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 1dgq_1_A DATA FIRST_RESID 124 DATA SEQUENCE MASKGNVDLV FLFDGSMSLQ PDEFQKILDF MKDVMKKLSN TSYQFAAVQF DATA SEQUENCE STSYKTEFDF SDYVKWKDPD ALLKHVKHML LLTNTFGAIN YVATEVFREE DATA SEQUENCE LGARPDATKV LIIITDGEAT DSGNIDAAKD IIRYIIGIGK HFQTKESQET DATA SEQUENCE LHKFASKPAS EFVKILDTFE KLKDLFTELQ KKIYVIEG 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 124 M HA 0.000 4.468 4.480 -0.020 0.000 0.227 124 M C 0.000 176.284 176.300 -0.027 0.000 1.140 124 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 124 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 125 A N 0.974 123.787 122.820 -0.011 0.000 1.825 125 A HA -0.026 4.292 4.320 -0.003 0.000 0.214 125 A C 0.673 178.249 177.584 -0.013 0.000 1.206 125 A CA 2.510 54.547 52.037 -0.000 0.000 0.609 125 A CB -0.117 18.899 19.000 0.026 0.000 0.851 125 A HN 0.372 8.519 8.150 -0.005 0.000 0.445 126 S N -0.959 114.734 115.700 -0.011 0.000 4.085 126 S HA -0.059 4.532 4.470 -0.018 -0.132 0.189 126 S C -0.326 174.253 174.600 -0.035 0.000 1.392 126 S CA 0.287 58.474 58.200 -0.022 0.000 0.972 126 S CB -1.221 61.966 63.200 -0.022 0.000 1.482 126 S HN -0.062 8.245 8.310 -0.005 0.000 0.446 127 K N -0.368 120.002 120.400 -0.051 0.000 2.410 127 K HA 0.232 4.523 4.320 -0.049 0.000 0.200 127 K C 1.165 177.718 176.600 -0.078 0.000 1.023 127 K CA -0.217 56.033 56.287 -0.062 0.000 1.149 127 K CB -0.125 32.333 32.500 -0.070 0.000 0.859 127 K HN 0.045 8.190 8.250 -0.055 0.072 0.514 128 G N 1.124 109.880 108.800 -0.073 0.000 3.078 128 G HA2 -0.570 3.387 3.960 -0.004 0.000 0.227 128 G HA3 -0.570 3.361 3.960 -0.048 0.000 0.227 128 G C -0.758 174.028 174.900 -0.189 0.000 1.306 128 G CA 0.891 45.951 45.100 -0.066 0.000 0.841 128 G HN -0.031 8.150 8.290 -0.056 0.075 0.530 129 N N 5.284 123.859 118.700 -0.209 0.000 2.452 129 N HA -0.085 4.647 4.740 -0.306 -0.175 0.266 129 N C -1.467 173.795 175.510 -0.414 0.000 1.175 129 N CA 0.533 53.410 53.050 -0.289 0.000 0.945 129 N CB 0.598 38.967 38.487 -0.198 0.000 1.063 129 N HN -0.129 8.062 8.380 -0.150 0.100 0.472 130 V N 7.330 126.861 119.914 -0.637 0.000 2.686 130 V HA 0.178 4.244 4.120 -0.434 -0.207 0.306 130 V C -2.260 173.481 176.094 -0.590 0.000 1.065 130 V CA -0.711 61.192 62.300 -0.661 0.000 0.894 130 V CB 4.255 35.441 31.823 -1.063 0.000 1.004 130 V HN 1.003 8.777 8.190 -0.693 0.000 0.424 131 D N 7.415 127.572 120.400 -0.405 0.000 2.443 131 D HA 0.410 4.867 4.640 -0.544 -0.144 0.221 131 D C -1.788 174.456 176.300 -0.093 0.000 1.097 131 D CA -0.327 53.433 54.000 -0.401 0.000 0.865 131 D CB 1.119 41.626 40.800 -0.489 0.000 1.034 131 D HN 0.744 8.833 8.370 -0.284 0.112 0.511 132 L N 5.777 126.897 121.223 -0.172 0.000 2.264 132 L HA 0.372 4.843 4.340 -0.068 -0.172 0.287 132 L C -2.187 174.568 176.870 -0.191 0.000 1.039 132 L CA -1.134 53.592 54.840 -0.191 0.000 0.829 132 L CB 1.821 43.674 42.059 -0.343 0.000 1.211 132 L HN 0.942 8.960 8.230 -0.355 0.000 0.427 133 V N 7.095 126.938 119.914 -0.118 0.000 2.385 133 V HA 0.019 4.110 4.120 -0.305 -0.154 0.269 133 V C -0.880 175.183 176.094 -0.051 0.000 1.043 133 V CA -0.508 61.675 62.300 -0.196 0.000 0.906 133 V CB 0.413 32.082 31.823 -0.257 0.000 0.995 133 V HN 1.002 9.101 8.190 0.027 0.107 0.467 134 F N 7.886 127.921 119.950 0.142 0.000 2.439 134 F HA 0.139 5.006 4.527 0.301 -0.160 0.356 134 F C -0.710 175.286 175.800 0.327 0.000 1.161 134 F CA -0.892 57.264 58.000 0.260 0.000 1.151 134 F CB -0.325 38.820 39.000 0.241 0.000 1.222 134 F HN 1.003 9.245 8.300 0.089 0.111 0.558 135 L N 7.442 128.938 121.223 0.456 0.000 2.375 135 L HA 0.418 5.137 4.340 0.359 -0.163 0.276 135 L C -1.834 175.403 176.870 0.611 0.000 1.162 135 L CA -1.506 53.562 54.840 0.379 0.000 0.991 135 L CB -0.124 42.004 42.059 0.114 0.000 1.315 135 L HN 0.621 8.992 8.230 0.428 0.116 0.431 136 F N 5.071 125.322 119.950 0.502 0.000 2.420 136 F HA 0.739 5.696 4.527 0.466 -0.151 0.342 136 F C -1.769 174.303 175.800 0.452 0.000 1.113 136 F CA -4.084 54.192 58.000 0.460 0.000 1.059 136 F CB 2.176 41.341 39.000 0.275 0.000 1.128 136 F HN 0.763 9.478 8.300 0.691 0.000 0.475 137 D N 3.330 123.882 120.400 0.254 0.000 2.304 137 D HA 0.119 4.256 4.640 -1.128 -0.175 0.250 137 D C 0.040 176.326 176.300 -0.022 0.000 1.107 137 D CA -0.116 53.651 54.000 -0.388 0.000 0.885 137 D CB 2.467 43.039 40.800 -0.380 0.000 1.192 137 D HN 0.467 9.117 8.370 0.466 0.000 0.436 138 G N 3.630 112.274 108.800 -0.261 0.000 4.864 138 G HA2 0.296 3.990 3.960 -0.444 0.000 0.280 138 G HA3 0.296 4.146 3.960 -0.457 -0.164 0.280 138 G C -1.105 173.626 174.900 -0.282 0.000 1.239 138 G CA -0.815 44.083 45.100 -0.335 0.000 0.951 138 G HN 0.721 8.707 8.290 -0.505 0.000 0.583 139 S N 1.662 117.199 115.700 -0.271 0.000 2.600 139 S HA 0.105 4.534 4.470 -0.288 -0.131 0.265 139 S C 1.926 176.370 174.600 -0.260 0.000 1.325 139 S CA 0.125 58.165 58.200 -0.266 0.000 1.002 139 S CB 1.856 64.916 63.200 -0.232 0.000 0.921 139 S HN 0.041 8.557 8.310 -0.237 -0.348 0.554 140 M N -0.239 119.216 119.600 -0.242 0.000 2.260 140 M HA -0.281 4.004 4.480 -0.326 0.000 0.261 140 M C 0.817 177.040 176.300 -0.129 0.000 1.066 140 M CA 2.571 57.737 55.300 -0.222 0.000 1.082 140 M CB -0.703 31.799 32.600 -0.163 0.000 1.388 140 M HN 0.598 8.689 8.290 -0.218 0.068 0.419 141 S N -0.711 114.953 115.700 -0.059 0.000 2.374 141 S HA -0.252 4.284 4.470 0.111 0.000 0.227 141 S C 0.527 175.177 174.600 0.084 0.000 1.037 141 S CA 2.123 60.366 58.200 0.070 0.000 1.024 141 S CB -0.036 63.226 63.200 0.104 0.000 0.861 141 S HN -0.053 8.181 8.310 -0.092 0.021 0.456 142 L N 1.673 122.920 121.223 0.039 0.000 2.380 142 L HA -0.072 4.469 4.340 0.056 -0.168 0.273 142 L C -0.697 176.181 176.870 0.013 0.000 1.138 142 L CA 0.684 55.553 54.840 0.048 0.000 0.832 142 L CB 0.620 42.733 42.059 0.090 0.000 1.124 142 L HN -0.405 7.663 8.230 -0.030 0.145 0.454 143 Q N 1.178 120.966 119.800 -0.021 0.000 2.248 143 Q HA 0.516 4.856 4.340 0.001 0.000 0.263 143 Q C -0.953 175.073 176.000 0.043 0.000 1.007 143 Q CA -3.418 52.384 55.803 -0.002 0.000 0.877 143 Q CB -0.323 28.396 28.738 -0.031 0.000 1.315 143 Q HN 0.404 8.954 8.270 -0.116 -0.349 0.454 144 P HA -0.331 4.222 4.420 0.222 0.000 0.214 144 P C 0.855 178.186 177.300 0.051 0.000 1.169 144 P CA 3.660 66.831 63.100 0.118 0.000 0.908 144 P CB -0.256 31.496 31.700 0.087 0.000 0.791 145 D N -4.620 115.775 120.400 -0.009 0.000 2.123 145 D HA -0.320 4.306 4.640 -0.024 0.000 0.196 145 D C 2.319 178.552 176.300 -0.112 0.000 0.992 145 D CA 3.704 57.678 54.000 -0.043 0.000 0.833 145 D CB -1.107 39.671 40.800 -0.037 0.000 0.954 145 D HN 0.599 8.964 8.370 -0.008 0.000 0.455 146 E N 0.195 120.246 120.200 -0.248 0.000 2.047 146 E HA -0.310 3.679 4.350 -0.600 0.000 0.191 146 E C 2.409 178.806 176.600 -0.338 0.000 0.987 146 E CA 2.288 58.302 56.400 -0.644 0.000 0.799 146 E CB -0.206 28.712 29.700 -1.304 0.000 0.752 146 E HN -0.628 7.491 8.360 -0.197 0.123 0.449 147 F N 1.844 121.592 119.950 -0.336 0.000 2.134 147 F HA -0.387 4.045 4.527 -0.159 0.000 0.299 147 F C 1.799 177.501 175.800 -0.163 0.000 1.097 147 F CA 3.159 61.014 58.000 -0.241 0.000 1.264 147 F CB 0.153 38.876 39.000 -0.463 0.000 1.001 147 F HN 0.255 8.543 8.300 -0.020 0.000 0.479 148 Q N -1.717 118.044 119.800 -0.065 0.000 2.135 148 Q HA -0.425 3.779 4.340 -0.226 0.000 0.204 148 Q C 2.792 178.714 176.000 -0.130 0.000 0.981 148 Q CA 3.190 58.910 55.803 -0.137 0.000 0.856 148 Q CB -0.790 27.907 28.738 -0.068 0.000 0.902 148 Q HN 0.531 8.708 8.270 0.023 0.107 0.425 149 K N 0.132 120.489 120.400 -0.071 0.000 2.097 149 K HA -0.281 4.026 4.320 -0.021 0.000 0.206 149 K C 2.502 179.114 176.600 0.019 0.000 1.049 149 K CA 3.273 59.557 56.287 -0.005 0.000 0.933 149 K CB -0.248 32.294 32.500 0.069 0.000 0.717 149 K HN -0.145 7.973 8.250 -0.075 0.086 0.442 150 I N 0.161 120.737 120.570 0.011 0.000 2.163 150 I HA -0.471 3.737 4.170 0.063 0.000 0.243 150 I C 1.945 177.938 176.117 -0.207 0.000 1.085 150 I CA 3.306 64.600 61.300 -0.009 0.000 1.347 150 I CB -1.075 36.989 38.000 0.106 0.000 1.044 150 I HN -0.019 8.114 8.210 0.002 0.079 0.408 151 L N -0.989 119.998 121.223 -0.392 0.000 2.012 151 L HA -0.500 3.460 4.340 -0.632 0.000 0.210 151 L C 1.987 178.667 176.870 -0.317 0.000 1.073 151 L CA 3.491 58.052 54.840 -0.464 0.000 0.748 151 L CB -1.056 40.735 42.059 -0.447 0.000 0.891 151 L HN 0.289 8.270 8.230 -0.414 0.000 0.431 152 D N -0.779 119.494 120.400 -0.211 0.000 2.116 152 D HA -0.369 4.139 4.640 -0.219 0.000 0.193 152 D C 1.955 178.125 176.300 -0.217 0.000 0.998 152 D CA 3.564 57.450 54.000 -0.190 0.000 0.836 152 D CB 0.012 40.737 40.800 -0.125 0.000 0.951 152 D HN 0.096 8.240 8.370 -0.187 0.113 0.449 153 F N 0.624 120.414 119.950 -0.266 0.000 2.043 153 F HA -0.412 3.968 4.527 -0.244 0.000 0.297 153 F C 1.584 177.189 175.800 -0.325 0.000 1.121 153 F CA 3.508 61.368 58.000 -0.233 0.000 1.199 153 F CB 0.147 39.085 39.000 -0.103 0.000 0.968 153 F HN -0.024 8.316 8.300 0.068 0.000 0.478 154 M N -1.574 117.747 119.600 -0.465 0.000 2.065 154 M HA -0.607 3.085 4.480 -1.313 0.000 0.259 154 M C 1.993 177.901 176.300 -0.653 0.000 1.069 154 M CA 4.210 58.941 55.300 -0.948 0.000 1.110 154 M CB -0.324 31.580 32.600 -1.159 0.000 1.328 154 M HN -0.484 7.698 8.290 -0.179 0.000 0.405 155 K N -0.496 119.620 120.400 -0.473 0.000 2.074 155 K HA -0.461 3.667 4.320 -0.320 0.000 0.209 155 K C 1.936 178.320 176.600 -0.360 0.000 1.048 155 K CA 3.640 59.714 56.287 -0.356 0.000 0.926 155 K CB -0.310 32.017 32.500 -0.288 0.000 0.713 155 K HN 0.245 8.227 8.250 -0.446 0.000 0.444 156 D N -0.554 119.571 120.400 -0.457 0.000 2.087 156 D HA -0.263 4.119 4.640 -0.431 0.000 0.192 156 D C 2.341 178.460 176.300 -0.303 0.000 0.993 156 D CA 3.469 57.140 54.000 -0.548 0.000 0.828 156 D CB -0.323 39.787 40.800 -1.150 0.000 0.968 156 D HN 0.158 8.041 8.370 -0.490 0.193 0.448 157 V N 0.085 119.853 119.914 -0.243 0.000 2.252 157 V HA -0.571 3.685 4.120 0.227 0.000 0.249 157 V C 2.021 178.001 176.094 -0.189 0.000 1.056 157 V CA 4.222 66.506 62.300 -0.026 0.000 1.022 157 V CB -0.676 31.154 31.823 0.011 0.000 0.641 157 V HN -0.263 7.649 8.190 -0.463 0.000 0.445 158 M N -1.038 118.294 119.600 -0.447 0.000 2.080 158 M HA -0.537 3.266 4.480 -1.130 0.000 0.260 158 M C 2.590 178.786 176.300 -0.173 0.000 1.068 158 M CA 4.328 59.273 55.300 -0.592 0.000 1.109 158 M CB -0.450 31.841 32.600 -0.515 0.000 1.342 158 M HN 0.372 8.403 8.290 -0.431 0.000 0.405 159 K N 0.014 120.332 120.400 -0.136 0.000 1.991 159 K HA -0.212 4.095 4.320 -0.021 0.000 0.212 159 K C 3.272 179.876 176.600 0.007 0.000 1.049 159 K CA 2.538 58.792 56.287 -0.055 0.000 0.932 159 K CB -0.623 31.822 32.500 -0.092 0.000 0.717 159 K HN 0.276 8.300 8.250 -0.200 0.107 0.441 160 K N -0.738 119.671 120.400 0.016 0.000 2.063 160 K HA -0.214 4.142 4.320 0.059 0.000 0.208 160 K C 1.965 178.605 176.600 0.067 0.000 1.048 160 K CA 2.577 58.903 56.287 0.065 0.000 0.928 160 K CB 0.015 32.598 32.500 0.139 0.000 0.713 160 K HN -0.183 8.058 8.250 -0.016 0.000 0.442 161 L N -3.157 118.115 121.223 0.081 0.000 3.036 161 L HA 0.190 4.575 4.340 0.074 0.000 0.237 161 L C -0.844 176.221 176.870 0.325 0.000 1.319 161 L CA -1.506 53.415 54.840 0.135 0.000 1.112 161 L CB -1.001 41.101 42.059 0.073 0.000 1.480 161 L HN 0.111 8.369 8.230 0.056 0.006 0.506 162 S N 2.971 118.823 115.700 0.253 0.000 4.051 162 S HA -0.049 4.754 4.470 0.531 -0.014 0.215 162 S C -0.816 173.971 174.600 0.312 0.000 1.289 162 S CA 1.006 59.405 58.200 0.330 0.000 0.907 162 S CB -1.509 61.800 63.200 0.181 0.000 1.603 162 S HN -0.341 7.910 8.310 0.156 0.152 0.453 163 N N 1.846 120.806 118.700 0.433 0.000 2.484 163 N HA 0.126 5.007 4.740 0.235 0.000 0.269 163 N C 0.238 175.987 175.510 0.398 0.000 1.237 163 N CA -0.147 53.095 53.050 0.320 0.000 0.838 163 N CB 2.402 41.020 38.487 0.217 0.000 1.593 163 N HN -0.210 8.487 8.380 0.608 0.047 0.485 164 T N 3.255 117.965 114.554 0.261 0.000 2.802 164 T HA -0.397 4.143 4.350 0.317 0.000 0.269 164 T C 1.462 176.245 174.700 0.139 0.000 1.062 164 T CA 3.866 66.095 62.100 0.215 0.000 1.133 164 T CB -0.118 68.809 68.868 0.098 0.000 0.852 164 T HN 0.447 8.792 8.240 0.176 0.000 0.485 165 S N 2.281 118.055 115.700 0.124 0.000 2.365 165 S HA -0.337 4.100 4.470 -0.055 0.000 0.225 165 S C 0.214 174.691 174.600 -0.205 0.000 1.039 165 S CA 2.717 60.927 58.200 0.017 0.000 1.033 165 S CB -0.339 62.950 63.200 0.150 0.000 0.887 165 S HN -0.022 8.348 8.310 0.180 0.048 0.447 166 Y N 2.021 122.253 120.300 -0.113 0.000 2.454 166 Y HA 0.484 4.922 4.550 -0.462 -0.165 0.345 166 Y C -0.958 174.559 175.900 -0.639 0.000 0.970 166 Y CA -0.991 56.848 58.100 -0.435 0.000 1.204 166 Y CB -0.554 37.654 38.460 -0.420 0.000 1.122 166 Y HN -0.384 8.087 8.280 0.331 0.007 0.514 167 Q N 2.923 122.374 119.800 -0.580 0.000 2.267 167 Q HA 0.193 4.414 4.340 -0.199 0.000 0.255 167 Q C -1.261 174.360 176.000 -0.632 0.000 0.923 167 Q CA -0.036 55.544 55.803 -0.372 0.000 0.925 167 Q CB 1.457 30.121 28.738 -0.123 0.000 1.195 167 Q HN 0.846 8.729 8.270 -0.646 0.000 0.417 168 F N 1.803 121.598 119.950 -0.259 0.000 2.538 168 F HA 0.950 5.662 4.527 -0.041 -0.210 0.325 168 F C -0.394 175.500 175.800 0.157 0.000 1.066 168 F CA -2.054 55.941 58.000 -0.007 0.000 0.946 168 F CB 4.181 43.214 39.000 0.056 0.000 1.199 168 F HN 0.319 8.291 8.300 -0.546 0.000 0.473 169 A N -1.141 121.638 122.820 -0.070 0.000 2.515 169 A HA 0.429 4.423 4.320 -0.687 -0.086 0.296 169 A C -2.765 174.446 177.584 -0.622 0.000 1.094 169 A CA -1.460 50.194 52.037 -0.638 0.000 0.718 169 A CB 3.920 22.217 19.000 -1.173 0.000 1.307 169 A HN 0.723 8.849 8.150 -0.041 0.000 0.408 170 A N -0.289 121.909 122.820 -1.037 0.000 2.381 170 A HA 0.776 5.345 4.320 0.120 -0.176 0.299 170 A C -2.567 174.998 177.584 -0.033 0.000 1.049 170 A CA -1.167 50.702 52.037 -0.279 0.000 0.715 170 A CB 3.308 22.202 19.000 -0.177 0.000 1.222 170 A HN 0.872 8.088 8.150 -1.385 0.103 0.428 171 V N 4.988 125.032 119.914 0.217 0.000 2.350 171 V HA 0.316 4.689 4.120 0.136 -0.171 0.285 171 V C -1.341 174.794 176.094 0.069 0.000 1.014 171 V CA -1.142 61.264 62.300 0.177 0.000 0.831 171 V CB 2.068 34.002 31.823 0.185 0.000 1.000 171 V HN 0.992 9.286 8.190 0.361 0.112 0.433 172 Q N 8.415 128.077 119.800 -0.230 0.000 2.352 172 Q HA 0.508 3.920 4.340 -1.860 -0.187 0.260 172 Q C -1.306 174.615 176.000 -0.132 0.000 0.976 172 Q CA -0.074 55.264 55.803 -0.775 0.000 0.881 172 Q CB 2.173 30.584 28.738 -0.544 0.000 1.235 172 Q HN 0.706 8.860 8.270 -0.043 0.090 0.419 173 F N 2.346 122.128 119.950 -0.279 0.000 2.613 173 F HA 1.097 5.696 4.527 -0.115 -0.141 0.314 173 F C -2.412 173.335 175.800 -0.088 0.000 1.075 173 F CA -2.564 55.371 58.000 -0.108 0.000 0.945 173 F CB 3.648 42.653 39.000 0.009 0.000 1.310 173 F HN 0.705 8.826 8.300 -0.299 0.000 0.467 174 S N -1.103 114.497 115.700 -0.167 0.000 4.261 174 S HA 0.485 4.800 4.470 -0.429 -0.102 0.262 174 S C 1.409 175.999 174.600 -0.016 0.000 1.063 174 S CA -0.562 57.498 58.200 -0.233 0.000 1.355 174 S CB 0.894 63.956 63.200 -0.230 0.000 1.629 174 S HN 0.745 9.005 8.310 0.090 0.104 0.658 175 T N 4.771 119.286 114.554 -0.065 0.000 2.699 175 T HA -0.292 4.051 4.350 -0.010 0.000 0.268 175 T C 0.124 174.780 174.700 -0.072 0.000 1.036 175 T CA 3.835 65.906 62.100 -0.048 0.000 1.147 175 T CB 0.207 69.024 68.868 -0.086 0.000 0.862 175 T HN 0.291 8.519 8.240 -0.110 -0.054 0.446 176 S N -2.632 112.977 115.700 -0.152 0.000 2.681 176 S HA 0.367 4.509 4.470 -0.546 0.000 0.299 176 S C -1.718 172.726 174.600 -0.259 0.000 1.113 176 S CA -1.589 56.392 58.200 -0.365 0.000 1.013 176 S CB 2.874 65.853 63.200 -0.368 0.000 1.076 176 S HN -0.546 7.669 8.310 -0.136 0.013 0.534 177 Y N -3.439 116.787 120.300 -0.124 0.000 2.387 177 Y HA 0.713 5.398 4.550 0.025 -0.120 0.330 177 Y C -0.478 175.281 175.900 -0.235 0.000 1.133 177 Y CA -2.355 55.650 58.100 -0.159 0.000 1.152 177 Y CB 1.851 40.113 38.460 -0.330 0.000 1.215 177 Y HN -0.025 7.198 8.280 -1.762 0.000 0.466 178 K N 3.116 123.538 120.400 0.037 0.000 2.716 178 K HA 0.332 4.655 4.320 0.005 0.000 0.249 178 K C -0.947 175.701 176.600 0.080 0.000 1.004 178 K CA -0.811 55.479 56.287 0.004 0.000 0.968 178 K CB 2.437 34.888 32.500 -0.082 0.000 1.214 178 K HN 0.898 9.208 8.250 0.101 0.000 0.476 179 T N 11.376 126.046 114.554 0.193 0.000 2.736 179 T HA -0.254 4.295 4.350 0.137 -0.118 0.275 179 T C -0.106 174.692 174.700 0.164 0.000 0.962 179 T CA 2.500 64.712 62.100 0.186 0.000 1.214 179 T CB -0.376 68.636 68.868 0.239 0.000 0.904 179 T HN 0.701 9.089 8.240 0.246 0.000 0.529 180 E N 5.695 125.974 120.200 0.131 0.000 2.046 180 E HA -0.068 4.307 4.350 0.042 0.000 0.190 180 E C 0.212 177.140 176.600 0.547 0.000 0.982 180 E CA 2.285 58.846 56.400 0.268 0.000 0.800 180 E CB 1.066 30.981 29.700 0.358 0.000 0.756 180 E HN 0.471 8.781 8.360 0.094 0.106 0.449 181 F N -8.317 111.795 119.950 0.270 0.000 2.693 181 F HA 0.369 5.043 4.527 0.244 0.000 0.309 181 F C -2.948 172.919 175.800 0.112 0.000 1.129 181 F CA -1.527 56.610 58.000 0.229 0.000 0.948 181 F CB 2.306 41.460 39.000 0.257 0.000 1.315 181 F HN -0.466 7.728 8.300 -0.175 0.000 0.447 182 D N -0.089 120.431 120.400 0.199 0.000 2.525 182 D HA 0.382 4.733 4.640 -0.482 0.000 0.249 182 D C 0.794 177.157 176.300 0.105 0.000 1.072 182 D CA -2.442 51.492 54.000 -0.111 0.000 1.067 182 D CB 3.922 44.676 40.800 -0.076 0.000 1.282 182 D HN 0.338 9.342 8.370 0.379 -0.407 0.587 183 F N -0.198 119.847 119.950 0.159 0.000 2.065 183 F HA -0.163 4.710 4.527 0.270 -0.184 0.298 183 F C 2.865 178.812 175.800 0.244 0.000 1.112 183 F CA 3.491 61.605 58.000 0.191 0.000 1.212 183 F CB -0.086 38.938 39.000 0.039 0.000 0.975 183 F HN 0.585 8.483 8.300 -0.669 0.000 0.476 184 S N -0.339 115.561 115.700 0.333 0.000 2.372 184 S HA -0.511 4.046 4.470 0.145 0.000 0.227 184 S C 2.063 176.750 174.600 0.145 0.000 1.044 184 S CA 4.494 62.805 58.200 0.185 0.000 1.050 184 S CB -1.085 62.192 63.200 0.129 0.000 0.901 184 S HN 0.330 8.738 8.310 0.328 0.099 0.447 185 D N 3.661 124.211 120.400 0.250 0.000 2.092 185 D HA -0.336 4.411 4.640 0.179 0.000 0.193 185 D C 1.922 178.402 176.300 0.300 0.000 0.994 185 D CA 3.460 57.654 54.000 0.324 0.000 0.828 185 D CB -0.446 40.675 40.800 0.534 0.000 0.963 185 D HN -0.102 8.438 8.370 0.283 0.000 0.450 186 Y N 1.381 121.878 120.300 0.329 0.000 2.081 186 Y HA -0.470 4.196 4.550 0.193 0.000 0.280 186 Y C 2.077 178.076 175.900 0.165 0.000 1.163 186 Y CA 3.373 61.639 58.100 0.277 0.000 1.135 186 Y CB 0.042 38.780 38.460 0.464 0.000 0.970 186 Y HN -0.040 8.631 8.280 0.651 0.000 0.498 187 V N -0.583 119.316 119.914 -0.026 0.000 2.332 187 V HA -0.526 3.403 4.120 -0.318 0.000 0.248 187 V C 1.971 177.894 176.094 -0.286 0.000 1.055 187 V CA 4.095 66.294 62.300 -0.169 0.000 1.038 187 V CB -0.629 31.211 31.823 0.029 0.000 0.651 187 V HN 0.353 8.611 8.190 0.293 0.108 0.450 188 K N -0.326 119.864 120.400 -0.349 0.000 1.984 188 K HA -0.215 3.810 4.320 -0.493 0.000 0.209 188 K C 1.755 177.988 176.600 -0.613 0.000 1.046 188 K CA 2.916 58.821 56.287 -0.637 0.000 0.934 188 K CB 0.485 32.374 32.500 -1.019 0.000 0.717 188 K HN -0.209 7.705 8.250 -0.247 0.188 0.438 189 W N -4.095 117.143 121.300 -0.105 0.000 2.539 189 W HA -0.067 4.543 4.660 -0.084 0.000 0.281 189 W C -0.158 176.265 176.519 -0.160 0.000 1.220 189 W CA -0.107 57.172 57.345 -0.110 0.000 1.332 189 W CB 0.808 30.215 29.460 -0.088 0.000 1.095 189 W HN 0.007 7.923 8.180 -0.440 0.000 0.571 190 K N -2.651 117.686 120.400 -0.106 0.000 3.071 190 K HA -0.418 3.659 4.320 -0.464 -0.036 0.262 190 K C -1.992 174.603 176.600 -0.009 0.000 0.977 190 K CA 1.209 57.364 56.287 -0.221 0.000 0.721 190 K CB -2.799 29.540 32.500 -0.269 0.000 1.293 190 K HN -0.041 7.970 8.250 -0.214 0.112 0.475 191 D N -2.838 117.580 120.400 0.030 0.000 2.763 191 D HA 0.370 5.010 4.640 0.001 0.000 0.235 191 D C -1.606 174.647 176.300 -0.078 0.000 1.334 191 D CA -2.518 51.479 54.000 -0.006 0.000 0.950 191 D CB 2.598 43.394 40.800 -0.007 0.000 1.433 191 D HN -0.434 7.952 8.370 0.052 0.016 0.580 192 P HA -0.048 4.199 4.420 -0.288 0.000 0.216 192 P C 0.411 177.596 177.300 -0.192 0.000 1.153 192 P CA 2.311 65.294 63.100 -0.195 0.000 0.848 192 P CB 0.510 32.096 31.700 -0.190 0.000 0.787 193 D N -1.110 119.204 120.400 -0.144 0.000 2.123 193 D HA -0.263 4.299 4.640 -0.129 0.000 0.196 193 D C 1.568 177.792 176.300 -0.127 0.000 0.992 193 D CA 3.515 57.440 54.000 -0.126 0.000 0.833 193 D CB -0.768 39.970 40.800 -0.103 0.000 0.954 193 D HN 0.185 8.521 8.370 -0.124 -0.041 0.455 194 A N -1.548 121.187 122.820 -0.142 0.000 1.858 194 A HA -0.212 4.001 4.320 -0.178 0.000 0.216 194 A C 2.444 179.906 177.584 -0.205 0.000 1.190 194 A CA 2.658 54.584 52.037 -0.185 0.000 0.617 194 A CB -0.240 18.639 19.000 -0.201 0.000 0.827 194 A HN -0.042 8.385 8.150 -0.127 -0.353 0.443 195 L N -2.100 118.974 121.223 -0.248 0.000 2.079 195 L HA -0.356 3.854 4.340 -0.216 0.000 0.210 195 L C 2.509 179.320 176.870 -0.099 0.000 1.081 195 L CA 2.921 57.550 54.840 -0.353 0.000 0.752 195 L CB -0.057 41.419 42.059 -0.972 0.000 0.896 195 L HN -0.078 7.950 8.230 -0.238 0.059 0.433 196 L N -5.014 116.168 121.223 -0.069 0.000 2.599 196 L HA -0.172 4.316 4.340 0.247 0.000 0.230 196 L C 1.392 178.310 176.870 0.080 0.000 1.141 196 L CA 0.743 55.627 54.840 0.074 0.000 0.877 196 L CB -1.189 40.847 42.059 -0.038 0.000 1.009 196 L HN 0.478 8.493 8.230 -0.163 0.116 0.447 197 K N -0.085 120.336 120.400 0.035 0.000 2.211 197 K HA -0.321 4.010 4.320 0.018 0.000 0.204 197 K C 1.011 177.693 176.600 0.137 0.000 1.047 197 K CA 2.604 58.913 56.287 0.037 0.000 0.935 197 K CB -0.815 31.664 32.500 -0.036 0.000 0.728 197 K HN 0.075 8.131 8.250 -0.024 0.180 0.452 198 H N -1.236 117.879 119.070 0.074 0.000 2.521 198 H HA -0.136 4.467 4.556 0.078 0.000 0.286 198 H C -0.103 175.311 175.328 0.144 0.000 1.034 198 H CA 0.116 56.231 56.048 0.111 0.000 1.278 198 H CB 0.791 30.646 29.762 0.156 0.000 1.386 198 H HN -0.360 8.052 8.280 0.280 0.036 0.567 199 V N 1.200 121.241 119.914 0.212 0.000 2.434 199 V HA -0.282 4.242 4.120 0.174 -0.299 0.281 199 V C -0.554 175.654 176.094 0.189 0.000 1.005 199 V CA 1.683 64.099 62.300 0.192 0.000 1.089 199 V CB -0.968 30.966 31.823 0.184 0.000 0.978 199 V HN -0.328 7.815 8.190 0.208 0.172 0.474 200 K N 7.027 127.530 120.400 0.171 0.000 2.483 200 K HA 0.152 4.579 4.320 0.177 0.000 0.256 200 K C -1.671 175.052 176.600 0.206 0.000 0.961 200 K CA -1.766 54.620 56.287 0.165 0.000 0.873 200 K CB 1.399 33.960 32.500 0.102 0.000 1.107 200 K HN 0.003 8.323 8.250 0.117 0.000 0.432 201 H N 6.469 125.609 119.070 0.116 0.000 3.138 201 H HA -0.251 4.430 4.556 -0.055 -0.158 0.275 201 H C 0.476 175.700 175.328 -0.173 0.000 0.997 201 H CA 0.467 56.468 56.048 -0.078 0.000 1.460 201 H CB 0.148 29.798 29.762 -0.187 0.000 1.524 201 H HN 0.465 8.940 8.280 0.325 0.000 0.532 202 M N 7.487 127.057 119.600 -0.050 0.000 2.123 202 M HA -0.325 4.093 4.480 -0.103 0.000 0.263 202 M C 0.548 176.691 176.300 -0.262 0.000 1.069 202 M CA 2.672 57.885 55.300 -0.145 0.000 1.133 202 M CB 0.961 33.480 32.600 -0.134 0.000 1.356 202 M HN 0.896 9.618 8.290 0.028 -0.414 0.415 203 L N -4.788 116.184 121.223 -0.419 0.000 3.533 203 L HA -0.386 3.660 4.340 -0.524 -0.020 0.477 203 L C -1.259 175.451 176.870 -0.267 0.000 1.306 203 L CA 0.367 54.939 54.840 -0.446 0.000 0.850 203 L CB -3.002 38.769 42.059 -0.480 0.000 1.654 203 L HN 0.118 8.085 8.230 -0.438 0.000 0.863 204 L N -4.705 116.381 121.223 -0.229 0.000 2.867 204 L HA 0.603 4.853 4.340 -0.150 0.000 0.235 204 L C -0.086 176.689 176.870 -0.158 0.000 2.007 204 L CA -2.166 52.573 54.840 -0.168 0.000 2.313 204 L CB 1.587 43.560 42.059 -0.144 0.000 2.475 204 L HN -0.793 7.284 8.230 -0.255 0.000 0.585 205 L N -3.495 117.653 121.223 -0.124 0.000 2.867 205 L HA 0.022 4.295 4.340 -0.112 0.000 0.158 205 L C 0.137 176.941 176.870 -0.109 0.000 1.387 205 L CA 0.868 55.646 54.840 -0.103 0.000 1.696 205 L CB 0.941 42.961 42.059 -0.066 0.000 2.480 205 L HN 0.297 8.461 8.230 -0.110 0.000 0.522 206 T N -2.095 112.444 114.554 -0.025 0.000 3.318 206 T HA 0.219 4.548 4.350 -0.036 0.000 0.304 206 T C -1.177 173.699 174.700 0.292 0.000 1.051 206 T CA -0.048 62.100 62.100 0.080 0.000 1.546 206 T CB 0.088 68.975 68.868 0.032 0.000 0.875 206 T HN 0.220 8.455 8.240 -0.008 0.000 0.578 207 N N 6.674 125.588 118.700 0.357 0.000 3.303 207 N HA 0.159 4.991 4.740 0.153 0.000 0.304 207 N C 0.053 175.722 175.510 0.264 0.000 1.302 207 N CA -2.172 51.033 53.050 0.260 0.000 1.213 207 N CB -1.192 37.403 38.487 0.180 0.000 1.481 207 N HN 0.619 9.081 8.380 0.362 0.135 0.546 208 T N 3.742 118.449 114.554 0.257 0.000 2.720 208 T HA -0.312 3.588 4.350 -0.751 0.000 0.268 208 T C 1.533 176.203 174.700 -0.049 0.000 1.037 208 T CA 4.557 66.603 62.100 -0.090 0.000 1.144 208 T CB -0.223 68.697 68.868 0.086 0.000 0.864 208 T HN -0.193 8.195 8.240 0.356 0.065 0.444 209 F N 1.150 120.979 119.950 -0.202 0.000 2.084 209 F HA -0.189 4.221 4.527 -0.196 0.000 0.296 209 F C 2.115 177.870 175.800 -0.075 0.000 1.111 209 F CA 2.992 60.893 58.000 -0.166 0.000 1.224 209 F CB -1.062 37.841 39.000 -0.162 0.000 0.991 209 F HN -0.408 8.152 8.300 0.433 0.000 0.471 210 G N -1.584 107.333 108.800 0.195 0.000 2.440 210 G HA2 -0.443 3.612 3.960 0.159 0.000 0.218 210 G HA3 -0.443 3.742 3.960 0.240 -0.081 0.218 210 G C 0.595 175.594 174.900 0.165 0.000 1.154 210 G CA 2.071 47.285 45.100 0.190 0.000 0.767 210 G HN 0.238 8.925 8.290 0.207 -0.272 0.552 211 A N 1.666 124.571 122.820 0.141 0.000 1.930 211 A HA -0.316 4.120 4.320 0.194 0.000 0.217 211 A C 1.823 179.384 177.584 -0.038 0.000 1.175 211 A CA 2.931 55.012 52.037 0.074 0.000 0.627 211 A CB -0.359 18.567 19.000 -0.124 0.000 0.815 211 A HN 0.145 8.280 8.150 0.105 0.078 0.443 212 I N -0.917 119.587 120.570 -0.109 0.000 2.179 212 I HA -0.715 3.405 4.170 -0.082 0.000 0.242 212 I C 1.854 177.931 176.117 -0.065 0.000 1.088 212 I CA 4.706 65.941 61.300 -0.108 0.000 1.357 212 I CB -0.380 37.501 38.000 -0.199 0.000 1.051 212 I HN 0.485 8.428 8.210 -0.134 0.186 0.409 213 N N -0.538 118.133 118.700 -0.049 0.000 2.069 213 N HA -0.420 4.289 4.740 -0.050 0.000 0.191 213 N C 2.290 177.761 175.510 -0.065 0.000 1.031 213 N CA 4.047 57.074 53.050 -0.038 0.000 0.852 213 N CB 0.141 38.630 38.487 0.003 0.000 1.018 213 N HN 0.087 8.448 8.380 -0.033 0.000 0.423 214 Y N 2.881 123.012 120.300 -0.281 0.000 2.053 214 Y HA -0.370 3.926 4.550 -0.422 0.000 0.277 214 Y C 2.055 177.803 175.900 -0.252 0.000 1.159 214 Y CA 3.525 61.344 58.100 -0.469 0.000 1.125 214 Y CB -0.189 37.600 38.460 -1.119 0.000 0.969 214 Y HN 0.333 8.478 8.280 -0.044 0.109 0.492 215 V N -0.425 119.336 119.914 -0.256 0.000 2.252 215 V HA -0.720 3.141 4.120 -0.433 0.000 0.249 215 V C 1.704 177.800 176.094 0.004 0.000 1.056 215 V CA 4.795 66.973 62.300 -0.203 0.000 1.022 215 V CB -0.264 31.551 31.823 -0.014 0.000 0.641 215 V HN 0.321 8.371 8.190 -0.052 0.109 0.445 216 A N -1.953 120.899 122.820 0.054 0.000 1.903 216 A HA -0.357 4.039 4.320 0.127 0.000 0.219 216 A C 0.968 178.568 177.584 0.025 0.000 1.191 216 A CA 3.046 55.119 52.037 0.061 0.000 0.638 216 A CB -0.205 18.767 19.000 -0.046 0.000 0.823 216 A HN 0.264 8.303 8.150 -0.006 0.108 0.451 217 T N -5.717 108.798 114.554 -0.065 0.000 2.983 217 T HA -0.116 4.211 4.350 -0.038 0.000 0.250 217 T C 2.035 176.671 174.700 -0.106 0.000 1.037 217 T CA 2.218 64.275 62.100 -0.071 0.000 1.142 217 T CB 1.487 70.314 68.868 -0.069 0.000 0.876 217 T HN -0.441 7.720 8.240 -0.112 0.012 0.455 218 E N 0.456 120.497 120.200 -0.265 0.000 2.099 218 E HA 0.074 4.324 4.350 -0.168 0.000 0.191 218 E C 1.488 177.907 176.600 -0.300 0.000 0.962 218 E CA 1.202 57.406 56.400 -0.328 0.000 0.826 218 E CB 0.162 29.502 29.700 -0.601 0.000 0.788 218 E HN 0.320 8.347 8.360 -0.379 0.106 0.461 219 V N -1.620 118.044 119.914 -0.417 0.000 2.346 219 V HA -0.227 3.706 4.120 -0.312 0.000 0.244 219 V C 1.361 177.392 176.094 -0.105 0.000 1.037 219 V CA 2.381 64.472 62.300 -0.350 0.000 1.029 219 V CB 0.734 32.251 31.823 -0.509 0.000 0.663 219 V HN -0.729 7.145 8.190 -0.528 0.000 0.454 220 F N -0.221 119.733 119.950 0.008 0.000 2.677 220 F HA -0.164 4.548 4.527 0.309 0.000 0.358 220 F C -1.129 174.687 175.800 0.027 0.000 1.266 220 F CA 1.273 59.334 58.000 0.101 0.000 1.262 220 F CB -2.426 36.581 39.000 0.011 0.000 1.684 220 F HN -0.387 7.992 8.300 0.131 0.000 0.671 221 R N 0.816 121.433 120.500 0.195 0.000 2.628 221 R HA 0.297 4.687 4.340 0.082 0.000 0.288 221 R C 0.385 176.743 176.300 0.096 0.000 0.980 221 R CA -1.400 54.763 56.100 0.105 0.000 0.891 221 R CB 3.078 33.412 30.300 0.057 0.000 1.188 221 R HN 0.091 8.440 8.270 0.226 0.057 0.450 222 E N 5.004 125.233 120.200 0.047 0.000 2.070 222 E HA -0.405 4.160 4.350 0.007 -0.211 0.197 222 E C 2.057 178.682 176.600 0.043 0.000 1.004 222 E CA 3.689 60.104 56.400 0.024 0.000 0.805 222 E CB -0.433 29.268 29.700 0.002 0.000 0.744 222 E HN 0.768 9.148 8.360 0.034 0.000 0.451 223 E N -0.837 119.389 120.200 0.043 0.000 2.130 223 E HA -0.244 4.127 4.350 0.036 0.000 0.196 223 E C 0.743 177.384 176.600 0.068 0.000 0.998 223 E CA 2.391 58.819 56.400 0.045 0.000 0.806 223 E CB -0.952 28.770 29.700 0.037 0.000 0.738 223 E HN 0.580 8.962 8.360 0.036 0.000 0.459 224 L N -3.593 117.688 121.223 0.096 0.000 2.592 224 L HA 0.162 4.567 4.340 0.107 0.000 0.227 224 L C 0.173 177.178 176.870 0.225 0.000 1.127 224 L CA -0.230 54.688 54.840 0.130 0.000 0.884 224 L CB 0.264 42.381 42.059 0.098 0.000 1.065 224 L HN -0.470 7.683 8.230 0.096 0.134 0.457 225 G N -3.358 105.559 108.800 0.195 0.000 2.154 225 G HA2 -0.335 3.718 3.960 0.085 0.000 0.186 225 G HA3 -0.335 3.843 3.960 0.240 -0.075 0.186 225 G C -1.355 173.564 174.900 0.032 0.000 1.000 225 G CA -0.434 44.766 45.100 0.167 0.000 0.664 225 G HN 0.016 8.162 8.290 0.129 0.221 0.513 226 A N 1.517 124.332 122.820 -0.009 0.000 2.544 226 A HA -0.036 3.940 4.320 -1.019 -0.267 0.301 226 A C -0.031 177.422 177.584 -0.218 0.000 1.368 226 A CA -0.691 51.130 52.037 -0.361 0.000 1.045 226 A CB -0.146 18.808 19.000 -0.076 0.000 1.129 226 A HN -0.057 8.072 8.150 0.139 0.105 0.540 227 R N 5.519 125.858 120.500 -0.267 0.000 2.489 227 R HA -0.022 4.248 4.340 -0.117 0.000 0.287 227 R C -0.782 175.425 176.300 -0.156 0.000 1.053 227 R CA -1.580 54.418 56.100 -0.170 0.000 1.036 227 R CB -0.538 29.663 30.300 -0.164 0.000 0.966 227 R HN -0.473 7.772 8.270 -0.388 -0.208 0.432 228 P HA -0.147 4.213 4.420 -0.101 0.000 0.217 228 P C 0.082 177.313 177.300 -0.115 0.000 1.150 228 P CA 2.376 65.416 63.100 -0.101 0.000 0.832 228 P CB 0.270 31.924 31.700 -0.077 0.000 0.787 229 D N -3.607 116.725 120.400 -0.113 0.000 2.363 229 D HA -0.159 4.418 4.640 -0.104 0.000 0.226 229 D C -0.409 175.806 176.300 -0.141 0.000 1.020 229 D CA -0.308 53.625 54.000 -0.113 0.000 0.892 229 D CB -1.308 39.435 40.800 -0.094 0.000 0.900 229 D HN 0.014 8.301 8.370 -0.107 0.020 0.531 230 A N 0.594 123.308 122.820 -0.176 0.000 2.425 230 A HA -0.085 4.219 4.320 -0.231 -0.123 0.249 230 A C -0.002 177.465 177.584 -0.194 0.000 1.084 230 A CA -0.141 51.763 52.037 -0.222 0.000 0.781 230 A CB 0.827 19.649 19.000 -0.296 0.000 1.019 230 A HN -0.281 7.572 8.150 -0.175 0.191 0.490 231 T N 5.880 120.314 114.554 -0.200 0.000 2.829 231 T HA -0.156 4.111 4.350 -0.139 0.000 0.293 231 T C -0.030 174.592 174.700 -0.130 0.000 0.970 231 T CA 1.216 63.222 62.100 -0.156 0.000 1.168 231 T CB 0.086 68.870 68.868 -0.141 0.000 0.911 231 T HN 0.490 8.465 8.240 -0.239 0.122 0.535 232 K N 8.511 128.826 120.400 -0.143 0.000 2.155 232 K HA 0.039 4.367 4.320 0.014 0.000 0.240 232 K C -1.385 175.187 176.600 -0.046 0.000 1.193 232 K CA -0.458 55.725 56.287 -0.175 0.000 1.104 232 K CB -1.563 30.655 32.500 -0.471 0.000 1.558 232 K HN 0.475 8.623 8.250 -0.170 0.000 0.313 233 V N 3.941 123.936 119.914 0.136 0.000 2.407 233 V HA -0.040 4.134 4.120 0.090 0.000 0.278 233 V C -1.972 174.285 176.094 0.272 0.000 1.037 233 V CA -0.093 62.294 62.300 0.145 0.000 0.900 233 V CB 0.946 32.824 31.823 0.091 0.000 0.983 233 V HN 0.702 8.982 8.190 0.149 0.000 0.459 234 L N 8.920 130.282 121.223 0.232 0.000 2.366 234 L HA 0.638 5.269 4.340 0.240 -0.146 0.266 234 L C -2.021 174.994 176.870 0.241 0.000 1.010 234 L CA -1.318 53.667 54.840 0.241 0.000 0.879 234 L CB 2.060 44.255 42.059 0.228 0.000 1.228 234 L HN 0.925 9.152 8.230 0.164 0.102 0.439 235 I N 7.534 128.264 120.570 0.267 0.000 2.281 235 I HA 0.140 4.745 4.170 0.442 -0.170 0.293 235 I C -0.495 175.857 176.117 0.392 0.000 1.085 235 I CA -0.399 61.132 61.300 0.385 0.000 1.257 235 I CB -0.486 37.777 38.000 0.439 0.000 1.430 235 I HN 0.993 9.322 8.210 0.199 0.000 0.489 236 I N 9.023 129.789 120.570 0.326 0.000 2.396 236 I HA 0.106 4.660 4.170 0.309 -0.199 0.289 236 I C -0.719 175.603 176.117 0.341 0.000 1.056 236 I CA 0.287 61.768 61.300 0.300 0.000 1.365 236 I CB 0.244 38.365 38.000 0.201 0.000 1.407 236 I HN 1.005 9.301 8.210 0.313 0.102 0.509 237 I N 7.741 128.563 120.570 0.420 0.000 2.354 237 I HA 0.399 4.699 4.170 0.217 0.000 0.286 237 I C -1.368 175.000 176.117 0.418 0.000 1.007 237 I CA -1.109 60.392 61.300 0.335 0.000 1.167 237 I CB 0.784 38.955 38.000 0.285 0.000 1.320 237 I HN 0.937 9.352 8.210 0.527 0.110 0.458 238 T N 6.538 121.304 114.554 0.353 0.000 2.956 238 T HA 0.405 4.983 4.350 0.381 0.000 0.312 238 T C -1.329 173.654 174.700 0.472 0.000 1.151 238 T CA -2.047 60.313 62.100 0.434 0.000 1.024 238 T CB 2.560 71.779 68.868 0.585 0.000 1.140 238 T HN 0.568 8.953 8.240 0.241 0.000 0.473 239 D N 6.522 127.184 120.400 0.436 0.000 2.354 239 D HA 0.122 5.179 4.640 0.469 -0.136 0.209 239 D C -1.040 175.426 176.300 0.277 0.000 1.015 239 D CA 0.051 54.304 54.000 0.421 0.000 0.867 239 D CB 0.607 41.653 40.800 0.410 0.000 0.933 239 D HN 0.351 8.934 8.370 0.355 0.000 0.520 240 G N -2.173 106.727 108.800 0.166 0.000 2.495 240 G HA2 0.292 3.796 3.960 -0.761 0.000 0.318 240 G HA3 0.292 4.057 3.960 -0.325 0.000 0.318 240 G C -1.947 172.942 174.900 -0.018 0.000 1.257 240 G CA -1.275 43.646 45.100 -0.299 0.000 0.962 240 G HN -0.359 8.088 8.290 0.350 0.052 0.483 241 E N 3.249 123.298 120.200 -0.252 0.000 2.438 241 E HA -0.314 4.420 4.350 0.640 0.000 0.261 241 E C -0.493 176.266 176.600 0.265 0.000 1.103 241 E CA 1.052 57.568 56.400 0.192 0.000 0.959 241 E CB 0.928 30.672 29.700 0.073 0.000 0.958 241 E HN 0.355 8.416 8.360 -0.498 0.000 0.447 242 A N 2.618 125.665 122.820 0.377 0.000 2.545 242 A HA 0.115 4.709 4.320 0.212 -0.146 0.297 242 A C 1.059 178.629 177.584 -0.024 0.000 1.340 242 A CA -0.148 51.965 52.037 0.127 0.000 1.016 242 A CB -0.515 18.378 19.000 -0.178 0.000 1.122 242 A HN 0.548 9.091 8.150 0.655 0.000 0.537 243 T N 3.406 117.963 114.554 0.005 0.000 2.929 243 T HA -0.403 3.919 4.350 -0.046 0.000 0.271 243 T C 0.631 175.273 174.700 -0.097 0.000 1.085 243 T CA 3.159 65.234 62.100 -0.042 0.000 1.125 243 T CB 0.039 68.890 68.868 -0.028 0.000 0.874 243 T HN 0.283 8.564 8.240 0.069 0.000 0.494 244 D N 1.141 121.461 120.400 -0.133 0.000 2.214 244 D HA -0.096 4.474 4.640 -0.116 0.000 0.217 244 D C -0.537 175.526 176.300 -0.394 0.000 0.973 244 D CA 0.720 54.614 54.000 -0.176 0.000 0.880 244 D CB 0.644 41.405 40.800 -0.066 0.000 1.031 244 D HN -0.577 7.699 8.370 -0.090 0.041 0.468 245 S N -2.721 112.432 115.700 -0.912 0.000 3.614 245 S HA -0.294 1.801 4.470 -3.958 0.000 0.360 245 S C 0.283 174.366 174.600 -0.862 0.000 1.023 245 S CA 0.876 58.096 58.200 -1.635 0.000 1.114 245 S CB -0.824 61.881 63.200 -0.824 0.000 0.907 245 S HN 0.077 7.860 8.310 -0.878 0.000 0.470 246 G N 0.252 108.808 108.800 -0.407 0.000 2.654 246 G HA2 -0.131 3.790 3.960 -0.066 0.000 0.215 246 G HA3 -0.131 3.901 3.960 0.040 -0.048 0.215 246 G C -1.412 173.597 174.900 0.182 0.000 1.310 246 G CA 0.668 45.753 45.100 -0.024 0.000 0.866 246 G HN 0.232 8.600 8.290 -0.361 -0.294 0.558 247 N N -3.818 115.097 118.700 0.357 0.000 2.825 247 N HA 0.043 4.983 4.740 0.332 0.000 0.253 247 N C -1.905 173.703 175.510 0.164 0.000 1.426 247 N CA -0.465 52.754 53.050 0.283 0.000 0.851 247 N CB 2.265 40.826 38.487 0.123 0.000 1.470 247 N HN -0.507 8.103 8.380 0.383 0.000 0.517 248 I N -8.320 112.229 120.570 -0.035 0.000 3.820 248 I HA 0.411 4.510 4.170 -0.119 0.000 0.323 248 I C -0.599 175.455 176.117 -0.106 0.000 1.482 248 I CA -0.804 60.398 61.300 -0.164 0.000 1.048 248 I CB 1.018 38.776 38.000 -0.403 0.000 1.436 248 I HN 0.110 8.322 8.210 0.005 0.000 0.575 249 D N 4.074 124.445 120.400 -0.050 0.000 2.133 249 D HA -0.359 4.250 4.640 -0.052 0.000 0.195 249 D C 1.658 177.920 176.300 -0.064 0.000 0.997 249 D CA 4.634 58.606 54.000 -0.046 0.000 0.840 249 D CB 0.122 40.911 40.800 -0.019 0.000 0.947 249 D HN 0.447 9.165 8.370 -0.015 -0.357 0.452 250 A N -1.416 121.369 122.820 -0.058 0.000 2.009 250 A HA -0.208 4.076 4.320 -0.061 0.000 0.222 250 A C 0.793 178.318 177.584 -0.100 0.000 1.175 250 A CA 2.524 54.521 52.037 -0.067 0.000 0.651 250 A CB -0.522 18.447 19.000 -0.051 0.000 0.815 250 A HN -0.387 7.734 8.150 -0.042 0.004 0.459 251 A N -3.800 118.950 122.820 -0.117 0.000 2.465 251 A HA 0.093 4.307 4.320 -0.177 0.000 0.255 251 A C 0.852 178.337 177.584 -0.165 0.000 1.274 251 A CA -0.313 51.633 52.037 -0.152 0.000 0.920 251 A CB 0.326 19.242 19.000 -0.139 0.000 1.033 251 A HN -0.184 7.719 8.150 -0.111 0.180 0.516 252 K N 0.293 120.610 120.400 -0.138 0.000 2.113 252 K HA -0.366 3.877 4.320 -0.129 0.000 0.208 252 K C 1.307 177.815 176.600 -0.154 0.000 1.047 252 K CA 3.347 59.556 56.287 -0.129 0.000 0.928 252 K CB -0.763 31.680 32.500 -0.094 0.000 0.716 252 K HN 0.045 8.040 8.250 -0.117 0.185 0.446 253 D N -1.896 118.403 120.400 -0.169 0.000 2.348 253 D HA -0.039 4.502 4.640 -0.165 0.000 0.211 253 D C 0.251 176.405 176.300 -0.242 0.000 0.998 253 D CA 1.116 55.004 54.000 -0.186 0.000 0.873 253 D CB 0.302 40.999 40.800 -0.172 0.000 0.925 253 D HN -0.004 8.246 8.370 -0.164 0.021 0.524 254 I N 0.379 120.782 120.570 -0.279 0.000 2.472 254 I HA -0.167 3.772 4.170 -0.386 0.000 0.290 254 I C -0.492 175.463 176.117 -0.269 0.000 1.016 254 I CA 0.084 61.183 61.300 -0.335 0.000 1.348 254 I CB 1.421 39.177 38.000 -0.406 0.000 1.417 254 I HN -0.176 7.693 8.210 -0.246 0.193 0.521 255 I N 5.457 125.880 120.570 -0.244 0.000 2.293 255 I HA 0.040 3.915 4.170 -0.491 0.000 0.299 255 I C -0.974 175.043 176.117 -0.168 0.000 1.153 255 I CA -2.152 58.962 61.300 -0.310 0.000 1.302 255 I CB -2.758 35.097 38.000 -0.241 0.000 1.460 255 I HN 0.848 8.929 8.210 -0.215 0.000 0.552 256 R N 7.867 128.249 120.500 -0.197 0.000 2.606 256 R HA -0.014 4.500 4.340 0.022 -0.162 0.276 256 R C -0.433 175.859 176.300 -0.013 0.000 1.416 256 R CA -0.796 55.264 56.100 -0.067 0.000 1.064 256 R CB -1.737 28.512 30.300 -0.085 0.000 1.117 256 R HN -0.067 8.031 8.270 -0.287 0.000 0.543 257 Y N 6.438 126.808 120.300 0.116 0.000 2.359 257 Y HA -0.010 4.898 4.550 0.413 -0.110 0.330 257 Y C -1.881 174.116 175.900 0.161 0.000 1.143 257 Y CA 0.883 59.142 58.100 0.265 0.000 1.318 257 Y CB 2.074 40.723 38.460 0.315 0.000 1.234 257 Y HN 0.656 8.996 8.280 0.278 0.107 0.522 258 I N 6.505 127.097 120.570 0.037 0.000 2.534 258 I HA 0.697 5.196 4.170 0.194 -0.212 0.288 258 I C -2.409 173.732 176.117 0.040 0.000 1.077 258 I CA -2.094 59.251 61.300 0.074 0.000 1.051 258 I CB 4.256 42.239 38.000 -0.029 0.000 1.234 258 I HN 0.983 8.876 8.210 -0.351 0.107 0.425 259 I N 8.436 129.061 120.570 0.092 0.000 2.307 259 I HA 0.554 4.920 4.170 0.012 -0.188 0.289 259 I C -1.166 174.892 176.117 -0.099 0.000 1.021 259 I CA -1.601 59.709 61.300 0.016 0.000 1.224 259 I CB 1.014 39.023 38.000 0.016 0.000 1.376 259 I HN 1.035 9.337 8.210 0.154 0.000 0.470 260 G N 7.924 116.573 108.800 -0.251 0.000 2.475 260 G HA2 0.414 4.121 3.960 -0.661 0.000 0.322 260 G HA3 0.414 3.888 3.960 -0.810 0.000 0.322 260 G C -0.747 174.144 174.900 -0.016 0.000 1.044 260 G CA -1.371 43.447 45.100 -0.469 0.000 1.047 260 G HN 0.860 8.914 8.290 -0.207 0.112 0.436 261 I N 5.558 126.210 120.570 0.137 0.000 2.648 261 I HA -0.096 4.175 4.170 -0.135 -0.182 0.284 261 I C 1.649 177.837 176.117 0.118 0.000 1.153 261 I CA -1.573 59.702 61.300 -0.042 0.000 1.426 261 I CB -0.617 37.135 38.000 -0.413 0.000 1.381 261 I HN 0.796 9.040 8.210 0.248 0.115 0.571 262 G N 7.672 116.473 108.800 0.002 0.000 3.392 262 G HA2 -0.132 3.864 3.960 0.153 0.000 0.247 262 G HA3 -0.132 3.910 3.960 0.027 -0.066 0.247 262 G C -0.779 174.133 174.900 0.021 0.000 1.161 262 G CA 0.258 45.394 45.100 0.058 0.000 1.739 262 G HN 0.834 8.964 8.290 -0.098 0.100 0.619 263 K N 1.252 121.673 120.400 0.036 0.000 2.218 263 K HA 0.075 4.376 4.320 -0.030 0.000 0.214 263 K C 1.619 178.136 176.600 -0.139 0.000 1.033 263 K CA 1.072 57.355 56.287 -0.007 0.000 0.949 263 K CB 0.655 33.226 32.500 0.118 0.000 0.993 263 K HN 0.016 8.223 8.250 0.105 0.107 0.464 264 H N -2.446 116.535 119.070 -0.149 0.000 2.562 264 H HA 0.072 4.514 4.556 -0.189 0.000 0.267 264 H C 0.392 175.457 175.328 -0.438 0.000 0.959 264 H CA 1.984 57.840 56.048 -0.319 0.000 1.204 264 H CB 1.304 30.796 29.762 -0.449 0.000 1.430 264 H HN -0.365 8.020 8.280 0.175 0.000 0.545 265 F N -4.465 115.567 119.950 0.137 0.000 2.664 265 F HA 0.165 4.745 4.527 0.089 0.000 0.301 265 F C -0.203 175.621 175.800 0.039 0.000 1.126 265 F CA -0.252 57.796 58.000 0.080 0.000 1.373 265 F CB -1.149 37.890 39.000 0.065 0.000 1.042 265 F HN -0.840 7.489 8.300 0.049 0.000 0.535 266 Q N -1.383 118.479 119.800 0.104 0.000 2.119 266 Q HA -0.232 4.151 4.340 0.073 0.000 0.201 266 Q C 0.417 176.453 176.000 0.060 0.000 0.972 266 Q CA 1.908 57.748 55.803 0.061 0.000 0.847 266 Q CB 0.788 29.530 28.738 0.007 0.000 0.903 266 Q HN -0.304 7.905 8.270 0.035 0.082 0.433 267 T N -1.179 113.406 114.554 0.052 0.000 2.761 267 T HA 0.064 4.435 4.350 0.035 0.000 0.296 267 T C 0.134 174.883 174.700 0.083 0.000 0.934 267 T CA -0.247 61.882 62.100 0.048 0.000 1.091 267 T CB 0.989 69.871 68.868 0.022 0.000 0.896 267 T HN -0.688 7.559 8.240 0.034 0.013 0.515 268 K N 7.355 127.794 120.400 0.065 0.000 2.034 268 K HA -0.577 3.789 4.320 0.077 0.000 0.214 268 K C 1.804 178.449 176.600 0.074 0.000 1.051 268 K CA 4.468 60.793 56.287 0.064 0.000 0.931 268 K CB -0.731 31.790 32.500 0.034 0.000 0.715 268 K HN 0.831 9.109 8.250 0.047 0.000 0.446 269 E N -4.217 116.019 120.200 0.061 0.000 2.097 269 E HA -0.321 4.211 4.350 0.054 -0.149 0.196 269 E C 2.396 179.058 176.600 0.103 0.000 1.000 269 E CA 3.032 59.471 56.400 0.065 0.000 0.804 269 E CB -1.045 28.684 29.700 0.049 0.000 0.740 269 E HN 0.467 8.857 8.360 0.049 0.000 0.454 270 S N 0.969 116.745 115.700 0.127 0.000 2.357 270 S HA -0.228 4.484 4.470 0.181 -0.134 0.221 270 S C 2.219 177.039 174.600 0.367 0.000 1.031 270 S CA 3.297 61.615 58.200 0.197 0.000 0.982 270 S CB -0.090 63.159 63.200 0.082 0.000 0.853 270 S HN -0.314 7.937 8.310 0.103 0.121 0.458 271 Q N 2.038 122.040 119.800 0.336 0.000 2.062 271 Q HA -0.424 4.110 4.340 0.323 0.000 0.209 271 Q C 2.703 178.823 176.000 0.201 0.000 0.996 271 Q CA 3.548 59.518 55.803 0.278 0.000 0.859 271 Q CB -0.210 28.646 28.738 0.197 0.000 0.920 271 Q HN 0.305 8.657 8.270 0.246 0.065 0.415 272 E N -2.796 117.494 120.200 0.150 0.000 2.147 272 E HA -0.403 3.998 4.350 0.086 0.000 0.199 272 E C 2.095 178.733 176.600 0.063 0.000 1.005 272 E CA 2.886 59.344 56.400 0.096 0.000 0.810 272 E CB -0.236 29.480 29.700 0.027 0.000 0.736 272 E HN 0.180 8.614 8.360 0.124 0.000 0.460 273 T N -1.401 113.157 114.554 0.008 0.000 2.759 273 T HA -0.289 4.033 4.350 -0.046 0.000 0.269 273 T C 2.042 176.196 174.700 -0.910 0.000 1.042 273 T CA 3.278 65.258 62.100 -0.199 0.000 1.140 273 T CB -0.327 68.596 68.868 0.092 0.000 0.864 273 T HN -0.411 7.750 8.240 0.101 0.139 0.455 274 L N 1.239 122.012 121.223 -0.749 0.000 2.013 274 L HA -0.453 3.118 4.340 -1.283 0.000 0.212 274 L C 1.703 178.215 176.870 -0.597 0.000 1.073 274 L CA 3.403 57.721 54.840 -0.871 0.000 0.753 274 L CB -0.923 40.754 42.059 -0.637 0.000 0.890 274 L HN -0.013 7.899 8.230 -0.321 0.126 0.432 275 H N -4.667 114.210 119.070 -0.321 0.000 2.489 275 H HA -0.219 4.255 4.556 -0.137 0.000 0.293 275 H C 1.134 176.395 175.328 -0.112 0.000 1.066 275 H CA 2.597 58.546 56.048 -0.166 0.000 1.305 275 H CB -0.032 29.667 29.762 -0.106 0.000 1.386 275 H HN -0.577 7.674 8.280 -0.030 0.011 0.551 276 K N -2.300 118.081 120.400 -0.031 0.000 2.076 276 K HA -0.197 4.184 4.320 0.102 0.000 0.204 276 K C 2.039 178.744 176.600 0.176 0.000 1.051 276 K CA 2.583 58.931 56.287 0.101 0.000 0.949 276 K CB 0.466 33.099 32.500 0.220 0.000 0.726 276 K HN -0.254 7.707 8.250 -0.191 0.174 0.443 277 F N -2.041 117.903 119.950 -0.010 0.000 2.128 277 F HA -0.169 4.188 4.527 -0.284 0.000 0.295 277 F C 0.731 176.432 175.800 -0.164 0.000 1.100 277 F CA -1.168 56.740 58.000 -0.153 0.000 1.260 277 F CB -1.033 37.896 39.000 -0.119 0.000 1.009 277 F HN -0.740 7.291 8.300 -0.300 0.089 0.476 278 A N -2.678 120.144 122.820 0.002 0.000 2.475 278 A HA -0.021 4.404 4.320 -0.062 -0.142 0.239 278 A C 0.088 177.613 177.584 -0.099 0.000 1.087 278 A CA 0.020 52.015 52.037 -0.069 0.000 0.779 278 A CB 0.594 19.521 19.000 -0.122 0.000 1.036 278 A HN 0.194 8.302 8.150 -0.069 0.000 0.506 279 S N 0.819 116.388 115.700 -0.218 0.000 2.614 279 S HA -0.011 4.318 4.470 -0.235 0.000 0.265 279 S C -0.604 173.910 174.600 -0.145 0.000 1.303 279 S CA 0.081 58.069 58.200 -0.353 0.000 1.000 279 S CB 0.955 63.703 63.200 -0.754 0.000 0.935 279 S HN 0.227 8.294 8.310 -0.243 0.097 0.551 280 K N -0.931 119.429 120.400 -0.068 0.000 2.156 280 K HA 0.417 4.957 4.320 0.196 -0.102 0.254 280 K C -2.060 174.728 176.600 0.314 0.000 0.950 280 K CA -3.657 52.713 56.287 0.138 0.000 0.849 280 K CB -0.137 32.395 32.500 0.054 0.000 1.100 280 K HN 0.282 8.430 8.250 -0.170 0.000 0.434 281 P HA 0.133 4.633 4.420 0.133 0.000 0.276 281 P C -0.427 176.987 177.300 0.189 0.000 1.243 281 P CA -0.464 62.742 63.100 0.176 0.000 0.768 281 P CB 1.358 33.105 31.700 0.078 0.000 0.856 282 A N 6.937 129.848 122.820 0.151 0.000 2.024 282 A HA -0.332 4.168 4.320 0.090 -0.127 0.220 282 A C 1.697 179.297 177.584 0.028 0.000 1.164 282 A CA 2.725 54.825 52.037 0.105 0.000 0.643 282 A CB -0.475 18.637 19.000 0.187 0.000 0.806 282 A HN 0.433 8.663 8.150 0.134 0.000 0.451 283 S N -3.581 112.156 115.700 0.061 0.000 2.383 283 S HA -0.327 4.200 4.470 0.096 0.000 0.229 283 S C 1.191 175.726 174.600 -0.108 0.000 1.030 283 S CA 2.766 60.977 58.200 0.018 0.000 1.002 283 S CB -0.433 62.773 63.200 0.011 0.000 0.829 283 S HN 0.029 8.352 8.310 0.075 0.033 0.467 284 E N -0.850 119.208 120.200 -0.236 0.000 2.075 284 E HA -0.018 4.168 4.350 -0.274 0.000 0.190 284 E C 1.778 177.951 176.600 -0.712 0.000 0.969 284 E CA 1.284 57.414 56.400 -0.451 0.000 0.815 284 E CB 0.233 29.546 29.700 -0.645 0.000 0.776 284 E HN -0.343 7.760 8.360 -0.187 0.145 0.457 285 F N -1.392 118.336 119.950 -0.370 0.000 2.367 285 F HA -0.002 3.656 4.527 -1.448 0.000 0.298 285 F C 0.369 175.604 175.800 -0.942 0.000 1.094 285 F CA 2.863 60.363 58.000 -0.833 0.000 1.409 285 F CB 0.495 39.205 39.000 -0.484 0.000 1.064 285 F HN -0.419 7.572 8.300 -0.515 0.000 0.528 286 V N -0.837 118.790 119.914 -0.479 0.000 2.461 286 V HA 0.207 4.252 4.120 -0.420 -0.177 0.275 286 V C -0.207 175.728 176.094 -0.265 0.000 1.047 286 V CA 0.466 62.498 62.300 -0.447 0.000 0.955 286 V CB 0.329 31.712 31.823 -0.732 0.000 0.988 286 V HN -0.070 7.792 8.190 -0.374 0.104 0.471 287 K N 8.704 129.023 120.400 -0.136 0.000 2.507 287 K HA 0.287 4.598 4.320 -0.015 0.000 0.253 287 K C -1.613 174.953 176.600 -0.056 0.000 0.969 287 K CA -2.700 53.579 56.287 -0.012 0.000 0.908 287 K CB 1.306 33.895 32.500 0.149 0.000 1.127 287 K HN 0.902 9.063 8.250 -0.148 0.000 0.437 288 I N 4.089 124.629 120.570 -0.050 0.000 2.533 288 I HA 0.093 4.383 4.170 -0.068 -0.161 0.284 288 I C 0.139 176.251 176.117 -0.008 0.000 1.109 288 I CA -1.644 59.638 61.300 -0.030 0.000 1.412 288 I CB -1.130 36.880 38.000 0.016 0.000 1.396 288 I HN 0.464 8.657 8.210 -0.029 0.000 0.543 289 L N 8.871 130.082 121.223 -0.021 0.000 2.401 289 L HA 0.438 4.772 4.340 -0.009 0.000 0.263 289 L C -0.621 176.216 176.870 -0.055 0.000 1.004 289 L CA -1.589 53.230 54.840 -0.034 0.000 0.881 289 L CB 1.766 43.787 42.059 -0.063 0.000 1.219 289 L HN 0.768 8.874 8.230 -0.026 0.108 0.441 290 D N 5.304 125.691 120.400 -0.021 0.000 2.149 290 D HA -0.225 4.412 4.640 -0.004 0.000 0.194 290 D C -0.447 175.819 176.300 -0.057 0.000 1.001 290 D CA 2.300 56.289 54.000 -0.018 0.000 0.849 290 D CB -0.107 40.698 40.800 0.008 0.000 0.939 290 D HN 0.530 8.899 8.370 -0.002 0.000 0.449 291 T N -8.147 106.365 114.554 -0.070 0.000 2.900 291 T HA 0.121 4.362 4.350 -0.181 0.000 0.303 291 T C 0.425 175.065 174.700 -0.101 0.000 1.142 291 T CA -2.381 59.670 62.100 -0.083 0.000 1.007 291 T CB 2.584 71.484 68.868 0.054 0.000 1.156 291 T HN -0.821 7.377 8.240 -0.046 0.014 0.490 292 F N 1.729 121.719 119.950 0.067 0.000 2.147 292 F HA -0.458 4.098 4.527 0.047 0.000 0.301 292 F C 1.959 177.792 175.800 0.055 0.000 1.084 292 F CA 4.849 62.883 58.000 0.058 0.000 1.268 292 F CB -0.381 38.660 39.000 0.067 0.000 1.009 292 F HN 0.552 8.730 8.300 -0.203 0.000 0.486 293 E N -1.020 119.317 120.200 0.229 0.000 2.114 293 E HA -0.400 4.035 4.350 0.142 0.000 0.199 293 E C 1.963 178.634 176.600 0.118 0.000 1.008 293 E CA 3.138 59.625 56.400 0.146 0.000 0.810 293 E CB -0.941 28.829 29.700 0.116 0.000 0.739 293 E HN 0.276 8.765 8.360 0.252 0.022 0.456 294 K N -2.123 118.334 120.400 0.096 0.000 2.525 294 K HA -0.089 4.288 4.320 0.095 0.000 0.192 294 K C 1.727 178.401 176.600 0.124 0.000 1.029 294 K CA -0.287 56.054 56.287 0.090 0.000 1.029 294 K CB -0.885 31.649 32.500 0.057 0.000 0.814 294 K HN -0.109 8.046 8.250 0.079 0.142 0.503 295 L N -0.305 121.004 121.223 0.142 0.000 2.129 295 L HA -0.479 3.957 4.340 0.160 0.000 0.212 295 L C 1.596 178.681 176.870 0.359 0.000 1.087 295 L CA 3.492 58.462 54.840 0.217 0.000 0.757 295 L CB -0.718 41.467 42.059 0.210 0.000 0.896 295 L HN 0.467 8.587 8.230 0.137 0.193 0.434 296 K N -2.258 118.293 120.400 0.252 0.000 2.026 296 K HA -0.380 4.119 4.320 0.298 0.000 0.208 296 K C 2.029 178.818 176.600 0.315 0.000 1.048 296 K CA 3.782 60.228 56.287 0.266 0.000 0.929 296 K CB -0.521 32.067 32.500 0.147 0.000 0.713 296 K HN -0.571 7.772 8.250 0.185 0.018 0.439 297 D N 0.045 120.569 120.400 0.206 0.000 2.084 297 D HA -0.255 4.466 4.640 0.135 0.000 0.194 297 D C 2.017 178.408 176.300 0.153 0.000 0.990 297 D CA 3.223 57.313 54.000 0.150 0.000 0.826 297 D CB 0.002 40.863 40.800 0.102 0.000 0.971 297 D HN -0.540 7.833 8.370 0.176 0.103 0.453 298 L N 0.120 121.454 121.223 0.186 0.000 1.990 298 L HA -0.401 4.017 4.340 0.131 0.000 0.213 298 L C 1.182 178.201 176.870 0.247 0.000 1.072 298 L CA 3.276 58.234 54.840 0.198 0.000 0.755 298 L CB -0.526 41.655 42.059 0.203 0.000 0.889 298 L HN 0.094 8.434 8.230 0.184 0.000 0.432 299 F N -1.332 118.786 119.950 0.280 0.000 2.063 299 F HA -0.555 4.066 4.527 0.157 0.000 0.298 299 F C 1.265 177.096 175.800 0.051 0.000 1.109 299 F CA 3.772 61.862 58.000 0.150 0.000 1.212 299 F CB -0.399 38.632 39.000 0.052 0.000 0.973 299 F HN 0.536 9.065 8.300 0.576 0.117 0.480 300 T N 1.237 115.615 114.554 -0.294 0.000 2.684 300 T HA -0.513 3.421 4.350 -0.694 0.000 0.267 300 T C 2.122 176.670 174.700 -0.253 0.000 1.036 300 T CA 4.856 66.743 62.100 -0.355 0.000 1.148 300 T CB -0.712 68.129 68.868 -0.045 0.000 0.863 300 T HN -0.074 8.182 8.240 0.144 0.071 0.436 301 E N 2.292 122.426 120.200 -0.110 0.000 2.051 301 E HA -0.251 4.062 4.350 -0.060 0.000 0.192 301 E C 2.332 178.875 176.600 -0.094 0.000 0.991 301 E CA 2.636 58.997 56.400 -0.065 0.000 0.799 301 E CB -0.651 29.050 29.700 0.000 0.000 0.748 301 E HN -0.190 8.077 8.360 -0.042 0.068 0.449 302 L N -1.051 120.104 121.223 -0.113 0.000 2.046 302 L HA -0.439 3.834 4.340 -0.110 0.000 0.208 302 L C 2.417 179.183 176.870 -0.174 0.000 1.077 302 L CA 3.111 57.872 54.840 -0.130 0.000 0.747 302 L CB -0.544 41.464 42.059 -0.084 0.000 0.896 302 L HN 0.518 8.588 8.230 -0.087 0.108 0.432 303 Q N -1.410 118.194 119.800 -0.327 0.000 2.061 303 Q HA -0.417 3.787 4.340 -0.226 0.000 0.204 303 Q C 2.386 178.317 176.000 -0.115 0.000 0.984 303 Q CA 3.305 58.931 55.803 -0.295 0.000 0.846 303 Q CB -0.650 27.771 28.738 -0.529 0.000 0.902 303 Q HN 0.410 8.282 8.270 -0.485 0.106 0.421 304 K N -0.205 120.127 120.400 -0.113 0.000 2.059 304 K HA -0.413 3.899 4.320 -0.013 0.000 0.212 304 K C 2.579 179.200 176.600 0.034 0.000 1.050 304 K CA 3.222 59.491 56.287 -0.030 0.000 0.927 304 K CB -0.084 32.388 32.500 -0.048 0.000 0.714 304 K HN 0.081 8.224 8.250 -0.179 0.000 0.447 305 K N -1.843 118.558 120.400 0.001 0.000 1.991 305 K HA -0.242 4.101 4.320 0.039 0.000 0.207 305 K C 2.892 179.512 176.600 0.033 0.000 1.045 305 K CA 2.916 59.217 56.287 0.022 0.000 0.937 305 K CB 0.156 32.659 32.500 0.006 0.000 0.720 305 K HN -0.442 7.786 8.250 -0.037 0.000 0.438 306 I N 0.559 121.133 120.570 0.007 0.000 2.264 306 I HA -0.527 3.680 4.170 0.062 0.000 0.248 306 I C 1.528 177.618 176.117 -0.045 0.000 1.111 306 I CA 4.086 65.392 61.300 0.010 0.000 1.382 306 I CB -0.256 37.733 38.000 -0.018 0.000 1.060 306 I HN 0.467 8.555 8.210 -0.024 0.108 0.418 307 Y N 0.624 120.885 120.300 -0.066 0.000 2.139 307 Y HA -0.537 3.970 4.550 -0.071 0.000 0.282 307 Y C 1.677 177.576 175.900 -0.001 0.000 1.179 307 Y CA 4.233 62.302 58.100 -0.051 0.000 1.161 307 Y CB -0.190 38.234 38.460 -0.060 0.000 0.970 307 Y HN 0.360 8.570 8.280 0.072 0.113 0.511 308 V N -3.236 116.605 119.914 -0.122 0.000 2.626 308 V HA -0.372 3.671 4.120 -0.127 0.000 0.252 308 V C 2.054 178.087 176.094 -0.103 0.000 1.067 308 V CA 3.520 65.769 62.300 -0.085 0.000 1.081 308 V CB -0.873 30.977 31.823 0.045 0.000 0.686 308 V HN 0.089 8.173 8.190 0.042 0.131 0.468 309 I N 1.214 121.752 120.570 -0.054 0.000 2.277 309 I HA -0.209 3.961 4.170 0.000 0.000 0.243 309 I C 2.386 178.510 176.117 0.011 0.000 1.094 309 I CA 1.079 62.386 61.300 0.012 0.000 1.393 309 I CB -1.395 36.663 38.000 0.095 0.000 1.078 309 I HN -0.052 7.960 8.210 -0.044 0.171 0.417 310 E N -0.212 120.000 120.200 0.021 0.000 2.118 310 E HA -0.337 4.130 4.350 0.195 0.000 0.195 310 E C 0.554 177.067 176.600 -0.144 0.000 0.992 310 E CA 1.985 58.396 56.400 0.019 0.000 0.804 310 E CB 0.657 30.300 29.700 -0.094 0.000 0.741 310 E HN -0.116 8.222 8.360 -0.038 0.000 0.458 311 G N 0.000 108.608 108.800 -0.321 0.000 5.446 311 G HA2 0.000 nan 3.960 nan 0.000 0.244 311 G HA3 0.000 3.870 3.960 -0.150 0.000 0.244 311 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 311 G HN 0.000 7.838 8.290 -0.436 0.190 0.925