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 1qvx_3_A DATA FIRST_RESID 920 DATA SEQUENCE RSNDKVYENV TGLVKAVIEM SSKIQPAPPE EYVPMVKEVG LALRTLLATV DATA SEQUENCE DESLPVLPAS THREIEMAQK LLNSDLAELI NKMKLAQQYV MTSLQQEYKK DATA SEQUENCE QMLTAAHALA VDAKNLLDVI DQARLKMISQ SRPH 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 920 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 920 R C 0.000 176.275 176.300 -0.042 0.000 0.893 920 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 920 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 921 S N 5.808 121.483 115.700 -0.042 0.000 3.122 921 S HA 0.064 4.480 4.470 -0.090 0.000 0.249 921 S C -0.815 173.736 174.600 -0.083 0.000 1.334 921 S CA -0.365 57.795 58.200 -0.068 0.000 1.251 921 S CB -1.514 61.658 63.200 -0.046 0.000 1.034 921 S HN 0.399 8.693 8.310 -0.028 0.000 0.478 922 N N -0.633 118.015 118.700 -0.088 0.000 2.614 922 N HA -0.464 4.335 4.740 -0.016 -0.069 0.276 922 N C -1.142 174.395 175.510 0.045 0.000 1.119 922 N CA 0.479 53.491 53.050 -0.063 0.000 0.742 922 N CB -1.167 37.129 38.487 -0.317 0.000 0.900 922 N HN -0.218 7.997 8.380 -0.076 0.119 0.549 923 D N -0.645 119.781 120.400 0.044 0.000 2.208 923 D HA -0.286 4.377 4.640 0.039 0.000 0.234 923 D C 1.522 177.872 176.300 0.082 0.000 1.377 923 D CA 1.047 55.078 54.000 0.051 0.000 0.913 923 D CB 1.137 41.958 40.800 0.035 0.000 1.260 923 D HN -0.277 8.108 8.370 0.025 0.000 0.517 924 K N 1.259 121.693 120.400 0.057 0.000 2.304 924 K HA -0.410 3.943 4.320 0.055 0.000 0.204 924 K C 1.393 178.024 176.600 0.052 0.000 1.044 924 K CA 2.988 59.305 56.287 0.050 0.000 0.932 924 K CB -0.554 31.964 32.500 0.029 0.000 0.735 924 K HN 0.478 8.753 8.250 0.042 0.000 0.468 925 V N -3.556 116.396 119.914 0.062 0.000 2.255 925 V HA -0.421 3.721 4.120 0.036 0.000 0.247 925 V C 1.520 177.667 176.094 0.089 0.000 1.051 925 V CA 3.612 65.949 62.300 0.062 0.000 1.018 925 V CB -1.414 30.447 31.823 0.063 0.000 0.641 925 V HN -0.363 7.811 8.190 0.059 0.052 0.445 926 Y N 1.480 121.777 120.300 -0.004 0.000 2.337 926 Y HA -0.169 4.377 4.550 -0.007 0.000 0.293 926 Y C 1.713 177.610 175.900 -0.006 0.000 1.123 926 Y CA 2.562 60.658 58.100 -0.005 0.000 1.201 926 Y CB 0.486 38.943 38.460 -0.005 0.000 1.011 926 Y HN 0.246 8.575 8.280 0.238 0.094 0.545 927 E N 0.643 120.896 120.200 0.088 0.000 2.051 927 E HA -0.512 3.824 4.350 -0.024 0.000 0.192 927 E C 2.150 178.695 176.600 -0.092 0.000 0.991 927 E CA 3.491 59.892 56.400 0.002 0.000 0.799 927 E CB -0.232 29.515 29.700 0.078 0.000 0.748 927 E HN -0.498 7.958 8.360 0.197 0.022 0.449 928 N N -1.121 117.546 118.700 -0.054 0.000 2.188 928 N HA -0.237 4.473 4.740 -0.049 0.000 0.184 928 N C 2.478 177.933 175.510 -0.092 0.000 1.018 928 N CA 3.058 56.075 53.050 -0.056 0.000 0.858 928 N CB 0.252 38.723 38.487 -0.027 0.000 0.989 928 N HN -0.242 8.128 8.380 -0.016 0.000 0.426 929 V N -0.833 119.008 119.914 -0.121 0.000 2.626 929 V HA -0.437 3.625 4.120 -0.097 0.000 0.252 929 V C 1.705 177.680 176.094 -0.199 0.000 1.067 929 V CA 4.116 66.332 62.300 -0.139 0.000 1.081 929 V CB -0.532 31.216 31.823 -0.125 0.000 0.686 929 V HN -0.631 7.496 8.190 -0.105 0.000 0.468 930 T N 2.313 116.682 114.554 -0.309 0.000 2.746 930 T HA -0.358 3.822 4.350 -0.283 0.000 0.267 930 T C 2.147 176.755 174.700 -0.154 0.000 1.039 930 T CA 5.156 67.081 62.100 -0.291 0.000 1.142 930 T CB -0.676 67.965 68.868 -0.378 0.000 0.866 930 T HN 0.051 7.979 8.240 -0.379 0.085 0.444 931 G N 1.237 109.964 108.800 -0.121 0.000 2.462 931 G HA2 -0.277 3.647 3.960 -0.061 0.000 0.220 931 G HA3 -0.277 3.673 3.960 -0.060 -0.026 0.220 931 G C 1.155 176.017 174.900 -0.064 0.000 1.121 931 G CA 1.956 47.012 45.100 -0.073 0.000 0.758 931 G HN -0.095 8.032 8.290 -0.138 0.080 0.559 932 L N 0.180 121.358 121.223 -0.075 0.000 2.046 932 L HA -0.284 4.028 4.340 -0.047 0.000 0.208 932 L C 2.156 178.991 176.870 -0.059 0.000 1.077 932 L CA 3.430 58.234 54.840 -0.061 0.000 0.747 932 L CB -0.352 41.669 42.059 -0.064 0.000 0.896 932 L HN -0.372 7.646 8.230 -0.093 0.156 0.432 933 V N -1.241 118.628 119.914 -0.074 0.000 2.453 933 V HA -0.446 3.638 4.120 -0.059 0.000 0.247 933 V C 1.830 177.894 176.094 -0.049 0.000 1.048 933 V CA 4.119 66.380 62.300 -0.065 0.000 1.049 933 V CB -0.490 31.287 31.823 -0.077 0.000 0.672 933 V HN -0.802 7.249 8.190 -0.094 0.082 0.457 934 K N -1.411 118.958 120.400 -0.050 0.000 2.362 934 K HA -0.223 4.079 4.320 -0.029 0.000 0.200 934 K C 2.158 178.742 176.600 -0.026 0.000 1.046 934 K CA 2.020 58.286 56.287 -0.035 0.000 0.952 934 K CB -1.296 31.183 32.500 -0.035 0.000 0.753 934 K HN 0.282 8.318 8.250 -0.064 0.176 0.466 935 A N -0.305 122.497 122.820 -0.029 0.000 2.021 935 A HA -0.055 4.256 4.320 -0.015 0.000 0.216 935 A C 1.566 179.139 177.584 -0.017 0.000 1.163 935 A CA 2.812 54.837 52.037 -0.020 0.000 0.676 935 A CB -0.462 18.525 19.000 -0.022 0.000 0.818 935 A HN -0.138 7.818 8.150 -0.038 0.172 0.453 936 V N -0.887 119.013 119.914 -0.023 0.000 3.235 936 V HA -0.123 3.988 4.120 -0.015 0.000 0.259 936 V C 0.467 176.552 176.094 -0.015 0.000 1.133 936 V CA 1.806 64.094 62.300 -0.020 0.000 1.128 936 V CB 0.003 31.809 31.823 -0.028 0.000 0.757 936 V HN -0.861 7.189 8.190 -0.031 0.123 0.469 937 I N -3.477 117.084 120.570 -0.015 0.000 2.500 937 I HA -0.119 4.046 4.170 -0.007 0.000 0.252 937 I C 1.223 177.339 176.117 -0.003 0.000 1.142 937 I CA 2.793 64.088 61.300 -0.009 0.000 1.451 937 I CB -0.347 37.647 38.000 -0.010 0.000 1.093 937 I HN -0.123 7.960 8.210 -0.020 0.115 0.430 938 E N -0.328 119.870 120.200 -0.003 0.000 2.085 938 E HA -0.419 3.934 4.350 0.005 0.000 0.194 938 E C 2.181 178.786 176.600 0.009 0.000 0.994 938 E CA 3.010 59.412 56.400 0.003 0.000 0.801 938 E CB -0.652 29.049 29.700 0.001 0.000 0.743 938 E HN -0.516 7.773 8.360 -0.008 0.066 0.453 939 M N 0.432 120.035 119.600 0.005 0.000 2.149 939 M HA -0.418 4.073 4.480 0.019 0.000 0.261 939 M C 1.716 178.022 176.300 0.009 0.000 1.064 939 M CA 4.252 59.557 55.300 0.008 0.000 1.102 939 M CB -0.172 32.427 32.600 -0.003 0.000 1.369 939 M HN -0.375 7.812 8.290 -0.001 0.102 0.408 940 S N -1.131 114.572 115.700 0.004 0.000 2.368 940 S HA -0.284 4.187 4.470 0.002 0.000 0.224 940 S C 2.177 176.786 174.600 0.016 0.000 1.029 940 S CA 3.451 61.654 58.200 0.006 0.000 0.988 940 S CB -0.809 62.393 63.200 0.003 0.000 0.838 940 S HN -0.273 7.931 8.310 0.000 0.107 0.462 941 S N 1.145 116.855 115.700 0.016 0.000 2.377 941 S HA -0.184 4.297 4.470 0.019 0.000 0.223 941 S C 2.379 176.996 174.600 0.029 0.000 1.030 941 S CA 2.790 61.001 58.200 0.019 0.000 0.970 941 S CB -0.144 63.065 63.200 0.014 0.000 0.830 941 S HN -0.232 7.982 8.310 0.012 0.103 0.473 942 K N 1.805 122.224 120.400 0.033 0.000 2.034 942 K HA -0.312 4.031 4.320 0.039 0.000 0.214 942 K C 1.928 178.570 176.600 0.070 0.000 1.051 942 K CA 2.852 59.167 56.287 0.047 0.000 0.931 942 K CB -0.315 32.216 32.500 0.051 0.000 0.715 942 K HN 0.384 8.532 8.250 0.026 0.118 0.446 943 I N -3.657 116.963 120.570 0.084 0.000 2.676 943 I HA -0.287 4.003 4.170 0.200 0.000 0.259 943 I C 0.350 176.527 176.117 0.101 0.000 1.194 943 I CA 1.472 62.852 61.300 0.133 0.000 1.473 943 I CB 0.080 38.142 38.000 0.103 0.000 1.096 943 I HN -0.711 7.536 8.210 0.061 0.000 0.443 944 Q N -0.597 119.240 119.800 0.061 0.000 1.985 944 Q HA -0.122 4.246 4.340 0.047 0.000 0.207 944 Q C -0.213 175.813 176.000 0.043 0.000 0.996 944 Q CA 2.530 58.360 55.803 0.046 0.000 0.851 944 Q CB -1.456 27.300 28.738 0.030 0.000 0.921 944 Q HN -0.507 7.641 8.270 0.051 0.152 0.418 945 P HA 0.144 4.577 4.420 0.022 0.000 0.264 945 P C -1.769 175.544 177.300 0.021 0.000 1.259 945 P CA -0.301 62.813 63.100 0.025 0.000 0.841 945 P CB 0.642 32.352 31.700 0.018 0.000 1.232 946 A N 1.253 124.093 122.820 0.034 0.000 2.337 946 A HA 0.439 4.759 4.320 0.000 0.000 0.331 946 A C -2.491 175.095 177.584 0.003 0.000 1.137 946 A CA -2.691 49.356 52.037 0.017 0.000 0.807 946 A CB 0.901 19.917 19.000 0.026 0.000 1.250 946 A HN -0.625 7.503 8.150 0.051 0.053 0.468 947 P HA 0.356 4.678 4.420 -0.162 0.000 0.289 947 P C -1.099 175.948 177.300 -0.422 0.000 1.299 947 P CA -1.377 61.613 63.100 -0.184 0.000 0.766 947 P CB -1.214 30.393 31.700 -0.154 0.000 1.226 948 P HA -0.265 2.201 4.420 -3.255 0.000 0.218 948 P C 1.003 178.032 177.300 -0.452 0.000 1.146 948 P CA 2.568 64.857 63.100 -1.352 0.000 0.813 948 P CB -0.209 30.965 31.700 -0.875 0.000 0.778 949 E N -3.360 116.686 120.200 -0.257 0.000 2.160 949 E HA -0.211 4.092 4.350 -0.078 0.000 0.195 949 E C 1.708 178.286 176.600 -0.037 0.000 0.991 949 E CA 2.396 58.733 56.400 -0.105 0.000 0.810 949 E CB -1.198 28.453 29.700 -0.081 0.000 0.742 949 E HN 0.491 8.648 8.360 -0.278 0.036 0.466 950 E N -3.006 117.177 120.200 -0.028 0.000 2.474 950 E HA 0.104 4.483 4.350 0.049 0.000 0.195 950 E C 0.863 177.572 176.600 0.180 0.000 1.039 950 E CA -0.715 55.721 56.400 0.059 0.000 0.881 950 E CB -0.387 29.344 29.700 0.052 0.000 0.970 950 E HN -0.011 8.145 8.360 -0.097 0.146 0.486 951 Y N 1.393 121.703 120.300 0.017 0.000 2.165 951 Y HA -0.233 4.331 4.550 0.024 0.000 0.286 951 Y C 2.203 178.119 175.900 0.026 0.000 1.155 951 Y CA 0.784 58.900 58.100 0.025 0.000 1.164 951 Y CB -0.944 37.537 38.460 0.035 0.000 0.978 951 Y HN -0.112 7.994 8.280 0.082 0.224 0.513 952 V N 0.296 120.327 119.914 0.196 0.000 2.283 952 V HA -0.126 4.061 4.120 0.113 0.000 0.243 952 V C -1.149 174.992 176.094 0.078 0.000 1.039 952 V CA 3.637 66.005 62.300 0.114 0.000 1.016 952 V CB -2.271 29.603 31.823 0.086 0.000 0.650 952 V HN -0.833 7.465 8.190 0.181 0.001 0.449 953 P HA -0.212 4.230 4.420 0.036 0.000 0.217 953 P C 1.333 178.661 177.300 0.047 0.000 1.148 953 P CA 3.115 66.243 63.100 0.047 0.000 0.828 953 P CB -0.412 31.312 31.700 0.040 0.000 0.783 954 M N -4.179 115.460 119.600 0.066 0.000 2.132 954 M HA -0.293 4.211 4.480 0.040 0.000 0.263 954 M C 1.784 178.103 176.300 0.032 0.000 1.065 954 M CA 4.043 59.373 55.300 0.050 0.000 1.122 954 M CB -0.621 32.018 32.600 0.065 0.000 1.365 954 M HN 0.016 8.233 8.290 0.094 0.129 0.411 955 V N 0.423 120.358 119.914 0.036 0.000 2.626 955 V HA -0.457 3.669 4.120 0.010 0.000 0.252 955 V C 1.909 178.014 176.094 0.018 0.000 1.067 955 V CA 3.663 65.976 62.300 0.021 0.000 1.081 955 V CB -0.644 31.193 31.823 0.024 0.000 0.686 955 V HN -0.585 7.637 8.190 0.053 0.000 0.468 956 K N 0.501 120.916 120.400 0.025 0.000 2.103 956 K HA -0.376 3.954 4.320 0.016 0.000 0.207 956 K C 2.029 178.636 176.600 0.011 0.000 1.048 956 K CA 3.180 59.478 56.287 0.018 0.000 0.930 956 K CB -0.715 31.798 32.500 0.022 0.000 0.716 956 K HN 0.060 8.261 8.250 0.035 0.069 0.444 957 E N -1.959 118.248 120.200 0.012 0.000 2.058 957 E HA -0.289 4.064 4.350 0.004 0.000 0.194 957 E C 2.453 179.052 176.600 -0.002 0.000 0.997 957 E CA 2.861 59.264 56.400 0.005 0.000 0.801 957 E CB -0.437 29.267 29.700 0.007 0.000 0.746 957 E HN -0.214 8.063 8.360 0.018 0.094 0.450 958 V N -4.690 115.222 119.914 -0.003 0.000 2.809 958 V HA -0.088 4.022 4.120 -0.016 0.000 0.256 958 V C 1.837 177.924 176.094 -0.010 0.000 1.080 958 V CA 2.546 64.839 62.300 -0.011 0.000 1.102 958 V CB -1.214 30.600 31.823 -0.014 0.000 0.705 958 V HN -0.877 7.236 8.190 0.001 0.078 0.475 959 G N 0.998 109.796 108.800 -0.004 0.000 2.394 959 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.215 959 G HA3 -0.285 3.676 3.960 0.001 0.000 0.215 959 G C 0.636 175.533 174.900 -0.005 0.000 1.165 959 G CA 2.064 47.162 45.100 -0.003 0.000 0.784 959 G HN 0.211 8.271 8.290 0.001 0.230 0.535 960 L N 1.356 122.578 121.223 -0.003 0.000 2.265 960 L HA -0.255 4.082 4.340 -0.003 0.000 0.215 960 L C 1.368 178.232 176.870 -0.010 0.000 1.117 960 L CA 2.231 57.069 54.840 -0.005 0.000 0.782 960 L CB -0.534 41.523 42.059 -0.003 0.000 0.914 960 L HN 0.375 8.498 8.230 -0.001 0.106 0.441 961 A N 0.714 123.525 122.820 -0.014 0.000 1.845 961 A HA -0.239 4.067 4.320 -0.023 0.000 0.215 961 A C 2.064 179.635 177.584 -0.022 0.000 1.195 961 A CA 2.963 54.987 52.037 -0.022 0.000 0.616 961 A CB -0.796 18.188 19.000 -0.027 0.000 0.832 961 A HN -0.473 7.575 8.150 -0.012 0.095 0.443 962 L N -1.084 120.127 121.223 -0.019 0.000 2.083 962 L HA -0.324 4.003 4.340 -0.022 0.000 0.209 962 L C 1.682 178.545 176.870 -0.013 0.000 1.083 962 L CA 2.733 57.562 54.840 -0.018 0.000 0.752 962 L CB -0.582 41.467 42.059 -0.016 0.000 0.899 962 L HN -0.626 7.593 8.230 -0.018 0.000 0.433 963 R N -1.039 119.455 120.500 -0.010 0.000 2.103 963 R HA -0.395 3.942 4.340 -0.005 0.000 0.234 963 R C 2.193 178.489 176.300 -0.007 0.000 1.132 963 R CA 2.940 59.036 56.100 -0.006 0.000 0.925 963 R CB -0.678 29.620 30.300 -0.004 0.000 0.842 963 R HN 0.129 8.394 8.270 -0.009 0.000 0.430 964 T N 0.073 114.622 114.554 -0.009 0.000 2.759 964 T HA -0.335 4.011 4.350 -0.006 0.000 0.269 964 T C 2.150 176.843 174.700 -0.011 0.000 1.042 964 T CA 3.813 65.908 62.100 -0.010 0.000 1.140 964 T CB -0.412 68.449 68.868 -0.012 0.000 0.864 964 T HN 0.121 8.244 8.240 -0.010 0.112 0.455 965 L N 2.283 123.497 121.223 -0.016 0.000 2.127 965 L HA -0.252 4.076 4.340 -0.019 0.000 0.211 965 L C 0.996 177.860 176.870 -0.009 0.000 1.089 965 L CA 2.960 57.790 54.840 -0.017 0.000 0.757 965 L CB -0.421 41.625 42.059 -0.022 0.000 0.899 965 L HN 0.233 8.266 8.230 -0.017 0.187 0.434 966 L N -2.675 118.544 121.223 -0.007 0.000 2.291 966 L HA -0.266 4.073 4.340 -0.003 0.000 0.214 966 L C 1.170 178.040 176.870 -0.000 0.000 1.120 966 L CA 2.281 57.120 54.840 -0.003 0.000 0.799 966 L CB -0.614 41.443 42.059 -0.002 0.000 0.925 966 L HN 0.009 8.085 8.230 -0.008 0.149 0.446 967 A N -1.349 121.470 122.820 -0.001 0.000 1.933 967 A HA -0.312 4.010 4.320 0.002 0.000 0.218 967 A C 1.721 179.307 177.584 0.003 0.000 1.175 967 A CA 2.887 54.924 52.037 0.001 0.000 0.628 967 A CB -0.936 18.065 19.000 0.001 0.000 0.814 967 A HN -0.478 7.562 8.150 -0.003 0.109 0.444 968 T N 1.107 115.662 114.554 0.002 0.000 2.777 968 T HA -0.308 4.048 4.350 0.009 0.000 0.266 968 T C 1.676 176.381 174.700 0.008 0.000 1.040 968 T CA 5.157 67.260 62.100 0.006 0.000 1.141 968 T CB -0.042 68.828 68.868 0.002 0.000 0.868 968 T HN -0.701 7.435 8.240 -0.001 0.103 0.444 969 V N -1.044 118.874 119.914 0.005 0.000 2.594 969 V HA -0.200 3.926 4.120 0.010 0.000 0.253 969 V C 1.375 177.476 176.094 0.011 0.000 1.069 969 V CA 2.771 65.076 62.300 0.008 0.000 1.082 969 V CB -0.405 31.420 31.823 0.004 0.000 0.680 969 V HN 0.454 8.465 8.190 0.001 0.180 0.469 970 D N -1.047 119.358 120.400 0.009 0.000 2.269 970 D HA -0.167 4.480 4.640 0.012 0.000 0.208 970 D C 1.137 177.443 176.300 0.011 0.000 0.963 970 D CA 2.855 56.861 54.000 0.010 0.000 0.864 970 D CB 0.105 40.909 40.800 0.007 0.000 0.936 970 D HN -0.439 7.825 8.370 0.007 0.110 0.505 971 E N -1.718 118.489 120.200 0.011 0.000 2.046 971 E HA -0.156 4.200 4.350 0.011 0.000 0.190 971 E C 1.874 178.483 176.600 0.015 0.000 0.982 971 E CA 2.161 58.568 56.400 0.013 0.000 0.800 971 E CB 0.195 29.903 29.700 0.014 0.000 0.756 971 E HN -0.572 7.654 8.360 0.011 0.141 0.449 972 S N -0.381 115.330 115.700 0.018 0.000 2.419 972 S HA -0.280 4.203 4.470 0.022 0.000 0.233 972 S C 1.953 176.568 174.600 0.025 0.000 1.016 972 S CA 2.876 61.089 58.200 0.021 0.000 0.974 972 S CB -0.034 63.178 63.200 0.021 0.000 0.786 972 S HN 0.217 8.430 8.310 0.017 0.107 0.492 973 L N 2.137 123.373 121.223 0.023 0.000 1.989 973 L HA -0.129 4.235 4.340 0.040 0.000 0.211 973 L C -0.352 176.533 176.870 0.024 0.000 1.071 973 L CA 4.583 59.440 54.840 0.028 0.000 0.749 973 L CB -1.795 40.278 42.059 0.023 0.000 0.890 973 L HN 0.044 8.050 8.230 0.019 0.236 0.431 974 P HA -0.194 4.228 4.420 0.003 0.000 0.219 974 P C 0.886 178.191 177.300 0.009 0.000 1.146 974 P CA 2.635 65.739 63.100 0.007 0.000 0.808 974 P CB -0.513 31.189 31.700 0.003 0.000 0.779 975 V N -3.316 116.608 119.914 0.016 0.000 3.041 975 V HA -0.307 3.819 4.120 0.011 0.000 0.260 975 V C 1.357 177.470 176.094 0.033 0.000 1.105 975 V CA 2.864 65.175 62.300 0.018 0.000 1.125 975 V CB -0.707 31.128 31.823 0.019 0.000 0.730 975 V HN -0.728 7.339 8.190 0.017 0.133 0.479 976 L N 0.444 121.695 121.223 0.048 0.000 1.971 976 L HA -0.236 4.195 4.340 0.111 -0.024 0.215 976 L C -0.159 176.748 176.870 0.061 0.000 1.072 976 L CA 5.426 60.321 54.840 0.092 0.000 0.758 976 L CB -3.155 38.984 42.059 0.133 0.000 0.889 976 L HN -0.281 7.806 8.230 0.041 0.168 0.433 977 P HA -0.225 4.151 4.420 -0.072 0.000 0.216 977 P C 0.412 177.704 177.300 -0.013 0.000 1.150 977 P CA 2.545 65.626 63.100 -0.032 0.000 0.843 977 P CB -0.757 30.922 31.700 -0.035 0.000 0.787 978 A N -5.122 117.697 122.820 -0.001 0.000 1.865 978 A HA -0.235 4.320 4.320 -0.010 -0.242 0.217 978 A C 0.469 178.060 177.584 0.011 0.000 1.191 978 A CA 1.863 53.900 52.037 -0.000 0.000 0.623 978 A CB 0.350 19.351 19.000 0.000 0.000 0.826 978 A HN -0.549 7.523 8.150 0.003 0.080 0.444 979 S N -8.710 107.008 115.700 0.030 0.000 1.540 979 S HA 0.004 4.501 4.470 0.045 0.000 0.173 979 S C 0.972 175.609 174.600 0.062 0.000 0.670 979 S CA 1.194 59.419 58.200 0.041 0.000 1.643 979 S CB 0.889 64.105 63.200 0.026 0.000 0.977 979 S HN -0.110 8.114 8.310 0.036 0.107 0.367 980 T N 6.774 121.362 114.554 0.057 0.000 2.869 980 T HA -0.474 3.898 4.350 0.036 0.000 0.270 980 T C 0.083 174.827 174.700 0.074 0.000 1.082 980 T CA 5.683 67.815 62.100 0.053 0.000 1.123 980 T CB -0.305 68.589 68.868 0.044 0.000 0.856 980 T HN 0.280 8.467 8.240 0.045 0.080 0.499 981 H N 1.354 120.425 119.070 0.000 0.000 2.492 981 H HA -0.327 4.229 4.556 -0.000 0.000 0.296 981 H C 2.201 177.529 175.328 0.000 0.000 1.095 981 H CA 3.333 59.381 56.048 -0.000 0.000 1.281 981 H CB 0.149 29.911 29.762 -0.001 0.000 1.374 981 H HN -0.457 7.798 8.280 0.187 0.137 0.545 982 R N -2.018 118.489 120.500 0.011 0.000 2.055 982 R HA -0.215 4.084 4.340 -0.069 0.000 0.226 982 R C 2.139 178.405 176.300 -0.056 0.000 1.135 982 R CA 3.584 59.664 56.100 -0.034 0.000 0.959 982 R CB -0.046 30.260 30.300 0.009 0.000 0.854 982 R HN -0.503 7.744 8.270 0.068 0.064 0.431 983 E N 0.616 120.800 120.200 -0.027 0.000 2.028 983 E HA -0.207 4.129 4.350 -0.024 0.000 0.191 983 E C 2.167 178.741 176.600 -0.043 0.000 0.988 983 E CA 2.859 59.243 56.400 -0.025 0.000 0.799 983 E CB -0.208 29.489 29.700 -0.005 0.000 0.755 983 E HN -0.814 7.542 8.360 -0.006 0.000 0.447 984 I N -0.424 120.120 120.570 -0.043 0.000 2.361 984 I HA -0.392 3.762 4.170 -0.027 0.000 0.251 984 I C 1.907 177.979 176.117 -0.076 0.000 1.133 984 I CA 2.411 63.686 61.300 -0.042 0.000 1.413 984 I CB 0.108 38.098 38.000 -0.015 0.000 1.073 984 I HN 0.254 8.446 8.210 -0.030 0.000 0.424 985 E N -1.184 118.930 120.200 -0.144 0.000 2.051 985 E HA -0.435 3.834 4.350 -0.136 0.000 0.192 985 E C 2.155 178.698 176.600 -0.094 0.000 0.991 985 E CA 3.230 59.534 56.400 -0.161 0.000 0.799 985 E CB -0.321 29.214 29.700 -0.275 0.000 0.748 985 E HN -0.551 7.701 8.360 -0.185 -0.003 0.449 986 M N -2.494 117.059 119.600 -0.078 0.000 2.098 986 M HA -0.127 4.322 4.480 -0.051 0.000 0.262 986 M C 1.926 178.203 176.300 -0.039 0.000 1.072 986 M CA 3.190 58.459 55.300 -0.051 0.000 1.133 986 M CB 0.101 32.676 32.600 -0.041 0.000 1.344 986 M HN -0.648 7.491 8.290 -0.085 0.099 0.414 987 A N -1.894 120.906 122.820 -0.034 0.000 1.898 987 A HA -0.198 4.107 4.320 -0.026 0.000 0.214 987 A C 1.754 179.322 177.584 -0.028 0.000 1.183 987 A CA 2.874 54.895 52.037 -0.027 0.000 0.622 987 A CB -0.843 18.145 19.000 -0.021 0.000 0.824 987 A HN 0.797 8.813 8.150 -0.037 0.112 0.444 988 Q N -0.953 118.830 119.800 -0.029 0.000 2.084 988 Q HA -0.289 4.038 4.340 -0.022 0.000 0.202 988 Q C 2.105 178.090 176.000 -0.025 0.000 0.978 988 Q CA 3.379 59.167 55.803 -0.025 0.000 0.844 988 Q CB -0.353 28.371 28.738 -0.022 0.000 0.898 988 Q HN -0.283 7.967 8.270 -0.032 0.000 0.426 989 K N -0.600 119.781 120.400 -0.031 0.000 2.148 989 K HA -0.281 4.025 4.320 -0.023 0.000 0.204 989 K C 1.924 178.509 176.600 -0.024 0.000 1.050 989 K CA 2.916 59.187 56.287 -0.027 0.000 0.942 989 K CB -0.250 32.230 32.500 -0.033 0.000 0.724 989 K HN -0.728 7.499 8.250 -0.038 0.000 0.446 990 L N 0.057 121.265 121.223 -0.026 0.000 1.994 990 L HA -0.255 4.071 4.340 -0.022 0.000 0.208 990 L C 1.642 178.498 176.870 -0.023 0.000 1.071 990 L CA 3.482 58.308 54.840 -0.024 0.000 0.745 990 L CB -0.381 41.663 42.059 -0.025 0.000 0.892 990 L HN -0.615 7.500 8.230 -0.029 0.097 0.431 991 L N -5.618 115.590 121.223 -0.024 0.000 2.217 991 L HA -0.205 4.240 4.340 -0.027 -0.122 0.211 991 L C 2.053 178.910 176.870 -0.021 0.000 1.107 991 L CA 2.807 57.632 54.840 -0.025 0.000 0.783 991 L CB -1.389 40.653 42.059 -0.028 0.000 0.919 991 L HN 0.265 8.376 8.230 -0.025 0.104 0.442 992 N N 0.111 118.800 118.700 -0.019 0.000 2.104 992 N HA -0.361 4.371 4.740 -0.014 0.000 0.190 992 N C 1.915 177.416 175.510 -0.014 0.000 1.024 992 N CA 3.230 56.271 53.050 -0.015 0.000 0.853 992 N CB -0.200 38.279 38.487 -0.014 0.000 1.008 992 N HN 0.345 8.698 8.380 -0.020 0.015 0.424 993 S N -0.934 114.757 115.700 -0.016 0.000 2.436 993 S HA -0.156 4.306 4.470 -0.013 0.000 0.228 993 S C 1.400 175.990 174.600 -0.016 0.000 1.014 993 S CA 3.868 62.059 58.200 -0.015 0.000 0.950 993 S CB 0.068 63.258 63.200 -0.016 0.000 0.784 993 S HN -0.550 7.649 8.310 -0.017 0.100 0.504 994 D N 1.922 122.311 120.400 -0.018 0.000 2.338 994 D HA 0.008 4.637 4.640 -0.018 0.000 0.224 994 D C 1.797 178.085 176.300 -0.019 0.000 0.967 994 D CA 3.136 57.124 54.000 -0.020 0.000 0.896 994 D CB 0.490 41.276 40.800 -0.023 0.000 1.028 994 D HN -0.649 7.554 8.370 -0.019 0.155 0.493 995 L N -0.040 121.171 121.223 -0.020 0.000 2.043 995 L HA -0.347 3.982 4.340 -0.019 0.000 0.212 995 L C 1.506 178.369 176.870 -0.012 0.000 1.075 995 L CA 2.924 57.754 54.840 -0.017 0.000 0.752 995 L CB -0.989 41.059 42.059 -0.017 0.000 0.891 995 L HN 0.262 8.389 8.230 -0.021 0.090 0.432 996 A N -2.232 120.582 122.820 -0.011 0.000 1.892 996 A HA -0.394 3.924 4.320 -0.004 0.000 0.218 996 A C 2.304 179.884 177.584 -0.007 0.000 1.188 996 A CA 3.343 55.376 52.037 -0.007 0.000 0.631 996 A CB -0.929 18.067 19.000 -0.008 0.000 0.822 996 A HN -0.472 7.673 8.150 -0.012 -0.003 0.447 997 E N -2.307 117.885 120.200 -0.012 0.000 2.153 997 E HA -0.274 4.067 4.350 -0.015 0.000 0.194 997 E C 2.798 179.391 176.600 -0.013 0.000 0.988 997 E CA 2.540 58.931 56.400 -0.016 0.000 0.811 997 E CB -0.539 29.148 29.700 -0.022 0.000 0.746 997 E HN -0.699 7.577 8.360 -0.014 0.076 0.466 998 L N -1.389 119.828 121.223 -0.011 0.000 2.141 998 L HA -0.163 4.170 4.340 -0.011 0.000 0.209 998 L C 1.861 178.734 176.870 0.004 0.000 1.094 998 L CA 2.448 57.284 54.840 -0.007 0.000 0.763 998 L CB -0.807 41.245 42.059 -0.011 0.000 0.908 998 L HN -0.481 7.626 8.230 -0.012 0.116 0.437 999 I N -6.210 114.363 120.570 0.006 0.000 3.001 999 I HA -0.241 3.942 4.170 0.021 0.000 0.268 999 I C 0.556 176.687 176.117 0.023 0.000 1.267 999 I CA 2.823 64.132 61.300 0.016 0.000 1.472 999 I CB -0.661 37.346 38.000 0.012 0.000 1.089 999 I HN -0.113 7.983 8.210 0.000 0.114 0.468 1000 N N -1.442 117.268 118.700 0.017 0.000 2.236 1000 N HA 0.011 4.774 4.740 0.037 0.000 0.196 1000 N C 1.182 176.710 175.510 0.030 0.000 1.114 1000 N CA 0.516 53.581 53.050 0.025 0.000 0.859 1000 N CB -0.473 38.020 38.487 0.011 0.000 0.982 1000 N HN -0.271 7.958 8.380 0.008 0.156 0.493 1001 K N 1.181 121.594 120.400 0.020 0.000 2.211 1001 K HA -0.007 4.324 4.320 0.020 0.000 0.201 1001 K C 1.500 178.137 176.600 0.061 0.000 1.052 1001 K CA 2.068 58.369 56.287 0.023 0.000 0.973 1001 K CB -0.277 32.218 32.500 -0.008 0.000 0.766 1001 K HN -0.752 7.369 8.250 0.013 0.137 0.466 1002 M N -2.410 117.226 119.600 0.061 0.000 2.200 1002 M HA -0.095 4.453 4.480 0.113 0.000 0.265 1002 M C 1.338 177.711 176.300 0.121 0.000 1.066 1002 M CA 4.036 59.393 55.300 0.095 0.000 1.127 1002 M CB -0.250 32.395 32.600 0.075 0.000 1.379 1002 M HN 0.495 8.810 8.290 0.042 0.000 0.420 1003 K N 0.487 120.944 120.400 0.094 0.000 2.002 1003 K HA -0.201 4.337 4.320 0.093 -0.162 0.209 1003 K C 2.211 178.899 176.600 0.147 0.000 1.048 1003 K CA 2.265 58.612 56.287 0.099 0.000 0.930 1003 K CB -0.682 31.861 32.500 0.071 0.000 0.714 1003 K HN -0.660 7.574 8.250 0.071 0.059 0.438 1004 L N -1.962 119.360 121.223 0.165 0.000 2.012 1004 L HA -0.409 4.126 4.340 0.325 0.000 0.210 1004 L C 2.010 179.128 176.870 0.413 0.000 1.073 1004 L CA 2.886 57.906 54.840 0.298 0.000 0.748 1004 L CB -0.340 41.831 42.059 0.187 0.000 0.891 1004 L HN 0.189 8.332 8.230 0.115 0.156 0.431 1005 A N -2.052 120.956 122.820 0.314 0.000 1.877 1005 A HA -0.292 4.491 4.320 0.408 -0.218 0.216 1005 A C 1.261 179.041 177.584 0.327 0.000 1.186 1005 A CA 2.700 54.952 52.037 0.358 0.000 0.620 1005 A CB -0.161 19.018 19.000 0.298 0.000 0.822 1005 A HN 0.296 8.453 8.150 0.226 0.129 0.443 1006 Q N -3.970 115.978 119.800 0.246 0.000 2.435 1006 Q HA -0.256 4.144 4.340 0.099 0.000 0.207 1006 Q C 2.023 178.085 176.000 0.103 0.000 0.956 1006 Q CA 1.765 57.651 55.803 0.138 0.000 0.917 1006 Q CB -0.064 28.737 28.738 0.105 0.000 0.997 1006 Q HN -0.298 8.114 8.270 0.236 0.000 0.497 1007 Q N -1.146 118.744 119.800 0.151 0.000 2.302 1007 Q HA -0.113 4.283 4.340 0.093 0.000 0.202 1007 Q C 0.175 176.244 176.000 0.116 0.000 0.936 1007 Q CA 1.410 57.292 55.803 0.132 0.000 0.886 1007 Q CB 0.743 29.590 28.738 0.181 0.000 0.986 1007 Q HN -0.238 8.023 8.270 0.206 0.132 0.487 1008 Y N -1.529 118.705 120.300 -0.109 0.000 2.660 1008 Y HA 0.084 4.466 4.550 -0.280 0.000 0.254 1008 Y C -1.403 174.408 175.900 -0.149 0.000 1.176 1008 Y CA -2.132 55.784 58.100 -0.306 0.000 1.195 1008 Y CB 1.263 39.160 38.460 -0.939 0.000 1.190 1008 Y HN -0.402 7.886 8.280 0.196 0.110 0.535 1009 V N 3.186 123.058 119.914 -0.070 0.000 2.568 1009 V HA -0.236 3.882 4.120 -0.047 -0.026 0.270 1009 V C -1.464 174.504 176.094 -0.210 0.000 0.963 1009 V CA 1.791 64.028 62.300 -0.105 0.000 1.161 1009 V CB -0.502 31.272 31.823 -0.081 0.000 0.969 1009 V HN -0.643 7.479 8.190 0.014 0.076 0.464 1010 M N 8.588 128.030 119.600 -0.263 0.000 2.322 1010 M HA 0.424 4.785 4.480 -0.198 0.000 0.286 1010 M C -0.792 175.408 176.300 -0.167 0.000 1.111 1010 M CA -1.712 53.433 55.300 -0.259 0.000 0.941 1010 M CB 2.920 35.272 32.600 -0.415 0.000 1.671 1010 M HN -0.270 7.880 8.290 -0.233 0.000 0.470 1011 T N 3.106 117.590 114.554 -0.116 0.000 2.649 1011 T HA -0.254 4.061 4.350 -0.059 0.000 0.268 1011 T C -0.051 174.622 174.700 -0.044 0.000 1.036 1011 T CA 3.268 65.328 62.100 -0.068 0.000 1.157 1011 T CB -0.108 68.725 68.868 -0.057 0.000 0.861 1011 T HN 0.206 8.374 8.240 -0.119 0.000 0.445 1012 S N -1.454 114.212 115.700 -0.058 0.000 2.524 1012 S HA 0.076 4.543 4.470 -0.006 0.000 0.222 1012 S C 0.803 175.385 174.600 -0.029 0.000 1.040 1012 S CA 1.531 59.714 58.200 -0.028 0.000 0.915 1012 S CB 0.425 63.612 63.200 -0.021 0.000 0.831 1012 S HN -0.197 8.064 8.310 -0.083 0.000 0.492 1013 L N 1.909 123.071 121.223 -0.102 0.000 2.341 1013 L HA -0.033 4.314 4.340 0.012 0.000 0.214 1013 L C 1.292 178.110 176.870 -0.088 0.000 1.115 1013 L CA 1.110 55.883 54.840 -0.112 0.000 0.820 1013 L CB -1.183 40.706 42.059 -0.284 0.000 0.944 1013 L HN -0.141 8.000 8.230 -0.148 0.000 0.452 1014 Q N -0.550 119.164 119.800 -0.142 0.000 2.197 1014 Q HA -0.301 4.132 4.340 -0.048 -0.122 0.207 1014 Q C 2.106 178.234 176.000 0.214 0.000 0.984 1014 Q CA 2.821 58.637 55.803 0.022 0.000 0.869 1014 Q CB -0.567 28.220 28.738 0.082 0.000 0.906 1014 Q HN 0.123 8.171 8.270 -0.156 0.128 0.426 1015 Q N -1.983 117.907 119.800 0.150 0.000 2.152 1015 Q HA -0.372 4.039 4.340 0.118 0.000 0.206 1015 Q C 1.719 177.825 176.000 0.176 0.000 0.985 1015 Q CA 2.846 58.731 55.803 0.136 0.000 0.863 1015 Q CB -0.960 27.831 28.738 0.090 0.000 0.904 1015 Q HN -0.451 7.826 8.270 0.096 0.051 0.422 1016 E N 0.904 121.255 120.200 0.251 0.000 2.049 1016 E HA -0.377 4.074 4.350 0.169 0.000 0.198 1016 E C 2.528 179.318 176.600 0.317 0.000 1.007 1016 E CA 2.955 59.519 56.400 0.274 0.000 0.809 1016 E CB -0.279 29.628 29.700 0.345 0.000 0.749 1016 E HN -0.506 8.005 8.360 0.252 0.000 0.450 1017 Y N -2.178 118.214 120.300 0.154 0.000 2.439 1017 Y HA -0.156 4.409 4.550 0.025 0.000 0.292 1017 Y C 2.218 178.149 175.900 0.051 0.000 1.130 1017 Y CA 0.647 58.804 58.100 0.096 0.000 1.254 1017 Y CB -0.391 38.179 38.460 0.183 0.000 1.000 1017 Y HN -0.474 8.234 8.280 0.714 0.000 0.554 1018 K N 1.335 121.853 120.400 0.198 0.000 2.025 1018 K HA -0.369 3.932 4.320 -0.031 0.000 0.207 1018 K C 1.694 178.297 176.600 0.004 0.000 1.049 1018 K CA 3.605 59.915 56.287 0.038 0.000 0.933 1018 K CB -0.166 32.347 32.500 0.022 0.000 0.714 1018 K HN 0.279 8.542 8.250 0.262 0.144 0.438 1019 K N -2.449 117.969 120.400 0.031 0.000 2.365 1019 K HA -0.235 4.079 4.320 -0.010 0.000 0.199 1019 K C 2.212 178.801 176.600 -0.019 0.000 1.045 1019 K CA 2.935 59.223 56.287 0.003 0.000 0.962 1019 K CB -0.631 31.877 32.500 0.013 0.000 0.759 1019 K HN 0.317 8.506 8.250 0.071 0.104 0.469 1020 Q N -0.764 119.019 119.800 -0.028 0.000 2.212 1020 Q HA -0.200 4.096 4.340 -0.073 0.000 0.199 1020 Q C 2.595 178.555 176.000 -0.068 0.000 0.950 1020 Q CA 2.577 58.332 55.803 -0.079 0.000 0.863 1020 Q CB -0.018 28.612 28.738 -0.181 0.000 0.944 1020 Q HN -0.505 7.613 8.270 0.004 0.155 0.465 1021 M N 1.414 120.986 119.600 -0.047 0.000 2.200 1021 M HA -0.308 4.147 4.480 -0.043 0.000 0.265 1021 M C 1.482 177.760 176.300 -0.037 0.000 1.066 1021 M CA 3.667 58.941 55.300 -0.043 0.000 1.127 1021 M CB 0.129 32.699 32.600 -0.049 0.000 1.379 1021 M HN -0.031 8.050 8.290 -0.028 0.192 0.420 1022 L N -0.143 121.058 121.223 -0.035 0.000 2.017 1022 L HA -0.333 3.995 4.340 -0.020 0.000 0.208 1022 L C 1.480 178.354 176.870 0.007 0.000 1.073 1022 L CA 3.850 58.679 54.840 -0.019 0.000 0.745 1022 L CB -0.467 41.577 42.059 -0.024 0.000 0.894 1022 L HN 0.549 8.574 8.230 -0.038 0.182 0.432 1023 T N 0.053 114.602 114.554 -0.008 0.000 2.833 1023 T HA -0.387 3.963 4.350 -0.002 0.000 0.269 1023 T C 1.818 176.536 174.700 0.031 0.000 1.054 1023 T CA 4.543 66.643 62.100 -0.001 0.000 1.135 1023 T CB -0.517 68.333 68.868 -0.030 0.000 0.869 1023 T HN -0.297 7.930 8.240 -0.022 0.000 0.466 1024 A N 1.025 123.848 122.820 0.005 0.000 1.930 1024 A HA -0.239 4.085 4.320 0.007 0.000 0.215 1024 A C 1.346 178.938 177.584 0.014 0.000 1.176 1024 A CA 2.676 54.715 52.037 0.002 0.000 0.632 1024 A CB -0.864 18.122 19.000 -0.023 0.000 0.819 1024 A HN -0.548 7.485 8.150 -0.014 0.109 0.445 1025 A N -0.547 122.282 122.820 0.015 0.000 1.933 1025 A HA -0.396 3.918 4.320 -0.009 0.000 0.218 1025 A C 1.409 179.007 177.584 0.023 0.000 1.175 1025 A CA 3.195 55.237 52.037 0.008 0.000 0.628 1025 A CB -0.801 18.200 19.000 0.000 0.000 0.814 1025 A HN 0.479 8.436 8.150 0.007 0.197 0.444 1026 H N -0.312 118.740 119.070 -0.029 0.000 2.387 1026 H HA -0.328 4.214 4.556 -0.023 0.000 0.299 1026 H C 1.808 177.122 175.328 -0.023 0.000 1.090 1026 H CA 3.949 59.983 56.048 -0.024 0.000 1.332 1026 H CB 0.108 29.857 29.762 -0.023 0.000 1.386 1026 H HN 0.051 8.414 8.280 0.148 0.006 0.516 1027 A N -1.359 121.491 122.820 0.051 0.000 1.897 1027 A HA -0.229 4.093 4.320 0.003 0.000 0.215 1027 A C 1.779 179.334 177.584 -0.049 0.000 1.181 1027 A CA 2.755 54.793 52.037 0.002 0.000 0.620 1027 A CB -0.608 18.406 19.000 0.024 0.000 0.821 1027 A HN -0.550 7.535 8.150 0.096 0.123 0.443 1028 L N -1.638 119.560 121.223 -0.042 0.000 2.156 1028 L HA -0.087 4.432 4.340 -0.043 -0.205 0.208 1028 L C 1.707 178.533 176.870 -0.073 0.000 1.095 1028 L CA 2.532 57.343 54.840 -0.048 0.000 0.770 1028 L CB -0.215 41.824 42.059 -0.033 0.000 0.914 1028 L HN 0.056 8.272 8.230 -0.024 0.000 0.439 1029 A N -0.344 122.414 122.820 -0.103 0.000 1.908 1029 A HA -0.352 3.907 4.320 -0.101 0.000 0.218 1029 A C 1.865 179.360 177.584 -0.149 0.000 1.181 1029 A CA 3.163 55.118 52.037 -0.136 0.000 0.627 1029 A CB -0.828 18.057 19.000 -0.192 0.000 0.818 1029 A HN 0.408 8.389 8.150 -0.093 0.113 0.445 1030 V N -1.814 117.997 119.914 -0.171 0.000 2.515 1030 V HA -0.562 3.480 4.120 -0.131 0.000 0.250 1030 V C 1.286 177.334 176.094 -0.077 0.000 1.058 1030 V CA 4.108 66.332 62.300 -0.127 0.000 1.064 1030 V CB -0.313 31.443 31.823 -0.112 0.000 0.675 1030 V HN -0.437 7.547 8.190 -0.202 0.085 0.461 1031 D N -0.036 120.324 120.400 -0.066 0.000 2.123 1031 D HA -0.261 4.354 4.640 -0.041 0.000 0.200 1031 D C 1.807 178.078 176.300 -0.049 0.000 0.976 1031 D CA 3.133 57.105 54.000 -0.048 0.000 0.831 1031 D CB -1.022 39.755 40.800 -0.039 0.000 0.974 1031 D HN -0.447 7.732 8.370 -0.072 0.147 0.469 1032 A N 0.246 123.031 122.820 -0.058 0.000 1.858 1032 A HA -0.324 3.962 4.320 -0.056 0.000 0.216 1032 A C 1.860 179.404 177.584 -0.066 0.000 1.190 1032 A CA 3.078 55.077 52.037 -0.063 0.000 0.617 1032 A CB -0.735 18.223 19.000 -0.071 0.000 0.827 1032 A HN 0.080 8.192 8.150 -0.063 0.000 0.443 1033 K N -1.667 118.691 120.400 -0.071 0.000 2.103 1033 K HA -0.395 3.885 4.320 -0.067 0.000 0.207 1033 K C 2.291 178.871 176.600 -0.034 0.000 1.048 1033 K CA 3.372 59.623 56.287 -0.060 0.000 0.930 1033 K CB -0.073 32.386 32.500 -0.069 0.000 0.716 1033 K HN -0.060 8.142 8.250 -0.079 0.000 0.444 1034 N N -0.482 118.198 118.700 -0.033 0.000 2.106 1034 N HA -0.245 4.489 4.740 -0.009 0.000 0.188 1034 N C 1.930 177.435 175.510 -0.009 0.000 1.029 1034 N CA 3.311 56.351 53.050 -0.018 0.000 0.848 1034 N CB 0.149 38.623 38.487 -0.022 0.000 1.007 1034 N HN 0.053 8.296 8.380 -0.045 0.110 0.423 1035 L N 0.275 121.487 121.223 -0.018 0.000 2.093 1035 L HA -0.181 4.155 4.340 -0.006 0.000 0.208 1035 L C 1.633 178.503 176.870 0.000 0.000 1.085 1035 L CA 2.772 57.605 54.840 -0.011 0.000 0.755 1035 L CB -0.878 41.168 42.059 -0.021 0.000 0.904 1035 L HN -0.543 7.670 8.230 -0.028 0.000 0.435 1036 L N -1.420 119.793 121.223 -0.018 0.000 2.051 1036 L HA -0.390 3.921 4.340 -0.049 0.000 0.214 1036 L C 1.636 178.566 176.870 0.100 0.000 1.076 1036 L CA 3.552 58.380 54.840 -0.021 0.000 0.758 1036 L CB -0.276 41.723 42.059 -0.099 0.000 0.890 1036 L HN 0.652 8.749 8.230 -0.035 0.112 0.433 1037 D N -2.625 117.827 120.400 0.087 0.000 2.201 1037 D HA -0.092 4.660 4.640 0.187 0.000 0.209 1037 D C 2.218 178.560 176.300 0.070 0.000 0.961 1037 D CA 2.813 56.880 54.000 0.112 0.000 0.861 1037 D CB 0.522 41.367 40.800 0.075 0.000 0.997 1037 D HN -0.657 7.621 8.370 0.043 0.117 0.486 1038 V N -0.533 119.406 119.914 0.042 0.000 2.667 1038 V HA -0.415 3.719 4.120 0.024 0.000 0.252 1038 V C 1.716 177.827 176.094 0.029 0.000 1.065 1038 V CA 3.554 65.869 62.300 0.026 0.000 1.083 1038 V CB 0.136 31.965 31.823 0.010 0.000 0.692 1038 V HN 0.140 8.349 8.190 0.033 0.000 0.468 1039 I N 0.463 121.055 120.570 0.037 0.000 2.584 1039 I HA -0.197 4.303 4.170 0.030 -0.312 0.255 1039 I C 0.770 176.925 176.117 0.064 0.000 1.145 1039 I CA 2.199 63.523 61.300 0.040 0.000 1.462 1039 I CB 0.159 38.177 38.000 0.031 0.000 1.102 1039 I HN 0.792 8.897 8.210 0.036 0.126 0.433 1040 D N 0.969 121.431 120.400 0.102 0.000 2.158 1040 D HA -0.356 4.355 4.640 0.119 0.000 0.197 1040 D C 2.067 178.394 176.300 0.044 0.000 0.995 1040 D CA 3.531 57.596 54.000 0.107 0.000 0.846 1040 D CB -0.287 40.607 40.800 0.157 0.000 0.941 1040 D HN -0.419 7.918 8.370 0.118 0.103 0.456 1041 Q N -1.208 118.615 119.800 0.038 0.000 2.245 1041 Q HA -0.294 4.053 4.340 0.012 0.000 0.201 1041 Q C 2.197 178.210 176.000 0.021 0.000 0.955 1041 Q CA 2.256 58.071 55.803 0.021 0.000 0.870 1041 Q CB -0.061 28.688 28.738 0.018 0.000 0.945 1041 Q HN -0.049 8.100 8.270 0.049 0.151 0.461 1042 A N 1.734 124.570 122.820 0.027 0.000 1.859 1042 A HA -0.324 4.011 4.320 0.024 0.000 0.217 1042 A C 2.081 179.678 177.584 0.022 0.000 1.198 1042 A CA 3.069 55.121 52.037 0.025 0.000 0.629 1042 A CB -0.725 18.291 19.000 0.027 0.000 0.830 1042 A HN 0.122 8.156 8.150 0.031 0.134 0.446 1043 R N -2.747 117.768 120.500 0.024 0.000 2.152 1043 R HA -0.257 4.092 4.340 0.016 0.000 0.232 1043 R C 2.497 178.802 176.300 0.009 0.000 1.117 1043 R CA 2.343 58.454 56.100 0.018 0.000 0.981 1043 R CB -0.359 29.954 30.300 0.022 0.000 0.870 1043 R HN -0.287 8.003 8.270 0.032 0.000 0.451 1044 L N -1.165 120.062 121.223 0.007 0.000 2.240 1044 L HA -0.064 4.275 4.340 -0.002 0.000 0.211 1044 L C 1.225 178.098 176.870 0.006 0.000 1.106 1044 L CA 2.290 57.131 54.840 0.002 0.000 0.793 1044 L CB -0.395 41.662 42.059 -0.003 0.000 0.927 1044 L HN -0.325 7.796 8.230 0.012 0.116 0.446 1045 K N 0.047 120.453 120.400 0.010 0.000 2.097 1045 K HA -0.262 4.066 4.320 0.012 0.000 0.206 1045 K C 2.330 178.935 176.600 0.010 0.000 1.049 1045 K CA 2.581 58.876 56.287 0.013 0.000 0.933 1045 K CB -0.776 31.735 32.500 0.019 0.000 0.717 1045 K HN 0.532 8.539 8.250 0.013 0.250 0.442 1046 M N -0.555 119.049 119.600 0.007 0.000 2.132 1046 M HA -0.261 4.219 4.480 -0.001 0.000 0.263 1046 M C 1.227 177.527 176.300 -0.001 0.000 1.065 1046 M CA 2.387 57.688 55.300 0.002 0.000 1.122 1046 M CB -0.399 32.201 32.600 0.001 0.000 1.365 1046 M HN -0.546 7.644 8.290 0.009 0.106 0.411 1047 I N -0.909 119.663 120.570 0.002 0.000 2.361 1047 I HA -0.436 3.736 4.170 0.004 0.000 0.251 1047 I C 2.314 178.435 176.117 0.007 0.000 1.133 1047 I CA 2.389 63.691 61.300 0.004 0.000 1.413 1047 I CB -1.909 36.092 38.000 0.002 0.000 1.073 1047 I HN -0.465 7.675 8.210 0.003 0.072 0.424 1048 S N -1.675 114.030 115.700 0.007 0.000 2.419 1048 S HA -0.272 4.205 4.470 0.011 0.000 0.233 1048 S C 0.876 175.483 174.600 0.012 0.000 1.016 1048 S CA 3.006 61.212 58.200 0.010 0.000 0.974 1048 S CB -0.363 62.843 63.200 0.010 0.000 0.786 1048 S HN 0.157 8.241 8.310 0.006 0.230 0.492 1049 Q N -0.673 119.131 119.800 0.005 0.000 2.212 1049 Q HA -0.080 4.263 4.340 0.005 0.000 0.199 1049 Q C 1.194 177.195 176.000 0.001 0.000 0.950 1049 Q CA 2.162 57.964 55.803 -0.001 0.000 0.863 1049 Q CB 0.317 29.046 28.738 -0.015 0.000 0.944 1049 Q HN -0.471 7.647 8.270 0.003 0.153 0.465 1050 S N -1.184 114.519 115.700 0.005 0.000 2.496 1050 S HA -0.162 4.314 4.470 0.009 0.000 0.224 1050 S C 1.642 176.282 174.600 0.066 0.000 0.996 1050 S CA 2.113 60.328 58.200 0.025 0.000 0.927 1050 S CB 0.025 63.232 63.200 0.012 0.000 0.774 1050 S HN -0.392 7.823 8.310 0.003 0.097 0.524 1051 R N 2.145 122.671 120.500 0.044 0.000 2.082 1051 R HA -0.112 4.249 4.340 0.035 0.000 0.234 1051 R C -1.345 174.986 176.300 0.051 0.000 1.136 1051 R CA 3.646 59.770 56.100 0.039 0.000 0.935 1051 R CB -1.173 29.141 30.300 0.024 0.000 0.842 1051 R HN -0.283 7.848 8.270 0.029 0.156 0.430 1052 P HA 0.140 4.580 4.420 0.034 0.000 0.255 1052 P C -1.091 176.261 177.300 0.086 0.000 1.301 1052 P CA -0.104 63.029 63.100 0.055 0.000 0.817 1052 P CB -0.249 31.478 31.700 0.045 0.000 1.259 1053 H N 0.000 119.069 119.070 -0.001 0.000 2.539 1053 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 1053 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 1053 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 1053 H HN 0.000 8.178 8.280 0.165 0.200 0.496