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 1gkg_1_A DATA FIRST_RESID 957 DATA SEQUENCE EAEAKScKTP PDPVNGMVHV ITDIQVGSRI TYScTTGHRL IGHSSAEcIL DATA SEQUENCE SGNTAHWSTK PPIcQRIPcG LPPTIANGDF ISTNRENFHY GSVVTYRcNL DATA SEQUENCE GSRGRKVFEL VGEPSIYcTS NDDQVGIWSG PAPQcI 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 957 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 957 E C 0.000 176.593 176.600 -0.012 0.000 1.382 957 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 957 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 958 A N -0.789 122.022 122.820 -0.015 0.000 1.595 958 A HA 0.100 4.412 4.320 -0.013 0.000 0.199 958 A C -1.130 176.443 177.584 -0.018 0.000 1.987 958 A CA 0.749 52.777 52.037 -0.015 0.000 1.632 958 A CB 1.215 20.207 19.000 -0.013 0.000 1.535 958 A HN 0.113 8.252 8.150 -0.018 0.000 0.299 959 E N -0.809 119.377 120.200 -0.023 0.000 2.647 959 E HA 0.136 4.469 4.350 -0.030 0.000 0.320 959 E C -1.365 175.214 176.600 -0.035 0.000 0.951 959 E CA 0.214 56.597 56.400 -0.028 0.000 0.809 959 E CB 1.715 31.400 29.700 -0.025 0.000 1.295 959 E HN -0.020 8.327 8.360 -0.022 0.000 0.407 960 A N 3.884 126.678 122.820 -0.044 0.000 1.782 960 A HA -0.013 4.275 4.320 -0.055 0.000 0.177 960 A C -1.892 175.646 177.584 -0.077 0.000 2.025 960 A CA 0.255 52.258 52.037 -0.056 0.000 1.604 960 A CB 1.092 20.061 19.000 -0.051 0.000 1.619 960 A HN 0.245 8.368 8.150 -0.046 0.000 0.290 961 K N -1.004 119.351 120.400 -0.075 0.000 7.179 961 K HA -0.224 4.048 4.320 -0.080 0.000 0.702 961 K C -2.684 173.841 176.600 -0.125 0.000 2.556 961 K CA 0.145 56.375 56.287 -0.096 0.000 1.884 961 K CB 0.071 32.504 32.500 -0.111 0.000 2.172 961 K HN -0.093 8.122 8.250 -0.059 0.000 0.261 962 S N 2.002 117.634 115.700 -0.113 0.000 2.541 962 S HA 0.291 4.667 4.470 -0.156 0.000 0.283 962 S C 0.179 174.680 174.600 -0.166 0.000 1.196 962 S CA -0.618 57.508 58.200 -0.122 0.000 1.062 962 S CB 1.787 64.960 63.200 -0.045 0.000 1.009 962 S HN -0.072 8.185 8.310 -0.088 0.000 0.502 963 c N 3.504 121.944 118.600 -0.267 0.000 2.313 963 c HA -0.027 4.516 4.570 -0.305 -0.156 0.369 963 c C -0.509 173.648 174.090 0.112 0.000 1.303 963 c CA -0.358 55.791 56.329 -0.300 0.000 1.666 963 c CB -2.822 39.111 42.510 -0.961 0.000 1.793 963 c HN 0.230 8.255 8.230 -0.340 0.000 0.590 964 K N -1.353 119.115 120.400 0.114 0.000 7.487 964 K HA -0.418 3.976 4.320 0.123 0.000 0.616 964 K C -1.587 175.205 176.600 0.320 0.000 2.591 964 K CA 0.271 56.675 56.287 0.196 0.000 1.991 964 K CB 0.505 33.128 32.500 0.206 0.000 2.106 964 K HN -0.801 7.312 8.250 0.014 0.146 0.261 965 T N 6.643 121.320 114.554 0.204 0.000 2.829 965 T HA 0.011 4.499 4.350 0.230 0.000 0.293 965 T C -1.466 173.317 174.700 0.138 0.000 0.970 965 T CA -0.786 61.419 62.100 0.175 0.000 1.168 965 T CB -0.196 68.727 68.868 0.092 0.000 0.911 965 T HN 0.288 8.613 8.240 0.143 0.000 0.535 966 P HA 0.196 4.651 4.420 0.058 0.000 0.269 966 P C -2.616 174.673 177.300 -0.019 0.000 1.263 966 P CA -1.620 61.475 63.100 -0.009 0.000 0.813 966 P CB -0.248 31.317 31.700 -0.224 0.000 0.868 967 P HA 0.033 4.453 4.420 0.001 0.000 0.276 967 P C -1.029 176.271 177.300 0.001 0.000 1.243 967 P CA -0.432 62.675 63.100 0.011 0.000 0.768 967 P CB 0.593 32.309 31.700 0.026 0.000 0.856 968 D N 3.917 124.307 120.400 -0.017 0.000 2.433 968 D HA -0.162 4.462 4.640 -0.025 0.000 0.274 968 D C -0.660 175.635 176.300 -0.007 0.000 1.344 968 D CA -0.898 53.090 54.000 -0.020 0.000 0.989 968 D CB 0.310 41.093 40.800 -0.028 0.000 1.116 968 D HN 0.173 8.531 8.370 -0.021 0.000 0.533 969 P HA -0.024 4.396 4.420 -0.000 0.000 0.337 969 P C -0.546 176.745 177.300 -0.016 0.000 1.340 969 P CA -1.043 62.057 63.100 -0.001 0.000 0.764 969 P CB 0.695 32.400 31.700 0.007 0.000 1.718 970 V N -0.023 119.880 119.914 -0.019 0.000 2.516 970 V HA -0.268 3.839 4.120 -0.021 0.000 0.240 970 V C 0.559 176.623 176.094 -0.051 0.000 1.084 970 V CA 0.439 62.724 62.300 -0.025 0.000 1.254 970 V CB -1.359 30.453 31.823 -0.018 0.000 1.224 970 V HN 0.179 8.360 8.190 -0.016 0.000 0.480 971 N N 7.047 125.707 118.700 -0.066 0.000 2.804 971 N HA -0.359 4.319 4.740 -0.104 0.000 0.220 971 N C -0.846 174.589 175.510 -0.125 0.000 0.878 971 N CA 2.057 55.032 53.050 -0.124 0.000 1.387 971 N CB -0.969 37.381 38.487 -0.227 0.000 0.940 971 N HN 0.267 8.608 8.380 -0.047 0.010 0.592 972 G N -0.355 108.391 108.800 -0.091 0.000 2.335 972 G HA2 -0.121 3.818 3.960 -0.035 0.000 0.268 972 G HA3 -0.121 3.897 3.960 -0.084 -0.108 0.268 972 G C -0.783 174.100 174.900 -0.028 0.000 1.228 972 G CA -0.174 44.891 45.100 -0.059 0.000 0.968 972 G HN -0.054 8.056 8.290 -0.075 0.135 0.459 973 M N 4.719 124.309 119.600 -0.017 0.000 2.235 973 M HA 0.220 4.888 4.480 -0.024 -0.202 0.351 973 M C -0.410 175.893 176.300 0.006 0.000 1.178 973 M CA -1.273 54.030 55.300 0.005 0.000 1.143 973 M CB 0.846 33.468 32.600 0.037 0.000 1.530 973 M HN -0.389 7.891 8.290 -0.017 0.000 0.461 974 V N 2.309 122.167 119.914 -0.094 0.000 2.686 974 V HA -0.027 3.789 4.120 -0.507 0.000 0.295 974 V C -0.739 175.345 176.094 -0.017 0.000 1.057 974 V CA -1.626 60.474 62.300 -0.333 0.000 1.012 974 V CB 1.741 33.170 31.823 -0.656 0.000 1.006 974 V HN 0.259 8.393 8.190 -0.093 0.000 0.477 975 H N 9.513 128.370 119.070 -0.355 0.000 2.572 975 H HA 0.099 4.560 4.556 -0.157 0.000 0.248 975 H C -0.981 174.240 175.328 -0.178 0.000 1.397 975 H CA -2.237 53.691 56.048 -0.199 0.000 1.319 975 H CB -0.395 29.293 29.762 -0.123 0.000 1.452 975 H HN 0.331 8.298 8.280 -0.357 0.099 0.535 976 V N 4.613 124.496 119.914 -0.053 0.000 2.356 976 V HA -0.226 3.884 4.120 -0.017 0.000 0.244 976 V C -1.237 174.869 176.094 0.019 0.000 1.120 976 V CA 0.286 62.575 62.300 -0.019 0.000 1.181 976 V CB -1.355 30.462 31.823 -0.011 0.000 1.244 976 V HN 0.069 8.216 8.190 -0.071 0.000 0.487 977 I N 8.055 128.652 120.570 0.045 0.000 2.716 977 I HA -0.236 3.949 4.170 0.025 0.000 0.222 977 I C 1.325 177.471 176.117 0.049 0.000 1.055 977 I CA 2.536 63.863 61.300 0.045 0.000 1.397 977 I CB 0.140 38.175 38.000 0.059 0.000 1.230 977 I HN 0.006 8.229 8.210 0.053 0.019 0.412 978 T N -0.690 113.903 114.554 0.066 0.000 2.545 978 T HA -0.278 4.097 4.350 0.041 0.000 0.261 978 T C 0.020 174.755 174.700 0.059 0.000 1.097 978 T CA 2.492 64.626 62.100 0.057 0.000 1.189 978 T CB 0.251 69.156 68.868 0.063 0.000 0.863 978 T HN -0.229 8.058 8.240 0.078 0.000 0.405 979 D N -3.784 116.670 120.400 0.089 0.000 4.604 979 D HA 0.232 4.916 4.640 0.073 0.000 0.312 979 D C -1.721 174.680 176.300 0.168 0.000 1.721 979 D CA 0.136 54.189 54.000 0.088 0.000 0.977 979 D CB 2.588 43.415 40.800 0.045 0.000 1.490 979 D HN -0.264 8.178 8.370 0.119 0.000 0.681 980 I N -6.843 113.804 120.570 0.128 0.000 5.294 980 I HA 0.202 4.637 4.170 0.442 0.000 0.370 980 I C -0.678 175.360 176.117 -0.131 0.000 1.158 980 I CA 0.207 61.623 61.300 0.193 0.000 1.569 980 I CB 2.328 40.508 38.000 0.300 0.000 1.944 980 I HN -0.147 8.096 8.210 0.054 0.000 0.654 981 Q N 0.692 120.431 119.800 -0.101 0.000 2.526 981 Q HA -0.072 4.227 4.340 -0.196 -0.076 0.207 981 Q C 0.495 176.365 176.000 -0.217 0.000 1.078 981 Q CA -0.227 55.480 55.803 -0.160 0.000 1.041 981 Q CB 0.747 29.432 28.738 -0.088 0.000 1.228 981 Q HN -0.378 7.872 8.270 -0.033 0.000 0.603 982 V N -1.574 118.221 119.914 -0.197 0.000 2.872 982 V HA -0.550 3.706 4.120 -0.234 -0.277 0.302 982 V C 2.181 178.199 176.094 -0.126 0.000 1.166 982 V CA 2.654 64.847 62.300 -0.178 0.000 1.298 982 V CB -1.026 30.720 31.823 -0.128 0.000 0.894 982 V HN -0.460 7.626 8.190 -0.174 0.000 0.509 983 G N 8.131 116.865 108.800 -0.111 0.000 2.435 983 G HA2 -0.439 3.493 3.960 -0.047 0.000 0.245 983 G HA3 -0.439 3.493 3.960 -0.046 0.000 0.245 983 G C -0.153 174.725 174.900 -0.037 0.000 1.073 983 G CA 0.655 45.719 45.100 -0.059 0.000 0.638 983 G HN 0.227 8.439 8.290 -0.129 0.000 0.521 984 S N 2.645 118.311 115.700 -0.055 0.000 2.579 984 S HA -0.230 4.259 4.470 0.032 0.000 0.275 984 S C -1.965 172.687 174.600 0.086 0.000 1.345 984 S CA 1.979 60.185 58.200 0.011 0.000 1.031 984 S CB 0.794 64.001 63.200 0.013 0.000 0.892 984 S HN -0.391 7.728 8.310 -0.100 0.131 0.529 985 R N 2.367 122.974 120.500 0.178 0.000 2.771 985 R HA 0.779 5.511 4.340 0.452 -0.121 0.274 985 R C -2.236 174.226 176.300 0.270 0.000 0.987 985 R CA -1.063 55.206 56.100 0.282 0.000 0.908 985 R CB 4.156 34.559 30.300 0.173 0.000 1.213 985 R HN 0.268 8.621 8.270 0.138 0.000 0.468 986 I N -3.792 116.945 120.570 0.279 0.000 3.550 986 I HA 0.668 4.899 4.170 0.102 0.000 0.307 986 I C -2.377 173.782 176.117 0.071 0.000 1.178 986 I CA -2.086 59.280 61.300 0.111 0.000 1.001 986 I CB 4.130 42.114 38.000 -0.027 0.000 1.360 986 I HN 0.334 8.766 8.210 0.370 0.000 0.477 987 T N -3.133 111.402 114.554 -0.032 0.000 3.032 987 T HA 0.515 5.132 4.350 0.119 -0.195 0.312 987 T C -1.055 173.505 174.700 -0.233 0.000 1.078 987 T CA -1.556 60.529 62.100 -0.025 0.000 1.028 987 T CB 2.334 71.175 68.868 -0.045 0.000 1.091 987 T HN -0.229 7.955 8.240 -0.094 0.000 0.457 988 Y N 5.587 125.717 120.300 -0.284 0.000 2.376 988 Y HA 0.183 4.535 4.550 -0.329 0.000 0.325 988 Y C 0.162 175.856 175.900 -0.343 0.000 1.199 988 Y CA -1.412 56.503 58.100 -0.307 0.000 1.206 988 Y CB 2.197 40.529 38.460 -0.213 0.000 1.229 988 Y HN 0.573 8.922 8.280 0.355 0.143 0.480 989 S N -2.039 113.560 115.700 -0.169 0.000 2.584 989 S HA 0.154 4.573 4.470 -0.086 0.000 0.280 989 S C -0.351 174.212 174.600 -0.061 0.000 1.162 989 S CA -0.910 57.208 58.200 -0.136 0.000 0.951 989 S CB 1.943 65.006 63.200 -0.229 0.000 1.108 989 S HN 0.189 8.421 8.310 -0.129 0.000 0.464 990 c N 7.798 126.371 118.600 -0.045 0.000 3.093 990 c HA 0.123 4.640 4.570 -0.089 0.000 0.515 990 c C 0.367 174.405 174.090 -0.086 0.000 1.253 990 c CA -0.774 55.516 56.329 -0.065 0.000 1.476 990 c CB -3.440 39.057 42.510 -0.023 0.000 1.873 990 c HN 0.686 8.894 8.230 -0.037 0.000 0.632 991 T N 1.337 115.855 114.554 -0.060 0.000 1.832 991 T HA -0.416 3.939 4.350 0.007 0.000 0.683 991 T C -0.714 173.991 174.700 0.008 0.000 1.001 991 T CA 2.257 64.335 62.100 -0.036 0.000 3.410 991 T CB 0.246 69.055 68.868 -0.098 0.000 1.978 991 T HN -0.240 7.880 8.240 -0.035 0.099 0.420 992 T N 3.905 118.481 114.554 0.037 0.000 2.875 992 T HA 0.084 4.473 4.350 0.065 0.000 0.284 992 T C 0.376 175.187 174.700 0.186 0.000 0.995 992 T CA 1.273 63.424 62.100 0.085 0.000 1.060 992 T CB 0.407 69.317 68.868 0.070 0.000 0.967 992 T HN 0.111 8.359 8.240 0.013 0.000 0.476 993 G N 6.227 115.080 108.800 0.089 0.000 2.272 993 G HA2 -0.387 3.517 3.960 -0.092 0.000 0.280 993 G HA3 -0.387 3.468 3.960 -0.174 0.000 0.280 993 G C -1.806 172.881 174.900 -0.356 0.000 1.067 993 G CA 0.692 45.722 45.100 -0.116 0.000 0.902 993 G HN 0.477 8.800 8.290 0.055 0.000 0.500 994 H N -2.863 116.078 119.070 -0.216 0.000 3.029 994 H HA 0.215 4.611 4.556 -0.267 0.000 0.358 994 H C -1.677 173.567 175.328 -0.139 0.000 1.129 994 H CA -0.519 55.411 56.048 -0.198 0.000 1.230 994 H CB 2.890 32.569 29.762 -0.139 0.000 1.827 994 H HN -0.449 7.846 8.280 0.026 0.000 0.530 995 R N 4.003 124.469 120.500 -0.056 0.000 2.267 995 R HA 0.180 4.492 4.340 -0.046 0.000 0.319 995 R C -1.526 174.755 176.300 -0.033 0.000 1.067 995 R CA -0.832 55.237 56.100 -0.052 0.000 0.936 995 R CB 0.954 31.208 30.300 -0.075 0.000 1.006 995 R HN 0.041 8.242 8.270 -0.116 0.000 0.452 996 L N 6.479 127.681 121.223 -0.034 0.000 2.360 996 L HA -0.006 4.429 4.340 -0.040 -0.119 0.276 996 L C -0.589 176.234 176.870 -0.078 0.000 1.121 996 L CA 0.014 54.826 54.840 -0.047 0.000 0.845 996 L CB 0.849 42.883 42.059 -0.042 0.000 1.143 996 L HN 0.353 8.564 8.230 -0.031 0.000 0.452 997 I N 5.258 125.771 120.570 -0.095 0.000 2.498 997 I HA 0.149 4.238 4.170 -0.135 0.000 0.301 997 I C 0.109 176.109 176.117 -0.195 0.000 0.984 997 I CA -1.288 59.934 61.300 -0.131 0.000 1.204 997 I CB 1.295 39.231 38.000 -0.106 0.000 1.362 997 I HN 0.432 8.487 8.210 -0.081 0.105 0.471 998 G N 6.704 115.334 108.800 -0.283 0.000 2.588 998 G HA2 -0.280 3.494 3.960 -0.310 0.000 0.273 998 G HA3 -0.280 3.393 3.960 -0.479 0.000 0.273 998 G C -1.277 173.215 174.900 -0.680 0.000 1.211 998 G CA 0.399 45.241 45.100 -0.429 0.000 0.958 998 G HN 0.222 8.353 8.290 -0.264 0.000 0.543 999 H N 2.522 121.493 119.070 -0.165 0.000 2.966 999 H HA 0.385 4.879 4.556 -0.102 0.000 0.347 999 H C -0.311 174.888 175.328 -0.215 0.000 1.048 999 H CA -0.860 55.100 56.048 -0.148 0.000 1.295 999 H CB 3.544 33.238 29.762 -0.113 0.000 1.744 999 H HN 0.148 8.273 8.280 -0.258 0.000 0.513 1000 S N 3.656 119.361 115.700 0.008 0.000 2.368 1000 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 1000 S C 0.172 174.815 174.600 0.071 0.000 1.029 1000 S CA 1.944 60.152 58.200 0.013 0.000 0.988 1000 S CB 0.098 63.306 63.200 0.014 0.000 0.838 1000 S HN 0.386 8.733 8.310 0.061 0.000 0.462 1001 S N 1.808 117.539 115.700 0.053 0.000 2.548 1001 S HA -0.008 4.525 4.470 0.104 0.000 0.277 1001 S C -1.094 173.550 174.600 0.073 0.000 1.315 1001 S CA 0.045 58.287 58.200 0.070 0.000 1.050 1001 S CB 0.600 63.821 63.200 0.036 0.000 0.918 1001 S HN -0.395 7.944 8.310 0.048 0.000 0.497 1002 A N 1.995 124.914 122.820 0.165 0.000 2.574 1002 A HA 0.332 4.774 4.320 0.203 0.000 0.297 1002 A C -2.880 175.008 177.584 0.507 0.000 1.062 1002 A CA -0.549 51.653 52.037 0.276 0.000 0.686 1002 A CB 3.486 22.592 19.000 0.177 0.000 1.285 1002 A HN -0.320 7.946 8.150 0.194 0.000 0.403 1003 E N 1.217 121.724 120.200 0.513 0.000 2.256 1003 E HA 0.540 5.257 4.350 0.392 -0.131 0.268 1003 E C -1.623 175.010 176.600 0.056 0.000 0.877 1003 E CA -2.281 54.309 56.400 0.317 0.000 0.757 1003 E CB 4.042 33.824 29.700 0.137 0.000 1.183 1003 E HN 0.142 8.760 8.360 0.429 0.000 0.418 1004 c N 8.397 126.736 118.600 -0.435 0.000 2.573 1004 c HA 0.060 3.999 4.570 -1.052 0.000 0.369 1004 c C 0.003 173.885 174.090 -0.347 0.000 1.205 1004 c CA -0.300 55.558 56.329 -0.786 0.000 1.535 1004 c CB -2.629 39.293 42.510 -0.979 0.000 2.159 1004 c HN 0.232 8.248 8.230 -0.356 0.000 0.558 1005 I N 4.455 124.895 120.570 -0.216 0.000 3.502 1005 I HA 0.233 4.339 4.170 -0.107 0.000 0.302 1005 I C -2.439 173.603 176.117 -0.126 0.000 1.170 1005 I CA -1.057 60.174 61.300 -0.115 0.000 0.953 1005 I CB 1.632 39.610 38.000 -0.036 0.000 1.475 1005 I HN -0.063 8.029 8.210 -0.196 0.000 0.657 1006 L N -0.955 120.222 121.223 -0.077 0.000 2.614 1006 L HA 0.351 4.638 4.340 -0.089 0.000 0.264 1006 L C -0.910 175.940 176.870 -0.033 0.000 0.940 1006 L CA 0.179 54.974 54.840 -0.075 0.000 0.903 1006 L CB 2.752 44.752 42.059 -0.098 0.000 1.306 1006 L HN -0.074 8.124 8.230 -0.054 0.000 0.410 1007 S N 6.657 122.353 115.700 -0.007 0.000 2.371 1007 S HA 0.094 4.566 4.470 0.005 0.000 0.221 1007 S C 0.218 174.816 174.600 -0.003 0.000 1.036 1007 S CA 1.085 59.290 58.200 0.008 0.000 0.965 1007 S CB 0.610 63.833 63.200 0.039 0.000 0.845 1007 S HN 1.067 9.377 8.310 0.001 0.000 0.475 1008 G N -0.473 108.321 108.800 -0.009 0.000 4.040 1008 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.192 1008 G HA3 -0.142 3.804 3.960 -0.023 0.000 0.192 1008 G C -0.014 174.875 174.900 -0.018 0.000 0.963 1008 G CA 0.263 45.355 45.100 -0.014 0.000 0.886 1008 G HN -0.050 8.234 8.290 -0.010 0.000 0.333 1009 N N 0.334 119.032 118.700 -0.003 0.000 2.135 1009 N HA -0.033 4.703 4.740 -0.006 0.000 0.186 1009 N C -0.544 174.947 175.510 -0.032 0.000 1.027 1009 N CA 1.116 54.164 53.050 -0.002 0.000 0.849 1009 N CB 0.526 39.029 38.487 0.027 0.000 1.002 1009 N HN 0.028 8.416 8.380 0.013 0.000 0.425 1010 T N -2.035 112.481 114.554 -0.063 0.000 2.932 1010 T HA 0.175 4.424 4.350 -0.167 0.000 0.318 1010 T C -2.009 172.454 174.700 -0.395 0.000 1.265 1010 T CA -0.629 61.347 62.100 -0.206 0.000 1.036 1010 T CB 2.925 71.667 68.868 -0.210 0.000 1.209 1010 T HN -0.595 7.634 8.240 -0.019 0.000 0.484 1011 A N 2.838 125.400 122.820 -0.430 0.000 2.388 1011 A HA 0.084 4.327 4.320 -0.290 -0.097 0.257 1011 A C -0.660 176.528 177.584 -0.661 0.000 1.095 1011 A CA -0.199 51.587 52.037 -0.419 0.000 0.791 1011 A CB 0.932 19.740 19.000 -0.320 0.000 1.029 1011 A HN 0.442 8.389 8.150 -0.338 0.000 0.489 1012 H N 1.500 120.480 119.070 -0.149 0.000 2.996 1012 H HA 0.302 4.821 4.556 -0.061 0.000 0.368 1012 H C -1.423 173.837 175.328 -0.113 0.000 1.185 1012 H CA -0.519 55.479 56.048 -0.084 0.000 1.160 1012 H CB 4.325 34.097 29.762 0.016 0.000 1.820 1012 H HN -0.014 8.157 8.280 -0.181 0.000 0.547 1013 W N 1.546 122.944 121.300 0.163 0.000 2.253 1013 W HA 0.004 4.895 4.660 0.085 -0.180 0.322 1013 W C 1.703 178.262 176.519 0.066 0.000 1.342 1013 W CA 0.224 57.627 57.345 0.098 0.000 1.218 1013 W CB 0.004 29.521 29.460 0.096 0.000 1.205 1013 W HN 0.533 9.009 8.180 0.494 0.000 0.551 1014 S N 4.535 120.379 115.700 0.239 0.000 2.420 1014 S HA -0.313 4.222 4.470 0.109 0.000 0.237 1014 S C 0.402 175.080 174.600 0.130 0.000 1.023 1014 S CA 2.560 60.844 58.200 0.140 0.000 0.991 1014 S CB -0.081 63.176 63.200 0.094 0.000 0.792 1014 S HN 0.104 8.553 8.310 0.232 0.000 0.488 1015 T N -1.125 113.525 114.554 0.160 0.000 4.510 1015 T HA -0.040 4.373 4.350 0.105 0.000 0.300 1015 T C -0.693 174.042 174.700 0.057 0.000 1.079 1015 T CA -0.406 61.751 62.100 0.095 0.000 1.123 1015 T CB 1.087 69.977 68.868 0.036 0.000 2.102 1015 T HN -0.420 7.931 8.240 0.241 0.034 0.438 1016 K N -3.049 117.326 120.400 -0.042 0.000 2.610 1016 K HA 0.243 4.557 4.320 -0.010 0.000 0.278 1016 K C -3.199 173.292 176.600 -0.182 0.000 0.964 1016 K CA -2.321 53.926 56.287 -0.066 0.000 0.859 1016 K CB 0.477 32.950 32.500 -0.045 0.000 1.434 1016 K HN -0.243 7.941 8.250 -0.111 0.000 0.410 1017 P HA 0.073 4.384 4.420 -0.182 0.000 0.247 1017 P C -2.064 175.129 177.300 -0.177 0.000 1.141 1017 P CA -0.558 62.453 63.100 -0.148 0.000 0.858 1017 P CB -0.611 31.059 31.700 -0.050 0.000 0.804 1018 P HA -0.042 4.352 4.420 -0.217 -0.105 0.268 1018 P C -1.179 176.057 177.300 -0.108 0.000 1.204 1018 P CA -0.212 62.758 63.100 -0.218 0.000 0.768 1018 P CB 1.085 32.617 31.700 -0.281 0.000 0.842 1019 I N 1.066 121.577 120.570 -0.098 0.000 3.674 1019 I HA 0.174 4.314 4.170 -0.049 0.000 0.287 1019 I C -0.562 175.524 176.117 -0.051 0.000 1.270 1019 I CA -1.213 60.048 61.300 -0.064 0.000 0.949 1019 I CB 2.462 40.424 38.000 -0.063 0.000 1.474 1019 I HN -0.753 7.286 8.210 -0.122 0.098 0.636 1020 c N -0.320 118.260 118.600 -0.034 0.000 3.027 1020 c HA 0.498 5.269 4.570 -0.017 -0.211 0.350 1020 c C -0.968 173.124 174.090 0.002 0.000 1.042 1020 c CA -0.944 55.380 56.329 -0.008 0.000 1.350 1020 c CB -0.074 42.438 42.510 0.002 0.000 1.809 1020 c HN 0.073 8.284 8.230 -0.032 0.000 0.513 1021 Q N 4.256 124.038 119.800 -0.030 0.000 2.286 1021 Q HA 0.048 4.356 4.340 -0.054 0.000 0.257 1021 Q C -1.073 174.869 176.000 -0.097 0.000 0.941 1021 Q CA -0.544 55.224 55.803 -0.059 0.000 0.912 1021 Q CB 2.168 30.863 28.738 -0.071 0.000 1.192 1021 Q HN 0.110 8.356 8.270 -0.040 0.000 0.410 1022 R N 5.975 126.397 120.500 -0.130 0.000 2.449 1022 R HA -0.129 3.987 4.340 -0.372 0.000 0.296 1022 R C -0.390 175.753 176.300 -0.262 0.000 1.047 1022 R CA 0.021 55.972 56.100 -0.248 0.000 1.018 1022 R CB 0.249 30.426 30.300 -0.205 0.000 0.962 1022 R HN 0.230 8.436 8.270 -0.107 0.000 0.428 1023 I N 6.513 126.838 120.570 -0.409 0.000 2.680 1023 I HA -0.048 4.005 4.170 -0.195 0.000 0.286 1023 I C -1.698 174.354 176.117 -0.108 0.000 1.144 1023 I CA -3.217 57.903 61.300 -0.299 0.000 1.370 1023 I CB -1.677 36.032 38.000 -0.485 0.000 1.420 1023 I HN 0.107 7.933 8.210 -0.641 0.000 0.540 1024 P HA 0.200 4.885 4.420 0.103 -0.203 0.280 1024 P C -0.805 176.559 177.300 0.107 0.000 1.244 1024 P CA -0.947 62.190 63.100 0.061 0.000 0.784 1024 P CB 0.506 32.228 31.700 0.036 0.000 0.913 1025 c N -0.355 118.340 118.600 0.159 0.000 2.408 1025 c HA 0.413 5.144 4.570 0.119 -0.089 0.321 1025 c C 0.173 174.422 174.090 0.265 0.000 1.245 1025 c CA -3.022 53.389 56.329 0.136 0.000 1.523 1025 c CB 2.958 45.413 42.510 -0.091 0.000 2.178 1025 c HN -0.260 8.008 8.230 0.209 0.088 0.488 1026 G N 2.391 111.350 108.800 0.266 0.000 2.514 1026 G HA2 0.076 4.087 3.960 0.085 0.000 0.245 1026 G HA3 0.076 4.062 3.960 0.045 0.000 0.245 1026 G C -0.789 174.205 174.900 0.156 0.000 1.488 1026 G CA -1.273 43.914 45.100 0.145 0.000 1.063 1026 G HN 0.056 8.495 8.290 0.249 0.000 0.557 1027 L N -0.721 120.350 121.223 -0.253 0.000 2.439 1027 L HA 0.072 3.846 4.340 -0.944 0.000 0.269 1027 L C -1.032 175.547 176.870 -0.485 0.000 1.179 1027 L CA -1.474 53.045 54.840 -0.535 0.000 0.828 1027 L CB -0.328 41.380 42.059 -0.584 0.000 1.106 1027 L HN 0.050 8.135 8.230 -0.242 0.000 0.467 1028 P HA 0.286 3.108 4.420 -2.663 0.000 0.279 1028 P C -2.346 174.530 177.300 -0.707 0.000 1.239 1028 P CA -2.568 59.536 63.100 -1.660 0.000 0.789 1028 P CB -0.361 30.275 31.700 -1.774 0.000 0.933 1029 P HA -0.076 4.226 4.420 -0.196 0.000 0.256 1029 P C -1.111 176.154 177.300 -0.058 0.000 1.189 1029 P CA 0.260 63.239 63.100 -0.202 0.000 0.808 1029 P CB -0.204 31.415 31.700 -0.134 0.000 0.793 1030 T N 3.870 118.348 114.554 -0.127 0.000 2.814 1030 T HA 0.038 4.306 4.350 -0.137 0.000 0.297 1030 T C 0.165 174.859 174.700 -0.010 0.000 0.956 1030 T CA 0.273 62.310 62.100 -0.105 0.000 1.123 1030 T CB 0.473 69.235 68.868 -0.177 0.000 0.902 1030 T HN -0.249 7.884 8.240 -0.178 0.000 0.528 1031 I N -0.072 120.544 120.570 0.077 0.000 2.396 1031 I HA 0.249 4.434 4.170 0.025 0.000 0.292 1031 I C -0.607 175.505 176.117 -0.008 0.000 0.999 1031 I CA -1.528 59.806 61.300 0.057 0.000 1.310 1031 I CB 1.130 39.207 38.000 0.128 0.000 1.404 1031 I HN -0.027 8.264 8.210 0.135 0.000 0.496 1032 A N 5.035 127.833 122.820 -0.038 0.000 2.565 1032 A HA -0.187 4.084 4.320 -0.081 0.000 0.237 1032 A C 0.273 177.786 177.584 -0.118 0.000 1.053 1032 A CA 1.422 53.411 52.037 -0.080 0.000 0.755 1032 A CB -0.027 18.921 19.000 -0.088 0.000 0.980 1032 A HN 0.298 8.431 8.150 -0.029 0.000 0.506 1033 N N -2.046 116.563 118.700 -0.153 0.000 2.649 1033 N HA -0.361 4.257 4.740 -0.203 0.000 0.214 1033 N C -0.052 175.397 175.510 -0.102 0.000 1.042 1033 N CA 2.267 55.197 53.050 -0.200 0.000 1.906 1033 N CB -1.046 37.204 38.487 -0.395 0.000 0.898 1033 N HN 0.446 8.746 8.380 -0.133 0.000 0.532 1034 G N 0.514 109.283 108.800 -0.052 0.000 2.378 1034 G HA2 -0.114 3.877 3.960 0.052 0.000 0.255 1034 G HA3 -0.114 3.977 3.960 0.012 -0.124 0.255 1034 G C -1.169 173.707 174.900 -0.041 0.000 1.270 1034 G CA -0.288 44.811 45.100 -0.002 0.000 0.876 1034 G HN -0.339 7.775 8.290 -0.052 0.145 0.521 1035 D N 2.353 122.731 120.400 -0.036 0.000 2.376 1035 D HA -0.028 4.590 4.640 -0.037 0.000 0.281 1035 D C -0.584 175.674 176.300 -0.069 0.000 1.215 1035 D CA 0.356 54.328 54.000 -0.047 0.000 1.062 1035 D CB 1.613 42.385 40.800 -0.048 0.000 1.124 1035 D HN -0.081 8.262 8.370 -0.012 0.020 0.550 1036 F N -1.910 117.918 119.950 -0.204 0.000 2.622 1036 F HA 0.312 4.619 4.527 -0.367 0.000 0.318 1036 F C -2.374 173.354 175.800 -0.119 0.000 1.135 1036 F CA -1.037 56.810 58.000 -0.255 0.000 1.015 1036 F CB 2.665 41.493 39.000 -0.287 0.000 1.275 1036 F HN -0.123 8.134 8.300 -0.072 0.000 0.457 1037 I N 1.795 122.188 120.570 -0.296 0.000 3.939 1037 I HA 0.313 4.015 4.170 -0.781 0.000 0.268 1037 I C -1.364 174.692 176.117 -0.101 0.000 1.087 1037 I CA -1.513 59.542 61.300 -0.408 0.000 1.350 1037 I CB 2.258 40.146 38.000 -0.188 0.000 1.285 1037 I HN -0.089 8.171 8.210 0.085 0.000 0.417 1038 S N -0.203 115.467 115.700 -0.051 0.000 3.784 1038 S HA -0.222 4.258 4.470 0.017 0.000 0.636 1038 S C 0.514 175.124 174.600 0.017 0.000 2.075 1038 S CA 1.281 59.500 58.200 0.032 0.000 2.280 1038 S CB 0.130 63.407 63.200 0.128 0.000 0.330 1038 S HN 0.040 8.296 8.310 -0.090 0.000 1.762 1039 T N 0.042 114.613 114.554 0.028 0.000 2.777 1039 T HA -0.225 4.114 4.350 -0.019 0.000 0.266 1039 T C 0.671 175.358 174.700 -0.022 0.000 1.040 1039 T CA 2.398 64.491 62.100 -0.011 0.000 1.141 1039 T CB 0.082 68.931 68.868 -0.032 0.000 0.868 1039 T HN 0.353 8.619 8.240 0.044 0.000 0.444 1040 N N 1.874 120.565 118.700 -0.016 0.000 2.353 1040 N HA -0.342 4.075 4.740 -0.538 0.000 0.248 1040 N C -1.090 174.576 175.510 0.260 0.000 1.240 1040 N CA 1.832 54.768 53.050 -0.190 0.000 0.862 1040 N CB 0.328 38.677 38.487 -0.230 0.000 1.086 1040 N HN -0.557 7.845 8.380 0.038 0.000 0.453 1041 R N 1.538 122.196 120.500 0.263 0.000 3.359 1041 R HA 0.020 4.946 4.340 0.977 0.000 0.098 1041 R C -0.729 175.959 176.300 0.647 0.000 0.779 1041 R CA 0.848 57.289 56.100 0.569 0.000 1.967 1041 R CB 1.786 32.231 30.300 0.242 0.000 1.617 1041 R HN 0.229 8.426 8.270 -0.121 0.000 0.469 1042 E N -3.046 117.509 120.200 0.591 0.000 2.349 1042 E HA -0.030 4.582 4.350 0.437 0.000 0.230 1042 E C -0.449 176.454 176.600 0.505 0.000 1.073 1042 E CA 0.065 56.755 56.400 0.484 0.000 1.635 1042 E CB 0.267 30.101 29.700 0.224 0.000 3.361 1042 E HN 0.155 8.730 8.360 0.357 0.000 1.066 1043 N N 1.188 120.033 118.700 0.243 0.000 3.167 1043 N HA -0.059 4.734 4.740 0.088 0.000 0.318 1043 N C -1.284 174.186 175.510 -0.066 0.000 1.268 1043 N CA 0.497 53.569 53.050 0.037 0.000 1.197 1043 N CB -1.844 36.573 38.487 -0.116 0.000 1.464 1043 N HN 0.038 8.515 8.380 0.163 0.000 0.555 1044 F N -0.577 119.347 119.950 -0.045 0.000 2.456 1044 F HA -0.089 4.433 4.527 -0.009 0.000 0.358 1044 F C 0.131 176.012 175.800 0.134 0.000 1.095 1044 F CA 0.506 58.521 58.000 0.026 0.000 1.216 1044 F CB -0.139 38.941 39.000 0.135 0.000 1.125 1044 F HN 0.031 8.696 8.300 0.741 0.080 0.549 1045 H N 2.542 121.698 119.070 0.144 0.000 1.955 1045 H HA 0.149 4.773 4.556 0.113 0.000 0.196 1045 H C -1.551 173.853 175.328 0.127 0.000 0.891 1045 H CA 0.122 56.232 56.048 0.104 0.000 1.001 1045 H CB 4.010 33.809 29.762 0.063 0.000 1.195 1045 H HN 0.544 8.892 8.280 0.113 0.000 0.384 1046 Y N -3.868 116.445 120.300 0.021 0.000 2.755 1046 Y HA -0.198 4.236 4.550 -0.193 0.000 0.368 1046 Y C -1.120 174.696 175.900 -0.140 0.000 1.177 1046 Y CA 0.545 58.574 58.100 -0.118 0.000 1.290 1046 Y CB 1.514 39.894 38.460 -0.132 0.000 1.415 1046 Y HN -0.543 7.827 8.280 0.149 0.000 0.501 1047 G N 3.457 111.725 108.800 -0.886 0.000 2.435 1047 G HA2 -0.405 3.351 3.960 -0.340 0.000 0.245 1047 G HA3 -0.405 3.109 3.960 -0.743 0.000 0.245 1047 G C -0.647 174.059 174.900 -0.323 0.000 1.073 1047 G CA 0.385 45.139 45.100 -0.577 0.000 0.638 1047 G HN 0.379 7.762 8.290 -1.512 0.000 0.521 1048 S N 2.839 118.383 115.700 -0.261 0.000 2.593 1048 S HA -0.218 4.182 4.470 -0.117 0.000 0.300 1048 S C -0.968 173.602 174.600 -0.051 0.000 1.267 1048 S CA 1.491 59.591 58.200 -0.168 0.000 1.065 1048 S CB 0.168 63.221 63.200 -0.244 0.000 0.807 1048 S HN -0.421 7.602 8.310 -0.259 0.132 0.499 1049 V N 5.621 125.574 119.914 0.064 0.000 2.612 1049 V HA 0.511 4.975 4.120 0.333 -0.144 0.301 1049 V C -2.199 174.060 176.094 0.275 0.000 1.046 1049 V CA -2.086 60.348 62.300 0.223 0.000 0.946 1049 V CB 2.945 34.877 31.823 0.181 0.000 1.003 1049 V HN 0.154 8.354 8.190 0.018 0.000 0.459 1050 V N 6.598 126.748 119.914 0.394 0.000 2.709 1050 V HA 0.410 4.716 4.120 0.311 0.000 0.308 1050 V C -2.185 174.136 176.094 0.378 0.000 1.062 1050 V CA -2.509 60.020 62.300 0.382 0.000 0.901 1050 V CB 4.253 36.327 31.823 0.418 0.000 1.003 1050 V HN 0.336 8.798 8.190 0.453 0.000 0.425 1051 T N 11.259 125.985 114.554 0.287 0.000 2.744 1051 T HA 0.307 4.953 4.350 0.296 -0.119 0.291 1051 T C -0.668 174.201 174.700 0.282 0.000 0.957 1051 T CA -0.115 62.144 62.100 0.264 0.000 1.002 1051 T CB 0.329 69.284 68.868 0.144 0.000 0.919 1051 T HN 0.153 8.533 8.240 0.233 0.000 0.468 1052 Y N 5.973 126.314 120.300 0.068 0.000 2.334 1052 Y HA -0.020 4.578 4.550 0.080 0.000 0.325 1052 Y C 0.294 176.216 175.900 0.037 0.000 1.308 1052 Y CA 0.262 58.394 58.100 0.053 0.000 1.389 1052 Y CB 1.446 39.918 38.460 0.021 0.000 1.328 1052 Y HN -0.027 8.567 8.280 0.524 0.000 0.532 1053 R N -2.361 118.234 120.500 0.159 0.000 3.853 1053 R HA 0.395 4.798 4.340 0.105 0.000 0.253 1053 R C -2.407 173.940 176.300 0.078 0.000 1.046 1053 R CA -1.125 55.032 56.100 0.094 0.000 0.856 1053 R CB 3.437 33.764 30.300 0.045 0.000 1.667 1053 R HN 0.276 8.629 8.270 0.138 0.000 0.400 1054 c N -2.702 115.929 118.600 0.052 0.000 3.307 1054 c HA 0.164 4.905 4.570 0.017 -0.161 0.333 1054 c C -1.878 172.235 174.090 0.037 0.000 1.291 1054 c CA -0.816 55.540 56.329 0.045 0.000 1.273 1054 c CB 2.477 45.041 42.510 0.089 0.000 1.580 1054 c HN 0.419 8.676 8.230 0.045 0.000 0.481 1055 N N 1.982 120.691 118.700 0.014 0.000 2.374 1055 N HA -0.170 4.574 4.740 0.007 0.000 0.241 1055 N C -1.016 174.540 175.510 0.077 0.000 1.262 1055 N CA 1.097 54.161 53.050 0.024 0.000 0.880 1055 N CB 0.490 38.970 38.487 -0.011 0.000 1.105 1055 N HN 0.048 8.411 8.380 -0.028 0.000 0.438 1056 L N -2.566 118.691 121.223 0.057 0.000 3.088 1056 L HA 0.271 4.661 4.340 0.082 0.000 0.337 1056 L C 0.143 177.039 176.870 0.042 0.000 1.293 1056 L CA -0.194 54.682 54.840 0.059 0.000 0.784 1056 L CB 0.191 42.275 42.059 0.041 0.000 1.215 1056 L HN 0.077 8.328 8.230 0.035 0.000 0.581 1057 G N 1.678 110.506 108.800 0.046 0.000 3.639 1057 G HA2 -0.513 3.465 3.960 0.031 0.000 0.224 1057 G HA3 -0.513 3.469 3.960 0.036 0.000 0.224 1057 G C 0.420 175.330 174.900 0.017 0.000 1.339 1057 G CA 2.033 47.153 45.100 0.032 0.000 0.933 1057 G HN 0.094 8.420 8.290 0.061 0.000 0.568 1058 S N -0.124 115.583 115.700 0.013 0.000 2.140 1058 S HA -0.030 4.440 4.470 0.000 0.000 0.164 1058 S C -0.988 173.613 174.600 0.002 0.000 0.730 1058 S CA 1.442 59.644 58.200 0.004 0.000 1.748 1058 S CB 0.899 64.100 63.200 0.002 0.000 1.134 1058 S HN 0.040 8.280 8.310 0.016 0.080 0.485 1059 R N 1.457 121.961 120.500 0.006 0.000 2.568 1059 R HA 0.127 4.468 4.340 0.001 0.000 0.232 1059 R C -1.641 174.664 176.300 0.008 0.000 1.412 1059 R CA -0.059 56.044 56.100 0.004 0.000 1.492 1059 R CB 0.768 31.069 30.300 0.002 0.000 1.441 1059 R HN -0.618 7.658 8.270 0.010 0.000 0.768 1060 G N -0.028 108.779 108.800 0.012 0.000 3.129 1060 G HA2 -0.243 3.724 3.960 0.012 0.000 0.686 1060 G HA3 -0.243 3.729 3.960 0.021 0.000 0.686 1060 G C -1.716 173.195 174.900 0.018 0.000 0.989 1060 G CA 0.062 45.172 45.100 0.016 0.000 0.810 1060 G HN -0.169 8.129 8.290 0.013 0.000 0.539 1061 R N 0.889 121.403 120.500 0.025 0.000 2.833 1061 R HA 0.046 4.394 4.340 0.014 0.000 0.259 1061 R C -1.761 174.554 176.300 0.024 0.000 1.047 1061 R CA -0.780 55.333 56.100 0.022 0.000 0.916 1061 R CB 3.046 33.362 30.300 0.026 0.000 1.259 1061 R HN -0.088 8.200 8.270 0.030 0.000 0.482 1062 K N 5.114 125.518 120.400 0.007 0.000 2.021 1062 K HA -0.099 4.219 4.320 -0.004 0.000 0.238 1062 K C -1.165 175.419 176.600 -0.027 0.000 1.149 1062 K CA 1.133 57.414 56.287 -0.011 0.000 1.105 1062 K CB -1.049 31.435 32.500 -0.026 0.000 1.246 1062 K HN 0.343 8.595 8.250 0.003 0.000 0.307 1063 V N 0.531 120.452 119.914 0.012 0.000 2.722 1063 V HA 0.325 4.344 4.120 -0.169 0.000 0.260 1063 V C -1.893 174.342 176.094 0.235 0.000 0.941 1063 V CA -1.619 60.701 62.300 0.034 0.000 0.888 1063 V CB 0.331 32.252 31.823 0.165 0.000 1.059 1063 V HN 0.038 8.231 8.190 0.044 0.023 0.486 1064 F N 0.716 120.669 119.950 0.005 0.000 2.146 1064 F HA -0.336 4.196 4.527 0.007 0.000 0.469 1064 F C -1.223 174.583 175.800 0.010 0.000 1.272 1064 F CA 1.069 59.074 58.000 0.008 0.000 1.486 1064 F CB 0.294 39.299 39.000 0.009 0.000 3.030 1064 F HN -0.254 7.833 8.300 -0.356 0.000 0.636 1065 E N -0.331 119.978 120.200 0.182 0.000 2.331 1065 E HA 0.268 4.685 4.350 0.112 0.000 0.275 1065 E C -1.477 175.183 176.600 0.101 0.000 0.895 1065 E CA -1.446 55.020 56.400 0.111 0.000 0.753 1065 E CB 3.549 33.285 29.700 0.061 0.000 1.216 1065 E HN -0.051 8.452 8.360 0.189 -0.029 0.434 1066 L N 3.745 125.019 121.223 0.085 0.000 2.453 1066 L HA -0.050 4.473 4.340 0.082 -0.134 0.272 1066 L C -0.942 175.959 176.870 0.051 0.000 1.182 1066 L CA 0.576 55.461 54.840 0.075 0.000 0.858 1066 L CB 0.779 42.889 42.059 0.084 0.000 1.120 1066 L HN 0.343 8.622 8.230 0.082 0.000 0.474 1067 V N 5.515 125.451 119.914 0.037 0.000 2.623 1067 V HA 0.262 4.394 4.120 0.020 0.000 0.304 1067 V C -1.763 174.331 176.094 -0.000 0.000 1.054 1067 V CA -1.446 60.866 62.300 0.020 0.000 0.882 1067 V CB 3.310 35.146 31.823 0.022 0.000 1.002 1067 V HN 0.031 8.244 8.190 0.039 0.000 0.424 1068 G N 6.593 115.389 108.800 -0.008 0.000 2.850 1068 G HA2 -0.343 3.599 3.960 -0.030 0.000 0.686 1068 G HA3 -0.343 3.605 3.960 -0.021 0.000 0.686 1068 G C -1.413 173.454 174.900 -0.055 0.000 1.164 1068 G CA -0.681 44.403 45.100 -0.027 0.000 0.826 1068 G HN -0.140 8.150 8.290 0.000 0.000 0.586 1069 E N 1.326 121.490 120.200 -0.061 0.000 2.149 1069 E HA -0.374 3.934 4.350 -0.070 0.000 0.191 1069 E C -1.846 174.684 176.600 -0.117 0.000 1.384 1069 E CA 0.130 56.472 56.400 -0.097 0.000 0.698 1069 E CB -0.049 29.564 29.700 -0.144 0.000 1.086 1069 E HN 0.353 8.687 8.360 -0.043 0.000 0.338 1070 P HA -0.094 4.335 4.420 0.015 0.000 0.242 1070 P C -1.681 175.643 177.300 0.041 0.000 1.198 1070 P CA 0.894 63.998 63.100 0.007 0.000 0.756 1070 P CB -0.079 31.644 31.700 0.039 0.000 0.911 1071 S N -3.708 111.981 115.700 -0.019 0.000 2.537 1071 S HA 0.678 5.399 4.470 0.150 -0.161 0.271 1071 S C -1.446 173.134 174.600 -0.034 0.000 1.148 1071 S CA -1.527 56.704 58.200 0.051 0.000 0.868 1071 S CB 3.001 66.262 63.200 0.102 0.000 1.115 1071 S HN -0.754 7.375 8.310 -0.072 0.139 0.461 1072 I N -5.438 115.165 120.570 0.055 0.000 3.354 1072 I HA 0.567 4.579 4.170 -0.264 0.000 0.316 1072 I C -2.779 173.472 176.117 0.223 0.000 1.182 1072 I CA -1.578 59.707 61.300 -0.024 0.000 0.942 1072 I CB 3.626 41.618 38.000 -0.013 0.000 1.299 1072 I HN 0.242 8.574 8.210 0.204 0.000 0.473 1073 Y N -6.699 113.785 120.300 0.306 0.000 2.604 1073 Y HA 0.633 5.428 4.550 0.150 -0.155 0.331 1073 Y C -0.974 174.722 175.900 -0.341 0.000 1.158 1073 Y CA -2.417 55.711 58.100 0.047 0.000 1.056 1073 Y CB 0.932 39.347 38.460 -0.076 0.000 1.330 1073 Y HN -0.429 7.706 8.280 -0.242 0.000 0.457 1074 c N 1.296 119.474 118.600 -0.703 0.000 2.679 1074 c HA -0.105 3.587 4.570 -1.463 0.000 0.417 1074 c C -0.359 173.346 174.090 -0.642 0.000 1.302 1074 c CA 2.580 58.278 56.329 -1.052 0.000 1.973 1074 c CB -1.034 40.841 42.510 -1.059 0.000 2.715 1074 c HN 0.363 8.198 8.230 -0.658 0.000 0.628 1075 T N 1.733 116.049 114.554 -0.397 0.000 2.627 1075 T HA 0.189 4.403 4.350 -0.227 0.000 0.294 1075 T C -2.850 171.988 174.700 0.229 0.000 1.230 1075 T CA -1.115 60.950 62.100 -0.058 0.000 1.084 1075 T CB 1.992 70.916 68.868 0.093 0.000 1.693 1075 T HN -0.006 8.003 8.240 -0.385 0.000 0.465 1076 S N 0.105 115.934 115.700 0.215 0.000 2.533 1076 S HA 0.267 4.812 4.470 0.125 0.000 0.271 1076 S C -1.627 173.030 174.600 0.096 0.000 1.143 1076 S CA -1.115 57.174 58.200 0.148 0.000 0.891 1076 S CB 1.675 64.946 63.200 0.118 0.000 1.105 1076 S HN 0.098 8.523 8.310 0.191 0.000 0.468 1077 N N 0.241 118.983 118.700 0.070 0.000 2.297 1077 N HA 0.064 4.835 4.740 0.052 0.000 0.244 1077 N C -1.671 173.864 175.510 0.042 0.000 1.412 1077 N CA 0.370 53.453 53.050 0.055 0.000 0.837 1077 N CB 0.437 38.958 38.487 0.058 0.000 1.336 1077 N HN 0.427 8.846 8.380 0.066 0.000 0.508 1078 D N -0.919 119.503 120.400 0.036 0.000 4.407 1078 D HA -0.034 4.620 4.640 0.023 0.000 0.224 1078 D C -1.601 174.711 176.300 0.019 0.000 1.474 1078 D CA 0.529 54.545 54.000 0.027 0.000 0.954 1078 D CB 0.151 40.969 40.800 0.031 0.000 1.323 1078 D HN -0.438 7.954 8.370 0.037 0.000 0.911 1079 D N -1.802 118.605 120.400 0.011 0.000 3.798 1079 D HA -0.329 4.303 4.640 -0.013 0.000 0.150 1079 D C 0.354 176.650 176.300 -0.007 0.000 0.953 1079 D CA 1.262 55.260 54.000 -0.004 0.000 1.089 1079 D CB -0.841 39.957 40.800 -0.004 0.000 0.535 1079 D HN -0.153 8.224 8.370 0.012 0.000 0.563 1080 Q N 0.896 120.691 119.800 -0.009 0.000 2.668 1080 Q HA -0.195 4.132 4.340 -0.022 0.000 0.441 1080 Q C 1.908 177.920 176.000 0.020 0.000 1.115 1080 Q CA 1.179 56.978 55.803 -0.006 0.000 0.690 1080 Q CB 0.490 29.222 28.738 -0.009 0.000 4.428 1080 Q HN 0.043 8.308 8.270 -0.009 0.000 0.367 1081 V N -5.208 114.723 119.914 0.028 0.000 0.421 1081 V HA -0.466 3.681 4.120 0.045 0.000 0.092 1081 V C -0.580 175.559 176.094 0.076 0.000 2.633 1081 V CA 2.214 64.543 62.300 0.049 0.000 3.758 1081 V CB -0.965 30.887 31.823 0.049 0.000 1.024 1081 V HN 0.410 8.612 8.190 0.020 0.000 1.077 1082 G N -0.837 108.007 108.800 0.074 0.000 2.385 1082 G HA2 -0.446 3.646 3.960 0.087 0.000 0.294 1082 G HA3 -0.446 3.568 3.960 0.091 0.000 0.294 1082 G C -0.805 174.153 174.900 0.096 0.000 1.070 1082 G CA 0.147 45.297 45.100 0.082 0.000 1.172 1082 G HN 0.017 8.212 8.290 0.057 0.129 0.516 1083 I N -1.278 119.357 120.570 0.108 0.000 2.474 1083 I HA -0.048 4.288 4.170 0.278 0.000 0.287 1083 I C 0.273 176.482 176.117 0.153 0.000 1.048 1083 I CA -0.355 61.051 61.300 0.176 0.000 1.383 1083 I CB 0.423 38.501 38.000 0.129 0.000 1.412 1083 I HN -0.204 8.062 8.210 0.092 0.000 0.531 1084 W N 5.429 126.746 121.300 0.028 0.000 1.711 1084 W HA 0.054 4.724 4.660 0.018 0.000 0.463 1084 W C 0.413 176.904 176.519 -0.048 0.000 2.053 1084 W CA 0.521 57.865 57.345 -0.002 0.000 2.290 1084 W CB 0.492 29.947 29.460 -0.008 0.000 1.607 1084 W HN -0.030 8.550 8.180 0.667 0.000 0.789 1085 S N -0.379 115.412 115.700 0.153 0.000 2.315 1085 S HA -0.105 4.357 4.470 -0.013 0.000 0.211 1085 S C 0.484 175.079 174.600 -0.009 0.000 1.029 1085 S CA 1.273 59.456 58.200 -0.028 0.000 0.956 1085 S CB 0.575 63.625 63.200 -0.250 0.000 0.918 1085 S HN 0.023 8.481 8.310 0.247 0.000 0.470 1086 G N -0.674 108.103 108.800 -0.039 0.000 2.498 1086 G HA2 -0.011 3.910 3.960 -0.064 0.000 0.301 1086 G HA3 -0.011 3.933 3.960 -0.026 0.000 0.301 1086 G C -2.830 171.991 174.900 -0.130 0.000 1.577 1086 G CA -0.489 44.575 45.100 -0.061 0.000 0.868 1086 G HN -0.426 7.831 8.290 -0.055 0.000 0.599 1087 P HA 0.147 4.425 4.420 -0.236 0.000 0.226 1087 P C -1.837 175.384 177.300 -0.132 0.000 1.758 1087 P CA -0.871 62.140 63.100 -0.148 0.000 0.896 1087 P CB -1.230 30.422 31.700 -0.080 0.000 1.784 1088 A N 1.086 123.814 122.820 -0.153 0.000 1.902 1088 A HA -0.033 4.241 4.320 -0.076 0.000 0.217 1088 A C -1.067 176.454 177.584 -0.104 0.000 1.181 1088 A CA 0.946 52.917 52.037 -0.111 0.000 0.623 1088 A CB -1.913 17.024 19.000 -0.105 0.000 0.818 1088 A HN -0.372 7.752 8.150 -0.182 -0.083 0.443 1089 P HA -0.114 4.619 4.420 -0.069 -0.354 0.263 1089 P C -1.608 175.679 177.300 -0.022 0.000 1.175 1089 P CA 0.719 63.760 63.100 -0.099 0.000 0.761 1089 P CB -0.008 31.584 31.700 -0.180 0.000 0.794 1090 Q N 1.662 121.470 119.800 0.013 0.000 2.353 1090 Q HA 0.223 4.584 4.340 0.037 0.000 0.275 1090 Q C -1.802 174.238 176.000 0.067 0.000 1.029 1090 Q CA -1.337 54.487 55.803 0.035 0.000 0.848 1090 Q CB 3.653 32.406 28.738 0.024 0.000 1.390 1090 Q HN -0.195 8.083 8.270 0.013 0.000 0.401 1091 c N 4.632 123.288 118.600 0.093 0.000 2.527 1091 c HA 0.576 5.393 4.570 0.147 -0.159 0.396 1091 c C 0.345 174.562 174.090 0.212 0.000 1.289 1091 c CA -0.090 56.340 56.329 0.167 0.000 2.047 1091 c CB -1.392 41.231 42.510 0.189 0.000 2.568 1091 c HN 0.573 8.845 8.230 0.070 0.000 0.573 1092 I N 0.000 120.673 120.570 0.172 0.000 2.984 1092 I HA 0.000 4.238 4.170 0.114 0.000 0.288 1092 I CA 0.000 61.355 61.300 0.091 0.000 1.566 1092 I CB 0.000 38.030 38.000 0.050 0.000 1.214 1092 I HN 0.000 8.282 8.210 0.156 0.022 0.494