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 3f9p_1_B DATA FIRST_RESID 0 DATA SEQUENCE TcPEQDKYRT ITGMcNNRRS PTLGASNRAF VRWLPAEYED GFSLPYGWTP DATA SEQUENCE GVKRNGFPVA LARAVSNEIV RFPTDQLTPD QERSLMFMQW GQLLDHDLDF DATA SEQUENCE TPEPAARA 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.703 174.700 0.006 0.000 1.109 0 T CA 0.000 62.103 62.100 0.005 0.000 1.349 0 T CB 0.000 68.870 68.868 0.004 0.000 0.612 1 c N 3.541 122.144 118.600 0.006 0.000 2.781 1 c HA 0.566 5.140 4.570 0.006 0.000 0.348 1 c C -2.646 171.448 174.090 0.007 0.000 1.051 1 c CA -1.341 54.992 56.329 0.007 0.000 1.347 1 c CB 0.450 42.965 42.510 0.007 0.000 1.846 1 c HN 0.368 nan 8.230 nan 0.000 0.473 2 P HA 0.092 nan 4.420 nan 0.000 0.261 2 P C 0.689 177.991 177.300 0.003 0.000 1.183 2 P CA 0.552 63.656 63.100 0.007 0.000 0.761 2 P CB 0.687 32.393 31.700 0.010 0.000 0.785 3 E N 1.154 121.355 120.200 0.001 0.000 2.147 3 E HA -0.213 4.140 4.350 0.006 0.000 0.199 3 E C 0.668 177.266 176.600 -0.005 0.000 1.005 3 E CA 1.452 57.851 56.400 -0.001 0.000 0.810 3 E CB 0.057 29.756 29.700 -0.001 0.000 0.736 3 E HN 0.510 nan 8.360 nan 0.000 0.460 4 Q N 0.139 119.935 119.800 -0.007 0.000 2.331 4 Q HA 0.267 4.610 4.340 0.006 0.000 0.272 4 Q C -1.992 173.997 176.000 -0.019 0.000 1.062 4 Q CA -0.803 54.990 55.803 -0.016 0.000 0.806 4 Q CB 1.583 30.309 28.738 -0.019 0.000 1.312 4 Q HN 0.001 nan 8.270 nan 0.000 0.431 5 D N 1.323 121.704 120.400 -0.032 0.000 2.645 5 D HA 0.306 4.950 4.640 0.006 0.000 0.228 5 D C -0.191 176.043 176.300 -0.109 0.000 1.148 5 D CA -0.714 53.262 54.000 -0.041 0.000 0.860 5 D CB 1.546 42.341 40.800 -0.009 0.000 1.548 5 D HN 0.343 nan 8.370 nan 0.000 0.460 6 K N -0.388 119.892 120.400 -0.200 0.000 2.313 6 K HA 0.119 4.443 4.320 0.006 0.000 0.197 6 K C -0.295 175.937 176.600 -0.614 0.000 1.061 6 K CA 0.464 56.453 56.287 -0.496 0.000 0.980 6 K CB 0.254 32.273 32.500 -0.803 0.000 0.888 6 K HN 0.432 nan 8.250 nan 0.000 0.502 7 Y N 0.411 120.716 120.300 0.008 0.000 2.633 7 Y HA 0.372 4.923 4.550 0.002 0.000 0.339 7 Y C 0.131 176.037 175.900 0.009 0.000 1.045 7 Y CA -1.251 56.855 58.100 0.009 0.000 1.098 7 Y CB 0.748 39.212 38.460 0.008 0.000 1.296 7 Y HN -0.309 nan 8.280 nan 0.000 0.494 8 R N 0.452 121.066 120.500 0.192 0.000 2.594 8 R HA 0.283 4.626 4.340 0.006 0.000 0.272 8 R C -0.136 176.218 176.300 0.090 0.000 1.074 8 R CA -0.183 55.980 56.100 0.105 0.000 1.105 8 R CB 0.394 30.743 30.300 0.081 0.000 1.008 8 R HN 0.787 nan 8.270 nan 0.000 0.472 9 T N -0.631 113.957 114.554 0.058 0.000 2.904 9 T HA 0.159 4.512 4.350 0.006 0.000 0.290 9 T C 1.638 176.353 174.700 0.026 0.000 1.018 9 T CA -0.915 61.209 62.100 0.039 0.000 1.075 9 T CB 0.739 69.625 68.868 0.029 0.000 0.986 9 T HN 0.292 nan 8.240 nan 0.000 0.523 10 I N 2.051 122.630 120.570 0.014 0.000 2.252 10 I HA -0.131 4.042 4.170 0.006 0.000 0.245 10 I C 2.896 179.014 176.117 0.001 0.000 1.102 10 I CA 1.904 63.206 61.300 0.004 0.000 1.385 10 I CB -1.839 36.158 38.000 -0.005 0.000 1.064 10 I HN 0.956 nan 8.210 nan 0.000 0.414 11 T N -1.650 112.905 114.554 0.001 0.000 2.951 11 T HA 0.102 4.455 4.350 0.006 0.000 0.268 11 T C 1.643 176.344 174.700 0.000 0.000 1.073 11 T CA 1.019 63.117 62.100 -0.003 0.000 1.134 11 T CB -0.149 68.717 68.868 -0.005 0.000 0.884 11 T HN 0.495 nan 8.240 nan 0.000 0.479 12 G N 0.686 109.492 108.800 0.009 0.000 2.159 12 G HA2 -0.207 3.756 3.960 0.006 0.000 0.227 12 G HA3 -0.207 3.756 3.960 0.006 0.000 0.227 12 G C -0.089 174.819 174.900 0.013 0.000 0.986 12 G CA 0.030 45.138 45.100 0.013 0.000 0.651 12 G HN 0.643 nan 8.290 nan 0.000 0.523 13 M N 0.086 119.692 119.600 0.011 0.000 2.245 13 M HA 0.501 4.984 4.480 0.006 0.000 0.330 13 M C 1.785 178.094 176.300 0.015 0.000 1.098 13 M CA 1.245 56.551 55.300 0.010 0.000 1.172 13 M CB 0.229 32.833 32.600 0.007 0.000 1.467 13 M HN 0.877 nan 8.290 nan 0.000 0.454 14 c N 2.170 120.777 118.600 0.013 0.000 4.320 14 c HA -0.192 4.382 4.570 0.006 0.000 0.281 14 c C 2.074 176.174 174.090 0.016 0.000 1.432 14 c CA 0.792 57.130 56.329 0.014 0.000 1.884 14 c CB -3.162 39.356 42.510 0.014 0.000 1.378 14 c HN 1.033 nan 8.230 nan 0.000 0.771 15 N N 1.486 120.197 118.700 0.019 0.000 2.106 15 N HA -0.098 4.646 4.740 0.006 0.000 0.188 15 N C 0.468 175.990 175.510 0.020 0.000 1.029 15 N CA 1.319 54.382 53.050 0.022 0.000 0.848 15 N CB -0.106 38.397 38.487 0.026 0.000 1.007 15 N HN 0.785 nan 8.380 nan 0.000 0.423 16 N N 0.779 119.492 118.700 0.020 0.000 2.426 16 N HA 0.107 4.851 4.740 0.006 0.000 0.257 16 N C 0.529 176.048 175.510 0.016 0.000 1.002 16 N CA -0.127 52.934 53.050 0.020 0.000 0.942 16 N CB 0.926 39.427 38.487 0.024 0.000 1.112 16 N HN 0.125 nan 8.380 nan 0.000 0.499 17 R N 2.249 122.758 120.500 0.014 0.000 2.119 17 R HA 0.105 4.448 4.340 0.006 0.000 0.222 17 R C 1.816 178.122 176.300 0.011 0.000 1.088 17 R CA 0.974 57.081 56.100 0.011 0.000 0.984 17 R CB 0.310 30.615 30.300 0.008 0.000 0.884 17 R HN 0.522 nan 8.270 nan 0.000 0.447 18 R N -0.770 119.738 120.500 0.012 0.000 2.073 18 R HA 0.031 4.374 4.340 0.006 0.000 0.229 18 R C 0.619 176.926 176.300 0.013 0.000 1.120 18 R CA 0.933 57.040 56.100 0.012 0.000 0.967 18 R CB 0.088 30.396 30.300 0.013 0.000 0.862 18 R HN -0.080 nan 8.270 nan 0.000 0.436 19 S N 0.237 115.946 115.700 0.015 0.000 2.539 19 S HA 0.289 4.763 4.470 0.006 0.000 0.235 19 S C -2.248 172.361 174.600 0.014 0.000 1.326 19 S CA -1.732 56.477 58.200 0.015 0.000 1.183 19 S CB 1.355 64.567 63.200 0.019 0.000 1.073 19 S HN -0.119 nan 8.310 nan 0.000 0.480 20 P HA -0.053 nan 4.420 nan 0.000 0.222 20 P C 1.381 178.686 177.300 0.007 0.000 1.147 20 P CA 1.027 64.132 63.100 0.009 0.000 0.790 20 P CB -0.107 31.597 31.700 0.007 0.000 0.780 21 T N -4.153 110.404 114.554 0.005 0.000 3.081 21 T HA 0.104 4.458 4.350 0.006 0.000 0.255 21 T C 0.760 175.460 174.700 0.000 0.000 1.113 21 T CA -0.037 62.062 62.100 -0.001 0.000 1.082 21 T CB -0.772 68.092 68.868 -0.007 0.000 0.939 21 T HN -0.030 nan 8.240 nan 0.000 0.506 22 L N 2.142 123.371 121.223 0.010 0.000 2.500 22 L HA 0.411 4.755 4.340 0.006 0.000 0.272 22 L C 1.680 178.562 176.870 0.019 0.000 1.149 22 L CA 0.869 55.720 54.840 0.019 0.000 0.897 22 L CB -0.036 42.041 42.059 0.030 0.000 1.178 22 L HN 0.592 nan 8.230 nan 0.000 0.473 23 G N 2.306 111.115 108.800 0.016 0.000 2.225 23 G HA2 -0.275 3.689 3.960 0.006 0.000 0.254 23 G HA3 -0.275 3.689 3.960 0.006 0.000 0.254 23 G C 0.469 175.371 174.900 0.003 0.000 0.988 23 G CA 0.023 45.134 45.100 0.018 0.000 0.625 23 G HN 0.902 nan 8.290 nan 0.000 0.527 24 A N 0.526 123.342 122.820 -0.006 0.000 2.366 24 A HA 0.695 5.018 4.320 0.006 0.000 0.249 24 A C 1.137 178.701 177.584 -0.033 0.000 1.084 24 A CA 1.022 53.050 52.037 -0.014 0.000 0.794 24 A CB 0.269 19.261 19.000 -0.012 0.000 1.034 24 A HN 1.995 nan 8.150 nan 0.000 0.491 25 S N 1.400 117.082 115.700 -0.030 0.000 2.593 25 S HA 0.242 4.715 4.470 0.006 0.000 0.269 25 S C 0.357 174.923 174.600 -0.056 0.000 1.334 25 S CA -0.050 58.125 58.200 -0.042 0.000 1.015 25 S CB 0.222 63.407 63.200 -0.025 0.000 0.912 25 S HN 0.813 nan 8.310 nan 0.000 0.541 26 N N 0.839 119.494 118.700 -0.075 0.000 2.740 26 N HA -0.127 4.616 4.740 0.006 0.000 0.248 26 N C -0.878 174.572 175.510 -0.100 0.000 1.062 26 N CA 0.786 53.787 53.050 -0.081 0.000 0.704 26 N CB -0.783 37.676 38.487 -0.046 0.000 0.968 26 N HN 0.612 nan 8.380 nan 0.000 0.547 27 R N -0.229 120.185 120.500 -0.143 0.000 2.854 27 R HA 0.704 5.048 4.340 0.006 0.000 0.271 27 R C 0.147 176.313 176.300 -0.223 0.000 0.996 27 R CA -0.554 55.463 56.100 -0.137 0.000 0.961 27 R CB 1.007 31.249 30.300 -0.096 0.000 1.182 27 R HN 0.149 nan 8.270 nan 0.000 0.479 28 A N 1.792 124.517 122.820 -0.158 0.000 2.483 28 A HA 0.296 4.619 4.320 0.006 0.000 0.238 28 A C -0.229 177.258 177.584 -0.161 0.000 1.070 28 A CA -0.030 51.913 52.037 -0.157 0.000 0.770 28 A CB -0.205 18.767 19.000 -0.047 0.000 1.008 28 A HN 0.519 nan 8.150 nan 0.000 0.497 29 F N 0.962 120.882 119.950 -0.050 0.000 2.553 29 F HA 0.242 4.773 4.527 0.007 0.000 0.356 29 F C 0.991 176.742 175.800 -0.081 0.000 1.142 29 F CA 0.467 58.418 58.000 -0.082 0.000 1.322 29 F CB 0.736 39.670 39.000 -0.110 0.000 1.126 29 F HN 0.379 nan 8.300 nan 0.000 0.599 30 V N 5.018 124.999 119.914 0.111 0.000 2.649 30 V HA 0.326 4.450 4.120 0.006 0.000 0.292 30 V C -0.100 175.945 176.094 -0.081 0.000 1.055 30 V CA -0.685 61.629 62.300 0.024 0.000 1.023 30 V CB 0.836 32.682 31.823 0.039 0.000 0.992 30 V HN 0.566 nan 8.190 nan 0.000 0.480 31 R N 5.371 125.864 120.500 -0.011 0.000 2.338 31 R HA 0.232 4.576 4.340 0.006 0.000 0.317 31 R C -0.024 176.351 176.300 0.126 0.000 0.968 31 R CA -0.388 55.702 56.100 -0.018 0.000 0.849 31 R CB 1.282 31.606 30.300 0.040 0.000 1.128 31 R HN 0.845 nan 8.270 nan 0.000 0.448 32 W N 2.050 123.357 121.300 0.012 0.000 2.812 32 W HA 0.232 4.895 4.660 0.005 0.000 0.263 32 W C 0.350 176.872 176.519 0.004 0.000 1.284 32 W CA 0.109 57.459 57.345 0.008 0.000 1.430 32 W CB 0.097 29.558 29.460 0.001 0.000 1.088 32 W HN 0.251 nan 8.180 nan 0.000 0.623 33 L N 0.422 121.763 121.223 0.196 0.000 2.409 33 L HA 0.372 4.715 4.340 0.006 0.000 0.262 33 L C -2.135 174.776 176.870 0.069 0.000 0.992 33 L CA -1.965 52.941 54.840 0.112 0.000 0.817 33 L CB 2.052 44.163 42.059 0.086 0.000 1.350 33 L HN -0.496 nan 8.230 nan 0.000 0.411 34 P HA 0.127 nan 4.420 nan 0.000 0.265 34 P C -0.633 176.682 177.300 0.026 0.000 1.193 34 P CA -0.224 62.908 63.100 0.053 0.000 0.765 34 P CB 0.651 32.385 31.700 0.057 0.000 0.823 35 A N 2.905 125.739 122.820 0.023 0.000 2.462 35 A HA 0.125 4.449 4.320 0.006 0.000 0.243 35 A C 0.136 177.663 177.584 -0.095 0.000 1.076 35 A CA -0.134 51.857 52.037 -0.077 0.000 0.773 35 A CB -0.081 18.896 19.000 -0.038 0.000 1.010 35 A HN 0.572 nan 8.150 nan 0.000 0.493 36 E N 1.070 121.137 120.200 -0.221 0.000 2.101 36 E HA 0.413 4.767 4.350 0.006 0.000 0.260 36 E C -1.699 174.783 176.600 -0.196 0.000 0.897 36 E CA 0.023 56.384 56.400 -0.065 0.000 0.744 36 E CB 0.968 30.705 29.700 0.061 0.000 1.140 36 E HN 0.623 nan 8.360 nan 0.000 0.419 37 Y N 0.606 120.893 120.300 -0.020 0.000 2.549 37 Y HA 0.117 4.670 4.550 0.006 0.000 0.339 37 Y C 1.509 177.078 175.900 -0.552 0.000 1.053 37 Y CA -0.819 57.109 58.100 -0.288 0.000 1.105 37 Y CB 1.395 39.699 38.460 -0.260 0.000 1.258 37 Y HN 0.471 nan 8.280 nan 0.000 0.478 38 E N 0.576 120.376 120.200 -0.668 0.000 2.058 38 E HA -0.232 4.122 4.350 0.006 0.000 0.194 38 E C 0.768 177.207 176.600 -0.268 0.000 0.997 38 E CA 1.978 57.971 56.400 -0.679 0.000 0.801 38 E CB 0.139 29.549 29.700 -0.483 0.000 0.746 38 E HN 0.868 nan 8.360 nan 0.000 0.450 39 D N -2.233 118.003 120.400 -0.272 0.000 2.354 39 D HA 0.058 4.701 4.640 0.006 0.000 0.209 39 D C 1.302 177.579 176.300 -0.039 0.000 1.015 39 D CA 0.941 54.827 54.000 -0.190 0.000 0.867 39 D CB 0.643 41.218 40.800 -0.374 0.000 0.933 39 D HN 0.352 nan 8.370 nan 0.000 0.520 40 G N 0.193 108.981 108.800 -0.020 0.000 2.278 40 G HA2 -0.256 3.707 3.960 0.006 0.000 0.210 40 G HA3 -0.256 3.707 3.960 0.006 0.000 0.210 40 G C 0.623 175.678 174.900 0.258 0.000 1.000 40 G CA 0.211 45.405 45.100 0.157 0.000 0.635 40 G HN 0.482 nan 8.290 nan 0.000 0.495 41 F N -1.862 118.064 119.950 -0.041 0.000 2.883 41 F HA 0.695 5.226 4.527 0.006 0.000 0.351 41 F C 1.359 176.824 175.800 -0.558 0.000 0.970 41 F CA 1.010 58.925 58.000 -0.142 0.000 1.130 41 F CB 0.162 39.094 39.000 -0.113 0.000 1.015 41 F HN 0.275 nan 8.300 nan 0.000 0.585 42 S N -0.089 114.817 115.700 -1.323 0.000 3.552 42 S HA 0.442 4.916 4.470 0.006 0.000 0.251 42 S C 0.053 173.952 174.600 -1.168 0.000 1.119 42 S CA -0.187 57.231 58.200 -1.304 0.000 0.830 42 S CB -0.433 62.143 63.200 -1.040 0.000 0.946 42 S HN 0.109 nan 8.310 nan 0.000 0.470 43 L N 4.407 125.080 121.223 -0.917 0.000 2.410 43 L HA 0.387 4.731 4.340 0.006 0.000 0.273 43 L C -2.227 174.461 176.870 -0.304 0.000 1.152 43 L CA -1.734 52.665 54.840 -0.736 0.000 0.855 43 L CB 0.641 42.243 42.059 -0.762 0.000 1.129 43 L HN 0.293 nan 8.230 nan 0.000 0.463 44 P HA 0.065 nan 4.420 nan 0.000 0.276 44 P C -1.163 176.149 177.300 0.019 0.000 1.252 44 P CA -0.394 62.748 63.100 0.070 0.000 0.802 44 P CB 0.496 32.284 31.700 0.146 0.000 1.035 45 Y N -0.080 120.289 120.300 0.115 0.000 2.465 45 Y HA 0.353 4.907 4.550 0.006 0.000 0.331 45 Y C 1.930 177.904 175.900 0.124 0.000 1.102 45 Y CA 1.821 59.983 58.100 0.104 0.000 1.358 45 Y CB 0.068 38.561 38.460 0.055 0.000 1.213 45 Y HN 0.787 nan 8.280 nan 0.000 0.525 46 G N 2.473 111.448 108.800 0.292 0.000 2.179 46 G HA2 -0.254 3.710 3.960 0.006 0.000 0.220 46 G HA3 -0.254 3.710 3.960 0.006 0.000 0.220 46 G C 0.906 175.914 174.900 0.179 0.000 0.990 46 G CA 0.138 45.355 45.100 0.195 0.000 0.646 46 G HN 0.794 nan 8.290 nan 0.000 0.517 47 W N 1.427 122.740 121.300 0.021 0.000 2.418 47 W HA 0.119 4.783 4.660 0.006 0.000 0.319 47 W C 0.369 176.884 176.519 -0.007 0.000 1.183 47 W CA 1.915 59.253 57.345 -0.011 0.000 1.327 47 W CB -0.242 29.188 29.460 -0.050 0.000 1.163 47 W HN 0.190 nan 8.180 nan 0.000 0.479 48 T N 3.142 117.830 114.554 0.223 0.000 2.771 48 T HA 0.250 4.604 4.350 0.006 0.000 0.291 48 T C -2.442 172.295 174.700 0.061 0.000 0.954 48 T CA -1.079 61.083 62.100 0.104 0.000 1.045 48 T CB 1.217 70.182 68.868 0.161 0.000 0.917 48 T HN -0.130 nan 8.240 nan 0.000 0.484 49 P HA 0.307 nan 4.420 nan 0.000 0.267 49 P C 1.099 178.419 177.300 0.033 0.000 1.205 49 P CA 0.516 63.624 63.100 0.014 0.000 0.765 49 P CB 0.439 32.131 31.700 -0.014 0.000 0.828 50 G N 1.390 110.216 108.800 0.042 0.000 2.217 50 G HA2 -0.219 3.745 3.960 0.006 0.000 0.246 50 G HA3 -0.219 3.745 3.960 0.006 0.000 0.246 50 G C 0.039 174.974 174.900 0.059 0.000 0.990 50 G CA -0.143 44.983 45.100 0.042 0.000 0.627 50 G HN 0.532 nan 8.290 nan 0.000 0.522 51 V N 2.427 122.392 119.914 0.085 0.000 2.427 51 V HA 0.331 4.454 4.120 0.006 0.000 0.268 51 V C 0.821 177.003 176.094 0.147 0.000 1.046 51 V CA -0.018 62.351 62.300 0.114 0.000 0.970 51 V CB 1.079 32.982 31.823 0.133 0.000 1.001 51 V HN 0.344 nan 8.190 nan 0.000 0.476 52 K N 4.475 124.945 120.400 0.116 0.000 2.218 52 K HA 0.435 4.759 4.320 0.006 0.000 0.276 52 K C 0.113 176.783 176.600 0.115 0.000 1.022 52 K CA -0.581 55.764 56.287 0.096 0.000 0.946 52 K CB 1.253 33.774 32.500 0.035 0.000 1.000 52 K HN 0.536 nan 8.250 nan 0.000 0.468 53 R N 2.280 122.789 120.500 0.015 0.000 2.229 53 R HA 0.037 4.381 4.340 0.006 0.000 0.328 53 R C -0.431 175.830 176.300 -0.066 0.000 1.009 53 R CA 0.014 55.983 56.100 -0.219 0.000 0.864 53 R CB 0.069 29.992 30.300 -0.628 0.000 1.085 53 R HN 0.832 nan 8.270 nan 0.000 0.453 54 N N 2.923 121.602 118.700 -0.034 0.000 2.721 54 N HA -0.241 4.503 4.740 0.006 0.000 0.249 54 N C 0.470 176.039 175.510 0.099 0.000 1.072 54 N CA 1.166 54.241 53.050 0.043 0.000 0.710 54 N CB -0.699 37.812 38.487 0.039 0.000 0.993 54 N HN 1.066 nan 8.380 nan 0.000 0.547 55 G N -2.661 106.139 108.800 0.000 0.000 2.176 55 G HA2 -0.298 3.666 3.960 0.006 0.000 0.253 55 G HA3 -0.298 3.666 3.960 0.006 0.000 0.253 55 G C -0.029 174.626 174.900 -0.408 0.000 0.979 55 G CA 0.378 45.365 45.100 -0.188 0.000 0.641 55 G HN 0.373 nan 8.290 nan 0.000 0.530 56 F N 0.870 120.804 119.950 -0.027 0.000 2.563 56 F HA 0.613 5.143 4.527 0.006 0.000 0.316 56 F C -2.179 173.608 175.800 -0.022 0.000 1.076 56 F CA -2.533 55.452 58.000 -0.025 0.000 0.921 56 F CB 2.127 41.105 39.000 -0.036 0.000 1.209 56 F HN -0.208 nan 8.300 nan 0.000 0.462 57 P HA 0.097 nan 4.420 nan 0.000 0.271 57 P C -0.754 176.603 177.300 0.095 0.000 1.216 57 P CA -0.195 62.969 63.100 0.107 0.000 0.776 57 P CB 0.589 32.341 31.700 0.087 0.000 0.881 58 V N 3.003 122.964 119.914 0.079 0.000 2.470 58 V HA 0.275 4.399 4.120 0.006 0.000 0.276 58 V C 0.880 177.006 176.094 0.052 0.000 1.040 58 V CA -0.244 62.094 62.300 0.063 0.000 1.008 58 V CB -0.018 31.868 31.823 0.104 0.000 0.990 58 V HN 0.659 nan 8.190 nan 0.000 0.477 59 A N 6.031 128.870 122.820 0.033 0.000 2.388 59 A HA 0.607 4.930 4.320 0.006 0.000 0.257 59 A C -0.295 177.306 177.584 0.027 0.000 1.095 59 A CA -0.511 51.541 52.037 0.025 0.000 0.791 59 A CB 0.115 19.120 19.000 0.009 0.000 1.029 59 A HN 0.717 nan 8.150 nan 0.000 0.489 60 L N 1.980 123.218 121.223 0.024 0.000 2.455 60 L HA 0.207 4.550 4.340 0.006 0.000 0.272 60 L C 1.758 178.640 176.870 0.019 0.000 1.174 60 L CA 1.052 55.905 54.840 0.022 0.000 0.869 60 L CB 0.428 42.496 42.059 0.016 0.000 1.130 60 L HN 0.874 nan 8.230 nan 0.000 0.474 61 A N 3.586 126.420 122.820 0.023 0.000 1.940 61 A HA -0.213 4.111 4.320 0.006 0.000 0.219 61 A C 2.290 179.884 177.584 0.016 0.000 1.176 61 A CA 1.721 53.770 52.037 0.020 0.000 0.631 61 A CB -0.393 18.622 19.000 0.024 0.000 0.814 61 A HN 0.817 nan 8.150 nan 0.000 0.446 62 R N 0.142 120.651 120.500 0.015 0.000 2.092 62 R HA 0.058 4.402 4.340 0.006 0.000 0.231 62 R C 2.068 178.376 176.300 0.013 0.000 1.119 62 R CA 1.833 57.940 56.100 0.013 0.000 0.970 62 R CB -0.812 29.494 30.300 0.010 0.000 0.864 62 R HN 0.355 nan 8.270 nan 0.000 0.440 63 A N -0.148 122.679 122.820 0.012 0.000 1.930 63 A HA -0.042 4.282 4.320 0.006 0.000 0.217 63 A C 2.243 179.834 177.584 0.011 0.000 1.175 63 A CA 1.574 53.618 52.037 0.011 0.000 0.627 63 A CB -0.538 18.468 19.000 0.011 0.000 0.815 63 A HN 0.183 nan 8.150 nan 0.000 0.443 64 V N -0.554 119.367 119.914 0.011 0.000 2.427 64 V HA -0.183 3.941 4.120 0.006 0.000 0.248 64 V C 2.750 178.853 176.094 0.014 0.000 1.051 64 V CA 2.184 64.489 62.300 0.008 0.000 1.048 64 V CB -0.693 31.133 31.823 0.004 0.000 0.666 64 V HN 0.636 nan 8.190 nan 0.000 0.456 65 S N 0.356 116.066 115.700 0.018 0.000 2.383 65 S HA -0.188 4.286 4.470 0.006 0.000 0.227 65 S C 1.923 176.541 174.600 0.030 0.000 1.026 65 S CA 1.586 59.802 58.200 0.026 0.000 0.981 65 S CB -0.405 62.810 63.200 0.025 0.000 0.818 65 S HN 0.640 nan 8.310 nan 0.000 0.472 66 N N 1.117 119.831 118.700 0.023 0.000 2.188 66 N HA -0.021 4.723 4.740 0.006 0.000 0.184 66 N C 1.563 177.089 175.510 0.026 0.000 1.018 66 N CA 1.065 54.129 53.050 0.022 0.000 0.858 66 N CB -0.248 38.248 38.487 0.015 0.000 0.989 66 N HN 0.502 nan 8.380 nan 0.000 0.426 67 E N -0.231 119.982 120.200 0.023 0.000 2.307 67 E HA 0.179 4.533 4.350 0.006 0.000 0.195 67 E C 1.771 178.386 176.600 0.025 0.000 0.975 67 E CA 0.244 56.656 56.400 0.021 0.000 0.878 67 E CB 0.577 30.284 29.700 0.013 0.000 0.845 67 E HN 0.399 nan 8.360 nan 0.000 0.488 68 I N -0.481 120.105 120.570 0.027 0.000 3.443 68 I HA -0.046 4.127 4.170 0.006 0.000 0.277 68 I C 2.059 178.201 176.117 0.041 0.000 1.169 68 I CA 0.232 61.547 61.300 0.024 0.000 1.419 68 I CB 0.234 38.239 38.000 0.009 0.000 1.331 68 I HN -0.177 nan 8.210 nan 0.000 0.458 69 V N 0.882 120.828 119.914 0.053 0.000 2.488 69 V HA -0.070 4.054 4.120 0.006 0.000 0.246 69 V C 1.478 177.666 176.094 0.157 0.000 1.046 69 V CA 0.707 63.056 62.300 0.082 0.000 1.053 69 V CB -0.643 31.221 31.823 0.069 0.000 0.679 69 V HN 0.291 nan 8.190 nan 0.000 0.458 70 R N 1.075 121.652 120.500 0.129 0.000 2.585 70 R HA 0.216 4.560 4.340 0.006 0.000 0.275 70 R C -0.711 175.734 176.300 0.242 0.000 1.018 70 R CA 0.189 56.372 56.100 0.140 0.000 1.072 70 R CB 0.172 30.511 30.300 0.064 0.000 0.953 70 R HN 0.394 nan 8.270 nan 0.000 0.419 71 F N 2.468 122.421 119.950 0.005 0.000 2.678 71 F HA 0.518 5.049 4.527 0.006 0.000 0.308 71 F C -2.841 172.962 175.800 0.006 0.000 1.118 71 F CA -2.868 55.135 58.000 0.005 0.000 0.959 71 F CB 0.574 39.577 39.000 0.006 0.000 1.305 71 F HN 0.410 nan 8.300 nan 0.000 0.443 72 P HA 0.251 nan 4.420 nan 0.000 0.267 72 P C 0.563 177.606 177.300 -0.429 0.000 1.209 72 P CA -0.057 62.908 63.100 -0.224 0.000 0.763 72 P CB 1.139 32.821 31.700 -0.029 0.000 0.816 73 T N 0.635 114.921 114.554 -0.445 0.000 2.788 73 T HA -0.163 4.191 4.350 0.006 0.000 0.268 73 T C 1.199 175.831 174.700 -0.114 0.000 1.044 73 T CA 1.728 63.599 62.100 -0.382 0.000 1.139 73 T CB -0.480 68.242 68.868 -0.242 0.000 0.867 73 T HN 0.613 nan 8.240 nan 0.000 0.454 74 D N 1.262 121.625 120.400 -0.062 0.000 2.378 74 D HA -0.103 4.540 4.640 0.006 0.000 0.227 74 D C 1.447 177.777 176.300 0.050 0.000 1.012 74 D CA 0.538 54.538 54.000 0.001 0.000 0.905 74 D CB -0.272 40.523 40.800 -0.007 0.000 0.895 74 D HN 0.413 nan 8.370 nan 0.000 0.532 75 Q N 0.077 119.936 119.800 0.098 0.000 2.282 75 Q HA 0.220 4.564 4.340 0.006 0.000 0.206 75 Q C 0.723 176.855 176.000 0.219 0.000 0.878 75 Q CA -0.475 55.417 55.803 0.149 0.000 0.944 75 Q CB 0.885 29.722 28.738 0.164 0.000 1.100 75 Q HN 0.319 nan 8.270 nan 0.000 0.509 76 L N 1.921 123.317 121.223 0.288 0.000 2.593 76 L HA -0.029 4.315 4.340 0.006 0.000 0.287 76 L C -0.499 176.447 176.870 0.127 0.000 1.243 76 L CA 0.735 55.753 54.840 0.298 0.000 0.890 76 L CB 0.715 42.937 42.059 0.271 0.000 1.134 76 L HN -0.045 nan 8.230 nan 0.000 0.502 77 T N 6.140 120.731 114.554 0.062 0.000 2.753 77 T HA 0.408 4.762 4.350 0.006 0.000 0.297 77 T C -2.167 172.547 174.700 0.024 0.000 0.981 77 T CA -0.902 61.212 62.100 0.023 0.000 0.956 77 T CB 0.739 69.598 68.868 -0.015 0.000 0.936 77 T HN 0.504 nan 8.240 nan 0.000 0.463 78 P HA 0.201 nan 4.420 nan 0.000 0.271 78 P C -0.350 176.957 177.300 0.011 0.000 1.216 78 P CA -0.518 62.598 63.100 0.027 0.000 0.776 78 P CB 0.503 32.219 31.700 0.026 0.000 0.881 79 D N 1.868 122.275 120.400 0.012 0.000 2.339 79 D HA 0.004 4.648 4.640 0.006 0.000 0.256 79 D C 0.797 177.087 176.300 -0.016 0.000 1.214 79 D CA 0.190 54.186 54.000 -0.007 0.000 0.877 79 D CB 0.813 41.611 40.800 -0.004 0.000 1.111 79 D HN 0.311 nan 8.370 nan 0.000 0.478 80 Q N 2.189 121.974 119.800 -0.025 0.000 2.297 80 Q HA -0.076 4.267 4.340 0.006 0.000 0.204 80 Q C 0.559 176.534 176.000 -0.042 0.000 0.962 80 Q CA 0.885 56.672 55.803 -0.027 0.000 0.879 80 Q CB 0.450 29.174 28.738 -0.025 0.000 0.947 80 Q HN 0.576 nan 8.270 nan 0.000 0.462 81 E N -0.353 119.808 120.200 -0.066 0.000 2.603 81 E HA 0.134 4.488 4.350 0.006 0.000 0.211 81 E C -0.409 176.103 176.600 -0.145 0.000 0.995 81 E CA -0.093 56.250 56.400 -0.094 0.000 0.990 81 E CB 0.798 30.436 29.700 -0.102 0.000 1.036 81 E HN -0.036 nan 8.360 nan 0.000 0.475 82 R N 0.685 121.110 120.500 -0.124 0.000 2.673 82 R HA 0.346 4.690 4.340 0.006 0.000 0.281 82 R C -0.298 175.992 176.300 -0.017 0.000 0.991 82 R CA -0.551 55.460 56.100 -0.148 0.000 0.896 82 R CB 1.783 31.937 30.300 -0.242 0.000 1.201 82 R HN 0.055 nan 8.270 nan 0.000 0.457 83 S N 0.789 116.510 115.700 0.035 0.000 2.693 83 S HA 0.225 4.699 4.470 0.006 0.000 0.276 83 S C 1.024 175.709 174.600 0.141 0.000 1.192 83 S CA -0.729 57.516 58.200 0.076 0.000 0.994 83 S CB 0.992 64.231 63.200 0.064 0.000 1.012 83 S HN 0.483 nan 8.310 nan 0.000 0.550 84 L N 0.447 121.735 121.223 0.109 0.000 2.362 84 L HA 0.168 4.512 4.340 0.006 0.000 0.219 84 L C 2.166 179.110 176.870 0.123 0.000 1.134 84 L CA 1.372 56.279 54.840 0.112 0.000 0.807 84 L CB -1.173 40.931 42.059 0.076 0.000 0.927 84 L HN 0.907 nan 8.230 nan 0.000 0.447 85 M N -1.838 117.839 119.600 0.129 0.000 2.296 85 M HA -0.201 4.282 4.480 0.006 0.000 0.265 85 M C 1.943 178.362 176.300 0.197 0.000 1.064 85 M CA 1.503 56.887 55.300 0.139 0.000 1.109 85 M CB -0.620 32.042 32.600 0.104 0.000 1.396 85 M HN 0.300 nan 8.290 nan 0.000 0.430 86 F N -0.082 119.907 119.950 0.065 0.000 2.171 86 F HA -0.202 4.329 4.527 0.006 0.000 0.300 86 F C 2.129 177.993 175.800 0.106 0.000 1.090 86 F CA 1.718 59.765 58.000 0.078 0.000 1.293 86 F CB -0.394 38.631 39.000 0.041 0.000 1.013 86 F HN 0.233 nan 8.300 nan 0.000 0.486 87 M N 0.157 119.774 119.600 0.029 0.000 2.098 87 M HA -0.184 4.300 4.480 0.006 0.000 0.262 87 M C 2.192 178.457 176.300 -0.059 0.000 1.072 87 M CA 1.792 57.051 55.300 -0.067 0.000 1.133 87 M CB -0.886 31.736 32.600 0.036 0.000 1.344 87 M HN 0.267 nan 8.290 nan 0.000 0.414 88 Q N -0.092 119.720 119.800 0.020 0.000 2.119 88 Q HA -0.196 4.148 4.340 0.006 0.000 0.201 88 Q C 1.821 177.831 176.000 0.016 0.000 0.972 88 Q CA 1.933 57.743 55.803 0.012 0.000 0.847 88 Q CB -0.847 27.920 28.738 0.049 0.000 0.903 88 Q HN 0.706 nan 8.270 nan 0.000 0.433 89 W N 0.044 121.283 121.300 -0.101 0.000 2.388 89 W HA -0.088 4.575 4.660 0.005 0.000 0.294 89 W C 1.560 177.996 176.519 -0.137 0.000 1.212 89 W CA 1.550 58.837 57.345 -0.098 0.000 1.271 89 W CB -0.480 28.943 29.460 -0.063 0.000 1.126 89 W HN 0.288 nan 8.180 nan 0.000 0.535 90 G N 0.553 109.295 108.800 -0.097 0.000 2.446 90 G HA2 -0.384 3.580 3.960 0.006 0.000 0.217 90 G HA3 -0.384 3.580 3.960 0.006 0.000 0.217 90 G C 1.460 176.217 174.900 -0.237 0.000 1.168 90 G CA 1.235 46.221 45.100 -0.191 0.000 0.771 90 G HN 0.404 nan 8.290 nan 0.000 0.551 91 Q N -0.580 119.072 119.800 -0.246 0.000 2.084 91 Q HA -0.063 4.281 4.340 0.006 0.000 0.202 91 Q C 2.535 178.203 176.000 -0.553 0.000 0.978 91 Q CA 1.207 56.802 55.803 -0.346 0.000 0.844 91 Q CB -0.205 28.341 28.738 -0.320 0.000 0.898 91 Q HN 0.413 nan 8.270 nan 0.000 0.426 92 L N 0.667 121.598 121.223 -0.487 0.000 2.046 92 L HA -0.185 4.159 4.340 0.006 0.000 0.208 92 L C 2.230 178.810 176.870 -0.483 0.000 1.077 92 L CA 1.391 55.934 54.840 -0.496 0.000 0.747 92 L CB -0.583 41.176 42.059 -0.499 0.000 0.896 92 L HN 0.347 nan 8.230 nan 0.000 0.432 93 L N -0.487 120.377 121.223 -0.599 0.000 2.056 93 L HA -0.212 4.131 4.340 0.006 0.000 0.207 93 L C 2.256 179.016 176.870 -0.183 0.000 1.078 93 L CA 2.140 56.709 54.840 -0.451 0.000 0.749 93 L CB -1.035 40.753 42.059 -0.451 0.000 0.901 93 L HN 0.498 nan 8.230 nan 0.000 0.433 94 D N -1.156 119.166 120.400 -0.130 0.000 2.149 94 D HA -0.267 4.376 4.640 0.006 0.000 0.198 94 D C 1.610 178.007 176.300 0.162 0.000 0.990 94 D CA 1.453 55.469 54.000 0.027 0.000 0.839 94 D CB -0.126 40.708 40.800 0.057 0.000 0.948 94 D HN 0.669 nan 8.370 nan 0.000 0.460 95 H N -0.827 118.197 119.070 -0.077 0.000 2.556 95 H HA -0.028 4.531 4.556 0.006 0.000 0.268 95 H C 1.083 176.375 175.328 -0.061 0.000 0.996 95 H CA 0.123 56.141 56.048 -0.050 0.000 1.157 95 H CB 0.587 30.304 29.762 -0.075 0.000 1.355 95 H HN 0.127 nan 8.280 nan 0.000 0.597 96 D N 0.372 120.792 120.400 0.033 0.000 2.301 96 D HA -0.022 4.622 4.640 0.006 0.000 0.206 96 D C 1.941 178.255 176.300 0.023 0.000 0.979 96 D CA 0.343 54.340 54.000 -0.005 0.000 0.874 96 D CB 0.518 41.283 40.800 -0.059 0.000 0.968 96 D HN 0.334 nan 8.370 nan 0.000 0.510 97 L N 0.050 121.299 121.223 0.043 0.000 2.200 97 L HA 0.181 4.525 4.340 0.006 0.000 0.200 97 L C 0.334 177.262 176.870 0.096 0.000 1.072 97 L CA 0.494 55.370 54.840 0.060 0.000 0.787 97 L CB 0.050 42.141 42.059 0.053 0.000 0.957 97 L HN -0.027 nan 8.230 nan 0.000 0.459 98 D N -1.156 119.317 120.400 0.123 0.000 2.947 98 D HA 0.300 4.944 4.640 0.006 0.000 0.224 98 D C -1.531 174.896 176.300 0.211 0.000 1.230 98 D CA -0.340 53.769 54.000 0.182 0.000 0.871 98 D CB 2.819 43.758 40.800 0.232 0.000 1.671 98 D HN -0.137 nan 8.370 nan 0.000 0.507 99 F N 1.003 120.976 119.950 0.037 0.000 2.579 99 F HA 0.359 4.890 4.527 0.006 0.000 0.325 99 F C -1.117 174.710 175.800 0.044 0.000 1.162 99 F CA -0.223 57.774 58.000 -0.006 0.000 0.946 99 F CB 2.199 41.152 39.000 -0.079 0.000 1.211 99 F HN 0.192 nan 8.300 nan 0.000 0.447 100 T N 7.755 121.985 114.554 -0.540 0.000 2.762 100 T HA 0.355 4.709 4.350 0.006 0.000 0.303 100 T C -2.394 171.875 174.700 -0.718 0.000 0.977 100 T CA -1.041 60.835 62.100 -0.374 0.000 0.961 100 T CB 0.512 69.331 68.868 -0.082 0.000 0.944 100 T HN 0.362 nan 8.240 nan 0.000 0.481 101 P HA 0.359 nan 4.420 nan 0.000 0.274 101 P C -0.392 176.808 177.300 -0.167 0.000 1.237 101 P CA -0.463 62.451 63.100 -0.309 0.000 0.793 101 P CB 1.286 32.964 31.700 -0.038 0.000 0.977 102 E N 0.841 120.992 120.200 -0.082 0.000 2.299 102 E HA 0.456 4.809 4.350 0.006 0.000 0.265 102 E C -2.044 174.557 176.600 0.002 0.000 0.911 102 E CA -1.798 54.580 56.400 -0.036 0.000 0.789 102 E CB 0.692 30.377 29.700 -0.026 0.000 1.246 102 E HN 0.475 nan 8.360 nan 0.000 0.427 103 P HA 0.222 nan 4.420 nan 0.000 0.275 103 P C -0.955 176.356 177.300 0.019 0.000 1.227 103 P CA -0.310 62.797 63.100 0.012 0.000 0.781 103 P CB 0.970 32.676 31.700 0.009 0.000 0.906 104 A N 2.456 125.289 122.820 0.022 0.000 2.250 104 A HA 0.575 4.898 4.320 0.006 0.000 0.283 104 A C 0.445 178.039 177.584 0.018 0.000 1.206 104 A CA -0.190 51.861 52.037 0.023 0.000 0.840 104 A CB -0.475 18.538 19.000 0.023 0.000 1.220 104 A HN 0.735 nan 8.150 nan 0.000 0.505 105 A N -0.305 122.525 122.820 0.017 0.000 2.565 105 A HA 0.438 4.762 4.320 0.006 0.000 0.237 105 A C 1.218 178.809 177.584 0.012 0.000 1.053 105 A CA 0.443 52.488 52.037 0.014 0.000 0.755 105 A CB -0.255 18.752 19.000 0.012 0.000 0.980 105 A HN 1.029 nan 8.150 nan 0.000 0.506 106 R N -0.339 120.168 120.500 0.011 0.000 3.923 106 R HA -0.183 4.160 4.340 0.006 0.000 0.400 106 R C 0.337 176.643 176.300 0.011 0.000 0.241 106 R CA 2.249 58.355 56.100 0.010 0.000 1.284 106 R CB -1.983 28.322 30.300 0.008 0.000 1.006 106 R HN 2.622 nan 8.270 nan 0.000 0.559 107 A N 0.000 122.825 122.820 0.009 0.000 2.254 107 A HA 0.000 4.324 4.320 0.006 0.000 0.244 107 A CA 0.000 nan 52.037 nan 0.000 0.836 107 A CB 0.000 19.004 19.000 0.006 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486