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 1ktm_1_A DATA FIRST_RESID 915 DATA SEQUENCE MANLDRSNDK VYENVTGLVK AVIEMSSKIQ PAPPEEYVPM VKEVGLALRT DATA SEQUENCE LLATVDESLP VLPASTHREI EMAQKLLNSD LAELINKMKL AQQYVMTSLQ DATA SEQUENCE QEYKKQMLTA AHALAVDAKN LLDVIDQARL KMISQSRPH 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 915 M HA 0.000 4.492 4.480 0.020 0.000 0.227 915 M C 0.000 176.310 176.300 0.017 0.000 1.140 915 M CA 0.000 55.311 55.300 0.018 0.000 0.988 915 M CB 0.000 32.609 32.600 0.015 0.000 1.302 916 A N 1.905 124.736 122.820 0.019 0.000 2.274 916 A HA 0.189 4.518 4.320 0.015 0.000 0.297 916 A C -0.908 176.685 177.584 0.014 0.000 1.191 916 A CA -0.561 51.486 52.037 0.016 0.000 0.889 916 A CB 0.669 19.680 19.000 0.018 0.000 1.294 916 A HN -0.114 8.049 8.150 0.022 0.000 0.506 917 N N 0.071 118.777 118.700 0.011 0.000 2.663 917 N HA 0.032 4.781 4.740 0.014 0.000 0.250 917 N C -0.388 175.120 175.510 -0.003 0.000 1.129 917 N CA 0.166 53.221 53.050 0.009 0.000 0.995 917 N CB -0.335 38.157 38.487 0.009 0.000 1.324 917 N HN 0.085 8.472 8.380 0.011 0.000 0.512 918 L N 6.758 127.976 121.223 -0.009 0.000 2.955 918 L HA 0.031 4.352 4.340 -0.031 0.000 0.238 918 L C -1.334 175.496 176.870 -0.068 0.000 1.359 918 L CA -0.615 54.205 54.840 -0.034 0.000 1.214 918 L CB -0.521 41.517 42.059 -0.034 0.000 1.600 918 L HN 0.011 8.241 8.230 -0.000 0.000 0.442 919 D N -0.339 120.031 120.400 -0.050 0.000 2.881 919 D HA 0.041 4.606 4.640 -0.125 0.000 0.240 919 D C -0.362 175.892 176.300 -0.076 0.000 1.249 919 D CA -0.017 53.941 54.000 -0.070 0.000 0.839 919 D CB -0.213 40.578 40.800 -0.015 0.000 1.042 919 D HN -0.499 7.760 8.370 -0.027 0.095 0.475 920 R N -0.683 119.764 120.500 -0.088 0.000 2.033 920 R HA -0.054 4.254 4.340 -0.053 0.000 0.219 920 R C 1.480 177.724 176.300 -0.094 0.000 1.223 920 R CA 2.660 58.717 56.100 -0.073 0.000 0.971 920 R CB 0.496 30.759 30.300 -0.061 0.000 0.855 920 R HN -0.681 7.434 8.270 -0.096 0.097 0.452 921 S N -2.706 112.924 115.700 -0.117 0.000 2.439 921 S HA -0.118 4.296 4.470 -0.093 0.000 0.224 921 S C 1.236 175.716 174.600 -0.199 0.000 1.029 921 S CA 1.400 59.526 58.200 -0.123 0.000 0.946 921 S CB -0.187 62.951 63.200 -0.103 0.000 0.797 921 S HN 0.144 8.383 8.310 -0.118 0.000 0.504 922 N N 2.113 120.626 118.700 -0.313 0.000 2.443 922 N HA -0.223 4.164 4.740 -0.589 0.000 0.184 922 N C 1.109 176.209 175.510 -0.683 0.000 1.037 922 N CA 2.699 55.350 53.050 -0.664 0.000 0.896 922 N CB -0.254 37.718 38.487 -0.858 0.000 0.959 922 N HN 0.231 8.453 8.380 -0.263 0.000 0.442 923 D N -1.199 119.024 120.400 -0.294 0.000 2.137 923 D HA -0.213 4.395 4.640 -0.053 0.000 0.202 923 D C 1.818 178.097 176.300 -0.036 0.000 0.970 923 D CA 3.478 57.414 54.000 -0.106 0.000 0.837 923 D CB 0.234 41.003 40.800 -0.053 0.000 0.981 923 D HN 0.277 8.350 8.370 -0.225 0.162 0.475 924 K N -0.175 120.189 120.400 -0.061 0.000 2.057 924 K HA -0.249 4.069 4.320 -0.003 0.000 0.207 924 K C 2.161 178.767 176.600 0.009 0.000 1.049 924 K CA 2.685 58.959 56.287 -0.021 0.000 0.931 924 K CB -0.364 32.117 32.500 -0.031 0.000 0.714 924 K HN -0.617 7.487 8.250 -0.093 0.091 0.440 925 V N -0.954 118.954 119.914 -0.010 0.000 2.283 925 V HA -0.428 3.728 4.120 0.060 0.000 0.243 925 V C 1.792 178.021 176.094 0.225 0.000 1.039 925 V CA 4.623 66.966 62.300 0.073 0.000 1.016 925 V CB 0.024 31.872 31.823 0.042 0.000 0.650 925 V HN -0.545 7.590 8.190 -0.092 0.000 0.449 926 Y N -3.200 117.096 120.300 -0.007 0.000 2.497 926 Y HA -0.272 4.273 4.550 -0.008 0.000 0.292 926 Y C 2.569 178.466 175.900 -0.005 0.000 1.137 926 Y CA 0.019 58.115 58.100 -0.007 0.000 1.285 926 Y CB -1.866 36.589 38.460 -0.007 0.000 0.991 926 Y HN 0.444 8.675 8.280 0.124 0.123 0.556 927 E N 0.896 121.190 120.200 0.156 0.000 2.011 927 E HA -0.237 4.163 4.350 0.084 0.000 0.191 927 E C 2.373 179.009 176.600 0.061 0.000 0.980 927 E CA 2.629 59.079 56.400 0.084 0.000 0.814 927 E CB -0.117 29.614 29.700 0.052 0.000 0.775 927 E HN 0.105 8.297 8.360 0.134 0.249 0.454 928 N N 0.343 119.075 118.700 0.053 0.000 2.049 928 N HA -0.350 4.408 4.740 0.030 0.000 0.198 928 N C 2.509 178.040 175.510 0.036 0.000 1.030 928 N CA 3.338 56.411 53.050 0.038 0.000 0.870 928 N CB -0.067 38.442 38.487 0.036 0.000 1.045 928 N HN -0.604 7.808 8.380 0.053 0.000 0.434 929 V N -1.726 118.215 119.914 0.045 0.000 2.220 929 V HA -0.558 3.573 4.120 0.018 0.000 0.250 929 V C 1.568 177.669 176.094 0.012 0.000 1.056 929 V CA 4.596 66.910 62.300 0.025 0.000 1.016 929 V CB -0.237 31.599 31.823 0.021 0.000 0.639 929 V HN -0.402 7.828 8.190 0.067 0.000 0.446 930 T N -1.981 112.583 114.554 0.016 0.000 2.588 930 T HA -0.402 3.944 4.350 -0.006 0.000 0.261 930 T C 2.104 176.812 174.700 0.014 0.000 1.069 930 T CA 4.363 66.467 62.100 0.008 0.000 1.172 930 T CB -0.423 68.453 68.868 0.014 0.000 0.863 930 T HN -0.563 7.697 8.240 0.033 0.000 0.408 931 G N 1.782 110.595 108.800 0.022 0.000 2.703 931 G HA2 -0.428 3.544 3.960 0.020 0.000 0.222 931 G HA3 -0.428 3.546 3.960 0.023 0.000 0.222 931 G C 1.316 176.228 174.900 0.019 0.000 1.183 931 G CA 2.324 47.437 45.100 0.021 0.000 0.775 931 G HN 0.520 8.726 8.290 0.030 0.102 0.615 932 L N 0.156 121.391 121.223 0.019 0.000 2.012 932 L HA -0.280 4.073 4.340 0.021 0.000 0.210 932 L C 1.936 178.816 176.870 0.017 0.000 1.073 932 L CA 2.759 57.610 54.840 0.019 0.000 0.748 932 L CB -0.635 41.434 42.059 0.017 0.000 0.891 932 L HN 0.200 8.325 8.230 0.021 0.117 0.431 933 V N 1.437 121.358 119.914 0.011 0.000 2.220 933 V HA -0.616 3.509 4.120 0.008 0.000 0.246 933 V C 1.831 177.932 176.094 0.011 0.000 1.049 933 V CA 4.994 67.297 62.300 0.006 0.000 1.003 933 V CB -0.425 31.394 31.823 -0.007 0.000 0.634 933 V HN 0.156 8.172 8.190 0.009 0.179 0.444 934 K N -1.893 118.512 120.400 0.009 0.000 2.207 934 K HA -0.468 3.858 4.320 0.009 0.000 0.208 934 K C 2.315 178.926 176.600 0.018 0.000 1.046 934 K CA 3.474 59.768 56.287 0.012 0.000 0.929 934 K CB -0.647 31.860 32.500 0.012 0.000 0.720 934 K HN 0.620 8.748 8.250 0.008 0.126 0.463 935 A N -1.072 121.761 122.820 0.021 0.000 1.878 935 A HA -0.205 4.131 4.320 0.027 0.000 0.213 935 A C 1.627 179.231 177.584 0.033 0.000 1.192 935 A CA 2.776 54.830 52.037 0.028 0.000 0.619 935 A CB -0.390 18.628 19.000 0.030 0.000 0.837 935 A HN -0.332 7.686 8.150 0.020 0.144 0.446 936 V N -0.473 119.460 119.914 0.032 0.000 2.357 936 V HA -0.545 3.603 4.120 0.046 0.000 0.257 936 V C 1.916 178.034 176.094 0.040 0.000 1.082 936 V CA 4.778 67.101 62.300 0.038 0.000 1.078 936 V CB -0.486 31.355 31.823 0.030 0.000 0.663 936 V HN 0.455 8.474 8.190 0.027 0.188 0.455 937 I N -1.851 118.740 120.570 0.034 0.000 2.272 937 I HA -0.333 3.863 4.170 0.042 0.000 0.235 937 I C 2.957 179.091 176.117 0.028 0.000 1.071 937 I CA 3.249 64.570 61.300 0.035 0.000 1.374 937 I CB 0.217 38.236 38.000 0.032 0.000 1.121 937 I HN -0.250 7.969 8.210 0.028 0.008 0.420 938 E N 0.702 120.916 120.200 0.025 0.000 2.086 938 E HA -0.468 3.893 4.350 0.018 0.000 0.205 938 E C 2.254 178.868 176.600 0.023 0.000 1.027 938 E CA 3.824 60.237 56.400 0.021 0.000 0.830 938 E CB -0.089 29.623 29.700 0.021 0.000 0.751 938 E HN -0.529 7.845 8.360 0.023 0.000 0.456 939 M N -4.800 114.820 119.600 0.033 0.000 2.195 939 M HA -0.240 4.266 4.480 0.043 0.000 0.260 939 M C 0.881 177.197 176.300 0.027 0.000 1.066 939 M CA 3.096 58.422 55.300 0.043 0.000 1.089 939 M CB -0.320 32.321 32.600 0.067 0.000 1.377 939 M HN 0.413 8.586 8.290 0.036 0.138 0.411 940 S N -1.587 114.126 115.700 0.021 0.000 2.383 940 S HA -0.240 4.225 4.470 -0.007 0.000 0.227 940 S C 2.000 176.593 174.600 -0.012 0.000 1.026 940 S CA 2.439 60.640 58.200 0.002 0.000 0.981 940 S CB 0.146 63.354 63.200 0.012 0.000 0.818 940 S HN 0.199 8.365 8.310 0.028 0.161 0.472 941 S N 1.949 117.648 115.700 -0.002 0.000 2.345 941 S HA -0.175 4.289 4.470 -0.010 0.000 0.220 941 S C 0.879 175.472 174.600 -0.011 0.000 1.031 941 S CA 2.685 60.882 58.200 -0.005 0.000 0.996 941 S CB 0.119 63.320 63.200 0.002 0.000 0.882 941 S HN -0.209 7.996 8.310 0.008 0.110 0.445 942 K N -1.341 119.057 120.400 -0.004 0.000 2.505 942 K HA 0.054 4.370 4.320 -0.006 0.000 0.192 942 K C 1.572 178.161 176.600 -0.019 0.000 1.025 942 K CA 1.281 57.566 56.287 -0.003 0.000 1.086 942 K CB -0.314 32.193 32.500 0.011 0.000 0.840 942 K HN -0.260 7.993 8.250 0.005 0.000 0.514 943 I N 2.114 122.658 120.570 -0.042 0.000 2.188 943 I HA -0.352 3.749 4.170 -0.115 0.000 0.237 943 I C 1.315 177.349 176.117 -0.139 0.000 1.073 943 I CA 3.048 64.281 61.300 -0.112 0.000 1.359 943 I CB -0.227 37.699 38.000 -0.123 0.000 1.083 943 I HN -0.827 7.209 8.210 -0.032 0.154 0.412 944 Q N -1.318 118.423 119.800 -0.097 0.000 2.103 944 Q HA -0.367 3.916 4.340 -0.096 0.000 0.213 944 Q C 0.568 176.527 176.000 -0.068 0.000 1.008 944 Q CA 5.318 61.073 55.803 -0.079 0.000 0.879 944 Q CB -1.632 27.078 28.738 -0.047 0.000 0.946 944 Q HN -0.540 7.686 8.270 -0.075 0.000 0.413 945 P HA -0.121 4.284 4.420 -0.025 0.000 0.214 945 P C -0.804 176.480 177.300 -0.027 0.000 1.162 945 P CA 0.503 63.586 63.100 -0.029 0.000 0.871 945 P CB -0.219 31.472 31.700 -0.015 0.000 0.783 946 A N 1.555 124.359 122.820 -0.027 0.000 2.600 946 A HA -0.236 4.098 4.320 0.023 0.000 0.253 946 A C -1.828 175.759 177.584 0.005 0.000 0.997 946 A CA -0.314 51.724 52.037 0.001 0.000 0.820 946 A CB -0.854 18.152 19.000 0.010 0.000 0.888 946 A HN -0.156 7.860 8.150 -0.029 0.116 0.508 947 P HA 0.346 4.789 4.420 0.038 0.000 0.277 947 P C -1.215 176.166 177.300 0.134 0.000 1.276 947 P CA -2.033 61.103 63.100 0.060 0.000 0.788 947 P CB -0.640 31.088 31.700 0.047 0.000 1.114 948 P HA -0.085 4.522 4.420 0.312 0.000 0.236 948 P C 0.532 177.906 177.300 0.124 0.000 1.177 948 P CA 1.935 65.145 63.100 0.182 0.000 0.773 948 P CB -0.182 31.592 31.700 0.123 0.000 0.878 949 E N -2.265 117.989 120.200 0.089 0.000 2.276 949 E HA -0.193 4.183 4.350 0.043 0.000 0.193 949 E C 0.102 176.739 176.600 0.061 0.000 0.983 949 E CA 2.108 58.542 56.400 0.057 0.000 0.861 949 E CB -1.063 28.660 29.700 0.039 0.000 0.817 949 E HN 0.207 8.569 8.360 0.083 0.048 0.485 950 E N -1.933 118.322 120.200 0.090 0.000 2.460 950 E HA -0.080 4.307 4.350 0.062 0.000 0.200 950 E C 0.836 177.526 176.600 0.149 0.000 1.011 950 E CA 0.976 57.430 56.400 0.090 0.000 0.912 950 E CB 0.205 29.949 29.700 0.074 0.000 0.953 950 E HN -0.458 7.859 8.360 0.105 0.106 0.494 951 Y N 0.277 120.588 120.300 0.019 0.000 2.301 951 Y HA -0.088 4.476 4.550 0.023 0.000 0.295 951 Y C 0.584 176.499 175.900 0.025 0.000 1.119 951 Y CA 1.573 59.688 58.100 0.024 0.000 1.162 951 Y CB 0.509 38.987 38.460 0.030 0.000 1.046 951 Y HN 0.014 8.411 8.280 0.255 0.036 0.538 952 V N 0.632 120.464 119.914 -0.137 0.000 2.277 952 V HA -0.404 3.468 4.120 -0.414 0.000 0.253 952 V C -0.688 175.300 176.094 -0.176 0.000 1.067 952 V CA 5.724 67.885 62.300 -0.232 0.000 1.047 952 V CB -1.808 29.961 31.823 -0.090 0.000 0.649 952 V HN -0.724 7.483 8.190 0.028 0.000 0.447 953 P HA -0.130 4.261 4.420 -0.048 0.000 0.216 953 P C 0.825 178.109 177.300 -0.026 0.000 1.156 953 P CA 2.530 65.607 63.100 -0.039 0.000 0.855 953 P CB -0.265 31.432 31.700 -0.006 0.000 0.786 954 M N -0.336 119.274 119.600 0.017 0.000 2.405 954 M HA -0.554 3.962 4.480 0.059 0.000 0.256 954 M C 2.043 178.364 176.300 0.036 0.000 1.067 954 M CA 3.932 59.272 55.300 0.067 0.000 1.073 954 M CB -0.284 32.432 32.600 0.193 0.000 1.273 954 M HN -0.867 7.398 8.290 0.041 0.049 0.443 955 V N -1.803 118.097 119.914 -0.022 0.000 2.343 955 V HA -0.620 3.521 4.120 0.036 0.000 0.247 955 V C 1.528 177.597 176.094 -0.042 0.000 1.051 955 V CA 4.283 66.563 62.300 -0.034 0.000 1.036 955 V CB -0.253 31.489 31.823 -0.136 0.000 0.654 955 V HN -0.232 7.888 8.190 -0.116 0.000 0.451 956 K N -0.116 120.241 120.400 -0.070 0.000 2.113 956 K HA -0.468 3.824 4.320 -0.046 0.000 0.208 956 K C 2.400 178.989 176.600 -0.019 0.000 1.047 956 K CA 3.812 60.071 56.287 -0.046 0.000 0.928 956 K CB -0.345 32.124 32.500 -0.051 0.000 0.716 956 K HN -0.725 7.392 8.250 -0.109 0.068 0.446 957 E N -0.326 119.869 120.200 -0.008 0.000 2.031 957 E HA -0.314 4.037 4.350 0.002 0.000 0.193 957 E C 2.242 178.847 176.600 0.008 0.000 0.994 957 E CA 3.595 59.998 56.400 0.004 0.000 0.800 957 E CB -0.095 29.613 29.700 0.014 0.000 0.752 957 E HN 0.326 8.467 8.360 -0.009 0.214 0.447 958 V N -0.263 119.659 119.914 0.014 0.000 2.324 958 V HA -0.585 3.546 4.120 0.020 0.000 0.250 958 V C 2.164 178.265 176.094 0.011 0.000 1.060 958 V CA 4.558 66.868 62.300 0.018 0.000 1.042 958 V CB -0.531 31.309 31.823 0.028 0.000 0.650 958 V HN -0.559 7.641 8.190 0.018 0.000 0.450 959 G N -1.558 107.244 108.800 0.004 0.000 2.403 959 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 959 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 959 G C 0.954 175.855 174.900 0.001 0.000 1.154 959 G CA 1.901 47.001 45.100 0.000 0.000 0.784 959 G HN 0.053 8.260 8.290 -0.001 0.082 0.538 960 L N 1.908 123.131 121.223 0.000 0.000 2.046 960 L HA -0.221 4.119 4.340 0.000 0.000 0.208 960 L C 1.435 178.308 176.870 0.005 0.000 1.077 960 L CA 2.154 56.995 54.840 0.001 0.000 0.747 960 L CB -0.824 41.235 42.059 0.000 0.000 0.896 960 L HN -0.082 7.943 8.230 -0.001 0.205 0.432 961 A N -0.671 122.153 122.820 0.008 0.000 1.908 961 A HA -0.314 4.012 4.320 0.011 0.000 0.218 961 A C 2.107 179.697 177.584 0.011 0.000 1.181 961 A CA 3.110 55.154 52.037 0.011 0.000 0.627 961 A CB -0.938 18.070 19.000 0.014 0.000 0.818 961 A HN 0.554 8.606 8.150 0.008 0.103 0.445 962 L N -1.146 120.083 121.223 0.010 0.000 1.990 962 L HA -0.388 3.960 4.340 0.012 0.000 0.213 962 L C 2.240 179.115 176.870 0.009 0.000 1.072 962 L CA 2.955 57.801 54.840 0.010 0.000 0.755 962 L CB -1.711 40.353 42.059 0.008 0.000 0.889 962 L HN -0.543 7.608 8.230 0.009 0.084 0.432 963 R N -1.805 118.699 120.500 0.007 0.000 2.136 963 R HA -0.480 3.863 4.340 0.005 0.000 0.242 963 R C 2.419 178.723 176.300 0.007 0.000 1.131 963 R CA 3.791 59.894 56.100 0.006 0.000 0.937 963 R CB -0.380 29.922 30.300 0.003 0.000 0.863 963 R HN -0.498 7.775 8.270 0.005 0.000 0.435 964 T N 2.180 116.738 114.554 0.007 0.000 2.788 964 T HA -0.372 3.981 4.350 0.005 0.000 0.268 964 T C 1.976 176.682 174.700 0.010 0.000 1.044 964 T CA 4.763 66.868 62.100 0.007 0.000 1.139 964 T CB -0.176 68.696 68.868 0.007 0.000 0.867 964 T HN -0.672 7.572 8.240 0.007 0.000 0.454 965 L N 2.613 123.844 121.223 0.013 0.000 2.013 965 L HA -0.412 3.941 4.340 0.021 0.000 0.212 965 L C 1.320 178.200 176.870 0.017 0.000 1.073 965 L CA 3.729 58.580 54.840 0.018 0.000 0.753 965 L CB -0.537 41.534 42.059 0.020 0.000 0.890 965 L HN 0.456 8.491 8.230 0.013 0.202 0.432 966 L N -1.451 119.780 121.223 0.014 0.000 1.978 966 L HA -0.344 4.222 4.340 0.015 -0.217 0.218 966 L C 2.539 179.416 176.870 0.012 0.000 1.075 966 L CA 3.642 58.490 54.840 0.013 0.000 0.767 966 L CB -1.165 40.900 42.059 0.010 0.000 0.890 966 L HN 0.477 8.611 8.230 0.012 0.103 0.434 967 A N -2.837 119.989 122.820 0.009 0.000 1.908 967 A HA -0.397 3.927 4.320 0.006 0.000 0.218 967 A C 2.398 179.985 177.584 0.005 0.000 1.181 967 A CA 3.288 55.328 52.037 0.006 0.000 0.627 967 A CB -0.964 18.038 19.000 0.003 0.000 0.818 967 A HN -0.517 7.638 8.150 0.008 0.000 0.445 968 T N 0.632 115.190 114.554 0.007 0.000 2.720 968 T HA -0.397 3.952 4.350 -0.003 0.000 0.268 968 T C 2.007 176.712 174.700 0.008 0.000 1.037 968 T CA 4.845 66.948 62.100 0.005 0.000 1.144 968 T CB -0.177 68.697 68.868 0.011 0.000 0.864 968 T HN 0.021 8.082 8.240 0.009 0.185 0.444 969 V N 1.408 121.333 119.914 0.017 0.000 2.287 969 V HA -0.518 3.620 4.120 0.031 0.000 0.248 969 V C 1.548 177.652 176.094 0.016 0.000 1.053 969 V CA 4.133 66.447 62.300 0.023 0.000 1.027 969 V CB -1.137 30.702 31.823 0.027 0.000 0.646 969 V HN 0.465 8.467 8.190 0.018 0.199 0.447 970 D N -1.353 119.055 120.400 0.013 0.000 2.149 970 D HA -0.370 4.279 4.640 0.016 0.000 0.194 970 D C 1.265 177.568 176.300 0.004 0.000 1.001 970 D CA 3.655 57.661 54.000 0.011 0.000 0.849 970 D CB 0.079 40.883 40.800 0.007 0.000 0.939 970 D HN -0.372 7.930 8.370 0.012 0.075 0.449 971 E N -3.669 116.529 120.200 -0.003 0.000 2.274 971 E HA -0.128 4.214 4.350 -0.013 0.000 0.194 971 E C 1.641 178.229 176.600 -0.020 0.000 0.996 971 E CA 2.008 58.400 56.400 -0.014 0.000 0.840 971 E CB 0.227 29.914 29.700 -0.021 0.000 0.772 971 E HN -0.600 7.658 8.360 -0.002 0.101 0.491 972 S N 0.613 116.306 115.700 -0.011 0.000 2.425 972 S HA -0.119 4.329 4.470 -0.037 0.000 0.225 972 S C 1.710 176.312 174.600 0.003 0.000 1.024 972 S CA 1.934 60.127 58.200 -0.011 0.000 0.951 972 S CB -0.231 62.977 63.200 0.013 0.000 0.796 972 S HN -0.095 8.029 8.310 -0.001 0.186 0.498 973 L N 1.637 122.868 121.223 0.013 0.000 2.030 973 L HA -0.220 4.136 4.340 0.027 0.000 0.222 973 L C -0.356 176.526 176.870 0.019 0.000 1.082 973 L CA 5.780 60.635 54.840 0.025 0.000 0.785 973 L CB -2.384 39.696 42.059 0.036 0.000 0.895 973 L HN 0.668 8.701 8.230 0.014 0.205 0.439 974 P HA -0.064 4.366 4.420 0.016 0.000 0.220 974 P C 0.423 177.716 177.300 -0.012 0.000 1.152 974 P CA 1.455 64.557 63.100 0.004 0.000 0.812 974 P CB -0.223 31.475 31.700 -0.004 0.000 0.792 975 V N -2.652 117.248 119.914 -0.023 0.000 2.527 975 V HA -0.355 3.735 4.120 -0.050 0.000 0.255 975 V C 0.345 176.426 176.094 -0.023 0.000 1.081 975 V CA 2.709 64.985 62.300 -0.040 0.000 1.092 975 V CB -0.236 31.548 31.823 -0.065 0.000 0.673 975 V HN -0.823 7.261 8.190 -0.022 0.093 0.470 976 L N -4.104 117.113 121.223 -0.010 0.000 2.334 976 L HA 0.390 4.728 4.340 -0.003 0.000 0.270 976 L C -2.613 174.245 176.870 -0.020 0.000 1.018 976 L CA -4.110 50.724 54.840 -0.010 0.000 0.811 976 L CB -0.812 41.242 42.059 -0.008 0.000 1.271 976 L HN -0.661 7.427 8.230 -0.007 0.138 0.443 977 P HA 0.061 4.479 4.420 -0.003 0.000 0.275 977 P C -0.726 176.536 177.300 -0.063 0.000 1.228 977 P CA -0.897 62.189 63.100 -0.023 0.000 0.786 977 P CB 0.692 32.382 31.700 -0.015 0.000 0.927 978 A N 2.660 125.482 122.820 0.005 0.000 2.537 978 A HA -0.163 4.163 4.320 0.010 0.000 0.260 978 A C -0.223 177.305 177.584 -0.092 0.000 1.082 978 A CA 1.407 53.492 52.037 0.079 0.000 0.765 978 A CB -0.803 18.361 19.000 0.274 0.000 1.019 978 A HN 0.278 8.453 8.150 0.041 0.000 0.507 979 S N 1.950 117.180 115.700 -0.783 0.000 3.505 979 S HA -0.088 4.353 4.470 -0.049 0.000 0.095 979 S C 0.070 174.363 174.600 -0.511 0.000 0.745 979 S CA 1.165 59.118 58.200 -0.412 0.000 1.451 979 S CB 0.085 63.208 63.200 -0.128 0.000 0.818 979 S HN 0.296 7.408 8.310 -1.996 0.000 0.657 980 T N 3.510 117.688 114.554 -0.625 0.000 3.308 980 T HA 0.481 4.718 4.350 -0.188 0.000 0.270 980 T C -0.154 174.400 174.700 -0.243 0.000 0.992 980 T CA -2.111 59.808 62.100 -0.302 0.000 0.931 980 T CB -0.107 68.665 68.868 -0.159 0.000 1.142 980 T HN -0.464 7.363 8.240 -0.689 0.000 0.525 981 H N 2.436 121.511 119.070 0.008 0.000 2.275 981 H HA -0.029 4.532 4.556 0.008 0.000 0.315 981 H C 1.626 176.957 175.328 0.005 0.000 1.058 981 H CA 2.304 58.356 56.048 0.007 0.000 1.387 981 H CB -1.009 28.756 29.762 0.005 0.000 1.435 981 H HN -0.155 7.412 8.280 -1.083 0.063 0.530 982 R N 0.578 121.230 120.500 0.254 0.000 2.179 982 R HA -0.440 3.953 4.340 0.089 0.000 0.238 982 R C 1.970 178.313 176.300 0.072 0.000 1.119 982 R CA 3.628 59.800 56.100 0.120 0.000 0.915 982 R CB -0.745 29.618 30.300 0.106 0.000 0.870 982 R HN 0.288 8.819 8.270 0.434 0.000 0.432 983 E N -1.429 118.806 120.200 0.058 0.000 2.086 983 E HA -0.368 3.996 4.350 0.023 0.000 0.205 983 E C 2.726 179.338 176.600 0.019 0.000 1.027 983 E CA 3.014 59.430 56.400 0.026 0.000 0.830 983 E CB -0.558 29.146 29.700 0.008 0.000 0.751 983 E HN 0.231 8.636 8.360 0.074 0.000 0.456 984 I N -0.501 120.081 120.570 0.019 0.000 2.118 984 I HA -0.579 3.597 4.170 0.009 0.000 0.241 984 I C 1.902 178.035 176.117 0.026 0.000 1.070 984 I CA 4.092 65.403 61.300 0.018 0.000 1.327 984 I CB -0.111 37.899 38.000 0.018 0.000 1.034 984 I HN -0.788 7.379 8.210 0.017 0.053 0.405 985 E N -0.265 119.958 120.200 0.038 0.000 2.058 985 E HA -0.378 3.989 4.350 0.029 0.000 0.194 985 E C 2.875 179.488 176.600 0.022 0.000 0.997 985 E CA 3.270 59.690 56.400 0.032 0.000 0.801 985 E CB -0.226 29.497 29.700 0.038 0.000 0.746 985 E HN 0.088 8.303 8.360 0.054 0.178 0.450 986 M N -1.865 117.748 119.600 0.022 0.000 2.296 986 M HA -0.288 4.200 4.480 0.013 0.000 0.265 986 M C 2.373 178.679 176.300 0.010 0.000 1.064 986 M CA 3.264 58.573 55.300 0.015 0.000 1.109 986 M CB 0.006 32.615 32.600 0.015 0.000 1.396 986 M HN 0.537 8.658 8.290 0.028 0.186 0.430 987 A N -0.286 122.539 122.820 0.009 0.000 1.897 987 A HA -0.308 4.012 4.320 0.001 0.000 0.215 987 A C 1.832 179.419 177.584 0.005 0.000 1.181 987 A CA 3.070 55.109 52.037 0.004 0.000 0.620 987 A CB -1.076 17.925 19.000 0.001 0.000 0.821 987 A HN 0.548 8.468 8.150 0.013 0.238 0.443 988 Q N -1.222 118.584 119.800 0.010 0.000 2.045 988 Q HA -0.454 3.892 4.340 0.010 0.000 0.206 988 Q C 2.425 178.429 176.000 0.008 0.000 0.991 988 Q CA 3.544 59.353 55.803 0.010 0.000 0.851 988 Q CB -0.390 28.356 28.738 0.014 0.000 0.911 988 Q HN 0.010 8.204 8.270 0.013 0.083 0.418 989 K N -1.009 119.395 120.400 0.008 0.000 2.209 989 K HA -0.238 4.085 4.320 0.006 0.000 0.204 989 K C 2.407 179.009 176.600 0.004 0.000 1.048 989 K CA 2.519 58.810 56.287 0.006 0.000 0.940 989 K CB -0.214 32.289 32.500 0.006 0.000 0.729 989 K HN -0.718 7.537 8.250 0.009 0.000 0.451 990 L N -0.216 121.008 121.223 0.003 0.000 1.994 990 L HA -0.327 4.013 4.340 0.000 0.000 0.208 990 L C 1.357 178.227 176.870 -0.000 0.000 1.071 990 L CA 3.185 58.025 54.840 0.000 0.000 0.745 990 L CB -0.136 41.922 42.059 -0.002 0.000 0.892 990 L HN -0.596 7.491 8.230 0.004 0.145 0.431 991 L N -1.203 120.020 121.223 0.000 0.000 1.970 991 L HA -0.382 3.958 4.340 -0.001 0.000 0.212 991 L C 2.008 178.880 176.870 0.003 0.000 1.071 991 L CA 2.530 57.371 54.840 0.001 0.000 0.751 991 L CB -0.915 41.145 42.059 0.002 0.000 0.889 991 L HN 0.101 8.332 8.230 0.001 0.000 0.432 992 N N -1.594 117.108 118.700 0.004 0.000 2.060 992 N HA -0.472 4.271 4.740 0.005 0.000 0.195 992 N C 2.350 177.862 175.510 0.003 0.000 1.028 992 N CA 3.327 56.380 53.050 0.004 0.000 0.861 992 N CB -0.472 38.017 38.487 0.004 0.000 1.029 992 N HN -0.126 8.257 8.380 0.005 0.000 0.428 993 S N 0.597 116.299 115.700 0.002 0.000 2.427 993 S HA -0.465 4.005 4.470 0.001 0.000 0.231 993 S C 1.902 176.502 174.600 0.001 0.000 1.045 993 S CA 4.096 62.297 58.200 0.001 0.000 1.154 993 S CB -0.224 62.976 63.200 -0.000 0.000 1.093 993 S HN 0.084 8.292 8.310 0.002 0.104 0.422 994 D N 1.217 121.618 120.400 0.001 0.000 2.149 994 D HA -0.293 4.347 4.640 0.001 0.000 0.194 994 D C 2.685 178.988 176.300 0.006 0.000 1.001 994 D CA 3.188 57.189 54.000 0.003 0.000 0.849 994 D CB -0.252 40.551 40.800 0.004 0.000 0.939 994 D HN -0.665 7.705 8.370 0.001 0.000 0.449 995 L N -0.453 120.773 121.223 0.006 0.000 1.956 995 L HA -0.511 3.836 4.340 0.012 0.000 0.216 995 L C 2.000 178.874 176.870 0.005 0.000 1.073 995 L CA 3.676 58.520 54.840 0.008 0.000 0.762 995 L CB -0.959 41.104 42.059 0.006 0.000 0.889 995 L HN 0.062 8.217 8.230 0.005 0.078 0.433 996 A N -0.927 121.895 122.820 0.003 0.000 1.896 996 A HA -0.508 3.812 4.320 0.001 0.000 0.220 996 A C 1.901 179.487 177.584 0.003 0.000 1.206 996 A CA 3.582 55.620 52.037 0.002 0.000 0.647 996 A CB -0.957 18.044 19.000 0.002 0.000 0.828 996 A HN 0.884 8.922 8.150 0.003 0.114 0.455 997 E N -1.721 118.480 120.200 0.001 0.000 2.204 997 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 997 E C 2.326 178.928 176.600 0.002 0.000 0.989 997 E CA 2.541 58.939 56.400 -0.003 0.000 0.824 997 E CB -0.013 29.682 29.700 -0.009 0.000 0.756 997 E HN -0.277 8.084 8.360 0.001 0.000 0.477 998 L N -0.127 121.102 121.223 0.010 0.000 2.095 998 L HA -0.283 4.073 4.340 0.028 0.000 0.204 998 L C 1.375 178.261 176.870 0.026 0.000 1.080 998 L CA 3.340 58.194 54.840 0.024 0.000 0.759 998 L CB 0.039 42.115 42.059 0.029 0.000 0.914 998 L HN 0.247 8.219 8.230 0.008 0.263 0.439 999 I N -1.096 119.479 120.570 0.008 0.000 2.163 999 I HA -0.575 3.577 4.170 -0.029 0.000 0.243 999 I C 1.968 178.084 176.117 -0.002 0.000 1.085 999 I CA 3.586 64.879 61.300 -0.011 0.000 1.347 999 I CB -1.520 36.472 38.000 -0.014 0.000 1.044 999 I HN 0.800 8.817 8.210 0.006 0.196 0.408 1000 N N -0.133 118.574 118.700 0.013 0.000 2.043 1000 N HA -0.379 4.379 4.740 0.030 0.000 0.193 1000 N C 1.967 177.512 175.510 0.057 0.000 1.037 1000 N CA 3.291 56.359 53.050 0.030 0.000 0.851 1000 N CB -0.313 38.188 38.487 0.023 0.000 1.027 1000 N HN -0.133 8.252 8.380 0.009 0.000 0.422 1001 K N -0.274 120.154 120.400 0.047 0.000 2.107 1001 K HA -0.437 3.905 4.320 0.037 0.000 0.211 1001 K C 2.004 178.711 176.600 0.179 0.000 1.049 1001 K CA 3.521 59.851 56.287 0.072 0.000 0.927 1001 K CB -0.307 32.215 32.500 0.037 0.000 0.714 1001 K HN -0.396 7.870 8.250 0.026 0.000 0.452 1002 M N 0.359 120.041 119.600 0.137 0.000 2.064 1002 M HA -0.360 4.368 4.480 0.413 0.000 0.260 1002 M C 1.637 177.982 176.300 0.076 0.000 1.073 1002 M CA 3.745 59.100 55.300 0.091 0.000 1.124 1002 M CB -0.087 32.341 32.600 -0.288 0.000 1.326 1002 M HN -0.373 7.867 8.290 0.073 0.094 0.410 1003 K N -1.251 119.162 120.400 0.021 0.000 2.189 1003 K HA -0.346 3.974 4.320 0.001 0.000 0.207 1003 K C 2.548 179.237 176.600 0.147 0.000 1.046 1003 K CA 3.140 59.455 56.287 0.047 0.000 0.928 1003 K CB -0.159 32.363 32.500 0.037 0.000 0.720 1003 K HN -0.227 8.018 8.250 -0.008 0.000 0.458 1004 L N -2.442 118.926 121.223 0.241 0.000 2.071 1004 L HA -0.126 4.474 4.340 0.433 0.000 0.201 1004 L C 1.826 178.995 176.870 0.498 0.000 1.076 1004 L CA 2.622 57.726 54.840 0.440 0.000 0.755 1004 L CB -0.045 42.284 42.059 0.449 0.000 0.915 1004 L HN -0.255 7.974 8.230 0.210 0.127 0.445 1005 A N -0.536 122.563 122.820 0.466 0.000 1.971 1005 A HA -0.474 4.087 4.320 0.403 0.000 0.222 1005 A C 1.414 179.199 177.584 0.335 0.000 1.182 1005 A CA 3.087 55.387 52.037 0.437 0.000 0.649 1005 A CB -0.969 18.338 19.000 0.511 0.000 0.818 1005 A HN 0.343 8.640 8.150 0.437 0.115 0.458 1006 Q N -3.285 116.705 119.800 0.316 0.000 2.152 1006 Q HA -0.323 4.183 4.340 0.276 0.000 0.206 1006 Q C 2.416 178.480 176.000 0.107 0.000 0.985 1006 Q CA 2.945 58.871 55.803 0.206 0.000 0.863 1006 Q CB 0.074 28.874 28.738 0.104 0.000 0.904 1006 Q HN 0.173 8.506 8.270 0.303 0.118 0.422 1007 Q N -2.871 116.977 119.800 0.080 0.000 2.373 1007 Q HA -0.066 4.240 4.340 -0.057 0.000 0.210 1007 Q C 1.996 177.884 176.000 -0.187 0.000 0.913 1007 Q CA 1.364 57.124 55.803 -0.071 0.000 0.911 1007 Q CB 1.389 30.044 28.738 -0.139 0.000 1.040 1007 Q HN 0.128 8.350 8.270 0.157 0.142 0.521 1008 Y N -0.509 119.715 120.300 -0.127 0.000 2.627 1008 Y HA 0.024 4.406 4.550 -0.281 0.000 0.339 1008 Y C -0.086 175.703 175.900 -0.185 0.000 1.137 1008 Y CA 1.216 59.137 58.100 -0.299 0.000 1.361 1008 Y CB -0.890 37.117 38.460 -0.754 0.000 1.180 1008 Y HN 0.558 8.754 8.280 0.228 0.220 0.512 1009 V N -0.707 119.215 119.914 0.012 0.000 3.058 1009 V HA -0.142 3.992 4.120 0.023 0.000 0.233 1009 V C 0.004 176.093 176.094 -0.008 0.000 1.255 1009 V CA 0.544 62.857 62.300 0.021 0.000 1.267 1009 V CB 1.008 32.863 31.823 0.055 0.000 1.049 1009 V HN -0.519 7.558 8.190 -0.012 0.106 0.486 1010 M N -2.270 117.318 119.600 -0.021 0.000 2.446 1010 M HA -0.220 4.251 4.480 -0.015 0.000 0.263 1010 M C 1.323 177.597 176.300 -0.043 0.000 1.066 1010 M CA 2.420 57.703 55.300 -0.029 0.000 1.087 1010 M CB -0.623 31.956 32.600 -0.035 0.000 1.406 1010 M HN -0.035 8.242 8.290 -0.022 0.000 0.459 1011 T N 0.221 114.737 114.554 -0.063 0.000 2.612 1011 T HA -0.195 4.116 4.350 -0.064 0.000 0.251 1011 T C 0.821 175.501 174.700 -0.034 0.000 1.090 1011 T CA 1.781 63.842 62.100 -0.065 0.000 1.198 1011 T CB 0.271 69.078 68.868 -0.102 0.000 0.878 1011 T HN 0.235 8.385 8.240 -0.076 0.044 0.401 1012 S N -3.399 112.288 115.700 -0.022 0.000 1.408 1012 S HA -0.097 4.370 4.470 -0.006 0.000 0.144 1012 S C 0.056 174.661 174.600 0.008 0.000 0.577 1012 S CA 0.516 58.713 58.200 -0.006 0.000 1.608 1012 S CB 0.466 63.663 63.200 -0.005 0.000 0.879 1012 S HN -0.096 8.199 8.310 -0.025 0.000 0.302 1013 L N 0.779 122.010 121.223 0.014 0.000 2.821 1013 L HA 0.316 4.684 4.340 0.047 0.000 0.239 1013 L C -0.393 176.510 176.870 0.055 0.000 1.391 1013 L CA -0.061 54.804 54.840 0.043 0.000 1.231 1013 L CB -2.158 39.939 42.059 0.062 0.000 1.598 1013 L HN -0.005 8.226 8.230 0.002 0.000 0.428 1014 Q N 2.941 122.766 119.800 0.041 0.000 1.961 1014 Q HA -0.199 4.355 4.340 0.068 -0.174 0.197 1014 Q C 1.755 177.794 176.000 0.065 0.000 0.977 1014 Q CA 3.036 58.868 55.803 0.050 0.000 0.830 1014 Q CB 0.879 29.627 28.738 0.016 0.000 0.896 1014 Q HN 0.170 8.365 8.270 0.026 0.090 0.437 1015 Q N -2.013 117.806 119.800 0.032 0.000 2.290 1015 Q HA -0.423 3.919 4.340 0.003 0.000 0.211 1015 Q C 2.275 178.300 176.000 0.042 0.000 0.991 1015 Q CA 2.960 58.775 55.803 0.021 0.000 0.893 1015 Q CB -1.239 27.504 28.738 0.009 0.000 0.913 1015 Q HN 0.583 8.865 8.270 0.021 0.000 0.428 1016 E N 0.723 120.971 120.200 0.080 0.000 2.006 1016 E HA -0.309 4.073 4.350 0.054 0.000 0.192 1016 E C 2.126 178.805 176.600 0.131 0.000 0.993 1016 E CA 2.599 59.061 56.400 0.103 0.000 0.808 1016 E CB -0.460 29.327 29.700 0.144 0.000 0.764 1016 E HN -0.327 8.055 8.360 0.084 0.029 0.449 1017 Y N -0.940 119.343 120.300 -0.029 0.000 2.224 1017 Y HA -0.334 4.171 4.550 -0.074 0.000 0.289 1017 Y C 2.349 178.228 175.900 -0.035 0.000 1.146 1017 Y CA 2.877 60.948 58.100 -0.049 0.000 1.182 1017 Y CB 0.030 38.467 38.460 -0.039 0.000 0.983 1017 Y HN -0.795 7.722 8.280 0.395 0.000 0.524 1018 K N -1.351 119.121 120.400 0.119 0.000 2.063 1018 K HA -0.465 3.855 4.320 -0.001 0.000 0.208 1018 K C 2.251 178.842 176.600 -0.014 0.000 1.048 1018 K CA 3.868 60.161 56.287 0.010 0.000 0.928 1018 K CB -0.272 32.203 32.500 -0.042 0.000 0.713 1018 K HN 0.680 8.892 8.250 0.141 0.122 0.442 1019 K N -0.833 119.561 120.400 -0.010 0.000 2.032 1019 K HA -0.360 3.940 4.320 -0.033 0.000 0.209 1019 K C 2.630 179.203 176.600 -0.045 0.000 1.048 1019 K CA 3.195 59.464 56.287 -0.030 0.000 0.927 1019 K CB -0.349 32.134 32.500 -0.027 0.000 0.712 1019 K HN -0.477 7.592 8.250 0.011 0.187 0.441 1020 Q N -1.304 118.455 119.800 -0.069 0.000 2.082 1020 Q HA -0.417 3.866 4.340 -0.095 0.000 0.211 1020 Q C 2.524 178.488 176.000 -0.059 0.000 1.002 1020 Q CA 2.773 58.516 55.803 -0.101 0.000 0.868 1020 Q CB -0.556 28.058 28.738 -0.207 0.000 0.931 1020 Q HN -0.706 7.451 8.270 -0.070 0.071 0.414 1021 M N -1.606 117.975 119.600 -0.030 0.000 2.082 1021 M HA -0.407 4.081 4.480 0.014 0.000 0.258 1021 M C 1.949 178.256 176.300 0.011 0.000 1.069 1021 M CA 2.422 57.729 55.300 0.012 0.000 1.102 1021 M CB -0.791 31.840 32.600 0.052 0.000 1.336 1021 M HN -0.639 7.635 8.290 -0.027 0.000 0.404 1022 L N -0.923 120.297 121.223 -0.004 0.000 2.013 1022 L HA -0.313 4.036 4.340 0.015 0.000 0.212 1022 L C 2.110 178.984 176.870 0.006 0.000 1.073 1022 L CA 3.464 58.303 54.840 -0.002 0.000 0.753 1022 L CB -1.540 40.503 42.059 -0.027 0.000 0.890 1022 L HN -0.386 7.753 8.230 -0.017 0.081 0.432 1023 T N -0.142 114.401 114.554 -0.017 0.000 2.597 1023 T HA -0.573 3.760 4.350 -0.028 0.000 0.267 1023 T C 1.675 176.403 174.700 0.047 0.000 1.053 1023 T CA 4.824 66.920 62.100 -0.007 0.000 1.165 1023 T CB -0.570 68.279 68.868 -0.032 0.000 0.863 1023 T HN -0.370 7.771 8.240 -0.034 0.079 0.427 1024 A N 1.169 124.005 122.820 0.027 0.000 1.908 1024 A HA -0.327 4.012 4.320 0.031 0.000 0.218 1024 A C 1.808 179.425 177.584 0.055 0.000 1.181 1024 A CA 2.833 54.891 52.037 0.034 0.000 0.627 1024 A CB -0.960 18.051 19.000 0.019 0.000 0.818 1024 A HN -0.599 7.555 8.150 0.007 0.000 0.445 1025 A N -2.652 120.205 122.820 0.062 0.000 1.997 1025 A HA -0.451 3.900 4.320 0.051 0.000 0.221 1025 A C 1.409 179.053 177.584 0.100 0.000 1.172 1025 A CA 3.287 55.366 52.037 0.070 0.000 0.645 1025 A CB -0.894 18.146 19.000 0.066 0.000 0.813 1025 A HN 0.171 8.273 8.150 0.050 0.078 0.454 1026 H N -0.095 118.971 119.070 -0.007 0.000 2.276 1026 H HA -0.273 4.278 4.556 -0.008 0.000 0.301 1026 H C 2.094 177.416 175.328 -0.010 0.000 1.073 1026 H CA 3.092 59.135 56.048 -0.009 0.000 1.311 1026 H CB -0.103 29.652 29.762 -0.012 0.000 1.379 1026 H HN -0.378 7.882 8.280 0.194 0.137 0.494 1027 A N -1.071 121.788 122.820 0.066 0.000 1.972 1027 A HA -0.316 3.983 4.320 -0.036 0.000 0.219 1027 A C 1.919 179.492 177.584 -0.019 0.000 1.169 1027 A CA 3.032 55.069 52.037 -0.000 0.000 0.635 1027 A CB -0.653 18.359 19.000 0.020 0.000 0.810 1027 A HN -0.603 7.619 8.150 0.120 0.000 0.446 1028 L N -0.558 120.666 121.223 0.001 0.000 1.943 1028 L HA -0.503 3.835 4.340 -0.004 0.000 0.215 1028 L C 1.960 178.816 176.870 -0.024 0.000 1.074 1028 L CA 3.155 57.993 54.840 -0.003 0.000 0.759 1028 L CB -0.472 41.596 42.059 0.014 0.000 0.888 1028 L HN 0.800 8.834 8.230 0.025 0.211 0.433 1029 A N -1.871 120.930 122.820 -0.032 0.000 1.954 1029 A HA -0.458 3.842 4.320 -0.033 0.000 0.222 1029 A C 2.318 179.860 177.584 -0.070 0.000 1.199 1029 A CA 3.079 55.086 52.037 -0.051 0.000 0.657 1029 A CB -0.759 18.200 19.000 -0.068 0.000 0.823 1029 A HN -0.019 8.121 8.150 -0.017 0.000 0.463 1030 V N -1.438 118.422 119.914 -0.090 0.000 2.270 1030 V HA -0.545 3.520 4.120 -0.091 0.000 0.245 1030 V C 1.726 177.786 176.094 -0.057 0.000 1.043 1030 V CA 4.849 67.097 62.300 -0.086 0.000 1.014 1030 V CB -0.282 31.480 31.823 -0.101 0.000 0.645 1030 V HN -0.663 7.385 8.190 -0.104 0.080 0.447 1031 D N 0.267 120.642 120.400 -0.042 0.000 2.126 1031 D HA -0.432 4.192 4.640 -0.027 0.000 0.190 1031 D C 2.601 178.884 176.300 -0.028 0.000 1.001 1031 D CA 3.623 57.606 54.000 -0.028 0.000 0.841 1031 D CB -0.674 40.116 40.800 -0.017 0.000 0.949 1031 D HN 0.610 8.764 8.370 -0.041 0.192 0.446 1032 A N -1.873 120.930 122.820 -0.029 0.000 1.972 1032 A HA -0.303 4.006 4.320 -0.019 0.000 0.219 1032 A C 1.682 179.239 177.584 -0.045 0.000 1.169 1032 A CA 3.205 55.225 52.037 -0.028 0.000 0.635 1032 A CB -0.576 18.410 19.000 -0.022 0.000 0.810 1032 A HN 0.389 8.417 8.150 -0.028 0.105 0.446 1033 K N -2.403 117.964 120.400 -0.056 0.000 1.984 1033 K HA -0.365 3.904 4.320 -0.085 0.000 0.209 1033 K C 2.254 178.815 176.600 -0.066 0.000 1.046 1033 K CA 3.034 59.278 56.287 -0.071 0.000 0.934 1033 K CB -0.497 31.959 32.500 -0.074 0.000 0.717 1033 K HN -0.741 7.346 8.250 -0.054 0.130 0.438 1034 N N 0.004 118.673 118.700 -0.052 0.000 2.322 1034 N HA -0.269 4.444 4.740 -0.046 0.000 0.189 1034 N C 2.591 178.078 175.510 -0.038 0.000 1.012 1034 N CA 2.757 55.782 53.050 -0.043 0.000 0.880 1034 N CB -0.426 38.041 38.487 -0.033 0.000 0.967 1034 N HN 0.507 8.740 8.380 -0.050 0.118 0.439 1035 L N -0.238 120.963 121.223 -0.037 0.000 1.948 1035 L HA -0.260 4.070 4.340 -0.016 0.000 0.212 1035 L C 1.649 178.498 176.870 -0.034 0.000 1.074 1035 L CA 3.262 58.087 54.840 -0.025 0.000 0.753 1035 L CB -0.698 41.352 42.059 -0.015 0.000 0.888 1035 L HN -0.421 7.624 8.230 -0.039 0.162 0.432 1036 L N -0.955 120.229 121.223 -0.066 0.000 2.056 1036 L HA -0.419 3.889 4.340 -0.053 0.000 0.207 1036 L C 1.535 178.340 176.870 -0.108 0.000 1.078 1036 L CA 3.804 58.576 54.840 -0.112 0.000 0.749 1036 L CB -0.118 41.784 42.059 -0.263 0.000 0.901 1036 L HN -0.571 7.614 8.230 -0.075 0.000 0.433 1037 D N -0.579 119.762 120.400 -0.100 0.000 2.192 1037 D HA -0.394 4.189 4.640 -0.095 0.000 0.189 1037 D C 2.399 178.665 176.300 -0.057 0.000 1.007 1037 D CA 3.455 57.407 54.000 -0.080 0.000 0.859 1037 D CB -0.317 40.444 40.800 -0.064 0.000 0.936 1037 D HN 0.709 8.900 8.370 -0.098 0.120 0.447 1038 V N -1.024 118.863 119.914 -0.045 0.000 2.295 1038 V HA -0.409 3.691 4.120 -0.034 0.000 0.246 1038 V C 1.810 177.885 176.094 -0.032 0.000 1.049 1038 V CA 3.553 65.832 62.300 -0.035 0.000 1.024 1038 V CB -0.057 31.749 31.823 -0.028 0.000 0.648 1038 V HN -0.757 7.418 8.190 -0.044 -0.011 0.447 1039 I N 0.749 121.305 120.570 -0.023 0.000 2.151 1039 I HA -0.635 3.531 4.170 -0.008 0.000 0.243 1039 I C 1.692 177.813 176.117 0.008 0.000 1.080 1039 I CA 4.503 65.805 61.300 0.004 0.000 1.339 1039 I CB -0.282 37.751 38.000 0.054 0.000 1.039 1039 I HN -0.748 7.381 8.210 -0.025 0.067 0.409 1040 D N -0.793 119.595 120.400 -0.020 0.000 2.158 1040 D HA -0.364 4.285 4.640 0.015 0.000 0.197 1040 D C 2.706 179.000 176.300 -0.011 0.000 0.995 1040 D CA 4.223 58.212 54.000 -0.019 0.000 0.846 1040 D CB -0.402 40.361 40.800 -0.062 0.000 0.941 1040 D HN 0.593 8.733 8.370 -0.053 0.198 0.456 1041 Q N -1.843 117.944 119.800 -0.021 0.000 2.297 1041 Q HA -0.196 4.133 4.340 -0.017 0.000 0.204 1041 Q C 1.903 177.890 176.000 -0.020 0.000 0.962 1041 Q CA 2.301 58.091 55.803 -0.021 0.000 0.879 1041 Q CB 0.130 28.853 28.738 -0.026 0.000 0.947 1041 Q HN -0.312 7.812 8.270 -0.029 0.129 0.462 1042 A N 0.694 123.500 122.820 -0.023 0.000 1.850 1042 A HA -0.191 4.104 4.320 -0.042 0.000 0.212 1042 A C 1.249 178.827 177.584 -0.010 0.000 1.208 1042 A CA 2.501 54.519 52.037 -0.032 0.000 0.609 1042 A CB -0.543 18.425 19.000 -0.053 0.000 0.860 1042 A HN 0.269 8.218 8.150 -0.019 0.190 0.448 1043 R N -0.630 119.878 120.500 0.012 0.000 2.159 1043 R HA -0.406 3.946 4.340 0.021 0.000 0.252 1043 R C 2.409 178.719 176.300 0.017 0.000 1.144 1043 R CA 3.563 59.679 56.100 0.027 0.000 0.961 1043 R CB 0.028 30.367 30.300 0.065 0.000 0.877 1043 R HN 0.087 8.371 8.270 0.023 0.000 0.444 1044 L N -4.645 116.585 121.223 0.012 0.000 2.017 1044 L HA -0.261 4.087 4.340 0.012 0.000 0.208 1044 L C 1.319 178.191 176.870 0.004 0.000 1.073 1044 L CA 3.301 58.145 54.840 0.008 0.000 0.745 1044 L CB -0.940 41.121 42.059 0.004 0.000 0.894 1044 L HN -0.571 7.671 8.230 0.011 -0.005 0.432 1045 K N -1.684 118.715 120.400 -0.003 0.000 2.242 1045 K HA -0.373 3.945 4.320 -0.003 0.000 0.206 1045 K C 1.197 177.798 176.600 0.001 0.000 1.045 1045 K CA 2.918 59.202 56.287 -0.005 0.000 0.930 1045 K CB -0.314 32.177 32.500 -0.015 0.000 0.726 1045 K HN -0.639 7.531 8.250 -0.006 0.076 0.462 1046 M N -2.165 117.437 119.600 0.003 0.000 2.299 1046 M HA -0.178 4.306 4.480 0.008 0.000 0.264 1046 M C 1.346 177.652 176.300 0.011 0.000 1.095 1046 M CA 2.841 58.145 55.300 0.008 0.000 1.165 1046 M CB 0.973 33.578 32.600 0.008 0.000 1.349 1046 M HN -0.672 7.461 8.290 0.003 0.158 0.446 1047 I N 0.218 120.795 120.570 0.012 0.000 2.064 1047 I HA -0.538 3.642 4.170 0.016 0.000 0.234 1047 I C 1.597 177.720 176.117 0.011 0.000 1.019 1047 I CA 4.132 65.440 61.300 0.013 0.000 1.301 1047 I CB 0.166 38.175 38.000 0.014 0.000 1.017 1047 I HN -0.394 7.763 8.210 0.012 0.060 0.392 1048 S N -2.330 113.375 115.700 0.008 0.000 3.900 1048 S HA -0.190 4.284 4.470 0.007 0.000 0.248 1048 S C -1.051 173.553 174.600 0.007 0.000 1.310 1048 S CA 1.139 59.344 58.200 0.007 0.000 0.915 1048 S CB -1.101 62.102 63.200 0.005 0.000 1.588 1048 S HN -0.361 7.953 8.310 0.008 0.000 0.472 1049 Q N 2.506 122.311 119.800 0.008 0.000 1.847 1049 Q HA 0.152 4.496 4.340 0.008 0.000 0.148 1049 Q C -1.118 174.888 176.000 0.010 0.000 0.581 1049 Q CA 0.565 56.373 55.803 0.009 0.000 0.877 1049 Q CB 2.513 31.256 28.738 0.009 0.000 1.017 1049 Q HN 0.067 8.312 8.270 0.009 0.031 0.255 1050 S N -0.794 114.914 115.700 0.013 0.000 2.305 1050 S HA 0.011 4.488 4.470 0.012 0.000 0.208 1050 S C -1.740 172.872 174.600 0.020 0.000 0.797 1050 S CA 0.833 59.041 58.200 0.014 0.000 1.007 1050 S CB 0.586 63.794 63.200 0.014 0.000 1.334 1050 S HN -0.294 8.024 8.310 0.014 0.000 0.380 1051 R N 6.415 126.927 120.500 0.020 0.000 2.351 1051 R HA 0.256 4.615 4.340 0.032 0.000 0.318 1051 R C -0.702 175.620 176.300 0.036 0.000 1.055 1051 R CA -1.698 54.419 56.100 0.029 0.000 0.968 1051 R CB 0.060 30.376 30.300 0.026 0.000 0.974 1051 R HN 0.403 8.683 8.270 0.016 0.000 0.439 1052 P HA 0.038 4.486 4.420 0.047 0.000 0.204 1052 P C 0.177 177.527 177.300 0.083 0.000 1.215 1052 P CA 0.549 63.698 63.100 0.081 0.000 0.908 1052 P CB 0.149 31.927 31.700 0.130 0.000 0.738 1053 H N 0.000 119.069 119.070 -0.002 0.000 2.539 1053 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 1053 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 1053 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 1053 H HN 0.000 8.465 8.280 0.308 0.000 0.496