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 3h6a_1_B DATA FIRST_RESID 988 DATA SEQUENCE MRDVVSFEQP EFSVSRGDQV ARIPVIRRVL DGGKSQVSYR TQDGTAQGNR DATA SEQUENCE DYIPVEGELL FQPGEAWKEL QVKLLELXXX XXLLRGRQVR RFHVQLSNPK DATA SEQUENCE FGAHLGQPHS TTIIIRDPDE 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 988 M HA 0.000 4.269 4.480 -0.351 0.000 0.227 988 M C 0.000 176.228 176.300 -0.121 0.000 1.140 988 M CA 0.000 55.124 55.300 -0.294 0.000 0.988 988 M CB 0.000 32.294 32.600 -0.510 0.000 1.302 989 R N -0.444 120.041 120.500 -0.024 0.000 2.828 989 R HA 0.211 4.617 4.340 0.014 -0.057 0.264 989 R C -0.931 175.444 176.300 0.125 0.000 1.022 989 R CA -1.045 55.084 56.100 0.049 0.000 1.021 989 R CB 2.128 32.456 30.300 0.048 0.000 1.163 989 R HN 0.206 8.476 8.270 0.000 0.000 0.494 990 D N -2.497 117.929 120.400 0.043 0.000 2.705 990 D HA -0.386 4.282 4.640 -0.058 -0.062 0.240 990 D C -1.108 175.187 176.300 -0.008 0.000 1.137 990 D CA 1.514 55.510 54.000 -0.007 0.000 0.677 990 D CB -1.712 39.091 40.800 0.005 0.000 1.049 990 D HN 0.112 8.378 8.370 0.017 0.114 0.427 991 V N -1.238 118.668 119.914 -0.013 0.000 2.385 991 V HA 0.093 4.425 4.120 0.057 -0.178 0.269 991 V C -0.458 175.596 176.094 -0.065 0.000 1.043 991 V CA 0.027 62.330 62.300 0.004 0.000 0.906 991 V CB 0.652 32.480 31.823 0.009 0.000 0.995 991 V HN -0.325 7.851 8.190 -0.023 0.000 0.467 992 V N 9.287 129.159 119.914 -0.070 0.000 2.435 992 V HA 0.799 5.031 4.120 -0.165 -0.211 0.290 992 V C -0.734 175.326 176.094 -0.056 0.000 1.030 992 V CA -1.501 60.728 62.300 -0.120 0.000 0.881 992 V CB 1.456 33.188 31.823 -0.152 0.000 0.983 992 V HN 0.891 9.062 8.190 -0.032 0.000 0.445 993 S N 4.506 120.171 115.700 -0.058 0.000 2.625 993 S HA 0.414 4.843 4.470 -0.068 0.000 0.271 993 S C -1.209 173.342 174.600 -0.082 0.000 1.161 993 S CA -1.351 56.822 58.200 -0.044 0.000 0.820 993 S CB 2.826 66.056 63.200 0.050 0.000 1.137 993 S HN 0.338 8.618 8.310 -0.050 0.000 0.470 994 F N -0.764 119.278 119.950 0.153 0.000 2.418 994 F HA 0.046 4.836 4.527 0.218 -0.132 0.341 994 F C 0.826 176.737 175.800 0.183 0.000 1.120 994 F CA 1.405 59.526 58.000 0.202 0.000 1.232 994 F CB 0.904 40.048 39.000 0.238 0.000 1.175 994 F HN 0.032 8.419 8.300 0.146 0.000 0.569 995 E N 1.353 121.833 120.200 0.468 0.000 2.150 995 E HA -0.266 4.194 4.350 0.183 0.000 0.193 995 E C -0.229 176.445 176.600 0.123 0.000 0.985 995 E CA 2.133 58.695 56.400 0.271 0.000 0.814 995 E CB 0.858 30.717 29.700 0.266 0.000 0.752 995 E HN -0.067 8.652 8.360 0.598 0.000 0.466 996 Q N -5.070 114.738 119.800 0.014 0.000 2.389 996 Q HA 0.314 4.524 4.340 -0.217 0.000 0.277 996 Q C -2.284 173.503 176.000 -0.355 0.000 1.082 996 Q CA -2.271 53.315 55.803 -0.362 0.000 0.810 996 Q CB 2.028 30.239 28.738 -0.878 0.000 1.374 996 Q HN -0.375 8.017 8.270 0.204 0.000 0.422 997 P HA 0.030 4.375 4.420 -0.125 0.000 0.231 997 P C -1.261 175.873 177.300 -0.277 0.000 1.168 997 P CA 0.621 63.604 63.100 -0.196 0.000 0.779 997 P CB 0.851 32.471 31.700 -0.134 0.000 0.844 998 E N -2.930 117.010 120.200 -0.434 0.000 2.314 998 E HA 0.588 4.970 4.350 -0.300 -0.212 0.272 998 E C -1.192 175.019 176.600 -0.649 0.000 0.884 998 E CA -1.285 54.878 56.400 -0.395 0.000 0.753 998 E CB 3.833 33.384 29.700 -0.248 0.000 1.213 998 E HN -0.558 7.473 8.360 -0.506 0.026 0.432 999 F N 1.688 121.531 119.950 -0.178 0.000 2.551 999 F HA 0.270 4.733 4.527 -0.107 0.000 0.316 999 F C -1.000 174.712 175.800 -0.147 0.000 1.089 999 F CA -1.456 56.458 58.000 -0.144 0.000 0.915 999 F CB 3.982 42.890 39.000 -0.152 0.000 1.186 999 F HN 0.411 8.661 8.300 -0.084 0.000 0.456 1000 S N 3.626 119.372 115.700 0.077 0.000 2.489 1000 S HA 0.707 5.334 4.470 -0.011 -0.163 0.291 1000 S C -0.547 174.074 174.600 0.035 0.000 1.151 1000 S CA -1.011 57.201 58.200 0.020 0.000 1.082 1000 S CB 0.858 64.059 63.200 0.001 0.000 1.019 1000 S HN 0.125 8.492 8.310 0.096 0.000 0.492 1001 V N -0.891 119.033 119.914 0.016 0.000 3.160 1001 V HA 0.501 4.637 4.120 0.028 0.000 0.310 1001 V C -1.914 174.196 176.094 0.028 0.000 1.181 1001 V CA -2.721 59.594 62.300 0.026 0.000 1.047 1001 V CB 3.875 35.717 31.823 0.032 0.000 1.068 1001 V HN 0.827 9.019 8.190 0.003 0.000 0.441 1002 S N -0.867 114.853 115.700 0.032 0.000 2.565 1002 S HA 0.709 5.393 4.470 0.029 -0.197 0.290 1002 S C 1.090 175.716 174.600 0.042 0.000 1.150 1002 S CA -1.919 56.300 58.200 0.032 0.000 1.058 1002 S CB 2.323 65.538 63.200 0.025 0.000 1.032 1002 S HN 0.014 8.669 8.310 0.033 -0.325 0.510 1003 R N 6.770 127.295 120.500 0.042 0.000 2.117 1003 R HA -0.327 4.051 4.340 0.063 0.000 0.243 1003 R C 1.045 177.372 176.300 0.045 0.000 1.143 1003 R CA 3.266 59.395 56.100 0.049 0.000 0.968 1003 R CB 0.118 30.442 30.300 0.040 0.000 0.863 1003 R HN 0.059 8.351 8.270 0.036 0.000 0.444 1004 G N -5.495 103.325 108.800 0.035 0.000 3.189 1004 G HA2 0.092 4.235 3.960 0.029 0.000 0.225 1004 G HA3 0.092 4.067 3.960 0.024 0.000 0.225 1004 G C -0.206 174.712 174.900 0.029 0.000 1.159 1004 G CA -0.334 44.784 45.100 0.029 0.000 0.763 1004 G HN -0.068 8.212 8.290 0.032 0.030 0.549 1005 D N 1.162 121.584 120.400 0.036 0.000 2.351 1005 D HA -0.116 4.541 4.640 0.028 0.000 0.216 1005 D C 1.014 177.334 176.300 0.033 0.000 0.968 1005 D CA 1.487 55.507 54.000 0.034 0.000 0.899 1005 D CB 0.041 40.864 40.800 0.038 0.000 0.907 1005 D HN -0.365 7.867 8.370 0.040 0.162 0.514 1006 Q N -7.304 112.518 119.800 0.036 0.000 2.905 1006 Q HA -0.426 3.933 4.340 0.032 0.000 0.188 1006 Q C -0.911 175.113 176.000 0.041 0.000 2.676 1006 Q CA 2.576 58.399 55.803 0.033 0.000 0.553 1006 Q CB -1.005 27.748 28.738 0.024 0.000 0.513 1006 Q HN 0.616 8.860 8.270 0.039 0.049 0.638 1007 V N -7.736 112.203 119.914 0.042 0.000 2.888 1007 V HA 0.688 5.001 4.120 0.060 -0.157 0.309 1007 V C -1.756 174.367 176.094 0.047 0.000 1.114 1007 V CA -2.826 59.503 62.300 0.047 0.000 0.940 1007 V CB 3.614 35.456 31.823 0.031 0.000 1.021 1007 V HN -0.400 7.731 8.190 0.037 0.082 0.426 1008 A N 3.995 126.853 122.820 0.063 0.000 2.274 1008 A HA 0.419 4.746 4.320 0.011 0.000 0.309 1008 A C -1.153 176.415 177.584 -0.026 0.000 1.226 1008 A CA -1.192 50.862 52.037 0.027 0.000 0.853 1008 A CB 1.897 20.942 19.000 0.075 0.000 1.146 1008 A HN 0.600 8.802 8.150 0.088 0.000 0.518 1009 R N 2.908 123.364 120.500 -0.073 0.000 2.265 1009 R HA 0.491 4.946 4.340 -0.067 -0.155 0.328 1009 R C -0.835 175.329 176.300 -0.226 0.000 0.969 1009 R CA -0.837 55.209 56.100 -0.091 0.000 0.832 1009 R CB 1.266 31.546 30.300 -0.035 0.000 1.139 1009 R HN 0.354 8.581 8.270 -0.073 0.000 0.457 1010 I N 4.917 125.349 120.570 -0.229 0.000 2.420 1010 I HA 0.505 4.162 4.170 -0.855 0.000 0.282 1010 I C -2.481 173.537 176.117 -0.165 0.000 1.019 1010 I CA -3.238 57.800 61.300 -0.437 0.000 1.130 1010 I CB 2.953 40.762 38.000 -0.317 0.000 1.262 1010 I HN 0.655 8.782 8.210 -0.140 0.000 0.454 1011 P HA 0.417 5.181 4.420 0.281 -0.176 0.281 1011 P C -1.135 176.343 177.300 0.297 0.000 1.252 1011 P CA -0.986 62.227 63.100 0.189 0.000 0.778 1011 P CB 0.373 32.181 31.700 0.180 0.000 0.895 1012 V N 3.422 123.508 119.914 0.288 0.000 2.448 1012 V HA 0.499 4.850 4.120 0.155 -0.138 0.295 1012 V C -0.620 175.677 176.094 0.340 0.000 1.025 1012 V CA -1.374 61.054 62.300 0.213 0.000 0.859 1012 V CB 2.232 34.107 31.823 0.087 0.000 0.988 1012 V HN 0.362 8.731 8.190 0.299 0.000 0.431 1013 I N 1.389 122.098 120.570 0.233 0.000 2.607 1013 I HA 0.743 5.256 4.170 0.346 -0.135 0.305 1013 I C -2.242 173.898 176.117 0.037 0.000 0.995 1013 I CA -2.877 58.552 61.300 0.216 0.000 1.148 1013 I CB 3.295 41.380 38.000 0.143 0.000 1.323 1013 I HN 0.731 9.036 8.210 0.157 0.000 0.461 1014 R N 3.842 124.315 120.500 -0.044 0.000 2.480 1014 R HA 0.659 5.050 4.340 -0.256 -0.204 0.306 1014 R C -1.159 175.086 176.300 -0.091 0.000 0.958 1014 R CA -1.387 54.562 56.100 -0.253 0.000 0.861 1014 R CB 3.289 33.174 30.300 -0.691 0.000 1.171 1014 R HN 0.110 8.425 8.270 0.075 0.000 0.445 1015 R N 4.754 125.212 120.500 -0.070 0.000 2.873 1015 R HA 0.318 4.652 4.340 -0.010 0.000 0.264 1015 R C -0.719 175.566 176.300 -0.025 0.000 1.026 1015 R CA -1.712 54.372 56.100 -0.026 0.000 1.002 1015 R CB 2.664 32.958 30.300 -0.011 0.000 1.174 1015 R HN 0.352 8.572 8.270 -0.083 0.000 0.488 1016 V N -2.034 117.874 119.914 -0.010 0.000 5.949 1016 V HA -0.384 3.735 4.120 -0.002 0.000 0.287 1016 V C -1.596 174.497 176.094 -0.003 0.000 0.603 1016 V CA 0.081 62.378 62.300 -0.005 0.000 0.608 1016 V CB -1.749 30.069 31.823 -0.008 0.000 0.259 1016 V HN 0.505 8.692 8.190 -0.004 0.000 0.742 1017 L N 1.060 122.282 121.223 -0.002 0.000 2.462 1017 L HA -0.066 4.480 4.340 -0.010 -0.212 0.272 1017 L C 0.982 177.858 176.870 0.010 0.000 1.166 1017 L CA 0.402 55.242 54.840 0.000 0.000 0.880 1017 L CB -0.168 41.896 42.059 0.008 0.000 1.142 1017 L HN -0.237 7.994 8.230 0.002 0.000 0.473 1018 D N 4.178 124.587 120.400 0.015 0.000 2.333 1018 D HA 0.002 4.653 4.640 0.018 0.000 0.208 1018 D C 0.773 177.084 176.300 0.019 0.000 0.984 1018 D CA 0.019 54.031 54.000 0.021 0.000 0.873 1018 D CB 0.659 41.478 40.800 0.031 0.000 0.935 1018 D HN 0.117 8.891 8.370 0.015 -0.395 0.521 1019 G N -2.787 106.024 108.800 0.019 0.000 2.296 1019 G HA2 -0.202 3.769 3.960 0.018 0.000 0.188 1019 G HA3 -0.202 3.766 3.960 0.015 0.000 0.188 1019 G C -0.466 174.443 174.900 0.016 0.000 1.000 1019 G CA -0.116 44.994 45.100 0.017 0.000 0.672 1019 G HN 0.124 8.426 8.290 0.019 0.000 0.483 1020 G N 0.178 108.989 108.800 0.019 0.000 2.938 1020 G HA2 0.259 4.221 3.960 0.002 0.000 0.258 1020 G HA3 0.259 4.224 3.960 0.008 0.000 0.258 1020 G C -1.973 172.945 174.900 0.029 0.000 1.356 1020 G CA -1.644 43.464 45.100 0.012 0.000 1.052 1020 G HN -0.274 8.030 8.290 0.023 0.000 0.550 1021 K N -1.900 118.508 120.400 0.013 0.000 2.107 1021 K HA 0.369 4.881 4.320 0.091 -0.137 0.251 1021 K C -1.337 175.356 176.600 0.156 0.000 1.012 1021 K CA -0.311 56.011 56.287 0.057 0.000 0.920 1021 K CB 1.180 33.651 32.500 -0.048 0.000 1.033 1021 K HN 0.021 8.255 8.250 -0.027 0.000 0.478 1022 S N -0.925 114.927 115.700 0.254 0.000 2.546 1022 S HA 0.456 5.106 4.470 0.301 0.000 0.274 1022 S C -2.186 172.653 174.600 0.397 0.000 1.121 1022 S CA -1.526 56.842 58.200 0.280 0.000 0.887 1022 S CB 4.122 67.365 63.200 0.072 0.000 1.094 1022 S HN -0.198 8.282 8.310 0.284 0.000 0.474 1023 Q N 2.700 122.673 119.800 0.288 0.000 2.359 1023 Q HA 1.001 5.745 4.340 0.311 -0.217 0.274 1023 Q C -2.081 173.976 176.000 0.094 0.000 1.074 1023 Q CA -1.560 54.377 55.803 0.224 0.000 0.810 1023 Q CB 4.553 33.389 28.738 0.162 0.000 1.342 1023 Q HN -0.112 8.262 8.270 0.173 0.000 0.427 1024 V N -1.703 118.296 119.914 0.142 0.000 3.102 1024 V HA 0.754 5.204 4.120 0.023 -0.316 0.312 1024 V C -1.919 174.241 176.094 0.110 0.000 1.135 1024 V CA -3.339 59.014 62.300 0.088 0.000 1.022 1024 V CB 3.611 35.497 31.823 0.105 0.000 1.056 1024 V HN 0.178 8.489 8.190 0.202 0.000 0.436 1025 S N 0.850 116.594 115.700 0.075 0.000 2.654 1025 S HA 0.788 5.440 4.470 0.070 -0.141 0.283 1025 S C -0.875 173.826 174.600 0.168 0.000 1.180 1025 S CA -0.795 57.448 58.200 0.071 0.000 1.021 1025 S CB 1.955 65.152 63.200 -0.005 0.000 1.018 1025 S HN 0.277 8.613 8.310 0.043 0.000 0.532 1026 Y N -2.196 118.152 120.300 0.080 0.000 2.562 1026 Y HA 1.098 5.975 4.550 0.153 -0.236 0.345 1026 Y C -2.631 173.349 175.900 0.134 0.000 1.045 1026 Y CA -2.625 55.556 58.100 0.134 0.000 1.028 1026 Y CB 4.020 42.578 38.460 0.162 0.000 1.297 1026 Y HN 0.581 8.752 8.280 -0.181 0.000 0.463 1027 R N -2.225 118.427 120.500 0.253 0.000 2.663 1027 R HA 0.695 5.232 4.340 0.071 -0.155 0.267 1027 R C -0.805 175.669 176.300 0.290 0.000 1.038 1027 R CA -1.211 54.985 56.100 0.160 0.000 0.886 1027 R CB 3.990 34.327 30.300 0.062 0.000 1.249 1027 R HN 0.185 8.675 8.270 0.365 0.000 0.463 1028 T N -0.669 114.053 114.554 0.279 0.000 2.828 1028 T HA 0.238 4.934 4.350 0.301 -0.166 0.290 1028 T C 0.031 174.890 174.700 0.265 0.000 1.019 1028 T CA -1.011 61.262 62.100 0.288 0.000 1.031 1028 T CB 1.028 70.072 68.868 0.295 0.000 1.001 1028 T HN 0.129 8.523 8.240 0.255 0.000 0.531 1029 Q N 1.433 121.411 119.800 0.296 0.000 2.284 1029 Q HA 0.290 4.783 4.340 0.255 0.000 0.269 1029 Q C -2.153 174.069 176.000 0.370 0.000 1.026 1029 Q CA -1.182 54.794 55.803 0.287 0.000 0.831 1029 Q CB 3.823 32.697 28.738 0.226 0.000 1.322 1029 Q HN 0.355 8.814 8.270 0.314 0.000 0.419 1030 D N 4.570 125.185 120.400 0.358 0.000 2.506 1030 D HA -0.085 4.956 4.640 0.481 -0.112 0.234 1030 D C -0.034 176.501 176.300 0.391 0.000 1.143 1030 D CA 1.377 55.602 54.000 0.376 0.000 0.871 1030 D CB 0.425 41.373 40.800 0.246 0.000 1.190 1030 D HN 0.311 8.859 8.370 0.297 0.000 0.459 1031 G N 1.298 110.315 108.800 0.363 0.000 3.414 1031 G HA2 0.595 4.787 3.960 0.386 0.000 0.189 1031 G HA3 0.595 4.856 3.960 0.279 -0.133 0.189 1031 G C -0.177 174.848 174.900 0.208 0.000 1.329 1031 G CA 0.149 45.446 45.100 0.329 0.000 0.851 1031 G HN -0.238 8.259 8.290 0.344 0.000 0.671 1032 T N -1.928 112.718 114.554 0.153 0.000 2.995 1032 T HA -0.185 4.231 4.350 0.109 0.000 0.269 1032 T C 0.376 175.155 174.700 0.132 0.000 1.091 1032 T CA 1.110 63.279 62.100 0.116 0.000 1.128 1032 T CB 0.565 69.482 68.868 0.080 0.000 0.891 1032 T HN -0.439 7.882 8.240 0.135 0.000 0.492 1033 A N 0.928 123.857 122.820 0.182 0.000 2.331 1033 A HA 0.151 4.745 4.320 0.194 -0.158 0.283 1033 A C -2.096 175.691 177.584 0.338 0.000 1.142 1033 A CA -0.976 51.215 52.037 0.256 0.000 0.812 1033 A CB 1.454 20.678 19.000 0.374 0.000 1.074 1033 A HN -0.409 7.769 8.150 0.174 0.077 0.497 1034 Q N 1.496 121.426 119.800 0.216 0.000 2.375 1034 Q HA 0.216 4.842 4.340 0.183 -0.177 0.271 1034 Q C -0.232 175.583 176.000 -0.308 0.000 1.074 1034 Q CA -1.953 53.894 55.803 0.074 0.000 0.808 1034 Q CB 4.964 33.718 28.738 0.026 0.000 1.327 1034 Q HN 0.296 8.978 8.270 0.150 -0.322 0.441 1035 G N 0.807 109.287 108.800 -0.534 0.000 2.353 1035 G HA2 -0.309 2.913 3.960 -1.514 0.000 0.239 1035 G HA3 -0.309 3.268 3.960 -0.639 0.000 0.239 1035 G C -0.232 174.404 174.900 -0.439 0.000 1.295 1035 G CA 0.760 45.357 45.100 -0.838 0.000 0.884 1035 G HN 0.142 8.694 8.290 -0.292 -0.438 0.537 1036 N N 2.295 120.736 118.700 -0.431 0.000 2.936 1036 N HA -0.452 4.158 4.740 -0.215 0.000 0.236 1036 N C -0.572 174.838 175.510 -0.167 0.000 0.930 1036 N CA 1.662 54.571 53.050 -0.234 0.000 0.966 1036 N CB -0.053 38.339 38.487 -0.159 0.000 1.090 1036 N HN -0.097 7.954 8.380 -0.549 0.000 0.592 1037 R N -2.191 118.201 120.500 -0.180 0.000 2.144 1037 R HA 0.031 4.327 4.340 -0.073 0.000 0.195 1037 R C -0.163 176.098 176.300 -0.065 0.000 1.077 1037 R CA 2.200 58.244 56.100 -0.092 0.000 1.120 1037 R CB 1.474 31.740 30.300 -0.057 0.000 1.060 1037 R HN -0.468 7.575 8.270 -0.248 0.079 0.520 1038 D N -5.053 115.304 120.400 -0.071 0.000 2.422 1038 D HA 0.312 4.978 4.640 0.044 0.000 0.218 1038 D C -0.750 175.591 176.300 0.067 0.000 1.047 1038 D CA 1.489 55.514 54.000 0.043 0.000 0.885 1038 D CB 3.565 44.459 40.800 0.157 0.000 1.035 1038 D HN -0.234 8.054 8.370 -0.136 0.000 0.502 1039 Y N -6.446 113.735 120.300 -0.198 0.000 2.656 1039 Y HA 0.511 5.038 4.550 -0.194 -0.094 0.334 1039 Y C -3.075 172.682 175.900 -0.239 0.000 1.179 1039 Y CA -1.649 56.275 58.100 -0.293 0.000 1.050 1039 Y CB 1.864 39.883 38.460 -0.734 0.000 1.308 1039 Y HN -0.865 7.183 8.280 -0.386 0.000 0.456 1040 I N 1.295 121.782 120.570 -0.139 0.000 2.304 1040 I HA 0.271 4.271 4.170 -0.283 0.000 0.291 1040 I C -1.892 174.196 176.117 -0.048 0.000 1.018 1040 I CA -2.887 58.311 61.300 -0.169 0.000 1.260 1040 I CB 0.162 38.132 38.000 -0.050 0.000 1.390 1040 I HN -0.055 8.164 8.210 0.015 0.000 0.475 1041 P HA 0.016 4.623 4.420 0.311 0.000 0.269 1041 P C -1.722 175.637 177.300 0.098 0.000 1.209 1041 P CA -0.418 62.727 63.100 0.076 0.000 0.776 1041 P CB 0.430 32.118 31.700 -0.019 0.000 0.876 1042 V N 1.610 121.621 119.914 0.160 0.000 3.120 1042 V HA 0.409 4.573 4.120 0.074 0.000 0.303 1042 V C -2.860 173.285 176.094 0.086 0.000 1.238 1042 V CA -1.939 60.439 62.300 0.130 0.000 1.008 1042 V CB 2.764 34.704 31.823 0.196 0.000 1.064 1042 V HN 0.014 8.332 8.190 0.214 0.000 0.434 1043 E N 3.485 123.638 120.200 -0.079 0.000 2.372 1043 E HA 0.718 4.838 4.350 -0.588 -0.123 0.279 1043 E C -2.044 174.238 176.600 -0.530 0.000 0.946 1043 E CA -1.540 54.635 56.400 -0.375 0.000 0.769 1043 E CB 3.769 33.354 29.700 -0.192 0.000 1.230 1043 E HN -0.344 7.980 8.360 -0.059 0.000 0.442 1044 G N -1.023 107.179 108.800 -0.997 0.000 2.435 1044 G HA2 -0.004 3.787 3.960 -0.282 0.000 0.296 1044 G HA3 -0.004 3.748 3.960 -0.348 0.000 0.296 1044 G C -2.754 171.932 174.900 -0.357 0.000 1.240 1044 G CA 0.609 45.397 45.100 -0.520 0.000 0.872 1044 G HN -0.082 7.353 8.290 -1.425 0.000 0.480 1045 E N -0.819 119.390 120.200 0.014 0.000 2.244 1045 E HA 0.650 5.209 4.350 0.118 -0.138 0.266 1045 E C -0.827 175.916 176.600 0.238 0.000 0.914 1045 E CA -1.785 54.690 56.400 0.125 0.000 0.794 1045 E CB 3.055 32.795 29.700 0.066 0.000 1.210 1045 E HN -0.017 8.379 8.360 0.059 0.000 0.414 1046 L N 3.306 124.647 121.223 0.196 0.000 2.343 1046 L HA 0.317 4.653 4.340 -0.006 0.000 0.278 1046 L C -1.893 174.995 176.870 0.030 0.000 0.996 1046 L CA -0.881 53.987 54.840 0.047 0.000 0.831 1046 L CB 2.287 44.340 42.059 -0.010 0.000 1.232 1046 L HN 0.663 9.012 8.230 0.198 0.000 0.413 1047 L N 5.039 126.235 121.223 -0.045 0.000 2.295 1047 L HA 0.488 5.085 4.340 0.186 -0.146 0.281 1047 L C -1.725 175.109 176.870 -0.060 0.000 1.018 1047 L CA -1.372 53.501 54.840 0.055 0.000 0.841 1047 L CB 1.691 43.797 42.059 0.079 0.000 1.218 1047 L HN 0.191 8.364 8.230 -0.095 0.000 0.424 1048 F N 6.465 126.441 119.950 0.043 0.000 2.438 1048 F HA 0.335 5.068 4.527 -0.007 -0.210 0.356 1048 F C 0.139 175.945 175.800 0.011 0.000 1.099 1048 F CA -0.589 57.421 58.000 0.016 0.000 1.185 1048 F CB 0.769 39.785 39.000 0.026 0.000 1.115 1048 F HN 0.506 9.103 8.300 0.495 0.000 0.526 1049 Q N 3.962 123.841 119.800 0.132 0.000 2.249 1049 Q HA 0.329 4.703 4.340 0.057 0.000 0.226 1049 Q C -1.965 174.086 176.000 0.086 0.000 0.983 1049 Q CA -2.027 53.818 55.803 0.071 0.000 0.930 1049 Q CB -0.216 28.531 28.738 0.015 0.000 1.193 1049 Q HN -0.127 8.452 8.270 0.083 -0.259 0.508 1050 P HA -0.318 4.130 4.420 0.048 0.000 0.264 1050 P C 0.439 177.769 177.300 0.049 0.000 1.183 1050 P CA 1.085 64.210 63.100 0.042 0.000 0.763 1050 P CB -0.076 31.635 31.700 0.018 0.000 0.807 1051 G N 2.988 111.821 108.800 0.056 0.000 2.253 1051 G HA2 -0.452 3.541 3.960 0.054 0.000 0.251 1051 G HA3 -0.452 3.537 3.960 0.048 0.000 0.251 1051 G C -0.371 174.582 174.900 0.087 0.000 0.998 1051 G CA -0.042 45.093 45.100 0.059 0.000 0.621 1051 G HN 0.379 8.702 8.290 0.054 0.000 0.524 1052 E N 1.508 121.780 120.200 0.120 0.000 2.324 1052 E HA -0.040 4.375 4.350 0.108 0.000 0.271 1052 E C -0.901 175.850 176.600 0.252 0.000 1.028 1052 E CA -0.221 56.280 56.400 0.167 0.000 0.890 1052 E CB 0.620 30.432 29.700 0.187 0.000 1.004 1052 E HN -0.586 7.784 8.360 0.125 0.066 0.431 1053 A N 5.954 128.927 122.820 0.256 0.000 2.288 1053 A HA 0.206 4.645 4.320 0.199 0.000 0.216 1053 A C -1.568 176.308 177.584 0.486 0.000 1.199 1053 A CA 0.597 52.812 52.037 0.296 0.000 0.891 1053 A CB 1.632 20.794 19.000 0.269 0.000 0.923 1053 A HN 0.600 8.887 8.150 0.228 0.000 0.500 1054 W N -5.502 115.940 121.300 0.236 0.000 3.153 1054 W HA 0.871 5.912 4.660 0.358 -0.167 0.316 1054 W C -2.548 174.055 176.519 0.139 0.000 1.255 1054 W CA -1.688 55.801 57.345 0.241 0.000 1.192 1054 W CB 1.518 31.055 29.460 0.127 0.000 1.400 1054 W HN -0.702 7.642 8.180 0.272 0.000 0.568 1055 K N -0.775 119.665 120.400 0.067 0.000 2.443 1055 K HA 0.332 4.317 4.320 -0.558 0.000 0.251 1055 K C -2.087 174.469 176.600 -0.073 0.000 0.972 1055 K CA -1.534 54.575 56.287 -0.297 0.000 0.833 1055 K CB 4.475 36.708 32.500 -0.445 0.000 1.317 1055 K HN 0.318 8.758 8.250 0.317 0.000 0.441 1056 E N 2.378 122.472 120.200 -0.177 0.000 2.145 1056 E HA 0.288 4.815 4.350 0.071 -0.134 0.270 1056 E C -0.849 175.685 176.600 -0.110 0.000 0.906 1056 E CA -1.386 54.993 56.400 -0.036 0.000 0.761 1056 E CB 1.666 31.363 29.700 -0.004 0.000 1.116 1056 E HN 0.186 8.374 8.360 -0.286 0.000 0.408 1057 L N 6.671 127.829 121.223 -0.109 0.000 2.350 1057 L HA 0.226 4.433 4.340 -0.222 0.000 0.275 1057 L C -0.866 175.945 176.870 -0.099 0.000 1.099 1057 L CA -0.457 54.277 54.840 -0.177 0.000 0.808 1057 L CB 1.340 43.250 42.059 -0.248 0.000 1.149 1057 L HN 0.531 8.720 8.230 -0.068 0.000 0.442 1058 Q N 1.534 121.294 119.800 -0.068 0.000 2.322 1058 Q HA 0.694 5.246 4.340 -0.016 -0.221 0.265 1058 Q C -0.853 175.171 176.000 0.040 0.000 0.985 1058 Q CA -1.147 54.649 55.803 -0.012 0.000 0.849 1058 Q CB 2.450 31.185 28.738 -0.005 0.000 1.274 1058 Q HN 0.291 8.515 8.270 -0.077 0.000 0.449 1059 V N 4.697 124.656 119.914 0.074 0.000 2.495 1059 V HA 0.265 4.462 4.120 0.128 0.000 0.298 1059 V C -1.217 174.942 176.094 0.108 0.000 1.031 1059 V CA -1.440 60.936 62.300 0.126 0.000 0.871 1059 V CB 2.559 34.505 31.823 0.206 0.000 0.988 1059 V HN 0.154 8.383 8.190 0.065 0.000 0.432 1060 K N 6.552 127.005 120.400 0.089 0.000 2.270 1060 K HA 0.115 4.610 4.320 0.062 -0.138 0.276 1060 K C -0.511 176.134 176.600 0.075 0.000 1.023 1060 K CA 0.294 56.621 56.287 0.066 0.000 0.955 1060 K CB 0.926 33.450 32.500 0.040 0.000 0.975 1060 K HN 0.439 8.743 8.250 0.090 0.000 0.471 1061 L N 1.086 122.352 121.223 0.072 0.000 2.352 1061 L HA 0.247 4.649 4.340 0.103 0.000 0.269 1061 L C -0.709 176.187 176.870 0.044 0.000 1.034 1061 L CA -1.253 53.637 54.840 0.084 0.000 0.806 1061 L CB 2.009 44.130 42.059 0.103 0.000 1.244 1061 L HN -0.015 8.139 8.230 0.063 0.114 0.447 1062 L N -0.271 120.974 121.223 0.037 0.000 2.362 1062 L HA 0.364 4.708 4.340 0.006 0.000 0.271 1062 L C -0.745 176.137 176.870 0.020 0.000 1.002 1062 L CA -1.220 53.625 54.840 0.010 0.000 0.818 1062 L CB 2.939 44.983 42.059 -0.026 0.000 1.298 1062 L HN -0.125 8.049 8.230 0.054 0.089 0.420 1063 E N 1.777 121.985 120.200 0.013 0.000 2.266 1063 E HA 0.144 4.507 4.350 0.022 0.000 0.277 1063 E C -0.043 176.561 176.600 0.008 0.000 1.018 1063 E CA -0.266 56.143 56.400 0.015 0.000 0.840 1063 E CB 0.732 30.440 29.700 0.013 0.000 1.082 1063 E HN 0.075 8.440 8.360 0.008 0.000 0.395 1071 L N -0.283 120.945 121.223 0.007 0.000 2.529 1071 L HA 0.087 4.432 4.340 0.008 0.000 0.223 1071 L C -0.599 176.276 176.870 0.009 0.000 1.113 1071 L CA 0.298 55.143 54.840 0.008 0.000 0.861 1071 L CB -0.283 41.782 42.059 0.010 0.000 1.012 1071 L HN -0.108 8.126 8.230 0.007 0.000 0.461 1072 R N -0.036 120.469 120.500 0.008 0.000 2.538 1072 R HA -0.325 4.021 4.340 0.010 0.000 0.282 1072 R C 0.824 177.129 176.300 0.008 0.000 1.009 1072 R CA 1.133 57.239 56.100 0.009 0.000 1.063 1072 R CB -0.297 30.008 30.300 0.008 0.000 0.945 1072 R HN -0.325 7.905 8.270 0.008 0.045 0.414 1073 G N 3.582 112.388 108.800 0.009 0.000 2.195 1073 G HA2 -0.286 3.679 3.960 0.009 0.000 0.246 1073 G HA3 -0.286 3.678 3.960 0.007 0.000 0.246 1073 G C -0.154 174.751 174.900 0.008 0.000 0.984 1073 G CA 0.237 45.342 45.100 0.008 0.000 0.633 1073 G HN 0.253 8.787 8.290 0.011 -0.238 0.525 1074 R N -1.359 119.146 120.500 0.009 0.000 2.563 1074 R HA 0.164 4.508 4.340 0.007 0.000 0.443 1074 R C -1.890 174.416 176.300 0.010 0.000 0.956 1074 R CA -0.727 55.378 56.100 0.008 0.000 1.141 1074 R CB 1.113 31.417 30.300 0.006 0.000 1.553 1074 R HN -0.371 7.841 8.270 0.009 0.064 0.577 1075 Q N 1.635 121.443 119.800 0.013 0.000 2.257 1075 Q HA 0.093 4.443 4.340 0.017 0.000 0.255 1075 Q C -1.734 174.278 176.000 0.019 0.000 0.920 1075 Q CA -0.588 55.225 55.803 0.017 0.000 0.927 1075 Q CB 1.899 30.649 28.738 0.020 0.000 1.229 1075 Q HN -0.561 7.971 8.270 0.014 -0.254 0.433 1076 V N 6.073 125.999 119.914 0.020 0.000 2.623 1076 V HA 0.640 4.962 4.120 0.019 -0.190 0.304 1076 V C -0.688 175.422 176.094 0.027 0.000 1.054 1076 V CA -1.312 60.999 62.300 0.019 0.000 0.882 1076 V CB 2.572 34.400 31.823 0.008 0.000 1.002 1076 V HN 0.358 8.560 8.190 0.021 0.000 0.424 1077 R N 5.167 125.689 120.500 0.036 0.000 2.774 1077 R HA 0.630 4.998 4.340 0.045 0.000 0.272 1077 R C -2.403 173.921 176.300 0.040 0.000 1.000 1077 R CA -1.489 54.642 56.100 0.053 0.000 0.906 1077 R CB 5.054 35.407 30.300 0.088 0.000 1.227 1077 R HN 0.028 8.320 8.270 0.036 0.000 0.468 1078 R N -1.359 119.156 120.500 0.026 0.000 2.626 1078 R HA 1.050 5.492 4.340 -0.099 -0.161 0.274 1078 R C -1.921 174.300 176.300 -0.131 0.000 1.031 1078 R CA -1.419 54.621 56.100 -0.100 0.000 0.898 1078 R CB 3.749 33.933 30.300 -0.192 0.000 1.222 1078 R HN 0.643 9.000 8.270 0.047 -0.059 0.455 1079 F N -2.191 117.516 119.950 -0.406 0.000 2.679 1079 F HA 0.442 4.772 4.527 -0.456 -0.076 0.341 1079 F C -2.656 172.686 175.800 -0.763 0.000 1.095 1079 F CA -2.143 55.538 58.000 -0.532 0.000 1.004 1079 F CB 2.601 41.252 39.000 -0.582 0.000 1.388 1079 F HN 0.349 8.252 8.300 -0.662 0.000 0.505 1080 H N -3.290 115.785 119.070 0.007 0.000 2.747 1080 H HA 0.812 5.401 4.556 -0.237 -0.176 0.371 1080 H C -0.723 174.615 175.328 0.017 0.000 1.161 1080 H CA -1.472 54.526 56.048 -0.084 0.000 1.167 1080 H CB 4.151 33.909 29.762 -0.007 0.000 1.732 1080 H HN 0.172 8.574 8.280 0.204 0.000 0.544 1081 V N 0.424 120.355 119.914 0.028 0.000 2.588 1081 V HA 0.487 4.933 4.120 0.243 -0.180 0.304 1081 V C -1.641 174.595 176.094 0.238 0.000 1.042 1081 V CA -1.414 60.962 62.300 0.126 0.000 0.877 1081 V CB 2.761 34.596 31.823 0.019 0.000 0.996 1081 V HN 0.202 8.334 8.190 -0.097 0.000 0.425 1082 Q N 4.405 124.438 119.800 0.389 0.000 2.353 1082 Q HA 0.567 5.204 4.340 0.494 0.000 0.268 1082 Q C -1.072 175.193 176.000 0.440 0.000 1.045 1082 Q CA -1.658 54.400 55.803 0.426 0.000 0.811 1082 Q CB 3.774 32.679 28.738 0.277 0.000 1.305 1082 Q HN 0.420 8.912 8.270 0.371 0.000 0.447 1083 L N 3.136 124.599 121.223 0.401 0.000 2.343 1083 L HA 0.770 5.444 4.340 0.230 -0.196 0.275 1083 L C -0.201 176.753 176.870 0.140 0.000 1.056 1083 L CA -0.645 54.325 54.840 0.218 0.000 0.804 1083 L CB 1.404 43.509 42.059 0.076 0.000 1.203 1083 L HN 0.184 8.695 8.230 0.468 0.000 0.440 1084 S N 1.006 116.756 115.700 0.083 0.000 2.727 1084 S HA 0.252 4.719 4.470 -0.005 0.000 0.278 1084 S C -1.613 172.983 174.600 -0.006 0.000 1.186 1084 S CA -0.845 57.368 58.200 0.022 0.000 0.836 1084 S CB 2.459 65.675 63.200 0.026 0.000 1.186 1084 S HN 0.544 8.909 8.310 0.093 0.000 0.499 1085 N N -1.523 117.154 118.700 -0.037 0.000 2.714 1085 N HA -0.186 4.510 4.740 -0.074 0.000 0.253 1085 N C -2.174 173.281 175.510 -0.091 0.000 1.024 1085 N CA 0.294 53.306 53.050 -0.064 0.000 0.726 1085 N CB -1.733 36.720 38.487 -0.056 0.000 0.908 1085 N HN 0.409 8.765 8.380 -0.041 0.000 0.542 1086 P HA 0.162 4.696 4.420 -0.105 -0.177 0.271 1086 P C -0.453 176.718 177.300 -0.215 0.000 1.216 1086 P CA -0.200 62.819 63.100 -0.136 0.000 0.771 1086 P CB 0.703 32.314 31.700 -0.148 0.000 0.864 1087 K N 1.935 122.165 120.400 -0.283 0.000 2.444 1087 K HA 0.205 4.282 4.320 -0.406 0.000 0.252 1087 K C -0.205 176.170 176.600 -0.376 0.000 0.993 1087 K CA -1.294 54.690 56.287 -0.505 0.000 0.847 1087 K CB 3.204 35.117 32.500 -0.979 0.000 1.340 1087 K HN 0.184 8.297 8.250 -0.229 0.000 0.446 1088 F N -2.976 116.949 119.950 -0.043 0.000 3.074 1088 F HA -0.293 4.219 4.527 -0.025 0.000 0.289 1088 F C 0.069 175.838 175.800 -0.052 0.000 0.863 1088 F CA 0.056 58.037 58.000 -0.031 0.000 1.121 1088 F CB -2.671 36.325 39.000 -0.006 0.000 1.169 1088 F HN 0.648 8.730 8.300 -0.362 0.000 0.570 1089 G N -6.148 102.653 108.800 0.001 0.000 2.175 1089 G HA2 -0.415 3.483 3.960 -0.104 0.000 0.244 1089 G HA3 -0.415 3.553 3.960 0.012 0.000 0.244 1089 G C -0.858 173.919 174.900 -0.206 0.000 0.982 1089 G CA -0.257 44.803 45.100 -0.068 0.000 0.641 1089 G HN 0.105 8.335 8.290 -0.066 0.021 0.527 1090 A N -0.224 122.476 122.820 -0.199 0.000 2.406 1090 A HA -0.008 4.378 4.320 -0.119 -0.137 0.243 1090 A C -1.123 176.150 177.584 -0.518 0.000 1.082 1090 A CA 0.413 52.319 52.037 -0.218 0.000 0.786 1090 A CB 1.247 20.178 19.000 -0.114 0.000 1.029 1090 A HN -0.822 7.093 8.150 -0.133 0.156 0.495 1091 H N -1.183 117.861 119.070 -0.043 0.000 2.821 1091 H HA 0.255 4.787 4.556 -0.039 0.000 0.373 1091 H C -1.168 174.135 175.328 -0.041 0.000 1.165 1091 H CA -1.680 54.345 56.048 -0.039 0.000 1.154 1091 H CB 3.660 33.404 29.762 -0.030 0.000 1.765 1091 H HN 0.002 8.293 8.280 0.019 0.000 0.549 1092 L N 1.767 123.040 121.223 0.084 0.000 2.292 1092 L HA 0.438 4.975 4.340 0.038 -0.175 0.284 1092 L C 0.498 177.421 176.870 0.089 0.000 1.065 1092 L CA -0.178 54.694 54.840 0.053 0.000 0.806 1092 L CB 0.587 42.648 42.059 0.003 0.000 1.175 1092 L HN 0.351 8.630 8.230 0.082 0.000 0.431 1093 G N 2.682 111.536 108.800 0.091 0.000 2.702 1093 G HA2 0.197 4.209 3.960 0.087 0.000 0.254 1093 G HA3 0.197 4.197 3.960 0.066 0.000 0.254 1093 G C -1.921 173.071 174.900 0.154 0.000 1.380 1093 G CA -0.633 44.524 45.100 0.096 0.000 1.042 1093 G HN 0.394 8.619 8.290 0.071 0.107 0.557 1094 Q N -1.156 118.708 119.800 0.105 0.000 2.333 1094 Q HA 0.388 4.857 4.340 0.092 -0.073 0.267 1094 Q C -1.447 174.587 176.000 0.058 0.000 1.012 1094 Q CA -2.658 53.194 55.803 0.082 0.000 0.824 1094 Q CB 0.982 29.751 28.738 0.052 0.000 1.290 1094 Q HN 0.023 8.338 8.270 0.075 0.000 0.449 1095 P HA 0.205 4.580 4.420 -0.076 0.000 0.285 1095 P C -1.044 176.338 177.300 0.136 0.000 1.259 1095 P CA -0.323 62.791 63.100 0.024 0.000 0.794 1095 P CB 1.279 33.001 31.700 0.036 0.000 0.940 1096 H N -1.468 117.718 119.070 0.192 0.000 2.551 1096 H HA 0.138 4.787 4.556 0.154 0.000 0.271 1096 H C -1.184 174.385 175.328 0.402 0.000 0.984 1096 H CA -0.405 55.769 56.048 0.210 0.000 1.164 1096 H CB 0.504 30.334 29.762 0.113 0.000 1.437 1096 H HN 0.472 8.426 8.280 -0.544 0.000 0.550 1097 S N -1.974 113.861 115.700 0.224 0.000 2.547 1097 S HA 0.932 5.846 4.470 0.459 -0.169 0.281 1097 S C -1.334 173.284 174.600 0.030 0.000 1.118 1097 S CA -1.448 56.901 58.200 0.248 0.000 0.947 1097 S CB 2.246 65.516 63.200 0.117 0.000 1.053 1097 S HN -0.716 7.523 8.310 -0.044 0.045 0.482 1098 T N 2.502 116.904 114.554 -0.253 0.000 2.916 1098 T HA 0.424 4.792 4.350 -0.176 -0.123 0.292 1098 T C -1.395 173.167 174.700 -0.230 0.000 1.064 1098 T CA -2.055 59.853 62.100 -0.319 0.000 1.011 1098 T CB 1.562 70.082 68.868 -0.579 0.000 1.152 1098 T HN 0.509 8.535 8.240 -0.357 0.000 0.510 1099 T N 6.722 121.147 114.554 -0.216 0.000 2.812 1099 T HA 0.570 4.831 4.350 -0.441 -0.175 0.282 1099 T C -1.463 172.999 174.700 -0.396 0.000 0.990 1099 T CA -0.474 61.434 62.100 -0.320 0.000 0.960 1099 T CB 1.776 70.529 68.868 -0.192 0.000 0.948 1099 T HN -0.031 8.086 8.240 -0.205 0.000 0.438 1100 I N 6.787 126.935 120.570 -0.705 0.000 2.312 1100 I HA 0.324 4.422 4.170 -0.372 -0.151 0.290 1100 I C -1.272 174.530 176.117 -0.525 0.000 1.008 1100 I CA -2.619 58.269 61.300 -0.687 0.000 1.226 1100 I CB -0.247 36.977 38.000 -1.294 0.000 1.371 1100 I HN 0.911 8.535 8.210 -0.977 0.000 0.468 1101 I N 8.149 128.568 120.570 -0.251 0.000 2.312 1101 I HA 0.199 4.393 4.170 -0.152 -0.115 0.290 1101 I C -1.207 174.873 176.117 -0.061 0.000 1.008 1101 I CA -0.448 60.767 61.300 -0.142 0.000 1.226 1101 I CB 0.986 38.925 38.000 -0.103 0.000 1.371 1101 I HN 0.772 8.870 8.210 -0.187 0.000 0.468 1102 I N 8.267 128.830 120.570 -0.011 0.000 2.307 1102 I HA 0.287 4.627 4.170 0.038 -0.147 0.289 1102 I C -1.150 174.985 176.117 0.030 0.000 1.021 1102 I CA -0.695 60.629 61.300 0.041 0.000 1.224 1102 I CB 0.134 38.199 38.000 0.108 0.000 1.376 1102 I HN 0.829 9.035 8.210 -0.007 0.000 0.470 1103 R N 6.381 126.894 120.500 0.022 0.000 2.732 1103 R HA 0.630 5.116 4.340 0.017 -0.135 0.278 1103 R C -0.855 175.457 176.300 0.021 0.000 0.976 1103 R CA -2.176 53.934 56.100 0.017 0.000 0.963 1103 R CB 3.239 33.543 30.300 0.007 0.000 1.150 1103 R HN 0.260 8.543 8.270 0.022 0.000 0.478 1104 D N 2.946 123.357 120.400 0.018 0.000 2.382 1104 D HA 0.094 4.746 4.640 0.020 0.000 0.240 1104 D C -1.205 175.103 176.300 0.014 0.000 1.146 1104 D CA -0.812 53.198 54.000 0.017 0.000 0.897 1104 D CB 0.090 40.899 40.800 0.015 0.000 1.197 1104 D HN -0.342 8.038 8.370 0.017 0.000 0.432 1105 P HA -0.110 4.317 4.420 0.012 0.000 0.262 1105 P C -1.107 176.198 177.300 0.009 0.000 1.182 1105 P CA 0.322 63.429 63.100 0.011 0.000 0.761 1105 P CB 0.441 32.148 31.700 0.011 0.000 0.795 1106 D N 4.274 124.679 120.400 0.007 0.000 2.483 1106 D HA 0.124 4.767 4.640 0.005 0.000 0.220 1106 D C -0.865 175.438 176.300 0.005 0.000 1.173 1106 D CA 0.007 54.010 54.000 0.005 0.000 0.964 1106 D CB -0.666 40.136 40.800 0.004 0.000 1.046 1106 D HN 0.213 8.588 8.370 0.007 0.000 0.517 1107 E N 0.000 120.203 120.200 0.005 0.000 2.725 1107 E HA 0.000 4.353 4.350 0.005 0.000 0.291 1107 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1107 E CB 0.000 29.703 29.700 0.005 0.000 0.812 1107 E HN 0.000 8.363 8.360 0.005 0.000 0.440