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_e DATA FIRST_RESID 5003 DATA SEQUENCE GTTGERPFSD IITSVRYWVI HSITIPALFI AGWLFVSTGL AYDVFGTPRP DATA SEQUENCE DSYYAQEQRS IPLVTDRFEA KQQVETFLEQ LK 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 5003 G HA2 0.000 nan 3.960 nan 0.000 0.244 5003 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5003 G C 0.000 174.908 174.900 0.014 0.000 0.946 5003 G CA 0.000 45.107 45.100 0.012 0.000 0.502 5004 T N 1.385 115.946 114.554 0.012 0.000 2.738 5004 T HA 0.475 4.825 4.350 -0.001 0.000 0.293 5004 T C 0.290 174.998 174.700 0.014 0.000 0.913 5004 T CA 0.497 62.604 62.100 0.012 0.000 1.103 5004 T CB 0.870 69.743 68.868 0.009 0.000 0.880 5004 T HN 0.639 nan 8.240 nan 0.000 0.526 5005 T N 2.248 116.812 114.554 0.017 0.000 2.807 5005 T HA 0.632 4.981 4.350 -0.001 0.000 0.279 5005 T C 0.299 175.008 174.700 0.014 0.000 0.993 5005 T CA -0.578 61.535 62.100 0.021 0.000 0.970 5005 T CB 0.787 69.675 68.868 0.033 0.000 0.950 5005 T HN 0.659 nan 8.240 nan 0.000 0.441 5006 G N 3.618 112.423 108.800 0.009 0.000 4.412 5006 G HA2 0.406 4.365 3.960 -0.001 0.000 0.262 5006 G HA3 0.406 4.365 3.960 -0.001 0.000 0.262 5006 G C -0.712 174.178 174.900 -0.015 0.000 1.142 5006 G CA -0.432 44.666 45.100 -0.003 0.000 0.783 5006 G HN 0.683 nan 8.290 nan 0.000 0.533 5007 E N 0.637 120.823 120.200 -0.024 0.000 2.212 5007 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 5007 E C 0.528 177.055 176.600 -0.122 0.000 0.902 5007 E CA -1.122 55.247 56.400 -0.051 0.000 0.779 5007 E CB 1.489 31.175 29.700 -0.024 0.000 1.172 5007 E HN 0.233 nan 8.360 nan 0.000 0.409 5008 R N 4.589 125.002 120.500 -0.145 0.000 3.563 5008 R HA -0.044 4.295 4.340 -0.001 0.000 0.297 5008 R C -2.050 174.015 176.300 -0.392 0.000 0.645 5008 R CA -0.416 55.561 56.100 -0.204 0.000 1.048 5008 R CB -0.342 29.855 30.300 -0.171 0.000 0.914 5008 R HN 0.324 nan 8.270 nan 0.000 0.358 5009 P HA -0.125 nan 4.420 nan 0.000 0.267 5009 P C -0.226 176.819 177.300 -0.425 0.000 1.195 5009 P CA 0.304 63.221 63.100 -0.305 0.000 0.773 5009 P CB 0.311 31.948 31.700 -0.105 0.000 0.837 5010 F N -0.126 119.824 119.950 0.001 0.000 2.208 5010 F HA -0.077 4.450 4.527 -0.001 0.000 0.282 5010 F C 2.557 178.341 175.800 -0.027 0.000 1.071 5010 F CA 1.064 59.059 58.000 -0.009 0.000 1.228 5010 F CB -1.306 37.689 39.000 -0.009 0.000 1.088 5010 F HN 0.194 nan 8.300 nan 0.000 0.512 5011 S N 0.273 116.077 115.700 0.172 0.000 2.399 5011 S HA -0.380 4.089 4.470 -0.001 0.000 0.235 5011 S C 1.638 176.261 174.600 0.039 0.000 1.063 5011 S CA 1.973 60.222 58.200 0.082 0.000 1.070 5011 S CB -0.892 62.348 63.200 0.066 0.000 0.904 5011 S HN 0.561 nan 8.310 nan 0.000 0.456 5012 D N 0.852 121.267 120.400 0.024 0.000 2.321 5012 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 5012 D C 1.733 178.038 176.300 0.009 0.000 1.013 5012 D CA 1.946 55.949 54.000 0.005 0.000 0.863 5012 D CB -0.393 40.391 40.800 -0.027 0.000 1.011 5012 D HN 0.349 nan 8.370 nan 0.000 0.457 5013 I N -0.403 120.164 120.570 -0.005 0.000 2.617 5013 I HA 0.027 4.197 4.170 -0.001 0.000 0.256 5013 I C 1.936 177.921 176.117 -0.221 0.000 1.167 5013 I CA 0.712 62.012 61.300 0.000 0.000 1.469 5013 I CB -0.079 37.965 38.000 0.073 0.000 1.098 5013 I HN 0.286 nan 8.210 nan 0.000 0.436 5014 I N -0.409 119.985 120.570 -0.294 0.000 2.493 5014 I HA -0.196 3.973 4.170 -0.001 0.000 0.254 5014 I C 1.768 177.777 176.117 -0.181 0.000 1.160 5014 I CA 1.193 62.129 61.300 -0.608 0.000 1.445 5014 I CB -0.521 37.329 38.000 -0.250 0.000 1.086 5014 I HN 0.168 nan 8.210 nan 0.000 0.433 5015 T N -0.399 114.147 114.554 -0.014 0.000 3.069 5015 T HA 0.077 4.426 4.350 -0.001 0.000 0.252 5015 T C 0.856 175.642 174.700 0.144 0.000 1.053 5015 T CA 0.042 62.203 62.100 0.101 0.000 0.964 5015 T CB 0.023 68.923 68.868 0.054 0.000 1.005 5015 T HN 0.179 nan 8.240 nan 0.000 0.532 5016 S N 0.655 116.434 115.700 0.132 0.000 2.572 5016 S HA 0.133 4.602 4.470 -0.001 0.000 0.279 5016 S C 1.680 176.453 174.600 0.288 0.000 1.341 5016 S CA -0.560 57.741 58.200 0.168 0.000 1.043 5016 S CB 0.845 64.127 63.200 0.138 0.000 0.887 5016 S HN 0.136 nan 8.310 nan 0.000 0.516 5017 V N 5.699 125.733 119.914 0.200 0.000 2.453 5017 V HA -0.042 4.077 4.120 -0.001 0.000 0.247 5017 V C 2.554 178.777 176.094 0.215 0.000 1.048 5017 V CA 1.881 64.304 62.300 0.205 0.000 1.049 5017 V CB -1.025 30.866 31.823 0.114 0.000 0.672 5017 V HN 0.899 nan 8.190 nan 0.000 0.457 5018 R N -0.718 119.871 120.500 0.149 0.000 2.090 5018 R HA -0.174 4.166 4.340 -0.001 0.000 0.228 5018 R C 2.378 178.702 176.300 0.041 0.000 1.110 5018 R CA 1.502 57.648 56.100 0.077 0.000 0.973 5018 R CB -0.489 29.827 30.300 0.027 0.000 0.869 5018 R HN 0.579 nan 8.270 nan 0.000 0.440 5019 Y N 0.071 120.335 120.300 -0.061 0.000 2.014 5019 Y HA -0.315 4.234 4.550 -0.001 0.000 0.272 5019 Y C 1.528 177.305 175.900 -0.205 0.000 1.164 5019 Y CA 2.248 60.230 58.100 -0.197 0.000 1.114 5019 Y CB -0.852 37.541 38.460 -0.111 0.000 0.961 5019 Y HN 0.118 nan 8.280 nan 0.000 0.489 5020 W N -0.478 121.043 121.300 0.368 0.000 2.387 5020 W HA -0.146 4.513 4.660 -0.002 0.000 0.272 5020 W C 2.255 178.810 176.519 0.059 0.000 1.224 5020 W CA 1.537 59.019 57.345 0.228 0.000 1.210 5020 W CB -0.387 29.220 29.460 0.245 0.000 1.125 5020 W HN -0.029 nan 8.180 nan 0.000 0.572 5021 V N -0.430 119.590 119.914 0.176 0.000 2.825 5021 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 5021 V C 1.763 177.843 176.094 -0.024 0.000 1.068 5021 V CA 1.039 63.391 62.300 0.086 0.000 1.088 5021 V CB -0.445 31.423 31.823 0.074 0.000 0.733 5021 V HN 0.114 nan 8.190 nan 0.000 0.468 5022 I N 0.038 120.514 120.570 -0.157 0.000 2.193 5022 I HA -0.170 3.999 4.170 -0.001 0.000 0.240 5022 I C 2.510 178.512 176.117 -0.192 0.000 1.084 5022 I CA 1.743 62.907 61.300 -0.227 0.000 1.365 5022 I CB -0.525 37.221 38.000 -0.423 0.000 1.064 5022 I HN 0.356 nan 8.210 nan 0.000 0.410 5023 H N 0.251 119.182 119.070 -0.232 0.000 2.299 5023 H HA -0.162 4.393 4.556 -0.001 0.000 0.302 5023 H C 2.605 177.841 175.328 -0.153 0.000 1.078 5023 H CA 1.585 57.452 56.048 -0.303 0.000 1.323 5023 H CB -0.151 29.192 29.762 -0.697 0.000 1.381 5023 H HN 0.304 nan 8.280 nan 0.000 0.498 5024 S N 1.458 117.206 115.700 0.081 0.000 2.406 5024 S HA -0.295 4.174 4.470 -0.001 0.000 0.242 5024 S C 2.186 176.831 174.600 0.075 0.000 1.079 5024 S CA 2.274 60.559 58.200 0.142 0.000 1.133 5024 S CB -0.942 62.377 63.200 0.199 0.000 1.005 5024 S HN 0.565 nan 8.310 nan 0.000 0.443 5025 I N 0.874 121.473 120.570 0.050 0.000 2.286 5025 I HA -0.038 4.131 4.170 -0.001 0.000 0.245 5025 I C 2.767 178.900 176.117 0.027 0.000 1.104 5025 I CA 1.662 62.980 61.300 0.031 0.000 1.397 5025 I CB -1.613 36.398 38.000 0.018 0.000 1.072 5025 I HN 0.563 nan 8.210 nan 0.000 0.417 5026 T N -0.557 114.012 114.554 0.025 0.000 2.978 5026 T HA 0.055 4.404 4.350 -0.001 0.000 0.262 5026 T C 1.781 176.502 174.700 0.035 0.000 1.063 5026 T CA 0.555 62.673 62.100 0.029 0.000 1.140 5026 T CB -0.450 68.437 68.868 0.031 0.000 0.886 5026 T HN 0.172 nan 8.240 nan 0.000 0.470 5027 I N 3.150 123.731 120.570 0.018 0.000 2.052 5027 I HA -0.002 4.167 4.170 -0.001 0.000 0.235 5027 I C -0.743 175.426 176.117 0.088 0.000 1.046 5027 I CA 0.791 62.099 61.300 0.012 0.000 1.308 5027 I CB -1.599 36.379 38.000 -0.035 0.000 1.031 5027 I HN 0.185 nan 8.210 nan 0.000 0.395 5028 P HA -0.126 nan 4.420 nan 0.000 0.226 5028 P C 1.230 178.632 177.300 0.169 0.000 1.146 5028 P CA 1.462 64.640 63.100 0.130 0.000 0.773 5028 P CB -0.138 31.571 31.700 0.015 0.000 0.772 5029 A N -0.919 121.966 122.820 0.107 0.000 2.015 5029 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 5029 A C 2.022 179.671 177.584 0.107 0.000 1.163 5029 A CA 1.190 53.279 52.037 0.087 0.000 0.646 5029 A CB -1.177 17.853 19.000 0.050 0.000 0.806 5029 A HN 0.152 nan 8.150 nan 0.000 0.448 5030 L N -2.632 118.665 121.223 0.123 0.000 2.145 5030 L HA 0.016 4.356 4.340 -0.001 0.000 0.201 5030 L C 2.438 179.411 176.870 0.172 0.000 1.075 5030 L CA 1.131 56.039 54.840 0.112 0.000 0.773 5030 L CB -0.864 41.245 42.059 0.082 0.000 0.936 5030 L HN 0.448 nan 8.230 nan 0.000 0.451 5031 F N 0.932 120.934 119.950 0.087 0.000 2.120 5031 F HA -0.315 4.211 4.527 -0.001 0.000 0.300 5031 F C 2.466 178.395 175.800 0.216 0.000 1.095 5031 F CA 1.574 59.657 58.000 0.140 0.000 1.249 5031 F CB 0.033 39.114 39.000 0.136 0.000 0.995 5031 F HN -0.078 nan 8.300 nan 0.000 0.480 5032 I N 0.460 121.301 120.570 0.452 0.000 2.202 5032 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 5032 I C 2.725 178.976 176.117 0.225 0.000 1.091 5032 I CA 1.517 63.011 61.300 0.322 0.000 1.368 5032 I CB -1.705 36.397 38.000 0.169 0.000 1.058 5032 I HN 0.256 nan 8.210 nan 0.000 0.410 5033 A N 0.650 123.565 122.820 0.157 0.000 1.873 5033 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 5033 A C 2.464 180.138 177.584 0.151 0.000 1.193 5033 A CA 2.215 54.320 52.037 0.113 0.000 0.629 5033 A CB -1.514 17.524 19.000 0.063 0.000 0.826 5033 A HN 0.451 nan 8.150 nan 0.000 0.447 5034 G N -1.672 107.207 108.800 0.132 0.000 2.446 5034 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.217 5034 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.217 5034 G C 1.443 176.441 174.900 0.162 0.000 1.168 5034 G CA 1.034 46.215 45.100 0.135 0.000 0.771 5034 G HN 0.611 nan 8.290 nan 0.000 0.551 5035 W N 1.403 122.660 121.300 -0.071 0.000 2.318 5035 W HA -0.081 4.579 4.660 -0.001 0.000 0.313 5035 W C 2.387 178.900 176.519 -0.009 0.000 1.221 5035 W CA 1.369 58.673 57.345 -0.069 0.000 1.266 5035 W CB -0.707 28.730 29.460 -0.037 0.000 1.150 5035 W HN 0.230 nan 8.180 nan 0.000 0.496 5036 L N -0.587 120.859 121.223 0.372 0.000 2.083 5036 L HA -0.253 4.087 4.340 -0.001 0.000 0.209 5036 L C 2.563 179.572 176.870 0.231 0.000 1.083 5036 L CA 1.361 56.348 54.840 0.245 0.000 0.752 5036 L CB -1.411 40.738 42.059 0.150 0.000 0.899 5036 L HN -0.175 nan 8.230 nan 0.000 0.433 5037 F N 0.534 120.500 119.950 0.027 0.000 2.192 5037 F HA -0.192 4.334 4.527 -0.001 0.000 0.301 5037 F C 2.113 177.855 175.800 -0.097 0.000 1.079 5037 F CA 1.357 59.332 58.000 -0.042 0.000 1.303 5037 F CB -0.411 38.559 39.000 -0.051 0.000 1.024 5037 F HN -0.189 nan 8.300 nan 0.000 0.494 5038 V N -1.539 118.287 119.914 -0.147 0.000 2.379 5038 V HA -0.153 3.966 4.120 -0.001 0.000 0.243 5038 V C 2.573 178.553 176.094 -0.189 0.000 1.035 5038 V CA 1.578 63.674 62.300 -0.339 0.000 1.035 5038 V CB -0.821 30.813 31.823 -0.316 0.000 0.673 5038 V HN 0.327 nan 8.190 nan 0.000 0.457 5039 S N 0.218 115.935 115.700 0.029 0.000 2.353 5039 S HA -0.231 4.238 4.470 -0.001 0.000 0.222 5039 S C 2.145 176.772 174.600 0.046 0.000 1.035 5039 S CA 2.390 60.649 58.200 0.099 0.000 1.025 5039 S CB -0.455 62.889 63.200 0.240 0.000 0.902 5039 S HN 0.734 nan 8.310 nan 0.000 0.440 5040 T N 0.269 114.854 114.554 0.050 0.000 2.737 5040 T HA 0.014 4.363 4.350 -0.001 0.000 0.269 5040 T C 1.536 176.245 174.700 0.016 0.000 1.040 5040 T CA 1.397 63.524 62.100 0.044 0.000 1.142 5040 T CB -0.819 68.088 68.868 0.065 0.000 0.861 5040 T HN 0.788 nan 8.240 nan 0.000 0.456 5041 G N 0.073 108.832 108.800 -0.068 0.000 2.131 5041 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.223 5041 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.223 5041 G C 0.613 175.452 174.900 -0.102 0.000 0.990 5041 G CA 0.227 45.251 45.100 -0.127 0.000 0.671 5041 G HN 0.430 nan 8.290 nan 0.000 0.521 5042 L N 0.628 121.802 121.223 -0.083 0.000 2.179 5042 L HA 0.474 4.813 4.340 -0.001 0.000 0.208 5042 L C 3.051 179.864 176.870 -0.094 0.000 1.096 5042 L CA 2.635 57.483 54.840 0.012 0.000 0.779 5042 L CB -0.566 41.585 42.059 0.154 0.000 0.922 5042 L HN 0.560 nan 8.230 nan 0.000 0.443 5043 A N -0.916 121.592 122.820 -0.521 0.000 1.971 5043 A HA -0.313 4.006 4.320 -0.001 0.000 0.222 5043 A C 2.076 179.441 177.584 -0.365 0.000 1.182 5043 A CA 2.245 53.716 52.037 -0.944 0.000 0.649 5043 A CB -1.008 17.160 19.000 -1.387 0.000 0.818 5043 A HN 0.459 nan 8.150 nan 0.000 0.458 5044 Y N 0.882 121.068 120.300 -0.191 0.000 2.049 5044 Y HA -0.201 4.348 4.550 -0.001 0.000 0.277 5044 Y C 2.389 178.258 175.900 -0.052 0.000 1.143 5044 Y CA 1.220 59.267 58.100 -0.088 0.000 1.115 5044 Y CB -0.897 37.511 38.460 -0.086 0.000 0.975 5044 Y HN 0.421 nan 8.280 nan 0.000 0.487 5045 D N -0.464 120.013 120.400 0.128 0.000 2.218 5045 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 5045 D C 2.288 178.590 176.300 0.004 0.000 0.976 5045 D CA 1.235 55.272 54.000 0.062 0.000 0.853 5045 D CB -0.459 40.371 40.800 0.051 0.000 0.939 5045 D HN 0.223 nan 8.370 nan 0.000 0.481 5046 V N 0.214 120.075 119.914 -0.088 0.000 2.295 5046 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 5046 V C 1.519 177.409 176.094 -0.340 0.000 1.049 5046 V CA 1.423 63.542 62.300 -0.302 0.000 1.024 5046 V CB -0.399 31.128 31.823 -0.494 0.000 0.648 5046 V HN 0.169 nan 8.190 nan 0.000 0.447 5047 F N -0.751 119.259 119.950 0.100 0.000 2.805 5047 F HA 0.494 5.020 4.527 -0.001 0.000 0.317 5047 F C 1.641 177.483 175.800 0.071 0.000 1.146 5047 F CA 0.297 58.345 58.000 0.079 0.000 1.265 5047 F CB 0.536 39.577 39.000 0.069 0.000 0.992 5047 F HN 0.231 nan 8.300 nan 0.000 0.511 5048 G N 0.339 109.261 108.800 0.203 0.000 2.494 5048 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.252 5048 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.252 5048 G C 0.607 175.583 174.900 0.126 0.000 1.025 5048 G CA 0.879 46.062 45.100 0.138 0.000 0.638 5048 G HN 0.291 nan 8.290 nan 0.000 0.544 5049 T N 4.116 118.782 114.554 0.187 0.000 2.596 5049 T HA 0.322 4.671 4.350 -0.001 0.000 0.252 5049 T C -1.754 172.968 174.700 0.037 0.000 1.033 5049 T CA 0.598 62.800 62.100 0.170 0.000 1.215 5049 T CB 0.706 69.734 68.868 0.268 0.000 1.011 5049 T HN 0.382 nan 8.240 nan 0.000 0.498 5050 P HA 0.230 nan 4.420 nan 0.000 0.272 5050 P C -0.148 176.693 177.300 -0.765 0.000 1.223 5050 P CA -0.638 62.238 63.100 -0.373 0.000 0.784 5050 P CB 0.553 32.065 31.700 -0.313 0.000 0.923 5051 R N 2.167 122.099 120.500 -0.945 0.000 2.460 5051 R HA 0.458 4.797 4.340 -0.001 0.000 0.303 5051 R C -2.248 173.579 176.300 -0.787 0.000 0.968 5051 R CA -1.988 53.484 56.100 -1.047 0.000 0.889 5051 R CB -0.108 29.444 30.300 -1.247 0.000 1.123 5051 R HN 0.172 nan 8.270 nan 0.000 0.455 5052 P HA -0.360 nan 4.420 nan 0.000 0.228 5052 P C 0.547 177.733 177.300 -0.190 0.000 1.153 5052 P CA 1.914 64.855 63.100 -0.265 0.000 0.897 5052 P CB 0.022 31.694 31.700 -0.047 0.000 0.782 5053 D N -1.218 119.057 120.400 -0.209 0.000 2.263 5053 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 5053 D C -0.186 176.041 176.300 -0.122 0.000 0.971 5053 D CA 0.967 54.892 54.000 -0.126 0.000 0.867 5053 D CB 0.075 40.804 40.800 -0.118 0.000 0.929 5053 D HN 0.142 nan 8.370 nan 0.000 0.492 5054 S N -0.170 115.393 115.700 -0.230 0.000 2.359 5054 S HA 0.186 4.656 4.470 -0.001 0.000 0.148 5054 S C -0.464 174.031 174.600 -0.174 0.000 1.610 5054 S CA -0.688 57.417 58.200 -0.157 0.000 1.274 5054 S CB 0.319 63.429 63.200 -0.149 0.000 1.380 5054 S HN 0.130 nan 8.310 nan 0.000 0.380 5055 Y N 0.376 120.671 120.300 -0.010 0.000 2.422 5055 Y HA 0.391 4.941 4.550 -0.001 0.000 0.291 5055 Y C 0.166 176.002 175.900 -0.107 0.000 1.144 5055 Y CA -0.063 58.004 58.100 -0.055 0.000 1.208 5055 Y CB 0.181 38.639 38.460 -0.003 0.000 1.195 5055 Y HN 0.416 nan 8.280 nan 0.000 0.535 5056 Y N -0.618 119.751 120.300 0.115 0.000 2.446 5056 Y HA 0.609 5.158 4.550 -0.001 0.000 0.338 5056 Y C 0.625 176.534 175.900 0.014 0.000 1.055 5056 Y CA -1.596 56.524 58.100 0.033 0.000 1.101 5056 Y CB 0.830 39.300 38.460 0.015 0.000 1.221 5056 Y HN -0.023 nan 8.280 nan 0.000 0.460 5057 A N 1.424 124.339 122.820 0.157 0.000 2.297 5057 A HA 0.006 4.325 4.320 -0.001 0.000 0.279 5057 A C 1.465 179.103 177.584 0.090 0.000 1.219 5057 A CA 0.139 52.231 52.037 0.091 0.000 0.827 5057 A CB 0.165 19.206 19.000 0.068 0.000 1.129 5057 A HN 0.801 nan 8.150 nan 0.000 0.511 5058 Q N -1.418 118.413 119.800 0.052 0.000 2.008 5058 Q HA -0.073 4.266 4.340 -0.001 0.000 0.196 5058 Q C 1.924 177.935 176.000 0.019 0.000 0.973 5058 Q CA 1.725 57.547 55.803 0.031 0.000 0.826 5058 Q CB -0.334 28.415 28.738 0.018 0.000 0.894 5058 Q HN 0.760 nan 8.270 nan 0.000 0.439 5059 E N 1.195 121.407 120.200 0.020 0.000 2.014 5059 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 5059 E C 0.732 177.339 176.600 0.012 0.000 0.980 5059 E CA 0.431 56.836 56.400 0.009 0.000 0.807 5059 E CB -0.667 29.040 29.700 0.011 0.000 0.770 5059 E HN 0.550 nan 8.360 nan 0.000 0.451 5060 Q N 0.868 120.688 119.800 0.033 0.000 2.410 5060 Q HA -0.092 4.247 4.340 -0.001 0.000 0.329 5060 Q C 0.564 176.602 176.000 0.062 0.000 1.211 5060 Q CA 0.852 56.683 55.803 0.046 0.000 1.015 5060 Q CB 0.473 29.245 28.738 0.057 0.000 1.276 5060 Q HN -0.078 nan 8.270 nan 0.000 0.436 5061 R N 0.608 121.145 120.500 0.062 0.000 2.487 5061 R HA 0.196 4.536 4.340 -0.001 0.000 0.272 5061 R C 0.280 176.699 176.300 0.198 0.000 0.928 5061 R CA 0.222 56.355 56.100 0.055 0.000 1.077 5061 R CB 0.729 31.017 30.300 -0.020 0.000 1.265 5061 R HN 0.722 nan 8.270 nan 0.000 0.537 5062 S N 0.624 116.400 115.700 0.127 0.000 2.624 5062 S HA 0.325 4.795 4.470 -0.001 0.000 0.263 5062 S C 0.061 174.639 174.600 -0.037 0.000 1.287 5062 S CA -0.436 57.792 58.200 0.048 0.000 0.990 5062 S CB 0.512 63.695 63.200 -0.028 0.000 0.950 5062 S HN -0.007 nan 8.310 nan 0.000 0.561 5063 I N 2.944 123.428 120.570 -0.143 0.000 2.353 5063 I HA 0.380 4.549 4.170 -0.001 0.000 0.293 5063 I C -2.074 173.795 176.117 -0.415 0.000 0.992 5063 I CA -2.240 58.886 61.300 -0.290 0.000 1.268 5063 I CB 1.413 39.285 38.000 -0.214 0.000 1.387 5063 I HN 0.469 nan 8.210 nan 0.000 0.478 5064 P HA 0.105 nan 4.420 nan 0.000 0.241 5064 P C -0.779 176.196 177.300 -0.541 0.000 1.760 5064 P CA -0.101 62.416 63.100 -0.971 0.000 1.081 5064 P CB -0.227 31.139 31.700 -0.557 0.000 1.975 5065 L N 2.964 123.972 121.223 -0.359 0.000 2.292 5065 L HA 0.205 4.544 4.340 -0.001 0.000 0.284 5065 L C 0.088 177.139 176.870 0.302 0.000 1.065 5065 L CA -0.463 54.379 54.840 0.003 0.000 0.806 5065 L CB 1.600 43.641 42.059 -0.030 0.000 1.175 5065 L HN -0.079 nan 8.230 nan 0.000 0.431 5066 V N 5.944 125.999 119.914 0.236 0.000 2.458 5066 V HA -0.003 4.117 4.120 -0.001 0.000 0.287 5066 V C 1.417 177.581 176.094 0.116 0.000 1.009 5066 V CA 0.213 62.624 62.300 0.185 0.000 1.091 5066 V CB 0.196 32.073 31.823 0.090 0.000 0.960 5066 V HN 0.947 nan 8.190 nan 0.000 0.476 5067 T N 2.893 117.512 114.554 0.109 0.000 2.866 5067 T HA -0.003 4.346 4.350 -0.001 0.000 0.250 5067 T C 0.533 175.247 174.700 0.023 0.000 1.033 5067 T CA 0.767 62.908 62.100 0.068 0.000 1.145 5067 T CB 0.020 68.937 68.868 0.082 0.000 0.866 5067 T HN 0.776 nan 8.240 nan 0.000 0.434 5068 D N 0.471 120.876 120.400 0.009 0.000 2.425 5068 D HA 0.304 4.943 4.640 -0.001 0.000 0.240 5068 D C 1.226 177.509 176.300 -0.027 0.000 1.080 5068 D CA -0.758 53.241 54.000 -0.002 0.000 0.836 5068 D CB 1.114 41.931 40.800 0.028 0.000 1.125 5068 D HN 0.125 nan 8.370 nan 0.000 0.525 5069 R N 2.472 122.910 120.500 -0.104 0.000 2.185 5069 R HA -0.190 4.150 4.340 -0.001 0.000 0.247 5069 R C 0.637 176.824 176.300 -0.189 0.000 1.159 5069 R CA 1.460 57.440 56.100 -0.201 0.000 0.988 5069 R CB -0.394 29.682 30.300 -0.372 0.000 0.871 5069 R HN 0.346 nan 8.270 nan 0.000 0.458 5070 F N 0.795 120.741 119.950 -0.006 0.000 2.374 5070 F HA 0.177 4.704 4.527 -0.001 0.000 0.291 5070 F C 1.336 177.127 175.800 -0.015 0.000 1.084 5070 F CA 0.470 58.465 58.000 -0.009 0.000 1.413 5070 F CB 0.229 39.225 39.000 -0.007 0.000 1.099 5070 F HN -0.059 nan 8.300 nan 0.000 0.534 5071 E N 0.245 120.543 120.200 0.163 0.000 2.723 5071 E HA 0.333 4.683 4.350 -0.001 0.000 0.219 5071 E C 1.436 178.045 176.600 0.015 0.000 1.060 5071 E CA -0.003 56.439 56.400 0.070 0.000 1.291 5071 E CB 0.314 30.039 29.700 0.042 0.000 1.265 5071 E HN 0.193 nan 8.360 nan 0.000 0.438 5072 A N 0.837 123.670 122.820 0.022 0.000 1.898 5072 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 5072 A C 2.144 179.712 177.584 -0.027 0.000 1.181 5072 A CA 1.543 53.573 52.037 -0.012 0.000 0.620 5072 A CB -0.088 18.911 19.000 -0.003 0.000 0.819 5072 A HN 0.131 nan 8.150 nan 0.000 0.442 5073 K N -0.446 119.951 120.400 -0.005 0.000 2.059 5073 K HA -0.260 4.060 4.320 -0.001 0.000 0.212 5073 K C 2.223 178.798 176.600 -0.042 0.000 1.050 5073 K CA 2.156 58.438 56.287 -0.010 0.000 0.927 5073 K CB -0.316 32.188 32.500 0.006 0.000 0.714 5073 K HN 0.430 nan 8.250 nan 0.000 0.447 5074 Q N 0.409 120.176 119.800 -0.055 0.000 1.975 5074 Q HA -0.195 4.145 4.340 -0.001 0.000 0.205 5074 Q C 2.006 177.900 176.000 -0.176 0.000 0.990 5074 Q CA 2.017 57.767 55.803 -0.090 0.000 0.845 5074 Q CB -0.595 28.096 28.738 -0.079 0.000 0.913 5074 Q HN 0.336 nan 8.270 nan 0.000 0.420 5075 Q N -0.386 119.269 119.800 -0.242 0.000 1.928 5075 Q HA -0.253 4.086 4.340 -0.001 0.000 0.223 5075 Q C 1.970 177.667 176.000 -0.504 0.000 1.042 5075 Q CA 2.959 58.456 55.803 -0.510 0.000 0.892 5075 Q CB -1.202 27.312 28.738 -0.373 0.000 1.001 5075 Q HN 0.422 nan 8.270 nan 0.000 0.419 5076 V N -0.834 118.962 119.914 -0.196 0.000 2.251 5076 V HA -0.417 3.702 4.120 -0.001 0.000 0.259 5076 V C 1.890 177.967 176.094 -0.027 0.000 1.078 5076 V CA 2.664 64.954 62.300 -0.016 0.000 1.072 5076 V CB -1.253 30.584 31.823 0.025 0.000 0.681 5076 V HN 0.440 nan 8.190 nan 0.000 0.454 5077 E N 1.000 121.162 120.200 -0.063 0.000 2.002 5077 E HA -0.266 4.084 4.350 -0.001 0.000 0.205 5077 E C 2.440 179.015 176.600 -0.041 0.000 1.020 5077 E CA 2.584 58.962 56.400 -0.036 0.000 0.856 5077 E CB -0.677 28.998 29.700 -0.042 0.000 0.788 5077 E HN 0.905 nan 8.360 nan 0.000 0.477 5078 T N -1.087 113.395 114.554 -0.120 0.000 2.883 5078 T HA -0.243 4.106 4.350 -0.001 0.000 0.266 5078 T C 1.589 176.305 174.700 0.027 0.000 1.103 5078 T CA 1.451 63.490 62.100 -0.101 0.000 1.125 5078 T CB -0.606 68.144 68.868 -0.198 0.000 0.819 5078 T HN 0.170 nan 8.240 nan 0.000 0.536 5079 F N 0.234 120.186 119.950 0.004 0.000 2.208 5079 F HA 0.337 4.863 4.527 -0.001 0.000 0.282 5079 F C 2.430 178.230 175.800 -0.000 0.000 1.071 5079 F CA -0.166 57.834 58.000 0.000 0.000 1.228 5079 F CB -0.162 38.834 39.000 -0.006 0.000 1.088 5079 F HN 0.005 nan 8.300 nan 0.000 0.512 5080 L N 0.513 121.861 121.223 0.209 0.000 2.263 5080 L HA -0.245 4.094 4.340 -0.001 0.000 0.216 5080 L C 2.129 179.044 176.870 0.075 0.000 1.111 5080 L CA 0.835 55.738 54.840 0.106 0.000 0.773 5080 L CB -0.284 41.818 42.059 0.072 0.000 0.906 5080 L HN 0.211 nan 8.230 nan 0.000 0.439 5081 E N -0.048 120.199 120.200 0.078 0.000 1.987 5081 E HA -0.232 4.117 4.350 -0.001 0.000 0.200 5081 E C 2.007 178.643 176.600 0.059 0.000 0.990 5081 E CA 1.552 57.984 56.400 0.053 0.000 0.859 5081 E CB -0.275 29.448 29.700 0.038 0.000 0.805 5081 E HN 0.269 nan 8.360 nan 0.000 0.499 5082 Q N -0.045 119.801 119.800 0.076 0.000 2.173 5082 Q HA -0.169 4.170 4.340 -0.001 0.000 0.208 5082 Q C 0.645 176.682 176.000 0.063 0.000 0.989 5082 Q CA 0.605 56.450 55.803 0.069 0.000 0.872 5082 Q CB -0.929 27.863 28.738 0.090 0.000 0.909 5082 Q HN 0.240 nan 8.270 nan 0.000 0.420 5083 L N 2.234 123.503 121.223 0.076 0.000 2.540 5083 L HA -0.034 4.305 4.340 -0.001 0.000 0.276 5083 L C 0.972 177.865 176.870 0.037 0.000 1.212 5083 L CA 0.775 55.649 54.840 0.057 0.000 0.893 5083 L CB -0.016 42.081 42.059 0.062 0.000 1.138 5083 L HN 0.010 nan 8.230 nan 0.000 0.491 5084 K N 0.000 120.416 120.400 0.027 0.000 2.780 5084 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 5084 K CA 0.000 56.295 56.287 0.013 0.000 0.838 5084 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5084 K HN 0.000 nan 8.250 nan 0.000 0.543