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 3a0b_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 3.960 3.960 -0.000 0.000 0.244 5003 G C 0.000 174.894 174.900 -0.009 0.000 0.946 5003 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 5004 T N 1.161 115.710 114.554 -0.009 0.000 2.930 5004 T HA 0.465 4.815 4.350 -0.000 0.000 0.306 5004 T C -0.330 174.363 174.700 -0.012 0.000 1.045 5004 T CA 1.531 63.625 62.100 -0.009 0.000 1.134 5004 T CB 0.642 69.505 68.868 -0.009 0.000 0.961 5004 T HN 0.837 nan 8.240 nan 0.000 0.545 5005 T N 2.873 117.420 114.554 -0.012 0.000 3.170 5005 T HA 0.500 4.850 4.350 -0.000 0.000 0.315 5005 T C 0.738 175.430 174.700 -0.015 0.000 0.967 5005 T CA -0.211 61.879 62.100 -0.016 0.000 1.024 5005 T CB 0.339 69.196 68.868 -0.017 0.000 1.018 5005 T HN 0.686 nan 8.240 nan 0.000 0.449 5006 G N 3.505 112.295 108.800 -0.017 0.000 3.340 5006 G HA2 0.170 4.130 3.960 -0.000 0.000 0.240 5006 G HA3 0.170 4.130 3.960 -0.000 0.000 0.240 5006 G C 0.395 175.285 174.900 -0.017 0.000 1.327 5006 G CA -0.520 44.572 45.100 -0.014 0.000 1.170 5006 G HN 0.890 nan 8.290 nan 0.000 0.520 5007 E N 0.811 121.000 120.200 -0.019 0.000 2.491 5007 E HA 0.186 4.536 4.350 -0.000 0.000 0.250 5007 E C 0.373 176.973 176.600 0.001 0.000 1.061 5007 E CA -0.403 55.985 56.400 -0.019 0.000 0.942 5007 E CB 0.926 30.618 29.700 -0.013 0.000 0.957 5007 E HN -0.013 nan 8.360 nan 0.000 0.480 5008 R N 3.707 124.210 120.500 0.005 0.000 2.652 5008 R HA 0.194 4.534 4.340 -0.000 0.000 0.272 5008 R C -1.016 175.321 176.300 0.061 0.000 1.162 5008 R CA -1.459 54.658 56.100 0.028 0.000 1.199 5008 R CB -0.238 30.081 30.300 0.031 0.000 1.166 5008 R HN 0.530 nan 8.270 nan 0.000 0.597 5009 P HA -0.244 nan 4.420 nan 0.000 0.207 5009 P C 0.736 178.127 177.300 0.152 0.000 0.926 5009 P CA 1.397 64.535 63.100 0.064 0.000 0.982 5009 P CB -0.123 31.591 31.700 0.024 0.000 0.686 5010 F N -1.659 118.246 119.950 -0.074 0.000 2.540 5010 F HA -0.355 4.171 4.527 -0.001 0.000 0.731 5010 F C 1.688 177.418 175.800 -0.115 0.000 0.485 5010 F CA 2.505 60.450 58.000 -0.092 0.000 0.739 5010 F CB -2.102 36.861 39.000 -0.062 0.000 1.605 5010 F HN 0.035 nan 8.300 nan 0.000 0.273 5011 S N 0.497 116.166 115.700 -0.053 0.000 2.693 5011 S HA -0.110 4.360 4.470 -0.000 0.000 0.261 5011 S C 0.777 175.233 174.600 -0.239 0.000 0.981 5011 S CA 1.767 59.871 58.200 -0.160 0.000 0.984 5011 S CB -0.757 62.453 63.200 0.017 0.000 0.763 5011 S HN 0.764 nan 8.310 nan 0.000 0.546 5012 D N -1.711 118.502 120.400 -0.312 0.000 1.996 5012 D HA 0.023 4.663 4.640 -0.000 0.000 0.613 5012 D C 0.851 176.935 176.300 -0.361 0.000 0.806 5012 D CA -0.357 53.468 54.000 -0.292 0.000 1.127 5012 D CB -0.856 39.833 40.800 -0.185 0.000 1.417 5012 D HN 0.100 nan 8.370 nan 0.000 0.450 5013 I N 2.075 122.420 120.570 -0.375 0.000 3.018 5013 I HA -0.122 4.048 4.170 -0.000 0.000 0.277 5013 I C 1.812 177.446 176.117 -0.806 0.000 1.293 5013 I CA 1.107 62.152 61.300 -0.424 0.000 1.427 5013 I CB -0.449 37.358 38.000 -0.322 0.000 1.091 5013 I HN 0.482 nan 8.210 nan 0.000 0.500 5014 I N -4.296 115.785 120.570 -0.816 0.000 2.585 5014 I HA -0.076 4.094 4.170 -0.000 0.000 0.254 5014 I C 1.983 177.655 176.117 -0.742 0.000 1.129 5014 I CA 0.948 61.655 61.300 -0.987 0.000 1.455 5014 I CB -1.151 36.453 38.000 -0.659 0.000 1.111 5014 I HN -0.082 nan 8.210 nan 0.000 0.433 5015 T N 1.054 115.290 114.554 -0.529 0.000 3.035 5015 T HA -0.020 4.329 4.350 -0.000 0.000 0.268 5015 T C 1.098 175.651 174.700 -0.245 0.000 1.109 5015 T CA 0.654 62.517 62.100 -0.395 0.000 1.119 5015 T CB -0.348 68.351 68.868 -0.281 0.000 0.900 5015 T HN 0.400 nan 8.240 nan 0.000 0.503 5016 S N 1.804 117.374 115.700 -0.217 0.000 2.784 5016 S HA -0.023 4.447 4.470 -0.000 0.000 0.322 5016 S C 1.757 176.400 174.600 0.071 0.000 1.234 5016 S CA -0.264 57.907 58.200 -0.048 0.000 1.064 5016 S CB 0.266 63.461 63.200 -0.008 0.000 0.787 5016 S HN 0.315 nan 8.310 nan 0.000 0.506 5017 V N 5.304 125.253 119.914 0.058 0.000 2.407 5017 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 5017 V C 2.212 178.389 176.094 0.138 0.000 1.055 5017 V CA 1.932 64.286 62.300 0.090 0.000 1.049 5017 V CB -1.100 30.757 31.823 0.055 0.000 0.662 5017 V HN 0.981 nan 8.190 nan 0.000 0.455 5018 R N -1.103 119.481 120.500 0.139 0.000 2.299 5018 R HA 0.042 4.382 4.340 -0.000 0.000 0.197 5018 R C 2.072 178.510 176.300 0.230 0.000 0.971 5018 R CA 0.723 56.913 56.100 0.150 0.000 1.030 5018 R CB -0.684 29.688 30.300 0.120 0.000 0.932 5018 R HN 0.593 nan 8.270 nan 0.000 0.477 5019 Y N 0.792 121.174 120.300 0.137 0.000 2.144 5019 Y HA -0.130 4.420 4.550 -0.000 0.000 0.272 5019 Y C 1.161 177.281 175.900 0.366 0.000 1.092 5019 Y CA 0.999 59.211 58.100 0.187 0.000 1.080 5019 Y CB -0.195 38.254 38.460 -0.019 0.000 1.003 5019 Y HN -0.035 nan 8.280 nan 0.000 0.477 5020 W N 0.524 121.873 121.300 0.082 0.000 2.782 5020 W HA -0.070 4.590 4.660 -0.001 0.000 0.248 5020 W C 1.419 177.936 176.519 -0.003 0.000 1.265 5020 W CA 0.474 57.819 57.345 -0.001 0.000 1.316 5020 W CB -0.818 28.702 29.460 0.100 0.000 1.140 5020 W HN 0.036 nan 8.180 nan 0.000 0.665 5021 V N -0.771 119.257 119.914 0.189 0.000 2.695 5021 V HA -0.082 4.038 4.120 -0.000 0.000 0.230 5021 V C 1.613 177.725 176.094 0.029 0.000 1.110 5021 V CA 0.506 62.861 62.300 0.092 0.000 1.159 5021 V CB -0.853 31.026 31.823 0.094 0.000 0.875 5021 V HN -0.242 nan 8.190 nan 0.000 0.502 5022 I N -0.068 120.526 120.570 0.040 0.000 3.369 5022 I HA -0.098 4.072 4.170 -0.000 0.000 0.288 5022 I C 1.577 177.565 176.117 -0.214 0.000 1.321 5022 I CA 1.458 62.729 61.300 -0.048 0.000 1.358 5022 I CB -0.588 37.402 38.000 -0.016 0.000 1.038 5022 I HN 0.386 nan 8.210 nan 0.000 0.516 5023 H N -2.670 116.295 119.070 -0.175 0.000 3.046 5023 H HA 0.252 4.808 4.556 -0.000 0.000 0.262 5023 H C 2.079 177.276 175.328 -0.219 0.000 1.044 5023 H CA 0.657 56.548 56.048 -0.261 0.000 1.209 5023 H CB 0.478 29.894 29.762 -0.576 0.000 1.507 5023 H HN 0.147 nan 8.280 nan 0.000 0.507 5024 S N -0.065 115.574 115.700 -0.102 0.000 2.593 5024 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 5024 S C 1.212 175.745 174.600 -0.111 0.000 0.966 5024 S CA 0.241 58.356 58.200 -0.143 0.000 0.914 5024 S CB -0.127 62.999 63.200 -0.123 0.000 0.776 5024 S HN 0.397 nan 8.310 nan 0.000 0.523 5025 I N 0.460 120.965 120.570 -0.110 0.000 4.244 5025 I HA 0.053 4.223 4.170 -0.000 0.000 0.318 5025 I C 2.358 178.415 176.117 -0.101 0.000 1.282 5025 I CA 0.751 61.993 61.300 -0.096 0.000 1.276 5025 I CB -0.177 37.770 38.000 -0.088 0.000 1.183 5025 I HN 0.327 nan 8.210 nan 0.000 0.431 5026 T N 0.104 114.572 114.554 -0.143 0.000 2.852 5026 T HA 0.041 4.391 4.350 -0.000 0.000 0.256 5026 T C 1.968 176.638 174.700 -0.050 0.000 1.038 5026 T CA 0.495 62.517 62.100 -0.130 0.000 1.141 5026 T CB -0.255 68.458 68.868 -0.259 0.000 0.869 5026 T HN -0.033 nan 8.240 nan 0.000 0.439 5027 I N 2.824 123.375 120.570 -0.030 0.000 2.069 5027 I HA -0.067 4.103 4.170 -0.000 0.000 0.237 5027 I C -0.461 175.706 176.117 0.084 0.000 1.053 5027 I CA 1.231 62.554 61.300 0.038 0.000 1.311 5027 I CB -2.685 35.329 38.000 0.023 0.000 1.030 5027 I HN 0.220 nan 8.210 nan 0.000 0.398 5028 P HA -0.031 nan 4.420 nan 0.000 0.220 5028 P C 1.359 178.684 177.300 0.042 0.000 1.148 5028 P CA 1.537 64.654 63.100 0.028 0.000 0.803 5028 P CB 0.003 31.661 31.700 -0.070 0.000 0.782 5029 A N -1.457 121.372 122.820 0.015 0.000 2.206 5029 A HA -0.002 4.317 4.320 -0.000 0.000 0.211 5029 A C 1.873 179.484 177.584 0.045 0.000 1.158 5029 A CA 0.840 52.884 52.037 0.012 0.000 0.761 5029 A CB -0.915 18.074 19.000 -0.019 0.000 0.801 5029 A HN 0.120 nan 8.150 nan 0.000 0.473 5030 L N -2.668 118.602 121.223 0.077 0.000 2.515 5030 L HA 0.182 4.522 4.340 -0.000 0.000 0.202 5030 L C 2.055 179.012 176.870 0.144 0.000 1.056 5030 L CA 0.910 55.801 54.840 0.085 0.000 0.847 5030 L CB -0.941 41.153 42.059 0.058 0.000 1.131 5030 L HN 0.418 nan 8.230 nan 0.000 0.484 5031 F N 2.485 122.459 119.950 0.040 0.000 2.015 5031 F HA -0.304 4.222 4.527 -0.000 0.000 0.297 5031 F C 2.329 178.214 175.800 0.142 0.000 1.141 5031 F CA 2.720 60.770 58.000 0.084 0.000 1.192 5031 F CB -0.526 38.514 39.000 0.068 0.000 0.957 5031 F HN 0.171 nan 8.300 nan 0.000 0.491 5032 I N 0.069 120.972 120.570 0.555 0.000 2.614 5032 I HA 0.040 4.209 4.170 -0.000 0.000 0.258 5032 I C 2.237 178.500 176.117 0.243 0.000 1.189 5032 I CA 1.200 62.706 61.300 0.343 0.000 1.462 5032 I CB -2.012 35.998 38.000 0.016 0.000 1.092 5032 I HN 0.137 nan 8.210 nan 0.000 0.442 5033 A N 1.807 124.737 122.820 0.183 0.000 1.865 5033 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 5033 A C 2.456 180.152 177.584 0.188 0.000 1.191 5033 A CA 2.116 54.238 52.037 0.142 0.000 0.623 5033 A CB -1.711 17.347 19.000 0.097 0.000 0.826 5033 A HN 0.528 nan 8.150 nan 0.000 0.444 5034 G N -2.006 106.895 108.800 0.169 0.000 2.403 5034 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 5034 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 5034 G C 1.406 176.456 174.900 0.250 0.000 1.154 5034 G CA 0.866 46.053 45.100 0.145 0.000 0.784 5034 G HN 0.640 nan 8.290 nan 0.000 0.538 5035 W N 1.510 122.860 121.300 0.083 0.000 2.350 5035 W HA -0.012 4.648 4.660 0.000 0.000 0.289 5035 W C 1.820 178.405 176.519 0.111 0.000 1.215 5035 W CA 0.872 58.283 57.345 0.111 0.000 1.236 5035 W CB -0.390 29.197 29.460 0.212 0.000 1.130 5035 W HN 0.215 nan 8.180 nan 0.000 0.541 5036 L N -0.747 120.754 121.223 0.463 0.000 2.313 5036 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 5036 L C 2.428 179.435 176.870 0.228 0.000 1.119 5036 L CA 0.680 55.707 54.840 0.312 0.000 0.809 5036 L CB -1.083 41.090 42.059 0.190 0.000 0.933 5036 L HN -0.201 nan 8.230 nan 0.000 0.449 5037 F N 0.036 120.047 119.950 0.102 0.000 2.293 5037 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 5037 F C 2.052 177.856 175.800 0.006 0.000 1.086 5037 F CA 1.136 59.166 58.000 0.050 0.000 1.375 5037 F CB 0.208 39.238 39.000 0.049 0.000 1.045 5037 F HN -0.237 nan 8.300 nan 0.000 0.516 5038 V N -1.913 118.127 119.914 0.210 0.000 2.500 5038 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 5038 V C 2.350 178.446 176.094 0.004 0.000 1.039 5038 V CA 1.568 63.883 62.300 0.025 0.000 1.053 5038 V CB -0.326 31.451 31.823 -0.077 0.000 0.695 5038 V HN 0.278 nan 8.190 nan 0.000 0.463 5039 S N -0.305 115.485 115.700 0.150 0.000 2.419 5039 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 5039 S C 2.041 176.714 174.600 0.121 0.000 1.016 5039 S CA 2.056 60.385 58.200 0.215 0.000 0.974 5039 S CB -0.238 63.238 63.200 0.459 0.000 0.786 5039 S HN 0.685 nan 8.310 nan 0.000 0.492 5040 T N -0.108 114.484 114.554 0.062 0.000 2.896 5040 T HA 0.229 4.579 4.350 -0.000 0.000 0.263 5040 T C 1.461 176.172 174.700 0.017 0.000 1.050 5040 T CA 1.128 63.239 62.100 0.018 0.000 1.140 5040 T CB -0.245 68.594 68.868 -0.048 0.000 0.877 5040 T HN 0.632 nan 8.240 nan 0.000 0.457 5041 G N 0.393 109.172 108.800 -0.034 0.000 2.184 5041 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 5041 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 5041 G C 0.793 175.621 174.900 -0.119 0.000 0.995 5041 G CA 0.308 45.405 45.100 -0.005 0.000 0.651 5041 G HN 0.396 nan 8.290 nan 0.000 0.511 5042 L N 1.284 122.373 121.223 -0.224 0.000 2.034 5042 L HA 0.102 4.442 4.340 -0.000 0.000 0.217 5042 L C 3.091 179.697 176.870 -0.440 0.000 1.077 5042 L CA 3.347 57.932 54.840 -0.426 0.000 0.769 5042 L CB -0.967 40.630 42.059 -0.769 0.000 0.890 5042 L HN 0.982 nan 8.230 nan 0.000 0.435 5043 A N -1.085 121.548 122.820 -0.312 0.000 1.873 5043 A HA -0.356 3.963 4.320 -0.000 0.000 0.219 5043 A C 1.957 179.708 177.584 0.278 0.000 1.269 5043 A CA 2.597 54.789 52.037 0.259 0.000 0.671 5043 A CB -1.492 17.568 19.000 0.099 0.000 0.842 5043 A HN 0.558 nan 8.150 nan 0.000 0.460 5044 Y N 0.662 121.080 120.300 0.198 0.000 1.844 5044 Y HA -0.341 4.209 4.550 -0.000 0.000 0.223 5044 Y C 2.281 178.234 175.900 0.089 0.000 1.102 5044 Y CA 1.622 59.803 58.100 0.134 0.000 1.022 5044 Y CB -1.438 37.040 38.460 0.031 0.000 0.874 5044 Y HN 0.454 nan 8.280 nan 0.000 0.522 5045 D N -0.313 120.197 120.400 0.184 0.000 2.322 5045 D HA -0.147 4.493 4.640 -0.000 0.000 0.210 5045 D C 2.093 178.363 176.300 -0.050 0.000 0.983 5045 D CA 1.593 55.617 54.000 0.040 0.000 0.902 5045 D CB -0.369 40.425 40.800 -0.010 0.000 0.905 5045 D HN 0.293 nan 8.370 nan 0.000 0.483 5046 V N -0.202 119.642 119.914 -0.117 0.000 2.379 5046 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 5046 V C 1.807 177.596 176.094 -0.508 0.000 1.035 5046 V CA 1.211 63.277 62.300 -0.391 0.000 1.035 5046 V CB -0.391 31.075 31.823 -0.594 0.000 0.673 5046 V HN 0.066 nan 8.190 nan 0.000 0.457 5047 F N 0.090 120.102 119.950 0.105 0.000 2.717 5047 F HA 0.537 5.064 4.527 0.000 0.000 0.295 5047 F C 1.924 177.765 175.800 0.068 0.000 1.117 5047 F CA 0.762 58.812 58.000 0.083 0.000 1.361 5047 F CB 0.025 39.077 39.000 0.086 0.000 1.112 5047 F HN 0.241 nan 8.300 nan 0.000 0.594 5048 G N -0.092 108.840 108.800 0.219 0.000 2.232 5048 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 5048 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 5048 G C 0.445 175.434 174.900 0.148 0.000 0.996 5048 G CA -0.031 45.152 45.100 0.139 0.000 0.626 5048 G HN 0.217 nan 8.290 nan 0.000 0.509 5049 T N 3.323 118.019 114.554 0.236 0.000 2.897 5049 T HA 0.361 4.710 4.350 -0.000 0.000 0.304 5049 T C -1.987 172.774 174.700 0.102 0.000 1.051 5049 T CA 0.757 62.986 62.100 0.214 0.000 1.132 5049 T CB 0.980 70.032 68.868 0.307 0.000 1.066 5049 T HN 0.281 nan 8.240 nan 0.000 0.518 5050 P HA 0.336 nan 4.420 nan 0.000 0.284 5050 P C -0.251 176.670 177.300 -0.632 0.000 1.258 5050 P CA -0.881 61.978 63.100 -0.402 0.000 0.824 5050 P CB 0.712 32.061 31.700 -0.584 0.000 1.038 5051 R N 3.288 123.346 120.500 -0.737 0.000 2.490 5051 R HA 0.144 4.484 4.340 -0.000 0.000 0.280 5051 R C -1.567 174.421 176.300 -0.520 0.000 1.077 5051 R CA -1.825 53.849 56.100 -0.710 0.000 1.065 5051 R CB -0.551 29.412 30.300 -0.562 0.000 1.003 5051 R HN 0.422 nan 8.270 nan 0.000 0.470 5052 P HA -0.186 nan 4.420 nan 0.000 0.227 5052 P C 0.178 177.473 177.300 -0.008 0.000 1.145 5052 P CA 1.323 64.415 63.100 -0.014 0.000 0.769 5052 P CB 0.245 32.001 31.700 0.093 0.000 0.769 5053 D N -1.858 118.465 120.400 -0.128 0.000 2.423 5053 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 5053 D C 0.784 177.029 176.300 -0.092 0.000 1.068 5053 D CA 0.221 54.185 54.000 -0.058 0.000 0.860 5053 D CB -0.695 40.068 40.800 -0.062 0.000 0.992 5053 D HN -0.108 nan 8.370 nan 0.000 0.504 5054 S N -0.003 115.542 115.700 -0.258 0.000 2.577 5054 S HA 0.243 4.713 4.470 -0.000 0.000 0.239 5054 S C -0.416 174.009 174.600 -0.292 0.000 1.236 5054 S CA -0.561 57.491 58.200 -0.247 0.000 1.233 5054 S CB -0.335 62.697 63.200 -0.280 0.000 0.908 5054 S HN 0.193 nan 8.310 nan 0.000 0.493 5055 Y N -0.153 120.151 120.300 0.007 0.000 2.331 5055 Y HA 0.350 4.900 4.550 0.000 0.000 0.282 5055 Y C 0.291 176.138 175.900 -0.089 0.000 1.140 5055 Y CA -0.228 57.838 58.100 -0.057 0.000 1.198 5055 Y CB -0.083 38.360 38.460 -0.028 0.000 1.159 5055 Y HN 0.227 nan 8.280 nan 0.000 0.512 5056 Y N -0.156 120.253 120.300 0.181 0.000 2.419 5056 Y HA 0.593 5.142 4.550 -0.000 0.000 0.328 5056 Y C 0.601 176.534 175.900 0.056 0.000 1.162 5056 Y CA -1.697 56.463 58.100 0.100 0.000 1.174 5056 Y CB 0.454 38.961 38.460 0.078 0.000 1.228 5056 Y HN 0.068 nan 8.280 nan 0.000 0.473 5057 A N 1.356 124.296 122.820 0.200 0.000 2.455 5057 A HA -0.024 4.296 4.320 -0.000 0.000 0.244 5057 A C 1.506 179.144 177.584 0.091 0.000 1.099 5057 A CA -0.278 51.820 52.037 0.101 0.000 0.786 5057 A CB 0.186 19.224 19.000 0.063 0.000 1.051 5057 A HN 0.834 nan 8.150 nan 0.000 0.508 5058 Q N -1.008 118.820 119.800 0.047 0.000 2.368 5058 Q HA -0.153 4.187 4.340 -0.000 0.000 0.210 5058 Q C 0.956 176.969 176.000 0.021 0.000 0.982 5058 Q CA 2.191 58.012 55.803 0.030 0.000 0.884 5058 Q CB 0.053 28.799 28.738 0.013 0.000 0.933 5058 Q HN 0.829 nan 8.270 nan 0.000 0.460 5059 E N -0.716 119.501 120.200 0.027 0.000 3.034 5059 E HA 0.061 4.411 4.350 -0.000 0.000 0.237 5059 E C -0.483 176.130 176.600 0.021 0.000 1.117 5059 E CA -0.207 56.200 56.400 0.012 0.000 0.969 5059 E CB -0.244 29.459 29.700 0.005 0.000 2.998 5059 E HN 0.126 nan 8.360 nan 0.000 0.581 5060 Q N 1.413 121.232 119.800 0.032 0.000 2.957 5060 Q HA -0.245 4.095 4.340 -0.000 0.000 0.402 5060 Q C 0.038 176.094 176.000 0.092 0.000 1.247 5060 Q CA 1.104 56.937 55.803 0.050 0.000 1.099 5060 Q CB 0.288 29.057 28.738 0.051 0.000 1.215 5060 Q HN 0.331 nan 8.270 nan 0.000 0.516 5061 R N 1.798 122.349 120.500 0.084 0.000 2.393 5061 R HA 0.183 4.523 4.340 -0.000 0.000 0.244 5061 R C 0.104 176.563 176.300 0.266 0.000 0.920 5061 R CA 0.220 56.385 56.100 0.109 0.000 1.076 5061 R CB 0.417 30.721 30.300 0.007 0.000 1.119 5061 R HN 0.587 nan 8.270 nan 0.000 0.524 5062 S N 0.161 115.994 115.700 0.221 0.000 2.606 5062 S HA 0.217 4.686 4.470 -0.000 0.000 0.257 5062 S C 0.054 174.761 174.600 0.177 0.000 1.327 5062 S CA -0.057 58.251 58.200 0.181 0.000 0.984 5062 S CB 0.737 64.013 63.200 0.126 0.000 0.941 5062 S HN 0.111 nan 8.310 nan 0.000 0.576 5063 I N 2.685 123.313 120.570 0.098 0.000 2.436 5063 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 5063 I C -2.197 173.962 176.117 0.071 0.000 1.010 5063 I CA -2.562 58.730 61.300 -0.013 0.000 1.098 5063 I CB 1.312 39.290 38.000 -0.036 0.000 1.266 5063 I HN 0.385 nan 8.210 nan 0.000 0.434 5064 P HA 0.063 nan 4.420 nan 0.000 0.235 5064 P C -0.296 176.883 177.300 -0.203 0.000 1.720 5064 P CA -0.306 62.881 63.100 0.144 0.000 1.003 5064 P CB 0.011 31.829 31.700 0.197 0.000 1.968 5065 L N 2.576 123.710 121.223 -0.148 0.000 2.433 5065 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 5065 L C 0.717 177.371 176.870 -0.360 0.000 1.128 5065 L CA -0.154 54.571 54.840 -0.193 0.000 0.875 5065 L CB 0.924 42.934 42.059 -0.082 0.000 1.171 5065 L HN -0.017 nan 8.230 nan 0.000 0.463 5066 V N 5.487 125.187 119.914 -0.356 0.000 2.442 5066 V HA -0.095 4.025 4.120 -0.000 0.000 0.272 5066 V C 1.849 177.791 176.094 -0.253 0.000 0.989 5066 V CA 0.655 62.729 62.300 -0.377 0.000 1.123 5066 V CB 0.056 31.722 31.823 -0.262 0.000 1.008 5066 V HN 1.008 nan 8.190 nan 0.000 0.469 5067 T N 1.880 116.287 114.554 -0.244 0.000 2.614 5067 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 5067 T C 0.771 175.386 174.700 -0.142 0.000 1.055 5067 T CA 1.260 63.283 62.100 -0.129 0.000 1.162 5067 T CB -0.103 68.736 68.868 -0.048 0.000 0.863 5067 T HN 0.781 nan 8.240 nan 0.000 0.414 5068 D N 0.798 121.071 120.400 -0.212 0.000 2.478 5068 D HA 0.178 4.818 4.640 -0.000 0.000 0.263 5068 D C 1.280 177.389 176.300 -0.319 0.000 1.153 5068 D CA -0.825 52.989 54.000 -0.310 0.000 1.038 5068 D CB 1.418 41.867 40.800 -0.585 0.000 1.120 5068 D HN 0.337 nan 8.370 nan 0.000 0.564 5069 R N -0.111 120.172 120.500 -0.362 0.000 2.140 5069 R HA 0.033 4.373 4.340 -0.000 0.000 0.200 5069 R C 2.316 178.520 176.300 -0.160 0.000 1.069 5069 R CA 0.519 56.507 56.100 -0.187 0.000 1.088 5069 R CB -1.514 28.771 30.300 -0.025 0.000 1.012 5069 R HN 0.533 nan 8.270 nan 0.000 0.500 5070 F N 1.820 121.767 119.950 -0.004 0.000 2.234 5070 F HA 0.201 4.728 4.527 -0.000 0.000 0.299 5070 F C 1.404 177.205 175.800 0.001 0.000 1.087 5070 F CA 0.893 58.893 58.000 -0.001 0.000 1.340 5070 F CB -0.273 38.728 39.000 0.002 0.000 1.031 5070 F HN 0.084 nan 8.300 nan 0.000 0.500 5071 E N 0.042 120.038 120.200 -0.339 0.000 2.693 5071 E HA 0.412 4.762 4.350 -0.000 0.000 0.214 5071 E C 1.772 178.270 176.600 -0.170 0.000 0.990 5071 E CA 0.370 56.694 56.400 -0.125 0.000 1.047 5071 E CB 0.095 29.765 29.700 -0.050 0.000 1.039 5071 E HN 0.265 nan 8.360 nan 0.000 0.475 5072 A N 1.275 123.967 122.820 -0.214 0.000 1.957 5072 A HA -0.413 3.907 4.320 -0.000 0.000 0.224 5072 A C 2.038 179.555 177.584 -0.113 0.000 1.287 5072 A CA 2.349 54.281 52.037 -0.175 0.000 0.682 5072 A CB -0.530 18.388 19.000 -0.138 0.000 0.833 5072 A HN 0.336 nan 8.150 nan 0.000 0.482 5073 K N -1.324 119.038 120.400 -0.063 0.000 2.009 5073 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 5073 K C 2.345 178.942 176.600 -0.005 0.000 1.049 5073 K CA 1.921 58.192 56.287 -0.028 0.000 0.929 5073 K CB -0.239 32.257 32.500 -0.006 0.000 0.714 5073 K HN 0.447 nan 8.250 nan 0.000 0.440 5074 Q N 0.897 120.700 119.800 0.005 0.000 2.133 5074 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 5074 Q C 1.982 178.028 176.000 0.075 0.000 0.991 5074 Q CA 2.023 57.847 55.803 0.036 0.000 0.867 5074 Q CB -0.268 28.494 28.738 0.039 0.000 0.911 5074 Q HN 0.326 nan 8.270 nan 0.000 0.417 5075 Q N -0.777 119.058 119.800 0.060 0.000 2.002 5075 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 5075 Q C 2.134 178.288 176.000 0.257 0.000 0.988 5075 Q CA 1.910 57.821 55.803 0.180 0.000 0.843 5075 Q CB -0.559 28.128 28.738 -0.086 0.000 0.908 5075 Q HN 0.339 nan 8.270 nan 0.000 0.420 5076 V N 0.718 120.641 119.914 0.015 0.000 2.453 5076 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 5076 V C 2.121 178.283 176.094 0.113 0.000 1.068 5076 V CA 2.046 64.363 62.300 0.027 0.000 1.070 5076 V CB -0.599 31.205 31.823 -0.031 0.000 0.664 5076 V HN 0.354 nan 8.190 nan 0.000 0.461 5077 E N 1.059 121.318 120.200 0.097 0.000 2.007 5077 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 5077 E C 2.418 179.074 176.600 0.094 0.000 0.999 5077 E CA 2.208 58.654 56.400 0.076 0.000 0.811 5077 E CB -0.481 29.251 29.700 0.054 0.000 0.762 5077 E HN 0.753 nan 8.360 nan 0.000 0.450 5078 T N -1.591 113.029 114.554 0.111 0.000 2.833 5078 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 5078 T C 1.735 176.449 174.700 0.023 0.000 1.054 5078 T CA 1.044 63.172 62.100 0.047 0.000 1.135 5078 T CB -0.564 68.305 68.868 0.002 0.000 0.869 5078 T HN 0.079 nan 8.240 nan 0.000 0.466 5079 F N 0.765 120.706 119.950 -0.015 0.000 2.365 5079 F HA 0.292 4.819 4.527 -0.000 0.000 0.300 5079 F C 2.090 177.880 175.800 -0.017 0.000 1.090 5079 F CA 0.261 58.252 58.000 -0.015 0.000 1.408 5079 F CB -0.337 38.650 39.000 -0.021 0.000 1.060 5079 F HN 0.137 nan 8.300 nan 0.000 0.534 5080 L N -0.306 121.007 121.223 0.150 0.000 2.062 5080 L HA -0.139 4.201 4.340 -0.000 0.000 0.202 5080 L C 2.585 179.472 176.870 0.028 0.000 1.079 5080 L CA 1.237 56.119 54.840 0.070 0.000 0.755 5080 L CB -0.659 41.430 42.059 0.051 0.000 0.913 5080 L HN 0.058 nan 8.230 nan 0.000 0.445 5081 E N 0.047 120.258 120.200 0.019 0.000 2.253 5081 E HA -0.360 3.990 4.350 -0.000 0.000 0.202 5081 E C 1.728 178.320 176.600 -0.013 0.000 1.014 5081 E CA 1.733 58.132 56.400 -0.001 0.000 0.823 5081 E CB -0.417 29.281 29.700 -0.004 0.000 0.736 5081 E HN 0.335 nan 8.360 nan 0.000 0.478 5082 Q N 0.707 120.496 119.800 -0.019 0.000 1.914 5082 Q HA -0.244 4.096 4.340 -0.000 0.000 0.222 5082 Q C 2.188 178.177 176.000 -0.019 0.000 1.031 5082 Q CA 2.963 58.743 55.803 -0.038 0.000 0.886 5082 Q CB -0.639 28.070 28.738 -0.048 0.000 0.982 5082 Q HN 0.529 nan 8.270 nan 0.000 0.417 5083 L N -0.497 120.725 121.223 -0.003 0.000 2.082 5083 L HA -0.230 4.110 4.340 -0.000 0.000 0.223 5083 L C 0.854 177.720 176.870 -0.006 0.000 1.086 5083 L CA 2.204 57.046 54.840 0.003 0.000 0.793 5083 L CB -2.358 39.701 42.059 0.001 0.000 0.896 5083 L HN 0.450 nan 8.230 nan 0.000 0.441 5084 K N 0.000 120.392 120.400 -0.014 0.000 2.780 5084 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5084 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 5084 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 5084 K HN 0.000 nan 8.250 nan 0.000 0.543