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 3llr_1_B DATA FIRST_RESID 8 DATA SEQUENCE PEYEDGRGFG IGELVWGKLR GFSWWPGRIV SWWMTGRSRA AEGTRWVMWF DATA SEQUENCE GDGKFSVVCV EKLMPLSSFC SAFHQATYNK QPMYRKAIYE VLQVASSRAG DATA SEQUENCE KLFPXXXXXX XXXXXXAVEV QNKPMIEWAL GGFQPSGPKG LEPP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.327 177.300 0.045 0.000 1.155 8 P CA 0.000 63.139 63.100 0.065 0.000 0.800 8 P CB 0.000 nan 31.700 nan 0.000 0.726 9 E N 0.682 120.886 120.200 0.006 0.000 2.248 9 E HA 0.638 4.988 4.350 0.001 0.000 0.267 9 E C -0.393 176.148 176.600 -0.098 0.000 0.877 9 E CA -0.631 55.678 56.400 -0.152 0.000 0.759 9 E CB 1.024 30.537 29.700 -0.311 0.000 1.182 9 E HN 0.641 nan 8.360 nan 0.000 0.418 10 Y N 0.936 121.293 120.300 0.096 0.000 3.568 10 Y HA -0.217 4.333 4.550 0.001 0.000 0.220 10 Y C -0.221 175.719 175.900 0.066 0.000 1.319 10 Y CA 0.180 58.327 58.100 0.079 0.000 1.629 10 Y CB -1.208 37.306 38.460 0.089 0.000 1.515 10 Y HN 0.626 nan 8.280 nan 0.000 0.613 11 E N 1.577 121.878 120.200 0.169 0.000 2.427 11 E HA 0.073 4.423 4.350 0.001 0.000 0.259 11 E C 0.259 176.915 176.600 0.094 0.000 1.267 11 E CA 0.074 56.542 56.400 0.114 0.000 1.425 11 E CB 0.121 29.868 29.700 0.079 0.000 1.482 11 E HN 0.451 nan 8.360 nan 0.000 0.460 12 D N -0.308 120.155 120.400 0.104 0.000 2.503 12 D HA 0.107 4.748 4.640 0.001 0.000 0.218 12 D C 1.145 177.485 176.300 0.067 0.000 1.183 12 D CA -0.090 53.957 54.000 0.079 0.000 0.827 12 D CB 0.451 41.301 40.800 0.084 0.000 1.034 12 D HN 0.267 nan 8.370 nan 0.000 0.510 13 G N 1.329 110.169 108.800 0.067 0.000 2.153 13 G HA2 -0.333 3.627 3.960 0.001 0.000 0.252 13 G HA3 -0.333 3.627 3.960 0.001 0.000 0.252 13 G C 0.927 175.858 174.900 0.052 0.000 0.994 13 G CA 0.179 45.309 45.100 0.051 0.000 0.698 13 G HN 0.324 nan 8.290 nan 0.000 0.521 14 R N 0.013 120.557 120.500 0.073 0.000 2.432 14 R HA 0.411 4.751 4.340 0.001 0.000 0.260 14 R C 1.703 178.069 176.300 0.109 0.000 0.935 14 R CA 0.885 57.042 56.100 0.095 0.000 1.080 14 R CB -0.158 30.209 30.300 0.112 0.000 1.155 14 R HN 1.527 nan 8.270 nan 0.000 0.531 15 G N 1.450 110.278 108.800 0.046 0.000 2.528 15 G HA2 -0.339 3.621 3.960 0.001 0.000 0.262 15 G HA3 -0.339 3.621 3.960 0.001 0.000 0.262 15 G C -0.039 174.882 174.900 0.035 0.000 1.200 15 G CA -0.134 44.938 45.100 -0.047 0.000 0.951 15 G HN 0.279 nan 8.290 nan 0.000 0.566 16 F N 0.250 120.182 119.950 -0.029 0.000 2.829 16 F HA -0.089 4.438 4.527 0.001 0.000 0.237 16 F C 1.816 177.556 175.800 -0.101 0.000 1.017 16 F CA 1.193 59.153 58.000 -0.067 0.000 0.882 16 F CB -1.546 37.393 39.000 -0.100 0.000 0.795 16 F HN 1.269 nan 8.300 nan 0.000 0.848 17 G N 0.462 109.309 108.800 0.079 0.000 2.651 17 G HA2 0.481 4.442 3.960 0.001 0.000 0.260 17 G HA3 0.481 4.442 3.960 0.001 0.000 0.260 17 G C 0.163 175.149 174.900 0.144 0.000 1.216 17 G CA -0.952 44.229 45.100 0.134 0.000 0.913 17 G HN 0.369 nan 8.290 nan 0.000 0.535 18 I N 0.869 121.568 120.570 0.214 0.000 2.741 18 I HA 0.185 4.355 4.170 0.001 0.000 0.288 18 I C 1.566 177.742 176.117 0.098 0.000 1.192 18 I CA 1.909 63.308 61.300 0.165 0.000 1.426 18 I CB 0.503 38.588 38.000 0.142 0.000 1.367 18 I HN 0.901 nan 8.210 nan 0.000 0.563 19 G N 3.982 112.828 108.800 0.078 0.000 2.194 19 G HA2 -0.219 3.741 3.960 0.001 0.000 0.236 19 G HA3 -0.219 3.741 3.960 0.001 0.000 0.236 19 G C 0.126 175.070 174.900 0.074 0.000 0.987 19 G CA -0.470 44.672 45.100 0.069 0.000 0.635 19 G HN 0.644 nan 8.290 nan 0.000 0.520 20 E N 0.658 120.905 120.200 0.078 0.000 2.344 20 E HA 0.418 4.768 4.350 0.001 0.000 0.270 20 E C 0.598 177.263 176.600 0.107 0.000 1.021 20 E CA -0.251 56.198 56.400 0.083 0.000 0.887 20 E CB 0.761 30.517 29.700 0.093 0.000 0.997 20 E HN 0.396 nan 8.360 nan 0.000 0.429 21 L N 3.980 125.263 121.223 0.100 0.000 2.331 21 L HA 0.285 4.625 4.340 0.001 0.000 0.278 21 L C 0.131 177.071 176.870 0.117 0.000 1.106 21 L CA -0.502 54.410 54.840 0.121 0.000 0.824 21 L CB 0.372 42.485 42.059 0.089 0.000 1.142 21 L HN 0.325 nan 8.230 nan 0.000 0.443 22 V N -0.741 119.240 119.914 0.111 0.000 3.130 22 V HA 0.572 4.692 4.120 0.001 0.000 0.310 22 V C -1.435 174.722 176.094 0.104 0.000 1.158 22 V CA -1.036 61.370 62.300 0.175 0.000 1.029 22 V CB 1.884 33.827 31.823 0.199 0.000 1.057 22 V HN 0.671 nan 8.190 nan 0.000 0.436 23 W N 0.596 122.085 121.300 0.314 0.000 2.433 23 W HA 0.807 5.467 4.660 0.000 0.000 0.315 23 W C 0.542 177.446 176.519 0.642 0.000 1.087 23 W CA -0.092 57.531 57.345 0.462 0.000 1.205 23 W CB 2.075 31.720 29.460 0.308 0.000 1.288 23 W HN 1.045 nan 8.180 nan 0.000 0.504 24 G N 3.075 112.486 108.800 1.017 0.000 2.495 24 G HA2 0.525 4.485 3.960 0.001 0.000 0.318 24 G HA3 0.525 4.485 3.960 0.001 0.000 0.318 24 G C -1.491 173.697 174.900 0.480 0.000 1.257 24 G CA -0.815 44.765 45.100 0.800 0.000 0.962 24 G HN 0.162 nan 8.290 nan 0.000 0.483 25 K N 1.697 122.059 120.400 -0.063 0.000 2.358 25 K HA 0.522 4.843 4.320 0.001 0.000 0.260 25 K C -1.281 175.184 176.600 -0.225 0.000 0.956 25 K CA -0.687 55.271 56.287 -0.549 0.000 0.834 25 K CB 1.742 33.384 32.500 -1.430 0.000 1.102 25 K HN 0.257 nan 8.250 nan 0.000 0.431 26 L N 2.887 124.010 121.223 -0.167 0.000 2.334 26 L HA 0.454 4.794 4.340 0.001 0.000 0.276 26 L C 0.528 177.405 176.870 0.013 0.000 1.014 26 L CA -0.638 54.172 54.840 -0.049 0.000 0.815 26 L CB 1.341 43.358 42.059 -0.070 0.000 1.268 26 L HN 0.384 nan 8.230 nan 0.000 0.428 27 R N 1.637 122.135 120.500 -0.004 0.000 2.502 27 R HA 0.241 4.581 4.340 0.001 0.000 0.292 27 R C 0.924 177.165 176.300 -0.098 0.000 0.998 27 R CA 1.225 57.290 56.100 -0.058 0.000 1.056 27 R CB -0.112 30.154 30.300 -0.056 0.000 0.939 27 R HN 0.897 nan 8.270 nan 0.000 0.411 28 G N 3.088 111.759 108.800 -0.215 0.000 2.176 28 G HA2 -0.283 3.677 3.960 0.001 0.000 0.253 28 G HA3 -0.283 3.677 3.960 0.001 0.000 0.253 28 G C -0.261 174.247 174.900 -0.653 0.000 0.979 28 G CA 0.064 44.905 45.100 -0.431 0.000 0.641 28 G HN 0.515 nan 8.290 nan 0.000 0.530 29 F N 1.179 121.023 119.950 -0.176 0.000 2.561 29 F HA 0.724 5.252 4.527 0.001 0.000 0.321 29 F C 0.851 176.559 175.800 -0.154 0.000 1.065 29 F CA -0.686 57.217 58.000 -0.161 0.000 0.934 29 F CB 1.959 40.827 39.000 -0.220 0.000 1.215 29 F HN 0.008 nan 8.300 nan 0.000 0.471 30 S N 0.148 115.929 115.700 0.135 0.000 2.584 30 S HA 0.039 4.509 4.470 0.001 0.000 0.270 30 S C -0.806 173.953 174.600 0.265 0.000 1.346 30 S CA -0.619 57.630 58.200 0.081 0.000 1.018 30 S CB 0.271 63.493 63.200 0.037 0.000 0.899 30 S HN 0.424 nan 8.310 nan 0.000 0.542 31 W N 1.730 123.159 121.300 0.214 0.000 2.314 31 W HA 0.105 4.765 4.660 0.000 0.000 0.339 31 W C 0.288 177.260 176.519 0.755 0.000 1.293 31 W CA 0.412 57.997 57.345 0.400 0.000 1.288 31 W CB 0.300 29.873 29.460 0.187 0.000 1.186 31 W HN 0.474 nan 8.180 nan 0.000 0.566 32 W N 5.814 127.589 121.300 0.790 0.000 2.785 32 W HA 0.277 4.938 4.660 0.000 0.000 0.333 32 W C -2.487 174.344 176.519 0.521 0.000 1.062 32 W CA -2.709 54.980 57.345 0.573 0.000 1.233 32 W CB 2.016 31.533 29.460 0.095 0.000 1.413 32 W HN 0.120 nan 8.180 nan 0.000 0.489 33 P HA 0.343 nan 4.420 nan 0.000 0.276 33 P C -0.161 177.417 177.300 0.463 0.000 1.230 33 P CA 0.477 63.525 63.100 -0.086 0.000 0.776 33 P CB 1.269 32.750 31.700 -0.365 0.000 0.888 34 G N 1.865 110.843 108.800 0.297 0.000 2.663 34 G HA2 0.714 4.675 3.960 0.001 0.000 0.299 34 G HA3 0.714 4.675 3.960 0.001 0.000 0.299 34 G C -1.689 173.167 174.900 -0.074 0.000 1.372 34 G CA -0.959 44.136 45.100 -0.009 0.000 0.781 34 G HN 0.607 nan 8.290 nan 0.000 0.491 35 R N -0.738 119.582 120.500 -0.300 0.000 2.673 35 R HA 0.627 4.968 4.340 0.001 0.000 0.281 35 R C -0.922 175.308 176.300 -0.117 0.000 0.991 35 R CA -0.956 55.079 56.100 -0.108 0.000 0.896 35 R CB 1.706 31.989 30.300 -0.029 0.000 1.201 35 R HN 0.316 nan 8.270 nan 0.000 0.457 36 I N 3.803 124.356 120.570 -0.028 0.000 2.517 36 I HA 0.077 4.247 4.170 0.001 0.000 0.285 36 I C 0.816 176.957 176.117 0.040 0.000 1.106 36 I CA -0.204 61.092 61.300 -0.008 0.000 1.402 36 I CB 0.560 38.566 38.000 0.009 0.000 1.399 36 I HN 0.587 nan 8.210 nan 0.000 0.535 37 V N 3.248 123.204 119.914 0.071 0.000 3.103 37 V HA 0.651 4.772 4.120 0.001 0.000 0.318 37 V C 0.236 176.343 176.094 0.023 0.000 1.114 37 V CA -0.897 61.407 62.300 0.007 0.000 1.020 37 V CB 1.715 33.521 31.823 -0.028 0.000 1.085 37 V HN 0.731 nan 8.190 nan 0.000 0.446 38 S N 2.060 117.565 115.700 -0.325 0.000 2.585 38 S HA 0.173 4.644 4.470 0.001 0.000 0.273 38 S C 0.954 175.146 174.600 -0.680 0.000 1.339 38 S CA 0.056 57.894 58.200 -0.604 0.000 1.028 38 S CB 0.542 62.928 63.200 -1.356 0.000 0.906 38 S HN 1.115 nan 8.310 nan 0.000 0.528 39 W N 4.813 125.772 121.300 -0.567 0.000 2.363 39 W HA -0.080 4.580 4.660 0.001 0.000 0.296 39 W C 1.510 177.658 176.519 -0.617 0.000 1.212 39 W CA 0.889 57.866 57.345 -0.613 0.000 1.260 39 W CB -1.164 28.176 29.460 -0.200 0.000 1.131 39 W HN 0.917 nan 8.180 nan 0.000 0.530 40 W N 2.193 122.722 121.300 -1.285 0.000 2.961 40 W HA 0.099 4.759 4.660 0.001 0.000 0.240 40 W C 1.591 177.698 176.519 -0.686 0.000 1.305 40 W CA 0.820 57.426 57.345 -1.232 0.000 1.465 40 W CB -1.491 27.148 29.460 -1.369 0.000 1.135 40 W HN 0.072 nan 8.180 nan 0.000 0.688 41 M N 0.578 119.800 119.600 -0.629 0.000 2.333 41 M HA 0.224 4.705 4.480 0.001 0.000 0.257 41 M C 1.364 177.179 176.300 -0.808 0.000 1.078 41 M CA 1.169 56.187 55.300 -0.470 0.000 1.005 41 M CB -0.246 32.117 32.600 -0.395 0.000 1.444 41 M HN -0.145 nan 8.290 nan 0.000 0.496 42 T N -3.563 110.357 114.554 -1.056 0.000 3.044 42 T HA 0.387 4.737 4.350 0.001 0.000 0.255 42 T C 1.640 175.892 174.700 -0.746 0.000 1.073 42 T CA 0.785 61.998 62.100 -1.479 0.000 1.125 42 T CB -0.126 67.728 68.868 -1.690 0.000 0.908 42 T HN 0.786 nan 8.240 nan 0.000 0.480 43 G N 1.795 110.314 108.800 -0.469 0.000 2.136 43 G HA2 -0.207 3.753 3.960 0.001 0.000 0.242 43 G HA3 -0.207 3.753 3.960 0.001 0.000 0.242 43 G C 0.436 175.244 174.900 -0.154 0.000 0.989 43 G CA 0.242 45.209 45.100 -0.221 0.000 0.682 43 G HN 0.609 nan 8.290 nan 0.000 0.522 44 R N -0.083 120.280 120.500 -0.228 0.000 2.769 44 R HA 0.831 5.172 4.340 0.001 0.000 0.117 44 R C 0.865 177.230 176.300 0.108 0.000 1.152 44 R CA 0.397 56.449 56.100 -0.081 0.000 0.887 44 R CB -0.558 29.639 30.300 -0.173 0.000 1.099 44 R HN 0.803 nan 8.270 nan 0.000 0.398 45 S N -0.330 115.484 115.700 0.191 0.000 2.671 45 S HA 0.504 4.974 4.470 0.001 0.000 0.299 45 S C -0.273 174.410 174.600 0.138 0.000 1.116 45 S CA -0.878 57.398 58.200 0.127 0.000 0.912 45 S CB 2.291 65.517 63.200 0.044 0.000 1.130 45 S HN 0.404 nan 8.310 nan 0.000 0.501 46 R N 0.639 120.857 120.500 -0.470 0.000 2.538 46 R HA 0.366 4.706 4.340 0.001 0.000 0.282 46 R C 0.398 176.703 176.300 0.008 0.000 1.009 46 R CA 0.246 56.024 56.100 -0.537 0.000 1.063 46 R CB -0.130 29.638 30.300 -0.886 0.000 0.945 46 R HN 0.848 nan 8.270 nan 0.000 0.414 47 A N 3.648 126.597 122.820 0.216 0.000 2.462 47 A HA 0.409 4.730 4.320 0.001 0.000 0.243 47 A C 0.126 177.710 177.584 -0.000 0.000 1.076 47 A CA 0.104 52.172 52.037 0.052 0.000 0.773 47 A CB 0.541 19.547 19.000 0.011 0.000 1.010 47 A HN 0.923 nan 8.150 nan 0.000 0.493 48 A N 1.309 124.099 122.820 -0.052 0.000 2.346 48 A HA 0.414 4.735 4.320 0.001 0.000 0.252 48 A C 0.564 178.146 177.584 -0.004 0.000 1.089 48 A CA -0.138 51.878 52.037 -0.035 0.000 0.797 48 A CB -0.066 18.904 19.000 -0.051 0.000 1.047 48 A HN 0.929 nan 8.150 nan 0.000 0.494 49 E N -0.300 119.903 120.200 0.005 0.000 2.529 49 E HA 0.267 4.617 4.350 0.001 0.000 0.259 49 E C 1.249 177.855 176.600 0.010 0.000 0.966 49 E CA 1.147 57.562 56.400 0.025 0.000 0.937 49 E CB -0.044 29.667 29.700 0.019 0.000 0.923 49 E HN 1.476 nan 8.360 nan 0.000 0.468 50 G N 3.092 111.906 108.800 0.024 0.000 2.162 50 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 50 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 50 G C 0.235 175.106 174.900 -0.048 0.000 0.976 50 G CA 0.730 45.831 45.100 0.001 0.000 0.655 50 G HN 0.800 nan 8.290 nan 0.000 0.533 51 T N -2.482 112.030 114.554 -0.071 0.000 2.924 51 T HA 0.848 5.199 4.350 0.001 0.000 0.291 51 T C -0.426 174.147 174.700 -0.212 0.000 1.045 51 T CA -0.940 61.065 62.100 -0.159 0.000 1.015 51 T CB 2.773 71.523 68.868 -0.197 0.000 1.103 51 T HN 0.323 nan 8.240 nan 0.000 0.496 52 R N 0.376 120.680 120.500 -0.326 0.000 2.725 52 R HA 0.297 4.638 4.340 0.001 0.000 0.277 52 R C -1.553 174.553 176.300 -0.324 0.000 0.987 52 R CA -0.599 55.256 56.100 -0.408 0.000 0.901 52 R CB 1.648 31.649 30.300 -0.497 0.000 1.207 52 R HN 0.803 nan 8.270 nan 0.000 0.463 53 W N 1.655 122.949 121.300 -0.010 0.000 2.345 53 W HA 0.352 5.012 4.660 0.000 0.000 0.308 53 W C 0.446 176.887 176.519 -0.131 0.000 1.273 53 W CA -0.379 56.954 57.345 -0.021 0.000 1.243 53 W CB 1.115 30.605 29.460 0.050 0.000 1.260 53 W HN 0.100 nan 8.180 nan 0.000 0.509 54 V N 7.193 127.098 119.914 -0.016 0.000 2.495 54 V HA 0.509 4.630 4.120 0.001 0.000 0.298 54 V C -0.542 175.317 176.094 -0.392 0.000 1.031 54 V CA -1.254 60.849 62.300 -0.329 0.000 0.871 54 V CB 1.556 32.950 31.823 -0.717 0.000 0.988 54 V HN 0.562 nan 8.190 nan 0.000 0.432 55 M N 7.796 127.195 119.600 -0.334 0.000 2.063 55 M HA 0.436 4.917 4.480 0.001 0.000 0.348 55 M C -1.205 174.742 176.300 -0.590 0.000 1.180 55 M CA -0.409 54.611 55.300 -0.465 0.000 1.059 55 M CB 0.551 32.956 32.600 -0.325 0.000 1.544 55 M HN 0.788 nan 8.290 nan 0.000 0.447 56 W N 4.656 125.791 121.300 -0.275 0.000 2.216 56 W HA 0.287 4.947 4.660 0.001 0.000 0.326 56 W C -0.519 175.906 176.519 -0.158 0.000 1.319 56 W CA -0.404 56.861 57.345 -0.134 0.000 1.213 56 W CB 0.138 29.526 29.460 -0.120 0.000 1.171 56 W HN 0.478 nan 8.180 nan 0.000 0.557 57 F N 1.446 121.643 119.950 0.412 0.000 2.403 57 F HA 0.476 5.003 4.527 0.001 0.000 0.320 57 F C 1.534 177.579 175.800 0.408 0.000 1.176 57 F CA 1.319 59.483 58.000 0.273 0.000 1.206 57 F CB 0.900 39.983 39.000 0.138 0.000 1.235 57 F HN 0.682 nan 8.300 nan 0.000 0.565 58 G N 1.550 110.644 108.800 0.490 0.000 4.391 58 G HA2 -0.337 3.623 3.960 0.001 0.000 0.210 58 G HA3 -0.337 3.623 3.960 0.001 0.000 0.210 58 G C 0.508 175.558 174.900 0.249 0.000 1.547 58 G CA 0.310 45.643 45.100 0.389 0.000 1.103 58 G HN 0.741 nan 8.290 nan 0.000 0.637 59 D N 0.892 121.408 120.400 0.194 0.000 2.469 59 D HA 0.430 5.070 4.640 0.001 0.000 0.213 59 D C 1.707 178.009 176.300 0.003 0.000 1.135 59 D CA 1.192 55.236 54.000 0.073 0.000 0.834 59 D CB -0.179 40.631 40.800 0.016 0.000 1.009 59 D HN 1.968 nan 8.370 nan 0.000 0.507 60 G N 0.906 109.703 108.800 -0.006 0.000 2.179 60 G HA2 -0.346 3.614 3.960 0.001 0.000 0.257 60 G HA3 -0.346 3.614 3.960 0.001 0.000 0.257 60 G C 0.157 174.807 174.900 -0.417 0.000 1.010 60 G CA 0.357 45.340 45.100 -0.195 0.000 0.736 60 G HN 0.444 nan 8.290 nan 0.000 0.513 61 K N -1.011 119.266 120.400 -0.205 0.000 2.219 61 K HA 0.526 4.846 4.320 0.001 0.000 0.258 61 K C -0.071 176.371 176.600 -0.263 0.000 1.008 61 K CA -0.023 56.160 56.287 -0.173 0.000 0.928 61 K CB 0.419 32.941 32.500 0.036 0.000 0.983 61 K HN 0.133 nan 8.250 nan 0.000 0.484 62 F N 0.129 120.158 119.950 0.133 0.000 2.469 62 F HA 0.289 4.817 4.527 0.001 0.000 0.332 62 F C 0.239 176.211 175.800 0.288 0.000 1.103 62 F CA -0.579 57.486 58.000 0.108 0.000 0.979 62 F CB 2.025 41.051 39.000 0.044 0.000 1.137 62 F HN 0.283 nan 8.300 nan 0.000 0.463 63 S N 1.550 117.500 115.700 0.416 0.000 2.549 63 S HA 0.473 4.943 4.470 0.001 0.000 0.280 63 S C -1.274 173.338 174.600 0.019 0.000 1.109 63 S CA -0.757 57.647 58.200 0.339 0.000 0.905 63 S CB 2.312 65.782 63.200 0.450 0.000 1.081 63 S HN 0.446 nan 8.310 nan 0.000 0.477 64 V N 3.534 123.189 119.914 -0.432 0.000 2.432 64 V HA 0.720 4.840 4.120 0.001 0.000 0.275 64 V C -0.999 174.868 176.094 -0.378 0.000 1.043 64 V CA 0.042 61.832 62.300 -0.849 0.000 0.925 64 V CB 0.935 31.906 31.823 -1.419 0.000 0.985 64 V HN 0.682 nan 8.190 nan 0.000 0.466 65 V N 6.211 125.929 119.914 -0.327 0.000 2.686 65 V HA 0.363 4.483 4.120 0.001 0.000 0.306 65 V C -0.019 175.954 176.094 -0.202 0.000 1.065 65 V CA -0.851 61.337 62.300 -0.187 0.000 0.894 65 V CB 1.773 33.529 31.823 -0.112 0.000 1.004 65 V HN 1.030 nan 8.190 nan 0.000 0.424 66 C N 3.360 122.575 119.300 -0.143 0.000 2.657 66 C HA 0.136 4.597 4.460 0.001 0.000 0.420 66 C C 2.245 177.150 174.990 -0.141 0.000 1.323 66 C CA 0.128 59.073 59.018 -0.121 0.000 1.894 66 C CB 0.506 28.202 27.740 -0.073 0.000 2.681 66 C HN 0.898 nan 8.230 nan 0.000 0.613 67 V N 0.901 120.733 119.914 -0.137 0.000 2.720 67 V HA -0.132 3.988 4.120 0.001 0.000 0.256 67 V C 1.834 177.874 176.094 -0.090 0.000 1.082 67 V CA 1.965 64.151 62.300 -0.189 0.000 1.101 67 V CB -0.852 30.956 31.823 -0.024 0.000 0.693 67 V HN 0.902 nan 8.190 nan 0.000 0.479 68 E N 0.621 120.814 120.200 -0.011 0.000 2.204 68 E HA -0.056 4.294 4.350 0.001 0.000 0.195 68 E C 1.816 178.469 176.600 0.088 0.000 0.990 68 E CA 0.869 57.300 56.400 0.051 0.000 0.821 68 E CB -0.201 29.522 29.700 0.039 0.000 0.750 68 E HN 0.536 nan 8.360 nan 0.000 0.477 69 K N 0.119 120.540 120.400 0.035 0.000 2.437 69 K HA 0.224 4.544 4.320 0.001 0.000 0.205 69 K C -0.291 176.414 176.600 0.175 0.000 1.026 69 K CA 0.041 56.367 56.287 0.065 0.000 1.153 69 K CB 0.417 32.891 32.500 -0.043 0.000 0.863 69 K HN 0.129 nan 8.250 nan 0.000 0.502 70 L N 0.652 121.931 121.223 0.092 0.000 2.342 70 L HA 0.553 4.894 4.340 0.001 0.000 0.271 70 L C -0.273 176.690 176.870 0.155 0.000 1.008 70 L CA -0.703 54.135 54.840 -0.004 0.000 0.818 70 L CB 1.837 43.415 42.059 -0.801 0.000 1.296 70 L HN -0.138 nan 8.230 nan 0.000 0.427 71 M N 3.102 122.891 119.600 0.316 0.000 2.501 71 M HA 0.449 4.930 4.480 0.001 0.000 0.293 71 M C -2.630 173.987 176.300 0.529 0.000 1.192 71 M CA -1.715 53.798 55.300 0.355 0.000 0.886 71 M CB 3.085 35.669 32.600 -0.027 0.000 1.710 71 M HN 0.217 nan 8.290 nan 0.000 0.457 72 P HA 0.015 nan 4.420 nan 0.000 0.270 72 P C 0.476 178.002 177.300 0.376 0.000 1.223 72 P CA -0.352 62.954 63.100 0.342 0.000 0.785 72 P CB 0.826 32.601 31.700 0.125 0.000 0.923 73 L N 2.769 124.140 121.223 0.246 0.000 2.079 73 L HA -0.215 4.125 4.340 0.001 0.000 0.210 73 L C 2.416 179.556 176.870 0.450 0.000 1.081 73 L CA 2.566 57.575 54.840 0.282 0.000 0.752 73 L CB -1.609 40.473 42.059 0.038 0.000 0.896 73 L HN 0.467 nan 8.230 nan 0.000 0.433 74 S N -2.326 113.469 115.700 0.158 0.000 2.440 74 S HA -0.131 4.340 4.470 0.001 0.000 0.238 74 S C 1.566 176.352 174.600 0.309 0.000 1.010 74 S CA 1.120 59.428 58.200 0.181 0.000 0.972 74 S CB -0.912 62.282 63.200 -0.011 0.000 0.774 74 S HN 0.479 nan 8.310 nan 0.000 0.501 75 S N 1.500 117.352 115.700 0.253 0.000 2.942 75 S HA 0.281 4.751 4.470 0.001 0.000 0.244 75 S C 0.543 175.148 174.600 0.008 0.000 1.011 75 S CA -0.433 57.817 58.200 0.082 0.000 1.102 75 S CB -0.905 62.265 63.200 -0.050 0.000 0.812 75 S HN 0.563 nan 8.310 nan 0.000 0.486 76 F N 1.365 121.403 119.950 0.146 0.000 2.095 76 F HA -0.255 4.272 4.527 0.000 0.000 0.298 76 F C 2.272 178.017 175.800 -0.090 0.000 1.104 76 F CA 1.450 59.560 58.000 0.184 0.000 1.232 76 F CB -0.359 38.833 39.000 0.319 0.000 0.987 76 F HN 0.313 nan 8.300 nan 0.000 0.475 77 C N -0.490 118.899 119.300 0.149 0.000 2.432 77 C HA -0.106 4.355 4.460 0.001 0.000 0.280 77 C C 2.881 177.813 174.990 -0.097 0.000 1.353 77 C CA 1.421 60.468 59.018 0.048 0.000 1.766 77 C CB -1.371 26.397 27.740 0.046 0.000 1.924 77 C HN 0.504 nan 8.230 nan 0.000 0.509 78 S N 0.428 116.006 115.700 -0.203 0.000 2.470 78 S HA 0.101 4.571 4.470 0.001 0.000 0.225 78 S C 1.958 176.284 174.600 -0.457 0.000 1.006 78 S CA 0.982 59.022 58.200 -0.267 0.000 0.934 78 S CB -0.082 62.957 63.200 -0.267 0.000 0.778 78 S HN 0.725 nan 8.310 nan 0.000 0.517 79 A N 0.668 123.024 122.820 -0.774 0.000 1.973 79 A HA 0.384 4.704 4.320 0.001 0.000 0.210 79 A C 0.557 177.639 177.584 -0.837 0.000 1.200 79 A CA -0.300 51.048 52.037 -1.148 0.000 0.707 79 A CB -0.396 17.295 19.000 -2.181 0.000 0.862 79 A HN 0.399 nan 8.150 nan 0.000 0.461 80 F N 2.043 121.406 119.950 -0.979 0.000 2.608 80 F HA 0.125 4.653 4.527 0.000 0.000 0.380 80 F C 0.441 176.181 175.800 -0.101 0.000 1.083 80 F CA 0.608 58.311 58.000 -0.494 0.000 1.266 80 F CB 0.153 38.792 39.000 -0.603 0.000 1.076 80 F HN 0.340 nan 8.300 nan 0.000 0.574 81 H N 6.143 124.787 119.070 -0.711 0.000 2.860 81 H HA 0.110 4.666 4.556 0.001 0.000 0.312 81 H C 0.609 175.543 175.328 -0.656 0.000 0.995 81 H CA -0.626 55.120 56.048 -0.503 0.000 1.311 81 H CB 1.453 31.017 29.762 -0.329 0.000 1.478 81 H HN 0.849 nan 8.280 nan 0.000 0.508 82 Q N 4.023 123.449 119.800 -0.623 0.000 2.096 82 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 82 Q C 1.982 177.816 176.000 -0.276 0.000 0.982 82 Q CA 2.312 57.922 55.803 -0.322 0.000 0.850 82 Q CB -0.113 28.573 28.738 -0.087 0.000 0.901 82 Q HN 0.802 nan 8.270 nan 0.000 0.422 83 A N -0.941 121.595 122.820 -0.474 0.000 1.940 83 A HA -0.197 4.123 4.320 0.001 0.000 0.219 83 A C 2.275 179.766 177.584 -0.154 0.000 1.176 83 A CA 2.040 53.917 52.037 -0.267 0.000 0.631 83 A CB -1.002 17.839 19.000 -0.265 0.000 0.814 83 A HN 0.505 nan 8.150 nan 0.000 0.446 84 T N -1.820 112.617 114.554 -0.195 0.000 2.777 84 T HA -0.137 4.213 4.350 0.001 0.000 0.266 84 T C 1.786 176.298 174.700 -0.314 0.000 1.040 84 T CA 1.515 63.445 62.100 -0.282 0.000 1.141 84 T CB -0.427 68.107 68.868 -0.558 0.000 0.868 84 T HN 0.545 nan 8.240 nan 0.000 0.444 85 Y N 2.790 122.846 120.300 -0.406 0.000 2.128 85 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 85 Y C 2.245 178.173 175.900 0.048 0.000 1.154 85 Y CA 1.416 59.528 58.100 0.019 0.000 1.149 85 Y CB -0.377 38.137 38.460 0.090 0.000 0.976 85 Y HN 0.116 nan 8.280 nan 0.000 0.505 86 N N 0.203 118.984 118.700 0.136 0.000 2.166 86 N HA -0.147 4.593 4.740 0.001 0.000 0.186 86 N C 1.503 177.015 175.510 0.004 0.000 1.019 86 N CA 1.785 54.883 53.050 0.081 0.000 0.856 86 N CB -0.222 38.304 38.487 0.066 0.000 0.993 86 N HN 0.449 nan 8.380 nan 0.000 0.426 87 K N -0.067 120.325 120.400 -0.014 0.000 2.244 87 K HA 0.159 4.480 4.320 0.001 0.000 0.200 87 K C 0.181 176.784 176.600 0.006 0.000 1.052 87 K CA 0.337 56.621 56.287 -0.005 0.000 0.980 87 K CB 0.355 32.853 32.500 -0.002 0.000 0.838 87 K HN 0.171 nan 8.250 nan 0.000 0.481 88 Q N 0.841 120.650 119.800 0.015 0.000 2.372 88 Q HA 0.150 4.490 4.340 0.001 0.000 0.259 88 Q C -2.239 173.799 176.000 0.064 0.000 0.993 88 Q CA -2.005 53.847 55.803 0.082 0.000 0.854 88 Q CB 1.651 30.502 28.738 0.190 0.000 1.231 88 Q HN -0.082 nan 8.270 nan 0.000 0.462 89 P HA -0.189 nan 4.420 nan 0.000 0.218 89 P C 1.090 178.427 177.300 0.062 0.000 1.149 89 P CA 1.193 64.297 63.100 0.006 0.000 0.817 89 P CB 0.207 31.912 31.700 0.009 0.000 0.785 90 M N -2.337 117.362 119.600 0.164 0.000 2.229 90 M HA -0.177 4.304 4.480 0.001 0.000 0.264 90 M C 2.055 178.539 176.300 0.306 0.000 1.063 90 M CA 1.629 57.086 55.300 0.261 0.000 1.114 90 M CB -0.432 32.371 32.600 0.339 0.000 1.387 90 M HN -0.110 nan 8.290 nan 0.000 0.420 91 Y N 1.065 121.420 120.300 0.092 0.000 2.163 91 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 91 Y C 2.228 178.033 175.900 -0.159 0.000 1.136 91 Y CA 1.839 59.767 58.100 -0.287 0.000 1.147 91 Y CB -0.188 38.101 38.460 -0.284 0.000 0.987 91 Y HN 0.157 nan 8.280 nan 0.000 0.509 92 R N 0.243 120.700 120.500 -0.072 0.000 2.105 92 R HA -0.189 4.152 4.340 0.001 0.000 0.239 92 R C 2.328 178.626 176.300 -0.003 0.000 1.135 92 R CA 1.689 57.693 56.100 -0.160 0.000 0.967 92 R CB -0.340 29.719 30.300 -0.402 0.000 0.861 92 R HN 0.312 nan 8.270 nan 0.000 0.442 93 K N 0.844 121.247 120.400 0.006 0.000 2.057 93 K HA -0.092 4.229 4.320 0.001 0.000 0.206 93 K C 2.103 178.770 176.600 0.113 0.000 1.050 93 K CA 1.304 57.632 56.287 0.068 0.000 0.935 93 K CB -0.062 32.487 32.500 0.082 0.000 0.715 93 K HN 0.150 nan 8.250 nan 0.000 0.439 94 A N 1.396 124.237 122.820 0.036 0.000 1.930 94 A HA -0.116 4.204 4.320 0.001 0.000 0.217 94 A C 1.999 179.496 177.584 -0.146 0.000 1.175 94 A CA 1.083 53.120 52.037 -0.000 0.000 0.627 94 A CB -0.418 18.501 19.000 -0.135 0.000 0.815 94 A HN 0.261 nan 8.150 nan 0.000 0.443 95 I N -1.515 118.947 120.570 -0.180 0.000 2.179 95 I HA -0.227 3.943 4.170 0.001 0.000 0.242 95 I C 2.367 178.514 176.117 0.049 0.000 1.088 95 I CA 1.557 62.839 61.300 -0.029 0.000 1.357 95 I CB -1.563 36.561 38.000 0.206 0.000 1.051 95 I HN 0.546 nan 8.210 nan 0.000 0.409 96 Y N 2.168 122.455 120.300 -0.022 0.000 2.069 96 Y HA -0.307 4.244 4.550 0.001 0.000 0.278 96 Y C 2.621 178.451 175.900 -0.116 0.000 1.175 96 Y CA 2.261 60.337 58.100 -0.041 0.000 1.134 96 Y CB -0.283 38.166 38.460 -0.018 0.000 0.965 96 Y HN 0.271 nan 8.280 nan 0.000 0.498 97 E N -1.064 119.081 120.200 -0.091 0.000 2.047 97 E HA -0.198 4.153 4.350 0.001 0.000 0.191 97 E C 2.304 178.493 176.600 -0.685 0.000 0.987 97 E CA 1.384 57.587 56.400 -0.328 0.000 0.799 97 E CB -0.456 29.125 29.700 -0.198 0.000 0.752 97 E HN 0.381 nan 8.360 nan 0.000 0.449 98 V N 1.205 120.659 119.914 -0.767 0.000 2.427 98 V HA -0.184 3.936 4.120 0.001 0.000 0.248 98 V C 1.926 177.853 176.094 -0.278 0.000 1.051 98 V CA 1.379 63.241 62.300 -0.729 0.000 1.048 98 V CB -0.131 31.425 31.823 -0.445 0.000 0.666 98 V HN 0.243 nan 8.190 nan 0.000 0.456 99 L N -0.843 120.285 121.223 -0.158 0.000 2.240 99 L HA -0.074 4.267 4.340 0.001 0.000 0.211 99 L C 2.711 179.560 176.870 -0.036 0.000 1.106 99 L CA 0.814 55.671 54.840 0.028 0.000 0.793 99 L CB -0.592 41.499 42.059 0.053 0.000 0.927 99 L HN 0.305 nan 8.230 nan 0.000 0.446 100 Q N -0.041 119.615 119.800 -0.240 0.000 2.050 100 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 100 Q C 2.434 178.364 176.000 -0.116 0.000 0.980 100 Q CA 1.448 57.109 55.803 -0.238 0.000 0.840 100 Q CB -0.415 28.094 28.738 -0.382 0.000 0.898 100 Q HN 0.376 nan 8.270 nan 0.000 0.424 101 V N 1.242 121.075 119.914 -0.136 0.000 2.295 101 V HA -0.250 3.871 4.120 0.001 0.000 0.246 101 V C 2.448 178.553 176.094 0.017 0.000 1.049 101 V CA 1.779 64.045 62.300 -0.056 0.000 1.024 101 V CB -1.202 30.583 31.823 -0.064 0.000 0.648 101 V HN 0.320 nan 8.190 nan 0.000 0.447 102 A N 1.058 123.913 122.820 0.059 0.000 1.883 102 A HA -0.235 4.085 4.320 0.001 0.000 0.217 102 A C 2.560 180.326 177.584 0.303 0.000 1.186 102 A CA 2.586 54.732 52.037 0.182 0.000 0.624 102 A CB -0.906 18.242 19.000 0.247 0.000 0.822 102 A HN 0.692 nan 8.150 nan 0.000 0.444 103 S N -0.769 115.080 115.700 0.249 0.000 2.402 103 S HA -0.139 4.332 4.470 0.001 0.000 0.229 103 S C 2.107 176.663 174.600 -0.072 0.000 1.021 103 S CA 1.562 59.723 58.200 -0.066 0.000 0.974 103 S CB -0.737 62.366 63.200 -0.162 0.000 0.800 103 S HN 0.566 nan 8.310 nan 0.000 0.484 104 S N 1.987 117.675 115.700 -0.019 0.000 2.368 104 S HA -0.093 4.378 4.470 0.001 0.000 0.225 104 S C 2.132 176.729 174.600 -0.006 0.000 1.030 104 S CA 1.051 59.235 58.200 -0.026 0.000 0.999 104 S CB -0.372 62.819 63.200 -0.015 0.000 0.844 104 S HN 0.631 nan 8.310 nan 0.000 0.459 105 R N 0.543 121.060 120.500 0.029 0.000 2.075 105 R HA 0.064 4.404 4.340 0.001 0.000 0.232 105 R C 2.536 178.861 176.300 0.042 0.000 1.126 105 R CA 1.293 57.415 56.100 0.036 0.000 0.963 105 R CB -0.488 29.840 30.300 0.047 0.000 0.858 105 R HN 0.477 nan 8.270 nan 0.000 0.435 106 A N 0.088 122.956 122.820 0.080 0.000 2.119 106 A HA 0.129 4.450 4.320 0.001 0.000 0.216 106 A C 1.547 179.137 177.584 0.011 0.000 1.152 106 A CA 0.939 53.040 52.037 0.106 0.000 0.708 106 A CB -0.285 18.904 19.000 0.316 0.000 0.805 106 A HN 0.478 nan 8.150 nan 0.000 0.460 107 G N -0.837 107.931 108.800 -0.053 0.000 2.160 107 G HA2 -0.291 3.670 3.960 0.001 0.000 0.251 107 G HA3 -0.291 3.670 3.960 0.001 0.000 0.251 107 G C 0.193 174.969 174.900 -0.206 0.000 1.008 107 G CA 0.657 45.695 45.100 -0.103 0.000 0.724 107 G HN 0.735 nan 8.290 nan 0.000 0.514 108 K N 0.261 120.462 120.400 -0.332 0.000 2.316 108 K HA 0.633 4.953 4.320 0.001 0.000 0.289 108 K C 0.284 176.419 176.600 -0.775 0.000 1.070 108 K CA -0.557 55.341 56.287 -0.649 0.000 0.928 108 K CB 0.260 32.089 32.500 -1.118 0.000 1.039 108 K HN 0.119 nan 8.250 nan 0.000 0.480 109 L N 5.710 126.499 121.223 -0.724 0.000 2.312 109 L HA 0.469 4.809 4.340 0.001 0.000 0.281 109 L C -0.781 175.588 176.870 -0.835 0.000 1.070 109 L CA 0.028 54.522 54.840 -0.577 0.000 0.805 109 L CB 0.629 42.499 42.059 -0.316 0.000 1.174 109 L HN 0.552 nan 8.230 nan 0.000 0.434 110 F N 2.677 122.519 119.950 -0.180 0.000 2.507 110 F HA 0.532 5.060 4.527 0.001 0.000 0.328 110 F C -1.299 174.449 175.800 -0.086 0.000 1.136 110 F CA -1.677 56.239 58.000 -0.140 0.000 0.930 110 F CB 0.754 39.664 39.000 -0.150 0.000 1.166 110 F HN 0.431 nan 8.300 nan 0.000 0.436 125 V N 1.270 121.069 119.914 -0.192 0.000 2.358 125 V HA -0.167 3.954 4.120 0.001 0.000 0.246 125 V C 2.300 178.381 176.094 -0.022 0.000 1.047 125 V CA 2.581 64.714 62.300 -0.278 0.000 1.035 125 V CB -0.730 30.877 31.823 -0.360 0.000 0.658 125 V HN 0.968 nan 8.190 nan 0.000 0.452 126 E N -0.175 120.031 120.200 0.009 0.000 2.160 126 E HA -0.180 4.170 4.350 0.001 0.000 0.195 126 E C 2.183 178.853 176.600 0.117 0.000 0.991 126 E CA 1.530 57.993 56.400 0.105 0.000 0.810 126 E CB -0.130 29.616 29.700 0.076 0.000 0.742 126 E HN 0.507 nan 8.360 nan 0.000 0.466 127 V N 0.939 120.893 119.914 0.067 0.000 2.346 127 V HA -0.210 3.910 4.120 0.001 0.000 0.244 127 V C 2.138 178.266 176.094 0.058 0.000 1.037 127 V CA 1.515 63.849 62.300 0.057 0.000 1.029 127 V CB -0.436 31.410 31.823 0.038 0.000 0.663 127 V HN 0.185 nan 8.190 nan 0.000 0.454 128 Q N 0.112 119.960 119.800 0.080 0.000 2.224 128 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 128 Q C 2.023 178.044 176.000 0.035 0.000 0.970 128 Q CA 1.447 57.303 55.803 0.088 0.000 0.865 128 Q CB -0.300 28.576 28.738 0.230 0.000 0.922 128 Q HN 0.714 nan 8.270 nan 0.000 0.445 129 N N 0.299 119.071 118.700 0.119 0.000 2.244 129 N HA -0.125 4.615 4.740 0.001 0.000 0.183 129 N C 1.429 176.927 175.510 -0.021 0.000 1.016 129 N CA 0.569 53.678 53.050 0.098 0.000 0.866 129 N CB 0.156 38.811 38.487 0.280 0.000 0.980 129 N HN 0.154 nan 8.380 nan 0.000 0.430 130 K N 0.636 121.034 120.400 -0.003 0.000 2.001 130 K HA -0.135 4.186 4.320 0.001 0.000 0.214 130 K C -0.930 175.618 176.600 -0.086 0.000 1.050 130 K CA 1.398 57.665 56.287 -0.034 0.000 0.934 130 K CB -1.019 31.484 32.500 0.004 0.000 0.718 130 K HN 0.291 nan 8.250 nan 0.000 0.443 131 P HA -0.118 nan 4.420 nan 0.000 0.219 131 P C 1.373 178.533 177.300 -0.234 0.000 1.150 131 P CA 1.452 64.501 63.100 -0.086 0.000 0.814 131 P CB -0.057 31.643 31.700 -0.001 0.000 0.787 132 M N -1.060 118.214 119.600 -0.545 0.000 2.132 132 M HA -0.076 4.404 4.480 0.001 0.000 0.263 132 M C 2.357 178.545 176.300 -0.188 0.000 1.065 132 M CA 1.636 56.598 55.300 -0.563 0.000 1.122 132 M CB -0.705 31.540 32.600 -0.591 0.000 1.365 132 M HN -0.142 nan 8.290 nan 0.000 0.411 133 I N 0.133 120.566 120.570 -0.228 0.000 2.226 133 I HA -0.268 3.902 4.170 0.001 0.000 0.245 133 I C 2.272 178.158 176.117 -0.386 0.000 1.100 133 I CA 1.374 62.470 61.300 -0.341 0.000 1.374 133 I CB -0.427 37.399 38.000 -0.290 0.000 1.057 133 I HN 0.333 nan 8.210 nan 0.000 0.413 134 E N -0.080 119.991 120.200 -0.214 0.000 2.085 134 E HA -0.298 4.052 4.350 0.001 0.000 0.194 134 E C 1.887 178.404 176.600 -0.139 0.000 0.994 134 E CA 1.715 58.023 56.400 -0.154 0.000 0.801 134 E CB -0.261 29.407 29.700 -0.053 0.000 0.743 134 E HN 0.571 nan 8.360 nan 0.000 0.453 135 W N 1.535 122.686 121.300 -0.249 0.000 2.355 135 W HA -0.200 4.460 4.660 0.000 0.000 0.309 135 W C 2.314 178.468 176.519 -0.607 0.000 1.206 135 W CA 2.066 59.274 57.345 -0.229 0.000 1.284 135 W CB -0.585 28.918 29.460 0.071 0.000 1.145 135 W HN 0.010 nan 8.180 nan 0.000 0.502 136 A N 0.519 122.667 122.820 -1.121 0.000 1.858 136 A HA -0.191 4.130 4.320 0.001 0.000 0.216 136 A C 2.179 178.899 177.584 -1.440 0.000 1.190 136 A CA 2.077 52.821 52.037 -2.156 0.000 0.617 136 A CB -1.196 16.448 19.000 -2.260 0.000 0.827 136 A HN 0.391 nan 8.150 nan 0.000 0.443 137 L N -0.658 120.049 121.223 -0.860 0.000 2.131 137 L HA -0.107 4.234 4.340 0.001 0.000 0.210 137 L C 2.535 179.199 176.870 -0.343 0.000 1.092 137 L CA 0.937 55.513 54.840 -0.439 0.000 0.759 137 L CB -0.611 41.276 42.059 -0.287 0.000 0.903 137 L HN 0.494 nan 8.230 nan 0.000 0.435 138 G N -1.109 107.470 108.800 -0.368 0.000 2.848 138 G HA2 0.231 4.191 3.960 0.001 0.000 0.208 138 G HA3 0.231 4.191 3.960 0.001 0.000 0.208 138 G C 1.168 175.924 174.900 -0.239 0.000 1.152 138 G CA 0.473 45.433 45.100 -0.232 0.000 0.789 138 G HN 0.532 nan 8.290 nan 0.000 0.531 139 G N -0.703 107.869 108.800 -0.381 0.000 2.131 139 G HA2 -0.167 3.793 3.960 0.001 0.000 0.201 139 G HA3 -0.167 3.793 3.960 0.001 0.000 0.201 139 G C 0.462 175.264 174.900 -0.163 0.000 1.000 139 G CA -0.214 44.758 45.100 -0.213 0.000 0.680 139 G HN 0.863 nan 8.290 nan 0.000 0.514 140 F N -1.012 118.577 119.950 -0.602 0.000 3.074 140 F HA -0.207 4.320 4.527 0.001 0.000 0.287 140 F C 1.091 176.795 175.800 -0.161 0.000 0.932 140 F CA 1.112 58.537 58.000 -0.959 0.000 0.995 140 F CB -1.723 36.765 39.000 -0.853 0.000 0.966 140 F HN 0.422 nan 8.300 nan 0.000 0.721 141 Q N 1.662 121.528 119.800 0.111 0.000 2.373 141 Q HA 0.165 4.505 4.340 0.001 0.000 0.255 141 Q C -1.171 175.038 176.000 0.348 0.000 0.980 141 Q CA -1.173 54.754 55.803 0.208 0.000 0.882 141 Q CB 0.593 29.395 28.738 0.106 0.000 1.249 141 Q HN 0.104 nan 8.270 nan 0.000 0.438 142 P HA -0.043 nan 4.420 nan 0.000 0.239 142 P C 0.997 178.368 177.300 0.119 0.000 1.188 142 P CA 0.612 63.783 63.100 0.118 0.000 0.794 142 P CB 0.393 32.131 31.700 0.063 0.000 0.937 143 S N -0.650 115.153 115.700 0.171 0.000 2.383 143 S HA 0.141 4.611 4.470 0.001 0.000 0.227 143 S C 1.393 176.052 174.600 0.098 0.000 1.026 143 S CA 0.817 59.095 58.200 0.130 0.000 0.981 143 S CB -1.624 61.673 63.200 0.162 0.000 0.818 143 S HN 0.445 nan 8.310 nan 0.000 0.472 144 G N 1.610 110.483 108.800 0.123 0.000 2.750 144 G HA2 -0.162 3.799 3.960 0.001 0.000 0.228 144 G HA3 -0.162 3.799 3.960 0.001 0.000 0.228 144 G C -1.953 172.950 174.900 0.006 0.000 1.367 144 G CA -0.318 44.826 45.100 0.073 0.000 0.871 144 G HN 0.283 nan 8.290 nan 0.000 0.560 145 P HA -0.056 nan 4.420 nan 0.000 0.219 145 P C 1.860 179.081 177.300 -0.131 0.000 1.146 145 P CA 2.078 65.076 63.100 -0.170 0.000 0.808 145 P CB -0.073 31.567 31.700 -0.099 0.000 0.779 146 K N -0.615 119.750 120.400 -0.058 0.000 2.283 146 K HA -0.024 4.296 4.320 0.001 0.000 0.202 146 K C 1.993 178.579 176.600 -0.024 0.000 1.048 146 K CA 1.723 57.987 56.287 -0.038 0.000 0.948 146 K CB -1.319 31.172 32.500 -0.016 0.000 0.742 146 K HN 0.061 nan 8.250 nan 0.000 0.458 147 G N 1.447 110.244 108.800 -0.006 0.000 2.744 147 G HA2 -0.023 3.938 3.960 0.001 0.000 0.211 147 G HA3 -0.023 3.938 3.960 0.001 0.000 0.211 147 G C 1.303 176.214 174.900 0.020 0.000 1.143 147 G CA 0.052 45.172 45.100 0.034 0.000 0.788 147 G HN 0.223 nan 8.290 nan 0.000 0.534 148 L N -0.054 121.133 121.223 -0.060 0.000 2.585 148 L HA 0.256 4.596 4.340 0.001 0.000 0.226 148 L C 0.575 177.415 176.870 -0.049 0.000 1.113 148 L CA -0.188 54.601 54.840 -0.086 0.000 0.876 148 L CB -0.062 41.832 42.059 -0.275 0.000 1.072 148 L HN -0.009 nan 8.230 nan 0.000 0.468 149 E N 1.431 121.608 120.200 -0.038 0.000 2.408 149 E HA 0.176 4.526 4.350 0.001 0.000 0.259 149 E C -2.112 174.490 176.600 0.004 0.000 1.110 149 E CA -1.940 54.448 56.400 -0.020 0.000 0.929 149 E CB 0.030 29.715 29.700 -0.024 0.000 0.971 149 E HN -0.088 nan 8.360 nan 0.000 0.438 150 P HA 0.067 nan 4.420 nan 0.000 0.265 150 P C -1.962 175.353 177.300 0.025 0.000 1.193 150 P CA -0.601 62.517 63.100 0.029 0.000 0.765 150 P CB -0.205 31.517 31.700 0.037 0.000 0.823 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.114 63.100 0.024 0.000 0.800 151 P CB 0.000 31.714 31.700 0.024 0.000 0.726