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 1be3_1_F DATA FIRST_RESID 5 DATA SEQUENCE AVSASSRWLE GIRKWYYNAA GFNKLGLMRD DTIHENDDVK EAIRRLPENL DATA SEQUENCE YDDRVFRIKR ALDLSMRQQI LPKEQWTKYE EDKSYLEPYL KEVIRERKER DATA SEQUENCE EEWAKK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.596 177.584 0.020 0.000 1.274 5 A CA 0.000 52.046 52.037 0.016 0.000 0.836 5 A CB 0.000 19.007 19.000 0.012 0.000 0.831 6 V N -0.959 118.971 119.914 0.026 0.000 2.387 6 V HA 0.736 4.856 4.120 0.000 0.000 0.260 6 V C 0.611 176.728 176.094 0.039 0.000 1.054 6 V CA 0.999 63.320 62.300 0.035 0.000 0.967 6 V CB 0.536 32.384 31.823 0.041 0.000 1.036 6 V HN 0.488 nan 8.190 nan 0.000 0.481 7 S N 3.340 119.063 115.700 0.040 0.000 3.056 7 S HA 0.373 4.843 4.470 0.000 0.000 0.255 7 S C 1.825 176.457 174.600 0.054 0.000 1.079 7 S CA 0.948 59.173 58.200 0.041 0.000 0.810 7 S CB 0.437 63.654 63.200 0.029 0.000 0.810 7 S HN 1.050 nan 8.310 nan 0.000 0.477 8 A N 1.558 124.405 122.820 0.045 0.000 1.861 8 A HA 0.142 4.462 4.320 0.000 0.000 0.212 8 A C 2.191 179.833 177.584 0.096 0.000 1.199 8 A CA 1.720 53.786 52.037 0.048 0.000 0.613 8 A CB -0.974 18.027 19.000 0.003 0.000 0.846 8 A HN 0.614 nan 8.150 nan 0.000 0.446 9 S N -0.002 115.749 115.700 0.086 0.000 2.368 9 S HA -0.072 4.398 4.470 0.000 0.000 0.224 9 S C 1.760 176.472 174.600 0.186 0.000 1.029 9 S CA 1.480 59.764 58.200 0.139 0.000 0.988 9 S CB -0.389 62.866 63.200 0.092 0.000 0.838 9 S HN 0.354 nan 8.310 nan 0.000 0.462 10 S N 0.677 116.452 115.700 0.125 0.000 2.575 10 S HA 0.292 4.762 4.470 0.000 0.000 0.215 10 S C 1.315 175.979 174.600 0.106 0.000 0.966 10 S CA -0.230 58.033 58.200 0.106 0.000 0.911 10 S CB 0.065 63.307 63.200 0.072 0.000 0.780 10 S HN 0.374 nan 8.310 nan 0.000 0.514 11 R N -1.223 119.358 120.500 0.135 0.000 2.362 11 R HA 0.182 4.522 4.340 0.000 0.000 0.227 11 R C 1.024 177.440 176.300 0.193 0.000 0.905 11 R CA 0.049 56.227 56.100 0.130 0.000 1.067 11 R CB 0.199 30.564 30.300 0.108 0.000 1.078 11 R HN 0.451 nan 8.270 nan 0.000 0.516 12 W N -0.321 120.990 121.300 0.019 0.000 2.865 12 W HA 0.202 4.862 4.660 0.000 0.000 0.300 12 W C 0.565 177.094 176.519 0.016 0.000 1.096 12 W CA -0.105 57.248 57.345 0.014 0.000 1.524 12 W CB 0.385 29.848 29.460 0.005 0.000 0.991 12 W HN -0.100 nan 8.180 nan 0.000 0.571 13 L N 0.590 121.813 121.223 -0.000 0.000 2.083 13 L HA -0.169 4.171 4.340 0.000 0.000 0.209 13 L C 2.029 178.769 176.870 -0.216 0.000 1.083 13 L CA 1.755 56.508 54.840 -0.146 0.000 0.752 13 L CB -1.150 40.901 42.059 -0.014 0.000 0.899 13 L HN -0.024 nan 8.230 nan 0.000 0.433 14 E N 0.761 120.887 120.200 -0.125 0.000 2.219 14 E HA -0.204 4.146 4.350 0.000 0.000 0.198 14 E C 2.301 178.746 176.600 -0.258 0.000 0.998 14 E CA 1.048 57.376 56.400 -0.121 0.000 0.818 14 E CB -0.393 29.301 29.700 -0.010 0.000 0.741 14 E HN 0.655 nan 8.360 nan 0.000 0.477 15 G N 1.299 109.866 108.800 -0.389 0.000 2.403 15 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 15 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 15 G C 1.647 176.315 174.900 -0.386 0.000 1.154 15 G CA 0.783 45.618 45.100 -0.442 0.000 0.784 15 G HN 0.224 nan 8.290 nan 0.000 0.538 16 I N -0.456 119.813 120.570 -0.502 0.000 2.333 16 I HA 0.131 4.301 4.170 0.000 0.000 0.246 16 I C 2.690 178.828 176.117 0.035 0.000 1.106 16 I CA 0.548 61.729 61.300 -0.198 0.000 1.411 16 I CB -0.429 37.419 38.000 -0.253 0.000 1.082 16 I HN -0.100 nan 8.210 nan 0.000 0.420 17 R N 1.461 121.907 120.500 -0.090 0.000 2.115 17 R HA -0.240 4.100 4.340 0.000 0.000 0.239 17 R C 2.444 178.671 176.300 -0.122 0.000 1.133 17 R CA 2.212 58.284 56.100 -0.047 0.000 0.935 17 R CB -0.520 29.738 30.300 -0.070 0.000 0.853 17 R HN 0.327 nan 8.270 nan 0.000 0.433 18 K N -0.474 119.698 120.400 -0.379 0.000 2.113 18 K HA -0.233 4.087 4.320 0.000 0.000 0.208 18 K C 1.879 178.431 176.600 -0.080 0.000 1.047 18 K CA 1.748 57.770 56.287 -0.443 0.000 0.928 18 K CB -0.217 32.028 32.500 -0.424 0.000 0.716 18 K HN 0.262 nan 8.250 nan 0.000 0.446 19 W N 0.073 121.290 121.300 -0.140 0.000 2.381 19 W HA -0.211 4.449 4.660 0.000 0.000 0.301 19 W C 1.885 178.402 176.519 -0.003 0.000 1.205 19 W CA 1.414 58.720 57.345 -0.065 0.000 1.285 19 W CB -0.559 28.859 29.460 -0.070 0.000 1.133 19 W HN 0.127 nan 8.180 nan 0.000 0.521 20 Y N -0.363 119.932 120.300 -0.008 0.000 2.114 20 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 20 Y C 2.584 178.351 175.900 -0.221 0.000 1.143 20 Y CA 2.621 60.601 58.100 -0.201 0.000 1.135 20 Y CB -1.472 37.016 38.460 0.047 0.000 0.980 20 Y HN 0.084 nan 8.280 nan 0.000 0.499 21 Y N 1.705 122.001 120.300 -0.007 0.000 2.029 21 Y HA -0.437 4.113 4.550 0.000 0.000 0.269 21 Y C 2.169 177.856 175.900 -0.356 0.000 1.201 21 Y CA 2.616 60.682 58.100 -0.056 0.000 1.115 21 Y CB -0.764 37.709 38.460 0.022 0.000 0.945 21 Y HN 0.264 nan 8.280 nan 0.000 0.497 22 N N -0.042 118.543 118.700 -0.190 0.000 2.457 22 N HA -0.044 4.696 4.740 0.000 0.000 0.180 22 N C 1.782 176.983 175.510 -0.515 0.000 1.050 22 N CA 0.894 53.745 53.050 -0.331 0.000 0.906 22 N CB -0.440 37.968 38.487 -0.132 0.000 0.968 22 N HN 0.516 nan 8.380 nan 0.000 0.445 23 A N 1.609 124.018 122.820 -0.685 0.000 1.841 23 A HA 0.175 4.495 4.320 0.000 0.000 0.214 23 A C 1.314 178.500 177.584 -0.663 0.000 1.195 23 A CA 0.897 52.451 52.037 -0.805 0.000 0.611 23 A CB -0.861 17.387 19.000 -1.254 0.000 0.835 23 A HN 0.270 nan 8.150 nan 0.000 0.443 24 A N 0.290 122.672 122.820 -0.731 0.000 2.540 24 A HA 0.384 4.704 4.320 0.000 0.000 0.264 24 A C 1.417 178.659 177.584 -0.570 0.000 1.080 24 A CA 0.344 52.082 52.037 -0.498 0.000 0.776 24 A CB -0.559 18.287 19.000 -0.256 0.000 1.011 24 A HN 0.916 nan 8.150 nan 0.000 0.514 25 G N 2.428 110.982 108.800 -0.410 0.000 2.586 25 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 25 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 25 G C 1.027 175.647 174.900 -0.467 0.000 1.128 25 G CA 1.048 45.880 45.100 -0.446 0.000 0.774 25 G HN 1.029 nan 8.290 nan 0.000 0.543 26 F N 1.339 121.081 119.950 -0.346 0.000 2.154 26 F HA -0.236 4.291 4.527 0.000 0.000 0.301 26 F C 2.016 177.609 175.800 -0.344 0.000 1.087 26 F CA 0.847 58.665 58.000 -0.304 0.000 1.274 26 F CB -0.992 37.856 39.000 -0.252 0.000 1.009 26 F HN 0.174 nan 8.300 nan 0.000 0.485 27 N N 2.024 119.994 118.700 -1.217 0.000 2.157 27 N HA -0.334 4.406 4.740 0.000 0.000 0.198 27 N C 1.637 176.743 175.510 -0.674 0.000 0.987 27 N CA 3.057 55.565 53.050 -0.903 0.000 0.899 27 N CB -0.413 37.536 38.487 -0.896 0.000 1.077 27 N HN 0.550 nan 8.380 nan 0.000 0.586 28 K N 0.332 120.159 120.400 -0.955 0.000 2.209 28 K HA -0.047 4.273 4.320 0.000 0.000 0.204 28 K C 2.012 178.091 176.600 -0.869 0.000 1.048 28 K CA 0.580 55.953 56.287 -1.522 0.000 0.940 28 K CB -0.055 31.671 32.500 -1.291 0.000 0.729 28 K HN 0.347 nan 8.250 nan 0.000 0.451 29 L N 0.059 121.009 121.223 -0.455 0.000 2.599 29 L HA 0.017 4.357 4.340 0.000 0.000 0.230 29 L C 1.062 177.860 176.870 -0.119 0.000 1.141 29 L CA 0.549 55.255 54.840 -0.222 0.000 0.877 29 L CB -0.127 41.844 42.059 -0.146 0.000 1.009 29 L HN 0.559 nan 8.230 nan 0.000 0.447 30 G N -0.095 108.643 108.800 -0.102 0.000 2.195 30 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 30 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 30 G C 0.313 175.242 174.900 0.047 0.000 0.984 30 G CA -0.076 45.034 45.100 0.016 0.000 0.633 30 G HN 0.217 nan 8.290 nan 0.000 0.525 31 L N 0.003 121.254 121.223 0.047 0.000 2.475 31 L HA 0.758 5.098 4.340 0.000 0.000 0.253 31 L C 1.013 178.025 176.870 0.237 0.000 1.198 31 L CA -0.274 54.632 54.840 0.111 0.000 0.814 31 L CB 0.884 42.996 42.059 0.090 0.000 1.134 31 L HN 0.244 nan 8.230 nan 0.000 0.478 32 M N -0.201 119.524 119.600 0.208 0.000 2.572 32 M HA 0.331 4.811 4.480 0.000 0.000 0.299 32 M C 0.685 177.032 176.300 0.079 0.000 1.205 32 M CA -0.642 54.825 55.300 0.279 0.000 0.876 32 M CB 2.582 35.340 32.600 0.265 0.000 1.728 32 M HN 0.460 nan 8.290 nan 0.000 0.458 33 R N 0.693 121.259 120.500 0.110 0.000 2.122 33 R HA -0.217 4.123 4.340 0.000 0.000 0.236 33 R C 0.868 177.070 176.300 -0.162 0.000 1.129 33 R CA 2.596 58.592 56.100 -0.173 0.000 0.925 33 R CB -0.245 30.084 30.300 0.049 0.000 0.850 33 R HN 0.735 nan 8.270 nan 0.000 0.431 34 D N 0.365 120.708 120.400 -0.095 0.000 2.220 34 D HA -0.174 4.466 4.640 0.000 0.000 0.198 34 D C 1.079 177.307 176.300 -0.119 0.000 1.001 34 D CA 1.417 55.294 54.000 -0.205 0.000 0.875 34 D CB -0.310 40.126 40.800 -0.606 0.000 0.921 34 D HN 0.329 nan 8.370 nan 0.000 0.454 35 D N -1.433 118.943 120.400 -0.041 0.000 2.340 35 D HA 0.018 4.658 4.640 0.000 0.000 0.220 35 D C 1.190 177.425 176.300 -0.108 0.000 1.039 35 D CA 0.396 54.382 54.000 -0.024 0.000 0.866 35 D CB 0.165 40.976 40.800 0.018 0.000 0.913 35 D HN 0.114 nan 8.370 nan 0.000 0.523 36 T N 0.635 115.077 114.554 -0.187 0.000 3.040 36 T HA 0.181 4.531 4.350 0.000 0.000 0.250 36 T C 1.235 175.834 174.700 -0.170 0.000 1.058 36 T CA -0.239 61.719 62.100 -0.237 0.000 0.988 36 T CB 0.465 69.054 68.868 -0.464 0.000 0.993 36 T HN 0.137 nan 8.240 nan 0.000 0.519 37 I N 0.595 121.092 120.570 -0.121 0.000 3.246 37 I HA 0.119 4.289 4.170 0.000 0.000 0.280 37 I C 0.891 176.995 176.117 -0.022 0.000 1.239 37 I CA -0.618 60.646 61.300 -0.061 0.000 1.336 37 I CB 0.174 38.154 38.000 -0.033 0.000 1.383 37 I HN 0.082 nan 8.210 nan 0.000 0.617 38 H N 2.629 121.663 119.070 -0.060 0.000 2.767 38 H HA 0.175 4.731 4.556 0.000 0.000 0.316 38 H C -0.813 174.495 175.328 -0.034 0.000 1.059 38 H CA -0.335 55.686 56.048 -0.044 0.000 1.461 38 H CB 0.694 30.436 29.762 -0.034 0.000 1.475 38 H HN 0.508 nan 8.280 nan 0.000 0.531 39 E N 4.042 124.340 120.200 0.164 0.000 1.865 39 E HA 0.080 4.430 4.350 0.000 0.000 0.269 39 E C -0.023 176.718 176.600 0.234 0.000 1.177 39 E CA -0.257 56.225 56.400 0.138 0.000 0.932 39 E CB 0.187 29.909 29.700 0.036 0.000 1.066 39 E HN 0.452 nan 8.360 nan 0.000 0.405 40 N N 1.289 120.081 118.700 0.153 0.000 2.815 40 N HA 0.157 4.897 4.740 0.000 0.000 0.315 40 N C 0.390 175.922 175.510 0.036 0.000 1.320 40 N CA -0.710 52.379 53.050 0.066 0.000 0.846 40 N CB 1.054 39.517 38.487 -0.041 0.000 1.344 40 N HN 0.060 nan 8.380 nan 0.000 0.593 41 D N -0.076 120.333 120.400 0.015 0.000 2.133 41 D HA -0.177 4.463 4.640 0.000 0.000 0.192 41 D C 0.652 176.961 176.300 0.016 0.000 1.001 41 D CA 1.633 55.641 54.000 0.013 0.000 0.844 41 D CB -0.118 40.685 40.800 0.004 0.000 0.944 41 D HN 0.536 nan 8.370 nan 0.000 0.447 42 D N 0.037 120.443 120.400 0.010 0.000 2.084 42 D HA -0.081 4.559 4.640 0.000 0.000 0.196 42 D C 2.405 178.721 176.300 0.026 0.000 0.985 42 D CA 0.376 54.386 54.000 0.016 0.000 0.826 42 D CB -0.516 40.289 40.800 0.009 0.000 0.978 42 D HN 0.012 nan 8.370 nan 0.000 0.456 43 V N 1.600 121.530 119.914 0.027 0.000 2.278 43 V HA -0.283 3.837 4.120 0.000 0.000 0.251 43 V C 2.404 178.525 176.094 0.044 0.000 1.062 43 V CA 1.581 63.901 62.300 0.034 0.000 1.038 43 V CB -0.388 31.458 31.823 0.038 0.000 0.646 43 V HN 0.171 nan 8.190 nan 0.000 0.447 44 K N -0.176 120.250 120.400 0.044 0.000 2.015 44 K HA -0.271 4.049 4.320 0.000 0.000 0.216 44 K C 2.165 178.791 176.600 0.043 0.000 1.052 44 K CA 2.104 58.419 56.287 0.047 0.000 0.937 44 K CB -0.599 31.924 32.500 0.038 0.000 0.719 44 K HN 0.492 nan 8.250 nan 0.000 0.446 45 E N 0.796 121.016 120.200 0.034 0.000 2.058 45 E HA -0.150 4.200 4.350 0.000 0.000 0.194 45 E C 1.795 178.418 176.600 0.038 0.000 0.997 45 E CA 1.748 58.166 56.400 0.029 0.000 0.801 45 E CB -0.371 29.345 29.700 0.027 0.000 0.746 45 E HN 0.267 nan 8.360 nan 0.000 0.450 46 A N 0.964 123.817 122.820 0.055 0.000 1.859 46 A HA -0.210 4.110 4.320 0.000 0.000 0.217 46 A C 2.477 180.084 177.584 0.039 0.000 1.198 46 A CA 1.952 54.038 52.037 0.082 0.000 0.629 46 A CB -1.016 18.041 19.000 0.093 0.000 0.830 46 A HN 0.381 nan 8.150 nan 0.000 0.446 47 I N -1.162 119.445 120.570 0.062 0.000 2.248 47 I HA -0.275 3.895 4.170 0.000 0.000 0.248 47 I C 2.460 178.636 176.117 0.098 0.000 1.107 47 I CA 1.330 62.697 61.300 0.111 0.000 1.373 47 I CB -0.392 37.696 38.000 0.147 0.000 1.055 47 I HN 0.176 nan 8.210 nan 0.000 0.418 48 R N 0.945 121.462 120.500 0.028 0.000 2.285 48 R HA -0.013 4.327 4.340 0.000 0.000 0.213 48 R C 1.607 177.849 176.300 -0.096 0.000 1.068 48 R CA 0.706 56.778 56.100 -0.047 0.000 1.004 48 R CB -0.458 29.824 30.300 -0.029 0.000 0.873 48 R HN 0.389 nan 8.270 nan 0.000 0.467 49 R N 0.049 120.484 120.500 -0.108 0.000 2.393 49 R HA 0.236 4.576 4.340 0.000 0.000 0.244 49 R C 0.030 176.091 176.300 -0.399 0.000 0.920 49 R CA -0.101 55.905 56.100 -0.157 0.000 1.076 49 R CB 0.350 30.633 30.300 -0.029 0.000 1.119 49 R HN 0.051 nan 8.270 nan 0.000 0.524 50 L N 2.700 123.719 121.223 -0.341 0.000 2.371 50 L HA 0.332 4.672 4.340 0.000 0.000 0.272 50 L C -2.044 174.719 176.870 -0.177 0.000 1.124 50 L CA -2.036 52.569 54.840 -0.392 0.000 0.816 50 L CB 0.225 42.241 42.059 -0.072 0.000 1.129 50 L HN -0.293 nan 8.230 nan 0.000 0.448 51 P HA 0.053 nan 4.420 nan 0.000 0.270 51 P C 0.462 177.762 177.300 -0.001 0.000 1.223 51 P CA -0.236 62.845 63.100 -0.030 0.000 0.785 51 P CB 0.890 32.606 31.700 0.027 0.000 0.923 52 E N 1.887 122.083 120.200 -0.008 0.000 2.049 52 E HA -0.301 4.050 4.350 0.000 0.000 0.198 52 E C 1.538 178.172 176.600 0.057 0.000 1.007 52 E CA 2.529 58.941 56.400 0.020 0.000 0.809 52 E CB -0.639 29.060 29.700 -0.001 0.000 0.749 52 E HN 0.602 nan 8.360 nan 0.000 0.450 53 N N -0.118 118.598 118.700 0.026 0.000 2.018 53 N HA -0.224 4.516 4.740 0.000 0.000 0.196 53 N C 1.667 177.173 175.510 -0.007 0.000 1.043 53 N CA 1.503 54.560 53.050 0.011 0.000 0.856 53 N CB -0.718 37.768 38.487 -0.002 0.000 1.042 53 N HN 0.065 nan 8.380 nan 0.000 0.423 54 L N -0.436 120.771 121.223 -0.027 0.000 1.997 54 L HA -0.200 4.140 4.340 0.000 0.000 0.216 54 L C 2.366 179.170 176.870 -0.111 0.000 1.074 54 L CA 1.636 56.403 54.840 -0.123 0.000 0.763 54 L CB -1.314 40.705 42.059 -0.067 0.000 0.890 54 L HN 0.327 nan 8.230 nan 0.000 0.434 55 Y N 0.327 120.560 120.300 -0.112 0.000 2.200 55 Y HA -0.219 4.331 4.550 0.000 0.000 0.290 55 Y C 2.342 178.218 175.900 -0.041 0.000 1.137 55 Y CA 1.762 59.821 58.100 -0.069 0.000 1.163 55 Y CB -0.307 38.114 38.460 -0.064 0.000 0.988 55 Y HN 0.318 nan 8.280 nan 0.000 0.518 56 D N 0.206 120.733 120.400 0.211 0.000 2.117 56 D HA -0.210 4.430 4.640 0.000 0.000 0.197 56 D C 1.818 178.120 176.300 0.003 0.000 0.987 56 D CA 1.583 55.654 54.000 0.118 0.000 0.829 56 D CB -0.491 40.378 40.800 0.115 0.000 0.961 56 D HN 0.479 nan 8.370 nan 0.000 0.460 57 D N 0.468 120.855 120.400 -0.021 0.000 2.133 57 D HA -0.199 4.441 4.640 0.000 0.000 0.192 57 D C 2.099 178.364 176.300 -0.059 0.000 1.001 57 D CA 0.882 54.865 54.000 -0.027 0.000 0.844 57 D CB -0.004 40.737 40.800 -0.100 0.000 0.944 57 D HN 0.192 nan 8.370 nan 0.000 0.447 58 R N 0.691 121.088 120.500 -0.172 0.000 2.073 58 R HA -0.130 4.210 4.340 0.000 0.000 0.234 58 R C 2.453 178.656 176.300 -0.162 0.000 1.134 58 R CA 1.200 57.209 56.100 -0.151 0.000 0.952 58 R CB -0.193 30.002 30.300 -0.175 0.000 0.850 58 R HN 0.013 nan 8.270 nan 0.000 0.433 59 V N 0.773 120.540 119.914 -0.245 0.000 2.380 59 V HA -0.268 3.852 4.120 0.000 0.000 0.251 59 V C 2.094 178.152 176.094 -0.059 0.000 1.063 59 V CA 1.965 64.168 62.300 -0.161 0.000 1.055 59 V CB -0.817 30.935 31.823 -0.118 0.000 0.657 59 V HN 0.316 nan 8.190 nan 0.000 0.455 60 F N 2.098 121.995 119.950 -0.088 0.000 2.163 60 F HA -0.096 4.431 4.527 0.000 0.000 0.297 60 F C 2.664 178.440 175.800 -0.040 0.000 1.094 60 F CA 1.718 59.688 58.000 -0.050 0.000 1.290 60 F CB -0.269 38.709 39.000 -0.036 0.000 1.017 60 F HN 0.106 nan 8.300 nan 0.000 0.483 61 R N 0.219 120.635 120.500 -0.140 0.000 2.092 61 R HA -0.083 4.257 4.340 0.000 0.000 0.231 61 R C 2.096 178.266 176.300 -0.216 0.000 1.119 61 R CA 2.037 58.036 56.100 -0.169 0.000 0.970 61 R CB -1.199 29.096 30.300 -0.010 0.000 0.864 61 R HN 0.331 nan 8.270 nan 0.000 0.440 62 I N 1.505 121.967 120.570 -0.180 0.000 2.493 62 I HA -0.159 4.011 4.170 0.000 0.000 0.254 62 I C 2.548 178.541 176.117 -0.208 0.000 1.160 62 I CA 1.127 62.329 61.300 -0.162 0.000 1.445 62 I CB -0.120 37.803 38.000 -0.127 0.000 1.086 62 I HN 0.135 nan 8.210 nan 0.000 0.433 63 K N 1.251 121.474 120.400 -0.294 0.000 2.097 63 K HA -0.164 4.156 4.320 0.000 0.000 0.205 63 K C 2.291 178.654 176.600 -0.394 0.000 1.050 63 K CA 1.251 57.348 56.287 -0.317 0.000 0.938 63 K CB -0.079 32.236 32.500 -0.308 0.000 0.718 63 K HN 0.070 nan 8.250 nan 0.000 0.442 64 R N -0.354 119.790 120.500 -0.593 0.000 2.066 64 R HA -0.036 4.304 4.340 0.000 0.000 0.232 64 R C 2.090 178.265 176.300 -0.208 0.000 1.131 64 R CA 1.414 57.260 56.100 -0.423 0.000 0.955 64 R CB -0.331 29.711 30.300 -0.430 0.000 0.851 64 R HN 0.283 nan 8.270 nan 0.000 0.432 65 A N 0.778 123.488 122.820 -0.183 0.000 1.872 65 A HA -0.066 4.254 4.320 0.000 0.000 0.214 65 A C 2.153 179.673 177.584 -0.107 0.000 1.187 65 A CA 0.983 52.948 52.037 -0.120 0.000 0.614 65 A CB -0.473 18.467 19.000 -0.100 0.000 0.826 65 A HN 0.314 nan 8.150 nan 0.000 0.442 66 L N -0.399 120.754 121.223 -0.117 0.000 2.093 66 L HA -0.184 4.156 4.340 0.000 0.000 0.208 66 L C 2.327 179.148 176.870 -0.083 0.000 1.085 66 L CA 1.587 56.371 54.840 -0.093 0.000 0.755 66 L CB -0.629 41.377 42.059 -0.089 0.000 0.904 66 L HN 0.490 nan 8.230 nan 0.000 0.435 67 D N 0.600 120.941 120.400 -0.099 0.000 2.106 67 D HA -0.234 4.406 4.640 0.000 0.000 0.191 67 D C 2.176 178.443 176.300 -0.055 0.000 0.997 67 D CA 1.642 55.598 54.000 -0.073 0.000 0.834 67 D CB -0.064 40.689 40.800 -0.079 0.000 0.956 67 D HN 0.197 nan 8.370 nan 0.000 0.448 68 L N -0.018 121.170 121.223 -0.060 0.000 2.093 68 L HA -0.113 4.227 4.340 0.000 0.000 0.208 68 L C 2.611 179.453 176.870 -0.047 0.000 1.085 68 L CA 1.301 56.114 54.840 -0.045 0.000 0.755 68 L CB -0.599 41.432 42.059 -0.046 0.000 0.904 68 L HN 0.124 nan 8.230 nan 0.000 0.435 69 S N -0.218 115.448 115.700 -0.057 0.000 2.447 69 S HA -0.208 4.262 4.470 0.000 0.000 0.233 69 S C 2.024 176.598 174.600 -0.043 0.000 1.006 69 S CA 0.935 59.103 58.200 -0.054 0.000 0.957 69 S CB -0.240 62.924 63.200 -0.061 0.000 0.773 69 S HN 0.440 nan 8.310 nan 0.000 0.507 70 M N 0.345 119.921 119.600 -0.041 0.000 2.254 70 M HA 0.089 4.569 4.480 0.000 0.000 0.265 70 M C 1.889 178.174 176.300 -0.025 0.000 1.066 70 M CA 1.305 56.585 55.300 -0.032 0.000 1.123 70 M CB -0.193 32.389 32.600 -0.031 0.000 1.388 70 M HN 0.287 nan 8.290 nan 0.000 0.425 71 R N -0.114 120.372 120.500 -0.024 0.000 2.362 71 R HA 0.086 4.426 4.340 0.000 0.000 0.227 71 R C -0.025 176.267 176.300 -0.014 0.000 0.905 71 R CA 0.001 56.092 56.100 -0.015 0.000 1.067 71 R CB 0.509 30.803 30.300 -0.010 0.000 1.078 71 R HN 0.424 nan 8.270 nan 0.000 0.516 72 Q N 0.588 120.375 119.800 -0.022 0.000 2.475 72 Q HA -0.209 4.131 4.340 0.000 0.000 0.280 72 Q C -0.952 175.040 176.000 -0.014 0.000 1.234 72 Q CA 1.250 57.040 55.803 -0.022 0.000 0.873 72 Q CB -1.740 26.987 28.738 -0.018 0.000 1.256 72 Q HN 0.527 nan 8.270 nan 0.000 0.475 73 Q N -0.218 119.576 119.800 -0.010 0.000 2.365 73 Q HA 0.721 5.061 4.340 0.000 0.000 0.269 73 Q C -0.044 175.963 176.000 0.012 0.000 1.061 73 Q CA -0.681 55.127 55.803 0.009 0.000 0.816 73 Q CB 2.499 31.247 28.738 0.018 0.000 1.325 73 Q HN 0.358 nan 8.270 nan 0.000 0.446 74 I N 1.677 122.272 120.570 0.043 0.000 2.566 74 I HA 0.199 4.369 4.170 0.000 0.000 0.303 74 I C -0.681 175.540 176.117 0.172 0.000 0.983 74 I CA -0.892 60.443 61.300 0.058 0.000 1.235 74 I CB 0.878 38.931 38.000 0.089 0.000 1.386 74 I HN 0.459 nan 8.210 nan 0.000 0.494 75 L N 7.703 129.066 121.223 0.233 0.000 2.464 75 L HA 0.338 4.678 4.340 0.000 0.000 0.264 75 L C -2.142 175.091 176.870 0.606 0.000 1.199 75 L CA -1.587 53.482 54.840 0.383 0.000 0.818 75 L CB -0.553 41.757 42.059 0.418 0.000 1.102 75 L HN 0.403 nan 8.230 nan 0.000 0.473 76 P HA -0.027 nan 4.420 nan 0.000 0.263 76 P C 0.010 176.922 177.300 -0.647 0.000 1.175 76 P CA 0.172 63.238 63.100 -0.057 0.000 0.761 76 P CB 0.270 31.933 31.700 -0.062 0.000 0.794 77 K N 3.130 122.924 120.400 -1.009 0.000 2.144 77 K HA -0.295 4.025 4.320 0.000 0.000 0.209 77 K C 1.662 177.747 176.600 -0.859 0.000 1.047 77 K CA 1.804 57.228 56.287 -1.439 0.000 0.927 77 K CB -0.473 31.548 32.500 -0.797 0.000 0.716 77 K HN 0.413 nan 8.250 nan 0.000 0.454 78 E N 1.063 120.991 120.200 -0.452 0.000 2.077 78 E HA -0.197 4.153 4.350 0.000 0.000 0.193 78 E C 1.347 177.859 176.600 -0.147 0.000 0.989 78 E CA 1.041 57.302 56.400 -0.232 0.000 0.800 78 E CB 0.156 29.775 29.700 -0.134 0.000 0.746 78 E HN 0.386 nan 8.360 nan 0.000 0.452 79 Q N -0.100 119.631 119.800 -0.114 0.000 2.375 79 Q HA 0.051 4.391 4.340 0.000 0.000 0.316 79 Q C -1.461 174.754 176.000 0.358 0.000 0.927 79 Q CA -0.463 55.400 55.803 0.099 0.000 1.029 79 Q CB 0.287 29.099 28.738 0.124 0.000 1.202 79 Q HN 0.096 nan 8.270 nan 0.000 0.431 80 W N 0.062 121.375 121.300 0.022 0.000 2.627 80 W HA 0.341 5.001 4.660 0.000 0.000 0.339 80 W C 0.016 176.564 176.519 0.049 0.000 1.058 80 W CA -1.359 56.000 57.345 0.023 0.000 1.223 80 W CB 1.141 30.602 29.460 0.001 0.000 1.389 80 W HN -0.119 nan 8.180 nan 0.000 0.541 81 T N 3.465 118.182 114.554 0.271 0.000 2.888 81 T HA 0.107 4.457 4.350 0.000 0.000 0.301 81 T C 0.143 175.010 174.700 0.277 0.000 1.001 81 T CA -0.054 62.189 62.100 0.239 0.000 1.147 81 T CB 0.235 69.242 68.868 0.233 0.000 0.931 81 T HN 0.014 nan 8.240 nan 0.000 0.541 82 K N 2.778 123.302 120.400 0.206 0.000 2.253 82 K HA 0.134 4.454 4.320 0.000 0.000 0.277 82 K C 0.659 177.290 176.600 0.052 0.000 1.053 82 K CA -0.568 55.812 56.287 0.155 0.000 0.892 82 K CB 0.877 33.444 32.500 0.112 0.000 1.102 82 K HN 0.650 nan 8.250 nan 0.000 0.469 83 Y N 3.680 123.847 120.300 -0.222 0.000 2.133 83 Y HA -0.380 4.170 4.550 0.000 0.000 0.279 83 Y C 1.217 176.943 175.900 -0.291 0.000 1.209 83 Y CA 2.174 59.911 58.100 -0.605 0.000 1.152 83 Y CB 0.148 38.230 38.460 -0.630 0.000 0.961 83 Y HN 0.653 nan 8.280 nan 0.000 0.512 84 E N 0.605 120.717 120.200 -0.146 0.000 2.160 84 E HA -0.196 4.154 4.350 0.000 0.000 0.195 84 E C 0.428 176.904 176.600 -0.207 0.000 0.991 84 E CA 1.677 57.969 56.400 -0.180 0.000 0.810 84 E CB -0.280 29.413 29.700 -0.011 0.000 0.742 84 E HN 0.675 nan 8.360 nan 0.000 0.466 85 E N 1.743 121.865 120.200 -0.130 0.000 1.964 85 E HA 0.084 4.434 4.350 0.000 0.000 0.264 85 E C -0.747 175.807 176.600 -0.077 0.000 1.120 85 E CA -0.207 56.149 56.400 -0.073 0.000 1.061 85 E CB -0.030 29.672 29.700 0.004 0.000 1.190 85 E HN 0.035 nan 8.360 nan 0.000 0.459 86 D N 2.814 123.123 120.400 -0.151 0.000 2.524 86 D HA 0.023 4.663 4.640 0.000 0.000 0.222 86 D C -0.458 175.842 176.300 -0.000 0.000 1.142 86 D CA -0.815 53.127 54.000 -0.097 0.000 0.973 86 D CB 0.251 40.906 40.800 -0.241 0.000 1.025 86 D HN -0.023 nan 8.370 nan 0.000 0.519 87 K N 1.644 122.099 120.400 0.092 0.000 2.278 87 K HA 0.175 4.495 4.320 0.000 0.000 0.289 87 K C -0.211 176.494 176.600 0.174 0.000 1.080 87 K CA -0.175 56.214 56.287 0.170 0.000 0.934 87 K CB 0.046 32.688 32.500 0.238 0.000 1.093 87 K HN 0.035 nan 8.250 nan 0.000 0.459 88 S N 4.825 120.562 115.700 0.062 0.000 2.994 88 S HA 0.027 4.497 4.470 0.000 0.000 0.247 88 S C 0.409 174.965 174.600 -0.074 0.000 1.323 88 S CA -0.582 57.588 58.200 -0.050 0.000 1.246 88 S CB -0.573 62.604 63.200 -0.038 0.000 0.994 88 S HN 0.721 nan 8.310 nan 0.000 0.484 89 Y N -0.683 119.661 120.300 0.073 0.000 2.421 89 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 89 Y C 1.688 177.720 175.900 0.220 0.000 1.136 89 Y CA 0.399 58.574 58.100 0.125 0.000 1.255 89 Y CB -0.365 38.171 38.460 0.127 0.000 0.991 89 Y HN 0.361 nan 8.280 nan 0.000 0.552 90 L N 1.273 122.185 121.223 -0.519 0.000 2.179 90 L HA -0.021 4.319 4.340 0.000 0.000 0.208 90 L C 2.019 178.883 176.870 -0.009 0.000 1.096 90 L CA 1.186 55.926 54.840 -0.167 0.000 0.779 90 L CB -0.850 40.950 42.059 -0.433 0.000 0.922 90 L HN 0.317 nan 8.230 nan 0.000 0.443 91 E N -0.026 120.121 120.200 -0.088 0.000 2.070 91 E HA -0.234 4.116 4.350 0.000 0.000 0.197 91 E C -0.452 176.125 176.600 -0.039 0.000 1.004 91 E CA 1.652 58.019 56.400 -0.054 0.000 0.805 91 E CB -1.257 28.406 29.700 -0.061 0.000 0.744 91 E HN 0.437 nan 8.360 nan 0.000 0.451 92 P HA -0.205 nan 4.420 nan 0.000 0.211 92 P C 1.049 178.244 177.300 -0.176 0.000 1.181 92 P CA 1.455 64.444 63.100 -0.185 0.000 0.929 92 P CB -0.228 31.254 31.700 -0.363 0.000 0.789 93 Y N -1.083 119.228 120.300 0.018 0.000 2.053 93 Y HA -0.203 4.347 4.550 0.000 0.000 0.277 93 Y C 2.399 178.304 175.900 0.008 0.000 1.159 93 Y CA 1.072 59.186 58.100 0.024 0.000 1.125 93 Y CB -1.682 36.808 38.460 0.051 0.000 0.969 93 Y HN -0.139 nan 8.280 nan 0.000 0.492 94 L N 0.647 121.963 121.223 0.155 0.000 1.990 94 L HA -0.265 4.075 4.340 0.000 0.000 0.213 94 L C 2.011 178.902 176.870 0.036 0.000 1.072 94 L CA 1.851 56.733 54.840 0.070 0.000 0.755 94 L CB -1.011 41.065 42.059 0.029 0.000 0.889 94 L HN 0.200 nan 8.230 nan 0.000 0.432 95 K N -0.689 119.717 120.400 0.011 0.000 1.980 95 K HA -0.223 4.097 4.320 0.000 0.000 0.223 95 K C 1.842 178.446 176.600 0.007 0.000 1.052 95 K CA 1.826 58.112 56.287 -0.002 0.000 0.974 95 K CB -0.546 31.942 32.500 -0.019 0.000 0.734 95 K HN 0.294 nan 8.250 nan 0.000 0.447 96 E N 0.916 121.119 120.200 0.004 0.000 2.055 96 E HA -0.244 4.106 4.350 0.000 0.000 0.209 96 E C 2.261 178.875 176.600 0.022 0.000 1.036 96 E CA 1.427 57.833 56.400 0.011 0.000 0.849 96 E CB -1.029 28.678 29.700 0.012 0.000 0.767 96 E HN 0.110 nan 8.360 nan 0.000 0.461 97 V N 2.576 122.513 119.914 0.039 0.000 2.233 97 V HA -0.357 3.763 4.120 0.000 0.000 0.256 97 V C 2.515 178.622 176.094 0.022 0.000 1.069 97 V CA 2.498 64.820 62.300 0.036 0.000 1.054 97 V CB -0.782 31.070 31.823 0.049 0.000 0.664 97 V HN 0.251 nan 8.190 nan 0.000 0.453 98 I N -0.636 119.945 120.570 0.018 0.000 2.113 98 I HA -0.357 3.813 4.170 0.000 0.000 0.242 98 I C 2.605 178.729 176.117 0.012 0.000 1.064 98 I CA 2.553 63.860 61.300 0.012 0.000 1.320 98 I CB -1.165 36.839 38.000 0.007 0.000 1.028 98 I HN 0.313 nan 8.210 nan 0.000 0.406 99 R N 1.062 121.569 120.500 0.011 0.000 2.119 99 R HA -0.215 4.125 4.340 0.000 0.000 0.246 99 R C 2.327 178.635 176.300 0.014 0.000 1.146 99 R CA 2.153 58.260 56.100 0.011 0.000 0.962 99 R CB -0.081 30.223 30.300 0.007 0.000 0.863 99 R HN 0.577 nan 8.270 nan 0.000 0.442 100 E N -0.598 119.608 120.200 0.011 0.000 2.107 100 E HA -0.205 4.145 4.350 0.000 0.000 0.191 100 E C 2.106 178.711 176.600 0.009 0.000 0.982 100 E CA 0.623 57.027 56.400 0.006 0.000 0.809 100 E CB -0.230 29.471 29.700 0.001 0.000 0.756 100 E HN 0.317 nan 8.360 nan 0.000 0.459 101 R N 1.717 122.224 120.500 0.013 0.000 2.070 101 R HA -0.122 4.218 4.340 0.000 0.000 0.232 101 R C 2.268 178.584 176.300 0.026 0.000 1.138 101 R CA 1.485 57.594 56.100 0.015 0.000 0.936 101 R CB 0.037 30.345 30.300 0.013 0.000 0.839 101 R HN -0.009 nan 8.270 nan 0.000 0.429 102 K N 0.497 120.912 120.400 0.025 0.000 2.034 102 K HA -0.281 4.039 4.320 0.000 0.000 0.214 102 K C 2.071 178.702 176.600 0.050 0.000 1.051 102 K CA 2.168 58.474 56.287 0.032 0.000 0.931 102 K CB -0.356 32.159 32.500 0.025 0.000 0.715 102 K HN 0.422 nan 8.250 nan 0.000 0.446 103 E N 1.251 121.482 120.200 0.051 0.000 2.049 103 E HA -0.246 4.104 4.350 0.000 0.000 0.198 103 E C 2.176 178.844 176.600 0.114 0.000 1.007 103 E CA 1.391 57.840 56.400 0.082 0.000 0.809 103 E CB -0.053 29.682 29.700 0.059 0.000 0.749 103 E HN 0.180 nan 8.360 nan 0.000 0.450 104 R N 0.048 120.588 120.500 0.067 0.000 2.105 104 R HA -0.160 4.180 4.340 0.000 0.000 0.239 104 R C 2.350 178.716 176.300 0.110 0.000 1.135 104 R CA 1.813 57.953 56.100 0.068 0.000 0.967 104 R CB -0.097 30.212 30.300 0.016 0.000 0.861 104 R HN 0.339 nan 8.270 nan 0.000 0.442 105 E N -0.127 120.122 120.200 0.082 0.000 2.028 105 E HA -0.219 4.131 4.350 0.000 0.000 0.191 105 E C 1.839 178.497 176.600 0.097 0.000 0.988 105 E CA 1.331 57.776 56.400 0.075 0.000 0.799 105 E CB 0.053 29.782 29.700 0.047 0.000 0.755 105 E HN 0.180 nan 8.360 nan 0.000 0.447 106 E N -0.156 120.105 120.200 0.101 0.000 2.085 106 E HA -0.203 4.147 4.350 0.000 0.000 0.194 106 E C 1.409 178.082 176.600 0.122 0.000 0.994 106 E CA 1.147 57.601 56.400 0.089 0.000 0.801 106 E CB -0.270 29.474 29.700 0.074 0.000 0.743 106 E HN 0.338 nan 8.360 nan 0.000 0.453 107 W N -0.052 121.248 121.300 -0.001 0.000 2.538 107 W HA -0.050 4.610 4.660 -0.000 0.000 0.254 107 W C 1.538 178.057 176.519 -0.000 0.000 1.249 107 W CA 1.298 58.643 57.345 -0.000 0.000 1.253 107 W CB 0.077 29.537 29.460 0.000 0.000 1.130 107 W HN 0.149 nan 8.180 nan 0.000 0.618 108 A N -0.635 122.311 122.820 0.211 0.000 2.308 108 A HA 0.060 4.380 4.320 0.000 0.000 0.217 108 A C 1.878 179.485 177.584 0.039 0.000 1.216 108 A CA 0.128 52.249 52.037 0.140 0.000 0.864 108 A CB -0.201 18.880 19.000 0.134 0.000 0.902 108 A HN 0.007 nan 8.150 nan 0.000 0.499 109 K N 1.161 121.558 120.400 -0.004 0.000 1.965 109 K HA 0.019 4.339 4.320 0.000 0.000 0.214 109 K C 0.362 176.925 176.600 -0.063 0.000 1.042 109 K CA 1.305 57.574 56.287 -0.031 0.000 0.950 109 K CB -0.351 32.127 32.500 -0.037 0.000 0.733 109 K HN 0.644 nan 8.250 nan 0.000 0.441 110 K N 0.000 120.329 120.400 -0.118 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 110 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543