795 4.340 -0.017 0.000 0.094 75 L C 1.441 178.299 176.870 -0.021 0.000 4.424 75 L CA 2.830 57.659 54.840 -0.019 0.000 0.523 75 L CB -1.321 40.725 42.059 -0.020 0.000 3.542 75 L HN 0.120 8.266 8.230 -0.020 0.072 0.792 76 I N 0.597 121.150 120.570 -0.028 0.000 2.194 76 I HA -0.400 3.741 4.170 -0.048 0.000 0.246 76 I C 0.760 176.866 176.117 -0.017 0.000 1.093 76 I CA 2.878 64.156 61.300 -0.037 0.000 1.355 76 I CB -0.310 37.661 38.000 -0.049 0.000 1.046 76 I HN 0.265 8.396 8.210 -0.028 0.062 0.413 77 G N -0.400 108.396 108.800 -0.007 0.000 2.866 77 G HA2 -0.278 3.701 3.960 0.032 0.000 0.207 77 G HA3 -0.278 3.677 3.960 -0.007 0.000 0.207 77 G C -0.572 174.330 174.900 0.003 0.000 1.402 77 G CA 1.054 46.158 45.100 0.006 0.000 0.830 77 G HN 0.007 8.281 8.290 -0.011 0.010 0.644 78 M N 0.099 119.690 119.600 -0.014 0.000 2.243 78 M HA 0.207 4.686 4.480 -0.002 0.000 0.324 78 M C -0.939 175.353 176.300 -0.014 0.000 1.031 78 M CA 0.090 55.382 55.300 -0.014 0.000 0.949 78 M CB 1.678 34.261 32.600 -0.029 0.000 1.615 78 M HN -0.265 8.009 8.290 -0.026 0.000 0.430 79 T N 3.754 118.304 114.554 -0.007 0.000 3.824 79 T HA 0.038 4.382 4.350 -0.010 0.000 0.274 79 T C -0.538 174.162 174.700 -0.001 0.000 0.906 79 T CA 1.102 63.199 62.100 -0.006 0.000 1.170 79 T CB 0.916 69.781 68.868 -0.006 0.000 1.047 79 T HN 0.348 8.587 8.240 -0.001 0.000 0.421 80 K N 1.771 122.175 120.400 0.006 0.000 3.199 80 K HA 0.325 4.649 4.320 0.006 0.000 0.181 80 K C 0.675 177.286 176.600 0.019 0.000 1.067 80 K CA 0.082 56.375 56.287 0.010 0.000 1.021 80 K CB 1.004 33.510 32.500 0.010 0.000 0.688 80 K HN -0.009 8.246 8.250 0.009 0.000 0.415 81 V N -0.727 119.200 119.914 0.022 0.000 2.287 81 V HA -0.325 3.825 4.120 0.050 0.000 0.248 81 V C 0.809 176.918 176.094 0.026 0.000 1.053 81 V CA 2.212 64.533 62.300 0.035 0.000 1.027 81 V CB -0.021 31.825 31.823 0.037 0.000 0.646 81 V HN -0.272 7.928 8.190 0.017 0.000 0.447 82 K N -5.128 115.281 120.400 0.015 0.000 10.392 82 K HA -0.412 3.910 4.320 0.005 0.000 0.519 82 K C -0.029 176.575 176.600 0.007 0.000 0.376 82 K CA 1.955 58.247 56.287 0.008 0.000 1.951 82 K CB -1.622 30.881 32.500 0.006 0.000 0.744 82 K HN -0.040 8.218 8.250 0.013 0.000 1.160 83 V N -1.407 118.511 119.914 0.007 0.000 3.843 83 V HA -0.070 4.049 4.120 -0.003 0.000 0.289 83 V C 0.509 176.609 176.094 0.010 0.000 1.065 83 V CA 0.801 63.101 62.300 0.001 0.000 1.079 83 V CB 0.245 32.062 31.823 -0.010 0.000 1.192 83 V HN -0.229 7.917 8.190 0.009 0.050 0.464 84 G N -0.027 108.777 108.800 0.007 0.000 2.472 84 G HA2 0.020 3.995 3.960 0.025 0.000 0.199 84 G HA3 0.020 3.988 3.960 0.014 0.000 0.199 84 G C 0.019 174.932 174.900 0.022 0.000 1.547 84 G CA 0.218 45.328 45.100 0.018 0.000 0.701 84 G HN 0.287 8.577 8.290 -0.001 0.000 0.623 85 K N 1.337 121.744 120.400 0.011 0.000 2.284 85 K HA -0.028 4.306 4.320 0.023 0.000 0.243 85 K C 0.151 176.743 176.600 -0.014 0.000 1.075 85 K CA -0.496 55.795 56.287 0.008 0.000 0.868 85 K CB 0.631 33.134 32.500 0.005 0.000 1.157 85 K HN -0.254 8.000 8.250 0.006 0.000 0.512 86 E N 0.296 120.475 120.200 -0.034 0.000 2.390 86 E HA -0.052 4.263 4.350 -0.058 0.000 0.261 86 E C -0.272 176.272 176.600 -0.094 0.000 1.076 86 E CA 0.920 57.278 56.400 -0.071 0.000 0.905 86 E CB 0.430 30.065 29.700 -0.109 0.000 0.984 86 E HN 0.110 8.455 8.360 -0.025 0.000 0.427 87 D N 2.346 122.653 120.400 -0.155 0.000 2.259 87 D HA 0.059 4.618 4.640 -0.136 0.000 0.301 87 D C -1.175 174.951 176.300 -0.289 0.000 1.149 87 D CA -0.002 53.883 54.000 -0.191 0.000 1.012 87 D CB 1.079 41.767 40.800 -0.187 0.000 1.797 87 D HN 0.176 8.440 8.370 -0.177 0.000 0.513 88 S N -1.296 114.091 115.700 -0.521 0.000 3.098 88 S HA -0.165 3.555 4.470 -1.251 0.000 0.854 88 S C -0.906 173.360 174.600 -0.556 0.000 1.004 88 S CA 0.779 58.576 58.200 -0.672 0.000 1.292 88 S CB 0.326 63.359 63.200 -0.278 0.000 0.932 88 S HN -0.259 7.702 8.310 -0.582 0.000 0.283 89 S N 3.127 118.415 115.700 -0.688 0.000 2.499 89 S HA 0.142 4.467 4.470 -0.243 0.000 0.225 89 S C 0.026 174.558 174.600 -0.114 0.000 1.050 89 S CA 0.949 58.969 58.200 -0.301 0.000 0.928 89 S CB 0.422 63.493 63.200 -0.215 0.000 0.803 89 S HN 0.258 7.848 8.310 -1.199 0.000 0.506 90 S N -2.077 113.602 115.700 -0.035 0.000 2.656 90 S HA 0.218 4.690 4.470 0.004 0.000 0.273 90 S C -0.956 173.691 174.600 0.078 0.000 1.168 90 S CA -1.073 57.150 58.200 0.039 0.000 0.817 90 S CB 2.139 65.384 63.200 0.075 0.000 1.146 90 S HN -0.732 7.551 8.310 -0.044 0.000 0.475 91 A N 0.024 122.878 122.820 0.056 0.000 1.877 91 A HA -0.182 4.168 4.320 0.049 0.000 0.216 91 A C 2.406 180.034 177.584 0.074 0.000 1.186 91 A CA 2.544 54.613 52.037 0.054 0.000 0.620 91 A CB -0.552 18.468 19.000 0.032 0.000 0.822 91 A HN 0.495 8.669 8.150 0.040 0.000 0.443 92 E N -0.665 119.577 120.200 0.071 0.000 2.204 92 E HA -0.243 4.122 4.350 0.026 0.000 0.195 92 E C 2.342 178.982 176.600 0.067 0.000 0.990 92 E CA 2.069 58.499 56.400 0.049 0.000 0.821 92 E CB -0.399 29.320 29.700 0.031 0.000 0.750 92 E HN -0.057 8.342 8.360 0.064 0.000 0.477 93 F N 1.415 121.348 119.950 -0.028 0.000 2.161 93 F HA -0.329 4.179 4.527 -0.032 0.000 0.300 93 F C 1.052 176.826 175.800 -0.044 0.000 1.089 93 F CA 2.996 60.976 58.000 -0.034 0.000 1.282 93 F CB 0.064 39.044 39.000 -0.034 0.000 1.010 93 F HN -0.690 7.624 8.300 0.246 0.133 0.485 94 L N -2.703 118.663 121.223 0.239 0.000 2.127 94 L HA -0.473 3.984 4.340 0.196 0.000 0.211 94 L C 1.007 177.879 176.870 0.002 0.000 1.089 94 L CA 2.388 57.306 54.840 0.128 0.000 0.757 94 L CB -0.103 42.002 42.059 0.077 0.000 0.899 94 L HN -0.548 7.703 8.230 0.223 0.113 0.434 95 E N -2.538 117.641 120.200 -0.034 0.000 2.158 95 E HA -0.279 4.017 4.350 -0.090 0.000 0.191 95 E C 2.250 178.777 176.600 -0.122 0.000 0.982 95 E CA 2.843 59.196 56.400 -0.079 0.000 0.823 95 E CB -0.124 29.540 29.700 -0.059 0.000 0.766 95 E HN -0.524 7.685 8.360 -0.005 0.148 0.468 96 K N -0.599 119.684 120.400 -0.194 0.000 2.063 96 K HA -0.336 3.865 4.320 -0.197 0.000 0.208 96 K C 2.562 179.022 176.600 -0.233 0.000 1.048 96 K CA 3.016 59.139 56.287 -0.272 0.000 0.928 96 K CB -0.626 31.569 32.500 -0.508 0.000 0.713 96 K HN -0.829 7.199 8.250 -0.198 0.103 0.442 97 R N -2.213 118.159 120.500 -0.214 0.000 2.115 97 R HA -0.231 4.017 4.340 -0.153 0.000 0.230 97 R C 2.187 178.461 176.300 -0.045 0.000 1.111 97 R CA 2.832 58.859 56.100 -0.122 0.000 0.976 97 R CB -0.180 30.091 30.300 -0.048 0.000 0.870 97 R HN -0.707 7.419 8.270 -0.224 0.010 0.445 98 R N -1.809 118.657 120.500 -0.056 0.000 2.070 98 R HA -0.263 4.112 4.340 0.058 0.000 0.233 98 R C 1.994 178.278 176.300 -0.027 0.000 1.137 98 R CA 2.324 58.395 56.100 -0.049 0.000 0.945 98 R CB -0.959 29.238 30.300 -0.172 0.000 0.845 98 R HN -0.863 7.224 8.270 -0.090 0.129 0.430 99 A N -0.957 121.830 122.820 -0.054 0.000 1.859 99 A HA -0.268 4.033 4.320 -0.032 0.000 0.217 99 A C 2.037 179.606 177.584 -0.026 0.000 1.198 99 A CA 3.006 55.018 52.037 -0.042 0.000 0.629 99 A CB -0.707 18.259 19.000 -0.056 0.000 0.830 99 A HN -0.432 7.671 8.150 -0.077 0.000 0.446 100 A N -2.373 120.429 122.820 -0.031 0.000 1.978 100 A HA -0.268 4.057 4.320 0.008 0.000 0.220 100 A C 1.772 179.394 177.584 0.063 0.000 1.170 100 A CA 2.630 54.669 52.037 0.003 0.000 0.636 100 A CB -0.777 18.210 19.000 -0.022 0.000 0.810 100 A HN -0.654 7.461 8.150 -0.058 0.000 0.448 101 L N -1.896 119.353 121.223 0.043 0.000 2.079 101 L HA -0.364 4.187 4.340 0.352 0.000 0.210 101 L C 1.609 178.344 176.870 -0.224 0.000 1.081 101 L CA 3.574 58.437 54.840 0.038 0.000 0.752 101 L CB -0.029 42.030 42.059 -0.000 0.000 0.896 101 L HN -0.355 7.752 8.230 0.015 0.133 0.433 102 E N -1.348 118.780 120.200 -0.120 0.000 2.107 102 E HA -0.430 3.809 4.350 -0.185 0.000 0.191 102 E C 2.037 178.570 176.600 -0.111 0.000 0.982 102 E CA 3.263 59.588 56.400 -0.125 0.000 0.809 102 E CB -0.118 29.562 29.700 -0.033 0.000 0.756 102 E HN -0.421 7.800 8.360 -0.048 0.110 0.459 103 R N -1.610 118.868 120.500 -0.037 0.000 2.083 103 R HA -0.305 4.038 4.340 0.006 0.000 0.237 103 R C 2.690 179.014 176.300 0.040 0.000 1.137 103 R CA 3.323 59.430 56.100 0.012 0.000 0.951 103 R CB 0.025 30.349 30.300 0.039 0.000 0.851 103 R HN -0.603 7.568 8.270 -0.019 0.088 0.434 104 Y N -1.190 119.113 120.300 0.005 0.000 2.314 104 Y HA -0.191 4.387 4.550 0.048 0.000 0.293 104 Y C 1.189 177.109 175.900 0.033 0.000 1.129 104 Y CA 1.553 59.671 58.100 0.029 0.000 1.201 104 Y CB -0.345 38.144 38.460 0.049 0.000 0.999 104 Y HN -0.138 8.238 8.280 0.160 0.000 0.541 105 L N 0.264 120.996 121.223 -0.818 0.000 2.046 105 L HA -0.431 3.458 4.340 -0.751 0.000 0.208 105 L C 1.932 178.692 176.870 -0.184 0.000 1.077 105 L CA 3.144 57.609 54.840 -0.626 0.000 0.747 105 L CB -0.765 41.003 42.059 -0.485 0.000 0.896 105 L HN -0.124 7.545 8.230 -0.768 0.101 0.432 106 Q N -1.926 117.812 119.800 -0.104 0.000 2.096 106 Q HA -0.478 3.858 4.340 -0.007 0.000 0.204 106 Q C 2.486 178.496 176.000 0.018 0.000 0.982 106 Q CA 3.862 59.656 55.803 -0.015 0.000 0.850 106 Q CB -0.411 28.332 28.738 0.010 0.000 0.901 106 Q HN 0.447 8.531 8.270 -0.130 0.108 0.422 107 R N -1.150 119.376 120.500 0.043 0.000 2.073 107 R HA -0.224 4.163 4.340 0.078 0.000 0.234 107 R C 2.302 178.638 176.300 0.060 0.000 1.134 107 R CA 2.712 58.861 56.100 0.081 0.000 0.952 107 R CB -0.892 29.501 30.300 0.154 0.000 0.850 107 R HN -0.517 7.767 8.270 0.039 0.009 0.433 108 I N -3.120 117.486 120.570 0.060 0.000 2.179 108 I HA -0.327 3.872 4.170 0.047 0.000 0.242 108 I C 2.123 178.215 176.117 -0.041 0.000 1.088 108 I CA 3.099 64.423 61.300 0.041 0.000 1.357 108 I CB -0.503 37.551 38.000 0.090 0.000 1.051 108 I HN -0.817 7.434 8.210 0.069 0.000 0.409 109 V N -4.190 115.691 119.914 -0.055 0.000 2.515 109 V HA -0.391 3.625 4.120 -0.174 0.000 0.250 109 V C 1.370 177.306 176.094 -0.263 0.000 1.058 109 V CA 3.059 65.279 62.300 -0.134 0.000 1.064 109 V CB -0.114 31.681 31.823 -0.046 0.000 0.675 109 V HN 0.078 8.251 8.190 -0.030 0.000 0.461 110 N N 0.802 119.448 118.700 -0.091 0.000 2.039 110 N HA -0.309 4.484 4.740 0.089 0.000 0.193 110 N C -0.181 175.299 175.510 -0.049 0.000 1.044 110 N CA 2.910 55.969 53.050 0.015 0.000 0.847 110 N CB 1.047 39.609 38.487 0.126 0.000 1.030 110 N HN -0.175 7.963 8.380 -0.028 0.226 0.422 111 H N -0.693 118.281 119.070 -0.160 0.000 2.519 111 H HA 0.346 4.866 4.556 -0.060 0.000 0.316 111 H C -0.930 174.270 175.328 -0.214 0.000 1.065 111 H CA -1.787 54.182 56.048 -0.132 0.000 1.264 111 H CB 2.117 31.836 29.762 -0.072 0.000 1.413 111 H HN -0.272 8.061 8.280 0.088 0.000 0.465 112 P HA -0.115 4.154 4.420 -0.252 0.000 0.220 112 P C 0.731 177.990 177.300 -0.069 0.000 1.148 112 P CA 2.142 65.131 63.100 -0.186 0.000 0.803 112 P CB 0.622 32.261 31.700 -0.101 0.000 0.782 113 T N -1.019 113.525 114.554 -0.017 0.000 2.942 113 T HA -0.166 4.180 4.350 -0.008 0.000 0.265 113 T C 0.878 175.582 174.700 0.006 0.000 1.062 113 T CA 3.119 65.226 62.100 0.011 0.000 1.139 113 T CB -0.993 67.904 68.868 0.047 0.000 0.883 113 T HN 0.000 8.199 8.240 -0.021 0.029 0.468 114 M N -0.329 119.288 119.600 0.028 0.000 2.065 114 M HA -0.287 4.154 4.480 -0.064 0.000 0.259 114 M C 1.661 177.957 176.300 -0.006 0.000 1.071 114 M CA 2.413 57.703 55.300 -0.017 0.000 1.109 114 M CB -0.509 32.084 32.600 -0.011 0.000 1.313 114 M HN -0.308 7.945 8.290 0.092 0.093 0.408 115 L N -5.681 115.543 121.223 0.002 0.000 1.997 115 L HA -0.418 3.947 4.340 0.042 0.000 0.216 115 L C 1.666 178.541 176.870 0.009 0.000 1.074 115 L CA 2.767 57.617 54.840 0.017 0.000 0.763 115 L CB -0.381 41.682 42.059 0.007 0.000 0.890 115 L HN -0.549 7.676 8.230 -0.008 0.000 0.434 116 Q N -5.379 114.417 119.800 -0.007 0.000 2.117 116 Q HA -0.472 3.859 4.340 -0.016 0.000 0.177 116 Q C -0.458 175.541 176.000 -0.002 0.000 2.920 116 Q CA 2.455 58.252 55.803 -0.011 0.000 0.193 116 Q CB -1.212 27.513 28.738 -0.021 0.000 0.212 116 Q HN -0.486 7.775 8.270 -0.014 0.000 0.373 117 D N 0.773 121.180 120.400 0.011 0.000 2.487 117 D HA 0.112 4.760 4.640 0.015 0.000 0.243 117 D C -0.513 175.808 176.300 0.036 0.000 1.154 117 D CA -0.207 53.808 54.000 0.026 0.000 0.876 117 D CB 0.715 41.541 40.800 0.044 0.000 1.161 117 D HN -0.148 8.177 8.370 0.011 0.051 0.478 118 P HA -0.204 4.212 4.420 -0.006 0.000 0.218 118 P C 0.203 177.521 177.300 0.031 0.000 1.146 118 P CA 1.921 65.027 63.100 0.010 0.000 0.813 118 P CB 0.247 31.946 31.700 -0.003 0.000 0.778 119 D N -2.468 117.980 120.400 0.079 0.000 2.137 119 D HA -0.171 4.497 4.640 0.047 0.000 0.202 119 D C 2.362 178.831 176.300 0.283 0.000 0.970 119 D CA 2.652 56.738 54.000 0.144 0.000 0.837 119 D CB -0.877 40.058 40.800 0.226 0.000 0.981 119 D HN -0.575 7.974 8.370 0.079 -0.131 0.475 120 V N 0.608 120.679 119.914 0.261 0.000 2.332 120 V HA -0.413 3.933 4.120 0.377 0.000 0.248 120 V C 2.011 178.209 176.094 0.173 0.000 1.055 120 V CA 2.706 65.154 62.300 0.248 0.000 1.038 120 V CB -0.843 31.055 31.823 0.125 0.000 0.651 120 V HN -0.821 7.400 8.190 0.183 0.079 0.450 121 R N -1.473 119.077 120.500 0.083 0.000 2.127 121 R HA -0.357 3.982 4.340 -0.002 0.000 0.238 121 R C 0.208 176.522 176.300 0.023 0.000 1.134 121 R CA 3.212 59.323 56.100 0.018 0.000 0.975 121 R CB 0.013 30.299 30.300 -0.023 0.000 0.865 121 R HN -0.429 7.884 8.270 0.073 0.000 0.447 122 E N -4.835 115.388 120.200 0.039 0.000 2.548 122 E HA 0.055 4.414 4.350 0.015 0.000 0.206 122 E C -0.565 176.033 176.600 -0.004 0.000 1.005 122 E CA -0.324 56.079 56.400 0.004 0.000 0.951 122 E CB 0.325 29.993 29.700 -0.053 0.000 1.035 122 E HN -0.687 7.559 8.360 0.065 0.154 0.470 123 F N -0.642 119.287 119.950 -0.034 0.000 2.270 123 F HA -0.177 4.277 4.527 -0.122 0.000 0.295 123 F C 1.617 177.316 175.800 -0.169 0.000 1.087 123 F CA 3.079 61.021 58.000 -0.098 0.000 1.365 123 F CB 0.993 39.968 39.000 -0.042 0.000 1.056 123 F HN -0.367 7.867 8.300 0.245 0.213 0.506 124 L N -3.224 118.097 121.223 0.163 0.000 2.263 124 L HA -0.347 4.089 4.340 0.161 0.000 0.216 124 L C 0.632 177.553 176.870 0.084 0.000 1.111 124 L CA 2.828 57.744 54.840 0.127 0.000 0.773 124 L CB -1.886 40.252 42.059 0.131 0.000 0.906 124 L HN -0.772 7.575 8.230 0.195 0.000 0.439 125 E N -9.771 110.475 120.200 0.077 0.000 2.562 125 E HA -0.070 4.395 4.350 0.193 0.000 0.214 125 E C -0.732 175.880 176.600 0.019 0.000 0.979 125 E CA -1.531 54.951 56.400 0.136 0.000 1.002 125 E CB -0.146 29.709 29.700 0.258 0.000 1.048 125 E HN -0.206 8.144 8.360 0.062 0.048 0.488 126 K N 2.474 122.794 120.400 -0.132 0.000 2.437 126 K HA -0.248 3.936 4.320 -0.226 0.000 0.277 126 K C -0.077 176.409 176.600 -0.189 0.000 1.073 126 K CA 0.854 56.980 56.287 -0.268 0.000 1.105 126 K CB -0.140 31.984 32.500 -0.627 0.000 0.881 126 K HN -0.418 7.535 8.250 -0.142 0.212 0.475 127 E N 4.512 124.627 120.200 -0.141 0.000 2.033 127 E HA -0.047 4.260 4.350 -0.072 0.000 0.194 127 E C -0.968 175.565 176.600 -0.112 0.000 0.960 127 E CA 1.842 58.182 56.400 -0.100 0.000 0.842 127 E CB 1.302 30.949 29.700 -0.089 0.000 0.816 127 E HN 0.349 8.625 8.360 -0.140 0.000 0.468 128 E N 0.000 120.131 120.200 -0.115 0.000 2.725 128 E HA 0.000 4.266 4.350 -0.140 0.000 0.291 128 E CA 0.000 56.334 56.400 -0.111 0.000 0.976 128 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 128 E HN 0.000 8.293 8.360 -0.112 0.000 0.440