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 2kid_1_A DATA FIRST_RESID 59 DATA SEQUENCE MQAKPQIPKD KSKVAGYIEI PDADIKEPVY PGPATPEQLN RGVSFAEENE DATA SEQUENCE SLDDQNISIA GHTFIDRPNY QFTNLKAAKK GSMVYFKVGN ETRKYKMTSI DATA SEQUENCE RDVKPTDVGV LDEQKGKDKQ LTLITCDDYN EKTGVWEKRK IFVATEVK 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 59 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 59 M C 0.000 176.299 176.300 -0.001 0.000 1.140 59 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 59 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 60 Q N 1.699 121.498 119.800 -0.001 0.000 2.651 60 Q HA 0.043 4.381 4.340 -0.003 0.000 0.224 60 Q C -0.608 175.391 176.000 -0.002 0.000 1.094 60 Q CA 0.073 55.875 55.803 -0.002 0.000 1.018 60 Q CB 0.679 29.415 28.738 -0.002 0.000 1.292 60 Q HN -0.095 8.174 8.270 -0.001 0.000 0.588 61 A N 1.000 123.818 122.820 -0.003 0.000 2.448 61 A HA -0.068 4.252 4.320 -0.001 0.000 0.239 61 A C -1.177 176.409 177.584 0.002 0.000 1.080 61 A CA 0.724 52.760 52.037 -0.001 0.000 0.779 61 A CB 0.384 19.381 19.000 -0.005 0.000 1.026 61 A HN 0.321 8.468 8.150 -0.005 0.000 0.499 62 K N -0.989 119.414 120.400 0.005 0.000 3.050 62 K HA 0.225 4.551 4.320 0.010 0.000 0.185 62 K C -2.933 173.676 176.600 0.015 0.000 1.147 62 K CA -2.433 53.859 56.287 0.009 0.000 0.916 62 K CB 0.269 32.773 32.500 0.008 0.000 1.119 62 K HN -0.002 8.251 8.250 0.005 0.000 0.605 63 P HA -0.052 4.385 4.420 0.028 0.000 0.271 63 P C -1.245 176.079 177.300 0.039 0.000 1.216 63 P CA 0.240 63.359 63.100 0.031 0.000 0.771 63 P CB 0.636 32.359 31.700 0.038 0.000 0.864 64 Q N 0.316 120.142 119.800 0.043 0.000 2.313 64 Q HA 0.183 4.549 4.340 0.044 0.000 0.260 64 Q C -0.385 175.648 176.000 0.055 0.000 0.972 64 Q CA -1.291 54.538 55.803 0.043 0.000 0.886 64 Q CB 1.765 30.520 28.738 0.028 0.000 1.373 64 Q HN -0.088 8.207 8.270 0.041 0.000 0.416 65 I N 4.226 124.842 120.570 0.077 0.000 3.022 65 I HA -0.147 4.092 4.170 0.116 0.000 0.290 65 I C -0.296 175.856 176.117 0.059 0.000 1.212 65 I CA -0.089 61.271 61.300 0.101 0.000 1.377 65 I CB -1.066 37.021 38.000 0.145 0.000 1.417 65 I HN 0.267 8.519 8.210 0.070 0.000 0.540 66 P HA 0.192 4.626 4.420 0.024 0.000 0.323 66 P C -1.023 176.290 177.300 0.023 0.000 1.309 66 P CA -1.024 62.091 63.100 0.024 0.000 0.739 66 P CB 0.978 32.686 31.700 0.013 0.000 1.454 67 K N -1.754 118.656 120.400 0.016 0.000 2.426 67 K HA -0.108 4.225 4.320 0.021 0.000 0.193 67 K C 0.424 177.032 176.600 0.013 0.000 1.028 67 K CA 0.890 57.187 56.287 0.017 0.000 1.047 67 K CB -0.093 32.415 32.500 0.014 0.000 0.821 67 K HN 0.059 8.317 8.250 0.013 0.000 0.513 68 D N 0.519 120.922 120.400 0.006 0.000 2.767 68 D HA -0.050 4.595 4.640 0.008 0.000 0.231 68 D C 0.152 176.453 176.300 0.001 0.000 1.105 68 D CA 0.212 54.212 54.000 0.000 0.000 1.024 68 D CB -1.804 38.987 40.800 -0.015 0.000 1.123 68 D HN -0.118 8.198 8.370 0.003 0.056 0.470 69 K N -0.064 120.349 120.400 0.021 0.000 2.444 69 K HA -0.385 3.956 4.320 0.035 0.000 0.200 69 K C -0.077 176.578 176.600 0.091 0.000 1.045 69 K CA 2.465 58.777 56.287 0.043 0.000 0.934 69 K CB -0.497 32.029 32.500 0.042 0.000 0.756 69 K HN 0.263 8.449 8.250 0.021 0.077 0.477 70 S N -3.388 112.354 115.700 0.070 0.000 2.558 70 S HA -0.002 4.616 4.470 0.246 0.000 0.217 70 S C -0.345 174.300 174.600 0.075 0.000 0.975 70 S CA 0.381 58.665 58.200 0.141 0.000 0.912 70 S CB 0.319 63.567 63.200 0.079 0.000 0.776 70 S HN -0.171 8.063 8.310 0.037 0.099 0.526 71 K N 0.531 120.858 120.400 -0.122 0.000 2.130 71 K HA 0.163 4.329 4.320 -0.257 0.000 0.268 71 K C -0.269 175.875 176.600 -0.761 0.000 0.983 71 K CA -1.201 54.898 56.287 -0.313 0.000 0.893 71 K CB 1.097 33.496 32.500 -0.169 0.000 1.066 71 K HN 0.070 8.075 8.250 -0.077 0.198 0.450 72 V N -1.567 117.775 119.914 -0.954 0.000 2.585 72 V HA -0.117 3.099 4.120 -1.641 -0.081 0.296 72 V C -0.642 175.131 176.094 -0.536 0.000 1.035 72 V CA -0.223 61.420 62.300 -1.095 0.000 1.084 72 V CB -0.292 30.976 31.823 -0.925 0.000 0.953 72 V HN 0.107 7.910 8.190 -0.645 0.000 0.483 73 A N 4.881 127.472 122.820 -0.383 0.000 2.167 73 A HA -0.071 4.213 4.320 -0.061 0.000 0.214 73 A C -0.838 176.762 177.584 0.026 0.000 1.151 73 A CA 1.240 53.237 52.037 -0.066 0.000 0.735 73 A CB 0.739 19.841 19.000 0.170 0.000 0.802 73 A HN 1.205 8.957 8.150 -0.482 0.109 0.467 74 G N -5.638 103.096 108.800 -0.109 0.000 2.356 74 G HA2 0.347 4.396 3.960 0.147 0.000 0.281 74 G HA3 0.347 4.578 3.960 0.293 -0.094 0.281 74 G C -3.017 171.737 174.900 -0.243 0.000 1.246 74 G CA 0.577 45.710 45.100 0.055 0.000 0.889 74 G HN -0.753 7.288 8.290 -0.332 0.050 0.486 75 Y N -3.422 117.004 120.300 0.210 0.000 2.644 75 Y HA 0.638 5.353 4.550 0.122 -0.092 0.338 75 Y C -1.810 174.259 175.900 0.282 0.000 1.119 75 Y CA -0.684 57.517 58.100 0.169 0.000 1.060 75 Y CB 5.351 43.862 38.460 0.087 0.000 1.294 75 Y HN 0.966 9.397 8.280 0.477 0.136 0.472 76 I N -1.239 119.555 120.570 0.374 0.000 2.752 76 I HA 0.467 5.027 4.170 0.430 -0.132 0.295 76 I C -2.629 173.641 176.117 0.255 0.000 1.219 76 I CA -1.447 60.055 61.300 0.337 0.000 1.030 76 I CB 4.327 42.484 38.000 0.261 0.000 1.259 76 I HN 1.083 9.381 8.210 0.322 0.105 0.423 77 E N 4.552 124.915 120.200 0.271 0.000 2.430 77 E HA 0.742 5.246 4.350 0.171 -0.051 0.279 77 E C -1.932 174.825 176.600 0.260 0.000 1.003 77 E CA -1.875 54.651 56.400 0.209 0.000 0.801 77 E CB 4.415 34.199 29.700 0.140 0.000 1.313 77 E HN 0.036 8.597 8.360 0.334 0.000 0.459 78 I N -2.105 118.592 120.570 0.212 0.000 2.586 78 I HA 0.683 5.049 4.170 0.327 0.000 0.288 78 I C -2.179 174.039 176.117 0.168 0.000 1.147 78 I CA -2.897 58.545 61.300 0.237 0.000 1.047 78 I CB 3.165 41.297 38.000 0.220 0.000 1.244 78 I HN 0.334 8.641 8.210 0.162 0.000 0.429 79 P HA -0.019 4.441 4.420 0.066 0.000 0.217 79 P C 0.279 177.636 177.300 0.095 0.000 1.154 79 P CA 2.276 65.436 63.100 0.101 0.000 0.841 79 P CB 0.413 32.172 31.700 0.097 0.000 0.788 80 D N -0.509 119.956 120.400 0.109 0.000 2.264 80 D HA -0.134 4.547 4.640 0.068 0.000 0.208 80 D C 0.460 176.808 176.300 0.080 0.000 0.966 80 D CA 2.577 56.626 54.000 0.082 0.000 0.864 80 D CB -0.713 40.133 40.800 0.077 0.000 0.933 80 D HN 0.414 8.867 8.370 0.138 0.000 0.499 81 A N -3.919 118.961 122.820 0.101 0.000 2.229 81 A HA -0.039 4.336 4.320 0.092 0.000 0.211 81 A C -0.591 177.053 177.584 0.100 0.000 1.193 81 A CA -0.005 52.096 52.037 0.107 0.000 0.879 81 A CB 0.993 20.079 19.000 0.144 0.000 0.911 81 A HN -0.289 7.780 8.150 0.118 0.152 0.492 82 D N -2.282 118.173 120.400 0.091 0.000 2.718 82 D HA -0.338 4.348 4.640 0.062 -0.009 0.242 82 D C -1.536 174.810 176.300 0.076 0.000 1.123 82 D CA 1.356 55.399 54.000 0.072 0.000 0.690 82 D CB -1.686 39.149 40.800 0.059 0.000 1.059 82 D HN -0.132 8.101 8.370 0.096 0.195 0.429 83 I N -2.213 118.412 120.570 0.092 0.000 2.785 83 I HA 0.224 4.430 4.170 0.061 0.000 0.302 83 I C -1.932 174.230 176.117 0.075 0.000 1.069 83 I CA -1.119 60.229 61.300 0.081 0.000 1.045 83 I CB 4.048 42.113 38.000 0.109 0.000 1.236 83 I HN -0.334 7.941 8.210 0.108 0.000 0.429 84 K N 5.197 125.626 120.400 0.048 0.000 2.690 84 K HA 0.438 5.018 4.320 0.098 -0.201 0.264 84 K C -1.963 174.669 176.600 0.054 0.000 1.040 84 K CA -0.250 56.075 56.287 0.064 0.000 0.946 84 K CB 1.366 33.892 32.500 0.043 0.000 1.268 84 K HN 0.291 8.556 8.250 0.024 0.000 0.473 85 E N 4.400 124.643 120.200 0.072 0.000 2.446 85 E HA 0.632 5.012 4.350 0.050 0.000 0.276 85 E C -2.582 174.084 176.600 0.111 0.000 0.969 85 E CA -3.589 52.831 56.400 0.034 0.000 0.800 85 E CB 1.914 31.531 29.700 -0.139 0.000 1.341 85 E HN 0.615 9.035 8.360 0.100 0.000 0.460 86 P HA 0.197 4.304 4.420 -0.670 -0.089 0.274 86 P C -1.568 175.601 177.300 -0.218 0.000 1.256 86 P CA -0.569 62.372 63.100 -0.265 0.000 0.795 86 P CB 0.952 32.553 31.700 -0.166 0.000 1.038 87 V N -1.430 118.266 119.914 -0.364 0.000 2.357 87 V HA 0.275 4.414 4.120 -0.206 -0.143 0.281 87 V C -0.980 174.864 176.094 -0.418 0.000 1.015 87 V CA -1.897 60.244 62.300 -0.264 0.000 0.827 87 V CB 0.458 32.232 31.823 -0.080 0.000 1.018 87 V HN 0.543 8.270 8.190 -0.681 0.055 0.432 88 Y N 7.788 127.779 120.300 -0.514 0.000 2.354 88 Y HA 0.433 4.767 4.550 -0.360 0.000 0.322 88 Y C -1.335 174.131 175.900 -0.723 0.000 1.253 88 Y CA -1.749 56.072 58.100 -0.465 0.000 1.272 88 Y CB 1.568 39.835 38.460 -0.323 0.000 1.255 88 Y HN -0.249 7.967 8.280 -0.107 0.000 0.500 89 P HA -0.050 4.234 4.420 -0.226 0.000 0.269 89 P C -0.764 176.483 177.300 -0.088 0.000 1.209 89 P CA -0.148 62.843 63.100 -0.182 0.000 0.776 89 P CB 0.891 32.618 31.700 0.046 0.000 0.876 90 G N 0.608 109.493 108.800 0.140 0.000 2.699 90 G HA2 -0.056 4.031 3.960 0.044 0.000 0.246 90 G HA3 -0.056 4.233 3.960 0.218 -0.199 0.246 90 G C -1.943 173.000 174.900 0.071 0.000 1.219 90 G CA -1.122 44.053 45.100 0.125 0.000 0.866 90 G HN 0.053 8.667 8.290 0.539 0.000 0.572 91 P HA 0.309 4.988 4.420 0.069 -0.217 0.283 91 P C -0.099 177.206 177.300 0.008 0.000 1.278 91 P CA -1.860 61.264 63.100 0.041 0.000 0.834 91 P CB 1.522 33.241 31.700 0.032 0.000 1.150 92 A N -0.136 122.689 122.820 0.009 0.000 2.233 92 A HA -0.052 4.247 4.320 -0.035 0.000 0.230 92 A C -0.748 176.835 177.584 -0.002 0.000 1.347 92 A CA -0.475 51.558 52.037 -0.007 0.000 1.087 92 A CB -1.560 17.448 19.000 0.012 0.000 0.871 92 A HN 0.206 8.370 8.150 0.023 0.000 0.519 93 T N -1.740 112.810 114.554 -0.006 0.000 2.898 93 T HA 0.197 4.558 4.350 0.018 0.000 0.301 93 T C -0.667 174.020 174.700 -0.021 0.000 1.049 93 T CA -2.601 59.500 62.100 0.001 0.000 1.095 93 T CB -0.212 68.658 68.868 0.002 0.000 0.976 93 T HN -0.615 7.475 8.240 -0.006 0.147 0.539 94 P HA -0.439 3.945 4.420 -0.060 0.000 0.222 94 P C 1.407 178.666 177.300 -0.070 0.000 1.159 94 P CA 3.175 66.254 63.100 -0.035 0.000 0.920 94 P CB 0.010 31.712 31.700 0.003 0.000 0.793 95 E N -4.101 116.069 120.200 -0.050 0.000 2.086 95 E HA -0.327 3.985 4.350 -0.063 0.000 0.200 95 E C 2.733 179.271 176.600 -0.104 0.000 1.012 95 E CA 3.048 59.410 56.400 -0.063 0.000 0.812 95 E CB -0.650 29.028 29.700 -0.037 0.000 0.743 95 E HN 0.392 8.735 8.360 -0.029 0.000 0.453 96 Q N -1.368 118.372 119.800 -0.100 0.000 2.020 96 Q HA -0.189 4.056 4.340 -0.157 0.000 0.198 96 Q C 2.133 177.996 176.000 -0.227 0.000 0.974 96 Q CA 2.495 58.211 55.803 -0.145 0.000 0.829 96 Q CB 0.136 28.819 28.738 -0.091 0.000 0.894 96 Q HN -0.194 7.956 8.270 -0.069 0.078 0.433 97 L N -2.839 118.269 121.223 -0.191 0.000 2.563 97 L HA -0.297 3.892 4.340 -0.252 0.000 0.230 97 L C 1.295 177.985 176.870 -0.300 0.000 1.162 97 L CA 1.764 56.452 54.840 -0.252 0.000 0.812 97 L CB -1.134 40.762 42.059 -0.272 0.000 0.935 97 L HN -0.128 8.020 8.230 -0.136 0.000 0.451 98 N N -3.150 115.388 118.700 -0.270 0.000 2.396 98 N HA -0.159 4.452 4.740 -0.215 0.000 0.180 98 N C 0.927 176.228 175.510 -0.348 0.000 1.028 98 N CA 1.889 54.788 53.050 -0.252 0.000 0.893 98 N CB 0.242 38.618 38.487 -0.186 0.000 0.967 98 N HN -0.486 7.524 8.380 -0.234 0.230 0.440 99 R N -2.334 117.855 120.500 -0.518 0.000 2.084 99 R HA 0.225 4.220 4.340 -0.576 0.000 0.209 99 R C 0.178 176.081 176.300 -0.660 0.000 1.173 99 R CA 1.425 57.055 56.100 -0.785 0.000 1.053 99 R CB 1.719 30.976 30.300 -1.737 0.000 0.948 99 R HN 0.464 8.275 8.270 -0.502 0.158 0.460 100 G N -4.140 104.302 108.800 -0.597 0.000 2.489 100 G HA2 0.118 3.825 3.960 -0.422 0.000 0.305 100 G HA3 0.118 3.905 3.960 -0.288 0.000 0.305 100 G C -2.532 172.201 174.900 -0.280 0.000 1.311 100 G CA -0.135 44.736 45.100 -0.382 0.000 0.813 100 G HN -0.752 7.155 8.290 -0.638 0.000 0.480 101 V N -1.288 118.477 119.914 -0.247 0.000 2.484 101 V HA 0.133 4.427 4.120 -0.079 -0.222 0.276 101 V C -0.154 175.853 176.094 -0.145 0.000 0.976 101 V CA -0.327 61.891 62.300 -0.137 0.000 1.141 101 V CB -1.981 29.776 31.823 -0.110 0.000 0.975 101 V HN 0.228 8.238 8.190 -0.300 0.000 0.466 102 S N 7.911 123.527 115.700 -0.141 0.000 2.672 102 S HA 0.485 4.945 4.470 -0.398 -0.230 0.276 102 S C 0.026 174.528 174.600 -0.163 0.000 1.207 102 S CA -2.046 56.012 58.200 -0.237 0.000 1.002 102 S CB 1.594 64.705 63.200 -0.148 0.000 0.998 102 S HN -0.398 7.853 8.310 -0.099 0.000 0.542 103 F N 0.027 119.970 119.950 -0.012 0.000 2.571 103 F HA -0.006 4.670 4.527 -0.063 -0.186 0.384 103 F C 1.310 177.089 175.800 -0.035 0.000 1.058 103 F CA -0.656 57.319 58.000 -0.041 0.000 1.200 103 F CB -1.262 37.711 39.000 -0.046 0.000 1.077 103 F HN -0.293 7.666 8.300 -0.674 -0.063 0.558 104 A N 3.236 126.138 122.820 0.136 0.000 2.204 104 A HA -0.284 4.057 4.320 0.035 0.000 0.220 104 A C -0.668 176.949 177.584 0.055 0.000 1.165 104 A CA 1.935 54.004 52.037 0.052 0.000 0.671 104 A CB -0.139 18.863 19.000 0.003 0.000 0.792 104 A HN 0.177 8.368 8.150 0.137 0.042 0.473 105 E N -3.563 116.693 120.200 0.093 0.000 2.314 105 E HA 0.237 4.614 4.350 0.045 0.000 0.272 105 E C -0.100 176.560 176.600 0.101 0.000 0.884 105 E CA -1.636 54.802 56.400 0.063 0.000 0.753 105 E CB 1.929 31.642 29.700 0.022 0.000 1.213 105 E HN -0.913 7.555 8.360 0.156 -0.014 0.432 106 E N 4.463 124.707 120.200 0.073 0.000 2.012 106 E HA -0.345 4.164 4.350 0.110 -0.093 0.197 106 E C 0.807 177.456 176.600 0.082 0.000 1.007 106 E CA 3.154 59.604 56.400 0.084 0.000 0.816 106 E CB 0.123 29.853 29.700 0.051 0.000 0.762 106 E HN 0.612 9.002 8.360 0.050 0.000 0.451 107 N N -1.081 117.644 118.700 0.041 0.000 2.542 107 N HA -0.086 4.672 4.740 0.029 0.000 0.234 107 N C -0.533 174.965 175.510 -0.019 0.000 1.257 107 N CA -0.067 52.993 53.050 0.018 0.000 0.883 107 N CB -0.839 37.653 38.487 0.007 0.000 1.197 107 N HN 0.167 8.565 8.380 0.031 0.000 0.488 108 E N 0.281 120.459 120.200 -0.037 0.000 2.436 108 E HA -0.140 4.133 4.350 -0.129 0.000 0.262 108 E C -1.211 175.268 176.600 -0.202 0.000 1.063 108 E CA 1.003 57.302 56.400 -0.168 0.000 0.944 108 E CB 0.868 30.356 29.700 -0.353 0.000 0.950 108 E HN -0.659 7.604 8.360 0.030 0.115 0.444 109 S N 2.447 118.030 115.700 -0.194 0.000 2.565 109 S HA 0.108 4.517 4.470 -0.102 0.000 0.290 109 S C 1.047 175.550 174.600 -0.161 0.000 1.150 109 S CA -1.594 56.526 58.200 -0.134 0.000 1.058 109 S CB 1.041 64.197 63.200 -0.074 0.000 1.032 109 S HN 0.255 8.577 8.310 -0.188 -0.124 0.510 110 L N 5.567 126.738 121.223 -0.086 0.000 2.265 110 L HA -0.156 4.161 4.340 -0.039 0.000 0.215 110 L C -0.893 175.996 176.870 0.032 0.000 1.117 110 L CA 1.986 56.816 54.840 -0.016 0.000 0.782 110 L CB 0.564 42.644 42.059 0.036 0.000 0.914 110 L HN 0.737 8.933 8.230 -0.057 0.000 0.441 111 D N -4.030 116.373 120.400 0.004 0.000 2.895 111 D HA 0.169 4.850 4.640 0.068 0.000 0.350 111 D C -1.373 174.930 176.300 0.004 0.000 1.389 111 D CA -0.352 53.666 54.000 0.029 0.000 0.812 111 D CB 1.173 41.989 40.800 0.027 0.000 1.164 111 D HN -0.674 7.635 8.370 -0.021 0.048 0.455 112 D N -0.171 120.211 120.400 -0.029 0.000 2.362 112 D HA -0.026 4.594 4.640 -0.034 0.000 0.242 112 D C 1.208 177.502 176.300 -0.010 0.000 1.132 112 D CA 0.354 54.330 54.000 -0.040 0.000 0.907 112 D CB 1.472 42.217 40.800 -0.092 0.000 1.195 112 D HN -0.697 7.571 8.370 -0.055 0.069 0.429 113 Q N -0.529 119.266 119.800 -0.009 0.000 2.364 113 Q HA -0.177 4.175 4.340 0.021 0.000 0.207 113 Q C -0.314 175.691 176.000 0.007 0.000 0.970 113 Q CA 1.279 57.086 55.803 0.007 0.000 0.888 113 Q CB -0.051 28.687 28.738 -0.000 0.000 0.951 113 Q HN 0.400 8.659 8.270 -0.018 0.000 0.469 114 N N -2.058 116.630 118.700 -0.021 0.000 2.599 114 N HA 0.132 5.000 4.740 -0.019 -0.139 0.283 114 N C -1.756 173.699 175.510 -0.091 0.000 1.160 114 N CA 0.361 53.388 53.050 -0.039 0.000 0.869 114 N CB 2.002 40.468 38.487 -0.036 0.000 1.448 114 N HN -0.832 7.678 8.380 -0.035 -0.151 0.535 115 I N 7.688 128.176 120.570 -0.137 0.000 2.291 115 I HA 0.044 4.291 4.170 -0.236 -0.219 0.290 115 I C -0.691 175.306 176.117 -0.200 0.000 1.050 115 I CA -0.431 60.731 61.300 -0.230 0.000 1.245 115 I CB 0.680 38.479 38.000 -0.334 0.000 1.405 115 I HN 0.311 8.449 8.210 -0.119 0.000 0.478 116 S N 7.660 123.283 115.700 -0.128 0.000 2.616 116 S HA 0.587 5.204 4.470 -0.119 -0.219 0.277 116 S C -0.308 174.299 174.600 0.011 0.000 1.234 116 S CA -0.994 57.157 58.200 -0.081 0.000 1.028 116 S CB 1.485 64.648 63.200 -0.061 0.000 0.988 116 S HN -0.094 8.588 8.310 -0.123 -0.445 0.522 117 I N -0.746 119.816 120.570 -0.013 0.000 2.827 117 I HA 0.469 4.965 4.170 0.128 -0.250 0.298 117 I C -2.462 173.670 176.117 0.024 0.000 1.235 117 I CA -1.025 60.317 61.300 0.070 0.000 1.021 117 I CB 4.661 42.731 38.000 0.117 0.000 1.259 117 I HN 0.443 8.598 8.210 -0.090 0.000 0.427 118 A N 0.876 123.749 122.820 0.089 0.000 2.566 118 A HA 1.100 5.682 4.320 0.023 -0.248 0.292 118 A C -1.908 175.803 177.584 0.211 0.000 1.112 118 A CA -2.126 49.966 52.037 0.091 0.000 0.707 118 A CB 4.230 23.233 19.000 0.005 0.000 1.302 118 A HN 0.619 8.820 8.150 0.084 0.000 0.409 119 G N -2.587 106.377 108.800 0.273 0.000 2.655 119 G HA2 0.276 4.332 3.960 0.160 0.000 0.296 119 G HA3 0.276 4.350 3.960 0.188 0.000 0.296 119 G C -2.190 172.900 174.900 0.316 0.000 1.485 119 G CA 0.076 45.326 45.100 0.251 0.000 0.869 119 G HN -0.476 7.940 8.290 0.209 0.000 0.540 120 H N 0.478 119.580 119.070 0.054 0.000 2.660 120 H HA 0.088 4.500 4.556 -0.240 0.000 0.374 120 H C -0.391 175.083 175.328 0.242 0.000 1.291 120 H CA 0.064 56.120 56.048 0.014 0.000 1.437 120 H CB 1.421 31.239 29.762 0.095 0.000 1.509 120 H HN 0.214 8.713 8.280 0.364 0.000 0.614 121 T N -1.136 113.577 114.554 0.265 0.000 2.942 121 T HA 0.235 4.864 4.350 0.466 0.000 0.289 121 T C -1.417 173.473 174.700 0.317 0.000 1.044 121 T CA -0.643 61.670 62.100 0.355 0.000 1.023 121 T CB 1.772 70.797 68.868 0.262 0.000 1.123 121 T HN 0.105 8.332 8.240 -0.021 0.000 0.512 122 F N 4.219 124.170 119.950 0.001 0.000 2.536 122 F HA 0.291 4.723 4.527 -0.159 0.000 0.322 122 F C 0.169 175.944 175.800 -0.042 0.000 1.144 122 F CA -0.701 57.194 58.000 -0.176 0.000 0.924 122 F CB 3.206 41.884 39.000 -0.536 0.000 1.181 122 F HN 1.032 9.543 8.300 0.351 0.000 0.438 123 I N 5.733 126.253 120.570 -0.083 0.000 2.252 123 I HA -0.241 3.953 4.170 0.040 0.000 0.245 123 I C -0.471 175.673 176.117 0.046 0.000 1.102 123 I CA 2.362 63.654 61.300 -0.014 0.000 1.385 123 I CB 0.503 38.445 38.000 -0.097 0.000 1.064 123 I HN 0.412 8.425 8.210 -0.329 0.000 0.414 124 D N -1.418 119.023 120.400 0.069 0.000 2.370 124 D HA -0.047 4.637 4.640 0.074 0.000 0.230 124 D C -1.064 175.344 176.300 0.180 0.000 1.143 124 D CA -0.212 53.858 54.000 0.117 0.000 0.834 124 D CB -0.372 40.489 40.800 0.102 0.000 0.944 124 D HN -0.207 8.161 8.370 -0.004 0.000 0.504 125 R N -0.841 119.784 120.500 0.207 0.000 2.772 125 R HA 0.453 4.861 4.340 0.113 0.000 0.288 125 R C -2.523 173.883 176.300 0.177 0.000 1.365 125 R CA -1.676 54.518 56.100 0.157 0.000 1.023 125 R CB 2.397 32.738 30.300 0.067 0.000 1.261 125 R HN -0.751 7.471 8.270 0.213 0.176 0.422 126 P HA 0.181 4.698 4.420 0.162 0.000 0.231 126 P C -0.419 176.958 177.300 0.129 0.000 1.168 126 P CA 0.955 64.137 63.100 0.138 0.000 0.779 126 P CB 0.726 32.488 31.700 0.103 0.000 0.844 127 N N -3.668 115.097 118.700 0.108 0.000 2.314 127 N HA -0.060 4.712 4.740 0.053 0.000 0.200 127 N C -0.668 174.877 175.510 0.058 0.000 1.135 127 N CA -0.184 52.905 53.050 0.065 0.000 0.835 127 N CB -0.199 38.309 38.487 0.036 0.000 0.989 127 N HN -0.031 8.369 8.380 0.106 0.043 0.478 128 Y N -0.009 120.261 120.300 -0.050 0.000 2.701 128 Y HA -0.295 4.152 4.550 -0.172 0.000 0.479 128 Y C 0.540 176.350 175.900 -0.151 0.000 1.395 128 Y CA 1.558 59.594 58.100 -0.107 0.000 2.112 128 Y CB 0.756 39.201 38.460 -0.025 0.000 1.802 128 Y HN -0.894 7.446 8.280 0.254 0.092 0.674 129 Q N -0.761 118.837 119.800 -0.337 0.000 1.941 129 Q HA -0.192 3.978 4.340 -0.664 -0.228 0.201 129 Q C 0.355 175.956 176.000 -0.665 0.000 0.982 129 Q CA 2.533 58.006 55.803 -0.550 0.000 0.839 129 Q CB 0.707 29.196 28.738 -0.416 0.000 0.904 129 Q HN 0.295 8.343 8.270 -0.370 0.000 0.427 130 F N -4.648 115.389 119.950 0.146 0.000 2.576 130 F HA 0.166 4.772 4.527 0.132 0.000 0.365 130 F C -0.928 174.985 175.800 0.189 0.000 1.506 130 F CA -1.019 57.066 58.000 0.141 0.000 1.113 130 F CB 0.553 39.605 39.000 0.085 0.000 1.293 130 F HN -0.774 7.657 8.300 0.219 0.000 0.540 131 T N 2.082 116.832 114.554 0.328 0.000 2.939 131 T HA -0.001 4.524 4.350 0.292 0.000 0.254 131 T C 1.759 176.602 174.700 0.239 0.000 1.041 131 T CA 2.778 65.050 62.100 0.287 0.000 1.142 131 T CB 0.345 69.381 68.868 0.279 0.000 0.874 131 T HN -0.090 8.310 8.240 0.267 0.000 0.452 132 N N 1.277 120.108 118.700 0.218 0.000 2.449 132 N HA -0.054 4.779 4.740 0.154 0.000 0.191 132 N C 1.256 176.886 175.510 0.200 0.000 1.161 132 N CA 0.758 53.914 53.050 0.177 0.000 0.863 132 N CB -0.356 38.216 38.487 0.143 0.000 0.980 132 N HN -0.500 8.008 8.380 0.214 0.000 0.458 133 L N -0.129 121.262 121.223 0.280 0.000 2.056 133 L HA -0.186 4.314 4.340 0.267 0.000 0.207 133 L C 1.257 178.239 176.870 0.187 0.000 1.078 133 L CA 2.395 57.417 54.840 0.305 0.000 0.749 133 L CB -0.635 41.721 42.059 0.494 0.000 0.901 133 L HN -0.006 8.331 8.230 0.324 0.087 0.433 134 K N -3.520 116.998 120.400 0.197 0.000 2.366 134 K HA -0.389 3.974 4.320 0.072 0.000 0.202 134 K C 1.328 177.952 176.600 0.040 0.000 1.045 134 K CA 2.348 58.699 56.287 0.107 0.000 0.934 134 K CB -1.739 30.839 32.500 0.130 0.000 0.746 134 K HN -0.123 8.276 8.250 0.248 0.000 0.470 135 A N -2.579 120.278 122.820 0.061 0.000 1.975 135 A HA -0.012 4.325 4.320 0.028 0.000 0.215 135 A C 0.222 177.813 177.584 0.011 0.000 1.170 135 A CA 0.804 52.864 52.037 0.039 0.000 0.656 135 A CB 0.041 19.077 19.000 0.060 0.000 0.821 135 A HN -0.705 7.322 8.150 0.100 0.184 0.449 136 A N -1.571 121.256 122.820 0.012 0.000 2.322 136 A HA -0.039 4.286 4.320 0.007 0.000 0.269 136 A C -1.428 176.091 177.584 -0.108 0.000 1.094 136 A CA 0.384 52.414 52.037 -0.011 0.000 0.807 136 A CB 1.063 20.087 19.000 0.041 0.000 1.047 136 A HN -0.095 7.962 8.150 0.046 0.121 0.487 137 K N -0.907 119.439 120.400 -0.089 0.000 2.308 137 K HA 0.302 4.474 4.320 -0.248 0.000 0.268 137 K C -0.952 175.598 176.600 -0.084 0.000 0.992 137 K CA -1.413 54.789 56.287 -0.140 0.000 0.836 137 K CB 3.793 36.229 32.500 -0.107 0.000 1.507 137 K HN -0.131 8.095 8.250 -0.039 0.000 0.394 138 K N -1.205 119.150 120.400 -0.076 0.000 2.296 138 K HA -0.332 4.120 4.320 -0.032 -0.151 0.259 138 K C 1.519 178.111 176.600 -0.013 0.000 1.000 138 K CA 1.540 57.805 56.287 -0.037 0.000 0.844 138 K CB -0.276 32.206 32.500 -0.029 0.000 1.008 138 K HN 0.202 8.396 8.250 -0.093 0.000 0.532 139 G N -2.648 106.152 108.800 -0.001 0.000 2.243 139 G HA2 -0.494 3.472 3.960 0.010 0.000 0.276 139 G HA3 -0.494 3.471 3.960 0.008 0.000 0.276 139 G C -0.158 174.755 174.900 0.020 0.000 0.997 139 G CA 1.013 46.118 45.100 0.009 0.000 0.693 139 G HN 0.227 8.516 8.290 -0.001 0.000 0.529 140 S N 1.847 117.560 115.700 0.021 0.000 2.474 140 S HA -0.106 4.396 4.470 0.053 0.000 0.276 140 S C -0.766 173.869 174.600 0.058 0.000 1.227 140 S CA 0.821 59.048 58.200 0.045 0.000 1.050 140 S CB 0.783 64.008 63.200 0.041 0.000 0.939 140 S HN -0.570 7.631 8.310 0.009 0.115 0.490 141 M N 7.874 127.520 119.600 0.078 0.000 2.184 141 M HA -0.046 4.421 4.480 -0.022 0.000 0.351 141 M C -1.785 174.559 176.300 0.073 0.000 1.395 141 M CA 0.386 55.710 55.300 0.039 0.000 1.117 141 M CB 0.854 33.513 32.600 0.099 0.000 1.708 141 M HN 0.493 8.841 8.290 0.097 0.000 0.468 142 V N 6.472 126.381 119.914 -0.009 0.000 2.513 142 V HA 0.186 4.456 4.120 0.250 0.000 0.299 142 V C -1.780 174.324 176.094 0.017 0.000 1.035 142 V CA -1.431 60.944 62.300 0.125 0.000 0.889 142 V CB 2.498 34.420 31.823 0.165 0.000 0.988 142 V HN 1.139 9.191 8.190 -0.048 0.110 0.440 143 Y N 5.944 126.389 120.300 0.242 0.000 2.393 143 Y HA 0.164 4.886 4.550 0.286 0.000 0.341 143 Y C -1.645 174.475 175.900 0.366 0.000 0.988 143 Y CA -1.568 56.692 58.100 0.266 0.000 1.078 143 Y CB 2.862 41.423 38.460 0.170 0.000 1.203 143 Y HN 0.268 8.867 8.280 0.532 0.000 0.453 144 F N 5.015 125.174 119.950 0.349 0.000 2.434 144 F HA 0.559 5.233 4.527 0.246 0.000 0.355 144 F C -2.261 173.690 175.800 0.252 0.000 1.115 144 F CA -2.842 55.325 58.000 0.278 0.000 1.010 144 F CB 2.377 41.545 39.000 0.280 0.000 1.234 144 F HN 0.116 8.737 8.300 0.534 0.000 0.439 145 K N 8.908 129.370 120.400 0.103 0.000 2.183 145 K HA 0.498 4.826 4.320 -0.215 -0.137 0.274 145 K C -2.120 174.342 176.600 -0.230 0.000 1.009 145 K CA -0.946 55.273 56.287 -0.114 0.000 0.888 145 K CB 2.468 35.023 32.500 0.092 0.000 1.078 145 K HN 0.380 8.880 8.250 0.418 0.000 0.459 146 V N 4.771 124.479 119.914 -0.343 0.000 2.888 146 V HA 0.329 4.479 4.120 0.050 0.000 0.309 146 V C -1.121 174.940 176.094 -0.055 0.000 1.114 146 V CA -2.039 60.170 62.300 -0.151 0.000 0.940 146 V CB 3.604 35.263 31.823 -0.273 0.000 1.021 146 V HN 0.678 8.666 8.190 -0.336 0.000 0.426 147 G N 7.687 116.502 108.800 0.026 0.000 2.684 147 G HA2 -0.434 3.546 3.960 0.034 0.000 0.332 147 G HA3 -0.434 3.529 3.960 0.006 0.000 0.332 147 G C -1.332 173.566 174.900 -0.003 0.000 1.306 147 G CA 1.657 46.767 45.100 0.017 0.000 1.002 147 G HN 0.194 8.524 8.290 0.066 0.000 0.545 148 N N 2.280 120.970 118.700 -0.017 0.000 2.251 148 N HA -0.099 4.627 4.740 -0.024 0.000 0.217 148 N C -1.344 174.144 175.510 -0.038 0.000 1.124 148 N CA 0.081 53.117 53.050 -0.024 0.000 0.843 148 N CB 0.408 38.884 38.487 -0.017 0.000 1.024 148 N HN 0.201 8.572 8.380 -0.015 0.000 0.501 149 E N 1.544 121.707 120.200 -0.061 0.000 2.195 149 E HA 0.278 4.597 4.350 -0.052 0.000 0.271 149 E C -2.126 174.399 176.600 -0.124 0.000 0.923 149 E CA -0.939 55.414 56.400 -0.079 0.000 0.790 149 E CB 3.300 32.950 29.700 -0.083 0.000 1.155 149 E HN 0.140 8.269 8.360 -0.066 0.192 0.402 150 T N 7.564 122.071 114.554 -0.079 0.000 2.892 150 T HA 0.503 4.922 4.350 -0.124 -0.143 0.311 150 T C -0.584 174.112 174.700 -0.006 0.000 1.033 150 T CA -0.677 61.393 62.100 -0.050 0.000 0.991 150 T CB 0.894 69.782 68.868 0.032 0.000 0.981 150 T HN 0.383 8.594 8.240 -0.048 0.000 0.457 151 R N 6.093 126.577 120.500 -0.027 0.000 2.519 151 R HA 0.159 4.500 4.340 0.001 0.000 0.244 151 R C -1.328 175.041 176.300 0.115 0.000 1.241 151 R CA -0.954 55.184 56.100 0.063 0.000 1.120 151 R CB 2.064 32.498 30.300 0.223 0.000 1.333 151 R HN 0.513 8.675 8.270 -0.179 0.000 0.587 152 K N -2.445 117.922 120.400 -0.055 0.000 2.546 152 K HA 0.678 5.107 4.320 -0.019 -0.120 0.264 152 K C -1.553 174.842 176.600 -0.341 0.000 0.937 152 K CA -0.525 55.677 56.287 -0.141 0.000 0.833 152 K CB 4.535 36.873 32.500 -0.270 0.000 1.378 152 K HN 0.001 8.108 8.250 -0.238 0.000 0.432 153 Y N -1.024 119.206 120.300 -0.117 0.000 2.615 153 Y HA 0.588 5.296 4.550 -0.041 -0.183 0.341 153 Y C -1.877 173.975 175.900 -0.081 0.000 1.089 153 Y CA -1.527 56.540 58.100 -0.055 0.000 1.049 153 Y CB 5.436 43.898 38.460 0.004 0.000 1.296 153 Y HN 1.273 9.460 8.280 0.031 0.111 0.470 154 K N 0.880 121.350 120.400 0.116 0.000 2.578 154 K HA 0.667 5.204 4.320 0.045 -0.190 0.250 154 K C -0.391 176.251 176.600 0.070 0.000 0.955 154 K CA -1.348 54.971 56.287 0.054 0.000 0.825 154 K CB 3.835 36.339 32.500 0.007 0.000 1.151 154 K HN 0.445 8.680 8.250 0.147 0.102 0.432 155 M N 8.610 128.247 119.600 0.063 0.000 2.620 155 M HA -0.296 4.371 4.480 0.070 -0.146 0.378 155 M C -0.167 176.152 176.300 0.031 0.000 1.764 155 M CA 2.296 57.626 55.300 0.049 0.000 1.103 155 M CB -1.163 31.447 32.600 0.015 0.000 2.145 155 M HN 0.153 8.481 8.290 0.063 0.000 0.473 156 T N 3.106 117.685 114.554 0.041 0.000 3.023 156 T HA 0.084 4.445 4.350 0.019 0.000 0.249 156 T C -0.164 174.549 174.700 0.023 0.000 1.050 156 T CA 1.074 63.191 62.100 0.028 0.000 1.088 156 T CB 0.922 69.811 68.868 0.035 0.000 0.946 156 T HN 0.012 8.287 8.240 0.059 0.000 0.480 157 S N 0.466 116.186 115.700 0.033 0.000 2.556 157 S HA 0.221 4.702 4.470 0.018 0.000 0.271 157 S C -2.213 172.420 174.600 0.056 0.000 1.135 157 S CA -0.472 57.748 58.200 0.032 0.000 0.858 157 S CB 2.413 65.634 63.200 0.034 0.000 1.114 157 S HN -0.683 7.655 8.310 0.047 0.000 0.468 158 I N 1.504 122.105 120.570 0.052 0.000 2.692 158 I HA 0.144 4.450 4.170 0.226 0.000 0.293 158 I C -1.287 174.894 176.117 0.107 0.000 1.200 158 I CA 0.010 61.375 61.300 0.108 0.000 1.036 158 I CB 3.398 41.377 38.000 -0.034 0.000 1.258 158 I HN 0.408 8.637 8.210 0.032 0.000 0.421 159 R N 4.703 125.302 120.500 0.165 0.000 2.829 159 R HA 0.398 4.786 4.340 0.080 0.000 0.267 159 R C -2.564 173.801 176.300 0.109 0.000 1.051 159 R CA -1.291 54.869 56.100 0.101 0.000 0.927 159 R CB 4.536 34.870 30.300 0.057 0.000 1.292 159 R HN 0.275 8.702 8.270 0.262 0.000 0.445 160 D N -0.310 120.129 120.400 0.064 0.000 2.596 160 D HA 0.844 5.601 4.640 0.035 -0.096 0.262 160 D C -1.286 175.027 176.300 0.022 0.000 1.210 160 D CA -0.681 53.347 54.000 0.047 0.000 0.873 160 D CB 3.490 44.328 40.800 0.064 0.000 1.408 160 D HN 0.089 8.489 8.370 0.050 0.000 0.441 161 V N -4.560 115.361 119.914 0.011 0.000 3.225 161 V HA 0.337 4.463 4.120 0.010 0.000 0.293 161 V C -1.415 174.682 176.094 0.005 0.000 1.405 161 V CA -1.969 60.335 62.300 0.005 0.000 1.038 161 V CB 3.539 35.359 31.823 -0.004 0.000 1.123 161 V HN -0.137 8.058 8.190 0.009 0.000 0.447 162 K N 0.400 120.803 120.400 0.005 0.000 2.370 162 K HA -0.082 4.244 4.320 0.010 0.000 0.263 162 K C -0.229 176.374 176.600 0.005 0.000 0.983 162 K CA 0.388 56.679 56.287 0.006 0.000 0.873 162 K CB -1.168 31.334 32.500 0.003 0.000 0.979 162 K HN 0.287 8.539 8.250 0.004 0.000 0.529 163 P HA 0.027 4.453 4.420 0.011 0.000 0.258 163 P C -1.442 175.860 177.300 0.004 0.000 1.559 163 P CA 0.153 63.261 63.100 0.013 0.000 0.855 163 P CB -1.372 30.345 31.700 0.028 0.000 1.594 164 T N -1.759 112.794 114.554 -0.003 0.000 3.328 164 T HA 0.019 4.366 4.350 -0.005 0.000 0.297 164 T C -0.816 173.879 174.700 -0.009 0.000 0.882 164 T CA 0.687 62.784 62.100 -0.004 0.000 0.906 164 T CB 1.145 70.012 68.868 -0.001 0.000 1.210 164 T HN -0.548 7.578 8.240 -0.003 0.112 0.631 165 D N 6.112 126.506 120.400 -0.011 0.000 2.745 165 D HA 0.035 4.669 4.640 -0.010 0.000 0.229 165 D C 0.809 177.097 176.300 -0.020 0.000 1.088 165 D CA 0.340 54.332 54.000 -0.013 0.000 1.054 165 D CB -1.111 39.681 40.800 -0.012 0.000 1.132 165 D HN -0.558 7.806 8.370 -0.010 0.000 0.464 166 V N 1.949 121.853 119.914 -0.018 0.000 2.439 166 V HA -0.499 3.604 4.120 -0.029 0.000 0.253 166 V C 1.776 177.855 176.094 -0.024 0.000 1.074 166 V CA 3.129 65.416 62.300 -0.022 0.000 1.076 166 V CB -0.696 31.118 31.823 -0.016 0.000 0.664 166 V HN 0.428 8.531 8.190 -0.014 0.078 0.461 167 G N -1.756 107.033 108.800 -0.019 0.000 2.631 167 G HA2 -0.330 3.620 3.960 -0.018 0.000 0.221 167 G HA3 -0.330 3.621 3.960 -0.015 0.000 0.221 167 G C 1.470 176.355 174.900 -0.026 0.000 1.095 167 G CA 1.975 47.064 45.100 -0.019 0.000 0.727 167 G HN 0.343 8.599 8.290 -0.016 0.024 0.587 168 V N 0.007 119.900 119.914 -0.034 0.000 2.546 168 V HA -0.396 3.701 4.120 -0.040 0.000 0.254 168 V C 0.888 176.951 176.094 -0.053 0.000 1.076 168 V CA 2.765 65.037 62.300 -0.047 0.000 1.087 168 V CB -1.340 30.442 31.823 -0.067 0.000 0.674 168 V HN 0.002 7.971 8.190 -0.033 0.201 0.470 169 L N -3.373 117.821 121.223 -0.047 0.000 2.456 169 L HA -0.312 3.993 4.340 -0.059 0.000 0.225 169 L C -0.065 176.780 176.870 -0.042 0.000 1.142 169 L CA 1.159 55.970 54.840 -0.047 0.000 0.796 169 L CB -1.217 40.822 42.059 -0.035 0.000 0.920 169 L HN -0.171 8.009 8.230 -0.042 0.026 0.446 170 D N -1.102 119.277 120.400 -0.034 0.000 5.634 170 D HA -0.346 4.282 4.640 -0.020 0.000 0.182 170 D C -0.968 175.317 176.300 -0.025 0.000 1.159 170 D CA 1.557 55.542 54.000 -0.025 0.000 0.915 170 D CB -0.205 40.581 40.800 -0.024 0.000 1.209 170 D HN -0.224 7.898 8.370 -0.033 0.228 0.675 171 E N 0.741 120.928 120.200 -0.021 0.000 3.303 171 E HA 0.192 4.528 4.350 -0.022 0.000 0.215 171 E C -1.594 174.998 176.600 -0.013 0.000 1.181 171 E CA -0.608 55.779 56.400 -0.021 0.000 0.998 171 E CB -0.671 29.013 29.700 -0.027 0.000 1.312 171 E HN 0.133 8.481 8.360 -0.019 0.000 0.412 172 Q N 0.664 120.459 119.800 -0.008 0.000 2.599 172 Q HA 0.008 4.344 4.340 -0.006 0.000 0.229 172 Q C -0.176 175.824 176.000 -0.001 0.000 0.800 172 Q CA 0.452 56.252 55.803 -0.005 0.000 0.937 172 Q CB 1.111 29.846 28.738 -0.004 0.000 1.285 172 Q HN 0.073 8.338 8.270 -0.007 0.000 0.600 173 K N 1.393 121.794 120.400 0.002 0.000 2.484 173 K HA -0.136 4.187 4.320 0.005 0.000 0.280 173 K C 0.375 176.981 176.600 0.009 0.000 1.013 173 K CA 0.421 56.712 56.287 0.007 0.000 1.029 173 K CB 0.437 32.944 32.500 0.012 0.000 0.902 173 K HN -0.046 8.205 8.250 0.002 0.000 0.481 174 G N 2.653 111.458 108.800 0.007 0.000 2.826 174 G HA2 0.121 4.088 3.960 0.012 0.000 0.197 174 G HA3 0.121 4.083 3.960 0.005 0.000 0.197 174 G C 0.172 175.077 174.900 0.008 0.000 1.072 174 G CA 0.435 45.540 45.100 0.008 0.000 0.733 174 G HN 0.162 8.456 8.290 0.005 0.000 0.674 175 K N 1.293 121.696 120.400 0.004 0.000 2.030 175 K HA -0.362 3.958 4.320 -0.000 0.000 0.222 175 K C 0.350 176.951 176.600 0.001 0.000 1.056 175 K CA 2.116 58.404 56.287 0.001 0.000 0.957 175 K CB -0.253 32.248 32.500 0.000 0.000 0.727 175 K HN 0.018 8.271 8.250 0.004 0.000 0.452 176 D N -1.490 118.913 120.400 0.005 0.000 2.485 176 D HA 0.057 4.693 4.640 -0.006 0.000 0.221 176 D C -0.186 176.130 176.300 0.027 0.000 1.112 176 D CA -0.321 53.682 54.000 0.006 0.000 0.911 176 D CB -0.417 40.386 40.800 0.006 0.000 1.019 176 D HN -0.075 8.299 8.370 0.007 0.000 0.516 177 K N 1.793 122.213 120.400 0.034 0.000 2.174 177 K HA -0.220 4.273 4.320 0.055 -0.140 0.247 177 K C -0.119 176.562 176.600 0.136 0.000 1.056 177 K CA 1.459 57.792 56.287 0.076 0.000 0.799 177 K CB 0.437 32.996 32.500 0.098 0.000 1.066 177 K HN 0.107 8.367 8.250 0.016 0.000 0.530 178 Q N -5.655 114.257 119.800 0.186 0.000 2.782 178 Q HA 0.694 5.379 4.340 0.348 -0.136 0.308 178 Q C -2.178 173.851 176.000 0.048 0.000 0.883 178 Q CA -1.368 54.557 55.803 0.202 0.000 0.755 178 Q CB 4.102 32.889 28.738 0.083 0.000 1.454 178 Q HN -0.277 8.084 8.270 0.152 0.000 0.452 179 L N 0.806 121.954 121.223 -0.125 0.000 2.442 179 L HA 0.492 4.780 4.340 -0.364 -0.167 0.261 179 L C -0.933 175.815 176.870 -0.204 0.000 1.000 179 L CA -0.400 54.218 54.840 -0.370 0.000 0.882 179 L CB 2.492 44.069 42.059 -0.804 0.000 1.207 179 L HN 0.167 8.365 8.230 -0.010 0.026 0.443 180 T N 8.441 122.900 114.554 -0.159 0.000 2.751 180 T HA -0.082 4.309 4.350 -0.105 -0.104 0.290 180 T C -1.627 172.955 174.700 -0.197 0.000 0.919 180 T CA 1.889 63.907 62.100 -0.137 0.000 1.136 180 T CB -0.028 68.774 68.868 -0.110 0.000 0.875 180 T HN 0.222 8.369 8.240 -0.155 0.000 0.532 181 L N 7.944 129.020 121.223 -0.245 0.000 2.334 181 L HA 0.240 4.331 4.340 -0.414 0.000 0.277 181 L C -1.748 174.770 176.870 -0.588 0.000 1.075 181 L CA -1.297 53.278 54.840 -0.441 0.000 0.804 181 L CB 1.816 43.618 42.059 -0.428 0.000 1.174 181 L HN 1.138 9.133 8.230 -0.178 0.128 0.438 182 I N 3.879 124.067 120.570 -0.636 0.000 2.500 182 I HA 0.203 4.157 4.170 -0.562 -0.121 0.286 182 I C -1.887 173.914 176.117 -0.527 0.000 1.063 182 I CA -0.776 60.216 61.300 -0.513 0.000 1.062 182 I CB 2.997 40.836 38.000 -0.268 0.000 1.223 182 I HN 0.065 7.865 8.210 -0.683 0.000 0.435 183 T N 8.792 123.032 114.554 -0.523 0.000 2.965 183 T HA 0.666 5.154 4.350 -0.061 -0.175 0.306 183 T C -0.593 174.005 174.700 -0.170 0.000 0.991 183 T CA -1.658 60.291 62.100 -0.251 0.000 1.001 183 T CB 0.960 69.696 68.868 -0.220 0.000 0.984 183 T HN 0.949 8.715 8.240 -0.609 0.109 0.446 184 C N 7.734 126.927 119.300 -0.179 0.000 2.595 184 C HA 0.076 4.458 4.460 -0.131 0.000 0.384 184 C C -1.683 173.278 174.990 -0.049 0.000 1.289 184 C CA -1.390 57.499 59.018 -0.214 0.000 2.372 184 C CB 1.805 29.215 27.740 -0.550 0.000 2.593 184 C HN 0.138 8.260 8.230 -0.179 0.000 0.639 185 D N 0.647 121.163 120.400 0.194 0.000 3.734 185 D HA -0.016 4.989 4.640 0.608 0.000 0.350 185 D C -2.204 174.380 176.300 0.473 0.000 1.511 185 D CA -0.285 53.967 54.000 0.421 0.000 0.956 185 D CB 2.248 43.198 40.800 0.249 0.000 1.470 185 D HN -0.333 8.148 8.370 0.185 0.000 0.598 186 D N -2.299 118.273 120.400 0.287 0.000 2.735 186 D HA -0.468 4.240 4.640 0.114 0.000 0.235 186 D C -1.208 175.153 176.300 0.101 0.000 1.175 186 D CA 1.365 55.462 54.000 0.161 0.000 0.683 186 D CB -1.606 39.266 40.800 0.119 0.000 1.008 186 D HN 0.127 8.646 8.370 0.249 0.000 0.416 187 Y N -0.069 120.152 120.300 -0.132 0.000 2.511 187 Y HA -0.324 3.738 4.550 -0.813 0.000 0.332 187 Y C -1.713 173.956 175.900 -0.385 0.000 1.177 187 Y CA 1.231 58.978 58.100 -0.589 0.000 1.422 187 Y CB 0.572 38.469 38.460 -0.939 0.000 1.271 187 Y HN -0.136 8.247 8.280 0.172 0.000 0.550 188 N N 5.909 123.892 118.700 -1.195 0.000 2.487 188 N HA 0.200 4.689 4.740 -0.419 0.000 0.292 188 N C -0.642 174.245 175.510 -1.038 0.000 1.108 188 N CA -0.524 52.057 53.050 -0.781 0.000 0.956 188 N CB 2.382 40.561 38.487 -0.515 0.000 1.176 188 N HN 0.108 7.477 8.380 -1.510 0.105 0.484 189 E N 0.749 120.717 120.200 -0.387 0.000 2.490 189 E HA 0.176 4.479 4.350 -0.078 0.000 0.209 189 E C 0.272 176.793 176.600 -0.131 0.000 0.971 189 E CA 0.809 57.132 56.400 -0.129 0.000 0.988 189 E CB 0.253 29.983 29.700 0.050 0.000 1.029 189 E HN 0.460 8.668 8.360 -0.254 0.000 0.496 190 K N 0.407 120.711 120.400 -0.160 0.000 2.044 190 K HA -0.049 4.224 4.320 -0.079 0.000 0.204 190 K C 1.691 178.217 176.600 -0.124 0.000 1.045 190 K CA 2.061 58.282 56.287 -0.111 0.000 0.951 190 K CB 0.480 32.924 32.500 -0.094 0.000 0.738 190 K HN -0.228 8.030 8.250 -0.199 -0.127 0.443 191 T N -4.860 109.592 114.554 -0.170 0.000 3.081 191 T HA 0.019 4.307 4.350 -0.103 0.000 0.255 191 T C 0.824 175.412 174.700 -0.186 0.000 1.113 191 T CA 0.483 62.493 62.100 -0.149 0.000 1.082 191 T CB 0.564 69.347 68.868 -0.142 0.000 0.939 191 T HN -0.576 7.784 8.240 -0.209 -0.245 0.506 192 G N 0.879 109.503 108.800 -0.293 0.000 2.221 192 G HA2 -0.340 3.493 3.960 -0.369 0.000 0.265 192 G HA3 -0.340 3.538 3.960 -0.138 0.000 0.265 192 G C -1.393 173.280 174.900 -0.378 0.000 1.041 192 G CA 0.510 45.429 45.100 -0.303 0.000 0.807 192 G HN 0.094 8.131 8.290 -0.337 0.052 0.502 193 V N -3.162 116.426 119.914 -0.544 0.000 3.206 193 V HA 0.310 4.257 4.120 -0.288 0.000 0.305 193 V C -1.937 173.832 176.094 -0.542 0.000 1.257 193 V CA -3.063 59.011 62.300 -0.376 0.000 1.057 193 V CB 2.997 34.766 31.823 -0.090 0.000 1.075 193 V HN -0.868 6.941 8.190 -0.605 0.018 0.443 194 W N 1.759 122.959 121.300 -0.167 0.000 2.335 194 W HA 0.185 4.894 4.660 -0.143 -0.135 0.306 194 W C -0.470 175.989 176.519 -0.100 0.000 1.216 194 W CA -0.512 56.762 57.345 -0.119 0.000 1.237 194 W CB -0.217 29.206 29.460 -0.062 0.000 1.243 194 W HN 0.239 8.677 8.180 0.429 0.000 0.493 195 E N 2.578 122.811 120.200 0.055 0.000 2.038 195 E HA -0.122 4.237 4.350 0.015 0.000 0.190 195 E C 0.609 177.243 176.600 0.057 0.000 0.967 195 E CA 1.601 58.016 56.400 0.025 0.000 0.816 195 E CB 0.573 30.259 29.700 -0.023 0.000 0.784 195 E HN -0.280 8.079 8.360 -0.002 0.000 0.456 196 K N -1.043 119.399 120.400 0.071 0.000 2.154 196 K HA -0.019 4.328 4.320 0.044 0.000 0.264 196 K C -0.683 175.962 176.600 0.074 0.000 1.008 196 K CA 0.052 56.378 56.287 0.064 0.000 0.937 196 K CB 1.023 33.562 32.500 0.065 0.000 1.002 196 K HN -0.401 7.893 8.250 0.073 0.000 0.469 197 R N -0.165 120.357 120.500 0.037 0.000 2.599 197 R HA 0.285 4.623 4.340 -0.004 0.000 0.295 197 R C -1.324 174.965 176.300 -0.017 0.000 0.963 197 R CA -2.238 53.860 56.100 -0.004 0.000 0.883 197 R CB 2.563 32.843 30.300 -0.033 0.000 1.171 197 R HN -0.146 8.143 8.270 0.031 0.000 0.450 198 K N 2.661 123.021 120.400 -0.067 0.000 2.358 198 K HA 0.649 5.190 4.320 0.031 -0.202 0.260 198 K C -1.354 174.984 176.600 -0.436 0.000 0.956 198 K CA -1.081 55.151 56.287 -0.091 0.000 0.834 198 K CB 2.069 34.589 32.500 0.034 0.000 1.102 198 K HN -0.064 8.131 8.250 -0.092 0.000 0.431 199 I N 0.689 121.013 120.570 -0.409 0.000 2.548 199 I HA 0.670 4.360 4.170 -0.974 -0.104 0.287 199 I C -2.571 173.347 176.117 -0.331 0.000 1.103 199 I CA -0.728 60.217 61.300 -0.593 0.000 1.049 199 I CB 3.234 41.056 38.000 -0.298 0.000 1.232 199 I HN -0.122 8.017 8.210 -0.119 0.000 0.429 200 F N 5.608 125.480 119.950 -0.130 0.000 2.450 200 F HA 0.357 4.844 4.527 -0.066 0.000 0.332 200 F C -0.859 174.884 175.800 -0.095 0.000 1.093 200 F CA -3.719 54.224 58.000 -0.095 0.000 1.003 200 F CB 1.435 40.379 39.000 -0.094 0.000 1.151 200 F HN -0.238 7.259 8.300 -1.211 0.075 0.474 201 V N 1.234 121.222 119.914 0.123 0.000 2.612 201 V HA 0.239 4.489 4.120 -0.002 -0.131 0.301 201 V C -0.892 175.242 176.094 0.066 0.000 1.046 201 V CA -1.510 60.817 62.300 0.045 0.000 0.946 201 V CB 2.891 34.733 31.823 0.032 0.000 1.003 201 V HN 0.093 8.375 8.190 0.153 0.000 0.459 202 A N 4.150 127.002 122.820 0.054 0.000 2.393 202 A HA 0.384 4.936 4.320 0.100 -0.172 0.306 202 A C -1.157 176.547 177.584 0.199 0.000 1.050 202 A CA -1.781 50.322 52.037 0.111 0.000 0.724 202 A CB 2.965 22.025 19.000 0.101 0.000 1.248 202 A HN 0.127 8.287 8.150 0.017 0.000 0.424 203 T N 1.709 116.367 114.554 0.173 0.000 2.817 203 T HA 0.237 4.816 4.350 0.159 -0.134 0.293 203 T C 0.007 174.775 174.700 0.113 0.000 0.964 203 T CA -1.214 60.973 62.100 0.145 0.000 1.085 203 T CB 1.390 70.291 68.868 0.056 0.000 0.921 203 T HN 0.198 8.513 8.240 0.125 0.000 0.502 204 E N 6.626 126.840 120.200 0.023 0.000 2.414 204 E HA -0.225 3.492 4.350 -1.307 -0.152 0.263 204 E C -1.007 175.405 176.600 -0.312 0.000 1.000 204 E CA 1.634 57.729 56.400 -0.508 0.000 0.914 204 E CB 0.216 29.684 29.700 -0.386 0.000 0.948 204 E HN -0.161 8.269 8.360 0.116 0.000 0.444 205 V N 4.830 124.521 119.914 -0.371 0.000 3.137 205 V HA 0.177 4.211 4.120 -0.144 0.000 0.236 205 V C 1.095 177.079 176.094 -0.182 0.000 1.260 205 V CA 0.782 62.962 62.300 -0.201 0.000 1.244 205 V CB 1.622 33.351 31.823 -0.158 0.000 1.016 205 V HN 0.539 8.283 8.190 -0.568 0.106 0.477 206 K N 0.000 120.266 120.400 -0.224 0.000 2.780 206 K HA 0.000 4.259 4.320 -0.101 0.000 0.191 206 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 206 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 206 K HN 0.000 8.063 8.250 -0.312 0.000 0.543