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 1hrp_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEPLRPRcRP INATLAVEKE GcPVcITVNT TIcAGYcPTM TRVLQGVLPA DATA SEQUENCE LPQVVcNYRD VRFESIRLPG cPRGVNPVVS YAVALScQcA LcRRSTTDcG DATA SEQUENCE GPKDHPLTcD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.598 176.600 -0.004 0.000 0.988 2 K CA 0.000 56.287 56.287 0.001 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 E N 0.329 120.525 120.200 -0.006 0.000 2.153 3 E HA 0.050 4.401 4.350 0.001 0.000 0.194 3 E C -1.225 175.363 176.600 -0.019 0.000 0.988 3 E CA 1.121 57.514 56.400 -0.012 0.000 0.811 3 E CB -1.515 28.179 29.700 -0.011 0.000 0.746 3 E HN 0.529 nan 8.360 nan 0.000 0.466 4 P HA 0.086 nan 4.420 nan 0.000 0.275 4 P C 0.044 177.315 177.300 -0.048 0.000 1.227 4 P CA -0.249 62.831 63.100 -0.034 0.000 0.781 4 P CB 0.893 32.580 31.700 -0.022 0.000 0.906 5 L N 1.668 122.839 121.223 -0.085 0.000 2.253 5 L HA 0.114 4.455 4.340 0.001 0.000 0.205 5 L C 0.698 177.446 176.870 -0.203 0.000 1.078 5 L CA 1.446 56.221 54.840 -0.108 0.000 0.805 5 L CB -0.446 41.546 42.059 -0.112 0.000 0.963 5 L HN 0.455 nan 8.230 nan 0.000 0.459 6 R N -0.095 120.211 120.500 -0.324 0.000 2.607 6 R HA 0.302 4.642 4.340 0.001 0.000 0.278 6 R C -2.400 173.702 176.300 -0.330 0.000 1.637 6 R CA -1.484 54.145 56.100 -0.784 0.000 1.325 6 R CB 0.926 30.591 30.300 -1.057 0.000 1.211 6 R HN -0.053 nan 8.270 nan 0.000 0.565 7 P HA 0.011 nan 4.420 nan 0.000 0.267 7 P C -0.327 177.081 177.300 0.181 0.000 1.205 7 P CA -0.110 63.055 63.100 0.108 0.000 0.765 7 P CB 0.641 32.420 31.700 0.131 0.000 0.828 8 R N 1.791 122.346 120.500 0.092 0.000 2.594 8 R HA 0.119 4.460 4.340 0.001 0.000 0.272 8 R C 0.157 176.494 176.300 0.062 0.000 1.074 8 R CA -0.403 55.748 56.100 0.086 0.000 1.105 8 R CB 0.315 30.641 30.300 0.044 0.000 1.008 8 R HN 0.560 nan 8.270 nan 0.000 0.472 9 c N 3.838 122.464 118.600 0.043 0.000 2.106 9 c HA -0.084 4.486 4.570 0.001 0.000 0.402 9 c C -0.112 173.972 174.090 -0.010 0.000 1.548 9 c CA 0.304 56.633 56.329 -0.001 0.000 1.432 9 c CB -1.558 40.944 42.510 -0.014 0.000 2.584 9 c HN 0.766 nan 8.230 nan 0.000 0.604 10 R N 5.385 125.871 120.500 -0.023 0.000 2.663 10 R HA 0.667 5.008 4.340 0.001 0.000 0.267 10 R C -3.161 173.113 176.300 -0.044 0.000 1.038 10 R CA -1.768 54.318 56.100 -0.025 0.000 0.886 10 R CB 0.224 30.521 30.300 -0.006 0.000 1.249 10 R HN 0.361 nan 8.270 nan 0.000 0.463 11 P HA 0.211 nan 4.420 nan 0.000 0.268 11 P C -0.609 176.669 177.300 -0.036 0.000 1.205 11 P CA -0.163 62.903 63.100 -0.058 0.000 0.771 11 P CB 0.679 32.357 31.700 -0.037 0.000 0.858 12 I N -0.640 119.906 120.570 -0.041 0.000 2.569 12 I HA 0.474 4.645 4.170 0.001 0.000 0.290 12 I C -0.434 175.669 176.117 -0.023 0.000 1.088 12 I CA -1.397 59.889 61.300 -0.024 0.000 1.047 12 I CB 1.772 39.760 38.000 -0.020 0.000 1.237 12 I HN 0.141 nan 8.210 nan 0.000 0.421 13 N N 4.713 123.405 118.700 -0.014 0.000 2.530 13 N HA 0.796 5.536 4.740 0.001 0.000 0.277 13 N C -0.502 174.994 175.510 -0.024 0.000 1.168 13 N CA -0.356 52.684 53.050 -0.016 0.000 0.979 13 N CB 1.573 40.055 38.487 -0.008 0.000 1.141 13 N HN 1.017 nan 8.380 nan 0.000 0.459 14 A N 0.197 122.995 122.820 -0.036 0.000 2.583 14 A HA 0.757 5.077 4.320 0.001 0.000 0.289 14 A C -0.748 176.792 177.584 -0.073 0.000 1.151 14 A CA -0.720 51.284 52.037 -0.055 0.000 0.695 14 A CB 0.883 19.844 19.000 -0.065 0.000 1.290 14 A HN 0.868 nan 8.150 nan 0.000 0.419 15 T N -0.368 114.130 114.554 -0.093 0.000 2.794 15 T HA 0.625 4.975 4.350 0.001 0.000 0.280 15 T C -0.524 174.103 174.700 -0.121 0.000 0.987 15 T CA -0.371 61.665 62.100 -0.106 0.000 0.993 15 T CB 0.269 69.082 68.868 -0.092 0.000 0.939 15 T HN 1.793 nan 8.240 nan 0.000 0.449 16 L N 2.170 123.311 121.223 -0.137 0.000 2.354 16 L HA 0.975 5.316 4.340 0.001 0.000 0.269 16 L C -0.096 176.703 176.870 -0.118 0.000 1.005 16 L CA -1.341 53.427 54.840 -0.120 0.000 0.819 16 L CB 1.308 43.306 42.059 -0.102 0.000 1.311 16 L HN 0.811 nan 8.230 nan 0.000 0.423 17 A N 2.823 125.594 122.820 -0.082 0.000 2.451 17 A HA 0.610 4.930 4.320 0.001 0.000 0.266 17 A C -0.246 177.308 177.584 -0.050 0.000 1.119 17 A CA -0.230 51.770 52.037 -0.061 0.000 0.786 17 A CB -0.054 18.921 19.000 -0.042 0.000 1.061 17 A HN 0.664 nan 8.150 nan 0.000 0.503 18 V N 4.516 124.401 119.914 -0.048 0.000 2.495 18 V HA 0.647 4.768 4.120 0.001 0.000 0.298 18 V C -0.102 175.992 176.094 0.001 0.000 1.031 18 V CA -0.313 61.976 62.300 -0.019 0.000 0.871 18 V CB 1.429 33.237 31.823 -0.026 0.000 0.988 18 V HN 1.084 nan 8.190 nan 0.000 0.432 19 E N 4.231 124.440 120.200 0.015 0.000 2.401 19 E HA 0.514 4.864 4.350 0.001 0.000 0.280 19 E C -1.822 174.790 176.600 0.020 0.000 1.039 19 E CA -1.078 55.331 56.400 0.014 0.000 0.814 19 E CB 2.762 32.466 29.700 0.006 0.000 1.275 19 E HN 0.476 nan 8.360 nan 0.000 0.448 20 K N 1.321 121.732 120.400 0.018 0.000 2.316 20 K HA 0.141 4.461 4.320 0.001 0.000 0.251 20 K C -0.519 176.088 176.600 0.011 0.000 0.934 20 K CA -0.712 55.585 56.287 0.017 0.000 0.802 20 K CB 1.432 33.943 32.500 0.018 0.000 1.171 20 K HN 0.565 nan 8.250 nan 0.000 0.426 21 E N 2.793 122.999 120.200 0.010 0.000 2.161 21 E HA 0.108 4.459 4.350 0.001 0.000 0.263 21 E C 0.288 176.892 176.600 0.006 0.000 1.185 21 E CA 0.500 56.904 56.400 0.007 0.000 0.938 21 E CB 0.385 30.089 29.700 0.006 0.000 1.023 21 E HN 0.899 nan 8.360 nan 0.000 0.433 22 G N 2.624 111.428 108.800 0.006 0.000 2.738 22 G HA2 -0.184 3.776 3.960 0.001 0.000 0.195 22 G HA3 -0.184 3.776 3.960 0.001 0.000 0.195 22 G C 0.040 174.943 174.900 0.005 0.000 1.001 22 G CA -0.124 44.979 45.100 0.005 0.000 0.759 22 G HN 0.611 nan 8.290 nan 0.000 0.494 23 c N 1.489 120.093 118.600 0.006 0.000 2.366 23 c HA 0.591 5.162 4.570 0.001 0.000 0.345 23 c C -0.130 173.963 174.090 0.005 0.000 1.209 23 c CA -0.693 55.640 56.329 0.006 0.000 2.050 23 c CB 1.432 43.948 42.510 0.009 0.000 2.359 23 c HN 0.297 nan 8.230 nan 0.000 0.527 24 P HA -0.096 nan 4.420 nan 0.000 0.215 24 P C 0.453 177.755 177.300 0.003 0.000 1.153 24 P CA 1.203 64.305 63.100 0.003 0.000 0.853 24 P CB -0.135 31.567 31.700 0.003 0.000 0.788 25 V N -3.678 116.237 119.914 0.003 0.000 3.096 25 V HA 0.586 4.707 4.120 0.001 0.000 0.319 25 V C -0.484 175.611 176.094 0.002 0.000 1.082 25 V CA -1.262 61.038 62.300 0.002 0.000 1.022 25 V CB 1.376 33.200 31.823 0.002 0.000 1.103 25 V HN 0.026 nan 8.190 nan 0.000 0.455 26 c N 5.420 124.019 118.600 -0.002 0.000 2.482 26 c HA 0.829 5.399 4.570 0.001 0.000 0.317 26 c C -0.348 173.735 174.090 -0.011 0.000 1.197 26 c CA -0.454 55.872 56.329 -0.005 0.000 1.432 26 c CB 0.254 42.759 42.510 -0.008 0.000 2.062 26 c HN 1.143 nan 8.230 nan 0.000 0.471 27 I N 3.831 124.392 120.570 -0.015 0.000 3.436 27 I HA 0.853 5.024 4.170 0.001 0.000 0.296 27 I C -0.274 175.815 176.117 -0.046 0.000 1.143 27 I CA -0.455 60.831 61.300 -0.024 0.000 1.009 27 I CB 1.300 39.291 38.000 -0.015 0.000 1.301 27 I HN 0.752 nan 8.210 nan 0.000 0.503 28 T N 0.767 115.284 114.554 -0.061 0.000 2.893 28 T HA 0.740 5.090 4.350 0.001 0.000 0.293 28 T C -0.395 174.229 174.700 -0.126 0.000 1.027 28 T CA -0.575 61.468 62.100 -0.095 0.000 0.988 28 T CB 1.374 70.196 68.868 -0.078 0.000 1.043 28 T HN 1.131 nan 8.240 nan 0.000 0.461 29 V N 0.102 119.889 119.914 -0.211 0.000 2.914 29 V HA 0.791 4.912 4.120 0.001 0.000 0.314 29 V C -0.489 175.468 176.094 -0.228 0.000 1.084 29 V CA -1.228 60.913 62.300 -0.264 0.000 0.963 29 V CB 1.750 33.232 31.823 -0.569 0.000 1.025 29 V HN 1.030 nan 8.190 nan 0.000 0.432 30 N N 2.457 121.076 118.700 -0.136 0.000 2.458 30 N HA 0.694 5.435 4.740 0.001 0.000 0.270 30 N C -0.168 175.305 175.510 -0.061 0.000 1.102 30 N CA 0.648 53.650 53.050 -0.079 0.000 0.967 30 N CB 1.084 39.555 38.487 -0.027 0.000 1.078 30 N HN 1.219 nan 8.380 nan 0.000 0.471 31 T N -1.062 113.462 114.554 -0.050 0.000 2.681 31 T HA 0.587 4.937 4.350 0.001 0.000 0.296 31 T C -0.783 173.921 174.700 0.006 0.000 1.157 31 T CA -0.998 61.107 62.100 0.008 0.000 1.025 31 T CB 0.724 69.600 68.868 0.012 0.000 1.441 31 T HN 0.462 nan 8.240 nan 0.000 0.504 32 T N -0.201 114.370 114.554 0.029 0.000 2.807 32 T HA 0.766 5.117 4.350 0.001 0.000 0.279 32 T C 0.115 174.822 174.700 0.012 0.000 0.993 32 T CA -0.890 61.216 62.100 0.010 0.000 0.970 32 T CB 0.523 69.398 68.868 0.012 0.000 0.950 32 T HN 0.936 nan 8.240 nan 0.000 0.441 33 I N -1.283 119.261 120.570 -0.043 0.000 3.436 33 I HA 0.863 5.034 4.170 0.001 0.000 0.296 33 I C -0.779 175.205 176.117 -0.221 0.000 1.143 33 I CA -1.374 59.852 61.300 -0.123 0.000 1.009 33 I CB 1.513 39.461 38.000 -0.086 0.000 1.301 33 I HN 0.538 nan 8.210 nan 0.000 0.503 34 c N 2.309 120.683 118.600 -0.377 0.000 2.322 34 c HA 0.925 5.496 4.570 0.001 0.000 0.324 34 c C 0.184 174.156 174.090 -0.198 0.000 1.284 34 c CA -0.116 56.034 56.329 -0.298 0.000 1.606 34 c CB 0.083 42.345 42.510 -0.413 0.000 2.251 34 c HN 0.886 nan 8.230 nan 0.000 0.502 35 A N 2.730 125.472 122.820 -0.131 0.000 2.566 35 A HA 0.994 5.314 4.320 0.001 0.000 0.297 35 A C -0.406 177.125 177.584 -0.088 0.000 1.059 35 A CA 0.331 52.301 52.037 -0.112 0.000 0.691 35 A CB 1.290 20.238 19.000 -0.086 0.000 1.282 35 A HN 1.782 nan 8.150 nan 0.000 0.401 36 G N -0.284 108.442 108.800 -0.125 0.000 2.323 36 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 36 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 36 G C -1.942 172.858 174.900 -0.167 0.000 1.278 36 G CA -0.590 44.472 45.100 -0.063 0.000 0.860 36 G HN 0.820 nan 8.290 nan 0.000 0.504 37 Y N -1.178 119.110 120.300 -0.021 0.000 2.457 37 Y HA 0.723 5.273 4.550 0.001 0.000 0.333 37 Y C 0.562 176.452 175.900 -0.016 0.000 1.119 37 Y CA -0.506 57.583 58.100 -0.017 0.000 1.143 37 Y CB 2.273 40.724 38.460 -0.015 0.000 1.230 37 Y HN 0.617 nan 8.280 nan 0.000 0.469 38 c N 3.347 122.029 118.600 0.136 0.000 2.880 38 c HA 0.448 5.018 4.570 0.001 0.000 0.320 38 c C -2.427 171.704 174.090 0.069 0.000 1.176 38 c CA -1.409 54.964 56.329 0.073 0.000 1.390 38 c CB 1.719 44.245 42.510 0.027 0.000 1.846 38 c HN 0.621 nan 8.230 nan 0.000 0.478 39 P HA 0.338 nan 4.420 nan 0.000 0.276 39 P C -0.445 176.871 177.300 0.028 0.000 1.253 39 P CA 0.456 63.578 63.100 0.037 0.000 0.766 39 P CB 0.897 32.613 31.700 0.026 0.000 0.845 40 T N 0.277 114.848 114.554 0.027 0.000 2.858 40 T HA 0.890 5.241 4.350 0.001 0.000 0.285 40 T C -0.064 174.646 174.700 0.017 0.000 1.052 40 T CA -0.954 61.157 62.100 0.020 0.000 1.009 40 T CB 1.745 70.624 68.868 0.019 0.000 1.241 40 T HN 0.619 nan 8.240 nan 0.000 0.542 41 M N -0.723 118.885 119.600 0.013 0.000 2.724 41 M HA 0.517 4.998 4.480 0.001 0.000 0.280 41 M C -1.335 174.970 176.300 0.009 0.000 1.090 41 M CA -0.966 54.340 55.300 0.011 0.000 0.838 41 M CB 1.531 34.136 32.600 0.009 0.000 1.729 41 M HN 0.793 nan 8.290 nan 0.000 0.530 42 T N -0.981 113.578 114.554 0.007 0.000 2.918 42 T HA 0.723 5.074 4.350 0.001 0.000 0.286 42 T C -0.261 174.443 174.700 0.005 0.000 1.026 42 T CA -1.084 61.020 62.100 0.006 0.000 1.031 42 T CB 1.639 70.511 68.868 0.006 0.000 1.046 42 T HN 0.823 nan 8.240 nan 0.000 0.479 43 R N 0.834 121.337 120.500 0.005 0.000 2.582 43 R HA 0.407 4.747 4.340 0.001 0.000 0.271 43 R C 1.502 177.804 176.300 0.004 0.000 1.078 43 R CA -0.427 55.676 56.100 0.004 0.000 1.127 43 R CB 0.654 30.956 30.300 0.004 0.000 1.038 43 R HN 0.643 nan 8.270 nan 0.000 0.500 44 V N 0.071 119.987 119.914 0.003 0.000 2.575 44 V HA 0.068 4.188 4.120 0.001 0.000 0.242 44 V C 1.137 177.232 176.094 0.003 0.000 1.045 44 V CA 0.348 62.650 62.300 0.003 0.000 1.065 44 V CB -0.331 31.494 31.823 0.002 0.000 0.717 44 V HN 0.503 nan 8.190 nan 0.000 0.467 45 L N 2.310 123.535 121.223 0.003 0.000 2.513 45 L HA 0.224 4.564 4.340 0.001 0.000 0.272 45 L C 0.607 177.478 176.870 0.003 0.000 1.187 45 L CA 0.880 55.722 54.840 0.002 0.000 0.895 45 L CB 0.886 42.946 42.059 0.002 0.000 1.147 45 L HN 0.471 nan 8.230 nan 0.000 0.483 46 Q N 3.278 123.079 119.800 0.002 0.000 2.665 46 Q HA 0.279 4.620 4.340 0.001 0.000 0.189 46 Q C 0.933 176.934 176.000 0.002 0.000 1.118 46 Q CA 0.435 56.239 55.803 0.002 0.000 0.849 46 Q CB -0.225 28.514 28.738 0.002 0.000 3.715 46 Q HN 0.867 nan 8.270 nan 0.000 0.439 47 G N -0.122 108.679 108.800 0.002 0.000 2.283 47 G HA2 -0.246 3.714 3.960 0.001 0.000 0.280 47 G HA3 -0.246 3.714 3.960 0.001 0.000 0.280 47 G C 0.080 174.981 174.900 0.002 0.000 1.029 47 G CA 0.363 45.465 45.100 0.002 0.000 0.840 47 G HN 0.314 nan 8.290 nan 0.000 0.505 48 V N 0.833 120.749 119.914 0.003 0.000 3.027 48 V HA -0.038 4.082 4.120 0.001 0.000 0.230 48 V C 1.417 177.513 176.094 0.003 0.000 0.985 48 V CA 1.109 63.411 62.300 0.003 0.000 1.180 48 V CB -1.503 30.322 31.823 0.003 0.000 0.960 48 V HN 0.581 nan 8.190 nan 0.000 0.498 49 L N 3.972 125.197 121.223 0.003 0.000 2.490 49 L HA 0.313 4.654 4.340 0.001 0.000 0.274 49 L C -1.328 175.544 176.870 0.004 0.000 1.201 49 L CA -1.419 53.423 54.840 0.003 0.000 0.869 49 L CB -1.374 40.687 42.059 0.003 0.000 1.123 49 L HN 0.213 nan 8.230 nan 0.000 0.484 50 P HA -0.265 nan 4.420 nan 0.000 0.020 50 P C 0.135 177.438 177.300 0.005 0.000 0.552 50 P CA 1.089 64.192 63.100 0.004 0.000 1.026 50 P CB -0.752 30.951 31.700 0.004 0.000 1.877 51 A N 2.217 125.039 122.820 0.004 0.000 2.475 51 A HA -0.175 4.145 4.320 0.001 0.000 0.289 51 A C 0.690 178.277 177.584 0.005 0.000 0.889 51 A CA 0.257 52.297 52.037 0.005 0.000 1.134 51 A CB -0.125 18.878 19.000 0.004 0.000 0.732 51 A HN 0.534 nan 8.150 nan 0.000 0.377 52 L N 6.178 127.404 121.223 0.005 0.000 2.597 52 L HA 0.146 4.487 4.340 0.001 0.000 0.271 52 L C -1.473 175.401 176.870 0.007 0.000 1.157 52 L CA -0.861 53.982 54.840 0.006 0.000 0.928 52 L CB 0.252 42.314 42.059 0.006 0.000 1.216 52 L HN 0.614 nan 8.230 nan 0.000 0.481 53 P HA 0.182 nan 4.420 nan 0.000 0.275 53 P C -1.052 176.253 177.300 0.008 0.000 1.227 53 P CA -0.353 62.751 63.100 0.008 0.000 0.781 53 P CB 1.151 32.856 31.700 0.008 0.000 0.906 54 Q N 0.507 120.311 119.800 0.008 0.000 2.205 54 Q HA 0.457 4.797 4.340 0.001 0.000 0.249 54 Q C 0.082 176.087 176.000 0.008 0.000 0.948 54 Q CA -1.181 54.627 55.803 0.008 0.000 0.895 54 Q CB 1.836 30.578 28.738 0.007 0.000 1.249 54 Q HN 0.405 nan 8.270 nan 0.000 0.458 55 V N -1.174 118.745 119.914 0.008 0.000 2.743 55 V HA 0.721 4.842 4.120 0.001 0.000 0.301 55 V C 0.041 176.137 176.094 0.002 0.000 1.057 55 V CA -0.720 61.585 62.300 0.008 0.000 1.006 55 V CB 1.158 32.987 31.823 0.010 0.000 1.024 55 V HN 0.589 nan 8.190 nan 0.000 0.473 56 V N 0.653 120.566 119.914 -0.001 0.000 3.001 56 V HA 0.620 4.741 4.120 0.001 0.000 0.314 56 V C 0.243 176.325 176.094 -0.020 0.000 1.099 56 V CA -0.809 61.483 62.300 -0.013 0.000 0.989 56 V CB 1.085 32.902 31.823 -0.010 0.000 1.040 56 V HN 1.350 nan 8.190 nan 0.000 0.434 57 c N 4.016 122.591 118.600 -0.042 0.000 2.648 57 c HA 0.597 5.167 4.570 0.001 0.000 0.415 57 c C 0.105 174.154 174.090 -0.068 0.000 1.366 57 c CA 0.499 56.794 56.329 -0.056 0.000 1.756 57 c CB -1.440 41.019 42.510 -0.084 0.000 2.549 57 c HN 1.052 nan 8.230 nan 0.000 0.597 58 N N 2.857 121.522 118.700 -0.058 0.000 2.416 58 N HA 0.394 5.135 4.740 0.001 0.000 0.276 58 N C -1.435 174.057 175.510 -0.031 0.000 1.261 58 N CA -0.514 52.512 53.050 -0.041 0.000 0.790 58 N CB 0.937 39.442 38.487 0.030 0.000 1.554 58 N HN 0.651 nan 8.380 nan 0.000 0.481 59 Y N 1.002 121.297 120.300 -0.008 0.000 2.683 59 Y HA 0.023 4.573 4.550 0.001 0.000 0.340 59 Y C 1.855 177.751 175.900 -0.007 0.000 1.245 59 Y CA 0.826 58.919 58.100 -0.013 0.000 1.485 59 Y CB 0.772 39.222 38.460 -0.017 0.000 1.328 59 Y HN 0.554 nan 8.280 nan 0.000 0.603 60 R N 0.314 120.911 120.500 0.163 0.000 2.081 60 R HA 0.184 4.525 4.340 0.001 0.000 0.158 60 R C -0.752 175.598 176.300 0.083 0.000 1.886 60 R CA -0.100 56.056 56.100 0.092 0.000 1.479 60 R CB 0.417 30.749 30.300 0.053 0.000 1.254 60 R HN 0.622 nan 8.270 nan 0.000 0.475 61 D N 1.731 122.172 120.400 0.068 0.000 2.280 61 D HA 0.219 4.860 4.640 0.001 0.000 0.236 61 D C -1.244 175.076 176.300 0.033 0.000 1.082 61 D CA -0.095 53.931 54.000 0.043 0.000 0.834 61 D CB 2.320 43.137 40.800 0.030 0.000 1.100 61 D HN -0.015 nan 8.370 nan 0.000 0.486 62 V N 3.069 122.972 119.914 -0.017 0.000 2.769 62 V HA 0.598 4.718 4.120 0.001 0.000 0.312 62 V C -0.477 175.509 176.094 -0.181 0.000 1.058 62 V CA -0.589 61.624 62.300 -0.144 0.000 0.952 62 V CB 2.311 33.946 31.823 -0.314 0.000 1.019 62 V HN 0.537 nan 8.190 nan 0.000 0.445 63 R N 3.321 123.631 120.500 -0.317 0.000 2.808 63 R HA 0.636 4.976 4.340 0.001 0.000 0.272 63 R C -2.041 173.970 176.300 -0.482 0.000 0.995 63 R CA -0.517 55.455 56.100 -0.214 0.000 0.917 63 R CB 1.986 32.234 30.300 -0.085 0.000 1.217 63 R HN 0.584 nan 8.270 nan 0.000 0.471 64 F N 0.724 120.626 119.950 -0.079 0.000 2.532 64 F HA 0.464 4.992 4.527 0.001 0.000 0.321 64 F C -0.232 175.423 175.800 -0.243 0.000 1.089 64 F CA -0.528 57.385 58.000 -0.146 0.000 0.926 64 F CB 2.408 41.332 39.000 -0.126 0.000 1.168 64 F HN 0.343 nan 8.300 nan 0.000 0.459 65 E N 0.942 120.934 120.200 -0.348 0.000 2.275 65 E HA 0.437 4.788 4.350 0.001 0.000 0.270 65 E C -1.197 174.910 176.600 -0.820 0.000 0.882 65 E CA -0.746 55.315 56.400 -0.565 0.000 0.758 65 E CB 2.295 31.625 29.700 -0.617 0.000 1.195 65 E HN 0.630 nan 8.360 nan 0.000 0.419 66 S N 3.032 118.519 115.700 -0.355 0.000 2.730 66 S HA 0.771 5.241 4.470 0.001 0.000 0.284 66 S C -0.064 174.514 174.600 -0.035 0.000 1.153 66 S CA -0.785 57.308 58.200 -0.179 0.000 0.995 66 S CB 1.390 64.545 63.200 -0.075 0.000 1.058 66 S HN 0.599 nan 8.310 nan 0.000 0.552 67 I N -0.679 119.936 120.570 0.075 0.000 2.785 67 I HA 0.446 4.616 4.170 0.001 0.000 0.293 67 I C -1.456 174.709 176.117 0.080 0.000 1.446 67 I CA -0.757 60.618 61.300 0.125 0.000 1.028 67 I CB 1.971 40.123 38.000 0.253 0.000 1.349 67 I HN 0.735 nan 8.210 nan 0.000 0.438 68 R N 6.320 126.854 120.500 0.057 0.000 2.229 68 R HA 0.545 4.886 4.340 0.001 0.000 0.328 68 R C -1.111 175.212 176.300 0.039 0.000 1.009 68 R CA -0.635 55.488 56.100 0.039 0.000 0.864 68 R CB 1.153 31.469 30.300 0.026 0.000 1.085 68 R HN 0.608 nan 8.270 nan 0.000 0.453 69 L N 7.078 128.322 121.223 0.035 0.000 2.410 69 L HA 0.248 4.589 4.340 0.001 0.000 0.273 69 L C -1.675 175.207 176.870 0.020 0.000 1.144 69 L CA -1.486 53.371 54.840 0.029 0.000 0.863 69 L CB 0.887 42.962 42.059 0.026 0.000 1.140 69 L HN 0.457 nan 8.230 nan 0.000 0.463 70 P HA 0.204 nan 4.420 nan 0.000 0.281 70 P C 0.464 177.770 177.300 0.009 0.000 1.249 70 P CA 0.060 63.167 63.100 0.012 0.000 0.810 70 P CB 1.616 33.322 31.700 0.010 0.000 1.008 71 G N 0.589 109.394 108.800 0.008 0.000 2.225 71 G HA2 -0.249 3.711 3.960 0.001 0.000 0.254 71 G HA3 -0.249 3.711 3.960 0.001 0.000 0.254 71 G C 0.188 175.091 174.900 0.006 0.000 0.988 71 G CA -0.012 45.092 45.100 0.006 0.000 0.625 71 G HN 0.699 nan 8.290 nan 0.000 0.527 72 c N 4.277 122.882 118.600 0.007 0.000 2.633 72 c HA 0.468 5.038 4.570 0.001 0.000 0.415 72 c C -0.282 173.811 174.090 0.005 0.000 1.393 72 c CA -0.668 55.665 56.329 0.007 0.000 1.700 72 c CB 0.168 42.683 42.510 0.008 0.000 2.541 72 c HN 0.559 nan 8.230 nan 0.000 0.603 73 P HA 0.147 nan 4.420 nan 0.000 0.272 73 P C -0.382 176.920 177.300 0.003 0.000 1.240 73 P CA -0.315 62.787 63.100 0.003 0.000 0.791 73 P CB 0.511 32.213 31.700 0.003 0.000 0.978 74 R N 0.245 120.746 120.500 0.002 0.000 2.522 74 R HA 0.284 4.625 4.340 0.001 0.000 0.284 74 R C 1.310 177.610 176.300 0.001 0.000 1.032 74 R CA 1.378 57.479 56.100 0.001 0.000 1.049 74 R CB -0.354 29.946 30.300 0.001 0.000 0.956 74 R HN 0.938 nan 8.270 nan 0.000 0.422 75 G N 1.733 110.533 108.800 0.001 0.000 2.953 75 G HA2 -0.272 3.688 3.960 0.001 0.000 0.201 75 G HA3 -0.272 3.688 3.960 0.001 0.000 0.201 75 G C -0.047 174.853 174.900 -0.000 0.000 1.501 75 G CA -0.291 44.809 45.100 -0.000 0.000 1.094 75 G HN 0.471 nan 8.290 nan 0.000 0.555 76 V N 2.987 122.902 119.914 0.001 0.000 2.814 76 V HA 0.265 4.386 4.120 0.001 0.000 0.307 76 V C 0.805 176.901 176.094 0.002 0.000 1.089 76 V CA 0.306 62.607 62.300 0.002 0.000 1.212 76 V CB 1.247 33.072 31.823 0.003 0.000 0.912 76 V HN 0.638 nan 8.190 nan 0.000 0.497 77 N N 6.504 125.204 118.700 0.001 0.000 2.444 77 N HA 0.293 5.034 4.740 0.001 0.000 0.271 77 N C -1.900 173.613 175.510 0.006 0.000 1.069 77 N CA -1.913 51.138 53.050 0.001 0.000 0.965 77 N CB 1.907 40.392 38.487 -0.002 0.000 1.092 77 N HN 0.352 nan 8.380 nan 0.000 0.476 78 P HA 0.144 nan 4.420 nan 0.000 0.282 78 P C -0.461 176.852 177.300 0.021 0.000 1.373 78 P CA 0.035 63.144 63.100 0.015 0.000 1.001 78 P CB 0.573 32.281 31.700 0.014 0.000 1.489 79 V N 2.208 122.131 119.914 0.016 0.000 2.461 79 V HA 0.252 4.373 4.120 0.001 0.000 0.275 79 V C 0.466 176.576 176.094 0.026 0.000 1.047 79 V CA -0.476 61.835 62.300 0.020 0.000 0.955 79 V CB 1.383 33.209 31.823 0.005 0.000 0.988 79 V HN -0.019 nan 8.190 nan 0.000 0.471 80 V N 2.437 122.382 119.914 0.053 0.000 2.525 80 V HA 0.719 4.840 4.120 0.001 0.000 0.299 80 V C -0.018 176.140 176.094 0.107 0.000 1.034 80 V CA -0.649 61.695 62.300 0.074 0.000 0.863 80 V CB 1.496 33.373 31.823 0.090 0.000 0.999 80 V HN 0.815 nan 8.190 nan 0.000 0.423 81 S N 4.416 120.153 115.700 0.063 0.000 2.562 81 S HA 0.824 5.294 4.470 0.001 0.000 0.275 81 S C -0.663 174.051 174.600 0.190 0.000 1.281 81 S CA -0.562 57.654 58.200 0.026 0.000 1.045 81 S CB 0.885 64.074 63.200 -0.018 0.000 0.962 81 S HN 1.285 nan 8.310 nan 0.000 0.503 82 Y N -0.697 119.716 120.300 0.188 0.000 2.499 82 Y HA 0.834 5.385 4.550 0.003 0.000 0.347 82 Y C -0.186 175.772 175.900 0.097 0.000 0.987 82 Y CA -1.744 56.450 58.100 0.157 0.000 1.044 82 Y CB 0.711 39.210 38.460 0.065 0.000 1.245 82 Y HN 0.856 nan 8.280 nan 0.000 0.461 83 A N 2.083 124.968 122.820 0.108 0.000 2.388 83 A HA 0.588 4.909 4.320 0.001 0.000 0.257 83 A C -0.536 176.951 177.584 -0.162 0.000 1.095 83 A CA -0.186 51.549 52.037 -0.503 0.000 0.791 83 A CB 0.562 19.241 19.000 -0.535 0.000 1.029 83 A HN 1.514 nan 8.150 nan 0.000 0.489 84 V N 1.542 121.307 119.914 -0.249 0.000 2.577 84 V HA 0.739 4.859 4.120 0.001 0.000 0.303 84 V C 0.097 176.186 176.094 -0.007 0.000 1.042 84 V CA -0.177 62.112 62.300 -0.019 0.000 0.872 84 V CB 1.249 33.093 31.823 0.035 0.000 0.998 84 V HN 1.653 nan 8.190 nan 0.000 0.423 85 A N 6.170 129.064 122.820 0.124 0.000 2.396 85 A HA 0.589 4.910 4.320 0.001 0.000 0.279 85 A C 0.586 178.201 177.584 0.053 0.000 1.165 85 A CA -0.193 51.933 52.037 0.148 0.000 0.824 85 A CB 0.231 19.283 19.000 0.087 0.000 1.100 85 A HN 1.086 nan 8.150 nan 0.000 0.516 86 L N 1.931 123.180 121.223 0.043 0.000 2.185 86 L HA 0.098 4.438 4.340 0.001 0.000 0.198 86 L C 0.812 177.695 176.870 0.021 0.000 1.079 86 L CA 0.693 55.546 54.840 0.021 0.000 0.780 86 L CB -0.166 41.901 42.059 0.013 0.000 0.955 86 L HN 0.590 nan 8.230 nan 0.000 0.462 87 S N -1.352 114.367 115.700 0.033 0.000 2.513 87 S HA 0.495 4.966 4.470 0.001 0.000 0.299 87 S C -0.832 173.783 174.600 0.024 0.000 1.087 87 S CA -0.714 57.500 58.200 0.023 0.000 1.012 87 S CB 2.195 65.410 63.200 0.025 0.000 1.044 87 S HN 0.107 nan 8.310 nan 0.000 0.485 88 c N 2.239 120.837 118.600 -0.003 0.000 2.561 88 c HA 0.867 5.437 4.570 0.001 0.000 0.319 88 c C -0.096 173.988 174.090 -0.010 0.000 1.198 88 c CA -0.664 55.648 56.329 -0.029 0.000 1.665 88 c CB 1.103 43.568 42.510 -0.076 0.000 2.258 88 c HN 1.041 nan 8.230 nan 0.000 0.493 89 Q N 0.387 120.182 119.800 -0.008 0.000 2.565 89 Q HA 0.626 4.967 4.340 0.001 0.000 0.294 89 Q C -1.536 174.463 176.000 -0.001 0.000 1.005 89 Q CA -0.559 55.246 55.803 0.003 0.000 0.771 89 Q CB 1.359 30.107 28.738 0.016 0.000 1.486 89 Q HN 0.650 nan 8.270 nan 0.000 0.422 90 c N 1.826 120.429 118.600 0.005 0.000 2.225 90 c HA 0.960 5.530 4.570 0.001 0.000 0.323 90 c C -0.358 173.738 174.090 0.010 0.000 1.164 90 c CA 0.527 56.859 56.329 0.005 0.000 1.565 90 c CB -0.806 41.709 42.510 0.009 0.000 2.124 90 c HN 0.737 nan 8.230 nan 0.000 0.461 91 A N 4.794 127.621 122.820 0.012 0.000 2.552 91 A HA 0.845 5.166 4.320 0.001 0.000 0.288 91 A C -0.810 176.784 177.584 0.016 0.000 1.193 91 A CA -0.748 51.298 52.037 0.016 0.000 0.713 91 A CB 0.564 19.577 19.000 0.021 0.000 1.305 91 A HN 1.099 nan 8.150 nan 0.000 0.424 92 L N -1.779 119.454 121.223 0.017 0.000 2.472 92 L HA 0.601 4.941 4.340 0.001 0.000 0.260 92 L C 0.384 177.267 176.870 0.021 0.000 1.209 92 L CA -0.463 54.387 54.840 0.016 0.000 0.817 92 L CB 0.133 42.201 42.059 0.015 0.000 1.106 92 L HN 0.558 nan 8.230 nan 0.000 0.479 93 c N 2.370 120.982 118.600 0.019 0.000 2.192 93 c HA 0.351 4.922 4.570 0.001 0.000 0.337 93 c C 0.525 174.628 174.090 0.023 0.000 1.103 93 c CA -0.549 55.794 56.329 0.024 0.000 1.581 93 c CB -1.265 41.257 42.510 0.019 0.000 2.070 93 c HN 0.625 nan 8.230 nan 0.000 0.485 94 R N 4.034 124.550 120.500 0.027 0.000 2.345 94 R HA 0.101 4.442 4.340 0.001 0.000 0.331 94 R C 1.389 177.703 176.300 0.022 0.000 1.067 94 R CA 0.169 56.283 56.100 0.023 0.000 0.962 94 R CB -0.054 30.261 30.300 0.024 0.000 0.987 94 R HN 0.752 nan 8.270 nan 0.000 0.451 95 R N 0.883 121.394 120.500 0.018 0.000 2.377 95 R HA -0.077 4.263 4.340 0.001 0.000 0.207 95 R C 1.150 177.460 176.300 0.016 0.000 1.075 95 R CA 0.886 56.996 56.100 0.017 0.000 1.035 95 R CB 0.284 30.592 30.300 0.014 0.000 0.857 95 R HN 0.481 nan 8.270 nan 0.000 0.475 96 S N -0.907 114.802 115.700 0.016 0.000 2.348 96 S HA -0.106 4.365 4.470 0.001 0.000 0.219 96 S C 2.046 176.655 174.600 0.015 0.000 1.033 96 S CA 1.631 59.839 58.200 0.014 0.000 0.974 96 S CB 0.020 63.227 63.200 0.012 0.000 0.868 96 S HN 0.543 nan 8.310 nan 0.000 0.459 97 T N -0.049 114.517 114.554 0.019 0.000 3.033 97 T HA 0.112 4.462 4.350 0.001 0.000 0.248 97 T C 0.750 175.466 174.700 0.028 0.000 1.040 97 T CA 0.382 62.495 62.100 0.021 0.000 1.133 97 T CB -0.413 68.468 68.868 0.022 0.000 0.895 97 T HN 0.214 nan 8.240 nan 0.000 0.465 98 T N 2.958 117.531 114.554 0.033 0.000 2.909 98 T HA 0.427 4.778 4.350 0.001 0.000 0.286 98 T C -0.788 173.932 174.700 0.034 0.000 1.002 98 T CA -0.527 61.597 62.100 0.041 0.000 1.074 98 T CB 1.431 70.329 68.868 0.051 0.000 0.984 98 T HN 0.275 nan 8.240 nan 0.000 0.495 99 D N 1.743 122.164 120.400 0.036 0.000 2.468 99 D HA 0.169 4.810 4.640 0.001 0.000 0.218 99 D C -0.483 175.833 176.300 0.026 0.000 1.155 99 D CA -0.658 53.359 54.000 0.028 0.000 0.924 99 D CB -0.347 40.470 40.800 0.028 0.000 1.029 99 D HN 0.462 nan 8.370 nan 0.000 0.515 100 c N 4.258 122.871 118.600 0.021 0.000 2.345 100 c HA 0.770 5.341 4.570 0.001 0.000 0.349 100 c C 1.054 175.151 174.090 0.012 0.000 1.130 100 c CA -0.480 55.859 56.329 0.017 0.000 1.574 100 c CB -0.834 41.685 42.510 0.015 0.000 2.108 100 c HN 0.665 nan 8.230 nan 0.000 0.516 101 G N 1.820 110.625 108.800 0.010 0.000 3.086 101 G HA2 0.782 4.743 3.960 0.001 0.000 0.282 101 G HA3 0.782 4.743 3.960 0.001 0.000 0.282 101 G C -0.287 174.613 174.900 0.001 0.000 1.343 101 G CA -0.175 44.929 45.100 0.006 0.000 0.895 101 G HN 0.820 nan 8.290 nan 0.000 0.557 102 G N -0.846 107.953 108.800 -0.001 0.000 2.568 102 G HA2 0.682 4.643 3.960 0.001 0.000 0.293 102 G HA3 0.682 4.643 3.960 0.001 0.000 0.293 102 G C -2.204 172.691 174.900 -0.008 0.000 1.347 102 G CA -1.079 44.016 45.100 -0.008 0.000 1.039 102 G HN 0.562 nan 8.290 nan 0.000 0.523 103 P HA 0.195 nan 4.420 nan 0.000 0.265 103 P C -0.921 176.373 177.300 -0.010 0.000 1.222 103 P CA 0.262 63.351 63.100 -0.019 0.000 0.767 103 P CB 0.672 32.353 31.700 -0.033 0.000 0.801 104 K N 2.771 123.171 120.400 0.001 0.000 2.206 104 K HA 0.342 4.663 4.320 0.001 0.000 0.264 104 K C -0.663 175.946 176.600 0.015 0.000 0.967 104 K CA -0.867 55.426 56.287 0.010 0.000 0.844 104 K CB 1.281 33.793 32.500 0.020 0.000 1.099 104 K HN 0.286 nan 8.250 nan 0.000 0.441 105 D N 2.559 122.965 120.400 0.010 0.000 2.344 105 D HA 0.049 4.690 4.640 0.001 0.000 0.253 105 D C -0.467 175.886 176.300 0.089 0.000 1.255 105 D CA 0.501 54.504 54.000 0.006 0.000 0.894 105 D CB -0.086 40.699 40.800 -0.026 0.000 1.067 105 D HN 0.362 nan 8.370 nan 0.000 0.492 106 H N 1.775 120.836 119.070 -0.015 0.000 2.514 106 H HA -0.125 4.430 4.556 -0.001 0.000 0.318 106 H C -1.508 173.813 175.328 -0.011 0.000 0.994 106 H CA -0.112 55.927 56.048 -0.015 0.000 1.056 106 H CB -0.538 29.215 29.762 -0.015 0.000 1.621 106 H HN 0.532 nan 8.280 nan 0.000 0.360 107 P HA -0.009 nan 4.420 nan 0.000 0.245 107 P C 0.549 177.841 177.300 -0.013 0.000 1.206 107 P CA 0.312 63.428 63.100 0.027 0.000 0.781 107 P CB 0.545 32.264 31.700 0.032 0.000 0.994 108 L N 0.681 121.868 121.223 -0.060 0.000 2.415 108 L HA 0.315 4.656 4.340 0.001 0.000 0.269 108 L C 0.433 177.244 176.870 -0.099 0.000 1.244 108 L CA 0.198 54.983 54.840 -0.091 0.000 1.113 108 L CB -0.664 41.306 42.059 -0.147 0.000 1.352 108 L HN -0.050 nan 8.230 nan 0.000 0.433 109 T N 0.747 115.266 114.554 -0.058 0.000 3.087 109 T HA 0.279 4.629 4.350 0.001 0.000 0.351 109 T C -0.396 174.285 174.700 -0.031 0.000 1.520 109 T CA -0.426 61.644 62.100 -0.050 0.000 1.111 109 T CB 0.912 69.754 68.868 -0.044 0.000 1.353 109 T HN 0.329 nan 8.240 nan 0.000 0.481 110 c N 3.219 121.800 118.600 -0.031 0.000 2.649 110 c HA 0.665 5.236 4.570 0.001 0.000 0.377 110 c C 0.882 174.964 174.090 -0.014 0.000 1.321 110 c CA 0.773 57.089 56.329 -0.021 0.000 2.368 110 c CB 0.035 42.533 42.510 -0.021 0.000 2.597 110 c HN 1.236 nan 8.230 nan 0.000 0.678 111 D N 0.000 120.395 120.400 -0.008 0.000 6.856 111 D HA 0.000 4.641 4.640 0.001 0.000 0.175 111 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 111 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683