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 2k2g_1_A DATA FIRST_RESID 99 DATA SEQUENCE MFREMPGGPV WRKHYITYRI NNYTPDMNRE DVDYAIRKAF QVWSNVTPLK DATA SEQUENCE FSKINTGMAD ILVVFARGAH GDFHAFDGKG GILAHAFGPG SGIGGDAHFD DATA SEQUENCE EDEFWTTHSG GTNLFLTAVH EIGHSLGLGH SSDPKAVMFP TYKYVDINTF DATA SEQUENCE RLSADDIRGI QSLYG 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 99 M HA 0.000 4.437 4.480 -0.072 0.000 0.227 99 M C 0.000 176.382 176.300 0.136 0.000 1.140 99 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 99 M CB 0.000 32.668 32.600 0.114 0.000 1.302 100 F N -4.187 115.748 119.950 -0.024 0.000 3.281 100 F HA 0.184 4.700 4.527 -0.019 0.000 0.339 100 F C -0.219 175.559 175.800 -0.038 0.000 1.275 100 F CA -0.343 57.641 58.000 -0.026 0.000 0.843 100 F CB -0.352 38.631 39.000 -0.028 0.000 1.717 100 F HN -0.571 7.313 8.300 -0.693 0.000 0.480 101 R N -0.833 119.422 120.500 -0.407 0.000 2.193 101 R HA -0.214 3.969 4.340 -0.261 0.000 0.229 101 R C -0.410 175.827 176.300 -0.105 0.000 1.110 101 R CA 1.049 56.987 56.100 -0.271 0.000 0.988 101 R CB -0.291 29.838 30.300 -0.284 0.000 0.871 101 R HN -0.211 7.755 8.270 -0.507 0.000 0.458 102 E N 1.226 121.383 120.200 -0.071 0.000 2.608 102 E HA -0.198 4.111 4.350 -0.068 0.000 0.259 102 E C -1.026 175.540 176.600 -0.056 0.000 0.951 102 E CA 0.972 57.340 56.400 -0.052 0.000 0.945 102 E CB 0.353 30.037 29.700 -0.027 0.000 0.916 102 E HN -0.240 8.038 8.360 -0.076 0.038 0.477 103 M N 4.420 123.960 119.600 -0.100 0.000 3.818 103 M HA 0.305 4.676 4.480 -0.181 0.000 0.444 103 M C -2.690 173.473 176.300 -0.228 0.000 1.948 103 M CA -1.986 53.213 55.300 -0.169 0.000 0.529 103 M CB 0.853 33.360 32.600 -0.155 0.000 1.861 103 M HN 0.125 8.357 8.290 -0.097 0.000 0.502 104 P HA 0.287 4.620 4.420 -0.146 0.000 0.282 104 P C -1.505 175.623 177.300 -0.286 0.000 1.287 104 P CA -0.558 62.432 63.100 -0.183 0.000 0.792 104 P CB 1.104 32.743 31.700 -0.102 0.000 1.163 105 G N -2.846 105.878 108.800 -0.128 0.000 2.715 105 G HA2 0.174 4.152 3.960 0.031 0.000 0.297 105 G HA3 0.174 4.155 3.960 0.036 0.000 0.297 105 G C -0.205 174.786 174.900 0.153 0.000 1.386 105 G CA 0.080 45.193 45.100 0.021 0.000 1.157 105 G HN -0.389 7.863 8.290 -0.063 0.000 0.585 106 G N 2.190 111.117 108.800 0.211 0.000 2.499 106 G HA2 0.184 4.203 3.960 0.099 0.000 0.213 106 G HA3 0.184 4.221 3.960 0.128 0.000 0.213 106 G C -0.375 174.615 174.900 0.150 0.000 1.230 106 G CA 0.405 45.592 45.100 0.144 0.000 0.813 106 G HN 0.301 8.761 8.290 0.284 0.000 0.542 107 P HA 0.019 4.479 4.420 0.067 0.000 0.286 107 P C -0.537 176.851 177.300 0.147 0.000 1.293 107 P CA -0.919 62.243 63.100 0.103 0.000 0.770 107 P CB 0.604 32.326 31.700 0.035 0.000 1.206 108 V N -0.899 119.070 119.914 0.091 0.000 2.516 108 V HA -0.265 3.951 4.120 0.160 0.000 0.240 108 V C -0.934 175.275 176.094 0.191 0.000 1.084 108 V CA 1.326 63.711 62.300 0.141 0.000 1.254 108 V CB -1.678 30.207 31.823 0.105 0.000 1.224 108 V HN 0.133 8.347 8.190 0.040 0.000 0.480 109 W N 8.670 130.013 121.300 0.072 0.000 2.361 109 W HA 0.179 4.917 4.660 0.056 -0.044 0.314 109 W C -1.141 175.384 176.519 0.010 0.000 1.041 109 W CA -1.419 55.953 57.345 0.044 0.000 1.241 109 W CB 1.045 30.522 29.460 0.028 0.000 1.279 109 W HN 0.279 8.648 8.180 0.337 0.014 0.436 110 R N 6.269 126.988 120.500 0.366 0.000 2.490 110 R HA 0.125 4.523 4.340 0.096 0.000 0.410 110 R C -0.776 175.436 176.300 -0.146 0.000 0.876 110 R CA -0.383 55.775 56.100 0.096 0.000 1.061 110 R CB 1.121 31.454 30.300 0.055 0.000 1.553 110 R HN 0.456 8.912 8.270 0.310 0.000 0.593 111 K N -5.239 115.208 120.400 0.079 0.000 3.577 111 K HA -0.451 3.947 4.320 0.130 0.000 0.300 111 K C -0.546 175.934 176.600 -0.201 0.000 1.235 111 K CA 2.560 58.812 56.287 -0.058 0.000 1.028 111 K CB -1.373 31.015 32.500 -0.187 0.000 1.306 111 K HN 0.283 8.819 8.250 0.475 0.000 0.432 112 H N -4.744 114.202 119.070 -0.207 0.000 2.361 112 H HA 0.025 4.393 4.556 -0.313 0.000 0.308 112 H C 0.536 175.519 175.328 -0.576 0.000 1.053 112 H CA 1.456 57.190 56.048 -0.524 0.000 1.377 112 H CB 1.112 30.270 29.762 -1.007 0.000 1.434 112 H HN -0.342 7.581 8.280 -0.320 0.165 0.548 113 Y N -3.598 116.742 120.300 0.067 0.000 2.335 113 Y HA 0.272 4.691 4.550 -0.219 0.000 0.338 113 Y C -1.758 174.081 175.900 -0.102 0.000 0.977 113 Y CA -1.945 56.104 58.100 -0.086 0.000 1.114 113 Y CB 0.973 39.369 38.460 -0.107 0.000 1.182 113 Y HN -0.465 7.593 8.280 -0.369 0.000 0.463 114 I N 1.976 122.630 120.570 0.139 0.000 2.436 114 I HA 0.207 4.269 4.170 -0.425 -0.147 0.289 114 I C -0.910 175.162 176.117 -0.076 0.000 1.010 114 I CA -1.503 59.732 61.300 -0.109 0.000 1.098 114 I CB 2.468 40.428 38.000 -0.068 0.000 1.266 114 I HN 0.387 8.823 8.210 0.375 0.000 0.434 115 T N 4.874 119.287 114.554 -0.234 0.000 2.875 115 T HA 0.657 5.073 4.350 -0.178 -0.173 0.284 115 T C -0.563 174.026 174.700 -0.185 0.000 0.995 115 T CA -2.235 59.737 62.100 -0.214 0.000 1.060 115 T CB 1.805 70.531 68.868 -0.235 0.000 0.967 115 T HN 0.933 9.430 8.240 -0.389 -0.490 0.476 116 Y N -0.605 119.489 120.300 -0.344 0.000 2.391 116 Y HA 1.013 5.697 4.550 -0.173 -0.238 0.341 116 Y C -2.139 173.684 175.900 -0.128 0.000 0.965 116 Y CA -3.299 54.661 58.100 -0.233 0.000 1.067 116 Y CB 2.957 41.258 38.460 -0.266 0.000 1.199 116 Y HN -0.235 7.577 8.280 -0.781 0.000 0.450 117 R N 1.034 121.496 120.500 -0.063 0.000 2.628 117 R HA 0.472 4.723 4.340 -0.148 0.000 0.288 117 R C -2.329 173.954 176.300 -0.029 0.000 0.980 117 R CA -1.735 54.310 56.100 -0.091 0.000 0.891 117 R CB 4.585 34.824 30.300 -0.101 0.000 1.188 117 R HN -0.003 8.270 8.270 0.005 0.000 0.450 118 I N 5.856 126.408 120.570 -0.029 0.000 2.388 118 I HA 0.454 4.767 4.170 -0.113 -0.211 0.281 118 I C -0.443 175.537 176.117 -0.228 0.000 1.046 118 I CA -1.177 60.052 61.300 -0.118 0.000 1.187 118 I CB 0.205 38.157 38.000 -0.080 0.000 1.351 118 I HN 0.582 8.782 8.210 -0.017 0.000 0.472 119 N N 7.246 125.842 118.700 -0.173 0.000 2.449 119 N HA -0.011 4.674 4.740 -0.090 0.000 0.191 119 N C -0.752 174.652 175.510 -0.176 0.000 1.161 119 N CA 0.751 53.726 53.050 -0.126 0.000 0.863 119 N CB 0.485 38.940 38.487 -0.052 0.000 0.980 119 N HN 0.410 8.711 8.380 -0.132 0.000 0.458 120 N N -3.497 114.966 118.700 -0.395 0.000 3.322 120 N HA -0.016 4.585 4.740 -0.230 0.000 0.233 120 N C -1.952 173.193 175.510 -0.609 0.000 1.399 120 N CA 0.381 53.227 53.050 -0.340 0.000 0.894 120 N CB 1.297 39.756 38.487 -0.046 0.000 1.440 120 N HN -0.751 7.221 8.380 -0.516 0.098 0.503 121 Y N -0.105 120.251 120.300 0.094 0.000 2.380 121 Y HA 0.276 4.767 4.550 -0.098 0.000 0.135 121 Y C -1.658 174.211 175.900 -0.052 0.000 1.656 121 Y CA -0.962 57.101 58.100 -0.061 0.000 1.574 121 Y CB 2.312 40.665 38.460 -0.179 0.000 1.137 121 Y HN 0.064 8.409 8.280 0.108 0.000 0.310 122 T N -1.986 112.626 114.554 0.096 0.000 3.579 122 T HA 0.303 4.702 4.350 0.083 0.000 0.360 122 T C -2.509 172.198 174.700 0.011 0.000 1.285 122 T CA -2.605 59.518 62.100 0.038 0.000 1.127 122 T CB 2.049 70.900 68.868 -0.029 0.000 1.244 122 T HN -0.102 8.218 8.240 0.133 0.000 0.476 123 P HA 0.281 4.701 4.420 0.000 0.000 0.268 123 P C -1.837 175.468 177.300 0.008 0.000 1.541 123 P CA 0.216 63.326 63.100 0.017 0.000 1.093 123 P CB -0.459 31.262 31.700 0.035 0.000 1.551 124 D N 1.949 122.337 120.400 -0.019 0.000 1.996 124 D HA 0.078 4.720 4.640 0.003 0.000 0.613 124 D C -0.778 175.496 176.300 -0.044 0.000 0.806 124 D CA 0.933 54.921 54.000 -0.020 0.000 1.127 124 D CB 2.218 43.003 40.800 -0.025 0.000 1.417 124 D HN 0.023 8.369 8.370 -0.039 0.000 0.450 125 M N -1.323 118.234 119.600 -0.071 0.000 2.683 125 M HA 0.185 4.633 4.480 -0.054 0.000 0.274 125 M C -2.308 173.929 176.300 -0.105 0.000 1.272 125 M CA -0.570 54.683 55.300 -0.079 0.000 0.833 125 M CB 3.580 36.126 32.600 -0.091 0.000 1.708 125 M HN -0.853 7.388 8.290 -0.081 0.000 0.463 126 N N 2.008 120.650 118.700 -0.097 0.000 2.386 126 N HA -0.149 4.521 4.740 -0.117 0.000 0.273 126 N C 0.943 176.340 175.510 -0.189 0.000 1.331 126 N CA 1.014 53.991 53.050 -0.122 0.000 0.891 126 N CB 0.489 38.918 38.487 -0.097 0.000 1.139 126 N HN 0.316 8.652 8.380 -0.073 0.000 0.487 127 R N 4.126 124.471 120.500 -0.257 0.000 2.152 127 R HA -0.374 3.695 4.340 -0.452 0.000 0.232 127 R C 1.693 177.717 176.300 -0.459 0.000 1.117 127 R CA 3.321 59.140 56.100 -0.467 0.000 0.981 127 R CB -0.082 29.836 30.300 -0.636 0.000 0.870 127 R HN 0.406 8.546 8.270 -0.217 0.000 0.451 128 E N -1.914 118.119 120.200 -0.277 0.000 2.150 128 E HA -0.244 4.002 4.350 -0.172 0.000 0.193 128 E C 1.904 178.462 176.600 -0.069 0.000 0.985 128 E CA 2.868 59.172 56.400 -0.160 0.000 0.814 128 E CB -0.681 28.955 29.700 -0.106 0.000 0.752 128 E HN 0.400 8.594 8.360 -0.234 0.025 0.466 129 D N -1.561 118.784 120.400 -0.091 0.000 2.310 129 D HA -0.141 4.518 4.640 0.033 0.000 0.212 129 D C 1.755 178.037 176.300 -0.029 0.000 0.965 129 D CA 3.139 57.122 54.000 -0.028 0.000 0.879 129 D CB -0.693 40.077 40.800 -0.050 0.000 0.921 129 D HN -0.444 7.729 8.370 -0.131 0.119 0.510 130 V N -1.408 118.432 119.914 -0.124 0.000 2.725 130 V HA -0.252 3.753 4.120 -0.193 0.000 0.247 130 V C 0.630 176.703 176.094 -0.035 0.000 1.058 130 V CA 3.468 65.667 62.300 -0.168 0.000 1.080 130 V CB 0.164 31.806 31.823 -0.301 0.000 0.713 130 V HN -0.599 7.290 8.190 -0.180 0.193 0.465 131 D N -0.414 119.999 120.400 0.022 0.000 2.149 131 D HA -0.143 4.605 4.640 0.180 0.000 0.206 131 D C 1.773 178.148 176.300 0.126 0.000 0.967 131 D CA 3.142 57.216 54.000 0.123 0.000 0.848 131 D CB -0.303 40.567 40.800 0.117 0.000 0.998 131 D HN -0.939 7.288 8.370 -0.054 0.110 0.474 132 Y N 0.816 121.125 120.300 0.015 0.000 2.053 132 Y HA -0.543 4.040 4.550 0.054 0.000 0.277 132 Y C 1.187 177.118 175.900 0.051 0.000 1.159 132 Y CA 4.154 62.276 58.100 0.037 0.000 1.125 132 Y CB 0.128 38.599 38.460 0.019 0.000 0.969 132 Y HN 0.512 8.807 8.280 0.215 0.114 0.492 133 A N -1.943 120.989 122.820 0.187 0.000 2.024 133 A HA -0.298 4.184 4.320 0.270 0.000 0.220 133 A C 2.242 179.707 177.584 -0.199 0.000 1.164 133 A CA 3.067 55.174 52.037 0.117 0.000 0.643 133 A CB -1.069 18.055 19.000 0.208 0.000 0.806 133 A HN -0.361 7.946 8.150 0.262 0.000 0.451 134 I N -3.014 117.468 120.570 -0.147 0.000 2.617 134 I HA -0.342 3.571 4.170 -0.428 0.000 0.256 134 I C 1.431 177.464 176.117 -0.140 0.000 1.167 134 I CA 2.134 63.304 61.300 -0.216 0.000 1.469 134 I CB -1.028 36.958 38.000 -0.023 0.000 1.098 134 I HN -0.909 7.132 8.210 -0.040 0.146 0.436 135 R N 0.921 121.388 120.500 -0.056 0.000 2.119 135 R HA -0.201 4.244 4.340 0.175 0.000 0.222 135 R C 2.428 178.660 176.300 -0.112 0.000 1.088 135 R CA 3.134 59.233 56.100 -0.002 0.000 0.984 135 R CB 0.084 30.352 30.300 -0.053 0.000 0.884 135 R HN -0.115 7.965 8.270 -0.075 0.145 0.447 136 K N -2.311 117.950 120.400 -0.232 0.000 2.365 136 K HA -0.095 4.155 4.320 -0.117 0.000 0.197 136 K C 1.570 178.041 176.600 -0.215 0.000 1.042 136 K CA 1.583 57.782 56.287 -0.147 0.000 0.987 136 K CB -0.219 32.276 32.500 -0.007 0.000 0.779 136 K HN 0.055 8.052 8.250 -0.274 0.089 0.484 137 A N 0.081 122.617 122.820 -0.474 0.000 1.878 137 A HA -0.033 3.733 4.320 -0.923 0.000 0.213 137 A C 1.981 179.270 177.584 -0.491 0.000 1.192 137 A CA 2.757 54.338 52.037 -0.760 0.000 0.619 137 A CB -0.637 17.765 19.000 -0.997 0.000 0.837 137 A HN -0.482 7.246 8.150 -0.422 0.169 0.446 138 F N -2.300 117.454 119.950 -0.326 0.000 2.408 138 F HA -0.306 4.084 4.527 -0.229 0.000 0.300 138 F C 1.693 177.494 175.800 0.000 0.000 1.090 138 F CA 3.264 61.116 58.000 -0.247 0.000 1.427 138 F CB -0.143 38.602 39.000 -0.427 0.000 1.070 138 F HN -0.380 7.710 8.300 -0.349 0.000 0.549 139 Q N -0.327 119.547 119.800 0.123 0.000 2.123 139 Q HA -0.316 4.178 4.340 0.257 0.000 0.199 139 Q C 1.587 177.637 176.000 0.084 0.000 0.966 139 Q CA 3.222 59.112 55.803 0.145 0.000 0.845 139 Q CB -0.253 28.525 28.738 0.067 0.000 0.907 139 Q HN -0.424 7.702 8.270 0.003 0.146 0.439 140 V N -0.656 119.205 119.914 -0.089 0.000 2.546 140 V HA -0.398 3.668 4.120 -0.090 0.000 0.254 140 V C 1.652 177.602 176.094 -0.239 0.000 1.076 140 V CA 4.083 66.255 62.300 -0.213 0.000 1.087 140 V CB -0.535 31.006 31.823 -0.471 0.000 0.674 140 V HN -0.504 7.493 8.190 -0.161 0.096 0.470 141 W N -3.005 118.297 121.300 0.004 0.000 2.480 141 W HA -0.167 4.523 4.660 0.050 0.000 0.299 141 W C 2.559 179.239 176.519 0.268 0.000 1.187 141 W CA 2.481 59.867 57.345 0.070 0.000 1.347 141 W CB 0.132 29.514 29.460 -0.130 0.000 1.121 141 W HN -0.987 7.102 8.180 0.072 0.134 0.533 142 S N 0.839 116.924 115.700 0.643 0.000 2.399 142 S HA -0.327 4.572 4.470 0.502 -0.128 0.231 142 S C 2.598 177.348 174.600 0.251 0.000 1.022 142 S CA 2.767 61.253 58.200 0.477 0.000 0.983 142 S CB -0.534 62.899 63.200 0.388 0.000 0.803 142 S HN -0.499 8.124 8.310 0.632 0.066 0.480 143 N N 2.523 121.337 118.700 0.190 0.000 2.149 143 N HA -0.233 4.566 4.740 0.098 0.000 0.188 143 N C 1.017 176.588 175.510 0.102 0.000 1.019 143 N CA 2.870 55.987 53.050 0.111 0.000 0.857 143 N CB 0.115 38.645 38.487 0.070 0.000 0.997 143 N HN 0.410 8.886 8.380 0.198 0.024 0.426 144 V N -8.281 111.710 119.914 0.129 0.000 3.121 144 V HA 0.382 4.550 4.120 0.080 0.000 0.344 144 V C -1.788 174.412 176.094 0.176 0.000 1.390 144 V CA -1.560 60.810 62.300 0.117 0.000 1.177 144 V CB -0.425 31.446 31.823 0.080 0.000 1.163 144 V HN -0.611 7.563 8.190 0.159 0.112 0.484 145 T N -2.060 112.623 114.554 0.216 0.000 2.993 145 T HA 0.390 4.849 4.350 0.181 0.000 0.312 145 T C -1.287 173.508 174.700 0.158 0.000 1.115 145 T CA -2.723 59.513 62.100 0.226 0.000 1.027 145 T CB 2.097 71.185 68.868 0.366 0.000 1.116 145 T HN -0.427 7.739 8.240 0.214 0.202 0.464 146 P HA 0.241 4.692 4.420 0.052 0.000 0.258 146 P C -1.597 175.725 177.300 0.037 0.000 1.559 146 P CA -0.104 63.029 63.100 0.055 0.000 0.855 146 P CB -1.398 30.323 31.700 0.036 0.000 1.594 147 L N -1.733 119.493 121.223 0.006 0.000 2.751 147 L HA 0.131 4.522 4.340 0.084 0.000 0.241 147 L C -0.252 176.457 176.870 -0.268 0.000 1.146 147 L CA -1.228 53.550 54.840 -0.104 0.000 0.879 147 L CB 1.373 43.260 42.059 -0.288 0.000 1.687 147 L HN -0.462 7.672 8.230 0.059 0.131 0.527 148 K N -1.942 118.166 120.400 -0.487 0.000 2.729 148 K HA 0.204 4.257 4.320 -0.445 0.000 0.269 148 K C -1.708 174.564 176.600 -0.547 0.000 1.065 148 K CA -0.235 55.758 56.287 -0.490 0.000 1.000 148 K CB 1.985 34.267 32.500 -0.364 0.000 1.283 148 K HN 0.223 8.232 8.250 -0.401 0.000 0.491 149 F N 2.996 122.987 119.950 0.069 0.000 2.404 149 F HA 0.351 4.984 4.527 -0.042 -0.131 0.354 149 F C 0.169 175.995 175.800 0.044 0.000 1.122 149 F CA -1.515 56.478 58.000 -0.012 0.000 1.080 149 F CB 0.856 39.767 39.000 -0.148 0.000 1.131 149 F HN 0.086 8.096 8.300 -0.484 0.000 0.471 150 S N 1.382 117.119 115.700 0.061 0.000 2.599 150 S HA 0.257 4.726 4.470 -0.002 0.000 0.287 150 S C -1.534 172.731 174.600 -0.558 0.000 1.105 150 S CA -1.178 56.947 58.200 -0.124 0.000 0.899 150 S CB 2.580 65.699 63.200 -0.134 0.000 1.100 150 S HN 0.350 8.654 8.310 -0.010 0.000 0.482 151 K N 2.467 122.433 120.400 -0.724 0.000 2.274 151 K HA 0.253 4.124 4.320 -0.924 -0.105 0.262 151 K C -0.436 175.938 176.600 -0.377 0.000 0.961 151 K CA -1.038 54.752 56.287 -0.828 0.000 0.833 151 K CB 1.816 33.734 32.500 -0.970 0.000 1.102 151 K HN 0.090 8.067 8.250 -0.455 0.000 0.436 152 I N 1.837 122.234 120.570 -0.289 0.000 2.428 152 I HA 0.136 4.217 4.170 -0.148 0.000 0.289 152 I C 0.042 176.085 176.117 -0.123 0.000 1.019 152 I CA -0.625 60.574 61.300 -0.167 0.000 1.351 152 I CB 1.422 39.343 38.000 -0.131 0.000 1.412 152 I HN 0.241 8.257 8.210 -0.324 0.000 0.513 153 N N 2.466 121.117 118.700 -0.083 0.000 2.149 153 N HA -0.273 4.441 4.740 -0.043 0.000 0.188 153 N C 0.418 175.906 175.510 -0.037 0.000 1.019 153 N CA 2.489 55.510 53.050 -0.048 0.000 0.857 153 N CB 0.500 38.968 38.487 -0.032 0.000 0.997 153 N HN 0.513 8.845 8.380 -0.080 0.000 0.426 154 T N -3.912 110.618 114.554 -0.041 0.000 2.889 154 T HA 0.146 4.480 4.350 -0.027 0.000 0.315 154 T C -1.261 173.420 174.700 -0.032 0.000 1.291 154 T CA -0.606 61.476 62.100 -0.029 0.000 1.028 154 T CB 0.944 69.802 68.868 -0.016 0.000 1.235 154 T HN -0.591 7.609 8.240 -0.049 0.011 0.491 155 G N 4.326 113.112 108.800 -0.023 0.000 2.297 155 G HA2 -0.089 3.866 3.960 -0.008 0.000 0.209 155 G HA3 -0.089 3.858 3.960 -0.021 0.000 0.209 155 G C -1.853 173.038 174.900 -0.015 0.000 1.267 155 G CA -0.609 44.481 45.100 -0.017 0.000 1.127 155 G HN -0.148 8.131 8.290 -0.019 0.000 0.498 156 M N 3.147 122.743 119.600 -0.007 0.000 2.294 156 M HA 0.198 4.681 4.480 0.005 0.000 0.335 156 M C -1.627 174.667 176.300 -0.010 0.000 1.079 156 M CA -1.175 54.130 55.300 0.007 0.000 0.982 156 M CB 1.963 34.586 32.600 0.039 0.000 1.651 156 M HN 0.065 8.352 8.290 -0.004 0.000 0.437 157 A N 2.917 125.720 122.820 -0.028 0.000 2.330 157 A HA 0.161 4.420 4.320 -0.101 0.000 0.329 157 A C -0.645 176.888 177.584 -0.085 0.000 1.135 157 A CA -1.704 50.282 52.037 -0.085 0.000 0.817 157 A CB 3.056 21.976 19.000 -0.133 0.000 1.269 157 A HN -0.005 8.136 8.150 -0.014 0.000 0.469 158 D N -0.324 119.920 120.400 -0.261 0.000 2.149 158 D HA -0.306 3.982 4.640 -0.586 0.000 0.194 158 D C -0.099 175.988 176.300 -0.354 0.000 1.001 158 D CA 4.536 58.126 54.000 -0.683 0.000 0.849 158 D CB 0.964 41.021 40.800 -1.238 0.000 0.939 158 D HN 0.677 8.883 8.370 -0.274 0.000 0.449 159 I N -4.202 116.267 120.570 -0.168 0.000 2.619 159 I HA 0.180 4.403 4.170 0.087 0.000 0.292 159 I C -2.818 173.305 176.117 0.011 0.000 1.100 159 I CA -1.274 60.026 61.300 -0.000 0.000 1.043 159 I CB 3.850 41.864 38.000 0.023 0.000 1.239 159 I HN -0.043 8.049 8.210 -0.185 0.007 0.420 160 L N 7.343 128.572 121.223 0.011 0.000 2.295 160 L HA 0.529 5.000 4.340 -0.028 -0.148 0.285 160 L C -0.926 175.888 176.870 -0.093 0.000 1.035 160 L CA -0.975 53.844 54.840 -0.034 0.000 0.806 160 L CB 2.471 44.511 42.059 -0.033 0.000 1.214 160 L HN 0.141 8.393 8.230 0.036 0.000 0.426 161 V N 7.060 126.907 119.914 -0.111 0.000 2.459 161 V HA 0.245 4.214 4.120 -0.251 0.000 0.295 161 V C -1.384 174.511 176.094 -0.332 0.000 1.029 161 V CA -0.788 61.365 62.300 -0.245 0.000 0.874 161 V CB 1.432 33.111 31.823 -0.241 0.000 0.985 161 V HN 1.021 9.169 8.190 -0.071 0.000 0.438 162 V N 5.282 124.927 119.914 -0.447 0.000 2.733 162 V HA 0.277 4.298 4.120 -0.164 0.000 0.306 162 V C -1.354 174.509 176.094 -0.384 0.000 1.084 162 V CA -0.837 61.305 62.300 -0.264 0.000 0.905 162 V CB 4.301 36.146 31.823 0.037 0.000 1.010 162 V HN -0.210 7.707 8.190 -0.456 0.000 0.424 163 F N 6.341 126.275 119.950 -0.028 0.000 2.425 163 F HA 0.578 5.273 4.527 0.019 -0.157 0.331 163 F C -0.074 175.744 175.800 0.031 0.000 1.085 163 F CA -1.517 56.469 58.000 -0.022 0.000 1.028 163 F CB 2.588 41.513 39.000 -0.125 0.000 1.177 163 F HN 0.171 8.705 8.300 0.390 0.000 0.487 164 A N 0.744 123.684 122.820 0.200 0.000 2.511 164 A HA 0.399 4.836 4.320 0.194 0.000 0.293 164 A C -3.093 174.615 177.584 0.207 0.000 1.098 164 A CA -0.482 51.673 52.037 0.197 0.000 0.643 164 A CB 2.896 22.017 19.000 0.201 0.000 1.302 164 A HN 0.011 8.255 8.150 0.157 0.000 0.446 165 R N -2.302 118.347 120.500 0.248 0.000 2.771 165 R HA 0.634 5.128 4.340 0.257 0.000 0.274 165 R C 1.109 177.595 176.300 0.311 0.000 0.987 165 R CA -1.723 54.535 56.100 0.264 0.000 0.908 165 R CB 2.391 32.809 30.300 0.196 0.000 1.213 165 R HN 0.427 8.835 8.270 0.229 0.000 0.468 166 G N 2.803 111.817 108.800 0.356 0.000 5.229 166 G HA2 -0.512 3.694 3.960 0.254 0.000 0.250 166 G HA3 -0.512 3.568 3.960 0.200 0.000 0.250 166 G C -1.964 173.088 174.900 0.252 0.000 1.380 166 G CA 1.055 46.321 45.100 0.277 0.000 0.933 166 G HN 0.269 8.916 8.290 0.366 -0.137 0.731 167 A N 2.239 125.160 122.820 0.168 0.000 2.586 167 A HA 0.252 4.386 4.320 -0.311 0.000 0.290 167 A C -3.087 174.581 177.584 0.140 0.000 1.086 167 A CA -0.209 51.822 52.037 -0.011 0.000 0.665 167 A CB 2.204 21.183 19.000 -0.035 0.000 1.279 167 A HN -0.281 7.946 8.150 0.201 0.043 0.423 168 H N -3.286 115.637 119.070 -0.245 0.000 3.385 168 H HA 0.186 4.715 4.556 -0.046 0.000 0.205 168 H C 0.048 175.283 175.328 -0.155 0.000 1.317 168 H CA -1.127 54.847 56.048 -0.124 0.000 1.289 168 H CB -0.079 29.652 29.762 -0.053 0.000 2.427 168 H HN 0.558 8.806 8.280 -0.055 0.000 0.522 169 G N 2.654 111.278 108.800 -0.293 0.000 4.982 169 G HA2 -0.543 3.295 3.960 -0.203 0.000 0.351 169 G HA3 -0.543 3.284 3.960 -0.222 0.000 0.351 169 G C -0.019 174.601 174.900 -0.465 0.000 1.462 169 G CA 1.230 46.154 45.100 -0.294 0.000 1.248 169 G HN 0.097 8.283 8.290 -0.174 0.000 0.842 170 D N 2.748 122.765 120.400 -0.639 0.000 2.429 170 D HA -0.067 4.342 4.640 -0.386 0.000 0.233 170 D C 0.238 176.227 176.300 -0.518 0.000 1.202 170 D CA 1.540 55.197 54.000 -0.572 0.000 0.879 170 D CB 0.208 40.676 40.800 -0.553 0.000 1.212 170 D HN -0.149 7.831 8.370 -0.600 0.030 0.465 171 F N -4.036 115.598 119.950 -0.528 0.000 1.516 171 F HA -0.350 3.965 4.527 -0.354 0.000 0.136 171 F C -0.479 175.058 175.800 -0.437 0.000 0.141 171 F CA 1.234 58.941 58.000 -0.487 0.000 0.435 171 F CB 0.126 38.774 39.000 -0.587 0.000 1.689 171 F HN 0.163 8.123 8.300 -0.566 0.000 0.618 172 H N -1.999 117.070 119.070 -0.001 0.000 2.689 172 H HA -0.196 4.310 4.556 -0.083 0.000 0.290 172 H C -0.505 174.783 175.328 -0.068 0.000 1.089 172 H CA -0.875 55.146 56.048 -0.045 0.000 1.194 172 H CB -1.716 28.042 29.762 -0.006 0.000 1.289 172 H HN 0.163 8.186 8.280 -0.428 0.000 0.616 173 A N -1.489 121.184 122.820 -0.244 0.000 2.435 173 A HA -0.354 3.595 4.320 -0.618 0.000 0.686 173 A C -1.325 176.165 177.584 -0.157 0.000 0.138 173 A CA 0.741 52.590 52.037 -0.312 0.000 0.025 173 A CB -0.136 18.803 19.000 -0.100 0.000 3.974 173 A HN -0.853 6.930 8.150 -0.342 0.162 0.548 174 F N -0.288 119.735 119.950 0.122 0.000 2.553 174 F HA -0.115 4.480 4.527 0.113 0.000 0.356 174 F C 1.535 177.431 175.800 0.159 0.000 1.142 174 F CA -0.064 58.009 58.000 0.121 0.000 1.322 174 F CB -0.053 38.996 39.000 0.083 0.000 1.126 174 F HN 0.022 7.631 8.300 -1.151 0.000 0.599 175 D N 0.950 121.564 120.400 0.356 0.000 2.269 175 D HA -0.156 4.603 4.640 0.197 0.000 0.208 175 D C 0.389 176.802 176.300 0.189 0.000 0.963 175 D CA 1.425 55.561 54.000 0.227 0.000 0.864 175 D CB 0.542 41.450 40.800 0.181 0.000 0.936 175 D HN 0.444 9.049 8.370 0.392 0.000 0.505 176 G N -1.370 107.559 108.800 0.216 0.000 2.270 176 G HA2 -0.275 4.106 3.960 0.192 0.000 0.268 176 G HA3 -0.275 3.765 3.960 0.134 0.000 0.268 176 G C -2.188 172.786 174.900 0.123 0.000 1.312 176 G CA -0.517 44.683 45.100 0.166 0.000 1.050 176 G HN -0.682 7.741 8.290 0.270 0.030 0.474 177 K N 2.120 122.575 120.400 0.092 0.000 2.383 177 K HA -0.166 4.186 4.320 0.054 0.000 0.286 177 K C 0.632 177.258 176.600 0.044 0.000 1.051 177 K CA 0.674 56.997 56.287 0.060 0.000 0.974 177 K CB 0.249 32.780 32.500 0.053 0.000 0.968 177 K HN 0.006 8.288 8.250 0.094 0.025 0.475 178 G N 4.734 113.550 108.800 0.028 0.000 2.422 178 G HA2 -0.270 3.691 3.960 0.002 0.000 0.607 178 G HA3 -0.270 3.704 3.960 0.024 0.000 0.607 178 G C -1.013 173.909 174.900 0.037 0.000 1.270 178 G CA -1.114 43.998 45.100 0.021 0.000 0.992 178 G HN -0.206 8.095 8.290 0.018 0.000 0.499 179 G N 1.169 109.989 108.800 0.033 0.000 2.686 179 G HA2 -0.389 3.593 3.960 0.037 0.000 0.329 179 G HA3 -0.389 3.609 3.960 0.064 0.000 0.329 179 G C -0.400 174.530 174.900 0.050 0.000 1.187 179 G CA 0.568 45.696 45.100 0.047 0.000 0.965 179 G HN 0.006 8.309 8.290 0.022 0.000 0.549 180 I N 4.267 124.880 120.570 0.073 0.000 2.662 180 I HA -0.006 4.206 4.170 0.070 0.000 0.291 180 I C -0.045 176.100 176.117 0.048 0.000 1.046 180 I CA -0.552 60.792 61.300 0.074 0.000 1.361 180 I CB 0.863 38.927 38.000 0.108 0.000 1.429 180 I HN -0.084 8.182 8.210 0.093 0.000 0.558 181 L N 0.478 121.730 121.223 0.049 0.000 2.672 181 L HA 0.166 4.535 4.340 0.049 0.000 0.236 181 L C -1.057 175.844 176.870 0.051 0.000 1.092 181 L CA -0.028 54.850 54.840 0.063 0.000 0.887 181 L CB 0.650 42.758 42.059 0.081 0.000 1.168 181 L HN 0.211 8.479 8.230 0.063 0.000 0.502 182 A N -4.235 118.569 122.820 -0.026 0.000 2.586 182 A HA 0.155 4.271 4.320 -0.339 0.000 0.290 182 A C -2.215 175.283 177.584 -0.143 0.000 1.086 182 A CA -0.685 51.213 52.037 -0.230 0.000 0.665 182 A CB 2.149 20.933 19.000 -0.359 0.000 1.279 182 A HN -0.722 7.442 8.150 0.023 0.000 0.423 183 H N -1.946 116.934 119.070 -0.317 0.000 2.985 183 H HA 0.257 4.783 4.556 -0.050 0.000 0.360 183 H C -2.354 172.904 175.328 -0.118 0.000 1.221 183 H CA -0.867 55.084 56.048 -0.162 0.000 1.121 183 H CB 2.370 31.996 29.762 -0.227 0.000 1.854 183 H HN 0.247 8.045 8.280 -0.802 0.000 0.551 184 A N 0.924 123.902 122.820 0.264 0.000 2.485 184 A HA 0.181 4.634 4.320 0.220 0.000 0.285 184 A C -2.122 175.712 177.584 0.417 0.000 1.045 184 A CA -0.218 51.979 52.037 0.266 0.000 0.792 184 A CB 1.767 20.851 19.000 0.141 0.000 1.307 184 A HN -0.031 8.335 8.150 0.360 0.000 0.406 185 F N 4.472 124.664 119.950 0.403 0.000 2.378 185 F HA 0.123 4.792 4.527 0.237 0.000 0.325 185 F C 0.180 176.078 175.800 0.164 0.000 1.097 185 F CA -1.198 56.974 58.000 0.286 0.000 1.079 185 F CB 2.831 42.015 39.000 0.305 0.000 1.240 185 F HN 0.230 8.967 8.300 0.728 0.000 0.519 186 G N 2.515 110.555 108.800 -1.266 0.000 2.148 186 G HA2 -0.164 3.563 3.960 -0.389 0.000 0.275 186 G HA3 -0.164 3.205 3.960 -0.986 0.000 0.275 186 G C -1.887 173.030 174.900 0.028 0.000 0.979 186 G CA -1.147 43.541 45.100 -0.686 0.000 1.154 186 G HN 0.253 7.092 8.290 -2.417 0.000 0.377 187 P HA -0.032 4.639 4.420 0.418 0.000 0.279 187 P C -1.120 176.365 177.300 0.308 0.000 1.318 187 P CA -0.467 62.830 63.100 0.329 0.000 0.819 187 P CB -0.022 31.858 31.700 0.300 0.000 0.927 188 G N 3.257 112.175 108.800 0.197 0.000 3.827 188 G HA2 -0.036 3.265 3.960 -1.098 0.000 0.218 188 G HA3 -0.036 3.755 3.960 -0.282 0.000 0.218 188 G C -0.835 173.904 174.900 -0.269 0.000 0.892 188 G CA 0.134 45.033 45.100 -0.336 0.000 0.857 188 G HN -0.178 8.294 8.290 0.304 0.000 0.508 189 S N 2.460 118.183 115.700 0.040 0.000 2.646 189 S HA 0.290 4.743 4.470 -0.027 0.000 0.276 189 S C 1.126 175.766 174.600 0.067 0.000 1.222 189 S CA -0.663 57.570 58.200 0.056 0.000 1.014 189 S CB 1.357 64.662 63.200 0.175 0.000 0.991 189 S HN -0.830 7.597 8.310 0.196 0.000 0.533 190 G N 3.079 111.895 108.800 0.027 0.000 2.988 190 G HA2 -0.297 3.697 3.960 0.057 0.000 0.204 190 G HA3 -0.297 3.671 3.960 0.014 0.000 0.204 190 G C 1.056 175.980 174.900 0.039 0.000 1.378 190 G CA 1.860 46.981 45.100 0.035 0.000 0.781 190 G HN 0.397 8.690 8.290 0.007 0.000 0.738 191 I N 0.766 121.327 120.570 -0.016 0.000 2.967 191 I HA -0.075 4.256 4.170 0.009 -0.155 0.284 191 I C -0.728 175.296 176.117 -0.156 0.000 1.145 191 I CA -0.560 60.714 61.300 -0.043 0.000 1.704 191 I CB -0.784 37.181 38.000 -0.058 0.000 1.385 191 I HN 0.030 8.221 8.210 -0.030 0.000 0.673 192 G N 1.252 110.002 108.800 -0.083 0.000 2.831 192 G HA2 0.294 3.722 3.960 -0.887 0.000 0.200 192 G HA3 0.294 4.252 3.960 -0.003 0.000 0.200 192 G C -0.792 174.275 174.900 0.278 0.000 1.130 192 G CA 0.336 45.308 45.100 -0.213 0.000 0.678 192 G HN -0.311 7.909 8.290 0.044 0.096 0.795 193 G N -0.008 108.979 108.800 0.311 0.000 2.443 193 G HA2 -0.176 4.019 3.960 0.391 0.000 0.219 193 G HA3 -0.176 4.004 3.960 0.366 0.000 0.219 193 G C 0.598 175.611 174.900 0.188 0.000 1.131 193 G CA 0.665 45.962 45.100 0.329 0.000 0.775 193 G HN -0.673 7.776 8.290 0.265 0.000 0.547 194 D N 2.783 123.249 120.400 0.110 0.000 2.892 194 D HA -0.204 4.650 4.640 -0.045 -0.241 0.229 194 D C -0.464 175.681 176.300 -0.259 0.000 1.124 194 D CA 0.019 54.000 54.000 -0.032 0.000 1.060 194 D CB -2.548 38.254 40.800 0.004 0.000 1.182 194 D HN -0.241 8.183 8.370 0.127 0.022 0.439 195 A N -1.025 121.727 122.820 -0.114 0.000 2.364 195 A HA -0.193 4.369 4.320 0.404 0.000 0.258 195 A C -1.508 175.680 177.584 -0.661 0.000 1.131 195 A CA 1.128 53.115 52.037 -0.082 0.000 0.800 195 A CB 1.079 20.090 19.000 0.020 0.000 1.086 195 A HN 0.455 8.515 8.150 0.023 0.103 0.508 196 H N -5.861 113.179 119.070 -0.051 0.000 2.996 196 H HA 0.465 5.096 4.556 -0.095 -0.132 0.368 196 H C -1.240 173.851 175.328 -0.395 0.000 1.185 196 H CA -1.292 54.722 56.048 -0.057 0.000 1.160 196 H CB 3.224 33.123 29.762 0.229 0.000 1.820 196 H HN -0.105 8.009 8.280 -0.277 0.000 0.547 197 F N -0.280 119.367 119.950 -0.505 0.000 2.397 197 F HA 0.099 4.355 4.527 -0.451 0.000 0.331 197 F C -0.693 174.871 175.800 -0.394 0.000 1.090 197 F CA -0.806 56.916 58.000 -0.463 0.000 1.065 197 F CB 1.697 40.394 39.000 -0.505 0.000 1.184 197 F HN 0.413 8.635 8.300 -0.130 0.000 0.499 198 D N 2.357 122.570 120.400 -0.311 0.000 2.365 198 D HA 0.126 4.088 4.640 -1.131 0.000 0.237 198 D C -0.124 176.189 176.300 0.021 0.000 1.190 198 D CA 0.494 54.153 54.000 -0.568 0.000 0.867 198 D CB -0.102 40.313 40.800 -0.643 0.000 1.050 198 D HN 0.528 8.742 8.370 -0.260 0.000 0.491 199 E N 4.310 124.546 120.200 0.060 0.000 2.474 199 E HA -0.122 4.655 4.350 0.713 0.000 0.194 199 E C -0.171 176.612 176.600 0.305 0.000 1.041 199 E CA 0.105 56.707 56.400 0.336 0.000 0.874 199 E CB 0.707 30.521 29.700 0.190 0.000 0.914 199 E HN 0.310 8.613 8.360 -0.095 0.000 0.498 200 D N -2.243 118.245 120.400 0.148 0.000 2.332 200 D HA -0.245 4.502 4.640 0.179 0.000 0.209 200 D C 0.034 176.426 176.300 0.152 0.000 0.988 200 D CA 2.248 56.341 54.000 0.154 0.000 0.912 200 D CB 0.323 41.202 40.800 0.131 0.000 0.899 200 D HN 0.015 8.329 8.370 0.004 0.058 0.477 201 E N -2.705 117.586 120.200 0.153 0.000 2.330 201 E HA 0.110 4.491 4.350 0.052 0.000 0.256 201 E C -1.062 175.560 176.600 0.037 0.000 1.146 201 E CA -0.988 55.426 56.400 0.024 0.000 0.945 201 E CB 1.047 30.632 29.700 -0.191 0.000 1.182 201 E HN -0.710 7.715 8.360 0.242 0.080 0.480 202 F N 2.612 122.450 119.950 -0.187 0.000 2.371 202 F HA 0.179 4.738 4.527 0.054 0.000 0.363 202 F C -0.816 174.849 175.800 -0.226 0.000 1.122 202 F CA -0.001 57.943 58.000 -0.093 0.000 1.129 202 F CB 0.904 39.873 39.000 -0.052 0.000 1.173 202 F HN 0.121 8.440 8.300 0.032 0.000 0.489 203 W N 6.096 127.127 121.300 -0.449 0.000 2.497 203 W HA 0.240 4.866 4.660 -0.057 0.000 0.359 203 W C -0.779 175.521 176.519 -0.366 0.000 1.131 203 W CA -1.130 56.062 57.345 -0.255 0.000 1.280 203 W CB 2.028 31.387 29.460 -0.169 0.000 1.319 203 W HN 0.188 8.181 8.180 -0.311 0.000 0.626 204 T N 0.800 115.458 114.554 0.173 0.000 3.705 204 T HA 0.511 4.893 4.350 0.054 0.000 0.342 204 T C 0.688 175.502 174.700 0.189 0.000 1.043 204 T CA -0.196 61.988 62.100 0.140 0.000 1.071 204 T CB 2.206 71.213 68.868 0.232 0.000 1.124 204 T HN 0.292 8.733 8.240 0.335 0.000 0.467 205 T N 5.161 119.797 114.554 0.136 0.000 2.869 205 T HA -0.354 4.069 4.350 0.120 0.000 0.270 205 T C 0.015 174.797 174.700 0.136 0.000 1.082 205 T CA 2.807 64.978 62.100 0.118 0.000 1.123 205 T CB 0.056 68.963 68.868 0.066 0.000 0.856 205 T HN 0.399 8.695 8.240 0.092 0.000 0.499 206 H N 0.459 119.578 119.070 0.081 0.000 2.556 206 H HA -0.118 4.465 4.556 0.045 0.000 0.268 206 H C -0.803 174.589 175.328 0.108 0.000 0.996 206 H CA 0.644 56.737 56.048 0.075 0.000 1.157 206 H CB 0.046 29.855 29.762 0.078 0.000 1.355 206 H HN -0.035 8.356 8.280 0.266 0.048 0.597 207 S N -3.249 112.509 115.700 0.097 0.000 4.086 207 S HA -0.437 4.145 4.470 0.186 0.000 0.627 207 S C -0.181 174.574 174.600 0.258 0.000 1.963 207 S CA 1.665 59.951 58.200 0.143 0.000 4.120 207 S CB -1.041 62.150 63.200 -0.015 0.000 0.214 207 S HN -0.031 8.159 8.310 0.163 0.218 0.593 208 G N 4.149 113.162 108.800 0.354 0.000 4.610 208 G HA2 -0.463 3.579 3.960 0.138 0.000 0.323 208 G HA3 -0.463 3.629 3.960 0.221 0.000 0.323 208 G C 0.587 175.561 174.900 0.122 0.000 1.377 208 G CA 0.968 46.198 45.100 0.216 0.000 1.023 208 G HN -0.035 8.587 8.290 0.555 0.000 0.755 209 G N 4.193 113.072 108.800 0.130 0.000 2.474 209 G HA2 -0.165 3.798 3.960 0.005 0.000 0.157 209 G HA3 -0.165 3.826 3.960 0.052 0.000 0.157 209 G C -0.194 174.695 174.900 -0.019 0.000 1.720 209 G CA 0.184 45.307 45.100 0.038 0.000 0.931 209 G HN -0.066 8.319 8.290 0.190 0.018 0.376 210 T N 4.259 118.702 114.554 -0.185 0.000 2.781 210 T HA 0.023 4.333 4.350 -0.067 0.000 0.305 210 T C -1.301 173.437 174.700 0.062 0.000 1.001 210 T CA 0.087 62.043 62.100 -0.239 0.000 0.950 210 T CB -0.125 68.279 68.868 -0.774 0.000 0.955 210 T HN -0.126 7.933 8.240 -0.302 0.000 0.471 211 N N 7.389 126.250 118.700 0.268 0.000 2.452 211 N HA -0.160 4.808 4.740 0.379 0.000 0.266 211 N C 0.619 176.454 175.510 0.542 0.000 1.209 211 N CA 0.201 53.483 53.050 0.386 0.000 0.929 211 N CB 0.377 39.051 38.487 0.311 0.000 1.063 211 N HN 0.260 8.784 8.380 0.240 0.000 0.472 212 L N 4.235 125.799 121.223 0.569 0.000 2.341 212 L HA -0.186 4.450 4.340 0.492 0.000 0.214 212 L C 0.306 177.299 176.870 0.205 0.000 1.115 212 L CA 2.759 57.820 54.840 0.369 0.000 0.820 212 L CB 0.059 42.132 42.059 0.023 0.000 0.944 212 L HN 0.107 8.642 8.230 0.508 0.000 0.452 213 F N -0.541 119.468 119.950 0.099 0.000 2.053 213 F HA -0.346 4.130 4.527 -0.085 0.000 0.292 213 F C 0.898 176.710 175.800 0.019 0.000 1.125 213 F CA 3.808 61.804 58.000 -0.007 0.000 1.193 213 F CB -0.068 38.923 39.000 -0.015 0.000 0.996 213 F HN -0.441 8.076 8.300 0.404 0.025 0.470 214 L N -3.730 117.822 121.223 0.548 0.000 2.081 214 L HA -0.376 4.442 4.340 0.797 0.000 0.212 214 L C 2.338 179.410 176.870 0.335 0.000 1.080 214 L CA 3.771 58.954 54.840 0.572 0.000 0.754 214 L CB -0.610 41.800 42.059 0.584 0.000 0.893 214 L HN 0.192 8.757 8.230 0.559 0.000 0.433 215 T N 0.014 114.744 114.554 0.293 0.000 2.867 215 T HA -0.347 4.185 4.350 0.304 0.000 0.268 215 T C 1.413 176.204 174.700 0.153 0.000 1.057 215 T CA 4.352 66.619 62.100 0.278 0.000 1.136 215 T CB -0.259 68.834 68.868 0.375 0.000 0.874 215 T HN -0.755 7.674 8.240 0.334 0.012 0.466 216 A N 2.094 124.904 122.820 -0.017 0.000 1.859 216 A HA -0.301 3.949 4.320 -0.116 0.000 0.217 216 A C 1.897 179.336 177.584 -0.242 0.000 1.198 216 A CA 3.360 55.261 52.037 -0.227 0.000 0.629 216 A CB -1.164 17.501 19.000 -0.557 0.000 0.830 216 A HN -0.188 7.727 8.150 -0.015 0.226 0.446 217 V N -2.449 117.307 119.914 -0.263 0.000 2.469 217 V HA -0.630 3.495 4.120 0.009 0.000 0.251 217 V C 1.632 177.799 176.094 0.122 0.000 1.064 217 V CA 4.400 66.638 62.300 -0.102 0.000 1.066 217 V CB -0.376 31.292 31.823 -0.258 0.000 0.667 217 V HN -0.678 7.295 8.190 -0.363 0.000 0.461 218 H N 0.195 119.248 119.070 -0.028 0.000 2.299 218 H HA -0.424 4.126 4.556 -0.010 0.000 0.302 218 H C 1.992 177.145 175.328 -0.292 0.000 1.078 218 H CA 3.585 59.596 56.048 -0.062 0.000 1.323 218 H CB 0.451 30.208 29.762 -0.009 0.000 1.381 218 H HN -0.870 7.380 8.280 0.146 0.118 0.498 219 E N -1.425 118.524 120.200 -0.418 0.000 2.058 219 E HA -0.341 3.448 4.350 -0.935 0.000 0.194 219 E C 2.835 179.092 176.600 -0.572 0.000 0.997 219 E CA 2.801 58.849 56.400 -0.587 0.000 0.801 219 E CB -0.274 29.317 29.700 -0.183 0.000 0.746 219 E HN 0.089 8.381 8.360 -0.113 0.000 0.450 220 I N -2.040 118.311 120.570 -0.366 0.000 2.423 220 I HA -0.403 3.548 4.170 -0.364 0.000 0.254 220 I C 1.615 177.428 176.117 -0.505 0.000 1.151 220 I CA 3.062 64.111 61.300 -0.418 0.000 1.421 220 I CB -0.731 36.994 38.000 -0.458 0.000 1.079 220 I HN -0.002 8.044 8.210 -0.272 0.000 0.431 221 G N -1.565 107.015 108.800 -0.366 0.000 2.476 221 G HA2 -0.358 3.420 3.960 -0.303 0.000 0.218 221 G HA3 -0.358 3.618 3.960 -0.055 -0.048 0.218 221 G C 0.841 175.658 174.900 -0.138 0.000 1.164 221 G CA 2.413 47.380 45.100 -0.220 0.000 0.768 221 G HN -0.173 7.800 8.290 -0.284 0.147 0.560 222 H N 1.070 120.052 119.070 -0.148 0.000 2.423 222 H HA -0.207 4.313 4.556 -0.060 0.000 0.297 222 H C 2.875 178.138 175.328 -0.109 0.000 1.075 222 H CA 0.940 56.927 56.048 -0.102 0.000 1.342 222 H CB -0.142 29.560 29.762 -0.100 0.000 1.395 222 H HN -0.483 7.276 8.280 -0.864 0.002 0.530 223 S N 0.570 116.227 115.700 -0.073 0.000 2.365 223 S HA -0.275 4.205 4.470 0.017 0.000 0.225 223 S C 1.553 176.110 174.600 -0.073 0.000 1.039 223 S CA 3.073 61.231 58.200 -0.070 0.000 1.033 223 S CB 0.029 63.137 63.200 -0.153 0.000 0.887 223 S HN -0.664 7.414 8.310 -0.182 0.123 0.447 224 L N -0.871 120.241 121.223 -0.185 0.000 2.855 224 L HA 0.054 4.349 4.340 -0.075 0.000 0.245 224 L C -0.634 176.203 176.870 -0.056 0.000 1.276 224 L CA -0.934 53.821 54.840 -0.142 0.000 1.118 224 L CB -2.150 39.739 42.059 -0.284 0.000 1.444 224 L HN -0.655 7.392 8.230 -0.306 0.000 0.440 225 G N -1.709 107.082 108.800 -0.014 0.000 2.450 225 G HA2 -0.410 3.606 3.960 0.000 0.000 0.302 225 G HA3 -0.410 3.550 3.960 0.001 0.000 0.302 225 G C -0.314 174.595 174.900 0.015 0.000 0.957 225 G CA 1.045 46.146 45.100 0.002 0.000 1.005 225 G HN -0.436 7.725 8.290 -0.006 0.126 0.514 226 L N 0.696 121.941 121.223 0.037 0.000 2.312 226 L HA 0.089 4.472 4.340 0.072 0.000 0.287 226 L C 0.405 177.363 176.870 0.147 0.000 1.091 226 L CA -0.383 54.509 54.840 0.087 0.000 0.846 226 L CB 0.072 42.188 42.059 0.094 0.000 1.219 226 L HN -0.859 7.372 8.230 0.026 0.015 0.439 227 G N 5.088 113.945 108.800 0.096 0.000 2.680 227 G HA2 -0.171 3.775 3.960 -0.023 0.000 0.274 227 G HA3 -0.171 3.821 3.960 0.052 0.000 0.274 227 G C -1.005 174.053 174.900 0.263 0.000 1.292 227 G CA -0.364 44.784 45.100 0.080 0.000 1.007 227 G HN -0.141 8.190 8.290 0.069 0.000 0.578 228 H N -2.093 117.010 119.070 0.056 0.000 2.483 228 H HA 0.177 4.808 4.556 0.124 0.000 0.338 228 H C -0.085 175.288 175.328 0.075 0.000 1.152 228 H CA -0.530 55.569 56.048 0.085 0.000 1.264 228 H CB 1.498 31.302 29.762 0.069 0.000 1.510 228 H HN 0.170 8.520 8.280 0.117 0.000 0.530 229 S N 1.001 116.814 115.700 0.188 0.000 2.690 229 S HA 0.171 4.712 4.470 0.118 0.000 0.285 229 S C 0.331 174.996 174.600 0.108 0.000 1.135 229 S CA -1.039 57.236 58.200 0.125 0.000 1.020 229 S CB 0.976 64.236 63.200 0.100 0.000 1.159 229 S HN 0.171 8.574 8.310 0.155 0.000 0.534 230 S N -0.192 115.560 115.700 0.086 0.000 2.327 230 S HA -0.042 4.475 4.470 0.080 0.000 0.213 230 S C -0.283 174.369 174.600 0.086 0.000 1.032 230 S CA 2.006 60.253 58.200 0.078 0.000 0.960 230 S CB 0.499 63.737 63.200 0.063 0.000 0.900 230 S HN 0.084 8.441 8.310 0.079 0.000 0.469 231 D N -1.530 118.920 120.400 0.083 0.000 4.049 231 D HA 0.272 4.995 4.640 0.138 0.000 0.241 231 D C -2.170 174.169 176.300 0.065 0.000 1.472 231 D CA -0.202 53.860 54.000 0.102 0.000 0.879 231 D CB 0.528 41.395 40.800 0.110 0.000 1.386 231 D HN 0.075 8.487 8.370 0.071 0.000 0.813 232 P HA 0.131 4.561 4.420 0.017 0.000 0.228 232 P C -1.179 176.126 177.300 0.007 0.000 1.764 232 P CA -0.891 62.225 63.100 0.027 0.000 0.929 232 P CB -1.180 30.541 31.700 0.036 0.000 1.675 233 K N -3.470 116.923 120.400 -0.012 0.000 3.213 233 K HA -0.546 3.696 4.320 -0.129 0.000 0.266 233 K C -1.698 174.899 176.600 -0.004 0.000 0.911 233 K CA 0.425 56.679 56.287 -0.054 0.000 0.684 233 K CB -1.498 30.953 32.500 -0.081 0.000 1.402 233 K HN -0.404 7.747 8.250 -0.004 0.096 0.465 234 A N -3.921 118.905 122.820 0.011 0.000 2.302 234 A HA 0.104 4.427 4.320 -0.110 -0.069 0.285 234 A C 1.058 178.534 177.584 -0.181 0.000 1.105 234 A CA -0.941 51.057 52.037 -0.065 0.000 0.816 234 A CB 1.317 20.315 19.000 -0.004 0.000 1.067 234 A HN -0.498 7.679 8.150 0.055 0.006 0.489 235 V N 1.925 121.551 119.914 -0.480 0.000 2.909 235 V HA -0.371 2.633 4.120 -1.862 0.000 0.265 235 V C 0.575 176.515 176.094 -0.256 0.000 1.128 235 V CA 2.340 64.150 62.300 -0.817 0.000 1.149 235 V CB 0.080 31.545 31.823 -0.598 0.000 0.725 235 V HN 0.625 8.885 8.190 -0.412 -0.317 0.511 236 M N -0.092 119.434 119.600 -0.122 0.000 2.077 236 M HA -0.268 3.865 4.480 -0.577 0.000 0.261 236 M C 0.207 176.395 176.300 -0.188 0.000 1.070 236 M CA 1.669 56.829 55.300 -0.234 0.000 1.125 236 M CB -0.262 32.283 32.600 -0.092 0.000 1.339 236 M HN -0.477 7.657 8.290 -0.083 0.106 0.409 237 F N 2.380 122.256 119.950 -0.125 0.000 2.613 237 F HA -0.168 4.326 4.527 -0.054 0.000 0.373 237 F C -1.981 173.819 175.800 -0.000 0.000 1.085 237 F CA -0.994 56.983 58.000 -0.039 0.000 1.309 237 F CB 0.086 39.106 39.000 0.033 0.000 0.986 237 F HN -0.513 7.888 8.300 0.169 0.000 0.592 238 P HA -0.097 4.264 4.420 -0.097 0.000 0.260 238 P C -1.096 176.334 177.300 0.217 0.000 1.207 238 P CA 0.669 63.651 63.100 -0.197 0.000 0.780 238 P CB -0.442 31.029 31.700 -0.383 0.000 0.789 239 T N -1.419 113.302 114.554 0.280 0.000 3.803 239 T HA -0.416 4.134 4.350 0.333 0.000 0.376 239 T C 0.710 175.611 174.700 0.335 0.000 0.761 239 T CA 1.118 63.405 62.100 0.313 0.000 1.962 239 T CB -1.790 67.204 68.868 0.211 0.000 1.780 239 T HN 0.037 8.406 8.240 0.216 0.000 0.771 240 Y N -1.649 118.825 120.300 0.290 0.000 2.102 240 Y HA -0.471 4.121 4.550 0.071 0.000 0.280 240 Y C -1.224 174.680 175.900 0.007 0.000 1.178 240 Y CA 2.233 60.410 58.100 0.129 0.000 1.146 240 Y CB -0.785 37.712 38.460 0.061 0.000 0.968 240 Y HN -0.600 8.191 8.280 0.852 0.000 0.504 241 K N -1.774 117.771 120.400 -1.424 0.000 2.992 241 K HA 0.140 4.151 4.320 -0.515 0.000 0.178 241 K C -1.698 174.523 176.600 -0.632 0.000 1.122 241 K CA -1.223 54.454 56.287 -1.016 0.000 0.926 241 K CB -0.486 31.279 32.500 -1.224 0.000 1.121 241 K HN -0.400 6.537 8.250 -2.189 0.000 0.610 242 Y N 3.780 123.873 120.300 -0.345 0.000 2.815 242 Y HA -0.291 4.197 4.550 -0.104 0.000 0.346 242 Y C -1.373 174.428 175.900 -0.165 0.000 1.267 242 Y CA 1.261 59.262 58.100 -0.165 0.000 1.604 242 Y CB -0.117 38.295 38.460 -0.080 0.000 1.218 242 Y HN -0.392 7.859 8.280 -0.048 0.000 0.527 243 V N 1.978 121.477 119.914 -0.691 0.000 3.242 243 V HA 0.260 4.003 4.120 -0.628 0.000 0.298 243 V C -1.847 173.944 176.094 -0.504 0.000 1.352 243 V CA -2.623 59.333 62.300 -0.573 0.000 1.052 243 V CB 3.768 35.386 31.823 -0.340 0.000 1.101 243 V HN -0.627 7.230 8.190 -0.555 0.000 0.446 244 D N -0.828 119.334 120.400 -0.396 0.000 2.243 244 D HA -0.101 4.332 4.640 -0.344 0.000 0.237 244 D C 1.684 177.781 176.300 -0.337 0.000 1.364 244 D CA 0.808 54.613 54.000 -0.324 0.000 0.927 244 D CB 1.406 42.062 40.800 -0.240 0.000 1.216 244 D HN -0.448 7.713 8.370 -0.348 0.000 0.517 245 I N -5.786 114.545 120.570 -0.398 0.000 2.584 245 I HA -0.072 3.318 4.170 -1.301 0.000 0.255 245 I C 0.479 176.241 176.117 -0.592 0.000 1.145 245 I CA 2.141 62.943 61.300 -0.829 0.000 1.462 245 I CB 0.231 37.826 38.000 -0.675 0.000 1.102 245 I HN 0.306 8.340 8.210 -0.292 0.000 0.433 246 N N -1.726 116.808 118.700 -0.276 0.000 2.463 246 N HA -0.042 4.630 4.740 -0.113 0.000 0.181 246 N C 0.409 175.857 175.510 -0.103 0.000 1.078 246 N CA 2.033 55.001 53.050 -0.138 0.000 0.902 246 N CB 0.462 38.904 38.487 -0.075 0.000 0.970 246 N HN -0.646 7.816 8.380 -0.237 -0.224 0.451 247 T N -5.955 108.516 114.554 -0.138 0.000 3.086 247 T HA -0.058 4.240 4.350 -0.086 0.000 0.250 247 T C -0.674 173.965 174.700 -0.102 0.000 1.074 247 T CA -0.956 61.075 62.100 -0.115 0.000 0.988 247 T CB -0.065 68.714 68.868 -0.149 0.000 0.988 247 T HN -0.442 7.522 8.240 -0.195 0.160 0.530 248 F N 4.686 124.492 119.950 -0.241 0.000 2.612 248 F HA -0.341 4.118 4.527 -0.112 0.000 0.389 248 F C -1.070 174.707 175.800 -0.039 0.000 1.055 248 F CA 2.142 60.055 58.000 -0.146 0.000 1.232 248 F CB 0.189 39.065 39.000 -0.206 0.000 1.044 248 F HN -1.044 7.024 8.300 -0.076 0.187 0.560 249 R N 7.313 127.410 120.500 -0.672 0.000 2.584 249 R HA 0.284 4.542 4.340 -0.136 0.000 0.276 249 R C -1.562 174.476 176.300 -0.436 0.000 1.046 249 R CA -1.121 54.762 56.100 -0.362 0.000 0.906 249 R CB 3.531 33.720 30.300 -0.186 0.000 1.215 249 R HN 0.152 7.844 8.270 -0.964 0.000 0.449 250 L N 1.261 122.352 121.223 -0.220 0.000 2.454 250 L HA 0.147 4.378 4.340 -0.181 0.000 0.256 250 L C -0.056 176.769 176.870 -0.075 0.000 1.136 250 L CA -0.229 54.526 54.840 -0.141 0.000 0.804 250 L CB 0.678 42.688 42.059 -0.082 0.000 1.181 250 L HN 0.106 8.274 8.230 -0.104 0.000 0.469 251 S N 0.140 115.811 115.700 -0.049 0.000 2.718 251 S HA 0.178 4.627 4.470 -0.036 0.000 0.300 251 S C 0.251 174.832 174.600 -0.031 0.000 1.117 251 S CA -0.590 57.591 58.200 -0.031 0.000 1.002 251 S CB 2.167 65.362 63.200 -0.009 0.000 1.092 251 S HN -0.060 8.210 8.310 -0.067 0.000 0.542 252 A N 0.673 123.478 122.820 -0.024 0.000 2.067 252 A HA -0.140 4.170 4.320 -0.017 0.000 0.219 252 A C 1.020 178.597 177.584 -0.010 0.000 1.158 252 A CA 2.492 54.519 52.037 -0.017 0.000 0.661 252 A CB -0.058 18.933 19.000 -0.015 0.000 0.801 252 A HN 0.528 8.663 8.150 -0.025 0.000 0.452 253 D N -2.393 117.999 120.400 -0.012 0.000 2.137 253 D HA -0.249 4.393 4.640 0.003 0.000 0.202 253 D C 1.188 177.488 176.300 -0.001 0.000 0.970 253 D CA 3.073 57.071 54.000 -0.004 0.000 0.837 253 D CB -0.542 40.254 40.800 -0.008 0.000 0.981 253 D HN 0.004 8.327 8.370 -0.017 0.037 0.475 254 D N -1.120 119.268 120.400 -0.021 0.000 2.264 254 D HA -0.138 4.495 4.640 -0.013 0.000 0.208 254 D C 1.642 177.934 176.300 -0.012 0.000 0.966 254 D CA 2.361 56.342 54.000 -0.032 0.000 0.864 254 D CB -0.035 40.706 40.800 -0.098 0.000 0.933 254 D HN 0.087 8.360 8.370 -0.029 0.080 0.499 255 I N -1.567 118.996 120.570 -0.011 0.000 2.876 255 I HA -0.267 3.905 4.170 0.003 0.000 0.264 255 I C 1.180 177.312 176.117 0.025 0.000 1.204 255 I CA 2.380 63.681 61.300 0.002 0.000 1.485 255 I CB 0.062 38.057 38.000 -0.009 0.000 1.103 255 I HN -0.593 7.465 8.210 -0.017 0.142 0.446 256 R N -1.744 118.771 120.500 0.025 0.000 2.276 256 R HA -0.152 4.209 4.340 0.035 0.000 0.203 256 R C 0.848 177.182 176.300 0.058 0.000 1.017 256 R CA 1.777 57.900 56.100 0.037 0.000 1.010 256 R CB -0.438 29.880 30.300 0.030 0.000 0.900 256 R HN -0.712 7.408 8.270 0.017 0.159 0.469 257 G N -2.466 106.375 108.800 0.068 0.000 2.447 257 G HA2 -0.016 3.997 3.960 0.089 0.000 0.211 257 G HA3 -0.016 4.004 3.960 0.100 0.000 0.211 257 G C 1.072 176.046 174.900 0.123 0.000 1.184 257 G CA 0.179 45.336 45.100 0.095 0.000 0.813 257 G HN -0.915 7.236 8.290 0.056 0.173 0.540 258 I N 2.967 123.623 120.570 0.143 0.000 2.252 258 I HA -0.375 3.925 4.170 0.216 0.000 0.245 258 I C 1.197 177.402 176.117 0.147 0.000 1.102 258 I CA 1.957 63.372 61.300 0.191 0.000 1.385 258 I CB 0.203 38.355 38.000 0.253 0.000 1.064 258 I HN -0.824 7.458 8.210 0.121 0.000 0.414 259 Q N -1.473 118.390 119.800 0.104 0.000 2.344 259 Q HA -0.398 3.980 4.340 0.062 0.000 0.212 259 Q C 2.345 178.412 176.000 0.112 0.000 0.991 259 Q CA 2.812 58.660 55.803 0.076 0.000 0.897 259 Q CB -0.748 28.012 28.738 0.036 0.000 0.915 259 Q HN -0.098 8.225 8.270 0.089 0.000 0.438 260 S N 0.748 116.520 115.700 0.120 0.000 2.488 260 S HA -0.251 4.297 4.470 0.130 0.000 0.246 260 S C 0.946 175.636 174.600 0.151 0.000 0.992 260 S CA 2.789 61.066 58.200 0.128 0.000 0.963 260 S CB -0.556 62.710 63.200 0.110 0.000 0.754 260 S HN -0.446 7.755 8.310 0.115 0.178 0.519 261 L N -1.833 119.487 121.223 0.161 0.000 2.477 261 L HA 0.034 4.468 4.340 0.156 0.000 0.220 261 L C 0.470 177.495 176.870 0.258 0.000 1.106 261 L CA 0.469 55.414 54.840 0.176 0.000 0.851 261 L CB 0.859 43.014 42.059 0.160 0.000 0.994 261 L HN -0.108 8.019 8.230 0.150 0.193 0.462 262 Y N -2.229 118.112 120.300 0.069 0.000 4.729 262 Y HA -0.437 4.169 4.550 0.054 -0.024 0.239 262 Y C -0.084 175.851 175.900 0.059 0.000 1.043 262 Y CA 0.142 58.277 58.100 0.057 0.000 2.045 262 Y CB -1.817 36.671 38.460 0.047 0.000 1.599 262 Y HN 0.317 8.507 8.280 0.192 0.205 0.655 263 G N 0.000 108.851 108.800 0.086 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 263 G CA 0.000 45.140 45.100 0.067 0.000 0.502 263 G HN 0.000 8.317 8.290 0.115 0.042 0.925