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 3a0h_1_h DATA FIRST_RESID 5002 DATA SEQUENCE ARRTWLGDIL RPLNSEYGKV APGWGTTPLM AVFMGLFLVF LLIILEIYNS DATA SEQUENCE TLILDGVNVS WKAL 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 5002 A HA 0.000 nan 4.320 nan 0.000 0.244 5002 A C 0.000 177.588 177.584 0.007 0.000 1.274 5002 A CA 0.000 52.040 52.037 0.006 0.000 0.836 5002 A CB 0.000 19.004 19.000 0.007 0.000 0.831 5003 R N 0.091 120.597 120.500 0.010 0.000 2.595 5003 R HA 0.169 4.509 4.340 0.000 0.000 0.192 5003 R C -0.352 175.960 176.300 0.019 0.000 1.319 5003 R CA -0.085 56.023 56.100 0.014 0.000 0.796 5003 R CB -0.051 30.256 30.300 0.012 0.000 1.438 5003 R HN 1.022 nan 8.270 nan 0.000 0.379 5004 R N 0.497 121.011 120.500 0.023 0.000 2.995 5004 R HA 0.565 4.905 4.340 0.000 0.000 0.287 5004 R C 0.135 176.463 176.300 0.046 0.000 1.168 5004 R CA 0.470 56.589 56.100 0.032 0.000 1.183 5004 R CB 0.196 30.515 30.300 0.032 0.000 1.157 5004 R HN 0.481 nan 8.270 nan 0.000 0.577 5005 T N -6.183 108.413 114.554 0.070 0.000 2.676 5005 T HA 0.021 4.371 4.350 0.000 0.000 0.294 5005 T C -0.229 174.583 174.700 0.187 0.000 1.647 5005 T CA -0.576 61.589 62.100 0.109 0.000 0.992 5005 T CB -0.255 68.682 68.868 0.114 0.000 1.951 5005 T HN 0.638 nan 8.240 nan 0.000 0.446 5006 W N 1.204 122.502 121.300 -0.004 0.000 2.304 5006 W HA 0.032 4.692 4.660 0.000 0.000 0.328 5006 W C 1.998 178.515 176.519 -0.005 0.000 1.242 5006 W CA 1.557 58.899 57.345 -0.004 0.000 1.243 5006 W CB -1.362 28.095 29.460 -0.004 0.000 1.170 5006 W HN 0.587 nan 8.180 nan 0.000 0.460 5007 L N 0.216 121.501 121.223 0.104 0.000 2.109 5007 L HA -0.048 4.293 4.340 0.000 0.000 0.207 5007 L C 2.671 179.559 176.870 0.029 0.000 1.086 5007 L CA 1.308 56.121 54.840 -0.045 0.000 0.760 5007 L CB -1.649 40.332 42.059 -0.131 0.000 0.910 5007 L HN 0.139 nan 8.230 nan 0.000 0.437 5008 G N -0.042 108.789 108.800 0.052 0.000 2.581 5008 G HA2 -0.307 3.653 3.960 0.000 0.000 0.223 5008 G HA3 -0.307 3.653 3.960 0.000 0.000 0.223 5008 G C 0.932 175.860 174.900 0.047 0.000 1.094 5008 G CA 1.597 46.722 45.100 0.042 0.000 0.736 5008 G HN 0.390 nan 8.290 nan 0.000 0.588 5009 D N -0.467 119.978 120.400 0.076 0.000 2.490 5009 D HA 0.119 4.759 4.640 0.000 0.000 0.244 5009 D C 2.447 178.786 176.300 0.065 0.000 0.979 5009 D CA -0.198 53.843 54.000 0.069 0.000 0.924 5009 D CB 0.006 40.855 40.800 0.082 0.000 1.075 5009 D HN 0.285 nan 8.370 nan 0.000 0.488 5010 I N 0.544 121.168 120.570 0.090 0.000 2.502 5010 I HA -0.204 3.966 4.170 0.000 0.000 0.258 5010 I C 1.143 177.273 176.117 0.022 0.000 1.172 5010 I CA 1.134 62.473 61.300 0.065 0.000 1.430 5010 I CB -0.115 37.917 38.000 0.053 0.000 1.086 5010 I HN 0.046 nan 8.210 nan 0.000 0.440 5011 L N -0.765 120.465 121.223 0.011 0.000 2.906 5011 L HA 0.217 4.557 4.340 0.000 0.000 0.255 5011 L C 1.978 178.849 176.870 0.001 0.000 1.166 5011 L CA -0.208 54.630 54.840 -0.004 0.000 0.977 5011 L CB -0.026 42.020 42.059 -0.022 0.000 1.313 5011 L HN -0.062 nan 8.230 nan 0.000 0.549 5012 R N 1.859 122.366 120.500 0.012 0.000 2.127 5012 R HA -0.099 4.241 4.340 0.000 0.000 0.238 5012 R C -0.491 175.815 176.300 0.011 0.000 1.134 5012 R CA 1.764 57.871 56.100 0.012 0.000 0.975 5012 R CB -1.209 29.102 30.300 0.019 0.000 0.865 5012 R HN 0.236 nan 8.270 nan 0.000 0.447 5013 P HA -0.165 nan 4.420 nan 0.000 0.211 5013 P C 1.177 178.482 177.300 0.009 0.000 1.179 5013 P CA 1.303 64.410 63.100 0.011 0.000 0.910 5013 P CB -0.128 31.578 31.700 0.011 0.000 0.785 5014 L N 0.196 121.421 121.223 0.003 0.000 2.103 5014 L HA -0.195 4.145 4.340 0.000 0.000 0.215 5014 L C 2.554 179.424 176.870 -0.000 0.000 1.080 5014 L CA 2.106 56.945 54.840 -0.001 0.000 0.764 5014 L CB -1.847 40.207 42.059 -0.009 0.000 0.890 5014 L HN 0.160 nan 8.230 nan 0.000 0.435 5015 N N -0.831 117.867 118.700 -0.003 0.000 2.415 5015 N HA -0.114 4.626 4.740 0.000 0.000 0.176 5015 N C 2.013 177.527 175.510 0.007 0.000 1.042 5015 N CA 0.689 53.734 53.050 -0.008 0.000 0.902 5015 N CB 0.226 38.700 38.487 -0.022 0.000 0.986 5015 N HN 0.476 nan 8.380 nan 0.000 0.447 5016 S N 1.932 117.643 115.700 0.018 0.000 2.392 5016 S HA -0.231 4.239 4.470 0.000 0.000 0.225 5016 S C 1.110 175.750 174.600 0.066 0.000 1.041 5016 S CA 1.229 59.450 58.200 0.035 0.000 1.100 5016 S CB -0.909 62.308 63.200 0.029 0.000 1.029 5016 S HN 0.452 nan 8.310 nan 0.000 0.424 5017 E N 2.635 122.871 120.200 0.061 0.000 2.950 5017 E HA -0.032 4.318 4.350 0.000 0.000 0.312 5017 E C 0.763 177.446 176.600 0.138 0.000 1.258 5017 E CA -0.294 56.153 56.400 0.078 0.000 1.363 5017 E CB -1.154 28.574 29.700 0.047 0.000 1.109 5017 E HN 0.834 nan 8.360 nan 0.000 0.484 5018 Y N 2.530 122.828 120.300 -0.003 0.000 1.993 5018 Y HA -0.292 4.258 4.550 -0.000 0.000 0.237 5018 Y C 2.143 178.040 175.900 -0.005 0.000 1.071 5018 Y CA 1.632 59.729 58.100 -0.004 0.000 1.046 5018 Y CB -0.510 37.948 38.460 -0.003 0.000 0.949 5018 Y HN 0.386 nan 8.280 nan 0.000 0.497 5019 G N 0.863 109.572 108.800 -0.152 0.000 2.564 5019 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 5019 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 5019 G C 0.586 175.430 174.900 -0.092 0.000 1.124 5019 G CA 0.010 44.931 45.100 -0.299 0.000 0.764 5019 G HN 0.320 nan 8.290 nan 0.000 0.550 5020 K N 0.468 120.861 120.400 -0.012 0.000 2.365 5020 K HA 0.161 4.481 4.320 0.000 0.000 0.268 5020 K C -0.854 175.744 176.600 -0.004 0.000 1.173 5020 K CA 0.035 56.321 56.287 -0.002 0.000 1.204 5020 K CB 0.091 32.602 32.500 0.019 0.000 0.832 5020 K HN 0.016 nan 8.250 nan 0.000 0.481 5021 V N 3.998 123.904 119.914 -0.014 0.000 2.577 5021 V HA 0.601 4.721 4.120 0.000 0.000 0.303 5021 V C -0.696 175.398 176.094 -0.001 0.000 1.042 5021 V CA -0.601 61.692 62.300 -0.011 0.000 0.872 5021 V CB 1.603 33.411 31.823 -0.024 0.000 0.998 5021 V HN 0.859 nan 8.190 nan 0.000 0.423 5022 A N 7.350 130.174 122.820 0.006 0.000 2.462 5022 A HA 0.667 4.987 4.320 0.000 0.000 0.243 5022 A C -2.326 175.273 177.584 0.025 0.000 1.076 5022 A CA -0.799 51.247 52.037 0.016 0.000 0.773 5022 A CB -0.348 18.664 19.000 0.019 0.000 1.010 5022 A HN 0.821 nan 8.150 nan 0.000 0.493 5023 P HA 0.443 nan 4.420 nan 0.000 0.276 5023 P C 0.925 178.271 177.300 0.076 0.000 1.243 5023 P CA 1.520 64.646 63.100 0.043 0.000 0.768 5023 P CB 0.807 32.526 31.700 0.032 0.000 0.856 5024 G N 2.370 111.232 108.800 0.102 0.000 2.527 5024 G HA2 -0.282 3.678 3.960 0.000 0.000 0.262 5024 G HA3 -0.282 3.678 3.960 0.000 0.000 0.262 5024 G C 0.180 175.257 174.900 0.296 0.000 1.153 5024 G CA -0.080 45.133 45.100 0.189 0.000 0.954 5024 G HN 0.433 nan 8.290 nan 0.000 0.552 5025 W N 1.897 123.198 121.300 0.003 0.000 2.808 5025 W HA 0.441 5.101 4.660 0.000 0.000 0.266 5025 W C 2.327 178.850 176.519 0.008 0.000 1.247 5025 W CA 1.945 59.293 57.345 0.006 0.000 1.440 5025 W CB -0.637 28.827 29.460 0.007 0.000 1.040 5025 W HN 1.689 nan 8.180 nan 0.000 0.606 5026 G N 1.120 110.064 108.800 0.240 0.000 2.693 5026 G HA2 -0.499 3.461 3.960 0.000 0.000 0.354 5026 G HA3 -0.499 3.461 3.960 0.000 0.000 0.354 5026 G C 1.246 176.221 174.900 0.125 0.000 1.207 5026 G CA 2.690 47.873 45.100 0.138 0.000 0.958 5026 G HN 0.183 nan 8.290 nan 0.000 0.560 5027 T N 0.228 114.832 114.554 0.084 0.000 2.915 5027 T HA -0.029 4.321 4.350 0.000 0.000 0.269 5027 T C 2.300 177.051 174.700 0.084 0.000 1.071 5027 T CA 2.287 64.431 62.100 0.073 0.000 1.132 5027 T CB -0.841 68.053 68.868 0.043 0.000 0.878 5027 T HN 0.715 nan 8.240 nan 0.000 0.479 5028 T N 2.780 117.378 114.554 0.072 0.000 2.502 5028 T HA -0.227 4.123 4.350 0.000 0.000 0.238 5028 T C -0.442 174.312 174.700 0.091 0.000 1.324 5028 T CA 2.467 64.596 62.100 0.048 0.000 1.111 5028 T CB -1.723 67.144 68.868 -0.002 0.000 0.835 5028 T HN 0.377 nan 8.240 nan 0.000 0.449 5029 P HA -0.112 nan 4.420 nan 0.000 0.219 5029 P C 1.558 178.917 177.300 0.098 0.000 1.161 5029 P CA 0.906 64.082 63.100 0.126 0.000 0.909 5029 P CB -0.241 31.534 31.700 0.125 0.000 0.793 5030 L N -2.035 119.254 121.223 0.110 0.000 2.450 5030 L HA -0.051 4.289 4.340 0.000 0.000 0.224 5030 L C 2.149 179.168 176.870 0.249 0.000 1.149 5030 L CA 1.465 56.394 54.840 0.149 0.000 0.816 5030 L CB -0.955 41.208 42.059 0.173 0.000 0.932 5030 L HN -0.033 nan 8.230 nan 0.000 0.449 5031 M N -1.540 118.159 119.600 0.164 0.000 2.171 5031 M HA -0.040 4.440 4.480 0.000 0.000 0.260 5031 M C 2.170 178.558 176.300 0.145 0.000 1.087 5031 M CA 1.595 56.986 55.300 0.152 0.000 1.154 5031 M CB -0.147 32.489 32.600 0.060 0.000 1.331 5031 M HN 0.220 nan 8.290 nan 0.000 0.431 5032 A N 0.156 123.031 122.820 0.092 0.000 2.032 5032 A HA -0.149 4.171 4.320 0.000 0.000 0.221 5032 A C 2.031 179.653 177.584 0.063 0.000 1.165 5032 A CA 2.030 54.112 52.037 0.074 0.000 0.645 5032 A CB -1.441 17.597 19.000 0.065 0.000 0.807 5032 A HN 0.634 nan 8.150 nan 0.000 0.453 5033 V N -4.686 115.250 119.914 0.038 0.000 2.488 5033 V HA -0.059 4.061 4.120 0.000 0.000 0.246 5033 V C 2.136 178.147 176.094 -0.139 0.000 1.046 5033 V CA 1.660 63.917 62.300 -0.071 0.000 1.053 5033 V CB -1.052 30.678 31.823 -0.155 0.000 0.679 5033 V HN 0.312 nan 8.190 nan 0.000 0.458 5034 F N -0.275 119.688 119.950 0.020 0.000 2.293 5034 F HA 0.162 4.689 4.527 -0.000 0.000 0.297 5034 F C 2.337 178.171 175.800 0.056 0.000 1.089 5034 F CA 1.908 59.916 58.000 0.014 0.000 1.377 5034 F CB -0.391 38.588 39.000 -0.034 0.000 1.051 5034 F HN 0.078 nan 8.300 nan 0.000 0.511 5035 M N 0.230 119.961 119.600 0.217 0.000 2.605 5035 M HA -0.183 4.297 4.480 0.000 0.000 0.269 5035 M C 2.576 179.004 176.300 0.214 0.000 1.064 5035 M CA 2.540 57.956 55.300 0.193 0.000 1.078 5035 M CB -1.218 31.459 32.600 0.127 0.000 1.234 5035 M HN 0.170 nan 8.290 nan 0.000 0.483 5036 G N -0.225 108.653 108.800 0.131 0.000 2.469 5036 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 5036 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 5036 G C 1.344 176.313 174.900 0.116 0.000 1.136 5036 G CA 1.098 46.260 45.100 0.104 0.000 0.759 5036 G HN 0.457 nan 8.290 nan 0.000 0.562 5037 L N -0.463 120.821 121.223 0.103 0.000 2.187 5037 L HA 0.059 4.399 4.340 0.000 0.000 0.213 5037 L C 2.275 179.280 176.870 0.225 0.000 1.100 5037 L CA 1.212 56.109 54.840 0.094 0.000 0.765 5037 L CB -0.603 41.450 42.059 -0.010 0.000 0.904 5037 L HN 0.234 nan 8.230 nan 0.000 0.437 5038 F N -1.118 118.889 119.950 0.095 0.000 2.094 5038 F HA -0.111 4.416 4.527 -0.000 0.000 0.291 5038 F C 2.151 178.056 175.800 0.176 0.000 1.109 5038 F CA 1.112 59.193 58.000 0.134 0.000 1.221 5038 F CB -0.733 38.341 39.000 0.123 0.000 1.014 5038 F HN 0.018 nan 8.300 nan 0.000 0.473 5039 L N 0.447 121.733 121.223 0.106 0.000 2.012 5039 L HA -0.342 3.998 4.340 0.000 0.000 0.236 5039 L C 2.473 179.304 176.870 -0.066 0.000 1.099 5039 L CA 2.336 57.142 54.840 -0.058 0.000 0.821 5039 L CB -1.373 40.698 42.059 0.020 0.000 0.918 5039 L HN 0.072 nan 8.230 nan 0.000 0.445 5040 V N -0.678 119.247 119.914 0.019 0.000 2.613 5040 V HA -0.365 3.756 4.120 0.000 0.000 0.259 5040 V C 2.102 178.228 176.094 0.052 0.000 1.099 5040 V CA 2.001 64.317 62.300 0.026 0.000 1.115 5040 V CB -1.070 30.784 31.823 0.052 0.000 0.686 5040 V HN 0.477 nan 8.190 nan 0.000 0.481 5041 F N 0.575 120.457 119.950 -0.112 0.000 2.060 5041 F HA -0.114 4.413 4.527 0.000 0.000 0.295 5041 F C 2.048 177.743 175.800 -0.176 0.000 1.120 5041 F CA 1.667 59.602 58.000 -0.109 0.000 1.205 5041 F CB -0.491 38.467 39.000 -0.069 0.000 0.986 5041 F HN 0.038 nan 8.300 nan 0.000 0.470 5042 L N 0.241 121.238 121.223 -0.377 0.000 1.955 5042 L HA -0.246 4.095 4.340 0.000 0.000 0.213 5042 L C 2.644 179.336 176.870 -0.297 0.000 1.072 5042 L CA 1.928 56.491 54.840 -0.462 0.000 0.755 5042 L CB -1.378 40.439 42.059 -0.404 0.000 0.888 5042 L HN 0.359 nan 8.230 nan 0.000 0.432 5043 L N -0.197 120.911 121.223 -0.192 0.000 1.997 5043 L HA -0.283 4.057 4.340 0.000 0.000 0.216 5043 L C 2.622 179.427 176.870 -0.109 0.000 1.074 5043 L CA 1.677 56.446 54.840 -0.118 0.000 0.763 5043 L CB -0.294 41.720 42.059 -0.075 0.000 0.890 5043 L HN 0.153 nan 8.230 nan 0.000 0.434 5044 I N 0.214 120.718 120.570 -0.109 0.000 2.361 5044 I HA -0.283 3.887 4.170 0.000 0.000 0.251 5044 I C 2.466 178.500 176.117 -0.137 0.000 1.133 5044 I CA 1.513 62.760 61.300 -0.088 0.000 1.413 5044 I CB -0.889 37.088 38.000 -0.037 0.000 1.073 5044 I HN 0.406 nan 8.210 nan 0.000 0.424 5045 I N -0.366 120.052 120.570 -0.253 0.000 2.235 5045 I HA -0.259 3.911 4.170 0.000 0.000 0.241 5045 I C 2.567 178.612 176.117 -0.120 0.000 1.085 5045 I CA 0.796 61.931 61.300 -0.275 0.000 1.378 5045 I CB -0.326 37.377 38.000 -0.495 0.000 1.076 5045 I HN 0.117 nan 8.210 nan 0.000 0.415 5046 L N 1.003 122.162 121.223 -0.108 0.000 1.990 5046 L HA -0.291 4.050 4.340 0.000 0.000 0.213 5046 L C 2.521 179.392 176.870 0.001 0.000 1.072 5046 L CA 1.894 56.722 54.840 -0.021 0.000 0.755 5046 L CB -0.301 41.721 42.059 -0.063 0.000 0.889 5046 L HN 0.279 nan 8.230 nan 0.000 0.432 5047 E N -0.385 119.795 120.200 -0.034 0.000 2.265 5047 E HA -0.209 4.141 4.350 0.000 0.000 0.196 5047 E C 2.141 178.739 176.600 -0.004 0.000 0.996 5047 E CA 1.084 57.471 56.400 -0.021 0.000 0.832 5047 E CB -0.004 29.678 29.700 -0.030 0.000 0.756 5047 E HN 0.615 nan 8.360 nan 0.000 0.491 5048 I N -0.062 120.504 120.570 -0.007 0.000 2.333 5048 I HA -0.225 3.945 4.170 0.000 0.000 0.246 5048 I C 2.269 178.421 176.117 0.057 0.000 1.106 5048 I CA 0.633 61.931 61.300 -0.004 0.000 1.411 5048 I CB -0.203 37.769 38.000 -0.048 0.000 1.082 5048 I HN 0.144 nan 8.210 nan 0.000 0.420 5049 Y N 1.953 122.198 120.300 -0.092 0.000 2.089 5049 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 5049 Y C 2.413 178.269 175.900 -0.073 0.000 1.139 5049 Y CA 1.505 59.551 58.100 -0.091 0.000 1.123 5049 Y CB -1.063 37.335 38.460 -0.102 0.000 0.980 5049 Y HN 0.267 nan 8.280 nan 0.000 0.493 5050 N N -0.450 118.276 118.700 0.044 0.000 2.247 5050 N HA -0.229 4.511 4.740 0.000 0.000 0.189 5050 N C 0.257 175.751 175.510 -0.026 0.000 1.009 5050 N CA 1.563 54.579 53.050 -0.058 0.000 0.872 5050 N CB -0.105 38.352 38.487 -0.051 0.000 0.980 5050 N HN 0.289 nan 8.380 nan 0.000 0.436 5051 S N -2.905 112.802 115.700 0.011 0.000 2.903 5051 S HA -0.091 4.379 4.470 0.000 0.000 0.270 5051 S C 0.663 175.262 174.600 -0.003 0.000 1.366 5051 S CA 0.738 58.942 58.200 0.007 0.000 0.991 5051 S CB -1.762 61.438 63.200 0.000 0.000 1.237 5051 S HN 0.514 nan 8.310 nan 0.000 0.712 5052 T N 0.863 115.413 114.554 -0.006 0.000 3.044 5052 T HA 0.223 4.573 4.350 0.000 0.000 0.255 5052 T C 0.349 175.043 174.700 -0.009 0.000 1.073 5052 T CA 0.545 62.639 62.100 -0.010 0.000 1.125 5052 T CB 0.053 68.912 68.868 -0.016 0.000 0.908 5052 T HN 0.278 nan 8.240 nan 0.000 0.480 5053 L N 2.876 124.094 121.223 -0.008 0.000 2.272 5053 L HA 0.488 4.828 4.340 0.000 0.000 0.289 5053 L C -0.958 175.907 176.870 -0.008 0.000 1.032 5053 L CA -0.628 54.206 54.840 -0.010 0.000 0.810 5053 L CB 0.553 42.603 42.059 -0.016 0.000 1.205 5053 L HN -0.004 nan 8.230 nan 0.000 0.422 5054 I N 5.415 125.981 120.570 -0.007 0.000 2.750 5054 I HA 0.623 4.793 4.170 0.000 0.000 0.308 5054 I C 0.001 176.114 176.117 -0.007 0.000 1.016 5054 I CA -0.743 60.553 61.300 -0.007 0.000 1.098 5054 I CB 1.915 39.912 38.000 -0.004 0.000 1.279 5054 I HN 0.391 nan 8.210 nan 0.000 0.454 5055 L N 2.141 123.359 121.223 -0.008 0.000 2.801 5055 L HA 0.479 4.819 4.340 0.000 0.000 0.264 5055 L C -0.827 176.039 176.870 -0.007 0.000 1.086 5055 L CA -0.666 54.169 54.840 -0.008 0.000 0.920 5055 L CB 1.339 43.391 42.059 -0.011 0.000 1.529 5055 L HN 0.469 nan 8.230 nan 0.000 0.399 5056 D N -0.271 120.125 120.400 -0.006 0.000 2.228 5056 D HA 0.466 5.106 4.640 0.000 0.000 0.247 5056 D C 0.692 176.988 176.300 -0.007 0.000 0.995 5056 D CA 0.335 54.331 54.000 -0.005 0.000 0.903 5056 D CB 2.115 42.913 40.800 -0.003 0.000 1.205 5056 D HN 0.816 nan 8.370 nan 0.000 0.459 5057 G N 0.470 109.266 108.800 -0.007 0.000 2.187 5057 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 5057 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 5057 G C 0.234 175.125 174.900 -0.015 0.000 1.000 5057 G CA 0.215 45.310 45.100 -0.008 0.000 0.718 5057 G HN 0.414 nan 8.290 nan 0.000 0.519 5058 V N 0.631 120.536 119.914 -0.017 0.000 2.570 5058 V HA 0.317 4.437 4.120 0.000 0.000 0.271 5058 V C -0.002 176.078 176.094 -0.023 0.000 1.005 5058 V CA -0.961 61.324 62.300 -0.026 0.000 1.111 5058 V CB 1.096 32.903 31.823 -0.026 0.000 1.259 5058 V HN 0.407 nan 8.190 nan 0.000 0.571 5059 N N 2.418 121.105 118.700 -0.021 0.000 2.511 5059 N HA 0.261 5.001 4.740 0.000 0.000 0.249 5059 N C -0.104 175.390 175.510 -0.026 0.000 0.971 5059 N CA -0.271 52.770 53.050 -0.015 0.000 0.938 5059 N CB 2.297 40.781 38.487 -0.004 0.000 1.131 5059 N HN 0.433 nan 8.380 nan 0.000 0.505 5060 V N 2.275 122.171 119.914 -0.030 0.000 2.420 5060 V HA 0.317 4.437 4.120 0.000 0.000 0.274 5060 V C 0.327 176.387 176.094 -0.056 0.000 1.003 5060 V CA -0.237 62.032 62.300 -0.052 0.000 1.092 5060 V CB -0.914 30.902 31.823 -0.012 0.000 1.002 5060 V HN 0.656 nan 8.190 nan 0.000 0.473 5061 S N 2.055 117.696 115.700 -0.099 0.000 2.611 5061 S HA 0.473 4.943 4.470 0.000 0.000 0.268 5061 S C -0.267 174.235 174.600 -0.164 0.000 1.156 5061 S CA -0.785 57.360 58.200 -0.092 0.000 0.817 5061 S CB 0.583 63.796 63.200 0.021 0.000 1.122 5061 S HN 0.552 nan 8.310 nan 0.000 0.466 5062 W N 1.493 122.804 121.300 0.019 0.000 2.350 5062 W HA 0.125 4.785 4.660 -0.000 0.000 0.289 5062 W C 1.388 177.912 176.519 0.009 0.000 1.215 5062 W CA 1.003 58.356 57.345 0.015 0.000 1.236 5062 W CB 0.018 29.486 29.460 0.014 0.000 1.130 5062 W HN 0.622 nan 8.180 nan 0.000 0.541 5063 K N 0.846 121.346 120.400 0.166 0.000 2.401 5063 K HA 0.314 4.634 4.320 0.000 0.000 0.278 5063 K C 0.194 176.818 176.600 0.040 0.000 1.018 5063 K CA 0.851 57.197 56.287 0.099 0.000 0.981 5063 K CB 0.554 33.099 32.500 0.075 0.000 0.933 5063 K HN -0.040 nan 8.250 nan 0.000 0.477 5064 A N 4.250 127.090 122.820 0.032 0.000 2.290 5064 A HA 0.134 4.454 4.320 0.000 0.000 0.223 5064 A C -1.314 176.274 177.584 0.007 0.000 2.814 5064 A CA -0.594 51.444 52.037 0.002 0.000 1.762 5064 A CB -0.417 18.564 19.000 -0.031 0.000 0.323 5064 A HN 0.548 nan 8.150 nan 0.000 0.708 5065 L N 0.000 121.234 121.223 0.018 0.000 2.949 5065 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5065 L CA 0.000 54.849 54.840 0.016 0.000 0.813 5065 L CB 0.000 42.073 42.059 0.024 0.000 0.961 5065 L HN 0.000 nan 8.230 nan 0.000 0.502