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_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 0.000 177.589 177.584 0.008 0.000 1.274 5002 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5002 A CB 0.000 19.002 19.000 0.003 0.000 0.831 5003 R N 1.398 121.904 120.500 0.010 0.000 2.486 5003 R HA 0.636 4.976 4.340 -0.000 0.000 0.286 5003 R C 0.563 176.876 176.300 0.021 0.000 0.999 5003 R CA -0.665 55.444 56.100 0.015 0.000 0.993 5003 R CB 0.789 31.098 30.300 0.015 0.000 1.084 5003 R HN 0.876 nan 8.270 nan 0.000 0.487 5004 R N 0.983 121.498 120.500 0.026 0.000 2.822 5004 R HA 0.355 4.695 4.340 -0.000 0.000 0.277 5004 R C -0.603 175.727 176.300 0.050 0.000 1.102 5004 R CA -0.302 55.820 56.100 0.037 0.000 1.207 5004 R CB 0.461 30.782 30.300 0.036 0.000 1.139 5004 R HN 0.647 nan 8.270 nan 0.000 0.557 5005 T N -1.060 113.538 114.554 0.074 0.000 3.343 5005 T HA 0.094 4.444 4.350 -0.000 0.000 0.383 5005 T C -0.700 174.110 174.700 0.183 0.000 1.615 5005 T CA -0.728 61.434 62.100 0.103 0.000 1.153 5005 T CB 0.129 69.035 68.868 0.064 0.000 1.434 5005 T HN 0.687 nan 8.240 nan 0.000 0.476 5006 W N 5.285 126.585 121.300 0.000 0.000 2.233 5006 W HA 0.008 4.668 4.660 0.000 0.000 0.321 5006 W C 1.943 178.462 176.519 0.000 0.000 1.187 5006 W CA 1.669 59.014 57.345 0.000 0.000 1.172 5006 W CB -1.153 28.307 29.460 0.000 0.000 1.186 5006 W HN 0.783 nan 8.180 nan 0.000 0.456 5007 L N 1.264 122.374 121.223 -0.188 0.000 2.123 5007 L HA -0.242 4.097 4.340 -0.000 0.000 0.217 5007 L C 2.366 179.195 176.870 -0.067 0.000 1.081 5007 L CA 2.495 57.121 54.840 -0.356 0.000 0.772 5007 L CB -1.321 40.498 42.059 -0.399 0.000 0.890 5007 L HN 0.315 nan 8.230 nan 0.000 0.437 5008 G N -0.803 108.000 108.800 0.005 0.000 2.459 5008 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 5008 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 5008 G C 0.974 175.906 174.900 0.052 0.000 1.183 5008 G CA 1.092 46.207 45.100 0.025 0.000 0.776 5008 G HN 0.434 nan 8.290 nan 0.000 0.552 5009 D N 0.710 121.167 120.400 0.096 0.000 2.149 5009 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 5009 D C 2.246 178.598 176.300 0.087 0.000 0.990 5009 D CA 0.690 54.744 54.000 0.091 0.000 0.839 5009 D CB -0.235 40.629 40.800 0.108 0.000 0.948 5009 D HN 0.510 nan 8.370 nan 0.000 0.460 5010 I N -0.386 120.250 120.570 0.111 0.000 3.605 5010 I HA -0.015 4.155 4.170 -0.000 0.000 0.301 5010 I C 1.109 177.248 176.117 0.036 0.000 1.267 5010 I CA 0.009 61.361 61.300 0.086 0.000 1.236 5010 I CB -0.016 38.050 38.000 0.111 0.000 1.010 5010 I HN -0.040 nan 8.210 nan 0.000 0.491 5011 L N 0.047 121.285 121.223 0.025 0.000 2.471 5011 L HA 0.291 4.631 4.340 -0.000 0.000 0.186 5011 L C 1.439 178.317 176.870 0.014 0.000 1.191 5011 L CA 0.819 55.663 54.840 0.008 0.000 0.835 5011 L CB -0.371 41.686 42.059 -0.003 0.000 1.092 5011 L HN 0.142 nan 8.230 nan 0.000 0.495 5012 R N 1.131 121.642 120.500 0.018 0.000 2.784 5012 R HA 0.023 4.363 4.340 -0.000 0.000 0.266 5012 R C -1.441 174.872 176.300 0.022 0.000 1.044 5012 R CA -0.634 55.478 56.100 0.020 0.000 1.151 5012 R CB 0.273 30.587 30.300 0.022 0.000 1.037 5012 R HN 0.080 nan 8.270 nan 0.000 0.478 5013 P HA -0.160 nan 4.420 nan 0.000 0.218 5013 P C 1.162 178.472 177.300 0.017 0.000 1.148 5013 P CA 1.042 64.153 63.100 0.019 0.000 0.822 5013 P CB 0.044 31.753 31.700 0.017 0.000 0.784 5014 L N 0.682 121.912 121.223 0.012 0.000 2.232 5014 L HA -0.215 4.124 4.340 -0.000 0.000 0.219 5014 L C 2.303 179.179 176.870 0.010 0.000 1.086 5014 L CA 2.060 56.904 54.840 0.007 0.000 0.789 5014 L CB -2.055 40.005 42.059 0.002 0.000 0.890 5014 L HN 0.231 nan 8.230 nan 0.000 0.441 5015 N N -1.744 116.967 118.700 0.017 0.000 2.322 5015 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 5015 N C 1.994 177.531 175.510 0.045 0.000 1.088 5015 N CA 0.630 53.696 53.050 0.027 0.000 0.885 5015 N CB 0.275 38.778 38.487 0.026 0.000 1.013 5015 N HN 0.310 nan 8.380 nan 0.000 0.472 5016 S N 0.748 116.471 115.700 0.040 0.000 2.382 5016 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 5016 S C 0.807 175.450 174.600 0.071 0.000 1.027 5016 S CA 0.953 59.182 58.200 0.049 0.000 0.991 5016 S CB -0.218 63.002 63.200 0.034 0.000 0.823 5016 S HN 0.331 nan 8.310 nan 0.000 0.469 5017 E N 0.626 120.861 120.200 0.059 0.000 1.802 5017 E HA 0.182 4.532 4.350 -0.000 0.000 0.265 5017 E C 0.189 176.840 176.600 0.085 0.000 1.168 5017 E CA -0.360 56.079 56.400 0.065 0.000 1.033 5017 E CB -0.094 29.624 29.700 0.031 0.000 1.095 5017 E HN 0.633 nan 8.360 nan 0.000 0.436 5018 Y N 2.174 122.473 120.300 -0.001 0.000 2.181 5018 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 5018 Y C 1.542 177.442 175.900 -0.000 0.000 1.146 5018 Y CA 1.773 59.873 58.100 -0.001 0.000 1.164 5018 Y CB 0.322 38.782 38.460 -0.000 0.000 0.982 5018 Y HN 0.395 nan 8.280 nan 0.000 0.515 5019 G N 1.028 109.886 108.800 0.097 0.000 4.291 5019 G HA2 0.094 4.054 3.960 -0.000 0.000 0.304 5019 G HA3 0.094 4.054 3.960 -0.000 0.000 0.304 5019 G C -0.528 174.365 174.900 -0.011 0.000 1.264 5019 G CA -0.580 44.507 45.100 -0.022 0.000 1.039 5019 G HN 0.434 nan 8.290 nan 0.000 0.578 5020 K N 0.399 120.781 120.400 -0.029 0.000 2.086 5020 K HA 0.253 4.573 4.320 -0.000 0.000 0.215 5020 K C -0.140 176.446 176.600 -0.024 0.000 1.207 5020 K CA -0.328 55.949 56.287 -0.016 0.000 1.206 5020 K CB 0.073 32.562 32.500 -0.019 0.000 1.253 5020 K HN 0.028 nan 8.250 nan 0.000 0.234 5021 V N 1.240 121.147 119.914 -0.013 0.000 2.785 5021 V HA 0.518 4.638 4.120 -0.000 0.000 0.300 5021 V C 0.526 176.619 176.094 -0.001 0.000 1.062 5021 V CA -0.721 61.574 62.300 -0.009 0.000 1.029 5021 V CB 1.205 33.029 31.823 0.001 0.000 1.024 5021 V HN 0.769 nan 8.190 nan 0.000 0.477 5022 A N 3.441 126.263 122.820 0.004 0.000 2.350 5022 A HA 0.883 5.203 4.320 -0.000 0.000 0.318 5022 A C -2.462 175.127 177.584 0.009 0.000 1.132 5022 A CA -1.739 50.301 52.037 0.004 0.000 0.811 5022 A CB 0.760 19.762 19.000 0.003 0.000 1.313 5022 A HN 0.764 nan 8.150 nan 0.000 0.454 5023 P HA 0.303 nan 4.420 nan 0.000 0.262 5023 P C 0.818 178.105 177.300 -0.023 0.000 1.199 5023 P CA 1.491 64.582 63.100 -0.015 0.000 0.763 5023 P CB -0.125 31.558 31.700 -0.029 0.000 0.790 5024 G N 4.159 112.946 108.800 -0.021 0.000 2.606 5024 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.285 5024 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.285 5024 G C 0.672 175.619 174.900 0.079 0.000 1.311 5024 G CA 0.153 45.228 45.100 -0.041 0.000 0.922 5024 G HN 0.564 nan 8.290 nan 0.000 0.559 5025 W N 1.205 122.503 121.300 -0.003 0.000 2.721 5025 W HA 0.217 4.877 4.660 0.000 0.000 0.245 5025 W C 2.185 178.701 176.519 -0.005 0.000 1.276 5025 W CA 0.769 58.111 57.345 -0.004 0.000 1.342 5025 W CB -2.112 27.348 29.460 -0.001 0.000 1.135 5025 W HN 1.690 nan 8.180 nan 0.000 0.654 5026 G N 1.524 110.356 108.800 0.053 0.000 3.421 5026 G HA2 -0.527 3.433 3.960 -0.000 0.000 0.395 5026 G HA3 -0.527 3.433 3.960 -0.000 0.000 0.395 5026 G C 1.285 176.214 174.900 0.048 0.000 2.112 5026 G CA 3.035 48.139 45.100 0.007 0.000 2.383 5026 G HN 0.383 nan 8.290 nan 0.000 0.919 5027 T N -0.358 114.242 114.554 0.076 0.000 3.069 5027 T HA 0.308 4.658 4.350 -0.000 0.000 0.252 5027 T C 2.211 176.969 174.700 0.096 0.000 1.053 5027 T CA 1.492 63.631 62.100 0.066 0.000 0.964 5027 T CB -0.327 68.558 68.868 0.028 0.000 1.005 5027 T HN 0.363 nan 8.240 nan 0.000 0.532 5028 T N 3.352 118.001 114.554 0.158 0.000 2.624 5028 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 5028 T C -0.586 174.198 174.700 0.140 0.000 1.041 5028 T CA 1.963 64.154 62.100 0.151 0.000 1.159 5028 T CB -0.985 68.003 68.868 0.199 0.000 0.863 5028 T HN 0.503 nan 8.240 nan 0.000 0.434 5029 P HA -0.070 nan 4.420 nan 0.000 0.215 5029 P C 1.740 179.119 177.300 0.131 0.000 1.153 5029 P CA 0.937 64.126 63.100 0.148 0.000 0.853 5029 P CB -0.234 31.561 31.700 0.158 0.000 0.788 5030 L N -1.131 120.165 121.223 0.121 0.000 2.261 5030 L HA -0.107 4.233 4.340 -0.000 0.000 0.216 5030 L C 2.549 179.519 176.870 0.166 0.000 1.114 5030 L CA 1.602 56.524 54.840 0.137 0.000 0.777 5030 L CB -1.223 40.888 42.059 0.086 0.000 0.910 5030 L HN -0.060 nan 8.230 nan 0.000 0.440 5031 M N -1.341 118.327 119.600 0.113 0.000 2.142 5031 M HA -0.028 4.452 4.480 -0.000 0.000 0.256 5031 M C 2.191 178.578 176.300 0.145 0.000 1.098 5031 M CA 1.624 56.979 55.300 0.091 0.000 1.151 5031 M CB -0.292 32.333 32.600 0.042 0.000 1.299 5031 M HN 0.200 nan 8.290 nan 0.000 0.431 5032 A N -0.068 122.817 122.820 0.108 0.000 2.054 5032 A HA -0.178 4.142 4.320 -0.000 0.000 0.223 5032 A C 2.082 179.736 177.584 0.116 0.000 1.169 5032 A CA 2.060 54.155 52.037 0.097 0.000 0.655 5032 A CB -1.327 17.715 19.000 0.069 0.000 0.812 5032 A HN 0.492 nan 8.150 nan 0.000 0.462 5033 V N -2.136 117.862 119.914 0.141 0.000 2.719 5033 V HA -0.074 4.046 4.120 -0.000 0.000 0.252 5033 V C 2.028 178.168 176.094 0.077 0.000 1.065 5033 V CA 1.408 63.766 62.300 0.097 0.000 1.086 5033 V CB -0.555 31.317 31.823 0.082 0.000 0.700 5033 V HN 0.587 nan 8.190 nan 0.000 0.467 5034 F N -0.417 119.555 119.950 0.036 0.000 2.259 5034 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 5034 F C 2.270 178.120 175.800 0.084 0.000 1.088 5034 F CA 1.441 59.463 58.000 0.037 0.000 1.358 5034 F CB -0.226 38.773 39.000 -0.000 0.000 1.040 5034 F HN 0.125 nan 8.300 nan 0.000 0.505 5035 M N -0.866 118.878 119.600 0.239 0.000 2.175 5035 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 5035 M C 2.558 179.010 176.300 0.254 0.000 1.063 5035 M CA 1.559 57.012 55.300 0.255 0.000 1.119 5035 M CB -1.349 31.359 32.600 0.179 0.000 1.377 5035 M HN 0.215 nan 8.290 nan 0.000 0.415 5036 G N 1.358 110.242 108.800 0.141 0.000 2.511 5036 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 5036 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 5036 G C 1.326 176.274 174.900 0.080 0.000 1.218 5036 G CA 0.738 45.889 45.100 0.084 0.000 0.788 5036 G HN 0.259 nan 8.290 nan 0.000 0.560 5037 L N -0.220 121.023 121.223 0.034 0.000 2.137 5037 L HA -0.060 4.279 4.340 -0.000 0.000 0.213 5037 L C 2.370 179.328 176.870 0.146 0.000 1.085 5037 L CA 1.408 56.258 54.840 0.017 0.000 0.760 5037 L CB -0.748 41.231 42.059 -0.133 0.000 0.893 5037 L HN 0.340 nan 8.230 nan 0.000 0.434 5038 F N -1.016 118.970 119.950 0.060 0.000 2.059 5038 F HA -0.108 4.419 4.527 -0.000 0.000 0.289 5038 F C 2.253 178.165 175.800 0.187 0.000 1.128 5038 F CA 1.089 59.174 58.000 0.143 0.000 1.181 5038 F CB -0.517 38.548 39.000 0.108 0.000 1.012 5038 F HN -0.146 nan 8.300 nan 0.000 0.473 5039 L N 0.431 121.583 121.223 -0.118 0.000 2.197 5039 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 5039 L C 2.429 179.183 176.870 -0.193 0.000 1.095 5039 L CA 1.501 56.188 54.840 -0.256 0.000 0.764 5039 L CB -1.154 40.906 42.059 0.001 0.000 0.897 5039 L HN 0.297 nan 8.230 nan 0.000 0.436 5040 V N -0.801 119.067 119.914 -0.077 0.000 2.283 5040 V HA -0.288 3.832 4.120 -0.000 0.000 0.243 5040 V C 2.313 178.361 176.094 -0.077 0.000 1.039 5040 V CA 1.567 63.835 62.300 -0.054 0.000 1.016 5040 V CB -0.320 31.502 31.823 -0.002 0.000 0.650 5040 V HN 0.410 nan 8.190 nan 0.000 0.449 5041 F N 0.696 120.543 119.950 -0.172 0.000 2.008 5041 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 5041 F C 2.065 177.737 175.800 -0.214 0.000 1.156 5041 F CA 2.496 60.403 58.000 -0.155 0.000 1.191 5041 F CB -0.846 38.101 39.000 -0.089 0.000 0.955 5041 F HN 0.119 nan 8.300 nan 0.000 0.497 5042 L N 0.115 121.036 121.223 -0.502 0.000 1.987 5042 L HA -0.343 3.997 4.340 -0.000 0.000 0.230 5042 L C 2.663 179.269 176.870 -0.439 0.000 1.089 5042 L CA 2.179 56.690 54.840 -0.549 0.000 0.802 5042 L CB -1.325 40.442 42.059 -0.486 0.000 0.905 5042 L HN 0.392 nan 8.230 nan 0.000 0.441 5043 L N 0.240 121.278 121.223 -0.308 0.000 2.197 5043 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 5043 L C 2.520 179.266 176.870 -0.207 0.000 1.095 5043 L CA 1.522 56.239 54.840 -0.206 0.000 0.764 5043 L CB -0.244 41.726 42.059 -0.148 0.000 0.897 5043 L HN 0.372 nan 8.230 nan 0.000 0.436 5044 I N -2.096 118.312 120.570 -0.270 0.000 2.286 5044 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 5044 I C 2.127 178.099 176.117 -0.241 0.000 1.115 5044 I CA 1.818 62.982 61.300 -0.227 0.000 1.392 5044 I CB -0.542 37.332 38.000 -0.210 0.000 1.065 5044 I HN 0.206 nan 8.210 nan 0.000 0.418 5045 I N -0.075 120.284 120.570 -0.352 0.000 2.584 5045 I HA -0.076 4.094 4.170 -0.000 0.000 0.255 5045 I C 2.495 178.526 176.117 -0.144 0.000 1.145 5045 I CA 0.400 61.531 61.300 -0.281 0.000 1.462 5045 I CB -0.613 37.159 38.000 -0.380 0.000 1.102 5045 I HN 0.234 nan 8.210 nan 0.000 0.433 5046 L N 1.791 122.933 121.223 -0.135 0.000 2.013 5046 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 5046 L C 2.429 179.295 176.870 -0.005 0.000 1.073 5046 L CA 1.975 56.797 54.840 -0.031 0.000 0.753 5046 L CB -0.874 41.144 42.059 -0.069 0.000 0.890 5046 L HN 0.269 nan 8.230 nan 0.000 0.432 5047 E N -0.793 119.376 120.200 -0.053 0.000 2.150 5047 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 5047 E C 2.176 178.765 176.600 -0.018 0.000 0.985 5047 E CA 1.398 57.776 56.400 -0.037 0.000 0.814 5047 E CB -0.129 29.539 29.700 -0.054 0.000 0.752 5047 E HN 0.603 nan 8.360 nan 0.000 0.466 5048 I N -0.046 120.505 120.570 -0.031 0.000 2.617 5048 I HA -0.197 3.973 4.170 -0.000 0.000 0.256 5048 I C 2.152 178.304 176.117 0.059 0.000 1.167 5048 I CA 0.629 61.918 61.300 -0.018 0.000 1.469 5048 I CB -0.161 37.800 38.000 -0.065 0.000 1.098 5048 I HN 0.080 nan 8.210 nan 0.000 0.436 5049 Y N 1.566 121.809 120.300 -0.095 0.000 2.243 5049 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 5049 Y C 2.196 178.051 175.900 -0.075 0.000 1.124 5049 Y CA 0.967 59.013 58.100 -0.090 0.000 1.159 5049 Y CB -0.616 37.786 38.460 -0.096 0.000 1.008 5049 Y HN 0.231 nan 8.280 nan 0.000 0.527 5050 N N -0.207 118.528 118.700 0.060 0.000 2.571 5050 N HA -0.096 4.644 4.740 -0.000 0.000 0.189 5050 N C -0.278 175.221 175.510 -0.019 0.000 1.154 5050 N CA 0.737 53.771 53.050 -0.027 0.000 0.907 5050 N CB -0.026 38.445 38.487 -0.027 0.000 0.977 5050 N HN 0.010 nan 8.380 nan 0.000 0.449 5051 S N -0.427 115.278 115.700 0.009 0.000 3.625 5051 S HA -0.131 4.339 4.470 -0.000 0.000 0.426 5051 S C 0.724 175.318 174.600 -0.010 0.000 0.884 5051 S CA 0.833 59.034 58.200 0.001 0.000 1.322 5051 S CB -1.693 61.504 63.200 -0.005 0.000 0.905 5051 S HN 0.764 nan 8.310 nan 0.000 0.586 5052 T N -2.939 111.607 114.554 -0.013 0.000 3.046 5052 T HA 0.380 4.730 4.350 -0.000 0.000 0.270 5052 T C 0.085 174.773 174.700 -0.019 0.000 0.920 5052 T CA -0.168 61.922 62.100 -0.017 0.000 0.874 5052 T CB 0.191 69.046 68.868 -0.021 0.000 1.214 5052 T HN 0.359 nan 8.240 nan 0.000 0.536 5053 L N 2.274 123.484 121.223 -0.021 0.000 2.599 5053 L HA 0.591 4.931 4.340 -0.000 0.000 0.241 5053 L C -0.589 176.268 176.870 -0.023 0.000 1.207 5053 L CA -1.360 53.464 54.840 -0.026 0.000 0.987 5053 L CB 0.346 42.382 42.059 -0.038 0.000 1.318 5053 L HN 0.407 nan 8.230 nan 0.000 0.458 5054 I N 2.877 123.436 120.570 -0.017 0.000 2.406 5054 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 5054 I C -0.499 175.608 176.117 -0.016 0.000 1.101 5054 I CA -0.191 61.100 61.300 -0.014 0.000 1.334 5054 I CB 0.333 38.327 38.000 -0.010 0.000 1.421 5054 I HN 0.410 nan 8.210 nan 0.000 0.513 5055 L N 7.197 128.409 121.223 -0.018 0.000 2.488 5055 L HA 0.327 4.667 4.340 -0.000 0.000 0.249 5055 L C 0.076 176.938 176.870 -0.013 0.000 1.151 5055 L CA -0.092 54.737 54.840 -0.017 0.000 0.806 5055 L CB 0.296 42.341 42.059 -0.022 0.000 1.261 5055 L HN 0.456 nan 8.230 nan 0.000 0.484 5056 D N 0.280 120.674 120.400 -0.011 0.000 2.325 5056 D HA 0.441 5.081 4.640 -0.000 0.000 0.251 5056 D C 0.579 176.874 176.300 -0.008 0.000 1.196 5056 D CA 1.036 55.032 54.000 -0.008 0.000 0.866 5056 D CB 0.553 41.349 40.800 -0.006 0.000 1.101 5056 D HN 0.708 nan 8.370 nan 0.000 0.476 5057 G N 2.507 111.303 108.800 -0.006 0.000 2.298 5057 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.287 5057 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.287 5057 G C 0.044 174.938 174.900 -0.010 0.000 1.075 5057 G CA 0.074 45.170 45.100 -0.006 0.000 0.960 5057 G HN 0.488 nan 8.290 nan 0.000 0.502 5058 V N 0.811 120.717 119.914 -0.013 0.000 2.502 5058 V HA 0.229 4.349 4.120 -0.000 0.000 0.261 5058 V C 0.533 176.616 176.094 -0.018 0.000 0.996 5058 V CA -1.155 61.133 62.300 -0.020 0.000 1.095 5058 V CB 0.955 32.761 31.823 -0.028 0.000 1.325 5058 V HN 0.532 nan 8.190 nan 0.000 0.574 5059 N N 2.024 120.717 118.700 -0.011 0.000 2.406 5059 N HA 0.040 4.780 4.740 -0.000 0.000 0.265 5059 N C 0.338 175.839 175.510 -0.016 0.000 1.203 5059 N CA 0.025 53.071 53.050 -0.006 0.000 0.945 5059 N CB 1.649 40.139 38.487 0.005 0.000 1.165 5059 N HN 0.378 nan 8.380 nan 0.000 0.485 5060 V N 3.177 123.081 119.914 -0.017 0.000 1.935 5060 V HA 0.031 4.150 4.120 -0.000 0.000 0.262 5060 V C 0.753 176.817 176.094 -0.050 0.000 1.726 5060 V CA -0.157 62.126 62.300 -0.028 0.000 1.656 5060 V CB -1.537 30.291 31.823 0.008 0.000 1.532 5060 V HN 0.641 nan 8.190 nan 0.000 0.509 5061 S N -0.524 115.140 115.700 -0.060 0.000 2.697 5061 S HA 0.526 4.996 4.470 -0.000 0.000 0.289 5061 S C -0.015 174.535 174.600 -0.082 0.000 1.149 5061 S CA -0.916 57.245 58.200 -0.066 0.000 0.850 5061 S CB 1.103 64.333 63.200 0.049 0.000 1.151 5061 S HN 0.269 nan 8.310 nan 0.000 0.491 5062 W N 1.019 122.334 121.300 0.024 0.000 2.374 5062 W HA 0.166 4.826 4.660 -0.000 0.000 0.288 5062 W C 1.351 177.879 176.519 0.015 0.000 1.218 5062 W CA 0.428 57.785 57.345 0.021 0.000 1.245 5062 W CB -0.244 29.226 29.460 0.017 0.000 1.126 5062 W HN 0.525 nan 8.180 nan 0.000 0.545 5063 K N 1.023 121.559 120.400 0.227 0.000 3.256 5063 K HA 0.121 4.441 4.320 -0.000 0.000 0.285 5063 K C 1.251 177.899 176.600 0.079 0.000 1.086 5063 K CA 0.073 56.440 56.287 0.133 0.000 1.125 5063 K CB -0.405 32.157 32.500 0.103 0.000 1.292 5063 K HN 0.137 nan 8.250 nan 0.000 0.312 5064 A N 1.208 124.073 122.820 0.074 0.000 1.849 5064 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 5064 A C 1.075 178.681 177.584 0.037 0.000 1.269 5064 A CA 0.243 52.302 52.037 0.036 0.000 0.605 5064 A CB -0.257 18.755 19.000 0.019 0.000 0.937 5064 A HN 0.465 nan 8.150 nan 0.000 0.461 5065 L N 0.000 121.251 121.223 0.046 0.000 2.949 5065 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5065 L CA 0.000 54.863 54.840 0.038 0.000 0.813 5065 L CB 0.000 42.084 42.059 0.042 0.000 0.961 5065 L HN 0.000 nan 8.230 nan 0.000 0.502