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 1mvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT DATA SEQUENCE SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ DATA SEQUENCE EVKGNEMVET ITFGGVTLIR RSKRV 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 4.139 4.320 -0.302 0.000 0.244 1 A C 0.000 177.068 177.584 -0.861 0.000 1.274 1 A CA 0.000 51.722 52.037 -0.524 0.000 0.836 1 A CB 0.000 18.748 19.000 -0.421 0.000 0.831 2 F N -1.441 118.398 119.950 -0.185 0.000 2.817 2 F HA 0.203 4.734 4.527 0.007 0.000 0.333 2 F C -0.913 174.929 175.800 0.071 0.000 1.085 2 F CA -1.183 56.767 58.000 -0.084 0.000 1.170 2 F CB 1.981 40.840 39.000 -0.235 0.000 1.066 2 F HN -0.622 7.729 8.300 -0.224 -0.186 0.564 3 S N 0.140 115.916 115.700 0.126 0.000 2.563 3 S HA -0.292 4.460 4.470 0.191 -0.168 0.294 3 S C 0.283 174.979 174.600 0.159 0.000 1.279 3 S CA 0.910 59.196 58.200 0.144 0.000 1.069 3 S CB -0.227 63.013 63.200 0.067 0.000 0.828 3 S HN -0.492 7.825 8.310 0.013 0.000 0.497 4 G N 3.627 112.533 108.800 0.177 0.000 2.343 4 G HA2 0.030 3.988 3.960 -0.004 0.000 0.289 4 G HA3 0.030 4.016 3.960 0.042 0.000 0.289 4 G C -2.738 172.212 174.900 0.083 0.000 1.295 4 G CA 0.168 45.312 45.100 0.072 0.000 0.869 4 G HN -0.482 7.927 8.290 0.198 0.000 0.522 5 T N 1.321 115.794 114.554 -0.135 0.000 2.887 5 T HA 0.758 5.311 4.350 0.126 -0.127 0.288 5 T C -1.097 173.389 174.700 -0.357 0.000 1.021 5 T CA -0.069 61.987 62.100 -0.074 0.000 1.000 5 T CB 3.028 71.859 68.868 -0.062 0.000 1.034 5 T HN -0.299 7.753 8.240 -0.313 0.000 0.467 6 W N 2.086 123.416 121.300 0.049 0.000 3.083 6 W HA 0.406 5.228 4.660 0.037 -0.140 0.333 6 W C -2.400 174.146 176.519 0.045 0.000 1.217 6 W CA -0.536 56.837 57.345 0.047 0.000 1.170 6 W CB 4.546 34.041 29.460 0.058 0.000 1.437 6 W HN 1.074 9.306 8.180 0.246 0.095 0.557 7 Q N -0.399 119.566 119.800 0.276 0.000 2.305 7 Q HA 0.538 4.977 4.340 0.165 0.000 0.271 7 Q C -1.036 175.083 176.000 0.199 0.000 1.046 7 Q CA -1.924 53.989 55.803 0.183 0.000 0.798 7 Q CB 3.753 32.559 28.738 0.113 0.000 1.286 7 Q HN 0.758 9.226 8.270 0.329 0.000 0.435 8 V N 8.650 128.654 119.914 0.151 0.000 2.673 8 V HA -0.265 4.036 4.120 0.133 -0.101 0.303 8 V C -0.655 175.540 176.094 0.170 0.000 1.046 8 V CA 2.018 64.392 62.300 0.123 0.000 1.126 8 V CB 0.004 31.852 31.823 0.042 0.000 0.934 8 V HN 0.223 8.488 8.190 0.126 0.000 0.487 9 Y N 9.055 129.373 120.300 0.032 0.000 2.447 9 Y HA 0.083 4.655 4.550 0.036 0.000 0.286 9 Y C -1.559 174.351 175.900 0.017 0.000 1.153 9 Y CA 0.167 58.285 58.100 0.031 0.000 1.241 9 Y CB 2.546 41.030 38.460 0.041 0.000 1.284 9 Y HN 0.773 9.086 8.280 0.236 0.108 0.520 10 A N -4.862 117.866 122.820 -0.153 0.000 2.588 10 A HA 0.337 4.508 4.320 -0.248 0.000 0.290 10 A C -2.833 174.694 177.584 -0.095 0.000 1.136 10 A CA -0.366 51.525 52.037 -0.244 0.000 0.681 10 A CB 2.072 20.817 19.000 -0.424 0.000 1.282 10 A HN -0.659 7.536 8.150 0.076 0.000 0.421 11 Q N -2.387 117.375 119.800 -0.064 0.000 2.340 11 Q HA 0.221 4.528 4.340 -0.054 0.000 0.276 11 Q C -1.491 174.532 176.000 0.038 0.000 1.048 11 Q CA -0.402 55.394 55.803 -0.012 0.000 0.832 11 Q CB 3.350 32.119 28.738 0.052 0.000 1.373 11 Q HN 0.078 8.303 8.270 -0.075 0.000 0.409 12 E N 3.455 123.692 120.200 0.062 0.000 2.281 12 E HA 0.263 4.648 4.350 0.058 0.000 0.266 12 E C -0.592 176.065 176.600 0.096 0.000 0.893 12 E CA -0.605 55.831 56.400 0.061 0.000 0.798 12 E CB 2.671 32.387 29.700 0.027 0.000 1.245 12 E HN 0.427 8.821 8.360 0.056 0.000 0.410 13 N N 1.690 120.453 118.700 0.105 0.000 2.815 13 N HA -0.416 4.382 4.740 0.096 0.000 0.247 13 N C 0.245 175.879 175.510 0.206 0.000 1.030 13 N CA 2.216 55.339 53.050 0.122 0.000 0.881 13 N CB -1.695 36.849 38.487 0.094 0.000 1.134 13 N HN 0.741 9.172 8.380 0.085 0.000 0.582 14 Y N 0.093 120.448 120.300 0.091 0.000 2.145 14 Y HA -0.493 4.209 4.550 0.253 0.000 0.286 14 Y C 0.616 176.596 175.900 0.134 0.000 1.145 14 Y CA 3.825 62.020 58.100 0.159 0.000 1.148 14 Y CB -0.228 38.292 38.460 0.100 0.000 0.981 14 Y HN 0.193 8.570 8.280 0.300 0.083 0.507 15 E N -2.294 117.870 120.200 -0.059 0.000 2.150 15 E HA -0.442 3.665 4.350 -0.404 0.000 0.193 15 E C 1.911 178.428 176.600 -0.139 0.000 0.985 15 E CA 3.473 59.757 56.400 -0.193 0.000 0.814 15 E CB -1.711 27.940 29.700 -0.081 0.000 0.752 15 E HN 0.194 8.719 8.360 0.111 -0.098 0.466 16 E N -1.091 119.097 120.200 -0.020 0.000 2.072 16 E HA -0.244 4.096 4.350 -0.017 0.000 0.191 16 E C 2.083 178.702 176.600 0.031 0.000 0.985 16 E CA 2.460 58.868 56.400 0.014 0.000 0.801 16 E CB -0.858 28.880 29.700 0.064 0.000 0.750 16 E HN 0.180 8.453 8.360 0.035 0.108 0.452 17 F N 2.279 122.197 119.950 -0.052 0.000 2.069 17 F HA -0.379 4.161 4.527 0.021 0.000 0.298 17 F C 1.339 177.008 175.800 -0.219 0.000 1.113 17 F CA 2.610 60.561 58.000 -0.082 0.000 1.214 17 F CB -0.278 38.688 39.000 -0.058 0.000 0.978 17 F HN -0.017 8.410 8.300 0.213 0.000 0.474 18 L N -1.752 118.908 121.223 -0.939 0.000 2.079 18 L HA -0.450 3.038 4.340 -1.421 0.000 0.210 18 L C 1.996 178.542 176.870 -0.540 0.000 1.081 18 L CA 2.723 56.977 54.840 -0.977 0.000 0.752 18 L CB -0.277 41.322 42.059 -0.767 0.000 0.896 18 L HN -0.042 7.821 8.230 -0.612 0.000 0.433 19 K N -2.841 117.364 120.400 -0.325 0.000 2.296 19 K HA -0.087 4.294 4.320 -0.187 -0.173 0.200 19 K C 1.689 178.223 176.600 -0.109 0.000 1.048 19 K CA 1.980 58.158 56.287 -0.182 0.000 0.966 19 K CB 0.255 32.685 32.500 -0.117 0.000 0.754 19 K HN -0.234 7.839 8.250 -0.295 0.000 0.466 20 A N -0.034 122.741 122.820 -0.075 0.000 1.969 20 A HA -0.066 4.311 4.320 0.094 0.000 0.218 20 A C 0.770 178.432 177.584 0.130 0.000 1.169 20 A CA 1.801 53.894 52.037 0.094 0.000 0.635 20 A CB -0.067 19.096 19.000 0.272 0.000 0.810 20 A HN -0.349 7.597 8.150 -0.129 0.126 0.445 21 L N -1.207 119.918 121.223 -0.163 0.000 2.472 21 L HA -0.044 4.357 4.340 0.102 0.000 0.260 21 L C 0.181 176.984 176.870 -0.112 0.000 1.209 21 L CA -0.698 54.019 54.840 -0.205 0.000 0.817 21 L CB 1.176 42.819 42.059 -0.694 0.000 1.106 21 L HN -0.522 7.358 8.230 -0.415 0.100 0.479 22 A N 1.160 123.952 122.820 -0.047 0.000 1.986 22 A HA -0.201 4.111 4.320 -0.012 0.000 0.220 22 A C -0.055 177.482 177.584 -0.079 0.000 1.171 22 A CA 1.900 53.915 52.037 -0.037 0.000 0.640 22 A CB -0.532 18.461 19.000 -0.012 0.000 0.811 22 A HN 0.101 8.250 8.150 -0.001 0.000 0.451 23 L N 0.589 121.731 121.223 -0.134 0.000 2.771 23 L HA -0.124 4.150 4.340 -0.109 0.000 0.278 23 L C -1.759 175.030 176.870 -0.135 0.000 1.175 23 L CA -0.798 53.953 54.840 -0.148 0.000 0.973 23 L CB 0.162 42.086 42.059 -0.224 0.000 1.286 23 L HN -0.372 7.749 8.230 -0.165 0.010 0.481 24 P HA 0.193 4.569 4.420 -0.073 0.000 0.282 24 P C 0.479 177.729 177.300 -0.084 0.000 1.249 24 P CA -0.957 62.097 63.100 -0.076 0.000 0.806 24 P CB 1.049 32.717 31.700 -0.052 0.000 0.984 25 E N 1.625 121.780 120.200 -0.074 0.000 2.171 25 E HA -0.537 3.754 4.350 -0.099 0.000 0.197 25 E C 1.448 178.010 176.600 -0.063 0.000 0.997 25 E CA 3.649 60.004 56.400 -0.075 0.000 0.810 25 E CB -0.897 28.768 29.700 -0.058 0.000 0.738 25 E HN 0.466 8.788 8.360 -0.064 0.000 0.467 26 D N -0.423 119.947 120.400 -0.050 0.000 2.116 26 D HA -0.248 4.371 4.640 -0.034 0.000 0.193 26 D C 1.434 177.707 176.300 -0.044 0.000 0.998 26 D CA 2.682 56.658 54.000 -0.040 0.000 0.836 26 D CB -0.305 40.476 40.800 -0.032 0.000 0.951 26 D HN 0.128 8.448 8.370 -0.047 0.022 0.449 27 L N -3.917 117.274 121.223 -0.055 0.000 2.209 27 L HA -0.145 4.171 4.340 -0.041 0.000 0.207 27 L C 2.023 178.848 176.870 -0.075 0.000 1.094 27 L CA 1.813 56.620 54.840 -0.056 0.000 0.790 27 L CB 0.388 42.413 42.059 -0.057 0.000 0.932 27 L HN -0.411 7.691 8.230 -0.059 0.092 0.447 28 I N -4.746 115.760 120.570 -0.108 0.000 2.493 28 I HA -0.477 3.594 4.170 -0.164 0.000 0.254 28 I C 1.101 177.154 176.117 -0.107 0.000 1.160 28 I CA 2.876 64.086 61.300 -0.150 0.000 1.445 28 I CB -0.407 37.460 38.000 -0.222 0.000 1.086 28 I HN -0.148 7.923 8.210 -0.106 0.075 0.433 29 K N -0.374 119.983 120.400 -0.072 0.000 2.218 29 K HA -0.389 3.905 4.320 -0.044 0.000 0.205 29 K C 1.682 178.268 176.600 -0.023 0.000 1.046 29 K CA 2.972 59.233 56.287 -0.043 0.000 0.933 29 K CB -0.430 32.050 32.500 -0.034 0.000 0.728 29 K HN -0.156 8.035 8.250 -0.071 0.016 0.454 30 M N -1.435 118.152 119.600 -0.022 0.000 2.091 30 M HA -0.392 4.090 4.480 0.004 0.000 0.259 30 M C 1.983 178.295 176.300 0.020 0.000 1.076 30 M CA 3.574 58.874 55.300 -0.001 0.000 1.111 30 M CB -0.300 32.298 32.600 -0.003 0.000 1.291 30 M HN -0.721 7.414 8.290 -0.035 0.134 0.417 31 A N -2.068 120.763 122.820 0.019 0.000 1.948 31 A HA -0.344 4.049 4.320 0.121 0.000 0.220 31 A C 2.185 179.860 177.584 0.152 0.000 1.177 31 A CA 2.855 54.946 52.037 0.091 0.000 0.636 31 A CB -0.834 18.196 19.000 0.050 0.000 0.815 31 A HN -0.311 7.829 8.150 -0.016 0.000 0.449 32 R N -2.149 118.385 120.500 0.056 0.000 2.134 32 R HA -0.303 4.243 4.340 0.122 -0.133 0.248 32 R C 0.533 176.891 176.300 0.096 0.000 1.143 32 R CA 2.807 58.952 56.100 0.074 0.000 0.957 32 R CB 0.152 30.453 30.300 0.001 0.000 0.867 32 R HN -0.078 8.164 8.270 -0.018 0.017 0.441 33 D N -2.237 118.199 120.400 0.060 0.000 2.891 33 D HA 0.099 4.764 4.640 0.041 0.000 0.312 33 D C -1.464 174.862 176.300 0.044 0.000 1.354 33 D CA -0.754 53.272 54.000 0.042 0.000 0.838 33 D CB 0.192 41.005 40.800 0.021 0.000 1.117 33 D HN -0.514 7.876 8.370 0.046 0.008 0.473 34 I N -0.003 120.607 120.570 0.066 0.000 2.582 34 I HA 0.044 4.242 4.170 0.047 0.000 0.292 34 I C -2.148 174.013 176.117 0.072 0.000 1.066 34 I CA -0.918 60.420 61.300 0.062 0.000 1.053 34 I CB 2.815 40.852 38.000 0.061 0.000 1.241 34 I HN -0.646 7.473 8.210 0.096 0.148 0.421 35 K N 4.782 125.217 120.400 0.059 0.000 2.414 35 K HA 0.414 4.767 4.320 0.054 0.000 0.251 35 K C -2.133 174.507 176.600 0.067 0.000 1.037 35 K CA -2.972 53.350 56.287 0.059 0.000 0.980 35 K CB 0.200 32.735 32.500 0.058 0.000 1.280 35 K HN 0.046 8.327 8.250 0.052 0.000 0.451 36 P HA 0.080 4.541 4.420 0.069 0.000 0.282 36 P C -1.736 175.616 177.300 0.087 0.000 1.259 36 P CA -0.846 62.300 63.100 0.076 0.000 0.826 36 P CB 1.961 33.711 31.700 0.083 0.000 1.064 37 I N -0.166 120.455 120.570 0.084 0.000 2.575 37 I HA 0.022 4.255 4.170 0.106 0.000 0.285 37 I C -0.374 175.814 176.117 0.118 0.000 1.085 37 I CA -0.062 61.296 61.300 0.097 0.000 1.403 37 I CB -0.254 37.791 38.000 0.076 0.000 1.409 37 I HN -0.363 7.891 8.210 0.074 0.000 0.557 38 V N 5.738 125.747 119.914 0.159 0.000 2.735 38 V HA 0.515 4.848 4.120 0.157 -0.119 0.310 38 V C -1.641 174.593 176.094 0.233 0.000 1.061 38 V CA -1.845 60.570 62.300 0.192 0.000 0.913 38 V CB 3.588 35.541 31.823 0.216 0.000 1.005 38 V HN 0.597 8.892 8.190 0.174 0.000 0.428 39 E N 5.081 125.414 120.200 0.221 0.000 2.363 39 E HA 0.674 5.340 4.350 0.271 -0.154 0.281 39 E C -2.380 174.357 176.600 0.228 0.000 0.953 39 E CA -0.949 55.583 56.400 0.219 0.000 0.778 39 E CB 4.667 34.450 29.700 0.139 0.000 1.220 39 E HN 0.630 9.106 8.360 0.193 0.000 0.431 40 I N 2.727 123.450 120.570 0.256 0.000 2.608 40 I HA 0.603 5.100 4.170 0.274 -0.163 0.295 40 I C -1.844 174.404 176.117 0.218 0.000 1.049 40 I CA -1.274 60.192 61.300 0.277 0.000 1.063 40 I CB 4.273 42.487 38.000 0.356 0.000 1.248 40 I HN 0.703 9.069 8.210 0.261 0.000 0.424 41 Q N 5.368 125.300 119.800 0.220 0.000 2.381 41 Q HA 0.369 4.791 4.340 0.136 0.000 0.263 41 Q C -1.950 174.184 176.000 0.222 0.000 1.030 41 Q CA -1.356 54.551 55.803 0.172 0.000 0.772 41 Q CB 2.826 31.639 28.738 0.126 0.000 1.232 41 Q HN 0.689 9.117 8.270 0.263 0.000 0.476 42 Q N 8.046 127.944 119.800 0.162 0.000 2.267 42 Q HA 0.006 4.479 4.340 0.222 0.000 0.255 42 Q C -0.478 175.591 176.000 0.115 0.000 0.923 42 Q CA 0.023 55.906 55.803 0.133 0.000 0.925 42 Q CB 0.871 29.619 28.738 0.017 0.000 1.195 42 Q HN 0.581 8.924 8.270 0.121 0.000 0.417 43 K N 5.188 125.673 120.400 0.141 0.000 3.394 43 K HA 0.180 4.544 4.320 0.073 0.000 0.166 43 K C -1.060 175.603 176.600 0.105 0.000 1.063 43 K CA -0.601 55.748 56.287 0.103 0.000 0.764 43 K CB -0.096 32.461 32.500 0.094 0.000 0.870 43 K HN 0.324 8.698 8.250 0.206 0.000 0.556 44 G N 2.642 111.496 108.800 0.091 0.000 2.636 44 G HA2 -0.280 3.716 3.960 0.060 0.000 0.261 44 G HA3 -0.280 3.720 3.960 0.066 0.000 0.261 44 G C -0.503 174.466 174.900 0.116 0.000 1.018 44 G CA -0.211 44.937 45.100 0.080 0.000 1.308 44 G HN -0.012 8.322 8.290 0.073 0.000 0.514 45 D N -1.707 118.781 120.400 0.147 0.000 2.884 45 D HA -0.386 4.374 4.640 0.199 0.000 0.186 45 D C -0.425 176.071 176.300 0.327 0.000 1.520 45 D CA 2.438 56.558 54.000 0.199 0.000 1.997 45 D CB -0.827 40.056 40.800 0.137 0.000 1.362 45 D HN 0.445 8.885 8.370 0.117 0.000 0.474 46 D N -0.581 119.980 120.400 0.268 0.000 2.264 46 D HA 0.326 5.259 4.640 0.259 -0.137 0.249 46 D C -0.981 175.577 176.300 0.430 0.000 1.070 46 D CA -0.069 54.093 54.000 0.271 0.000 0.912 46 D CB 1.485 42.360 40.800 0.125 0.000 1.193 46 D HN -0.351 8.028 8.370 0.195 0.108 0.427 47 F N -5.051 114.979 119.950 0.133 0.000 2.741 47 F HA 0.796 5.472 4.527 0.093 -0.092 0.311 47 F C -2.995 172.841 175.800 0.060 0.000 1.149 47 F CA -1.324 56.760 58.000 0.141 0.000 0.930 47 F CB 2.901 42.038 39.000 0.229 0.000 1.312 47 F HN 0.645 9.011 8.300 0.110 0.000 0.450 48 V N -1.413 118.638 119.914 0.229 0.000 2.760 48 V HA 0.510 4.503 4.120 -0.440 -0.136 0.309 48 V C -1.769 174.417 176.094 0.153 0.000 1.077 48 V CA -1.539 60.729 62.300 -0.053 0.000 0.910 48 V CB 3.951 35.734 31.823 -0.066 0.000 1.008 48 V HN 0.425 8.845 8.190 0.384 0.000 0.424 49 V N 6.925 126.888 119.914 0.081 0.000 2.483 49 V HA 0.531 4.934 4.120 0.245 -0.135 0.295 49 V C -1.070 175.077 176.094 0.088 0.000 1.035 49 V CA -0.996 61.419 62.300 0.192 0.000 0.896 49 V CB 2.490 34.503 31.823 0.317 0.000 0.986 49 V HN 0.949 9.032 8.190 -0.178 0.000 0.447 50 T N 9.167 123.786 114.554 0.109 0.000 2.886 50 T HA 0.614 5.149 4.350 0.056 -0.151 0.292 50 T C -2.111 172.650 174.700 0.101 0.000 1.012 50 T CA -0.802 61.346 62.100 0.079 0.000 0.982 50 T CB 2.413 71.319 68.868 0.063 0.000 1.018 50 T HN 0.999 9.327 8.240 0.147 0.000 0.451 51 S N 4.626 120.379 115.700 0.088 0.000 2.526 51 S HA 0.556 5.216 4.470 0.103 -0.127 0.293 51 S C -2.102 172.543 174.600 0.074 0.000 1.092 51 S CA -1.617 56.639 58.200 0.093 0.000 0.980 51 S CB 2.345 65.607 63.200 0.104 0.000 1.048 51 S HN 0.963 9.316 8.310 0.071 0.000 0.483 52 K N 6.674 127.118 120.400 0.073 0.000 2.413 52 K HA 0.424 4.775 4.320 0.052 0.000 0.257 52 K C -1.410 175.226 176.600 0.061 0.000 0.946 52 K CA -0.871 55.452 56.287 0.059 0.000 0.823 52 K CB 2.353 34.884 32.500 0.052 0.000 1.109 52 K HN 0.452 8.751 8.250 0.082 0.000 0.427 53 T N 0.023 114.610 114.554 0.055 0.000 2.908 53 T HA 0.556 4.942 4.350 0.059 0.000 0.290 53 T C -1.287 173.438 174.700 0.042 0.000 1.034 53 T CA -3.892 58.242 62.100 0.055 0.000 1.010 53 T CB 1.220 70.126 68.868 0.064 0.000 1.068 53 T HN 0.022 8.292 8.240 0.050 0.000 0.481 54 P HA 0.204 4.640 4.420 0.027 0.000 0.225 54 P C -1.550 175.764 177.300 0.023 0.000 1.768 54 P CA 0.016 63.133 63.100 0.029 0.000 0.943 54 P CB -1.424 30.293 31.700 0.028 0.000 1.936 55 R N -2.781 117.733 120.500 0.023 0.000 2.944 55 R HA 0.111 4.458 4.340 0.012 0.000 0.086 55 R C -0.297 176.012 176.300 0.015 0.000 0.817 55 R CA 0.104 56.214 56.100 0.016 0.000 2.369 55 R CB 1.659 31.967 30.300 0.013 0.000 1.534 55 R HN 0.363 8.550 8.270 0.027 0.099 0.491 56 Q N 0.085 119.898 119.800 0.022 0.000 2.578 56 Q HA 0.371 4.721 4.340 0.017 0.000 0.284 56 Q C -2.517 173.499 176.000 0.028 0.000 0.960 56 Q CA -0.365 55.450 55.803 0.020 0.000 0.809 56 Q CB 3.886 32.633 28.738 0.015 0.000 1.462 56 Q HN -0.550 7.737 8.270 0.028 0.000 0.392 57 T N 0.733 115.302 114.554 0.025 0.000 2.859 57 T HA 0.569 5.052 4.350 0.039 -0.110 0.281 57 T C -0.849 173.867 174.700 0.026 0.000 1.005 57 T CA -1.572 60.546 62.100 0.030 0.000 1.025 57 T CB 1.506 70.390 68.868 0.026 0.000 0.977 57 T HN 0.227 8.479 8.240 0.019 0.000 0.458 58 V N 4.018 123.952 119.914 0.034 0.000 2.925 58 V HA 0.345 4.475 4.120 0.016 0.000 0.311 58 V C -1.370 174.739 176.094 0.025 0.000 1.104 58 V CA -1.163 61.154 62.300 0.028 0.000 0.954 58 V CB 4.424 36.272 31.823 0.042 0.000 1.022 58 V HN 0.748 8.964 8.190 0.043 0.000 0.427 59 T N 5.291 119.845 114.554 0.001 0.000 2.916 59 T HA 0.658 5.169 4.350 -0.004 -0.164 0.305 59 T C -1.596 173.059 174.700 -0.075 0.000 1.119 59 T CA -0.998 61.087 62.100 -0.025 0.000 1.008 59 T CB 2.381 71.230 68.868 -0.032 0.000 1.129 59 T HN 0.018 8.253 8.240 -0.007 0.000 0.480 60 N N 4.052 122.662 118.700 -0.150 0.000 2.484 60 N HA 0.280 4.866 4.740 -0.258 0.000 0.269 60 N C -2.858 172.209 175.510 -0.738 0.000 1.237 60 N CA -0.753 52.110 53.050 -0.312 0.000 0.838 60 N CB 3.191 41.566 38.487 -0.187 0.000 1.593 60 N HN 0.872 9.173 8.380 -0.132 0.000 0.485 61 S N 1.158 116.331 115.700 -0.879 0.000 2.566 61 S HA 0.923 4.802 4.470 -1.209 -0.135 0.298 61 S C -1.425 172.451 174.600 -1.206 0.000 1.083 61 S CA -1.080 56.496 58.200 -1.039 0.000 0.978 61 S CB 2.468 65.396 63.200 -0.454 0.000 1.073 61 S HN 0.244 8.209 8.310 -0.576 0.000 0.491 62 F N -4.889 114.866 119.950 -0.324 0.000 2.807 62 F HA 0.356 4.754 4.527 -0.214 0.000 0.316 62 F C -2.394 173.189 175.800 -0.362 0.000 1.162 62 F CA -1.108 56.683 58.000 -0.348 0.000 0.910 62 F CB 0.898 39.643 39.000 -0.425 0.000 1.314 62 F HN 0.384 8.177 8.300 -0.845 0.000 0.454 63 T N 0.633 115.215 114.554 0.045 0.000 2.916 63 T HA 0.409 5.018 4.350 0.161 -0.163 0.305 63 T C -1.001 173.775 174.700 0.126 0.000 1.119 63 T CA -0.432 61.727 62.100 0.098 0.000 1.008 63 T CB 3.229 72.148 68.868 0.085 0.000 1.129 63 T HN 0.129 8.418 8.240 0.081 0.000 0.480 64 L N 2.395 123.741 121.223 0.205 0.000 2.453 64 L HA -0.346 4.091 4.340 0.163 0.000 0.272 64 L C 1.097 178.061 176.870 0.158 0.000 1.182 64 L CA 1.121 56.071 54.840 0.183 0.000 0.858 64 L CB -0.234 41.939 42.059 0.190 0.000 1.120 64 L HN -0.054 8.340 8.230 0.273 0.000 0.474 65 G N 2.815 111.731 108.800 0.194 0.000 2.314 65 G HA2 -0.456 3.631 3.960 0.213 0.000 0.292 65 G HA3 -0.456 3.614 3.960 0.183 0.000 0.292 65 G C -1.714 173.249 174.900 0.104 0.000 1.059 65 G CA 0.248 45.457 45.100 0.182 0.000 0.982 65 G HN 0.391 8.719 8.290 0.219 0.093 0.505 66 K N -1.611 118.842 120.400 0.088 0.000 2.562 66 K HA 0.134 4.483 4.320 0.050 0.000 0.267 66 K C -2.337 174.292 176.600 0.049 0.000 0.938 66 K CA -1.782 54.541 56.287 0.060 0.000 0.840 66 K CB 3.273 35.808 32.500 0.059 0.000 1.390 66 K HN -0.578 7.731 8.250 0.099 0.000 0.428 67 E N 4.430 124.651 120.200 0.034 0.000 2.351 67 E HA -0.096 4.425 4.350 0.030 -0.153 0.266 67 E C -1.166 175.450 176.600 0.026 0.000 1.031 67 E CA 0.705 57.121 56.400 0.027 0.000 0.911 67 E CB 0.451 30.161 29.700 0.018 0.000 0.986 67 E HN 0.251 8.629 8.360 0.030 0.000 0.446 68 A N 7.523 130.363 122.820 0.033 0.000 2.374 68 A HA 0.390 4.718 4.320 0.013 0.000 0.317 68 A C -2.365 175.231 177.584 0.020 0.000 1.094 68 A CA -1.470 50.588 52.037 0.034 0.000 0.765 68 A CB 3.536 22.595 19.000 0.098 0.000 1.268 68 A HN 0.858 9.029 8.150 0.036 0.000 0.438 69 D N 2.442 122.838 120.400 -0.007 0.000 2.225 69 D HA 0.308 5.078 4.640 -0.019 -0.141 0.248 69 D C -1.360 174.924 176.300 -0.027 0.000 1.096 69 D CA -0.199 53.787 54.000 -0.023 0.000 0.863 69 D CB 1.535 42.314 40.800 -0.036 0.000 1.156 69 D HN 0.182 8.538 8.370 -0.023 0.000 0.450 70 I N 3.847 124.397 120.570 -0.032 0.000 2.828 70 I HA 0.364 4.639 4.170 -0.028 -0.122 0.302 70 I C -2.718 173.357 176.117 -0.070 0.000 1.101 70 I CA -1.715 59.565 61.300 -0.033 0.000 1.031 70 I CB 4.196 42.195 38.000 -0.003 0.000 1.231 70 I HN 0.568 8.750 8.210 -0.046 0.000 0.427 71 T N 8.155 122.679 114.554 -0.050 0.000 2.812 71 T HA 0.420 4.880 4.350 -0.059 -0.145 0.282 71 T C -0.818 173.873 174.700 -0.015 0.000 0.990 71 T CA -1.298 60.777 62.100 -0.042 0.000 0.960 71 T CB 1.620 70.471 68.868 -0.028 0.000 0.948 71 T HN 0.039 8.262 8.240 -0.027 0.000 0.438 72 T N 6.383 120.924 114.554 -0.022 0.000 2.898 72 T HA -0.019 4.386 4.350 0.091 0.000 0.301 72 T C 1.032 175.768 174.700 0.061 0.000 1.049 72 T CA 0.419 62.545 62.100 0.044 0.000 1.095 72 T CB 0.730 69.624 68.868 0.044 0.000 0.976 72 T HN 0.495 8.600 8.240 -0.046 0.107 0.539 73 M N 3.035 122.700 119.600 0.108 0.000 2.106 73 M HA -0.434 4.097 4.480 0.084 0.000 0.259 73 M C 0.383 176.687 176.300 0.007 0.000 1.068 73 M CA 3.473 58.818 55.300 0.075 0.000 1.100 73 M CB 0.081 32.749 32.600 0.113 0.000 1.351 73 M HN 0.291 8.699 8.290 0.197 0.000 0.404 74 D N -3.558 116.820 120.400 -0.037 0.000 2.097 74 D HA -0.154 4.448 4.640 -0.062 0.000 0.195 74 D C -0.027 176.259 176.300 -0.022 0.000 0.989 74 D CA 1.277 55.245 54.000 -0.053 0.000 0.827 74 D CB 0.155 40.905 40.800 -0.082 0.000 0.966 74 D HN -0.163 8.177 8.370 -0.049 0.000 0.456 75 G N -1.832 106.963 108.800 -0.009 0.000 2.441 75 G HA2 -0.106 3.902 3.960 -0.004 0.000 0.233 75 G HA3 -0.106 3.850 3.960 -0.008 0.000 0.233 75 G C -1.417 173.481 174.900 -0.002 0.000 1.703 75 G CA -0.498 44.598 45.100 -0.005 0.000 1.020 75 G HN -0.753 7.534 8.290 -0.005 0.000 0.600 76 K N 1.660 122.060 120.400 -0.000 0.000 2.578 76 K HA 0.295 4.615 4.320 0.001 0.000 0.250 76 K C -0.838 175.748 176.600 -0.024 0.000 0.955 76 K CA -0.965 55.323 56.287 0.002 0.000 0.825 76 K CB 2.968 35.489 32.500 0.034 0.000 1.151 76 K HN -0.553 7.696 8.250 -0.002 0.000 0.432 77 K N 5.030 125.413 120.400 -0.028 0.000 2.295 77 K HA 0.337 4.767 4.320 -0.056 -0.144 0.270 77 K C -0.650 175.914 176.600 -0.060 0.000 1.011 77 K CA 0.472 56.732 56.287 -0.045 0.000 0.953 77 K CB 0.740 33.220 32.500 -0.034 0.000 0.956 77 K HN 0.264 8.502 8.250 -0.018 0.000 0.477 78 L N -3.241 117.931 121.223 -0.085 0.000 2.828 78 L HA 0.559 4.865 4.340 -0.055 0.000 0.264 78 L C -2.515 174.314 176.870 -0.068 0.000 1.106 78 L CA -1.049 53.738 54.840 -0.088 0.000 0.955 78 L CB 3.287 45.256 42.059 -0.151 0.000 1.558 78 L HN 0.696 8.874 8.230 -0.086 0.000 0.386 79 K N -3.296 117.078 120.400 -0.043 0.000 2.536 79 K HA 0.850 5.278 4.320 -0.014 -0.116 0.269 79 K C -1.606 175.005 176.600 0.018 0.000 0.965 79 K CA -0.807 55.473 56.287 -0.012 0.000 0.860 79 K CB 2.908 35.404 32.500 -0.006 0.000 1.423 79 K HN 0.135 8.363 8.250 -0.037 0.000 0.438 80 C N -3.315 116.006 119.300 0.034 0.000 3.311 80 C HA 0.483 4.975 4.460 0.054 0.000 0.325 80 C C -1.492 173.523 174.990 0.042 0.000 1.352 80 C CA -1.936 57.115 59.018 0.055 0.000 1.308 80 C CB 3.457 31.258 27.740 0.101 0.000 1.619 80 C HN 0.833 9.080 8.230 0.028 0.000 0.469 81 T N 4.115 118.693 114.554 0.040 0.000 2.727 81 T HA -0.006 4.492 4.350 0.037 -0.126 0.295 81 T C -0.528 174.200 174.700 0.046 0.000 0.915 81 T CA 1.173 63.295 62.100 0.038 0.000 1.066 81 T CB -0.098 68.785 68.868 0.025 0.000 0.891 81 T HN 0.226 8.492 8.240 0.043 0.000 0.516 82 V N 7.424 127.363 119.914 0.042 0.000 2.583 82 V HA -0.154 3.958 4.120 -0.014 0.000 0.287 82 V C -1.552 174.612 176.094 0.117 0.000 1.051 82 V CA 0.558 62.868 62.300 0.016 0.000 1.010 82 V CB 0.689 32.474 31.823 -0.062 0.000 0.988 82 V HN 0.227 8.444 8.190 0.044 0.000 0.478 83 H N 7.847 126.910 119.070 -0.012 0.000 3.037 83 H HA 0.164 4.752 4.556 0.054 0.000 0.355 83 H C -2.703 172.646 175.328 0.035 0.000 1.263 83 H CA -0.329 55.735 56.048 0.027 0.000 1.129 83 H CB 4.164 33.939 29.762 0.020 0.000 1.861 83 H HN -0.154 8.168 8.280 0.069 0.000 0.546 84 L N 2.971 123.772 121.223 -0.703 0.000 2.356 84 L HA 0.582 4.965 4.340 -0.164 -0.142 0.277 84 L C -2.180 174.375 176.870 -0.525 0.000 0.996 84 L CA -1.245 53.363 54.840 -0.387 0.000 0.822 84 L CB 2.785 44.770 42.059 -0.123 0.000 1.256 84 L HN 0.139 7.544 8.230 -1.375 0.000 0.413 85 A N 6.400 129.127 122.820 -0.154 0.000 3.792 85 A HA 0.320 4.641 4.320 0.002 0.000 0.176 85 A C -1.359 176.226 177.584 0.002 0.000 1.354 85 A CA -0.964 51.062 52.037 -0.018 0.000 1.480 85 A CB 1.567 20.608 19.000 0.070 0.000 1.585 85 A HN 0.970 9.079 8.150 -0.067 0.000 0.640 86 N N 1.562 120.275 118.700 0.021 0.000 2.744 86 N HA -0.202 4.543 4.740 0.007 0.000 0.290 86 N C 0.336 175.857 175.510 0.019 0.000 1.206 86 N CA 0.102 53.161 53.050 0.015 0.000 1.119 86 N CB -1.246 37.250 38.487 0.015 0.000 1.449 86 N HN 0.036 8.435 8.380 0.031 0.000 0.514 87 G N 2.755 111.567 108.800 0.020 0.000 2.323 87 G HA2 -0.401 3.562 3.960 0.004 0.000 0.292 87 G HA3 -0.401 3.555 3.960 -0.007 0.000 0.292 87 G C -2.324 172.652 174.900 0.128 0.000 1.040 87 G CA 0.825 45.944 45.100 0.032 0.000 0.942 87 G HN 0.047 8.309 8.290 0.008 0.032 0.506 88 K N -4.271 116.221 120.400 0.152 0.000 2.571 88 K HA 0.374 4.867 4.320 0.148 -0.084 0.252 88 K C -1.802 174.820 176.600 0.036 0.000 0.956 88 K CA -1.780 54.569 56.287 0.104 0.000 0.822 88 K CB 2.425 34.945 32.500 0.033 0.000 1.286 88 K HN -1.006 7.303 8.250 0.113 0.009 0.439 89 L N 4.727 125.902 121.223 -0.080 0.000 2.426 89 L HA 0.465 4.905 4.340 -0.106 -0.164 0.271 89 L C -0.748 176.077 176.870 -0.075 0.000 1.169 89 L CA -0.185 54.566 54.840 -0.147 0.000 0.836 89 L CB 0.851 42.712 42.059 -0.329 0.000 1.112 89 L HN 0.553 8.704 8.230 -0.133 0.000 0.465 90 V N 3.514 123.413 119.914 -0.025 0.000 2.711 90 V HA 0.497 4.731 4.120 -0.017 -0.124 0.304 90 V C -2.181 173.937 176.094 0.041 0.000 1.097 90 V CA -1.657 60.651 62.300 0.012 0.000 0.906 90 V CB 3.370 35.220 31.823 0.045 0.000 1.015 90 V HN 0.631 8.810 8.190 -0.017 0.000 0.427 91 T N 5.629 120.199 114.554 0.026 0.000 2.900 91 T HA 0.635 5.152 4.350 0.050 -0.137 0.303 91 T C -1.159 173.567 174.700 0.045 0.000 1.142 91 T CA -1.739 60.387 62.100 0.043 0.000 1.007 91 T CB 3.100 71.994 68.868 0.044 0.000 1.156 91 T HN 0.397 8.643 8.240 0.010 0.000 0.490 92 K N 2.553 122.986 120.400 0.055 0.000 2.464 92 K HA 0.504 4.854 4.320 0.049 0.000 0.253 92 K C -1.679 174.972 176.600 0.085 0.000 0.933 92 K CA -0.485 55.834 56.287 0.054 0.000 0.801 92 K CB 3.685 36.199 32.500 0.023 0.000 1.271 92 K HN 0.287 8.570 8.250 0.055 0.000 0.430 93 S N 1.474 117.244 115.700 0.117 0.000 2.921 93 S HA 0.197 4.715 4.470 0.080 0.000 0.315 93 S C -0.077 174.570 174.600 0.078 0.000 1.087 93 S CA -1.663 56.604 58.200 0.113 0.000 0.877 93 S CB 1.674 64.982 63.200 0.181 0.000 1.340 93 S HN 0.268 8.648 8.310 0.118 0.000 0.622 94 E N 1.681 121.922 120.200 0.067 0.000 2.031 94 E HA -0.199 4.167 4.350 0.027 0.000 0.193 94 E C 0.443 177.065 176.600 0.036 0.000 0.994 94 E CA 2.386 58.809 56.400 0.039 0.000 0.800 94 E CB 0.264 29.980 29.700 0.026 0.000 0.752 94 E HN 0.554 8.958 8.360 0.072 0.000 0.447 95 K N -4.370 116.065 120.400 0.059 0.000 2.521 95 K HA 0.107 4.435 4.320 0.013 0.000 0.213 95 K C -1.586 175.073 176.600 0.098 0.000 1.223 95 K CA -0.361 55.948 56.287 0.037 0.000 1.013 95 K CB 0.921 33.410 32.500 -0.018 0.000 1.017 95 K HN -0.045 8.258 8.250 0.089 0.000 0.591 96 F N -0.431 119.516 119.950 -0.005 0.000 2.399 96 F HA 0.479 5.195 4.527 0.044 -0.163 0.328 96 F C -1.907 173.911 175.800 0.029 0.000 1.084 96 F CA -0.539 57.484 58.000 0.039 0.000 1.053 96 F CB 3.190 42.246 39.000 0.094 0.000 1.209 96 F HN -0.675 7.784 8.300 0.266 0.000 0.502 97 S N 1.835 117.251 115.700 -0.473 0.000 2.607 97 S HA 0.287 4.746 4.470 -0.018 0.000 0.273 97 S C -2.030 172.248 174.600 -0.536 0.000 1.148 97 S CA -1.066 56.957 58.200 -0.295 0.000 0.833 97 S CB 2.975 66.064 63.200 -0.186 0.000 1.130 97 S HN 0.432 8.058 8.310 -1.140 0.000 0.470 98 H N 1.531 120.432 119.070 -0.281 0.000 2.934 98 H HA 0.387 4.744 4.556 -0.332 0.000 0.340 98 H C -1.807 173.417 175.328 -0.174 0.000 1.008 98 H CA 0.358 56.266 56.048 -0.233 0.000 1.317 98 H CB 3.756 33.486 29.762 -0.054 0.000 1.670 98 H HN 0.101 8.374 8.280 -0.011 0.000 0.516 99 E N 8.987 129.067 120.200 -0.200 0.000 2.316 99 E HA 0.516 4.998 4.350 -0.079 -0.179 0.254 99 E C -2.443 174.056 176.600 -0.167 0.000 0.902 99 E CA -1.163 55.156 56.400 -0.136 0.000 0.801 99 E CB 3.258 32.880 29.700 -0.130 0.000 1.270 99 E HN 0.810 8.924 8.360 -0.410 0.000 0.414 100 Q N 6.593 126.314 119.800 -0.132 0.000 2.306 100 Q HA 0.632 5.013 4.340 -0.173 -0.144 0.265 100 Q C -1.630 174.295 176.000 -0.125 0.000 1.022 100 Q CA -1.258 54.449 55.803 -0.160 0.000 0.853 100 Q CB 4.217 32.842 28.738 -0.188 0.000 1.327 100 Q HN -0.038 8.163 8.270 -0.114 0.000 0.449 101 E N 0.562 120.700 120.200 -0.103 0.000 2.366 101 E HA 0.433 4.814 4.350 0.052 0.000 0.278 101 E C -2.497 174.073 176.600 -0.050 0.000 0.923 101 E CA -1.421 54.964 56.400 -0.026 0.000 0.761 101 E CB 4.245 33.928 29.700 -0.028 0.000 1.231 101 E HN 0.721 8.996 8.360 -0.142 0.000 0.443 102 V N 2.136 122.063 119.914 0.022 0.000 2.588 102 V HA 0.525 4.731 4.120 -0.107 -0.150 0.304 102 V C -1.357 174.755 176.094 0.030 0.000 1.042 102 V CA -1.013 61.279 62.300 -0.014 0.000 0.877 102 V CB 2.553 34.396 31.823 0.033 0.000 0.996 102 V HN -0.232 8.012 8.190 0.090 0.000 0.425 103 K N 5.002 125.435 120.400 0.055 0.000 2.535 103 K HA 0.295 4.640 4.320 0.043 0.000 0.251 103 K C -0.116 176.540 176.600 0.093 0.000 0.942 103 K CA -0.552 55.768 56.287 0.055 0.000 0.798 103 K CB 3.206 35.722 32.500 0.026 0.000 1.267 103 K HN 0.171 8.464 8.250 0.072 0.000 0.434 104 G N 5.921 114.766 108.800 0.074 0.000 2.646 104 G HA2 -0.480 3.500 3.960 0.033 0.000 0.324 104 G HA3 -0.480 3.505 3.960 0.042 0.000 0.324 104 G C -0.260 174.700 174.900 0.100 0.000 1.195 104 G CA 1.838 46.974 45.100 0.060 0.000 0.976 104 G HN 0.247 8.566 8.290 0.049 0.000 0.546 105 N N 5.855 124.609 118.700 0.090 0.000 2.480 105 N HA 0.096 4.864 4.740 0.046 0.000 0.281 105 N C -2.019 173.611 175.510 0.200 0.000 1.381 105 N CA -0.465 52.631 53.050 0.077 0.000 0.903 105 N CB 0.668 39.140 38.487 -0.026 0.000 1.274 105 N HN 0.127 8.544 8.380 0.063 0.000 0.505 106 E N 0.134 120.525 120.200 0.318 0.000 2.356 106 E HA 0.541 5.229 4.350 0.312 -0.150 0.275 106 E C -2.931 173.762 176.600 0.155 0.000 0.904 106 E CA -1.020 55.533 56.400 0.255 0.000 0.757 106 E CB 4.473 34.219 29.700 0.077 0.000 1.232 106 E HN -0.066 8.410 8.360 0.301 0.064 0.442 107 M N 5.780 125.365 119.600 -0.025 0.000 2.165 107 M HA 0.583 5.044 4.480 -0.308 -0.166 0.283 107 M C -2.637 173.556 176.300 -0.177 0.000 0.978 107 M CA -0.460 54.636 55.300 -0.341 0.000 0.948 107 M CB 4.016 35.985 32.600 -1.053 0.000 1.599 107 M HN 0.732 9.074 8.290 0.087 0.000 0.450 108 V N 7.660 127.489 119.914 -0.141 0.000 2.481 108 V HA 0.225 4.415 4.120 -0.080 -0.118 0.286 108 V C -1.416 174.590 176.094 -0.147 0.000 1.042 108 V CA -0.518 61.719 62.300 -0.105 0.000 0.928 108 V CB 1.657 33.439 31.823 -0.068 0.000 0.986 108 V HN 0.687 8.790 8.190 -0.144 0.000 0.462 109 E N 7.531 127.639 120.200 -0.154 0.000 2.437 109 E HA 0.391 4.612 4.350 -0.215 0.000 0.238 109 E C -1.233 175.224 176.600 -0.238 0.000 0.969 109 E CA -1.366 54.913 56.400 -0.202 0.000 0.759 109 E CB 1.564 31.152 29.700 -0.187 0.000 1.283 109 E HN 0.906 9.189 8.360 -0.128 0.000 0.416 110 T N 6.421 120.819 114.554 -0.261 0.000 2.837 110 T HA 0.466 4.808 4.350 -0.231 -0.131 0.285 110 T C -1.365 173.081 174.700 -0.424 0.000 0.984 110 T CA 0.625 62.563 62.100 -0.270 0.000 1.049 110 T CB 1.355 70.108 68.868 -0.192 0.000 0.947 110 T HN 0.740 8.834 8.240 -0.243 0.000 0.472 111 I N 5.156 125.464 120.570 -0.437 0.000 2.802 111 I HA 0.346 4.227 4.170 -0.691 -0.125 0.298 111 I C -1.814 174.009 176.117 -0.489 0.000 1.176 111 I CA -0.886 60.049 61.300 -0.608 0.000 1.025 111 I CB 4.799 42.377 38.000 -0.703 0.000 1.243 111 I HN 0.951 8.962 8.210 -0.333 0.000 0.424 112 T N 5.665 119.877 114.554 -0.569 0.000 2.829 112 T HA 0.472 4.680 4.350 -0.237 0.000 0.280 112 T C -1.688 172.804 174.700 -0.345 0.000 0.999 112 T CA -0.526 61.358 62.100 -0.360 0.000 0.983 112 T CB 2.136 70.860 68.868 -0.241 0.000 0.968 112 T HN 0.533 8.180 8.240 -0.814 0.105 0.446 113 F N 7.346 127.172 119.950 -0.208 0.000 2.686 113 F HA 0.200 4.882 4.527 0.258 0.000 0.365 113 F C -0.361 175.506 175.800 0.111 0.000 1.196 113 F CA -2.077 55.972 58.000 0.081 0.000 1.198 113 F CB 0.774 39.895 39.000 0.202 0.000 1.454 113 F HN 0.839 9.174 8.300 0.059 0.000 0.539 114 G N 7.900 116.610 108.800 -0.150 0.000 2.634 114 G HA2 -0.444 3.517 3.960 -0.118 0.000 0.318 114 G HA3 -0.444 3.327 3.960 -0.315 0.000 0.318 114 G C -0.336 174.517 174.900 -0.079 0.000 1.207 114 G CA 1.207 46.199 45.100 -0.180 0.000 0.987 114 G HN 0.156 8.420 8.290 -0.042 0.000 0.547 115 G N 2.423 111.184 108.800 -0.066 0.000 3.124 115 G HA2 0.007 3.959 3.960 -0.013 0.000 0.212 115 G HA3 0.007 3.962 3.960 -0.008 0.000 0.212 115 G C -0.513 174.414 174.900 0.046 0.000 1.181 115 G CA -0.383 44.712 45.100 -0.008 0.000 0.803 115 G HN 0.202 8.421 8.290 -0.119 0.000 0.529 116 V N 1.257 121.231 119.914 0.100 0.000 2.656 116 V HA 0.206 4.390 4.120 0.106 0.000 0.307 116 V C -1.744 174.412 176.094 0.104 0.000 1.051 116 V CA -1.059 61.334 62.300 0.154 0.000 0.893 116 V CB 2.971 34.978 31.823 0.307 0.000 0.999 116 V HN -0.527 7.522 8.190 0.091 0.195 0.426 117 T N 7.438 122.020 114.554 0.047 0.000 2.841 117 T HA 0.461 4.877 4.350 -0.075 -0.111 0.283 117 T C -1.476 173.215 174.700 -0.016 0.000 1.000 117 T CA -0.654 61.431 62.100 -0.025 0.000 0.977 117 T CB 1.602 70.445 68.868 -0.042 0.000 0.979 117 T HN 0.080 8.354 8.240 0.058 0.000 0.446 118 L N 2.583 123.759 121.223 -0.078 0.000 2.359 118 L HA 0.673 5.017 4.340 0.007 0.000 0.256 118 L C -2.916 173.897 176.870 -0.095 0.000 1.026 118 L CA -1.578 53.241 54.840 -0.035 0.000 0.828 118 L CB 4.052 46.149 42.059 0.063 0.000 1.406 118 L HN 0.989 9.120 8.230 -0.165 0.000 0.413 119 I N -0.177 120.362 120.570 -0.050 0.000 2.722 119 I HA 0.764 5.044 4.170 -0.140 -0.194 0.292 119 I C -2.984 173.094 176.117 -0.066 0.000 1.267 119 I CA -1.572 59.676 61.300 -0.087 0.000 1.036 119 I CB 3.858 41.812 38.000 -0.077 0.000 1.281 119 I HN 0.603 8.817 8.210 0.007 0.000 0.423 120 R N 4.683 125.117 120.500 -0.111 0.000 2.808 120 R HA 0.803 5.098 4.340 -0.075 0.000 0.272 120 R C -2.185 174.068 176.300 -0.078 0.000 0.995 120 R CA -1.715 54.314 56.100 -0.119 0.000 0.917 120 R CB 3.806 33.946 30.300 -0.267 0.000 1.217 120 R HN 0.814 9.000 8.270 -0.138 0.000 0.471 121 R N -0.924 119.568 120.500 -0.012 0.000 2.740 121 R HA 0.766 5.247 4.340 0.020 -0.129 0.282 121 R C -0.771 175.607 176.300 0.129 0.000 0.969 121 R CA -1.115 55.029 56.100 0.072 0.000 0.918 121 R CB 3.386 33.798 30.300 0.187 0.000 1.175 121 R HN 0.628 8.779 8.270 -0.017 0.109 0.464 122 S N 0.521 116.299 115.700 0.130 0.000 2.618 122 S HA 0.639 5.432 4.470 0.242 -0.178 0.277 122 S C -1.635 173.138 174.600 0.288 0.000 1.138 122 S CA -1.049 57.275 58.200 0.206 0.000 0.844 122 S CB 4.090 67.387 63.200 0.162 0.000 1.127 122 S HN 0.766 9.121 8.310 0.075 0.000 0.474 123 K N 0.053 120.669 120.400 0.360 0.000 2.426 123 K HA 0.510 5.186 4.320 0.361 -0.139 0.251 123 K C -1.444 175.274 176.600 0.196 0.000 0.941 123 K CA -1.587 54.871 56.287 0.286 0.000 0.808 123 K CB 4.811 37.343 32.500 0.052 0.000 1.265 123 K HN 0.711 9.158 8.250 0.330 0.000 0.432 124 R N 3.527 123.891 120.500 -0.225 0.000 2.594 124 R HA -0.109 3.319 4.340 -1.710 -0.114 0.272 124 R C -0.657 175.357 176.300 -0.478 0.000 1.074 124 R CA 1.117 56.632 56.100 -0.974 0.000 1.105 124 R CB 0.528 30.155 30.300 -1.121 0.000 1.008 124 R HN -0.124 8.104 8.270 -0.070 0.000 0.472 125 V N 0.000 119.617 119.914 -0.494 0.000 2.409 125 V HA 0.000 4.003 4.120 -0.196 0.000 0.244 125 V CA 0.000 62.142 62.300 -0.263 0.000 1.235 125 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 125 V HN 0.000 7.644 8.190 -0.751 0.095 0.556