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 3fso_1_B DATA FIRST_RESID 988 DATA SEQUENCE MRDVVSFEQP EFSVSRGDQV ARIPVIRRVL DGGKSQVSYR TQDGTAQGNR DATA SEQUENCE DYIPVEGELL FQPGEAWKEL QVKLLELXXX XXXLRGRQVR RFHVQLSNPK DATA SEQUENCE FGAHLGQPHS TTIIIRDPD 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 4.248 4.480 -0.387 0.000 0.227 988 M C 0.000 176.217 176.300 -0.138 0.000 1.140 988 M CA 0.000 55.110 55.300 -0.316 0.000 0.988 988 M CB 0.000 32.283 32.600 -0.529 0.000 1.302 989 R N -0.192 120.276 120.500 -0.053 0.000 2.828 989 R HA 0.181 4.590 4.340 0.003 -0.067 0.264 989 R C -0.921 175.443 176.300 0.108 0.000 1.022 989 R CA -0.906 55.212 56.100 0.031 0.000 1.021 989 R CB 2.117 32.442 30.300 0.040 0.000 1.163 989 R HN 0.184 8.427 8.270 -0.044 0.000 0.494 990 D N -2.583 117.840 120.400 0.039 0.000 2.697 990 D HA -0.392 4.285 4.640 -0.054 -0.069 0.238 990 D C -1.025 175.270 176.300 -0.008 0.000 1.152 990 D CA 1.520 55.517 54.000 -0.005 0.000 0.666 990 D CB -1.851 38.955 40.800 0.010 0.000 1.037 990 D HN 0.025 8.296 8.370 0.016 0.108 0.423 991 V N -1.336 118.568 119.914 -0.017 0.000 2.408 991 V HA 0.039 4.359 4.120 0.047 -0.173 0.267 991 V C -0.436 175.616 176.094 -0.070 0.000 1.047 991 V CA 0.093 62.391 62.300 -0.003 0.000 0.937 991 V CB 0.569 32.393 31.823 0.002 0.000 0.999 991 V HN -0.289 7.886 8.190 -0.025 0.000 0.472 992 V N 9.303 129.171 119.914 -0.076 0.000 2.459 992 V HA 0.847 5.085 4.120 -0.178 -0.225 0.295 992 V C -0.801 175.255 176.094 -0.064 0.000 1.029 992 V CA -1.601 60.621 62.300 -0.131 0.000 0.874 992 V CB 1.646 33.368 31.823 -0.168 0.000 0.985 992 V HN 0.704 8.873 8.190 -0.036 0.000 0.438 993 S N 4.423 120.083 115.700 -0.067 0.000 2.596 993 S HA 0.425 4.853 4.470 -0.070 0.000 0.270 993 S C -1.161 173.391 174.600 -0.080 0.000 1.155 993 S CA -1.326 56.846 58.200 -0.047 0.000 0.827 993 S CB 2.889 66.118 63.200 0.049 0.000 1.130 993 S HN 0.373 8.647 8.310 -0.060 0.000 0.467 994 F N -0.337 119.706 119.950 0.154 0.000 2.459 994 F HA -0.014 4.780 4.527 0.221 -0.134 0.346 994 F C 0.848 176.757 175.800 0.183 0.000 1.128 994 F CA 1.646 59.767 58.000 0.202 0.000 1.268 994 F CB 0.772 39.912 39.000 0.235 0.000 1.161 994 F HN 0.024 8.397 8.300 0.123 0.000 0.583 995 E N 1.443 121.923 120.200 0.466 0.000 2.150 995 E HA -0.266 4.193 4.350 0.182 0.000 0.193 995 E C -0.197 176.473 176.600 0.117 0.000 0.985 995 E CA 2.145 58.706 56.400 0.268 0.000 0.814 995 E CB 0.851 30.711 29.700 0.267 0.000 0.752 995 E HN -0.078 8.642 8.360 0.599 0.000 0.466 996 Q N -5.126 114.675 119.800 0.002 0.000 2.421 996 Q HA 0.309 4.520 4.340 -0.215 0.000 0.280 996 Q C -2.302 173.492 176.000 -0.344 0.000 1.085 996 Q CA -2.197 53.391 55.803 -0.360 0.000 0.807 996 Q CB 2.090 30.312 28.738 -0.860 0.000 1.405 996 Q HN -0.373 8.003 8.270 0.178 0.000 0.419 997 P HA 0.079 4.425 4.420 -0.124 0.000 0.236 997 P C -1.329 175.809 177.300 -0.270 0.000 1.177 997 P CA 0.479 63.463 63.100 -0.193 0.000 0.773 997 P CB 0.911 32.533 31.700 -0.131 0.000 0.878 998 E N -2.886 117.058 120.200 -0.426 0.000 2.314 998 E HA 0.656 5.051 4.350 -0.286 -0.217 0.272 998 E C -1.226 175.001 176.600 -0.622 0.000 0.884 998 E CA -1.232 54.940 56.400 -0.380 0.000 0.753 998 E CB 3.928 33.484 29.700 -0.239 0.000 1.213 998 E HN -0.550 7.473 8.360 -0.510 0.031 0.432 999 F N 1.469 121.313 119.950 -0.176 0.000 2.565 999 F HA 0.269 4.733 4.527 -0.106 0.000 0.313 999 F C -1.099 174.612 175.800 -0.147 0.000 1.091 999 F CA -1.453 56.462 58.000 -0.142 0.000 0.915 999 F CB 4.200 43.111 39.000 -0.148 0.000 1.208 999 F HN 0.540 8.800 8.300 -0.067 0.000 0.453 1000 S N 3.391 119.139 115.700 0.080 0.000 2.451 1000 S HA 0.743 5.376 4.470 -0.012 -0.170 0.301 1000 S C -0.635 173.985 174.600 0.033 0.000 1.116 1000 S CA -1.034 57.177 58.200 0.019 0.000 1.093 1000 S CB 0.930 64.131 63.200 0.001 0.000 1.017 1000 S HN 0.117 8.491 8.310 0.106 0.000 0.482 1001 V N -0.293 119.629 119.914 0.013 0.000 3.160 1001 V HA 0.513 4.649 4.120 0.026 0.000 0.310 1001 V C -1.925 174.185 176.094 0.026 0.000 1.181 1001 V CA -2.761 59.552 62.300 0.023 0.000 1.047 1001 V CB 3.952 35.793 31.823 0.029 0.000 1.068 1001 V HN 0.913 9.103 8.190 -0.000 0.000 0.441 1002 S N -0.468 115.251 115.700 0.030 0.000 2.578 1002 S HA 0.681 5.376 4.470 0.027 -0.208 0.283 1002 S C 1.219 175.844 174.600 0.042 0.000 1.195 1002 S CA -1.778 56.441 58.200 0.031 0.000 1.050 1002 S CB 1.936 65.150 63.200 0.025 0.000 1.012 1002 S HN 0.003 8.646 8.310 0.030 -0.315 0.511 1003 R N 7.058 127.583 120.500 0.042 0.000 2.117 1003 R HA -0.331 4.047 4.340 0.063 0.000 0.243 1003 R C 1.071 177.398 176.300 0.044 0.000 1.143 1003 R CA 3.264 59.393 56.100 0.049 0.000 0.968 1003 R CB 0.091 30.416 30.300 0.040 0.000 0.863 1003 R HN 0.020 8.311 8.270 0.036 0.000 0.444 1004 G N -5.351 103.470 108.800 0.034 0.000 3.141 1004 G HA2 0.079 4.161 3.960 0.028 0.000 0.218 1004 G HA3 0.079 4.053 3.960 0.024 0.000 0.218 1004 G C -0.191 174.726 174.900 0.029 0.000 1.170 1004 G CA -0.281 44.836 45.100 0.028 0.000 0.769 1004 G HN -0.032 8.252 8.290 0.031 0.024 0.546 1005 D N 1.061 121.482 120.400 0.034 0.000 2.351 1005 D HA -0.103 4.554 4.640 0.027 0.000 0.216 1005 D C 1.071 177.391 176.300 0.033 0.000 0.968 1005 D CA 1.397 55.416 54.000 0.033 0.000 0.899 1005 D CB 0.040 40.862 40.800 0.037 0.000 0.907 1005 D HN -0.441 7.791 8.370 0.039 0.161 0.514 1006 Q N -7.239 112.583 119.800 0.036 0.000 2.451 1006 Q HA -0.422 3.937 4.340 0.032 0.000 0.176 1006 Q C -1.002 175.023 176.000 0.040 0.000 2.730 1006 Q CA 2.559 58.381 55.803 0.033 0.000 0.574 1006 Q CB -0.967 27.785 28.738 0.023 0.000 0.548 1006 Q HN 0.631 8.870 8.270 0.038 0.054 0.607 1007 V N -8.050 111.889 119.914 0.042 0.000 2.971 1007 V HA 0.684 4.998 4.120 0.060 -0.159 0.309 1007 V C -1.808 174.315 176.094 0.047 0.000 1.130 1007 V CA -2.841 59.487 62.300 0.047 0.000 0.964 1007 V CB 3.745 35.587 31.823 0.030 0.000 1.029 1007 V HN -0.498 7.626 8.190 0.037 0.088 0.427 1008 A N 3.562 126.419 122.820 0.062 0.000 2.276 1008 A HA 0.445 4.771 4.320 0.010 0.000 0.316 1008 A C -1.165 176.403 177.584 -0.026 0.000 1.229 1008 A CA -1.259 50.794 52.037 0.026 0.000 0.851 1008 A CB 2.004 21.048 19.000 0.073 0.000 1.165 1008 A HN 0.683 8.884 8.150 0.085 0.000 0.513 1009 R N 3.067 123.524 120.500 -0.071 0.000 2.215 1009 R HA 0.472 4.932 4.340 -0.065 -0.158 0.336 1009 R C -0.777 175.392 176.300 -0.218 0.000 0.996 1009 R CA -0.828 55.220 56.100 -0.087 0.000 0.847 1009 R CB 1.058 31.341 30.300 -0.030 0.000 1.127 1009 R HN 0.364 8.593 8.270 -0.069 0.000 0.465 1010 I N 4.912 125.347 120.570 -0.225 0.000 2.420 1010 I HA 0.511 4.178 4.170 -0.839 0.000 0.282 1010 I C -2.422 173.606 176.117 -0.148 0.000 1.019 1010 I CA -3.243 57.804 61.300 -0.421 0.000 1.130 1010 I CB 2.746 40.564 38.000 -0.303 0.000 1.262 1010 I HN 0.667 8.794 8.210 -0.138 0.000 0.454 1011 P HA 0.453 5.225 4.420 0.298 -0.174 0.286 1011 P C -1.186 176.302 177.300 0.314 0.000 1.269 1011 P CA -1.020 62.207 63.100 0.212 0.000 0.787 1011 P CB 0.526 32.351 31.700 0.208 0.000 0.920 1012 V N 3.498 123.591 119.914 0.299 0.000 2.448 1012 V HA 0.549 4.911 4.120 0.156 -0.149 0.295 1012 V C -0.571 175.735 176.094 0.353 0.000 1.025 1012 V CA -1.415 61.018 62.300 0.222 0.000 0.859 1012 V CB 2.184 34.066 31.823 0.098 0.000 0.988 1012 V HN 0.396 8.770 8.190 0.308 0.000 0.431 1013 I N 1.190 121.904 120.570 0.239 0.000 2.607 1013 I HA 0.791 5.318 4.170 0.359 -0.141 0.305 1013 I C -2.243 173.893 176.117 0.032 0.000 0.995 1013 I CA -2.978 58.455 61.300 0.222 0.000 1.148 1013 I CB 3.357 41.445 38.000 0.147 0.000 1.323 1013 I HN 0.720 9.025 8.210 0.160 0.000 0.461 1014 R N 3.299 123.772 120.500 -0.046 0.000 2.513 1014 R HA 0.682 5.077 4.340 -0.260 -0.211 0.301 1014 R C -1.268 174.980 176.300 -0.087 0.000 0.968 1014 R CA -1.387 54.561 56.100 -0.253 0.000 0.872 1014 R CB 3.472 33.363 30.300 -0.683 0.000 1.177 1014 R HN 0.195 8.411 8.270 0.079 0.102 0.444 1015 R N 4.680 125.138 120.500 -0.071 0.000 2.873 1015 R HA 0.316 4.651 4.340 -0.009 0.000 0.264 1015 R C -0.850 175.435 176.300 -0.025 0.000 1.026 1015 R CA -1.746 54.338 56.100 -0.026 0.000 1.002 1015 R CB 2.917 33.210 30.300 -0.012 0.000 1.174 1015 R HN 0.435 8.652 8.270 -0.088 0.000 0.488 1016 V N -2.008 117.900 119.914 -0.010 0.000 6.016 1016 V HA -0.396 3.723 4.120 -0.002 0.000 0.265 1016 V C -1.484 174.608 176.094 -0.003 0.000 0.621 1016 V CA 0.155 62.451 62.300 -0.006 0.000 0.592 1016 V CB -1.999 29.818 31.823 -0.011 0.000 0.298 1016 V HN 0.557 8.745 8.190 -0.004 0.000 0.615 1017 L N -0.039 121.184 121.223 0.000 0.000 2.455 1017 L HA -0.122 4.436 4.340 -0.005 -0.220 0.272 1017 L C 0.214 177.091 176.870 0.012 0.000 1.174 1017 L CA 0.251 55.093 54.840 0.004 0.000 0.869 1017 L CB 0.225 42.292 42.059 0.014 0.000 1.130 1017 L HN -0.276 7.957 8.230 0.004 0.000 0.474 1018 D N 2.259 122.669 120.400 0.017 0.000 2.271 1018 D HA 0.013 4.665 4.640 0.019 0.000 0.206 1018 D C 0.581 176.892 176.300 0.020 0.000 0.967 1018 D CA 0.833 54.846 54.000 0.021 0.000 0.867 1018 D CB 1.253 42.071 40.800 0.031 0.000 0.960 1018 D HN 0.026 8.654 8.370 0.017 -0.247 0.509 1019 G N -3.334 105.478 108.800 0.020 0.000 2.318 1019 G HA2 -0.188 3.784 3.960 0.020 0.000 0.172 1019 G HA3 -0.188 3.781 3.960 0.016 0.000 0.172 1019 G C -0.519 174.391 174.900 0.017 0.000 1.002 1019 G CA -0.116 44.995 45.100 0.018 0.000 0.697 1019 G HN 0.057 8.360 8.290 0.022 0.000 0.483 1020 G N 0.101 108.913 108.800 0.020 0.000 2.938 1020 G HA2 0.270 4.230 3.960 0.001 0.000 0.258 1020 G HA3 0.270 4.234 3.960 0.008 0.000 0.258 1020 G C -1.944 172.972 174.900 0.027 0.000 1.356 1020 G CA -1.809 43.298 45.100 0.012 0.000 1.052 1020 G HN -0.321 7.983 8.290 0.024 0.000 0.550 1021 K N -1.929 118.474 120.400 0.006 0.000 2.126 1021 K HA 0.363 4.883 4.320 0.083 -0.151 0.257 1021 K C -1.281 175.403 176.600 0.141 0.000 1.007 1021 K CA -0.166 56.147 56.287 0.043 0.000 0.928 1021 K CB 1.074 33.530 32.500 -0.075 0.000 1.013 1021 K HN 0.050 8.278 8.250 -0.036 0.000 0.473 1022 S N -0.828 115.015 115.700 0.239 0.000 2.546 1022 S HA 0.468 5.120 4.470 0.304 0.000 0.274 1022 S C -2.157 172.681 174.600 0.397 0.000 1.121 1022 S CA -1.524 56.842 58.200 0.278 0.000 0.887 1022 S CB 4.153 67.401 63.200 0.080 0.000 1.094 1022 S HN -0.164 8.306 8.310 0.268 0.000 0.474 1023 Q N 2.943 122.934 119.800 0.320 0.000 2.397 1023 Q HA 1.043 5.801 4.340 0.322 -0.225 0.275 1023 Q C -2.017 174.049 176.000 0.110 0.000 1.090 1023 Q CA -1.684 54.268 55.803 0.248 0.000 0.809 1023 Q CB 4.538 33.407 28.738 0.219 0.000 1.362 1023 Q HN -0.096 8.308 8.270 0.223 0.000 0.431 1024 V N -1.840 118.164 119.914 0.150 0.000 3.102 1024 V HA 0.784 5.092 4.120 0.030 -0.170 0.312 1024 V C -1.811 174.353 176.094 0.116 0.000 1.135 1024 V CA -3.408 58.948 62.300 0.094 0.000 1.022 1024 V CB 3.633 35.519 31.823 0.106 0.000 1.056 1024 V HN 0.191 8.509 8.190 0.213 0.000 0.436 1025 S N 0.761 116.509 115.700 0.080 0.000 2.617 1025 S HA 0.803 5.462 4.470 0.070 -0.147 0.283 1025 S C -0.821 173.880 174.600 0.169 0.000 1.189 1025 S CA -0.874 57.370 58.200 0.073 0.000 1.036 1025 S CB 1.928 65.126 63.200 -0.002 0.000 1.014 1025 S HN 0.217 8.557 8.310 0.049 0.000 0.522 1026 Y N -1.932 118.420 120.300 0.085 0.000 2.553 1026 Y HA 1.083 5.961 4.550 0.157 -0.234 0.347 1026 Y C -2.544 173.437 175.900 0.135 0.000 1.019 1026 Y CA -2.698 55.484 58.100 0.137 0.000 1.032 1026 Y CB 4.045 42.606 38.460 0.168 0.000 1.284 1026 Y HN 0.633 8.810 8.280 -0.172 0.000 0.466 1027 R N -1.954 118.697 120.500 0.250 0.000 2.643 1027 R HA 0.689 5.234 4.340 0.076 -0.160 0.269 1027 R C -0.739 175.736 176.300 0.292 0.000 1.037 1027 R CA -1.206 54.993 56.100 0.164 0.000 0.894 1027 R CB 3.963 34.309 30.300 0.076 0.000 1.238 1027 R HN 0.204 8.695 8.270 0.370 0.000 0.459 1028 T N -0.469 114.254 114.554 0.281 0.000 2.828 1028 T HA 0.209 4.902 4.350 0.302 -0.163 0.290 1028 T C 0.061 174.919 174.700 0.263 0.000 1.019 1028 T CA -1.075 61.197 62.100 0.288 0.000 1.031 1028 T CB 0.994 70.037 68.868 0.293 0.000 1.001 1028 T HN 0.209 8.605 8.240 0.258 0.000 0.531 1029 Q N 1.289 121.265 119.800 0.294 0.000 2.281 1029 Q HA 0.290 4.780 4.340 0.250 0.000 0.263 1029 Q C -2.244 173.974 176.000 0.363 0.000 0.989 1029 Q CA -1.023 54.951 55.803 0.284 0.000 0.852 1029 Q CB 3.436 32.313 28.738 0.231 0.000 1.337 1029 Q HN 0.382 8.837 8.270 0.308 0.000 0.418 1030 D N 5.678 126.289 120.400 0.352 0.000 2.506 1030 D HA -0.055 4.983 4.640 0.472 -0.115 0.234 1030 D C 0.013 176.543 176.300 0.383 0.000 1.143 1030 D CA 1.405 55.627 54.000 0.370 0.000 0.871 1030 D CB 0.588 41.536 40.800 0.247 0.000 1.190 1030 D HN 0.287 8.833 8.370 0.293 0.000 0.459 1031 G N 1.120 110.135 108.800 0.357 0.000 3.414 1031 G HA2 0.592 4.770 3.960 0.364 0.000 0.189 1031 G HA3 0.592 4.847 3.960 0.305 -0.113 0.189 1031 G C -0.200 174.822 174.900 0.204 0.000 1.329 1031 G CA 0.130 45.425 45.100 0.326 0.000 0.851 1031 G HN -0.297 8.191 8.290 0.331 0.000 0.671 1032 T N -1.763 112.881 114.554 0.151 0.000 2.951 1032 T HA -0.231 4.183 4.350 0.107 0.000 0.268 1032 T C 0.420 175.198 174.700 0.129 0.000 1.073 1032 T CA 1.317 63.485 62.100 0.113 0.000 1.134 1032 T CB 0.465 69.380 68.868 0.078 0.000 0.884 1032 T HN -0.412 7.910 8.240 0.136 0.000 0.479 1033 A N 0.992 123.917 122.820 0.176 0.000 2.331 1033 A HA 0.170 4.772 4.320 0.197 -0.165 0.283 1033 A C -2.071 175.721 177.584 0.347 0.000 1.142 1033 A CA -0.974 51.216 52.037 0.255 0.000 0.812 1033 A CB 1.420 20.636 19.000 0.359 0.000 1.074 1033 A HN -0.350 7.776 8.150 0.164 0.123 0.497 1034 Q N 1.824 121.766 119.800 0.237 0.000 2.375 1034 Q HA 0.213 4.859 4.340 0.204 -0.183 0.271 1034 Q C -0.237 175.600 176.000 -0.272 0.000 1.074 1034 Q CA -1.935 53.926 55.803 0.097 0.000 0.808 1034 Q CB 4.962 33.723 28.738 0.038 0.000 1.327 1034 Q HN 0.338 9.036 8.270 0.170 -0.326 0.441 1035 G N 1.035 109.517 108.800 -0.529 0.000 2.414 1035 G HA2 -0.304 2.901 3.960 -1.561 0.000 0.236 1035 G HA3 -0.304 3.247 3.960 -0.681 0.000 0.236 1035 G C -0.222 174.414 174.900 -0.440 0.000 1.293 1035 G CA 0.704 45.285 45.100 -0.866 0.000 0.869 1035 G HN 0.152 8.572 8.290 -0.292 -0.305 0.556 1036 N N 2.107 120.555 118.700 -0.420 0.000 2.900 1036 N HA -0.457 4.157 4.740 -0.209 0.000 0.240 1036 N C -0.640 174.775 175.510 -0.159 0.000 0.953 1036 N CA 1.620 54.534 53.050 -0.227 0.000 0.950 1036 N CB -0.016 38.377 38.487 -0.157 0.000 1.102 1036 N HN -0.080 7.981 8.380 -0.531 0.000 0.593 1037 R N -2.372 118.026 120.500 -0.169 0.000 2.197 1037 R HA 0.051 4.352 4.340 -0.066 0.000 0.188 1037 R C -0.237 176.030 176.300 -0.055 0.000 1.015 1037 R CA 2.054 58.104 56.100 -0.083 0.000 1.132 1037 R CB 1.527 31.798 30.300 -0.049 0.000 1.134 1037 R HN -0.434 7.616 8.270 -0.234 0.080 0.560 1038 D N -4.844 115.525 120.400 -0.053 0.000 2.423 1038 D HA 0.333 5.006 4.640 0.054 0.000 0.212 1038 D C -0.741 175.611 176.300 0.087 0.000 1.060 1038 D CA 1.240 55.276 54.000 0.060 0.000 0.872 1038 D CB 3.428 44.331 40.800 0.171 0.000 1.012 1038 D HN -0.168 8.136 8.370 -0.109 0.000 0.503 1039 Y N -6.537 113.654 120.300 -0.182 0.000 2.713 1039 Y HA 0.502 5.038 4.550 -0.187 -0.098 0.335 1039 Y C -3.134 172.626 175.900 -0.232 0.000 1.222 1039 Y CA -1.579 56.352 58.100 -0.281 0.000 1.061 1039 Y CB 1.697 39.725 38.460 -0.719 0.000 1.314 1039 Y HN -0.870 7.200 8.280 -0.349 0.000 0.453 1040 I N 1.116 121.590 120.570 -0.159 0.000 2.312 1040 I HA 0.312 4.307 4.170 -0.291 0.000 0.290 1040 I C -1.953 174.125 176.117 -0.065 0.000 1.008 1040 I CA -3.032 58.161 61.300 -0.179 0.000 1.226 1040 I CB 0.251 38.216 38.000 -0.059 0.000 1.371 1040 I HN -0.032 8.180 8.210 0.003 0.000 0.468 1041 P HA 0.052 4.636 4.420 0.273 0.000 0.271 1041 P C -1.724 175.626 177.300 0.083 0.000 1.218 1041 P CA -0.608 62.524 63.100 0.053 0.000 0.780 1041 P CB 0.480 32.160 31.700 -0.032 0.000 0.901 1042 V N 2.152 122.155 119.914 0.149 0.000 3.048 1042 V HA 0.381 4.543 4.120 0.071 0.000 0.303 1042 V C -2.442 173.704 176.094 0.087 0.000 1.214 1042 V CA -1.745 60.631 62.300 0.125 0.000 0.984 1042 V CB 3.303 35.242 31.823 0.192 0.000 1.054 1042 V HN -0.047 8.263 8.190 0.201 0.000 0.430 1043 E N 3.324 123.478 120.200 -0.076 0.000 2.366 1043 E HA 0.833 4.984 4.350 -0.539 -0.124 0.278 1043 E C -1.783 174.502 176.600 -0.525 0.000 0.923 1043 E CA -1.604 54.584 56.400 -0.353 0.000 0.761 1043 E CB 3.388 32.981 29.700 -0.177 0.000 1.231 1043 E HN 0.034 8.358 8.360 -0.060 0.000 0.443 1044 G N -1.087 107.123 108.800 -0.984 0.000 2.435 1044 G HA2 -0.016 3.771 3.960 -0.288 0.000 0.296 1044 G HA3 -0.016 3.719 3.960 -0.375 0.000 0.296 1044 G C -2.676 172.004 174.900 -0.367 0.000 1.240 1044 G CA 0.782 45.562 45.100 -0.532 0.000 0.872 1044 G HN -0.039 7.467 8.290 -1.307 0.000 0.480 1045 E N -0.516 119.691 120.200 0.011 0.000 2.248 1045 E HA 0.601 5.176 4.350 0.126 -0.150 0.267 1045 E C -0.948 175.789 176.600 0.229 0.000 0.877 1045 E CA -1.502 54.975 56.400 0.129 0.000 0.759 1045 E CB 2.995 32.736 29.700 0.068 0.000 1.182 1045 E HN -0.030 8.371 8.360 0.068 0.000 0.418 1046 L N 4.558 125.909 121.223 0.213 0.000 2.298 1046 L HA 0.332 4.678 4.340 0.010 0.000 0.284 1046 L C -1.840 175.072 176.870 0.070 0.000 1.013 1046 L CA -1.038 53.845 54.840 0.071 0.000 0.824 1046 L CB 1.832 43.902 42.059 0.018 0.000 1.221 1046 L HN 0.621 8.984 8.230 0.222 0.000 0.418 1047 L N 4.980 126.194 121.223 -0.016 0.000 2.294 1047 L HA 0.493 5.108 4.340 0.206 -0.151 0.283 1047 L C -1.775 175.071 176.870 -0.041 0.000 1.015 1047 L CA -1.349 53.536 54.840 0.075 0.000 0.831 1047 L CB 1.850 43.957 42.059 0.080 0.000 1.217 1047 L HN 0.293 8.477 8.230 -0.076 0.000 0.420 1048 F N 6.677 126.652 119.950 0.041 0.000 2.420 1048 F HA 0.418 5.152 4.527 -0.009 -0.212 0.352 1048 F C 0.078 175.881 175.800 0.006 0.000 1.108 1048 F CA -0.752 57.256 58.000 0.014 0.000 1.162 1048 F CB 0.979 39.994 39.000 0.026 0.000 1.118 1048 F HN 0.795 9.397 8.300 0.504 0.000 0.510 1049 Q N 3.873 123.745 119.800 0.121 0.000 2.237 1049 Q HA 0.331 4.701 4.340 0.051 0.000 0.219 1049 Q C -1.954 174.095 176.000 0.082 0.000 0.999 1049 Q CA -2.190 53.652 55.803 0.065 0.000 0.959 1049 Q CB -0.019 28.724 28.738 0.009 0.000 1.173 1049 Q HN -0.011 8.575 8.270 0.068 -0.276 0.527 1050 P HA -0.333 4.115 4.420 0.047 0.000 0.262 1050 P C 0.332 177.661 177.300 0.048 0.000 1.182 1050 P CA 1.164 64.288 63.100 0.040 0.000 0.761 1050 P CB -0.193 31.517 31.700 0.016 0.000 0.795 1051 G N 3.218 112.054 108.800 0.059 0.000 2.241 1051 G HA2 -0.446 3.548 3.960 0.058 0.000 0.244 1051 G HA3 -0.446 3.544 3.960 0.051 0.000 0.244 1051 G C -0.402 174.554 174.900 0.093 0.000 0.998 1051 G CA -0.047 45.090 45.100 0.063 0.000 0.621 1051 G HN 0.363 8.688 8.290 0.058 0.000 0.519 1052 E N 1.602 121.878 120.200 0.127 0.000 2.299 1052 E HA -0.052 4.368 4.350 0.117 0.000 0.272 1052 E C -0.953 175.809 176.600 0.271 0.000 1.043 1052 E CA -0.208 56.298 56.400 0.176 0.000 0.895 1052 E CB 0.558 30.371 29.700 0.188 0.000 1.011 1052 E HN -0.570 7.804 8.360 0.129 0.064 0.432 1053 A N 5.809 128.795 122.820 0.276 0.000 2.288 1053 A HA 0.199 4.646 4.320 0.213 0.000 0.216 1053 A C -1.614 176.274 177.584 0.507 0.000 1.199 1053 A CA 0.635 52.860 52.037 0.312 0.000 0.891 1053 A CB 1.589 20.752 19.000 0.272 0.000 0.923 1053 A HN 0.626 8.928 8.150 0.253 0.000 0.500 1054 W N -5.590 115.865 121.300 0.257 0.000 3.153 1054 W HA 0.873 5.936 4.660 0.382 -0.173 0.316 1054 W C -2.615 173.986 176.519 0.136 0.000 1.255 1054 W CA -1.668 55.830 57.345 0.255 0.000 1.192 1054 W CB 1.489 31.029 29.460 0.134 0.000 1.400 1054 W HN -0.699 7.667 8.180 0.310 0.000 0.568 1055 K N -0.883 119.545 120.400 0.046 0.000 2.482 1055 K HA 0.327 4.287 4.320 -0.601 0.000 0.257 1055 K C -2.149 174.394 176.600 -0.094 0.000 0.969 1055 K CA -1.436 54.656 56.287 -0.325 0.000 0.842 1055 K CB 4.522 36.744 32.500 -0.464 0.000 1.359 1055 K HN 0.379 8.822 8.250 0.322 0.000 0.441 1056 E N 2.780 122.862 120.200 -0.196 0.000 2.145 1056 E HA 0.345 4.878 4.350 0.056 -0.150 0.270 1056 E C -0.762 175.769 176.600 -0.115 0.000 0.906 1056 E CA -1.419 54.952 56.400 -0.049 0.000 0.761 1056 E CB 1.621 31.315 29.700 -0.010 0.000 1.116 1056 E HN 0.194 8.369 8.360 -0.310 0.000 0.408 1057 L N 6.427 127.584 121.223 -0.112 0.000 2.326 1057 L HA 0.230 4.436 4.340 -0.223 0.000 0.278 1057 L C -1.038 175.773 176.870 -0.098 0.000 1.092 1057 L CA -0.315 54.418 54.840 -0.179 0.000 0.810 1057 L CB 1.495 43.404 42.059 -0.251 0.000 1.153 1057 L HN 0.422 8.610 8.230 -0.070 0.000 0.439 1058 Q N 2.126 121.886 119.800 -0.066 0.000 2.316 1058 Q HA 0.684 5.238 4.340 -0.014 -0.222 0.264 1058 Q C -0.974 175.050 176.000 0.041 0.000 0.987 1058 Q CA -1.300 54.496 55.803 -0.011 0.000 0.852 1058 Q CB 2.583 31.318 28.738 -0.005 0.000 1.287 1058 Q HN 0.234 8.460 8.270 -0.074 0.000 0.448 1059 V N 5.306 125.265 119.914 0.075 0.000 2.487 1059 V HA 0.335 4.530 4.120 0.125 0.000 0.298 1059 V C -1.517 174.641 176.094 0.108 0.000 1.028 1059 V CA -1.338 61.037 62.300 0.125 0.000 0.860 1059 V CB 2.807 34.754 31.823 0.205 0.000 0.991 1059 V HN 0.194 8.424 8.190 0.067 0.000 0.427 1060 K N 6.905 127.356 120.400 0.085 0.000 2.298 1060 K HA 0.111 4.617 4.320 0.060 -0.149 0.280 1060 K C -0.418 176.225 176.600 0.072 0.000 1.032 1060 K CA 0.408 56.732 56.287 0.063 0.000 0.958 1060 K CB 0.761 33.283 32.500 0.037 0.000 0.978 1060 K HN 0.444 8.745 8.250 0.084 0.000 0.472 1061 L N 1.509 122.776 121.223 0.072 0.000 2.352 1061 L HA 0.256 4.658 4.340 0.103 0.000 0.269 1061 L C -0.592 176.304 176.870 0.044 0.000 1.034 1061 L CA -1.251 53.639 54.840 0.083 0.000 0.806 1061 L CB 1.832 43.953 42.059 0.104 0.000 1.244 1061 L HN 0.008 8.160 8.230 0.064 0.117 0.447 1062 L N -0.398 120.847 121.223 0.037 0.000 2.365 1062 L HA 0.366 4.710 4.340 0.006 0.000 0.273 1062 L C -0.670 176.212 176.870 0.021 0.000 1.000 1062 L CA -1.320 53.526 54.840 0.011 0.000 0.819 1062 L CB 2.775 44.821 42.059 -0.023 0.000 1.284 1062 L HN -0.258 8.005 8.230 0.055 0.000 0.418 1063 E N 2.256 122.465 120.200 0.014 0.000 2.301 1063 E HA 0.094 4.458 4.350 0.023 0.000 0.275 1063 E C -0.106 176.500 176.600 0.010 0.000 1.030 1063 E CA -0.083 56.326 56.400 0.016 0.000 0.852 1063 E CB 0.554 30.262 29.700 0.013 0.000 1.060 1063 E HN 0.080 8.445 8.360 0.009 0.000 0.401 1072 R N 1.942 122.447 120.500 0.008 0.000 2.449 1072 R HA -0.212 4.135 4.340 0.010 0.000 0.296 1072 R C 0.491 176.796 176.300 0.008 0.000 1.047 1072 R CA 0.802 56.907 56.100 0.009 0.000 1.018 1072 R CB -0.131 30.174 30.300 0.008 0.000 0.962 1072 R HN -0.208 8.067 8.270 0.008 0.000 0.428 1073 G N 3.325 112.131 108.800 0.009 0.000 2.213 1073 G HA2 -0.312 3.801 3.960 0.008 0.000 0.226 1073 G HA3 -0.312 3.651 3.960 0.007 0.000 0.226 1073 G C 0.145 175.050 174.900 0.007 0.000 0.992 1073 G CA 0.085 45.190 45.100 0.008 0.000 0.632 1073 G HN 0.041 8.582 8.290 0.010 -0.245 0.511 1074 R N -1.037 119.468 120.500 0.008 0.000 2.592 1074 R HA 0.119 4.463 4.340 0.007 0.000 0.439 1074 R C -1.669 174.637 176.300 0.010 0.000 0.995 1074 R CA -0.841 55.264 56.100 0.008 0.000 1.141 1074 R CB 0.853 31.157 30.300 0.006 0.000 1.495 1074 R HN -0.322 7.893 8.270 0.009 0.061 0.579 1075 Q N 1.634 121.442 119.800 0.013 0.000 2.257 1075 Q HA 0.085 4.435 4.340 0.017 0.000 0.255 1075 Q C -1.690 174.321 176.000 0.019 0.000 0.920 1075 Q CA -0.472 55.341 55.803 0.017 0.000 0.927 1075 Q CB 1.685 30.435 28.738 0.020 0.000 1.229 1075 Q HN -0.647 7.854 8.270 0.013 -0.223 0.433 1076 V N 6.379 126.305 119.914 0.020 0.000 2.668 1076 V HA 0.721 5.055 4.120 0.018 -0.203 0.304 1076 V C -0.643 175.466 176.094 0.025 0.000 1.071 1076 V CA -1.312 60.998 62.300 0.017 0.000 0.894 1076 V CB 2.605 34.432 31.823 0.007 0.000 1.008 1076 V HN 0.369 8.571 8.190 0.020 0.000 0.425 1077 R N 5.080 125.600 120.500 0.033 0.000 2.774 1077 R HA 0.663 5.027 4.340 0.041 0.000 0.272 1077 R C -2.366 173.952 176.300 0.030 0.000 1.000 1077 R CA -1.615 54.514 56.100 0.048 0.000 0.906 1077 R CB 5.052 35.402 30.300 0.084 0.000 1.227 1077 R HN 0.078 8.369 8.270 0.034 0.000 0.468 1078 R N -1.272 119.235 120.500 0.011 0.000 2.626 1078 R HA 1.061 5.491 4.340 -0.130 -0.167 0.274 1078 R C -1.910 174.299 176.300 -0.151 0.000 1.031 1078 R CA -1.484 54.543 56.100 -0.122 0.000 0.898 1078 R CB 3.760 33.939 30.300 -0.201 0.000 1.222 1078 R HN 0.521 8.868 8.270 0.035 -0.056 0.455 1079 F N -2.074 117.627 119.950 -0.414 0.000 2.712 1079 F HA 0.444 4.782 4.527 -0.446 -0.079 0.367 1079 F C -2.617 172.711 175.800 -0.787 0.000 1.132 1079 F CA -2.199 55.478 58.000 -0.538 0.000 1.066 1079 F CB 2.624 41.250 39.000 -0.624 0.000 1.416 1079 F HN 0.269 8.167 8.300 -0.670 0.000 0.515 1080 H N -3.430 115.637 119.070 -0.005 0.000 2.747 1080 H HA 0.843 5.443 4.556 -0.233 -0.184 0.371 1080 H C -0.658 174.681 175.328 0.020 0.000 1.161 1080 H CA -1.461 54.536 56.048 -0.084 0.000 1.167 1080 H CB 4.295 34.051 29.762 -0.009 0.000 1.732 1080 H HN 0.150 8.539 8.280 0.182 0.000 0.544 1081 V N 0.289 120.224 119.914 0.035 0.000 2.638 1081 V HA 0.485 4.926 4.120 0.243 -0.175 0.306 1081 V C -1.693 174.542 176.094 0.235 0.000 1.052 1081 V CA -1.385 60.991 62.300 0.128 0.000 0.885 1081 V CB 2.910 34.750 31.823 0.027 0.000 0.999 1081 V HN 0.252 8.391 8.190 -0.084 0.000 0.424 1082 Q N 4.154 124.187 119.800 0.389 0.000 2.353 1082 Q HA 0.578 5.342 4.340 0.499 -0.124 0.268 1082 Q C -1.045 175.218 176.000 0.440 0.000 1.045 1082 Q CA -1.648 54.411 55.803 0.427 0.000 0.811 1082 Q CB 3.911 32.816 28.738 0.279 0.000 1.305 1082 Q HN 0.478 8.973 8.270 0.375 0.000 0.447 1083 L N 3.188 124.655 121.223 0.406 0.000 2.343 1083 L HA 0.790 5.481 4.340 0.235 -0.210 0.275 1083 L C -0.157 176.801 176.870 0.146 0.000 1.056 1083 L CA -0.653 54.323 54.840 0.226 0.000 0.804 1083 L CB 1.402 43.514 42.059 0.089 0.000 1.203 1083 L HN 0.173 8.690 8.230 0.479 0.000 0.440 1084 S N 0.801 116.552 115.700 0.085 0.000 2.727 1084 S HA 0.238 4.705 4.470 -0.004 0.000 0.278 1084 S C -1.631 172.966 174.600 -0.005 0.000 1.186 1084 S CA -0.839 57.375 58.200 0.024 0.000 0.836 1084 S CB 2.350 65.568 63.200 0.029 0.000 1.186 1084 S HN 0.382 8.748 8.310 0.092 0.000 0.499 1085 N N -1.347 117.331 118.700 -0.036 0.000 2.688 1085 N HA -0.190 4.505 4.740 -0.075 0.000 0.258 1085 N C -2.110 173.347 175.510 -0.088 0.000 1.016 1085 N CA 0.340 53.352 53.050 -0.064 0.000 0.747 1085 N CB -1.761 36.692 38.487 -0.056 0.000 0.895 1085 N HN 0.396 8.752 8.380 -0.040 0.000 0.543 1086 P HA 0.169 4.713 4.420 -0.098 -0.183 0.271 1086 P C -0.472 176.703 177.300 -0.208 0.000 1.216 1086 P CA -0.185 62.836 63.100 -0.132 0.000 0.771 1086 P CB 0.750 32.362 31.700 -0.146 0.000 0.864 1087 K N 1.745 121.987 120.400 -0.264 0.000 2.444 1087 K HA 0.225 4.307 4.320 -0.397 0.000 0.252 1087 K C -0.678 175.717 176.600 -0.341 0.000 0.993 1087 K CA -1.267 54.733 56.287 -0.478 0.000 0.847 1087 K CB 3.457 35.411 32.500 -0.910 0.000 1.340 1087 K HN 0.249 8.377 8.250 -0.204 0.000 0.446 1088 F N -3.367 116.558 119.950 -0.042 0.000 3.043 1088 F HA -0.307 4.206 4.527 -0.023 0.000 0.290 1088 F C 0.066 175.840 175.800 -0.044 0.000 0.844 1088 F CA 0.221 58.204 58.000 -0.028 0.000 1.184 1088 F CB -2.498 36.500 39.000 -0.004 0.000 1.246 1088 F HN 0.612 8.691 8.300 -0.370 0.000 0.536 1089 G N -6.205 102.605 108.800 0.017 0.000 2.176 1089 G HA2 -0.389 3.527 3.960 -0.074 0.000 0.232 1089 G HA3 -0.389 3.592 3.960 0.034 0.000 0.232 1089 G C -0.958 173.850 174.900 -0.153 0.000 0.986 1089 G CA -0.288 44.788 45.100 -0.040 0.000 0.643 1089 G HN 0.087 8.316 8.290 -0.058 0.025 0.522 1090 A N -0.225 122.496 122.820 -0.165 0.000 2.366 1090 A HA 0.039 4.450 4.320 -0.073 -0.134 0.249 1090 A C -1.184 176.134 177.584 -0.442 0.000 1.084 1090 A CA 0.301 52.235 52.037 -0.172 0.000 0.794 1090 A CB 1.351 20.296 19.000 -0.092 0.000 1.034 1090 A HN -0.825 7.104 8.150 -0.115 0.153 0.491 1091 H N -1.321 117.724 119.070 -0.043 0.000 2.865 1091 H HA 0.255 4.787 4.556 -0.040 0.000 0.372 1091 H C -1.168 174.134 175.328 -0.044 0.000 1.173 1091 H CA -1.601 54.423 56.048 -0.040 0.000 1.147 1091 H CB 3.791 33.535 29.762 -0.031 0.000 1.805 1091 H HN 0.062 8.369 8.280 0.046 0.000 0.553 1092 L N 1.646 122.920 121.223 0.084 0.000 2.289 1092 L HA 0.475 5.012 4.340 0.036 -0.176 0.285 1092 L C 0.474 177.396 176.870 0.086 0.000 1.049 1092 L CA -0.294 54.576 54.840 0.050 0.000 0.804 1092 L CB 0.625 42.682 42.059 -0.004 0.000 1.195 1092 L HN 0.334 8.615 8.230 0.084 0.000 0.428 1093 G N 2.676 111.530 108.800 0.090 0.000 2.671 1093 G HA2 0.206 4.217 3.960 0.085 0.000 0.275 1093 G HA3 0.206 4.205 3.960 0.065 0.000 0.275 1093 G C -1.912 173.081 174.900 0.155 0.000 1.368 1093 G CA -0.719 44.438 45.100 0.094 0.000 1.044 1093 G HN 0.383 8.612 8.290 0.071 0.104 0.543 1094 Q N -1.159 118.706 119.800 0.108 0.000 2.316 1094 Q HA 0.383 4.783 4.340 0.099 0.000 0.264 1094 Q C -1.356 174.681 176.000 0.061 0.000 0.987 1094 Q CA -2.658 53.197 55.803 0.086 0.000 0.852 1094 Q CB 0.739 29.511 28.738 0.055 0.000 1.287 1094 Q HN 0.027 8.343 8.270 0.077 0.000 0.448 1095 P HA 0.223 4.602 4.420 -0.068 0.000 0.285 1095 P C -1.101 176.286 177.300 0.144 0.000 1.259 1095 P CA -0.453 62.664 63.100 0.028 0.000 0.794 1095 P CB 1.522 33.241 31.700 0.032 0.000 0.940 1096 H N -1.903 117.286 119.070 0.200 0.000 2.551 1096 H HA 0.147 4.800 4.556 0.162 0.000 0.271 1096 H C -1.203 174.369 175.328 0.407 0.000 0.984 1096 H CA -0.434 55.745 56.048 0.217 0.000 1.164 1096 H CB 0.596 30.427 29.762 0.115 0.000 1.437 1096 H HN 0.532 8.495 8.280 -0.528 0.000 0.550 1097 S N -1.830 113.993 115.700 0.206 0.000 2.541 1097 S HA 0.973 5.886 4.470 0.442 -0.178 0.280 1097 S C -1.309 173.304 174.600 0.022 0.000 1.112 1097 S CA -1.480 56.860 58.200 0.233 0.000 0.925 1097 S CB 2.316 65.579 63.200 0.106 0.000 1.067 1097 S HN -0.726 7.504 8.310 -0.066 0.040 0.479 1098 T N 2.562 116.965 114.554 -0.252 0.000 2.901 1098 T HA 0.418 4.790 4.350 -0.177 -0.128 0.293 1098 T C -1.377 173.188 174.700 -0.225 0.000 1.084 1098 T CA -1.983 59.926 62.100 -0.318 0.000 1.008 1098 T CB 1.577 70.088 68.868 -0.595 0.000 1.170 1098 T HN 0.508 8.552 8.240 -0.326 0.000 0.509 1099 T N 7.543 121.973 114.554 -0.206 0.000 2.792 1099 T HA 0.563 4.818 4.350 -0.455 -0.177 0.280 1099 T C -1.396 173.072 174.700 -0.387 0.000 0.990 1099 T CA -0.448 61.459 62.100 -0.321 0.000 0.960 1099 T CB 1.596 70.348 68.868 -0.193 0.000 0.939 1099 T HN 0.086 8.209 8.240 -0.194 0.000 0.439 1100 I N 6.972 127.130 120.570 -0.687 0.000 2.312 1100 I HA 0.355 4.471 4.170 -0.359 -0.162 0.290 1100 I C -1.256 174.547 176.117 -0.522 0.000 1.008 1100 I CA -2.688 58.211 61.300 -0.668 0.000 1.226 1100 I CB -0.364 36.896 38.000 -1.233 0.000 1.371 1100 I HN 0.762 8.399 8.210 -0.956 0.000 0.468 1101 I N 8.005 128.424 120.570 -0.252 0.000 2.312 1101 I HA 0.206 4.401 4.170 -0.157 -0.118 0.290 1101 I C -1.193 174.883 176.117 -0.068 0.000 1.008 1101 I CA -0.484 60.728 61.300 -0.145 0.000 1.226 1101 I CB 1.029 38.968 38.000 -0.102 0.000 1.371 1101 I HN 0.730 8.828 8.210 -0.187 0.000 0.468 1102 I N 8.193 128.751 120.570 -0.019 0.000 2.307 1102 I HA 0.328 4.673 4.170 0.032 -0.155 0.289 1102 I C -1.146 174.986 176.117 0.026 0.000 1.021 1102 I CA -0.745 60.576 61.300 0.034 0.000 1.224 1102 I CB 0.248 38.307 38.000 0.099 0.000 1.376 1102 I HN 0.868 9.068 8.210 -0.017 0.000 0.470 1103 R N 6.273 126.784 120.500 0.020 0.000 2.778 1103 R HA 0.668 5.157 4.340 0.016 -0.140 0.277 1103 R C -0.833 175.479 176.300 0.020 0.000 0.977 1103 R CA -2.247 53.862 56.100 0.016 0.000 0.950 1103 R CB 3.377 33.681 30.300 0.006 0.000 1.165 1103 R HN 0.337 8.619 8.270 0.020 0.000 0.474 1104 D N 2.931 123.342 120.400 0.017 0.000 2.357 1104 D HA 0.137 4.789 4.640 0.020 0.000 0.242 1104 D C -1.154 175.154 176.300 0.013 0.000 1.153 1104 D CA -0.885 53.125 54.000 0.017 0.000 0.918 1104 D CB 0.061 40.870 40.800 0.014 0.000 1.181 1104 D HN -0.299 8.080 8.370 0.016 0.000 0.435 1105 P HA -0.139 4.287 4.420 0.011 0.000 0.262 1105 P C -1.079 176.226 177.300 0.008 0.000 1.182 1105 P CA 0.570 63.677 63.100 0.011 0.000 0.761 1105 P CB 0.703 32.410 31.700 0.011 0.000 0.795 1106 D N 0.000 120.404 120.400 0.007 0.000 6.856 1106 D HA 0.000 4.641 4.640 0.002 0.000 0.175 1106 D CA 0.000 nan 54.000 nan 0.000 0.868 1106 D CB 0.000 nan 40.800 nan 0.000 0.688 1106 D HN 0.000 nan 8.370 nan 0.000 0.683