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 2cbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYWVAQWARV DTGVWAYNPA DATA SEQUENCE DNSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 A N 4.462 127.270 122.820 -0.021 0.000 2.477 2 A HA 0.641 4.961 4.320 0.001 0.000 0.246 2 A C -1.819 175.744 177.584 -0.036 0.000 1.078 2 A CA -0.810 51.213 52.037 -0.024 0.000 0.770 2 A CB -0.438 18.548 19.000 -0.024 0.000 1.011 2 A HN 0.647 nan 8.150 nan 0.000 0.494 3 P HA 0.172 nan 4.420 nan 0.000 0.267 3 P C -0.195 177.060 177.300 -0.074 0.000 1.205 3 P CA 0.384 63.442 63.100 -0.070 0.000 0.765 3 P CB 0.654 32.312 31.700 -0.071 0.000 0.828 4 T N -0.124 114.379 114.554 -0.085 0.000 2.906 4 T HA 0.782 5.133 4.350 0.001 0.000 0.295 4 T C -0.863 173.785 174.700 -0.086 0.000 1.061 4 T CA -0.950 61.107 62.100 -0.072 0.000 1.000 4 T CB 1.945 70.781 68.868 -0.053 0.000 1.103 4 T HN 0.483 nan 8.240 nan 0.000 0.486 5 A N 1.397 124.176 122.820 -0.068 0.000 2.414 5 A HA 0.825 5.145 4.320 0.001 0.000 0.306 5 A C -0.270 177.290 177.584 -0.041 0.000 1.054 5 A CA -0.861 51.137 52.037 -0.064 0.000 0.724 5 A CB 1.669 20.633 19.000 -0.060 0.000 1.267 5 A HN 0.927 nan 8.150 nan 0.000 0.418 6 T N 1.048 115.579 114.554 -0.037 0.000 2.861 6 T HA 0.600 4.951 4.350 0.001 0.000 0.287 6 T C -0.990 173.698 174.700 -0.020 0.000 1.003 6 T CA -0.393 61.692 62.100 -0.026 0.000 0.977 6 T CB 1.514 70.365 68.868 -0.028 0.000 0.996 6 T HN 0.601 nan 8.240 nan 0.000 0.448 7 V N 3.186 123.092 119.914 -0.014 0.000 2.483 7 V HA 0.620 4.740 4.120 0.001 0.000 0.297 7 V C -0.418 175.664 176.094 -0.019 0.000 1.027 7 V CA -0.694 61.599 62.300 -0.012 0.000 0.855 7 V CB 1.936 33.760 31.823 0.001 0.000 0.995 7 V HN 1.052 nan 8.190 nan 0.000 0.424 8 T N 6.913 121.453 114.554 -0.022 0.000 2.881 8 T HA 0.493 4.843 4.350 0.001 0.000 0.291 8 T C -2.715 171.968 174.700 -0.028 0.000 0.990 8 T CA -1.023 61.062 62.100 -0.026 0.000 0.976 8 T CB 2.334 71.189 68.868 -0.022 0.000 0.970 8 T HN 0.485 nan 8.240 nan 0.000 0.438 9 P HA 0.336 nan 4.420 nan 0.000 0.277 9 P C 0.272 177.535 177.300 -0.062 0.000 1.271 9 P CA -0.580 62.493 63.100 -0.046 0.000 0.795 9 P CB 1.119 32.788 31.700 -0.051 0.000 1.101 10 S N -2.176 113.484 115.700 -0.066 0.000 2.628 10 S HA 0.154 4.625 4.470 0.001 0.000 0.246 10 S C 0.686 175.220 174.600 -0.109 0.000 1.062 10 S CA -0.083 58.071 58.200 -0.076 0.000 1.028 10 S CB -0.403 62.775 63.200 -0.036 0.000 0.985 10 S HN 0.632 nan 8.310 nan 0.000 0.551 11 S N -0.023 115.619 115.700 -0.096 0.000 2.638 11 S HA 0.727 5.197 4.470 0.001 0.000 0.302 11 S C 0.834 175.372 174.600 -0.102 0.000 1.096 11 S CA -0.154 57.990 58.200 -0.094 0.000 0.953 11 S CB 0.895 64.069 63.200 -0.043 0.000 1.107 11 S HN 1.527 nan 8.310 nan 0.000 0.503 12 G N 0.530 109.279 108.800 -0.084 0.000 2.305 12 G HA2 -0.205 3.755 3.960 0.001 0.000 0.287 12 G HA3 -0.205 3.755 3.960 0.001 0.000 0.287 12 G C -0.149 174.697 174.900 -0.089 0.000 1.036 12 G CA 0.515 45.582 45.100 -0.054 0.000 0.887 12 G HN 0.778 nan 8.290 nan 0.000 0.505 13 L N -0.085 121.005 121.223 -0.220 0.000 2.439 13 L HA 0.585 4.925 4.340 0.001 0.000 0.261 13 L C 0.813 177.654 176.870 -0.048 0.000 1.153 13 L CA -0.441 54.231 54.840 -0.281 0.000 0.808 13 L CB 1.279 42.902 42.059 -0.726 0.000 1.126 13 L HN 0.194 nan 8.230 nan 0.000 0.460 14 S N -0.648 115.098 115.700 0.075 0.000 2.607 14 S HA 0.222 4.692 4.470 0.001 0.000 0.303 14 S C -0.901 173.895 174.600 0.326 0.000 1.086 14 S CA -0.764 57.566 58.200 0.216 0.000 0.995 14 S CB 1.806 65.074 63.200 0.113 0.000 1.084 14 S HN 0.629 nan 8.310 nan 0.000 0.507 15 D N 0.129 120.705 120.400 0.294 0.000 2.455 15 D HA 0.418 5.059 4.640 0.001 0.000 0.241 15 D C 1.246 177.645 176.300 0.165 0.000 1.138 15 D CA 1.624 55.765 54.000 0.235 0.000 0.877 15 D CB 0.160 41.024 40.800 0.105 0.000 1.187 15 D HN 0.770 nan 8.370 nan 0.000 0.451 16 G N 2.212 111.106 108.800 0.157 0.000 2.179 16 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 16 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 16 G C 0.594 175.543 174.900 0.082 0.000 0.977 16 G CA 0.365 45.523 45.100 0.098 0.000 0.641 16 G HN 0.666 nan 8.290 nan 0.000 0.533 17 T N 0.569 115.183 114.554 0.101 0.000 2.926 17 T HA 0.418 4.768 4.350 0.001 0.000 0.307 17 T C 0.582 175.304 174.700 0.036 0.000 1.059 17 T CA 0.258 62.389 62.100 0.053 0.000 1.122 17 T CB 2.020 70.903 68.868 0.025 0.000 0.972 17 T HN 0.476 nan 8.240 nan 0.000 0.545 18 V N 4.846 124.769 119.914 0.015 0.000 2.333 18 V HA 0.377 4.497 4.120 0.001 0.000 0.274 18 V C 0.350 176.441 176.094 -0.006 0.000 1.028 18 V CA -0.714 61.589 62.300 0.005 0.000 0.851 18 V CB 0.866 32.690 31.823 0.001 0.000 1.000 18 V HN 0.770 nan 8.190 nan 0.000 0.456 19 V N 2.498 122.407 119.914 -0.008 0.000 2.713 19 V HA 0.627 4.748 4.120 0.001 0.000 0.307 19 V C -0.144 175.941 176.094 -0.016 0.000 1.052 19 V CA -0.983 61.307 62.300 -0.016 0.000 0.967 19 V CB 1.625 33.436 31.823 -0.019 0.000 1.019 19 V HN 0.808 nan 8.190 nan 0.000 0.459 20 K N 2.983 123.372 120.400 -0.018 0.000 2.248 20 K HA 0.619 4.939 4.320 0.001 0.000 0.281 20 K C -1.273 175.316 176.600 -0.019 0.000 1.054 20 K CA -0.534 55.742 56.287 -0.019 0.000 0.903 20 K CB 1.489 33.977 32.500 -0.019 0.000 1.077 20 K HN 0.736 nan 8.250 nan 0.000 0.474 21 V N 3.465 123.366 119.914 -0.021 0.000 2.370 21 V HA 0.575 4.695 4.120 0.001 0.000 0.283 21 V C -0.279 175.796 176.094 -0.031 0.000 1.023 21 V CA -0.811 61.476 62.300 -0.021 0.000 0.857 21 V CB 1.074 32.888 31.823 -0.014 0.000 0.985 21 V HN 0.913 nan 8.190 nan 0.000 0.443 22 A N 3.593 126.390 122.820 -0.038 0.000 2.374 22 A HA 0.978 5.299 4.320 0.001 0.000 0.317 22 A C 0.033 177.574 177.584 -0.072 0.000 1.094 22 A CA -0.238 51.770 52.037 -0.049 0.000 0.765 22 A CB 1.911 20.886 19.000 -0.041 0.000 1.268 22 A HN 1.084 nan 8.150 nan 0.000 0.438 23 G N -0.477 108.264 108.800 -0.098 0.000 2.571 23 G HA2 0.816 4.777 3.960 0.001 0.000 0.304 23 G HA3 0.816 4.777 3.960 0.001 0.000 0.304 23 G C -0.700 174.122 174.900 -0.130 0.000 1.314 23 G CA 0.071 45.084 45.100 -0.146 0.000 0.975 23 G HN 1.695 nan 8.290 nan 0.000 0.485 24 A N -0.362 122.383 122.820 -0.125 0.000 2.556 24 A HA 0.861 5.181 4.320 0.001 0.000 0.294 24 A C 0.778 178.306 177.584 -0.093 0.000 1.091 24 A CA 0.212 52.194 52.037 -0.092 0.000 0.704 24 A CB 1.229 20.192 19.000 -0.062 0.000 1.300 24 A HN 2.591 nan 8.150 nan 0.000 0.406 25 G N -0.424 108.337 108.800 -0.065 0.000 2.179 25 G HA2 -0.177 3.783 3.960 0.001 0.000 0.257 25 G HA3 -0.177 3.783 3.960 0.001 0.000 0.257 25 G C 0.124 174.991 174.900 -0.055 0.000 1.010 25 G CA 0.815 45.885 45.100 -0.049 0.000 0.736 25 G HN 0.872 nan 8.290 nan 0.000 0.513 26 L N -0.793 120.379 121.223 -0.085 0.000 2.468 26 L HA 0.422 4.762 4.340 0.001 0.000 0.254 26 L C 1.159 178.066 176.870 0.062 0.000 1.171 26 L CA -0.740 54.050 54.840 -0.084 0.000 0.809 26 L CB 0.642 42.518 42.059 -0.305 0.000 1.155 26 L HN 0.272 nan 8.230 nan 0.000 0.473 27 Q N 1.335 121.259 119.800 0.207 0.000 2.296 27 Q HA 0.314 4.654 4.340 0.001 0.000 0.263 27 Q C -0.377 175.710 176.000 0.146 0.000 1.026 27 Q CA -0.638 55.256 55.803 0.151 0.000 0.912 27 Q CB 1.156 29.975 28.738 0.135 0.000 1.198 27 Q HN 0.666 nan 8.270 nan 0.000 0.407 28 A N 3.441 126.309 122.820 0.081 0.000 2.546 28 A HA 0.392 4.712 4.320 0.001 0.000 0.243 28 A C 1.245 178.867 177.584 0.063 0.000 1.063 28 A CA 0.740 52.816 52.037 0.065 0.000 0.757 28 A CB -0.374 18.648 19.000 0.036 0.000 0.991 28 A HN 1.313 nan 8.150 nan 0.000 0.503 29 G N 1.939 110.779 108.800 0.066 0.000 2.241 29 G HA2 -0.216 3.744 3.960 0.001 0.000 0.244 29 G HA3 -0.216 3.744 3.960 0.001 0.000 0.244 29 G C 0.509 175.437 174.900 0.046 0.000 0.998 29 G CA 0.533 45.662 45.100 0.048 0.000 0.621 29 G HN 1.204 nan 8.290 nan 0.000 0.519 30 T N 1.680 116.276 114.554 0.070 0.000 2.856 30 T HA 0.641 4.992 4.350 0.001 0.000 0.292 30 T C 0.560 175.257 174.700 -0.005 0.000 0.980 30 T CA 0.532 62.624 62.100 -0.014 0.000 1.091 30 T CB 1.624 70.433 68.868 -0.098 0.000 0.936 30 T HN 1.278 nan 8.240 nan 0.000 0.503 31 A N 3.148 125.908 122.820 -0.099 0.000 2.331 31 A HA 0.652 4.973 4.320 0.001 0.000 0.283 31 A C -1.166 176.318 177.584 -0.166 0.000 1.142 31 A CA -0.431 51.599 52.037 -0.013 0.000 0.812 31 A CB 0.112 19.126 19.000 0.024 0.000 1.074 31 A HN 0.807 nan 8.150 nan 0.000 0.497 32 Y N 0.415 120.765 120.300 0.083 0.000 2.409 32 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 32 Y C -0.115 175.888 175.900 0.171 0.000 0.973 32 Y CA -0.583 57.586 58.100 0.115 0.000 1.064 32 Y CB 1.417 39.914 38.460 0.061 0.000 1.207 32 Y HN 0.786 nan 8.280 nan 0.000 0.452 33 W N 4.988 126.390 121.300 0.170 0.000 2.311 33 W HA 0.526 5.186 4.660 0.000 0.000 0.310 33 W C -1.494 175.131 176.519 0.176 0.000 1.274 33 W CA -0.579 56.863 57.345 0.161 0.000 1.215 33 W CB 1.170 30.753 29.460 0.205 0.000 1.227 33 W HN 0.239 nan 8.180 nan 0.000 0.523 34 V N 6.940 126.760 119.914 -0.157 0.000 2.328 34 V HA 0.646 4.766 4.120 0.001 0.000 0.278 34 V C 0.308 176.350 176.094 -0.086 0.000 1.021 34 V CA -0.492 61.785 62.300 -0.039 0.000 0.838 34 V CB 0.234 32.009 31.823 -0.080 0.000 0.999 34 V HN 0.609 nan 8.190 nan 0.000 0.447 35 A N 4.169 127.089 122.820 0.167 0.000 2.593 35 A HA 0.771 5.092 4.320 0.001 0.000 0.290 35 A C -0.964 176.688 177.584 0.113 0.000 1.126 35 A CA -0.735 51.368 52.037 0.110 0.000 0.695 35 A CB 1.856 20.978 19.000 0.204 0.000 1.290 35 A HN 0.631 nan 8.150 nan 0.000 0.414 36 Q N 0.058 119.822 119.800 -0.060 0.000 2.278 36 Q HA 0.502 4.842 4.340 0.001 0.000 0.257 36 Q C -1.685 174.274 176.000 -0.067 0.000 0.928 36 Q CA -0.166 55.636 55.803 -0.001 0.000 0.932 36 Q CB 0.799 29.463 28.738 -0.124 0.000 1.221 36 Q HN 0.623 nan 8.270 nan 0.000 0.434 37 W N 1.623 123.077 121.300 0.257 0.000 2.929 37 W HA 0.776 5.436 4.660 0.001 0.000 0.345 37 W C -0.907 175.890 176.519 0.463 0.000 1.151 37 W CA -0.656 56.930 57.345 0.402 0.000 1.111 37 W CB 1.921 31.614 29.460 0.389 0.000 1.449 37 W HN 0.647 nan 8.180 nan 0.000 0.572 38 A N 1.381 124.674 122.820 0.787 0.000 2.491 38 A HA 0.577 4.897 4.320 0.001 0.000 0.293 38 A C -1.381 176.277 177.584 0.124 0.000 1.047 38 A CA -0.995 51.289 52.037 0.411 0.000 0.735 38 A CB 1.325 20.496 19.000 0.284 0.000 1.281 38 A HN 0.680 nan 8.150 nan 0.000 0.398 39 R N 2.262 122.522 120.500 -0.399 0.000 2.288 39 R HA 0.340 4.681 4.340 0.001 0.000 0.330 39 R C 0.758 176.736 176.300 -0.536 0.000 1.069 39 R CA 0.434 55.917 56.100 -1.028 0.000 0.941 39 R CB 0.445 29.817 30.300 -1.546 0.000 0.998 39 R HN 0.986 nan 8.270 nan 0.000 0.452 40 V N -0.186 119.412 119.914 -0.528 0.000 3.590 40 V HA 0.298 4.418 4.120 0.001 0.000 0.265 40 V C 0.335 176.225 176.094 -0.340 0.000 1.239 40 V CA 0.382 62.406 62.300 -0.459 0.000 1.117 40 V CB -0.082 31.199 31.823 -0.903 0.000 0.818 40 V HN 0.691 nan 8.190 nan 0.000 0.451 41 D N -1.165 119.011 120.400 -0.372 0.000 2.725 41 D HA 0.205 4.845 4.640 0.001 0.000 0.292 41 D C -0.951 175.225 176.300 -0.207 0.000 1.288 41 D CA -0.222 53.664 54.000 -0.190 0.000 0.784 41 D CB 1.954 42.713 40.800 -0.068 0.000 1.308 41 D HN 0.062 nan 8.370 nan 0.000 0.429 42 T N 0.621 115.112 114.554 -0.107 0.000 2.792 42 T HA 0.438 4.788 4.350 0.001 0.000 0.286 42 T C 1.192 175.862 174.700 -0.051 0.000 0.970 42 T CA 1.262 63.314 62.100 -0.081 0.000 1.187 42 T CB 0.202 69.052 68.868 -0.030 0.000 0.915 42 T HN 0.664 nan 8.240 nan 0.000 0.529 43 G N 2.590 111.369 108.800 -0.035 0.000 2.155 43 G HA2 -0.219 3.741 3.960 0.001 0.000 0.257 43 G HA3 -0.219 3.741 3.960 0.001 0.000 0.257 43 G C 0.112 175.060 174.900 0.081 0.000 0.983 43 G CA 0.049 45.186 45.100 0.062 0.000 0.676 43 G HN 0.789 nan 8.290 nan 0.000 0.528 44 V N -0.238 119.636 119.914 -0.067 0.000 2.443 44 V HA 0.689 4.809 4.120 0.001 0.000 0.293 44 V C -0.557 175.420 176.094 -0.194 0.000 1.021 44 V CA -0.899 61.356 62.300 -0.076 0.000 0.848 44 V CB 1.094 32.785 31.823 -0.219 0.000 0.998 44 V HN 0.304 nan 8.190 nan 0.000 0.424 45 W N 2.968 124.249 121.300 -0.031 0.000 2.587 45 W HA 0.819 5.479 4.660 0.001 0.000 0.324 45 W C 0.060 176.766 176.519 0.311 0.000 1.040 45 W CA -0.476 56.943 57.345 0.123 0.000 1.222 45 W CB 2.044 31.596 29.460 0.153 0.000 1.381 45 W HN 0.640 nan 8.180 nan 0.000 0.483 46 A N 3.564 126.661 122.820 0.461 0.000 2.337 46 A HA 0.857 5.178 4.320 0.001 0.000 0.329 46 A C -1.495 176.400 177.584 0.519 0.000 1.146 46 A CA -0.632 51.649 52.037 0.406 0.000 0.800 46 A CB 0.728 19.780 19.000 0.086 0.000 1.220 46 A HN 0.726 nan 8.150 nan 0.000 0.472 47 Y N 0.650 120.982 120.300 0.053 0.000 2.659 47 Y HA 0.749 5.299 4.550 0.000 0.000 0.333 47 Y C -0.311 175.482 175.900 -0.178 0.000 1.064 47 Y CA -1.468 56.395 58.100 -0.395 0.000 1.141 47 Y CB 1.275 38.938 38.460 -1.327 0.000 1.316 47 Y HN 0.516 nan 8.280 nan 0.000 0.509 48 N N 2.957 121.201 118.700 -0.759 0.000 2.527 48 N HA 0.337 5.077 4.740 0.001 0.000 0.236 48 N C -2.122 173.103 175.510 -0.475 0.000 0.999 48 N CA -2.885 49.707 53.050 -0.763 0.000 0.935 48 N CB 1.189 39.000 38.487 -1.127 0.000 1.132 48 N HN 0.506 nan 8.380 nan 0.000 0.511 49 P HA -0.008 nan 4.420 nan 0.000 0.229 49 P C 0.601 177.822 177.300 -0.132 0.000 1.160 49 P CA 0.454 63.371 63.100 -0.305 0.000 0.777 49 P CB 0.307 31.668 31.700 -0.565 0.000 0.814 50 A N -0.275 122.468 122.820 -0.128 0.000 2.119 50 A HA -0.018 4.303 4.320 0.001 0.000 0.217 50 A C 0.663 178.215 177.584 -0.052 0.000 1.153 50 A CA 0.903 52.901 52.037 -0.066 0.000 0.692 50 A CB -0.368 18.619 19.000 -0.022 0.000 0.799 50 A HN 0.106 nan 8.150 nan 0.000 0.458 51 D N 0.391 120.750 120.400 -0.069 0.000 2.336 51 D HA 0.267 4.907 4.640 0.001 0.000 0.248 51 D C -1.391 174.861 176.300 -0.080 0.000 1.326 51 D CA -0.284 53.677 54.000 -0.066 0.000 0.973 51 D CB 0.787 41.551 40.800 -0.059 0.000 1.255 51 D HN 0.129 nan 8.370 nan 0.000 0.558 52 N N 0.307 118.943 118.700 -0.107 0.000 2.405 52 N HA 0.569 5.309 4.740 0.001 0.000 0.285 52 N C -1.044 174.269 175.510 -0.329 0.000 1.262 52 N CA -0.485 52.427 53.050 -0.230 0.000 0.773 52 N CB 2.554 40.906 38.487 -0.226 0.000 1.490 52 N HN 0.257 nan 8.380 nan 0.000 0.486 53 S N -0.759 114.633 115.700 -0.514 0.000 2.588 53 S HA 0.752 5.222 4.470 0.001 0.000 0.269 53 S C -1.731 172.555 174.600 -0.524 0.000 1.157 53 S CA -0.506 57.455 58.200 -0.400 0.000 0.824 53 S CB 0.785 63.854 63.200 -0.219 0.000 1.126 53 S HN 0.658 nan 8.310 nan 0.000 0.464 54 S N 0.809 116.328 115.700 -0.303 0.000 2.541 54 S HA 0.844 5.314 4.470 0.001 0.000 0.271 54 S C -1.428 173.141 174.600 -0.051 0.000 1.133 54 S CA -0.645 57.450 58.200 -0.176 0.000 0.876 54 S CB 1.284 64.407 63.200 -0.128 0.000 1.105 54 S HN 1.286 nan 8.310 nan 0.000 0.470 55 V N 1.118 121.053 119.914 0.034 0.000 3.049 55 V HA 0.786 4.906 4.120 0.001 0.000 0.309 55 V C -1.146 175.021 176.094 0.123 0.000 1.148 55 V CA -0.238 62.093 62.300 0.051 0.000 0.990 55 V CB 2.515 34.354 31.823 0.027 0.000 1.039 55 V HN 1.150 nan 8.190 nan 0.000 0.430 56 T N 4.727 119.338 114.554 0.096 0.000 2.779 56 T HA 0.692 5.043 4.350 0.001 0.000 0.280 56 T C 0.017 174.784 174.700 0.111 0.000 0.987 56 T CA 0.271 62.445 62.100 0.124 0.000 0.966 56 T CB 1.330 70.242 68.868 0.073 0.000 0.933 56 T HN 1.190 nan 8.240 nan 0.000 0.442 57 A N 3.579 126.499 122.820 0.166 0.000 2.511 57 A HA 0.406 4.727 4.320 0.001 0.000 0.242 57 A C 0.615 178.236 177.584 0.062 0.000 1.069 57 A CA -0.550 51.545 52.037 0.096 0.000 0.763 57 A CB -0.153 18.924 19.000 0.128 0.000 1.001 57 A HN 0.908 nan 8.150 nan 0.000 0.498 58 D N 1.610 122.028 120.400 0.030 0.000 2.398 58 D HA 0.399 5.040 4.640 0.001 0.000 0.264 58 D C 1.219 177.532 176.300 0.021 0.000 1.263 58 D CA 0.140 54.153 54.000 0.022 0.000 1.037 58 D CB 0.197 41.002 40.800 0.009 0.000 1.101 58 D HN 0.446 nan 8.370 nan 0.000 0.551 59 A N -0.438 122.390 122.820 0.015 0.000 2.024 59 A HA -0.206 4.114 4.320 0.001 0.000 0.220 59 A C 1.576 179.166 177.584 0.010 0.000 1.164 59 A CA 1.234 53.278 52.037 0.013 0.000 0.643 59 A CB -0.745 18.260 19.000 0.009 0.000 0.806 59 A HN 0.555 nan 8.150 nan 0.000 0.451 60 N N -0.936 117.767 118.700 0.005 0.000 2.336 60 N HA 0.157 4.898 4.740 0.001 0.000 0.189 60 N C 1.021 176.528 175.510 -0.005 0.000 1.113 60 N CA 0.933 53.982 53.050 -0.001 0.000 0.858 60 N CB 0.439 38.922 38.487 -0.006 0.000 0.970 60 N HN 0.634 nan 8.380 nan 0.000 0.471 61 G N 0.315 109.116 108.800 0.001 0.000 2.137 61 G HA2 -0.234 3.727 3.960 0.001 0.000 0.237 61 G HA3 -0.234 3.727 3.960 0.001 0.000 0.237 61 G C -0.230 174.647 174.900 -0.039 0.000 1.002 61 G CA 0.122 45.217 45.100 -0.007 0.000 0.702 61 G HN 0.305 nan 8.290 nan 0.000 0.515 62 S N -0.529 115.153 115.700 -0.030 0.000 2.568 62 S HA 0.982 5.452 4.470 0.001 0.000 0.302 62 S C 0.217 174.795 174.600 -0.037 0.000 1.082 62 S CA 0.252 58.425 58.200 -0.046 0.000 1.009 62 S CB 2.157 65.337 63.200 -0.034 0.000 1.069 62 S HN 1.852 nan 8.310 nan 0.000 0.500 63 A N 1.442 124.230 122.820 -0.053 0.000 2.601 63 A HA 0.881 5.201 4.320 0.001 0.000 0.291 63 A C -1.027 176.531 177.584 -0.043 0.000 1.075 63 A CA -0.701 51.315 52.037 -0.036 0.000 0.671 63 A CB 1.174 20.160 19.000 -0.023 0.000 1.277 63 A HN 1.335 nan 8.150 nan 0.000 0.417 64 S N -0.483 115.200 115.700 -0.029 0.000 2.552 64 S HA 0.897 5.368 4.470 0.001 0.000 0.272 64 S C -0.670 173.915 174.600 -0.026 0.000 1.150 64 S CA 0.209 58.391 58.200 -0.031 0.000 0.849 64 S CB 1.536 64.719 63.200 -0.029 0.000 1.113 64 S HN 2.325 nan 8.310 nan 0.000 0.458 65 T N 0.214 114.750 114.554 -0.029 0.000 2.693 65 T HA 0.654 5.004 4.350 0.001 0.000 0.304 65 T C -1.368 173.313 174.700 -0.033 0.000 1.471 65 T CA -0.389 61.692 62.100 -0.032 0.000 0.993 65 T CB 1.301 70.144 68.868 -0.041 0.000 1.554 65 T HN 0.860 nan 8.240 nan 0.000 0.496 66 S N 0.694 116.373 115.700 -0.036 0.000 2.608 66 S HA 0.857 5.327 4.470 0.001 0.000 0.291 66 S C -1.276 173.300 174.600 -0.040 0.000 1.146 66 S CA -0.612 57.569 58.200 -0.032 0.000 1.043 66 S CB 1.295 64.478 63.200 -0.027 0.000 1.037 66 S HN 0.675 nan 8.310 nan 0.000 0.520 67 L N 2.091 123.296 121.223 -0.029 0.000 2.464 67 L HA 0.502 4.842 4.340 0.001 0.000 0.266 67 L C -0.757 176.108 176.870 -0.009 0.000 0.965 67 L CA -0.011 54.811 54.840 -0.030 0.000 0.833 67 L CB 1.973 44.017 42.059 -0.024 0.000 1.296 67 L HN 0.590 nan 8.230 nan 0.000 0.405 68 T N 4.526 119.075 114.554 -0.008 0.000 2.743 68 T HA 0.536 4.886 4.350 0.001 0.000 0.293 68 T C 0.027 174.753 174.700 0.044 0.000 0.945 68 T CA -0.216 61.895 62.100 0.019 0.000 1.030 68 T CB 0.694 69.569 68.868 0.012 0.000 0.912 68 T HN 0.580 nan 8.240 nan 0.000 0.483 69 V N 2.451 122.425 119.914 0.099 0.000 2.863 69 V HA 0.763 4.883 4.120 0.001 0.000 0.307 69 V C -0.206 176.046 176.094 0.264 0.000 1.061 69 V CA -1.054 61.364 62.300 0.197 0.000 1.024 69 V CB 1.217 33.206 31.823 0.275 0.000 1.049 69 V HN 0.612 nan 8.190 nan 0.000 0.471 70 R N 1.816 122.480 120.500 0.273 0.000 2.621 70 R HA 0.471 4.812 4.340 0.001 0.000 0.292 70 R C 0.765 176.965 176.300 -0.167 0.000 0.969 70 R CA -0.712 55.477 56.100 0.148 0.000 0.887 70 R CB 1.866 32.259 30.300 0.155 0.000 1.180 70 R HN 0.941 nan 8.270 nan 0.000 0.450 71 R N 0.642 120.884 120.500 -0.430 0.000 2.092 71 R HA 0.032 4.372 4.340 0.001 0.000 0.231 71 R C -0.256 175.762 176.300 -0.470 0.000 1.119 71 R CA 1.291 56.816 56.100 -0.958 0.000 0.970 71 R CB 0.327 30.357 30.300 -0.451 0.000 0.864 71 R HN 0.467 nan 8.270 nan 0.000 0.440 72 S N -0.861 114.732 115.700 -0.178 0.000 2.549 72 S HA 0.555 5.025 4.470 0.001 0.000 0.280 72 S C -1.289 173.341 174.600 0.050 0.000 1.109 72 S CA -0.753 57.371 58.200 -0.128 0.000 0.905 72 S CB 1.838 64.963 63.200 -0.126 0.000 1.081 72 S HN 0.312 nan 8.310 nan 0.000 0.477 73 F N -0.501 119.430 119.950 -0.032 0.000 2.713 73 F HA 0.720 5.248 4.527 0.001 0.000 0.311 73 F C -0.855 174.963 175.800 0.031 0.000 1.141 73 F CA -1.250 56.751 58.000 0.001 0.000 0.939 73 F CB 0.912 39.915 39.000 0.005 0.000 1.325 73 F HN 0.461 nan 8.300 nan 0.000 0.453 74 E N 1.554 121.915 120.200 0.269 0.000 2.003 74 E HA 0.477 4.827 4.350 0.001 0.000 0.279 74 E C 0.190 177.015 176.600 0.375 0.000 1.132 74 E CA -0.050 56.463 56.400 0.189 0.000 0.888 74 E CB 0.434 30.265 29.700 0.219 0.000 1.056 74 E HN 1.010 nan 8.360 nan 0.000 0.399 75 G N 3.749 112.679 108.800 0.217 0.000 2.442 75 G HA2 0.382 4.342 3.960 0.001 0.000 0.249 75 G HA3 0.382 4.342 3.960 0.001 0.000 0.249 75 G C -0.938 174.082 174.900 0.199 0.000 1.263 75 G CA -0.316 45.016 45.100 0.386 0.000 0.846 75 G HN 0.478 nan 8.290 nan 0.000 0.555 76 F N -0.420 119.600 119.950 0.116 0.000 2.603 76 F HA 0.486 5.013 4.527 0.001 0.000 0.317 76 F C 0.308 176.270 175.800 0.269 0.000 1.066 76 F CA -0.863 57.206 58.000 0.115 0.000 0.941 76 F CB 2.054 40.998 39.000 -0.094 0.000 1.291 76 F HN 0.166 nan 8.300 nan 0.000 0.472 77 L N 1.869 123.403 121.223 0.519 0.000 2.379 77 L HA 0.226 4.566 4.340 0.001 0.000 0.269 77 L C 0.829 178.058 176.870 0.600 0.000 1.084 77 L CA -0.554 54.601 54.840 0.526 0.000 0.802 77 L CB 0.717 43.011 42.059 0.393 0.000 1.175 77 L HN 0.664 nan 8.230 nan 0.000 0.448 78 F N 1.622 121.792 119.950 0.368 0.000 2.373 78 F HA -0.219 4.308 4.527 0.001 0.000 0.300 78 F C 2.147 178.007 175.800 0.100 0.000 1.080 78 F CA 1.393 59.487 58.000 0.156 0.000 1.417 78 F CB -0.174 38.848 39.000 0.037 0.000 1.070 78 F HN 0.656 nan 8.300 nan 0.000 0.546 79 D N -1.619 118.921 120.400 0.234 0.000 2.349 79 D HA 0.088 4.728 4.640 0.001 0.000 0.224 79 D C 1.899 178.257 176.300 0.097 0.000 1.029 79 D CA 1.057 55.129 54.000 0.120 0.000 0.879 79 D CB -0.194 40.692 40.800 0.144 0.000 0.906 79 D HN 0.347 nan 8.370 nan 0.000 0.528 80 G N -0.148 108.752 108.800 0.166 0.000 2.179 80 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 80 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 80 G C 0.353 175.464 174.900 0.352 0.000 0.990 80 G CA 0.136 45.349 45.100 0.188 0.000 0.646 80 G HN 0.413 nan 8.290 nan 0.000 0.517 81 T N 1.613 116.355 114.554 0.313 0.000 2.870 81 T HA 0.411 4.761 4.350 0.001 0.000 0.300 81 T C 0.667 175.484 174.700 0.194 0.000 0.989 81 T CA 0.055 62.303 62.100 0.246 0.000 1.139 81 T CB 1.312 70.300 68.868 0.199 0.000 0.920 81 T HN 0.542 nan 8.240 nan 0.000 0.537 82 R N 2.822 123.276 120.500 -0.077 0.000 2.347 82 R HA 0.098 4.438 4.340 0.001 0.000 0.304 82 R C 0.674 176.806 176.300 -0.281 0.000 1.072 82 R CA -0.510 55.187 56.100 -0.672 0.000 0.980 82 R CB 0.283 30.204 30.300 -0.631 0.000 0.986 82 R HN 0.852 nan 8.270 nan 0.000 0.448 83 W N 5.367 126.424 121.300 -0.405 0.000 2.678 83 W HA 0.246 4.906 4.660 0.000 0.000 0.282 83 W C -0.235 176.172 176.519 -0.187 0.000 1.137 83 W CA 1.551 58.788 57.345 -0.180 0.000 1.515 83 W CB 0.493 29.919 29.460 -0.056 0.000 1.101 83 W HN 0.745 nan 8.180 nan 0.000 0.564 84 G N -0.068 108.636 108.800 -0.160 0.000 2.369 84 G HA2 0.034 3.995 3.960 0.001 0.000 0.293 84 G HA3 0.034 3.995 3.960 0.001 0.000 0.293 84 G C -1.218 173.658 174.900 -0.041 0.000 1.301 84 G CA -0.653 44.313 45.100 -0.224 0.000 0.913 84 G HN -0.088 nan 8.290 nan 0.000 0.540 85 T N 0.297 114.790 114.554 -0.101 0.000 2.888 85 T HA 0.438 4.789 4.350 0.001 0.000 0.301 85 T C 0.257 174.858 174.700 -0.165 0.000 1.001 85 T CA 0.120 62.141 62.100 -0.132 0.000 1.147 85 T CB 1.152 69.950 68.868 -0.116 0.000 0.931 85 T HN 0.826 nan 8.240 nan 0.000 0.541 86 V N 4.149 123.813 119.914 -0.417 0.000 2.409 86 V HA 0.287 4.407 4.120 0.001 0.000 0.291 86 V C -0.075 175.753 176.094 -0.444 0.000 1.020 86 V CA -0.839 61.166 62.300 -0.493 0.000 0.848 86 V CB 1.727 32.974 31.823 -0.959 0.000 0.990 86 V HN 0.814 nan 8.190 nan 0.000 0.430 87 D N 3.549 123.812 120.400 -0.228 0.000 2.412 87 D HA 0.213 4.854 4.640 0.001 0.000 0.224 87 D C 0.739 176.967 176.300 -0.120 0.000 1.093 87 D CA -0.319 53.578 54.000 -0.171 0.000 0.850 87 D CB 1.571 42.307 40.800 -0.107 0.000 1.046 87 D HN 0.582 nan 8.370 nan 0.000 0.507 88 c N 2.343 120.855 118.600 -0.147 0.000 2.511 88 c HA -0.054 4.517 4.570 0.001 0.000 0.277 88 c C 2.406 176.516 174.090 0.034 0.000 1.451 88 c CA 1.019 57.329 56.329 -0.032 0.000 1.735 88 c CB -1.615 40.861 42.510 -0.057 0.000 1.704 88 c HN 0.747 nan 8.230 nan 0.000 0.571 89 T N -1.871 112.668 114.554 -0.024 0.000 3.043 89 T HA -0.083 4.267 4.350 0.001 0.000 0.263 89 T C 1.571 176.297 174.700 0.043 0.000 1.094 89 T CA 1.874 64.000 62.100 0.043 0.000 1.127 89 T CB -0.360 68.515 68.868 0.012 0.000 0.905 89 T HN 0.623 nan 8.240 nan 0.000 0.490 90 T N -0.613 113.951 114.554 0.016 0.000 3.056 90 T HA 0.603 4.953 4.350 0.001 0.000 0.241 90 T C 1.054 175.767 174.700 0.022 0.000 1.006 90 T CA 0.210 62.319 62.100 0.016 0.000 1.115 90 T CB -0.386 68.480 68.868 -0.002 0.000 0.939 90 T HN 0.526 nan 8.240 nan 0.000 0.462 91 A N 1.242 124.072 122.820 0.018 0.000 2.287 91 A HA 0.802 5.123 4.320 0.001 0.000 0.273 91 A C 0.566 178.191 177.584 0.069 0.000 1.091 91 A CA -0.303 51.748 52.037 0.025 0.000 0.817 91 A CB 0.115 19.119 19.000 0.006 0.000 1.069 91 A HN 0.849 nan 8.150 nan 0.000 0.492 92 A N 1.021 123.879 122.820 0.063 0.000 2.923 92 A HA 0.473 4.793 4.320 0.001 0.000 0.306 92 A C 0.191 177.877 177.584 0.170 0.000 1.542 92 A CA -0.335 51.763 52.037 0.101 0.000 1.225 92 A CB -1.300 17.736 19.000 0.060 0.000 1.147 92 A HN 0.769 nan 8.150 nan 0.000 0.542 93 c N 1.246 119.990 118.600 0.240 0.000 2.595 93 c HA 0.576 5.146 4.570 0.001 0.000 0.384 93 c C 0.614 174.901 174.090 0.330 0.000 1.289 93 c CA -0.366 56.167 56.329 0.340 0.000 2.372 93 c CB 0.255 43.019 42.510 0.422 0.000 2.593 93 c HN 0.856 nan 8.230 nan 0.000 0.639 94 Q N 0.042 120.075 119.800 0.388 0.000 2.511 94 Q HA 0.664 5.004 4.340 0.001 0.000 0.289 94 Q C -1.771 174.436 176.000 0.346 0.000 1.021 94 Q CA -0.741 55.255 55.803 0.321 0.000 0.785 94 Q CB 2.019 30.946 28.738 0.314 0.000 1.472 94 Q HN 0.466 nan 8.270 nan 0.000 0.411 95 V N 0.535 120.599 119.914 0.250 0.000 2.448 95 V HA 0.830 4.951 4.120 0.001 0.000 0.295 95 V C -0.118 176.105 176.094 0.215 0.000 1.025 95 V CA -0.321 62.124 62.300 0.242 0.000 0.859 95 V CB 1.553 33.459 31.823 0.138 0.000 0.988 95 V HN 0.856 nan 8.190 nan 0.000 0.431 96 G N 3.832 112.817 108.800 0.310 0.000 2.642 96 G HA2 0.748 4.708 3.960 0.001 0.000 0.293 96 G HA3 0.748 4.708 3.960 0.001 0.000 0.293 96 G C -1.985 173.031 174.900 0.193 0.000 1.341 96 G CA -0.692 44.503 45.100 0.158 0.000 0.916 96 G HN 0.448 nan 8.290 nan 0.000 0.474 97 L N 1.349 122.628 121.223 0.093 0.000 2.333 97 L HA 0.703 5.043 4.340 0.001 0.000 0.280 97 L C 0.223 177.209 176.870 0.192 0.000 1.004 97 L CA -0.738 54.197 54.840 0.158 0.000 0.820 97 L CB 1.887 43.958 42.059 0.020 0.000 1.247 97 L HN 0.685 nan 8.230 nan 0.000 0.416 98 S N -0.330 115.543 115.700 0.287 0.000 2.548 98 S HA 0.789 5.260 4.470 0.001 0.000 0.276 98 S C -0.941 173.710 174.600 0.085 0.000 1.129 98 S CA -1.071 57.208 58.200 0.131 0.000 0.931 98 S CB 1.991 65.115 63.200 -0.126 0.000 1.068 98 S HN 0.559 nan 8.310 nan 0.000 0.480 99 D N 1.725 122.061 120.400 -0.108 0.000 2.478 99 D HA 0.579 5.220 4.640 0.001 0.000 0.269 99 D C 1.477 177.686 176.300 -0.152 0.000 1.232 99 D CA -0.384 53.429 54.000 -0.312 0.000 1.059 99 D CB -0.013 40.507 40.800 -0.467 0.000 1.104 99 D HN 0.610 nan 8.370 nan 0.000 0.566 100 A N -0.589 122.154 122.820 -0.129 0.000 2.076 100 A HA 0.052 4.373 4.320 0.001 0.000 0.220 100 A C 2.017 179.560 177.584 -0.069 0.000 1.160 100 A CA 1.968 53.969 52.037 -0.059 0.000 0.653 100 A CB -1.176 17.795 19.000 -0.048 0.000 0.801 100 A HN 0.659 nan 8.150 nan 0.000 0.455 101 A N -2.207 120.555 122.820 -0.098 0.000 2.238 101 A HA 0.434 4.755 4.320 0.001 0.000 0.210 101 A C 1.735 179.242 177.584 -0.128 0.000 1.179 101 A CA 1.124 53.107 52.037 -0.091 0.000 0.827 101 A CB -0.638 18.315 19.000 -0.079 0.000 0.856 101 A HN 1.832 nan 8.150 nan 0.000 0.488 102 G N -0.671 108.023 108.800 -0.178 0.000 2.141 102 G HA2 -0.211 3.749 3.960 0.001 0.000 0.242 102 G HA3 -0.211 3.749 3.960 0.001 0.000 0.242 102 G C -0.150 174.609 174.900 -0.235 0.000 0.982 102 G CA 0.121 45.061 45.100 -0.266 0.000 0.662 102 G HN 0.476 nan 8.290 nan 0.000 0.527 103 N N 0.522 119.133 118.700 -0.149 0.000 2.477 103 N HA 0.757 5.497 4.740 0.001 0.000 0.284 103 N C 0.627 176.132 175.510 -0.009 0.000 1.182 103 N CA 0.804 53.795 53.050 -0.099 0.000 0.949 103 N CB 1.764 40.215 38.487 -0.061 0.000 1.204 103 N HN 1.276 nan 8.380 nan 0.000 0.526 104 G N -0.208 108.595 108.800 0.006 0.000 2.352 104 G HA2 0.116 4.076 3.960 0.001 0.000 0.283 104 G HA3 0.116 4.076 3.960 0.001 0.000 0.283 104 G C -3.137 171.737 174.900 -0.043 0.000 1.308 104 G CA -0.837 44.309 45.100 0.076 0.000 0.892 104 G HN 0.381 nan 8.290 nan 0.000 0.504 105 P HA 0.318 nan 4.420 nan 0.000 0.270 105 P C -0.060 177.174 177.300 -0.109 0.000 1.223 105 P CA -0.170 62.875 63.100 -0.092 0.000 0.785 105 P CB 0.573 32.209 31.700 -0.106 0.000 0.923 106 E N 0.265 120.409 120.200 -0.093 0.000 2.398 106 E HA 0.226 4.576 4.350 0.001 0.000 0.263 106 E C 0.513 177.058 176.600 -0.093 0.000 1.046 106 E CA -0.351 55.989 56.400 -0.101 0.000 0.908 106 E CB 0.297 29.963 29.700 -0.057 0.000 0.963 106 E HN 0.560 nan 8.360 nan 0.000 0.431 107 G N 1.571 110.299 108.800 -0.119 0.000 2.491 107 G HA2 0.208 4.168 3.960 0.001 0.000 0.238 107 G HA3 0.208 4.168 3.960 0.001 0.000 0.238 107 G C -0.551 174.360 174.900 0.018 0.000 1.277 107 G CA -0.571 44.492 45.100 -0.061 0.000 0.851 107 G HN 0.364 nan 8.290 nan 0.000 0.573 108 V N 2.176 122.120 119.914 0.049 0.000 2.350 108 V HA 0.507 4.627 4.120 0.001 0.000 0.276 108 V C 0.957 177.104 176.094 0.090 0.000 1.028 108 V CA -0.700 61.632 62.300 0.054 0.000 0.860 108 V CB 0.644 32.487 31.823 0.035 0.000 0.990 108 V HN 1.068 nan 8.190 nan 0.000 0.453 109 A N 6.994 129.866 122.820 0.087 0.000 2.520 109 A HA 0.600 4.920 4.320 0.001 0.000 0.235 109 A C -0.073 177.559 177.584 0.080 0.000 1.065 109 A CA 0.167 52.267 52.037 0.104 0.000 0.764 109 A CB -0.021 19.030 19.000 0.086 0.000 1.002 109 A HN 1.040 nan 8.150 nan 0.000 0.502 110 I N -1.011 119.620 120.570 0.101 0.000 2.969 110 I HA 0.845 5.015 4.170 0.001 0.000 0.307 110 I C -0.322 175.826 176.117 0.051 0.000 1.149 110 I CA -0.640 60.678 61.300 0.031 0.000 1.008 110 I CB 2.558 40.564 38.000 0.009 0.000 1.232 110 I HN 0.662 nan 8.210 nan 0.000 0.435 111 S N 2.262 117.914 115.700 -0.079 0.000 2.546 111 S HA 0.785 5.256 4.470 0.001 0.000 0.274 111 S C -1.203 173.298 174.600 -0.165 0.000 1.121 111 S CA -0.572 57.640 58.200 0.019 0.000 0.887 111 S CB 1.716 64.939 63.200 0.040 0.000 1.094 111 S HN 0.570 nan 8.310 nan 0.000 0.474 112 F N 0.000 119.982 119.950 0.054 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 58.029 58.000 0.048 0.000 1.383 112 F CB 0.000 39.034 39.000 0.057 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574