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 1t6v_1_N DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPRSVT KETGESLTIN cVLRDASYAL GSTcWYRKKS GEGNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDGGTY RcGLGVAGGY cDYALcSSRY DATA SEQUENCE AEcGDGTAVT VN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.325 176.300 0.041 0.000 0.893 2 R CA 0.000 56.121 56.100 0.034 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 V N 3.608 123.548 119.914 0.042 0.000 2.357 3 V HA 0.324 4.444 4.120 0.000 0.000 0.284 3 V C -0.782 175.303 176.094 -0.013 0.000 1.018 3 V CA -0.673 61.649 62.300 0.038 0.000 0.841 3 V CB 1.630 33.501 31.823 0.081 0.000 0.991 3 V HN 0.607 nan 8.190 nan 0.000 0.437 4 D N 4.320 124.698 120.400 -0.036 0.000 2.359 4 D HA 0.274 4.914 4.640 0.000 0.000 0.230 4 D C -0.092 176.162 176.300 -0.076 0.000 1.118 4 D CA 0.133 54.108 54.000 -0.041 0.000 0.844 4 D CB 1.650 42.432 40.800 -0.030 0.000 1.059 4 D HN 0.607 nan 8.370 nan 0.000 0.493 5 Q N 1.699 121.466 119.800 -0.054 0.000 2.322 5 Q HA 0.520 4.860 4.340 0.000 0.000 0.265 5 Q C -1.034 174.962 176.000 -0.007 0.000 0.985 5 Q CA -0.628 55.145 55.803 -0.050 0.000 0.849 5 Q CB 1.140 29.857 28.738 -0.036 0.000 1.274 5 Q HN 0.486 nan 8.270 nan 0.000 0.449 6 T N 1.342 115.897 114.554 0.001 0.000 2.906 6 T HA 0.686 5.036 4.350 0.000 0.000 0.295 6 T C -2.765 171.950 174.700 0.024 0.000 1.061 6 T CA -1.849 60.259 62.100 0.013 0.000 1.000 6 T CB 1.767 70.635 68.868 0.001 0.000 1.103 6 T HN 0.452 nan 8.240 nan 0.000 0.486 7 P HA 0.361 nan 4.420 nan 0.000 0.278 7 P C 0.331 177.654 177.300 0.038 0.000 1.258 7 P CA -0.746 62.367 63.100 0.022 0.000 0.811 7 P CB 1.675 33.384 31.700 0.015 0.000 1.063 8 R N 0.763 121.284 120.500 0.034 0.000 2.115 8 R HA 0.028 4.368 4.340 0.000 0.000 0.226 8 R C 0.478 176.810 176.300 0.053 0.000 1.100 8 R CA 1.058 57.184 56.100 0.045 0.000 0.980 8 R CB 0.018 30.338 30.300 0.034 0.000 0.875 8 R HN 0.710 nan 8.270 nan 0.000 0.445 9 S N -1.379 114.347 115.700 0.042 0.000 2.556 9 S HA 0.593 5.063 4.470 0.000 0.000 0.271 9 S C -1.102 173.517 174.600 0.032 0.000 1.135 9 S CA -0.821 57.406 58.200 0.044 0.000 0.858 9 S CB 2.402 65.626 63.200 0.039 0.000 1.114 9 S HN -0.041 nan 8.310 nan 0.000 0.468 10 V N 0.965 120.898 119.914 0.032 0.000 3.023 10 V HA 0.689 4.810 4.120 0.000 0.000 0.294 10 V C -1.504 174.602 176.094 0.020 0.000 1.324 10 V CA -0.103 62.208 62.300 0.018 0.000 0.979 10 V CB 2.229 34.055 31.823 0.005 0.000 1.093 10 V HN 1.198 nan 8.190 nan 0.000 0.434 11 T N 6.555 121.116 114.554 0.011 0.000 2.807 11 T HA 0.637 4.987 4.350 0.000 0.000 0.279 11 T C -0.861 173.840 174.700 0.001 0.000 0.993 11 T CA -0.675 61.431 62.100 0.011 0.000 0.970 11 T CB 1.368 70.242 68.868 0.011 0.000 0.950 11 T HN 0.610 nan 8.240 nan 0.000 0.441 12 K N 2.136 122.536 120.400 -0.001 0.000 2.395 12 K HA 0.465 4.785 4.320 0.000 0.000 0.247 12 K C -0.470 176.126 176.600 -0.006 0.000 0.973 12 K CA -0.956 55.326 56.287 -0.009 0.000 0.828 12 K CB 2.169 34.657 32.500 -0.020 0.000 1.272 12 K HN 0.478 nan 8.250 nan 0.000 0.439 13 E N 1.254 121.448 120.200 -0.010 0.000 2.313 13 E HA 0.159 4.509 4.350 0.000 0.000 0.272 13 E C -0.436 176.157 176.600 -0.012 0.000 1.038 13 E CA -0.259 56.135 56.400 -0.009 0.000 0.863 13 E CB 0.775 30.469 29.700 -0.010 0.000 1.060 13 E HN 0.359 nan 8.360 nan 0.000 0.402 14 T N 1.213 115.762 114.554 -0.009 0.000 2.905 14 T HA 0.256 4.606 4.350 0.000 0.000 0.299 14 T C 1.172 175.861 174.700 -0.018 0.000 1.024 14 T CA 1.353 63.446 62.100 -0.011 0.000 1.151 14 T CB 0.173 69.037 68.868 -0.007 0.000 0.987 14 T HN 0.703 nan 8.240 nan 0.000 0.535 15 G N 2.993 111.779 108.800 -0.025 0.000 2.232 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 15 G C 0.061 174.940 174.900 -0.036 0.000 0.996 15 G CA -0.142 44.940 45.100 -0.030 0.000 0.626 15 G HN 0.671 nan 8.290 nan 0.000 0.509 16 E N 0.612 120.791 120.200 -0.035 0.000 2.369 16 E HA 0.578 4.928 4.350 0.000 0.000 0.255 16 E C -0.023 176.544 176.600 -0.056 0.000 1.172 16 E CA 0.175 56.551 56.400 -0.041 0.000 0.932 16 E CB 0.817 30.496 29.700 -0.035 0.000 1.040 16 E HN 0.232 nan 8.360 nan 0.000 0.454 17 S N 0.350 116.013 115.700 -0.062 0.000 2.621 17 S HA 0.524 4.994 4.470 0.000 0.000 0.302 17 S C -1.054 173.495 174.600 -0.085 0.000 1.093 17 S CA -0.741 57.410 58.200 -0.082 0.000 1.017 17 S CB 1.161 64.311 63.200 -0.083 0.000 1.077 17 S HN 0.321 nan 8.310 nan 0.000 0.517 18 L N 1.682 122.839 121.223 -0.111 0.000 2.385 18 L HA 0.676 5.016 4.340 0.000 0.000 0.273 18 L C -0.875 175.915 176.870 -0.133 0.000 0.990 18 L CA 0.158 54.926 54.840 -0.120 0.000 0.821 18 L CB 1.883 43.847 42.059 -0.159 0.000 1.279 18 L HN 0.615 nan 8.230 nan 0.000 0.412 19 T N 6.213 120.704 114.554 -0.104 0.000 2.792 19 T HA 0.634 4.984 4.350 0.000 0.000 0.280 19 T C -0.284 174.369 174.700 -0.077 0.000 0.990 19 T CA -0.108 61.929 62.100 -0.105 0.000 0.960 19 T CB 0.816 69.639 68.868 -0.075 0.000 0.939 19 T HN 0.443 nan 8.240 nan 0.000 0.439 20 I N 3.768 124.291 120.570 -0.078 0.000 2.377 20 I HA 0.397 4.567 4.170 0.000 0.000 0.293 20 I C -0.129 176.037 176.117 0.082 0.000 0.987 20 I CA -0.933 60.383 61.300 0.026 0.000 1.185 20 I CB 1.367 39.445 38.000 0.129 0.000 1.341 20 I HN 0.433 nan 8.210 nan 0.000 0.455 21 N N 4.922 123.659 118.700 0.061 0.000 2.362 21 N HA 0.493 5.234 4.740 0.000 0.000 0.298 21 N C -1.391 174.089 175.510 -0.050 0.000 1.048 21 N CA -0.332 52.734 53.050 0.027 0.000 0.858 21 N CB 2.157 40.642 38.487 -0.004 0.000 1.218 21 N HN 0.474 nan 8.380 nan 0.000 0.488 22 c N 1.365 119.837 118.600 -0.214 0.000 2.563 22 c HA 0.677 5.247 4.570 0.000 0.000 0.314 22 c C -0.176 173.637 174.090 -0.462 0.000 1.199 22 c CA -0.594 55.419 56.329 -0.527 0.000 1.564 22 c CB 1.444 43.232 42.510 -1.204 0.000 2.173 22 c HN 0.401 nan 8.230 nan 0.000 0.485 23 V N 3.723 123.492 119.914 -0.241 0.000 2.638 23 V HA 0.438 4.558 4.120 0.000 0.000 0.306 23 V C -0.603 175.511 176.094 0.034 0.000 1.052 23 V CA -0.513 61.758 62.300 -0.047 0.000 0.885 23 V CB 1.714 33.524 31.823 -0.021 0.000 0.999 23 V HN 0.690 nan 8.190 nan 0.000 0.424 24 L N 6.255 127.567 121.223 0.148 0.000 2.278 24 L HA 0.583 4.923 4.340 0.000 0.000 0.287 24 L C 0.137 177.014 176.870 0.013 0.000 1.072 24 L CA 0.616 55.524 54.840 0.113 0.000 0.819 24 L CB 0.140 42.281 42.059 0.137 0.000 1.176 24 L HN 0.636 nan 8.230 nan 0.000 0.435 25 R N 2.881 123.378 120.500 -0.005 0.000 2.902 25 R HA 0.336 4.676 4.340 0.000 0.000 0.258 25 R C -0.304 175.969 176.300 -0.045 0.000 1.071 25 R CA -0.843 55.240 56.100 -0.028 0.000 1.024 25 R CB 1.010 31.302 30.300 -0.013 0.000 1.184 25 R HN 0.678 nan 8.270 nan 0.000 0.492 26 D N -0.249 120.122 120.400 -0.048 0.000 2.772 26 D HA -0.186 4.454 4.640 0.000 0.000 0.233 26 D C -1.584 174.672 176.300 -0.074 0.000 1.143 26 D CA 1.241 55.216 54.000 -0.043 0.000 0.700 26 D CB -0.555 40.236 40.800 -0.016 0.000 1.076 26 D HN 0.660 nan 8.370 nan 0.000 0.430 27 A N -0.734 121.985 122.820 -0.168 0.000 2.371 27 A HA 0.675 4.995 4.320 0.000 0.000 0.311 27 A C 0.916 178.315 177.584 -0.309 0.000 1.068 27 A CA -0.088 51.747 52.037 -0.337 0.000 0.744 27 A CB 1.823 20.345 19.000 -0.796 0.000 1.239 27 A HN 0.085 nan 8.150 nan 0.000 0.435 28 S N 0.293 115.887 115.700 -0.177 0.000 2.556 28 S HA 0.176 4.646 4.470 0.000 0.000 0.216 28 S C -0.000 174.590 174.600 -0.016 0.000 0.970 28 S CA 0.189 58.350 58.200 -0.064 0.000 0.912 28 S CB -0.597 62.614 63.200 0.018 0.000 0.790 28 S HN 0.717 nan 8.310 nan 0.000 0.504 29 Y N 0.318 120.622 120.300 0.007 0.000 2.496 29 Y HA 0.858 5.408 4.550 0.000 0.000 0.331 29 Y C 0.014 175.918 175.900 0.005 0.000 1.140 29 Y CA -2.219 55.884 58.100 0.005 0.000 1.166 29 Y CB 0.258 38.720 38.460 0.004 0.000 1.249 29 Y HN -0.037 nan 8.280 nan 0.000 0.479 30 A N 2.763 125.677 122.820 0.156 0.000 2.407 30 A HA 0.371 4.691 4.320 0.000 0.000 0.248 30 A C -0.504 177.163 177.584 0.138 0.000 1.082 30 A CA -0.626 51.460 52.037 0.082 0.000 0.785 30 A CB 0.134 19.176 19.000 0.069 0.000 1.020 30 A HN 0.854 nan 8.150 nan 0.000 0.489 31 L N 2.872 124.127 121.223 0.053 0.000 2.534 31 L HA 0.432 4.772 4.340 0.000 0.000 0.271 31 L C 0.939 177.822 176.870 0.021 0.000 1.178 31 L CA 1.164 56.028 54.840 0.039 0.000 0.907 31 L CB 0.022 42.077 42.059 -0.007 0.000 1.164 31 L HN 0.799 nan 8.230 nan 0.000 0.482 32 G N 3.049 111.857 108.800 0.013 0.000 2.829 32 G HA2 0.355 4.315 3.960 0.000 0.000 0.173 32 G HA3 0.355 4.315 3.960 0.000 0.000 0.173 32 G C -0.281 174.567 174.900 -0.087 0.000 1.476 32 G CA 0.097 45.184 45.100 -0.022 0.000 1.072 32 G HN 0.860 nan 8.290 nan 0.000 0.577 33 S N -0.890 114.764 115.700 -0.076 0.000 2.579 33 S HA 0.491 4.961 4.470 0.000 0.000 0.275 33 S C 0.101 174.589 174.600 -0.186 0.000 1.345 33 S CA 0.433 58.578 58.200 -0.093 0.000 1.031 33 S CB 0.959 64.133 63.200 -0.043 0.000 0.892 33 S HN 1.145 nan 8.310 nan 0.000 0.529 34 T N -1.175 113.266 114.554 -0.188 0.000 2.906 34 T HA 0.705 5.055 4.350 0.000 0.000 0.295 34 T C -0.632 173.968 174.700 -0.168 0.000 1.061 34 T CA -0.858 61.061 62.100 -0.302 0.000 1.000 34 T CB 0.693 69.301 68.868 -0.433 0.000 1.103 34 T HN 0.814 nan 8.240 nan 0.000 0.486 35 c N 1.313 119.733 118.600 -0.300 0.000 2.797 35 c HA 0.806 5.376 4.570 0.000 0.000 0.306 35 c C -1.373 172.281 174.090 -0.727 0.000 1.207 35 c CA -0.913 55.182 56.329 -0.391 0.000 1.507 35 c CB 0.761 43.035 42.510 -0.394 0.000 2.028 35 c HN 1.002 nan 8.230 nan 0.000 0.475 36 W N 1.190 122.163 121.300 -0.544 0.000 2.883 36 W HA 0.665 5.325 4.660 0.000 0.000 0.335 36 W C -0.942 175.199 176.519 -0.629 0.000 1.083 36 W CA -0.367 56.732 57.345 -0.410 0.000 1.233 36 W CB 0.898 30.262 29.460 -0.159 0.000 1.412 36 W HN 0.579 nan 8.180 nan 0.000 0.490 37 Y N 1.468 121.922 120.300 0.257 0.000 2.499 37 Y HA 0.663 5.213 4.550 0.000 0.000 0.347 37 Y C 0.010 175.936 175.900 0.044 0.000 0.987 37 Y CA -1.556 56.625 58.100 0.134 0.000 1.044 37 Y CB 2.339 40.920 38.460 0.201 0.000 1.245 37 Y HN 0.284 nan 8.280 nan 0.000 0.461 38 R N 2.332 122.853 120.500 0.035 0.000 2.628 38 R HA 0.493 4.833 4.340 0.000 0.000 0.288 38 R C -1.751 174.401 176.300 -0.246 0.000 0.980 38 R CA -0.947 54.980 56.100 -0.289 0.000 0.891 38 R CB 1.722 31.788 30.300 -0.390 0.000 1.188 38 R HN 0.802 nan 8.270 nan 0.000 0.450 39 K N 3.930 124.149 120.400 -0.302 0.000 2.425 39 K HA 0.275 4.595 4.320 0.000 0.000 0.259 39 K C -0.843 175.637 176.600 -0.200 0.000 0.978 39 K CA -0.589 55.562 56.287 -0.227 0.000 0.883 39 K CB 1.128 33.494 32.500 -0.223 0.000 1.110 39 K HN 0.467 nan 8.250 nan 0.000 0.436 40 K N 1.742 122.055 120.400 -0.145 0.000 2.436 40 K HA 0.073 4.393 4.320 0.000 0.000 0.275 40 K C -0.140 176.425 176.600 -0.057 0.000 0.999 40 K CA 0.024 56.258 56.287 -0.089 0.000 0.980 40 K CB 0.742 33.214 32.500 -0.048 0.000 0.919 40 K HN 0.547 nan 8.250 nan 0.000 0.484 41 S N 1.092 116.776 115.700 -0.027 0.000 2.558 41 S HA 0.070 4.540 4.470 0.000 0.000 0.293 41 S C 1.273 175.865 174.600 -0.013 0.000 1.292 41 S CA 0.782 58.975 58.200 -0.012 0.000 1.063 41 S CB 0.467 63.673 63.200 0.009 0.000 0.831 41 S HN 0.916 nan 8.310 nan 0.000 0.499 42 G N 2.251 111.043 108.800 -0.014 0.000 2.166 42 G HA2 -0.284 3.677 3.960 0.000 0.000 0.260 42 G HA3 -0.284 3.677 3.960 0.000 0.000 0.260 42 G C 0.489 175.377 174.900 -0.020 0.000 0.986 42 G CA 0.742 45.834 45.100 -0.013 0.000 0.683 42 G HN 0.725 nan 8.290 nan 0.000 0.527 43 E N -1.625 118.556 120.200 -0.032 0.000 2.256 43 E HA 0.345 4.695 4.350 0.000 0.000 0.198 43 E C 2.221 178.792 176.600 -0.048 0.000 0.908 43 E CA 0.631 57.008 56.400 -0.038 0.000 0.915 43 E CB 0.073 29.748 29.700 -0.043 0.000 0.890 43 E HN 1.153 nan 8.360 nan 0.000 0.484 44 G N 2.325 111.087 108.800 -0.062 0.000 2.377 44 G HA2 -0.315 3.645 3.960 0.000 0.000 0.250 44 G HA3 -0.315 3.645 3.960 0.000 0.000 0.250 44 G C 0.204 175.051 174.900 -0.089 0.000 1.039 44 G CA 0.645 45.704 45.100 -0.069 0.000 0.625 44 G HN 0.371 nan 8.290 nan 0.000 0.526 45 N N 1.286 119.935 118.700 -0.086 0.000 2.422 45 N HA 0.426 5.166 4.740 0.000 0.000 0.264 45 N C -0.299 175.119 175.510 -0.153 0.000 1.063 45 N CA -0.052 52.936 53.050 -0.102 0.000 0.959 45 N CB 1.891 40.339 38.487 -0.064 0.000 1.087 45 N HN 0.595 nan 8.380 nan 0.000 0.483 46 E N 1.244 121.299 120.200 -0.242 0.000 2.343 46 E HA 0.192 4.542 4.350 0.000 0.000 0.269 46 E C -0.865 175.640 176.600 -0.158 0.000 1.047 46 E CA -0.266 55.938 56.400 -0.328 0.000 0.874 46 E CB 0.832 30.044 29.700 -0.814 0.000 1.033 46 E HN 0.566 nan 8.360 nan 0.000 0.409 47 E N 1.249 121.414 120.200 -0.058 0.000 2.383 47 E HA 0.302 4.652 4.350 0.000 0.000 0.275 47 E C -1.245 175.443 176.600 0.147 0.000 0.918 47 E CA -0.842 55.576 56.400 0.031 0.000 0.764 47 E CB 2.038 31.735 29.700 -0.004 0.000 1.252 47 E HN 0.332 nan 8.360 nan 0.000 0.449 48 S N 1.211 117.007 115.700 0.159 0.000 2.576 48 S HA 0.277 4.747 4.470 0.000 0.000 0.276 48 S C 0.199 174.784 174.600 -0.024 0.000 1.339 48 S CA -0.350 57.910 58.200 0.099 0.000 1.039 48 S CB 0.259 63.480 63.200 0.035 0.000 0.902 48 S HN 0.275 nan 8.310 nan 0.000 0.516 49 I N 2.199 122.706 120.570 -0.104 0.000 2.365 49 I HA 0.169 4.339 4.170 0.000 0.000 0.291 49 I C 0.605 176.613 176.117 -0.182 0.000 1.004 49 I CA -0.250 60.914 61.300 -0.226 0.000 1.311 49 I CB 1.432 39.213 38.000 -0.365 0.000 1.401 49 I HN 0.478 nan 8.210 nan 0.000 0.491 50 S N 6.736 122.345 115.700 -0.151 0.000 2.481 50 S HA 0.198 4.668 4.470 0.000 0.000 0.276 50 S C 0.027 174.595 174.600 -0.054 0.000 1.247 50 S CA -0.604 57.559 58.200 -0.062 0.000 1.053 50 S CB 0.051 63.252 63.200 0.002 0.000 0.925 50 S HN 0.436 nan 8.310 nan 0.000 0.491 51 K N 3.291 123.678 120.400 -0.022 0.000 2.295 51 K HA 0.589 4.909 4.320 0.000 0.000 0.270 51 K C 0.580 177.214 176.600 0.057 0.000 1.011 51 K CA 0.323 56.616 56.287 0.011 0.000 0.953 51 K CB 0.648 33.159 32.500 0.019 0.000 0.956 51 K HN 0.951 nan 8.250 nan 0.000 0.477 52 G N 0.109 108.961 108.800 0.086 0.000 2.428 52 G HA2 0.317 4.277 3.960 0.000 0.000 0.681 52 G HA3 0.317 4.277 3.960 0.000 0.000 0.681 52 G C 0.188 175.134 174.900 0.077 0.000 1.340 52 G CA -0.233 44.908 45.100 0.067 0.000 0.915 52 G HN 0.961 nan 8.290 nan 0.000 0.645 53 G N 0.997 109.813 108.800 0.026 0.000 2.557 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.292 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.292 53 G C 1.571 176.437 174.900 -0.056 0.000 1.162 53 G CA 2.088 47.184 45.100 -0.006 0.000 0.964 53 G HN 2.305 nan 8.290 nan 0.000 0.541 54 R N 0.440 120.863 120.500 -0.129 0.000 2.280 54 R HA 0.165 4.505 4.340 0.000 0.000 0.207 54 R C 0.357 176.448 176.300 -0.347 0.000 1.043 54 R CA 1.114 57.053 56.100 -0.269 0.000 1.006 54 R CB -0.149 29.913 30.300 -0.398 0.000 0.885 54 R HN 0.511 nan 8.270 nan 0.000 0.467 55 Y N 0.889 121.144 120.300 -0.076 0.000 2.369 55 Y HA 0.403 4.953 4.550 0.000 0.000 0.337 55 Y C -0.561 175.259 175.900 -0.133 0.000 0.961 55 Y CA -1.080 56.946 58.100 -0.123 0.000 1.186 55 Y CB 2.115 40.508 38.460 -0.111 0.000 1.139 55 Y HN -0.260 nan 8.280 nan 0.000 0.494 56 V N 3.922 123.816 119.914 -0.033 0.000 2.378 56 V HA 0.258 4.378 4.120 0.000 0.000 0.288 56 V C -0.303 175.723 176.094 -0.112 0.000 1.016 56 V CA -0.995 61.270 62.300 -0.058 0.000 0.840 56 V CB 1.568 33.357 31.823 -0.056 0.000 0.994 56 V HN 0.715 nan 8.190 nan 0.000 0.431 57 E N 2.847 123.001 120.200 -0.075 0.000 2.204 57 E HA 0.562 4.912 4.350 0.000 0.000 0.276 57 E C -0.947 175.669 176.600 0.028 0.000 0.974 57 E CA -0.414 55.956 56.400 -0.050 0.000 0.815 57 E CB 1.487 31.207 29.700 0.034 0.000 1.119 57 E HN 0.673 nan 8.360 nan 0.000 0.393 58 T N 2.935 117.530 114.554 0.069 0.000 2.812 58 T HA 0.397 4.747 4.350 0.000 0.000 0.282 58 T C -0.904 173.890 174.700 0.156 0.000 0.990 58 T CA -0.578 61.573 62.100 0.084 0.000 0.960 58 T CB 1.289 70.189 68.868 0.053 0.000 0.948 58 T HN 0.210 nan 8.240 nan 0.000 0.438 59 V N 4.092 124.087 119.914 0.135 0.000 2.540 59 V HA 0.542 4.662 4.120 0.000 0.000 0.302 59 V C -0.209 175.949 176.094 0.107 0.000 1.035 59 V CA -0.976 61.417 62.300 0.155 0.000 0.873 59 V CB 1.864 33.759 31.823 0.121 0.000 0.992 59 V HN 0.819 nan 8.190 nan 0.000 0.428 60 N N 2.246 121.015 118.700 0.115 0.000 2.483 60 N HA 0.167 4.907 4.740 0.000 0.000 0.267 60 N C 1.045 176.599 175.510 0.074 0.000 0.998 60 N CA 0.240 53.338 53.050 0.079 0.000 0.918 60 N CB 2.255 40.783 38.487 0.069 0.000 1.215 60 N HN 0.715 nan 8.380 nan 0.000 0.500 61 S N 2.174 117.905 115.700 0.052 0.000 2.383 61 S HA -0.058 4.412 4.470 0.000 0.000 0.227 61 S C 1.907 176.527 174.600 0.033 0.000 1.026 61 S CA 1.215 59.439 58.200 0.040 0.000 0.981 61 S CB -0.478 62.739 63.200 0.029 0.000 0.818 61 S HN 0.564 nan 8.310 nan 0.000 0.472 62 G N 1.909 110.727 108.800 0.029 0.000 2.418 62 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 62 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 62 G C 1.687 176.599 174.900 0.021 0.000 1.158 62 G CA 1.237 46.350 45.100 0.021 0.000 0.771 62 G HN 0.825 nan 8.290 nan 0.000 0.545 63 S N -0.619 115.101 115.700 0.032 0.000 2.575 63 S HA 0.195 4.665 4.470 0.000 0.000 0.215 63 S C 0.914 175.542 174.600 0.048 0.000 0.966 63 S CA 0.595 58.815 58.200 0.033 0.000 0.911 63 S CB 0.015 63.236 63.200 0.036 0.000 0.780 63 S HN 0.455 nan 8.310 nan 0.000 0.514 64 K N 0.870 121.309 120.400 0.064 0.000 3.150 64 K HA -0.112 4.208 4.320 0.000 0.000 0.267 64 K C -0.909 175.811 176.600 0.201 0.000 1.028 64 K CA 0.566 56.911 56.287 0.097 0.000 0.753 64 K CB -2.309 30.215 32.500 0.041 0.000 1.288 64 K HN 0.424 nan 8.250 nan 0.000 0.473 65 S N 0.562 116.386 115.700 0.207 0.000 2.472 65 S HA 0.780 5.250 4.470 0.000 0.000 0.303 65 S C -0.404 174.425 174.600 0.381 0.000 1.099 65 S CA -0.884 57.453 58.200 0.228 0.000 1.077 65 S CB 0.782 64.049 63.200 0.113 0.000 1.031 65 S HN 0.341 nan 8.310 nan 0.000 0.487 66 F N -0.445 119.578 119.950 0.122 0.000 2.557 66 F HA 0.827 5.354 4.527 0.000 0.000 0.316 66 F C -0.387 175.628 175.800 0.358 0.000 1.141 66 F CA -0.750 57.379 58.000 0.216 0.000 0.922 66 F CB 1.269 40.403 39.000 0.222 0.000 1.194 66 F HN 0.345 nan 8.300 nan 0.000 0.443 67 S N 3.287 119.208 115.700 0.368 0.000 2.568 67 S HA 0.761 5.231 4.470 0.000 0.000 0.293 67 S C -1.631 172.914 174.600 -0.091 0.000 1.089 67 S CA -0.713 57.599 58.200 0.187 0.000 0.945 67 S CB 2.210 65.446 63.200 0.059 0.000 1.077 67 S HN 0.720 nan 8.310 nan 0.000 0.485 68 L N 2.423 123.353 121.223 -0.489 0.000 2.356 68 L HA 0.578 4.918 4.340 0.000 0.000 0.277 68 L C -0.370 176.260 176.870 -0.400 0.000 0.996 68 L CA -0.353 54.022 54.840 -0.775 0.000 0.822 68 L CB 1.365 42.422 42.059 -1.671 0.000 1.256 68 L HN 0.650 nan 8.230 nan 0.000 0.413 69 R N 5.329 125.675 120.500 -0.257 0.000 2.346 69 R HA 0.622 4.962 4.340 0.000 0.000 0.311 69 R C -1.273 174.934 176.300 -0.155 0.000 0.983 69 R CA -0.530 55.465 56.100 -0.175 0.000 0.880 69 R CB 0.808 31.034 30.300 -0.123 0.000 1.100 69 R HN 0.707 nan 8.270 nan 0.000 0.453 70 I N 4.484 124.956 120.570 -0.162 0.000 2.354 70 I HA 0.227 4.397 4.170 0.000 0.000 0.286 70 I C -0.277 175.723 176.117 -0.195 0.000 1.007 70 I CA -0.859 60.327 61.300 -0.190 0.000 1.167 70 I CB 1.490 39.396 38.000 -0.157 0.000 1.320 70 I HN 0.488 nan 8.210 nan 0.000 0.458 71 N N 5.911 124.476 118.700 -0.226 0.000 2.518 71 N HA 0.120 4.860 4.740 0.000 0.000 0.283 71 N C -0.466 174.951 175.510 -0.155 0.000 1.119 71 N CA -0.009 52.941 53.050 -0.167 0.000 0.983 71 N CB 0.967 39.364 38.487 -0.151 0.000 1.139 71 N HN 0.544 nan 8.380 nan 0.000 0.465 72 D N 0.820 121.156 120.400 -0.107 0.000 2.848 72 D HA -0.171 4.469 4.640 0.000 0.000 0.245 72 D C -0.263 175.992 176.300 -0.074 0.000 1.122 72 D CA 0.511 54.461 54.000 -0.083 0.000 0.769 72 D CB -1.024 39.727 40.800 -0.082 0.000 1.025 72 D HN 0.411 nan 8.370 nan 0.000 0.423 73 L N 0.462 121.647 121.223 -0.063 0.000 2.439 73 L HA 0.299 4.639 4.340 0.000 0.000 0.269 73 L C 1.644 178.501 176.870 -0.021 0.000 1.179 73 L CA 0.566 55.381 54.840 -0.042 0.000 0.828 73 L CB 0.858 42.895 42.059 -0.037 0.000 1.106 73 L HN 0.301 nan 8.230 nan 0.000 0.467 74 T N -2.178 112.375 114.554 -0.003 0.000 2.804 74 T HA 0.317 4.667 4.350 0.000 0.000 0.290 74 T C 0.984 175.697 174.700 0.022 0.000 1.099 74 T CA -0.229 61.874 62.100 0.006 0.000 1.011 74 T CB 1.227 70.097 68.868 0.003 0.000 1.291 74 T HN 0.309 nan 8.240 nan 0.000 0.523 75 V N -0.779 119.148 119.914 0.021 0.000 2.688 75 V HA -0.049 4.071 4.120 0.000 0.000 0.256 75 V C 2.046 178.164 176.094 0.040 0.000 1.084 75 V CA 1.571 63.888 62.300 0.029 0.000 1.103 75 V CB -1.200 30.635 31.823 0.020 0.000 0.688 75 V HN 0.798 nan 8.190 nan 0.000 0.480 76 E N 0.641 120.865 120.200 0.039 0.000 2.418 76 E HA -0.102 4.248 4.350 0.000 0.000 0.197 76 E C 1.464 178.109 176.600 0.076 0.000 1.026 76 E CA 1.037 57.465 56.400 0.046 0.000 0.862 76 E CB -0.263 29.460 29.700 0.038 0.000 0.799 76 E HN 0.737 nan 8.360 nan 0.000 0.518 77 D N 0.355 120.814 120.400 0.099 0.000 2.339 77 D HA 0.035 4.675 4.640 0.000 0.000 0.217 77 D C 0.910 177.347 176.300 0.229 0.000 1.050 77 D CA 0.149 54.259 54.000 0.183 0.000 0.856 77 D CB 0.193 41.089 40.800 0.159 0.000 0.922 77 D HN 0.010 nan 8.370 nan 0.000 0.518 78 G N 0.066 108.948 108.800 0.138 0.000 2.432 78 G HA2 0.423 4.383 3.960 0.000 0.000 0.239 78 G HA3 0.423 4.383 3.960 0.000 0.000 0.239 78 G C 0.537 175.504 174.900 0.111 0.000 1.291 78 G CA 0.509 45.688 45.100 0.133 0.000 0.863 78 G HN 0.309 nan 8.290 nan 0.000 0.560 79 G N -0.193 108.681 108.800 0.124 0.000 2.339 79 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 79 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 79 G C -0.752 174.177 174.900 0.048 0.000 1.323 79 G CA -0.233 44.877 45.100 0.016 0.000 0.927 79 G HN 0.876 nan 8.290 nan 0.000 0.486 80 T N 0.404 114.902 114.554 -0.094 0.000 2.856 80 T HA 0.698 5.048 4.350 0.000 0.000 0.283 80 T C -1.482 173.138 174.700 -0.133 0.000 1.008 80 T CA -0.056 62.054 62.100 0.016 0.000 0.997 80 T CB 1.257 70.135 68.868 0.016 0.000 0.992 80 T HN 0.428 nan 8.240 nan 0.000 0.454 81 Y N 1.282 121.659 120.300 0.129 0.000 2.446 81 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 81 Y C 0.384 176.421 175.900 0.228 0.000 0.984 81 Y CA -1.149 57.067 58.100 0.192 0.000 1.058 81 Y CB 1.778 40.363 38.460 0.207 0.000 1.220 81 Y HN 0.405 nan 8.280 nan 0.000 0.455 82 R N 2.037 122.786 120.500 0.415 0.000 2.621 82 R HA 0.760 5.100 4.340 0.000 0.000 0.284 82 R C -1.320 175.100 176.300 0.200 0.000 0.998 82 R CA -0.592 55.700 56.100 0.320 0.000 0.895 82 R CB 1.133 31.658 30.300 0.374 0.000 1.195 82 R HN 0.970 nan 8.270 nan 0.000 0.450 83 c N 1.138 119.659 118.600 -0.132 0.000 2.358 83 c HA 1.055 5.625 4.570 0.000 0.000 0.354 83 c C 0.431 174.426 174.090 -0.157 0.000 1.183 83 c CA -0.283 55.668 56.329 -0.630 0.000 2.150 83 c CB 0.753 42.527 42.510 -1.228 0.000 2.361 83 c HN 0.929 nan 8.230 nan 0.000 0.535 84 G N 0.547 109.283 108.800 -0.107 0.000 2.559 84 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 84 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 84 G C -1.598 173.279 174.900 -0.039 0.000 1.424 84 G CA -1.095 44.044 45.100 0.064 0.000 0.786 84 G HN 0.972 nan 8.290 nan 0.000 0.485 85 L N 0.978 122.190 121.223 -0.019 0.000 2.349 85 L HA 0.548 4.888 4.340 0.000 0.000 0.275 85 L C 1.329 178.180 176.870 -0.032 0.000 1.115 85 L CA -0.473 54.315 54.840 -0.087 0.000 0.820 85 L CB 0.750 42.796 42.059 -0.022 0.000 1.135 85 L HN 0.684 nan 8.230 nan 0.000 0.445 86 G N 1.794 110.557 108.800 -0.062 0.000 2.547 86 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 86 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 86 G C -0.436 174.480 174.900 0.027 0.000 1.211 86 G CA -0.331 44.767 45.100 -0.005 0.000 0.950 86 G HN 0.584 nan 8.290 nan 0.000 0.504 87 V N -4.034 115.928 119.914 0.080 0.000 3.102 87 V HA 0.783 4.903 4.120 0.000 0.000 0.312 87 V C 0.872 177.006 176.094 0.066 0.000 1.135 87 V CA -0.047 62.292 62.300 0.064 0.000 1.022 87 V CB 1.016 32.880 31.823 0.069 0.000 1.056 87 V HN 2.675 nan 8.190 nan 0.000 0.436 88 A N 0.801 123.627 122.820 0.010 0.000 2.847 88 A HA 0.209 4.529 4.320 0.000 0.000 0.263 88 A C 1.920 179.513 177.584 0.015 0.000 1.391 88 A CA 1.444 53.474 52.037 -0.010 0.000 0.866 88 A CB -1.861 17.112 19.000 -0.045 0.000 1.057 88 A HN 3.325 nan 8.150 nan 0.000 0.673 89 G N -2.693 106.119 108.800 0.020 0.000 2.370 89 G HA2 0.462 4.422 3.960 0.000 0.000 0.268 89 G HA3 0.462 4.422 3.960 0.000 0.000 0.268 89 G C 0.960 175.884 174.900 0.040 0.000 1.122 89 G CA 0.811 45.924 45.100 0.021 0.000 0.963 89 G HN 2.954 nan 8.290 nan 0.000 0.500 90 G N -1.732 107.096 108.800 0.046 0.000 2.148 90 G HA2 -0.019 3.941 3.960 0.000 0.000 0.203 90 G HA3 -0.019 3.941 3.960 0.000 0.000 0.203 90 G C 0.265 175.205 174.900 0.066 0.000 0.993 90 G CA 0.350 45.474 45.100 0.039 0.000 0.661 90 G HN 2.009 nan 8.290 nan 0.000 0.518 91 Y N 1.194 121.491 120.300 -0.005 0.000 2.335 91 Y HA 0.542 5.092 4.550 0.000 0.000 0.331 91 Y C 0.481 176.402 175.900 0.035 0.000 1.094 91 Y CA -0.431 57.675 58.100 0.011 0.000 1.253 91 Y CB 0.722 39.180 38.460 -0.003 0.000 1.203 91 Y HN 0.288 nan 8.280 nan 0.000 0.508 92 c N 6.103 124.306 118.600 -0.661 0.000 2.498 92 c HA 0.556 5.126 4.570 0.000 0.000 0.316 92 c C -1.066 172.785 174.090 -0.398 0.000 1.209 92 c CA -0.861 55.279 56.329 -0.316 0.000 1.518 92 c CB 1.240 43.656 42.510 -0.158 0.000 2.147 92 c HN 0.855 nan 8.230 nan 0.000 0.483 93 D N -0.037 120.373 120.400 0.015 0.000 2.871 93 D HA 0.080 4.720 4.640 0.000 0.000 0.209 93 D C -0.255 175.968 176.300 -0.127 0.000 1.292 93 D CA -0.432 53.577 54.000 0.015 0.000 0.869 93 D CB 0.872 41.695 40.800 0.039 0.000 1.663 93 D HN 0.591 nan 8.370 nan 0.000 0.557 94 Y N 3.448 123.450 120.300 -0.498 0.000 2.241 94 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 94 Y C 2.005 177.664 175.900 -0.402 0.000 1.166 94 Y CA 2.500 60.084 58.100 -0.859 0.000 1.203 94 Y CB 0.008 38.127 38.460 -0.569 0.000 0.977 94 Y HN 0.532 nan 8.280 nan 0.000 0.529 95 A N -0.274 122.446 122.820 -0.167 0.000 2.121 95 A HA -0.100 4.220 4.320 0.000 0.000 0.218 95 A C 2.178 179.672 177.584 -0.150 0.000 1.154 95 A CA 1.202 53.160 52.037 -0.132 0.000 0.679 95 A CB -1.032 17.968 19.000 -0.001 0.000 0.795 95 A HN 0.564 nan 8.150 nan 0.000 0.458 96 L N -0.962 120.178 121.223 -0.137 0.000 2.187 96 L HA -0.255 4.085 4.340 0.000 0.000 0.213 96 L C 2.289 179.077 176.870 -0.135 0.000 1.100 96 L CA 0.914 55.719 54.840 -0.059 0.000 0.765 96 L CB -0.659 41.411 42.059 0.018 0.000 0.904 96 L HN 0.489 nan 8.230 nan 0.000 0.437 97 c N -1.263 117.141 118.600 -0.326 0.000 2.448 97 c HA -0.061 4.509 4.570 0.000 0.000 0.280 97 c C 2.542 176.506 174.090 -0.211 0.000 1.398 97 c CA 0.682 56.821 56.329 -0.317 0.000 1.774 97 c CB -0.656 41.511 42.510 -0.572 0.000 1.888 97 c HN 0.432 nan 8.230 nan 0.000 0.519 98 S N 0.351 115.937 115.700 -0.191 0.000 2.557 98 S HA 0.075 4.545 4.470 0.000 0.000 0.223 98 S C 0.785 175.344 174.600 -0.069 0.000 0.969 98 S CA -0.020 58.113 58.200 -0.111 0.000 0.927 98 S CB -0.012 63.132 63.200 -0.093 0.000 0.806 98 S HN 0.763 nan 8.310 nan 0.000 0.489 99 S N 1.819 117.487 115.700 -0.052 0.000 2.730 99 S HA 0.361 4.831 4.470 0.000 0.000 0.284 99 S C 0.884 175.430 174.600 -0.089 0.000 1.153 99 S CA -0.911 57.280 58.200 -0.015 0.000 0.995 99 S CB 0.913 64.178 63.200 0.110 0.000 1.058 99 S HN 0.450 nan 8.310 nan 0.000 0.552 100 R N -0.529 119.829 120.500 -0.237 0.000 2.313 100 R HA 0.147 4.487 4.340 0.000 0.000 0.199 100 R C 0.201 176.225 176.300 -0.461 0.000 0.958 100 R CA 0.562 56.427 56.100 -0.393 0.000 1.047 100 R CB -0.585 29.389 30.300 -0.543 0.000 0.955 100 R HN 0.757 nan 8.270 nan 0.000 0.481 101 Y N 0.239 120.514 120.300 -0.042 0.000 2.458 101 Y HA 0.473 5.023 4.550 0.000 0.000 0.256 101 Y C 0.845 176.715 175.900 -0.050 0.000 1.159 101 Y CA -0.109 57.962 58.100 -0.049 0.000 1.261 101 Y CB 0.994 39.434 38.460 -0.034 0.000 1.119 101 Y HN 0.261 nan 8.280 nan 0.000 0.524 102 A N -0.221 122.633 122.820 0.057 0.000 2.581 102 A HA 0.690 5.010 4.320 0.000 0.000 0.290 102 A C -1.272 176.320 177.584 0.013 0.000 1.119 102 A CA -0.884 51.175 52.037 0.036 0.000 0.670 102 A CB 1.498 20.529 19.000 0.052 0.000 1.280 102 A HN 0.099 nan 8.150 nan 0.000 0.425 103 E N -0.728 119.492 120.200 0.033 0.000 2.312 103 E HA 0.620 4.970 4.350 0.000 0.000 0.267 103 E C -1.476 175.146 176.600 0.036 0.000 0.894 103 E CA -0.596 55.823 56.400 0.032 0.000 0.773 103 E CB 2.249 31.992 29.700 0.073 0.000 1.241 103 E HN 0.689 nan 8.360 nan 0.000 0.432 104 c N 0.948 119.555 118.600 0.012 0.000 2.889 104 c HA 0.677 5.247 4.570 0.000 0.000 0.307 104 c C 0.746 174.843 174.090 0.011 0.000 1.251 104 c CA -0.759 55.580 56.329 0.017 0.000 1.593 104 c CB 1.406 43.900 42.510 -0.026 0.000 2.104 104 c HN 0.918 nan 8.230 nan 0.000 0.476 105 G N 0.524 109.325 108.800 0.001 0.000 2.634 105 G HA2 0.278 4.238 3.960 0.000 0.000 0.255 105 G HA3 0.278 4.238 3.960 0.000 0.000 0.255 105 G C 0.221 175.132 174.900 0.019 0.000 1.205 105 G CA -0.042 45.051 45.100 -0.012 0.000 0.884 105 G HN 0.818 nan 8.290 nan 0.000 0.549 106 D N -0.178 120.235 120.400 0.022 0.000 2.363 106 D HA 0.242 4.882 4.640 0.000 0.000 0.226 106 D C 1.446 177.785 176.300 0.065 0.000 1.020 106 D CA 1.405 55.427 54.000 0.037 0.000 0.892 106 D CB 0.102 40.918 40.800 0.027 0.000 0.900 106 D HN 0.922 nan 8.370 nan 0.000 0.531 107 G N -0.370 108.482 108.800 0.086 0.000 2.650 107 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 107 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 107 G C -0.609 174.368 174.900 0.129 0.000 1.205 107 G CA -0.844 44.333 45.100 0.129 0.000 0.781 107 G HN 0.014 nan 8.290 nan 0.000 0.648 108 T N 0.986 115.650 114.554 0.183 0.000 2.847 108 T HA 0.724 5.074 4.350 0.000 0.000 0.291 108 T C 0.402 175.227 174.700 0.208 0.000 0.998 108 T CA 0.477 62.680 62.100 0.171 0.000 0.967 108 T CB 1.569 70.540 68.868 0.172 0.000 0.954 108 T HN 1.834 nan 8.240 nan 0.000 0.441 109 A N 3.605 126.511 122.820 0.142 0.000 2.279 109 A HA 0.647 4.967 4.320 0.000 0.000 0.306 109 A C -0.019 177.642 177.584 0.128 0.000 1.300 109 A CA -0.485 51.631 52.037 0.133 0.000 0.925 109 A CB 0.122 19.173 19.000 0.085 0.000 1.152 109 A HN 0.686 nan 8.150 nan 0.000 0.544 110 V N 3.334 123.354 119.914 0.177 0.000 2.370 110 V HA 0.430 4.550 4.120 0.000 0.000 0.279 110 V C 0.348 176.509 176.094 0.111 0.000 1.029 110 V CA -0.185 62.200 62.300 0.141 0.000 0.870 110 V CB 1.483 33.423 31.823 0.195 0.000 0.984 110 V HN 0.881 nan 8.190 nan 0.000 0.451 111 T N 4.610 119.204 114.554 0.068 0.000 2.797 111 T HA 0.604 4.954 4.350 0.000 0.000 0.279 111 T C -0.436 174.287 174.700 0.039 0.000 0.991 111 T CA -0.353 61.778 62.100 0.051 0.000 0.979 111 T CB 1.652 70.542 68.868 0.037 0.000 0.943 111 T HN 0.353 nan 8.240 nan 0.000 0.444 112 V N 4.821 124.758 119.914 0.037 0.000 2.444 112 V HA 0.389 4.509 4.120 0.000 0.000 0.294 112 V C 0.209 176.314 176.094 0.018 0.000 1.022 112 V CA -1.151 61.164 62.300 0.024 0.000 0.850 112 V CB 1.600 33.440 31.823 0.028 0.000 0.992 112 V HN 0.768 nan 8.190 nan 0.000 0.426 113 N N 0.000 118.706 118.700 0.011 0.000 1.763 113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 113 N CA 0.000 53.055 53.050 0.008 0.000 0.885 113 N CB 0.000 38.490 38.487 0.005 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667