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 3bvk_1_F DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.269 177.300 -0.051 0.000 1.155 0 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 0 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 1 M N 0.274 119.829 119.600 -0.075 0.000 2.495 1 M HA 0.215 4.695 4.480 -0.000 0.000 0.237 1 M C 0.140 176.413 176.300 -0.045 0.000 1.131 1 M CA 0.653 55.916 55.300 -0.063 0.000 1.032 1 M CB 0.148 32.693 32.600 -0.091 0.000 1.513 1 M HN 0.201 nan 8.290 nan 0.000 0.488 2 L N -0.438 120.758 121.223 -0.045 0.000 2.322 2 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 2 L C 0.638 177.516 176.870 0.014 0.000 1.012 2 L CA -0.984 53.854 54.840 -0.004 0.000 0.815 2 L CB 1.783 43.839 42.059 -0.004 0.000 1.295 2 L HN 0.076 nan 8.230 nan 0.000 0.438 3 S N 0.100 115.826 115.700 0.043 0.000 2.584 3 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 3 S C 0.784 175.408 174.600 0.041 0.000 1.346 3 S CA -0.475 57.754 58.200 0.049 0.000 1.018 3 S CB 1.037 64.284 63.200 0.079 0.000 0.899 3 S HN 0.644 nan 8.310 nan 0.000 0.542 4 K N 0.643 121.063 120.400 0.033 0.000 2.063 4 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 4 K C 1.390 177.994 176.600 0.007 0.000 1.048 4 K CA 1.956 58.254 56.287 0.018 0.000 0.928 4 K CB -0.310 32.200 32.500 0.015 0.000 0.713 4 K HN 0.618 nan 8.250 nan 0.000 0.442 5 D N 0.687 121.098 120.400 0.020 0.000 2.117 5 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 5 D C 1.857 178.089 176.300 -0.113 0.000 0.982 5 D CA 0.864 54.825 54.000 -0.066 0.000 0.828 5 D CB -0.064 40.709 40.800 -0.044 0.000 0.967 5 D HN 0.070 nan 8.370 nan 0.000 0.464 6 I N 0.870 121.442 120.570 0.003 0.000 2.252 6 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 6 I C 2.476 178.614 176.117 0.036 0.000 1.102 6 I CA 0.651 61.978 61.300 0.044 0.000 1.385 6 I CB -0.740 37.339 38.000 0.132 0.000 1.064 6 I HN 0.039 nan 8.210 nan 0.000 0.414 7 I N 0.866 121.451 120.570 0.026 0.000 2.151 7 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 7 I C 2.626 178.746 176.117 0.006 0.000 1.080 7 I CA 1.545 62.854 61.300 0.015 0.000 1.339 7 I CB -0.371 37.629 38.000 0.001 0.000 1.039 7 I HN 0.157 nan 8.210 nan 0.000 0.409 8 K N 1.382 121.773 120.400 -0.014 0.000 2.026 8 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 8 K C 1.999 178.586 176.600 -0.020 0.000 1.048 8 K CA 1.588 57.862 56.287 -0.022 0.000 0.929 8 K CB -0.336 32.139 32.500 -0.041 0.000 0.713 8 K HN 0.206 nan 8.250 nan 0.000 0.439 9 L N 0.301 121.501 121.223 -0.039 0.000 2.046 9 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 9 L C 2.341 179.224 176.870 0.022 0.000 1.077 9 L CA 1.060 55.884 54.840 -0.028 0.000 0.747 9 L CB -0.362 41.660 42.059 -0.063 0.000 0.896 9 L HN 0.209 nan 8.230 nan 0.000 0.432 10 L N -0.711 120.541 121.223 0.048 0.000 2.072 10 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 10 L C 2.114 179.023 176.870 0.066 0.000 1.079 10 L CA 1.261 56.152 54.840 0.085 0.000 0.752 10 L CB -0.519 41.620 42.059 0.134 0.000 0.906 10 L HN 0.293 nan 8.230 nan 0.000 0.436 11 N N -0.046 118.680 118.700 0.043 0.000 2.120 11 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 11 N C 1.719 177.249 175.510 0.033 0.000 1.024 11 N CA 1.218 54.287 53.050 0.033 0.000 0.852 11 N CB 0.032 38.530 38.487 0.018 0.000 1.003 11 N HN 0.306 nan 8.380 nan 0.000 0.424 12 E N -0.080 120.136 120.200 0.027 0.000 2.110 12 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 12 E C 1.807 178.433 176.600 0.044 0.000 0.988 12 E CA 0.809 57.225 56.400 0.026 0.000 0.804 12 E CB 0.010 29.716 29.700 0.010 0.000 0.745 12 E HN 0.278 nan 8.360 nan 0.000 0.458 13 Q N 0.446 120.280 119.800 0.057 0.000 2.119 13 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 13 Q C 2.062 178.115 176.000 0.089 0.000 0.972 13 Q CA 0.998 56.854 55.803 0.087 0.000 0.847 13 Q CB -0.045 28.764 28.738 0.118 0.000 0.903 13 Q HN 0.110 nan 8.270 nan 0.000 0.433 14 V N 1.396 121.350 119.914 0.067 0.000 2.287 14 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 14 V C 2.298 178.433 176.094 0.068 0.000 1.053 14 V CA 2.079 64.412 62.300 0.056 0.000 1.027 14 V CB -0.851 30.998 31.823 0.043 0.000 0.646 14 V HN 0.559 nan 8.190 nan 0.000 0.447 15 N N 0.328 119.066 118.700 0.063 0.000 2.120 15 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 15 N C 1.915 177.473 175.510 0.080 0.000 1.024 15 N CA 1.677 54.766 53.050 0.065 0.000 0.852 15 N CB -0.073 38.443 38.487 0.047 0.000 1.003 15 N HN 0.518 nan 8.380 nan 0.000 0.424 16 K N 0.472 120.922 120.400 0.084 0.000 2.063 16 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 16 K C 1.823 178.511 176.600 0.146 0.000 1.048 16 K CA 0.991 57.340 56.287 0.104 0.000 0.928 16 K CB 0.003 32.555 32.500 0.087 0.000 0.713 16 K HN 0.215 nan 8.250 nan 0.000 0.442 17 E N 0.594 120.885 120.200 0.152 0.000 2.106 17 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 17 E C 2.016 178.716 176.600 0.168 0.000 0.984 17 E CA 1.105 57.613 56.400 0.181 0.000 0.806 17 E CB -0.077 29.728 29.700 0.176 0.000 0.750 17 E HN 0.370 nan 8.360 nan 0.000 0.458 18 M N 0.882 120.572 119.600 0.150 0.000 2.117 18 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 18 M C 2.212 178.587 176.300 0.125 0.000 1.065 18 M CA 1.051 56.453 55.300 0.171 0.000 1.114 18 M CB -0.383 32.311 32.600 0.157 0.000 1.361 18 M HN 0.064 nan 8.290 nan 0.000 0.408 19 N N -0.070 118.694 118.700 0.106 0.000 2.120 19 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 19 N C 1.765 177.311 175.510 0.060 0.000 1.024 19 N CA 1.720 54.814 53.050 0.073 0.000 0.852 19 N CB 0.019 38.548 38.487 0.069 0.000 1.003 19 N HN 0.223 nan 8.380 nan 0.000 0.424 20 S N -0.127 115.657 115.700 0.140 0.000 2.368 20 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 20 S C 2.104 176.801 174.600 0.161 0.000 1.030 20 S CA 1.649 59.958 58.200 0.182 0.000 0.999 20 S CB -0.585 62.871 63.200 0.426 0.000 0.844 20 S HN 0.470 nan 8.310 nan 0.000 0.459 21 S N 1.456 117.250 115.700 0.158 0.000 2.353 21 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 21 S C 1.849 176.494 174.600 0.075 0.000 1.035 21 S CA 1.756 60.025 58.200 0.116 0.000 1.025 21 S CB -0.767 62.495 63.200 0.103 0.000 0.902 21 S HN 0.644 nan 8.310 nan 0.000 0.440 22 N N 1.211 119.938 118.700 0.045 0.000 2.244 22 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 22 N C 1.600 177.120 175.510 0.017 0.000 1.016 22 N CA 0.942 54.010 53.050 0.031 0.000 0.866 22 N CB -0.736 37.767 38.487 0.027 0.000 0.980 22 N HN 0.383 nan 8.380 nan 0.000 0.430 23 L N 0.012 121.193 121.223 -0.069 0.000 2.017 23 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 23 L C 1.635 178.392 176.870 -0.189 0.000 1.073 23 L CA 1.670 56.394 54.840 -0.194 0.000 0.745 23 L CB -0.856 40.911 42.059 -0.486 0.000 0.894 23 L HN 0.091 nan 8.230 nan 0.000 0.432 24 Y N -1.372 118.919 120.300 -0.014 0.000 2.293 24 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 24 Y C 2.445 178.389 175.900 0.073 0.000 1.137 24 Y CA 1.128 59.242 58.100 0.024 0.000 1.202 24 Y CB -0.477 38.019 38.460 0.059 0.000 0.990 24 Y HN 0.166 nan 8.280 nan 0.000 0.537 25 M N -1.133 118.584 119.600 0.194 0.000 2.159 25 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 25 M C 2.493 178.941 176.300 0.246 0.000 1.063 25 M CA 1.446 56.871 55.300 0.208 0.000 1.110 25 M CB -1.331 31.349 32.600 0.134 0.000 1.374 25 M HN 0.232 nan 8.290 nan 0.000 0.411 26 S N 0.109 115.934 115.700 0.209 0.000 2.355 26 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 26 S C 1.982 176.794 174.600 0.352 0.000 1.031 26 S CA 1.060 59.431 58.200 0.287 0.000 0.993 26 S CB -0.005 63.364 63.200 0.282 0.000 0.859 26 S HN 0.421 nan 8.310 nan 0.000 0.453 27 M N 0.762 120.469 119.600 0.178 0.000 2.117 27 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 27 M C 2.574 178.977 176.300 0.172 0.000 1.065 27 M CA 1.588 56.858 55.300 -0.050 0.000 1.114 27 M CB -0.550 31.884 32.600 -0.276 0.000 1.361 27 M HN 0.447 nan 8.290 nan 0.000 0.408 28 S N -0.286 115.571 115.700 0.261 0.000 2.359 28 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 28 S C 2.078 176.933 174.600 0.426 0.000 1.035 28 S CA 2.063 60.462 58.200 0.331 0.000 1.018 28 S CB -0.353 63.111 63.200 0.440 0.000 0.876 28 S HN 0.498 nan 8.310 nan 0.000 0.448 29 S N -0.588 115.380 115.700 0.446 0.000 2.368 29 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 29 S C 1.462 176.327 174.600 0.441 0.000 1.030 29 S CA 1.608 60.068 58.200 0.434 0.000 0.999 29 S CB -0.824 62.575 63.200 0.332 0.000 0.844 29 S HN 0.792 nan 8.310 nan 0.000 0.459 30 W N 1.274 122.755 121.300 0.302 0.000 2.335 30 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 30 W C 2.577 179.297 176.519 0.335 0.000 1.213 30 W CA 1.766 59.313 57.345 0.338 0.000 1.274 30 W CB -0.854 28.781 29.460 0.292 0.000 1.148 30 W HN 0.358 nan 8.180 nan 0.000 0.498 31 C N -1.072 118.573 119.300 0.575 0.000 2.432 31 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 31 C C 2.436 177.542 174.990 0.194 0.000 1.249 31 C CA 1.133 60.381 59.018 0.383 0.000 1.725 31 C CB -1.741 26.144 27.740 0.241 0.000 2.028 31 C HN 0.418 nan 8.230 nan 0.000 0.477 32 Y N 1.403 121.823 120.300 0.199 0.000 2.207 32 Y HA -0.218 4.331 4.550 -0.000 0.000 0.287 32 Y C 2.830 178.750 175.900 0.033 0.000 1.156 32 Y CA 1.789 59.953 58.100 0.108 0.000 1.182 32 Y CB -0.407 38.106 38.460 0.089 0.000 0.979 32 Y HN 0.491 nan 8.280 nan 0.000 0.521 33 T N -4.036 110.612 114.554 0.157 0.000 3.129 33 T HA -0.027 4.323 4.350 -0.000 0.000 0.251 33 T C 0.307 174.785 174.700 -0.370 0.000 1.117 33 T CA 0.701 62.752 62.100 -0.082 0.000 1.034 33 T CB -0.354 68.439 68.868 -0.124 0.000 0.968 33 T HN 0.336 nan 8.240 nan 0.000 0.526 34 H N 0.534 119.468 119.070 -0.228 0.000 2.510 34 H HA 0.511 5.067 4.556 -0.000 0.000 0.266 34 H C 0.585 175.868 175.328 -0.074 0.000 1.146 34 H CA -0.382 55.499 56.048 -0.279 0.000 0.993 34 H CB 0.258 29.602 29.762 -0.696 0.000 1.727 34 H HN 0.214 nan 8.280 nan 0.000 0.590 35 S N 0.211 115.943 115.700 0.054 0.000 3.382 35 S HA -0.177 4.293 4.470 -0.000 0.000 0.293 35 S C 0.164 174.834 174.600 0.116 0.000 1.262 35 S CA 0.531 58.782 58.200 0.085 0.000 0.969 35 S CB -1.667 61.576 63.200 0.072 0.000 1.136 35 S HN 0.422 nan 8.310 nan 0.000 0.635 36 L N 2.107 123.401 121.223 0.118 0.000 2.719 36 L HA 0.272 4.612 4.340 -0.000 0.000 0.236 36 L C 1.289 178.153 176.870 -0.010 0.000 1.221 36 L CA -0.362 54.539 54.840 0.102 0.000 1.048 36 L CB 0.357 42.521 42.059 0.176 0.000 1.364 36 L HN 0.224 nan 8.230 nan 0.000 0.447 37 D N 0.081 120.475 120.400 -0.010 0.000 2.269 37 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 37 D C 1.684 177.907 176.300 -0.130 0.000 0.963 37 D CA 0.984 54.910 54.000 -0.124 0.000 0.864 37 D CB 0.230 41.119 40.800 0.148 0.000 0.936 37 D HN 0.383 nan 8.370 nan 0.000 0.505 38 G N 1.033 109.812 108.800 -0.035 0.000 2.414 38 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 38 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 38 G C 1.831 176.746 174.900 0.025 0.000 1.188 38 G CA 1.542 46.635 45.100 -0.012 0.000 0.783 38 G HN 0.479 nan 8.290 nan 0.000 0.537 39 A N 0.848 123.695 122.820 0.044 0.000 1.933 39 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 39 A C 2.693 180.361 177.584 0.140 0.000 1.175 39 A CA 2.071 54.225 52.037 0.195 0.000 0.628 39 A CB -1.087 18.086 19.000 0.288 0.000 0.814 39 A HN 0.552 nan 8.150 nan 0.000 0.444 40 G N 0.033 108.718 108.800 -0.192 0.000 2.446 40 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 40 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 40 G C 1.507 176.261 174.900 -0.244 0.000 1.168 40 G CA 1.338 46.062 45.100 -0.627 0.000 0.771 40 G HN 0.528 nan 8.290 nan 0.000 0.551 41 L N -0.412 120.737 121.223 -0.122 0.000 2.027 41 L HA 0.131 4.471 4.340 -0.000 0.000 0.206 41 L C 2.479 179.508 176.870 0.265 0.000 1.074 41 L CA 1.749 56.712 54.840 0.205 0.000 0.745 41 L CB -0.740 41.423 42.059 0.174 0.000 0.898 41 L HN 0.223 nan 8.230 nan 0.000 0.433 42 F N -0.210 119.801 119.950 0.102 0.000 2.095 42 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 42 F C 2.018 177.919 175.800 0.169 0.000 1.104 42 F CA 2.044 60.106 58.000 0.103 0.000 1.232 42 F CB -0.312 38.723 39.000 0.058 0.000 0.987 42 F HN 0.074 nan 8.300 nan 0.000 0.475 43 L N -1.285 120.082 121.223 0.239 0.000 2.156 43 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 43 L C 2.353 179.338 176.870 0.191 0.000 1.095 43 L CA 1.053 56.010 54.840 0.196 0.000 0.770 43 L CB -0.827 41.426 42.059 0.322 0.000 0.914 43 L HN 0.223 nan 8.230 nan 0.000 0.439 44 F N 1.345 121.375 119.950 0.134 0.000 2.102 44 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 44 F C 2.182 178.011 175.800 0.048 0.000 1.105 44 F CA 1.812 59.897 58.000 0.141 0.000 1.239 44 F CB -0.117 39.019 39.000 0.228 0.000 0.991 44 F HN 0.096 nan 8.300 nan 0.000 0.474 45 D N -1.108 119.394 120.400 0.170 0.000 2.144 45 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 45 D C 2.004 178.213 176.300 -0.152 0.000 0.984 45 D CA 1.606 55.610 54.000 0.008 0.000 0.834 45 D CB -0.589 40.245 40.800 0.057 0.000 0.955 45 D HN 0.439 nan 8.370 nan 0.000 0.465 46 H N 0.748 119.611 119.070 -0.345 0.000 2.357 46 H HA 0.050 4.606 4.556 -0.000 0.000 0.301 46 H C 1.871 177.030 175.328 -0.282 0.000 1.082 46 H CA 1.810 57.623 56.048 -0.390 0.000 1.342 46 H CB -0.179 29.231 29.762 -0.586 0.000 1.389 46 H HN 0.039 nan 8.280 nan 0.000 0.511 47 A N 0.937 123.596 122.820 -0.268 0.000 1.892 47 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 47 A C 2.648 180.083 177.584 -0.249 0.000 1.188 47 A CA 2.157 54.083 52.037 -0.186 0.000 0.631 47 A CB -1.491 17.443 19.000 -0.110 0.000 0.822 47 A HN 0.615 nan 8.150 nan 0.000 0.447 48 A N -0.679 121.938 122.820 -0.337 0.000 1.933 48 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 48 A C 1.975 179.456 177.584 -0.172 0.000 1.175 48 A CA 2.205 54.091 52.037 -0.251 0.000 0.628 48 A CB -0.454 18.375 19.000 -0.284 0.000 0.814 48 A HN 0.532 nan 8.150 nan 0.000 0.444 49 E N 0.325 120.368 120.200 -0.261 0.000 2.106 49 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 49 E C 1.868 178.124 176.600 -0.574 0.000 0.984 49 E CA 1.432 57.625 56.400 -0.346 0.000 0.806 49 E CB -0.178 29.354 29.700 -0.279 0.000 0.750 49 E HN 0.558 nan 8.360 nan 0.000 0.458 50 E N -0.450 119.478 120.200 -0.452 0.000 2.110 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 50 E C 1.951 178.499 176.600 -0.087 0.000 0.988 50 E CA 0.946 57.192 56.400 -0.255 0.000 0.804 50 E CB -0.649 29.006 29.700 -0.074 0.000 0.745 50 E HN 0.430 nan 8.360 nan 0.000 0.458 51 Y N 2.368 122.571 120.300 -0.162 0.000 2.224 51 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 51 Y C 2.046 177.900 175.900 -0.076 0.000 1.146 51 Y CA 1.446 59.494 58.100 -0.087 0.000 1.182 51 Y CB 0.155 38.560 38.460 -0.091 0.000 0.983 51 Y HN -0.067 nan 8.280 nan 0.000 0.524 52 E N -0.462 119.642 120.200 -0.161 0.000 2.110 52 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 52 E C 1.980 178.517 176.600 -0.106 0.000 0.988 52 E CA 1.846 58.137 56.400 -0.182 0.000 0.804 52 E CB -0.612 29.002 29.700 -0.142 0.000 0.745 52 E HN 0.758 nan 8.360 nan 0.000 0.458 53 H N 0.478 119.534 119.070 -0.022 0.000 2.353 53 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 53 H C 2.158 177.446 175.328 -0.067 0.000 1.090 53 H CA 0.899 56.973 56.048 0.044 0.000 1.327 53 H CB 0.031 29.859 29.762 0.109 0.000 1.383 53 H HN 0.196 nan 8.280 nan 0.000 0.508 54 A N 1.669 124.482 122.820 -0.012 0.000 1.883 54 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 54 A C 2.134 179.625 177.584 -0.155 0.000 1.186 54 A CA 1.786 53.765 52.037 -0.097 0.000 0.624 54 A CB -0.356 18.552 19.000 -0.153 0.000 0.822 54 A HN 0.325 nan 8.150 nan 0.000 0.444 55 K N -0.347 119.872 120.400 -0.303 0.000 2.057 55 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 55 K C 2.089 178.648 176.600 -0.068 0.000 1.049 55 K CA 1.648 57.795 56.287 -0.233 0.000 0.931 55 K CB -0.186 32.131 32.500 -0.304 0.000 0.714 55 K HN 0.445 nan 8.250 nan 0.000 0.440 56 K N 0.781 121.172 120.400 -0.015 0.000 2.097 56 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 56 K C 2.121 178.894 176.600 0.290 0.000 1.050 56 K CA 0.948 57.289 56.287 0.088 0.000 0.938 56 K CB -0.080 32.395 32.500 -0.042 0.000 0.718 56 K HN 0.087 nan 8.250 nan 0.000 0.442 57 L N 0.713 122.076 121.223 0.233 0.000 2.056 57 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 57 L C 2.315 179.278 176.870 0.155 0.000 1.078 57 L CA 1.079 56.063 54.840 0.240 0.000 0.749 57 L CB -0.401 41.717 42.059 0.098 0.000 0.901 57 L HN 0.151 nan 8.230 nan 0.000 0.433 58 I N -0.070 120.541 120.570 0.067 0.000 2.208 58 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 58 I C 2.437 178.565 176.117 0.019 0.000 1.097 58 I CA 1.552 62.867 61.300 0.025 0.000 1.363 58 I CB -0.215 37.778 38.000 -0.013 0.000 1.051 58 I HN 0.176 nan 8.210 nan 0.000 0.413 59 I N -0.064 120.527 120.570 0.035 0.000 2.208 59 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 59 I C 2.484 178.600 176.117 -0.001 0.000 1.097 59 I CA 1.577 62.888 61.300 0.019 0.000 1.363 59 I CB -0.391 37.630 38.000 0.035 0.000 1.051 59 I HN 0.154 nan 8.210 nan 0.000 0.413 60 F N 1.424 121.262 119.950 -0.186 0.000 2.134 60 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 60 F C 2.192 177.841 175.800 -0.252 0.000 1.097 60 F CA 1.620 59.379 58.000 -0.402 0.000 1.264 60 F CB -0.283 38.136 39.000 -0.968 0.000 1.001 60 F HN -0.110 nan 8.300 nan 0.000 0.479 61 L N -0.034 121.104 121.223 -0.141 0.000 2.017 61 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 61 L C 2.329 179.084 176.870 -0.193 0.000 1.073 61 L CA 1.353 56.086 54.840 -0.179 0.000 0.745 61 L CB -0.961 41.070 42.059 -0.047 0.000 0.894 61 L HN 0.138 nan 8.230 nan 0.000 0.432 62 N N 0.286 118.909 118.700 -0.129 0.000 2.069 62 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 62 N C 1.762 177.186 175.510 -0.143 0.000 1.031 62 N CA 1.434 54.420 53.050 -0.107 0.000 0.852 62 N CB -0.258 38.189 38.487 -0.066 0.000 1.018 62 N HN 0.401 nan 8.380 nan 0.000 0.423 63 E N 0.252 120.340 120.200 -0.188 0.000 2.204 63 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 63 E C 0.707 177.162 176.600 -0.242 0.000 0.990 63 E CA 0.570 56.853 56.400 -0.195 0.000 0.821 63 E CB 0.013 29.595 29.700 -0.196 0.000 0.750 63 E HN 0.341 nan 8.360 nan 0.000 0.477 64 N N 0.780 119.273 118.700 -0.345 0.000 2.314 64 N HA -0.002 4.738 4.740 -0.000 0.000 0.200 64 N C -0.382 175.011 175.510 -0.197 0.000 1.135 64 N CA 0.096 52.955 53.050 -0.319 0.000 0.835 64 N CB 0.486 38.678 38.487 -0.491 0.000 0.989 64 N HN 0.047 nan 8.380 nan 0.000 0.478 65 N N 0.004 118.610 118.700 -0.157 0.000 2.725 65 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 65 N C -1.138 174.311 175.510 -0.102 0.000 1.103 65 N CA 0.415 53.398 53.050 -0.111 0.000 0.707 65 N CB -1.389 37.041 38.487 -0.095 0.000 1.043 65 N HN -0.008 nan 8.380 nan 0.000 0.553 66 V N 0.813 120.657 119.914 -0.116 0.000 2.383 66 V HA 0.352 4.471 4.120 -0.000 0.000 0.275 66 V C -1.806 174.249 176.094 -0.064 0.000 1.036 66 V CA -1.449 60.798 62.300 -0.088 0.000 0.889 66 V CB 1.552 33.315 31.823 -0.099 0.000 0.985 66 V HN -0.026 nan 8.190 nan 0.000 0.459 67 P HA 0.076 nan 4.420 nan 0.000 0.264 67 P C -0.489 176.797 177.300 -0.023 0.000 1.193 67 P CA 0.027 63.107 63.100 -0.033 0.000 0.763 67 P CB 0.419 32.102 31.700 -0.028 0.000 0.810 68 V N 5.302 125.205 119.914 -0.017 0.000 2.389 68 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 68 V C 0.619 176.714 176.094 0.000 0.000 1.049 68 V CA 0.119 62.416 62.300 -0.005 0.000 0.932 68 V CB 0.003 31.825 31.823 -0.001 0.000 1.011 68 V HN 0.476 nan 8.190 nan 0.000 0.475 69 Q N 5.407 125.208 119.800 0.003 0.000 2.636 69 Q HA 0.448 4.788 4.340 -0.000 0.000 0.233 69 Q C -0.796 175.211 176.000 0.011 0.000 1.143 69 Q CA -0.282 55.523 55.803 0.004 0.000 0.969 69 Q CB 1.235 29.974 28.738 0.001 0.000 1.185 69 Q HN 0.669 nan 8.270 nan 0.000 0.546 70 L N 2.256 123.489 121.223 0.016 0.000 2.360 70 L HA 0.178 4.518 4.340 -0.000 0.000 0.276 70 L C 1.130 178.012 176.870 0.020 0.000 1.121 70 L CA -0.034 54.819 54.840 0.023 0.000 0.845 70 L CB 0.343 42.420 42.059 0.030 0.000 1.143 70 L HN 0.561 nan 8.230 nan 0.000 0.452 71 T N -0.655 113.911 114.554 0.020 0.000 2.920 71 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 71 T C 0.511 175.223 174.700 0.021 0.000 1.093 71 T CA -0.549 61.561 62.100 0.017 0.000 0.944 71 T CB 1.020 69.896 68.868 0.013 0.000 1.605 71 T HN 0.580 nan 8.240 nan 0.000 0.590 72 S N 0.100 115.811 115.700 0.018 0.000 2.585 72 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 72 S C -0.027 174.588 174.600 0.025 0.000 1.339 72 S CA -0.960 57.252 58.200 0.020 0.000 1.028 72 S CB -0.296 62.913 63.200 0.014 0.000 0.906 72 S HN 0.562 nan 8.310 nan 0.000 0.528 73 I N 2.586 123.173 120.570 0.028 0.000 2.312 73 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 73 I C 0.522 176.653 176.117 0.025 0.000 1.008 73 I CA -0.405 60.914 61.300 0.033 0.000 1.226 73 I CB 0.319 38.344 38.000 0.043 0.000 1.371 73 I HN 0.663 nan 8.210 nan 0.000 0.468 74 S N 4.590 120.303 115.700 0.021 0.000 2.560 74 S HA 0.300 4.770 4.470 -0.000 0.000 0.284 74 S C 0.760 175.370 174.600 0.017 0.000 1.327 74 S CA -0.595 57.614 58.200 0.015 0.000 1.055 74 S CB 0.688 63.893 63.200 0.008 0.000 0.868 74 S HN 0.752 nan 8.310 nan 0.000 0.506 75 A N 4.888 127.719 122.820 0.019 0.000 2.540 75 A HA 0.370 4.690 4.320 -0.000 0.000 0.239 75 A C -1.579 176.024 177.584 0.031 0.000 1.061 75 A CA -0.890 51.165 52.037 0.030 0.000 0.758 75 A CB -0.562 18.461 19.000 0.038 0.000 0.991 75 A HN 0.591 nan 8.150 nan 0.000 0.502 76 P HA 0.199 nan 4.420 nan 0.000 0.276 76 P C -0.202 177.129 177.300 0.051 0.000 1.244 76 P CA -0.553 62.563 63.100 0.027 0.000 0.801 76 P CB 0.540 32.264 31.700 0.039 0.000 1.006 77 E N 0.448 120.633 120.200 -0.025 0.000 2.481 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.263 77 E C 0.353 176.858 176.600 -0.159 0.000 0.992 77 E CA 0.426 56.723 56.400 -0.171 0.000 0.938 77 E CB 0.203 29.797 29.700 -0.177 0.000 0.933 77 E HN 0.635 nan 8.360 nan 0.000 0.453 78 H N 1.784 120.628 119.070 -0.376 0.000 3.583 78 H HA 0.281 4.837 4.556 -0.000 0.000 0.251 78 H C -0.182 174.857 175.328 -0.481 0.000 1.060 78 H CA -0.530 55.371 56.048 -0.245 0.000 1.159 78 H CB 0.130 29.880 29.762 -0.019 0.000 1.496 78 H HN 0.192 nan 8.280 nan 0.000 0.540 79 K N 1.168 120.965 120.400 -1.004 0.000 2.262 79 K HA 0.382 4.702 4.320 -0.000 0.000 0.282 79 K C -1.666 174.371 176.600 -0.938 0.000 1.066 79 K CA -0.520 55.404 56.287 -0.606 0.000 0.901 79 K CB 0.416 32.661 32.500 -0.426 0.000 1.089 79 K HN 0.096 nan 8.250 nan 0.000 0.476 80 F N 1.786 121.596 119.950 -0.234 0.000 2.588 80 F HA 0.265 4.792 4.527 -0.000 0.000 0.314 80 F C 1.032 176.576 175.800 -0.426 0.000 1.069 80 F CA -0.794 56.871 58.000 -0.558 0.000 0.931 80 F CB 2.146 40.453 39.000 -1.155 0.000 1.260 80 F HN 0.576 nan 8.300 nan 0.000 0.465 81 E N 1.032 121.143 120.200 -0.149 0.000 2.190 81 E HA 0.327 4.677 4.350 -0.000 0.000 0.191 81 E C 0.705 177.277 176.600 -0.047 0.000 0.978 81 E CA 0.396 56.775 56.400 -0.035 0.000 0.839 81 E CB 0.506 30.198 29.700 -0.013 0.000 0.787 81 E HN 0.805 nan 8.360 nan 0.000 0.473 82 G N -0.253 108.351 108.800 -0.326 0.000 2.320 82 G HA2 0.086 4.046 3.960 -0.000 0.000 0.296 82 G HA3 0.086 4.046 3.960 -0.000 0.000 0.296 82 G C -0.299 174.443 174.900 -0.265 0.000 1.306 82 G CA -0.690 44.296 45.100 -0.190 0.000 0.836 82 G HN 0.023 nan 8.290 nan 0.000 0.517 83 L N 0.296 121.526 121.223 0.012 0.000 2.012 83 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 83 L C 2.893 179.840 176.870 0.127 0.000 1.073 83 L CA 3.491 58.396 54.840 0.108 0.000 0.748 83 L CB -0.774 41.390 42.059 0.174 0.000 0.891 83 L HN 0.686 nan 8.230 nan 0.000 0.431 84 T N -0.898 113.697 114.554 0.069 0.000 2.684 84 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 84 T C 1.775 176.517 174.700 0.068 0.000 1.036 84 T CA 1.737 63.880 62.100 0.072 0.000 1.148 84 T CB -0.266 68.623 68.868 0.034 0.000 0.863 84 T HN 0.481 nan 8.240 nan 0.000 0.436 85 Q N 0.214 120.012 119.800 -0.002 0.000 2.084 85 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 85 Q C 2.362 178.320 176.000 -0.068 0.000 0.978 85 Q CA 1.275 57.065 55.803 -0.022 0.000 0.844 85 Q CB -0.296 28.415 28.738 -0.045 0.000 0.898 85 Q HN 0.542 nan 8.270 nan 0.000 0.426 86 I N -0.130 120.321 120.570 -0.199 0.000 2.179 86 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 86 I C 1.788 177.753 176.117 -0.254 0.000 1.088 86 I CA 1.268 62.316 61.300 -0.419 0.000 1.357 86 I CB -0.218 37.416 38.000 -0.609 0.000 1.051 86 I HN 0.191 nan 8.210 nan 0.000 0.409 87 F N 0.608 120.550 119.950 -0.013 0.000 2.325 87 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 87 F C 2.617 178.508 175.800 0.152 0.000 1.090 87 F CA 0.979 59.053 58.000 0.123 0.000 1.392 87 F CB -0.349 38.706 39.000 0.092 0.000 1.053 87 F HN 0.058 nan 8.300 nan 0.000 0.521 88 Q N 0.299 120.229 119.800 0.217 0.000 2.050 88 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 88 Q C 2.103 178.188 176.000 0.142 0.000 0.980 88 Q CA 1.499 57.411 55.803 0.183 0.000 0.840 88 Q CB -0.155 28.651 28.738 0.113 0.000 0.898 88 Q HN 0.376 nan 8.270 nan 0.000 0.424 89 K N 0.248 120.685 120.400 0.063 0.000 2.057 89 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 89 K C 2.101 178.712 176.600 0.017 0.000 1.050 89 K CA 1.084 57.388 56.287 0.028 0.000 0.935 89 K CB -0.156 32.342 32.500 -0.003 0.000 0.715 89 K HN 0.132 nan 8.250 nan 0.000 0.439 90 A N 0.859 123.672 122.820 -0.012 0.000 1.877 90 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 90 A C 2.088 179.703 177.584 0.052 0.000 1.186 90 A CA 1.378 53.401 52.037 -0.024 0.000 0.620 90 A CB -0.782 18.224 19.000 0.011 0.000 0.822 90 A HN 0.393 nan 8.150 nan 0.000 0.443 91 Y N 0.956 121.300 120.300 0.072 0.000 2.145 91 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 91 Y C 2.193 178.096 175.900 0.005 0.000 1.145 91 Y CA 1.988 60.139 58.100 0.085 0.000 1.148 91 Y CB -0.621 37.935 38.460 0.160 0.000 0.981 91 Y HN 0.513 nan 8.280 nan 0.000 0.507 92 E N -1.357 118.788 120.200 -0.092 0.000 2.085 92 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 92 E C 2.061 178.560 176.600 -0.168 0.000 0.994 92 E CA 1.513 57.775 56.400 -0.229 0.000 0.801 92 E CB -0.382 29.279 29.700 -0.066 0.000 0.743 92 E HN 0.604 nan 8.360 nan 0.000 0.453 93 H N 0.942 119.969 119.070 -0.072 0.000 2.321 93 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 93 H C 1.893 177.204 175.328 -0.028 0.000 1.087 93 H CA 1.630 57.680 56.048 0.003 0.000 1.319 93 H CB 0.210 29.927 29.762 -0.076 0.000 1.379 93 H HN 0.032 nan 8.280 nan 0.000 0.501 94 E N 0.540 120.670 120.200 -0.117 0.000 2.110 94 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 94 E C 2.256 178.742 176.600 -0.190 0.000 0.988 94 E CA 1.001 57.321 56.400 -0.134 0.000 0.804 94 E CB -0.176 29.497 29.700 -0.045 0.000 0.745 94 E HN 0.705 nan 8.360 nan 0.000 0.458 95 Q N -0.253 119.361 119.800 -0.310 0.000 2.084 95 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 95 Q C 2.161 177.982 176.000 -0.299 0.000 0.978 95 Q CA 1.114 56.700 55.803 -0.362 0.000 0.844 95 Q CB -0.198 28.209 28.738 -0.551 0.000 0.898 95 Q HN 0.450 nan 8.270 nan 0.000 0.426 96 H N 0.178 119.122 119.070 -0.210 0.000 2.353 96 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 96 H C 2.144 177.348 175.328 -0.206 0.000 1.090 96 H CA 1.021 56.956 56.048 -0.188 0.000 1.327 96 H CB 0.015 29.671 29.762 -0.177 0.000 1.383 96 H HN 0.207 nan 8.280 nan 0.000 0.508 97 I N 0.531 121.004 120.570 -0.162 0.000 2.226 97 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 97 I C 2.425 178.441 176.117 -0.168 0.000 1.100 97 I CA 0.845 62.043 61.300 -0.171 0.000 1.374 97 I CB -1.063 36.822 38.000 -0.191 0.000 1.057 97 I HN 0.076 nan 8.210 nan 0.000 0.413 98 S N 0.274 115.876 115.700 -0.164 0.000 2.370 98 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 98 S C 1.952 176.466 174.600 -0.144 0.000 1.033 98 S CA 1.622 59.722 58.200 -0.166 0.000 1.011 98 S CB -0.288 62.843 63.200 -0.115 0.000 0.852 98 S HN 0.491 nan 8.310 nan 0.000 0.457 99 E N 1.070 121.206 120.200 -0.106 0.000 2.077 99 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 99 E C 2.189 178.749 176.600 -0.067 0.000 0.989 99 E CA 1.461 57.819 56.400 -0.071 0.000 0.800 99 E CB -0.154 29.526 29.700 -0.033 0.000 0.746 99 E HN 0.619 nan 8.360 nan 0.000 0.452 100 S N 0.322 115.980 115.700 -0.070 0.000 2.382 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 100 S C 2.041 176.590 174.600 -0.084 0.000 1.027 100 S CA 1.146 59.310 58.200 -0.059 0.000 0.991 100 S CB -0.543 62.630 63.200 -0.045 0.000 0.823 100 S HN 0.332 nan 8.310 nan 0.000 0.469 101 I N 2.374 122.847 120.570 -0.162 0.000 2.202 101 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 101 I C 2.432 178.446 176.117 -0.172 0.000 1.091 101 I CA 1.111 62.270 61.300 -0.235 0.000 1.368 101 I CB -0.642 37.060 38.000 -0.497 0.000 1.058 101 I HN 0.268 nan 8.210 nan 0.000 0.410 102 N N 1.177 119.789 118.700 -0.146 0.000 2.137 102 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 102 N C 1.632 177.117 175.510 -0.043 0.000 1.017 102 N CA 1.599 54.592 53.050 -0.095 0.000 0.859 102 N CB -0.759 37.682 38.487 -0.076 0.000 1.002 102 N HN 0.369 nan 8.380 nan 0.000 0.428 103 N N 0.859 119.539 118.700 -0.033 0.000 2.120 103 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 103 N C 1.665 177.194 175.510 0.033 0.000 1.024 103 N CA 0.901 53.953 53.050 0.004 0.000 0.852 103 N CB -0.117 38.367 38.487 -0.005 0.000 1.003 103 N HN 0.228 nan 8.380 nan 0.000 0.424 104 I N -0.541 120.035 120.570 0.009 0.000 2.179 104 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 104 I C 1.999 178.157 176.117 0.069 0.000 1.088 104 I CA 0.731 62.055 61.300 0.040 0.000 1.357 104 I CB -0.404 37.611 38.000 0.025 0.000 1.051 104 I HN 0.019 nan 8.210 nan 0.000 0.409 105 V N 1.084 121.003 119.914 0.008 0.000 2.343 105 V HA -0.334 3.785 4.120 -0.000 0.000 0.247 105 V C 2.233 178.409 176.094 0.138 0.000 1.051 105 V CA 2.424 64.740 62.300 0.026 0.000 1.036 105 V CB -0.738 31.018 31.823 -0.113 0.000 0.654 105 V HN 0.482 nan 8.190 nan 0.000 0.451 106 D N -0.666 119.791 120.400 0.095 0.000 2.117 106 D HA -0.253 4.387 4.640 -0.000 0.000 0.197 106 D C 2.073 178.425 176.300 0.086 0.000 0.987 106 D CA 1.754 55.809 54.000 0.091 0.000 0.829 106 D CB -0.157 40.680 40.800 0.062 0.000 0.961 106 D HN 0.645 nan 8.370 nan 0.000 0.460 107 H N -0.813 118.273 119.070 0.027 0.000 2.423 107 H HA 0.110 4.666 4.556 -0.000 0.000 0.297 107 H C 1.894 177.232 175.328 0.015 0.000 1.075 107 H CA 1.591 57.650 56.048 0.019 0.000 1.342 107 H CB -0.126 29.647 29.762 0.019 0.000 1.395 107 H HN 0.185 nan 8.280 nan 0.000 0.530 108 A N 0.588 123.487 122.820 0.131 0.000 1.902 108 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 108 A C 2.440 179.958 177.584 -0.111 0.000 1.181 108 A CA 1.623 53.696 52.037 0.059 0.000 0.623 108 A CB -0.755 18.333 19.000 0.147 0.000 0.818 108 A HN 0.503 nan 8.150 nan 0.000 0.443 109 I N -0.579 119.954 120.570 -0.062 0.000 2.179 109 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 109 I C 2.463 178.496 176.117 -0.141 0.000 1.088 109 I CA 1.756 62.964 61.300 -0.153 0.000 1.357 109 I CB -0.303 37.678 38.000 -0.031 0.000 1.051 109 I HN 0.293 nan 8.210 nan 0.000 0.409 110 K N 0.520 120.837 120.400 -0.139 0.000 2.147 110 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 110 K C 1.959 178.446 176.600 -0.189 0.000 1.049 110 K CA 1.767 57.956 56.287 -0.164 0.000 0.936 110 K CB -0.153 32.223 32.500 -0.207 0.000 0.722 110 K HN 0.385 nan 8.250 nan 0.000 0.446 111 S N 0.265 115.823 115.700 -0.236 0.000 2.575 111 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 111 S C 0.142 174.686 174.600 -0.094 0.000 0.966 111 S CA -0.238 57.866 58.200 -0.161 0.000 0.911 111 S CB -0.074 63.038 63.200 -0.146 0.000 0.780 111 S HN 0.185 nan 8.310 nan 0.000 0.514 112 K N 0.738 121.060 120.400 -0.130 0.000 3.160 112 K HA -0.162 4.158 4.320 -0.000 0.000 0.280 112 K C -0.790 175.739 176.600 -0.117 0.000 1.154 112 K CA 0.897 57.123 56.287 -0.103 0.000 0.822 112 K CB -1.789 30.730 32.500 0.033 0.000 1.239 112 K HN 0.468 nan 8.250 nan 0.000 0.489 113 D N 0.634 120.928 120.400 -0.176 0.000 2.517 113 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 113 D C 0.852 177.110 176.300 -0.069 0.000 1.158 113 D CA -0.110 53.864 54.000 -0.044 0.000 0.992 113 D CB 0.263 41.091 40.800 0.046 0.000 1.058 113 D HN 0.207 nan 8.370 nan 0.000 0.516 114 H N 1.633 120.775 119.070 0.120 0.000 2.535 114 H HA 0.083 4.639 4.556 -0.000 0.000 0.273 114 H C 1.704 177.166 175.328 0.225 0.000 0.983 114 H CA 0.836 56.972 56.048 0.148 0.000 1.238 114 H CB 0.496 30.278 29.762 0.034 0.000 1.412 114 H HN 0.494 nan 8.280 nan 0.000 0.562 115 A N 0.527 123.519 122.820 0.286 0.000 1.902 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 115 A C 2.540 180.341 177.584 0.362 0.000 1.181 115 A CA 1.993 54.214 52.037 0.305 0.000 0.623 115 A CB -0.745 18.415 19.000 0.267 0.000 0.818 115 A HN 0.298 nan 8.150 nan 0.000 0.443 116 T N -0.995 113.765 114.554 0.345 0.000 2.777 116 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 116 T C 1.603 176.419 174.700 0.194 0.000 1.040 116 T CA 1.367 63.641 62.100 0.291 0.000 1.141 116 T CB -0.399 68.647 68.868 0.297 0.000 0.868 116 T HN 0.462 nan 8.240 nan 0.000 0.444 117 F N 2.944 122.935 119.950 0.068 0.000 2.065 117 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 117 F C 2.400 178.232 175.800 0.053 0.000 1.112 117 F CA 1.631 59.654 58.000 0.038 0.000 1.212 117 F CB -0.321 38.709 39.000 0.050 0.000 0.975 117 F HN 0.108 nan 8.300 nan 0.000 0.476 118 N N 0.214 119.132 118.700 0.364 0.000 2.120 118 N HA -0.281 4.459 4.740 -0.000 0.000 0.188 118 N C 2.167 177.735 175.510 0.097 0.000 1.024 118 N CA 1.754 54.950 53.050 0.244 0.000 0.852 118 N CB -0.662 38.002 38.487 0.295 0.000 1.003 118 N HN 0.479 nan 8.380 nan 0.000 0.424 119 F N 1.622 121.547 119.950 -0.042 0.000 2.161 119 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 119 F C 2.024 177.701 175.800 -0.205 0.000 1.089 119 F CA 1.014 58.934 58.000 -0.133 0.000 1.282 119 F CB -0.196 38.462 39.000 -0.570 0.000 1.010 119 F HN -0.008 nan 8.300 nan 0.000 0.485 120 L N 0.416 121.318 121.223 -0.534 0.000 2.551 120 L HA -0.122 4.218 4.340 -0.000 0.000 0.228 120 L C 2.213 178.616 176.870 -0.779 0.000 1.153 120 L CA 0.104 54.484 54.840 -0.766 0.000 0.851 120 L CB -0.601 41.198 42.059 -0.433 0.000 0.959 120 L HN 0.215 nan 8.230 nan 0.000 0.451 121 Q N 0.156 119.623 119.800 -0.555 0.000 2.124 121 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 121 Q C 2.059 177.873 176.000 -0.311 0.000 0.977 121 Q CA 1.677 57.244 55.803 -0.394 0.000 0.850 121 Q CB -0.432 28.178 28.738 -0.214 0.000 0.901 121 Q HN 0.765 nan 8.270 nan 0.000 0.429 122 W N -0.351 120.806 121.300 -0.237 0.000 2.374 122 W HA -0.201 4.459 4.660 -0.000 0.000 0.288 122 W C 1.606 178.048 176.519 -0.128 0.000 1.218 122 W CA 0.740 57.984 57.345 -0.169 0.000 1.245 122 W CB -1.193 28.155 29.460 -0.186 0.000 1.126 122 W HN 0.081 nan 8.180 nan 0.000 0.545 123 Y N 2.267 121.677 120.300 -1.485 0.000 2.243 123 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 123 Y C 2.679 178.153 175.900 -0.710 0.000 1.124 123 Y CA 1.553 58.744 58.100 -1.514 0.000 1.159 123 Y CB -0.993 36.283 38.460 -1.974 0.000 1.008 123 Y HN -0.186 nan 8.280 nan 0.000 0.527 124 V N 0.605 120.161 119.914 -0.596 0.000 2.255 124 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 124 V C 2.721 178.671 176.094 -0.241 0.000 1.051 124 V CA 2.119 64.160 62.300 -0.433 0.000 1.018 124 V CB -1.657 29.942 31.823 -0.373 0.000 0.641 124 V HN 0.494 nan 8.190 nan 0.000 0.445 125 A N -0.690 122.032 122.820 -0.163 0.000 1.877 125 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 125 A C 2.192 179.802 177.584 0.043 0.000 1.186 125 A CA 1.924 53.947 52.037 -0.024 0.000 0.620 125 A CB -0.495 18.510 19.000 0.009 0.000 0.822 125 A HN 0.629 nan 8.150 nan 0.000 0.443 126 E N -1.145 119.076 120.200 0.034 0.000 2.106 126 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 126 E C 2.253 178.893 176.600 0.066 0.000 0.984 126 E CA 1.278 57.744 56.400 0.109 0.000 0.806 126 E CB -0.094 29.741 29.700 0.226 0.000 0.750 126 E HN 0.657 nan 8.360 nan 0.000 0.458 127 Q N 0.325 120.077 119.800 -0.080 0.000 2.119 127 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 127 Q C 1.844 177.852 176.000 0.012 0.000 0.972 127 Q CA 1.824 57.576 55.803 -0.085 0.000 0.847 127 Q CB -0.325 28.215 28.738 -0.331 0.000 0.903 127 Q HN 0.366 nan 8.270 nan 0.000 0.433 128 H N 0.157 119.187 119.070 -0.067 0.000 2.353 128 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 128 H C 1.822 177.177 175.328 0.045 0.000 1.090 128 H CA 2.029 58.066 56.048 -0.018 0.000 1.327 128 H CB -0.004 29.735 29.762 -0.038 0.000 1.383 128 H HN 0.325 nan 8.280 nan 0.000 0.508 129 E N 0.830 121.013 120.200 -0.029 0.000 2.077 129 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 129 E C 1.969 178.580 176.600 0.018 0.000 0.989 129 E CA 1.497 57.874 56.400 -0.039 0.000 0.800 129 E CB -0.002 29.736 29.700 0.065 0.000 0.746 129 E HN 0.733 nan 8.360 nan 0.000 0.452 130 E N 0.335 120.603 120.200 0.114 0.000 2.072 130 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 130 E C 2.128 178.901 176.600 0.288 0.000 0.985 130 E CA 0.932 57.475 56.400 0.239 0.000 0.801 130 E CB -0.101 29.807 29.700 0.347 0.000 0.750 130 E HN 0.322 nan 8.360 nan 0.000 0.452 131 E N 0.623 120.924 120.200 0.168 0.000 2.077 131 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 131 E C 2.142 178.861 176.600 0.198 0.000 0.989 131 E CA 1.034 57.560 56.400 0.211 0.000 0.800 131 E CB 0.183 29.950 29.700 0.113 0.000 0.746 131 E HN 0.040 nan 8.360 nan 0.000 0.452 132 V N 1.387 121.289 119.914 -0.020 0.000 2.332 132 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 132 V C 2.460 178.537 176.094 -0.029 0.000 1.055 132 V CA 1.586 63.840 62.300 -0.078 0.000 1.038 132 V CB -0.515 31.169 31.823 -0.232 0.000 0.651 132 V HN 0.345 nan 8.190 nan 0.000 0.450 133 L N -0.487 120.744 121.223 0.013 0.000 2.012 133 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 133 L C 2.154 178.971 176.870 -0.088 0.000 1.073 133 L CA 2.125 56.944 54.840 -0.034 0.000 0.748 133 L CB -0.707 41.352 42.059 0.000 0.000 0.891 133 L HN 0.248 nan 8.230 nan 0.000 0.431 134 F N 0.009 119.986 119.950 0.044 0.000 2.186 134 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 134 F C 2.543 178.243 175.800 -0.167 0.000 1.090 134 F CA 1.634 59.687 58.000 0.087 0.000 1.307 134 F CB -0.530 38.621 39.000 0.252 0.000 1.019 134 F HN 0.085 nan 8.300 nan 0.000 0.489 135 K N 0.763 121.022 120.400 -0.236 0.000 2.032 135 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 135 K C 1.486 177.884 176.600 -0.336 0.000 1.048 135 K CA 2.115 58.008 56.287 -0.657 0.000 0.927 135 K CB -0.584 31.628 32.500 -0.481 0.000 0.712 135 K HN 0.167 nan 8.250 nan 0.000 0.441 136 D N 0.697 120.974 120.400 -0.205 0.000 2.117 136 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 136 D C 2.113 178.297 176.300 -0.193 0.000 0.987 136 D CA 1.054 54.955 54.000 -0.166 0.000 0.829 136 D CB -0.149 40.584 40.800 -0.111 0.000 0.961 136 D HN 0.308 nan 8.370 nan 0.000 0.460 137 I N 0.313 120.738 120.570 -0.242 0.000 2.252 137 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 137 I C 2.321 178.226 176.117 -0.353 0.000 1.102 137 I CA 0.364 61.454 61.300 -0.350 0.000 1.385 137 I CB -0.086 37.549 38.000 -0.608 0.000 1.064 137 I HN -0.001 nan 8.210 nan 0.000 0.414 138 L N 0.955 122.045 121.223 -0.222 0.000 2.012 138 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 138 L C 1.946 178.710 176.870 -0.177 0.000 1.073 138 L CA 2.038 56.793 54.840 -0.141 0.000 0.748 138 L CB -0.830 41.197 42.059 -0.053 0.000 0.891 138 L HN 0.162 nan 8.230 nan 0.000 0.431 139 D N -0.408 119.871 120.400 -0.202 0.000 2.133 139 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 139 D C 2.200 178.372 176.300 -0.213 0.000 0.997 139 D CA 1.272 55.163 54.000 -0.180 0.000 0.840 139 D CB 0.014 40.711 40.800 -0.171 0.000 0.947 139 D HN 0.173 nan 8.370 nan 0.000 0.452 140 K N 0.335 120.562 120.400 -0.289 0.000 2.062 140 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 140 K C 2.108 178.499 176.600 -0.350 0.000 1.051 140 K CA 0.499 56.540 56.287 -0.410 0.000 0.941 140 K CB -0.381 31.691 32.500 -0.714 0.000 0.719 140 K HN 0.145 nan 8.250 nan 0.000 0.440 141 I N 0.794 121.179 120.570 -0.308 0.000 2.208 141 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 141 I C 1.876 177.902 176.117 -0.152 0.000 1.097 141 I CA 1.501 62.661 61.300 -0.233 0.000 1.363 141 I CB -0.221 37.636 38.000 -0.238 0.000 1.051 141 I HN 0.274 nan 8.210 nan 0.000 0.413 142 E N 0.335 120.456 120.200 -0.133 0.000 2.152 142 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 142 E C 2.097 178.640 176.600 -0.096 0.000 0.983 142 E CA 0.839 57.185 56.400 -0.089 0.000 0.818 142 E CB -0.077 29.583 29.700 -0.067 0.000 0.758 142 E HN 0.332 nan 8.360 nan 0.000 0.467 143 L N 0.982 122.126 121.223 -0.131 0.000 2.093 143 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 143 L C 1.961 178.761 176.870 -0.117 0.000 1.085 143 L CA 1.433 56.198 54.840 -0.126 0.000 0.755 143 L CB -0.063 41.899 42.059 -0.162 0.000 0.904 143 L HN 0.048 nan 8.230 nan 0.000 0.435 144 I N -0.590 119.896 120.570 -0.140 0.000 2.235 144 I HA 0.129 4.299 4.170 -0.000 0.000 0.241 144 I C 1.411 177.487 176.117 -0.068 0.000 1.085 144 I CA 0.680 61.913 61.300 -0.111 0.000 1.378 144 I CB -0.828 37.089 38.000 -0.137 0.000 1.076 144 I HN 0.440 nan 8.210 nan 0.000 0.415 145 G N 1.571 110.333 108.800 -0.063 0.000 2.796 145 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.571 145 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.571 145 G C 0.020 174.911 174.900 -0.014 0.000 1.370 145 G CA 0.133 45.212 45.100 -0.034 0.000 0.856 145 G HN 0.622 nan 8.290 nan 0.000 0.538 146 N N -0.817 117.884 118.700 0.003 0.000 2.204 146 N HA 0.297 5.037 4.740 -0.000 0.000 0.219 146 N C 0.339 175.862 175.510 0.022 0.000 1.151 146 N CA 0.367 53.432 53.050 0.025 0.000 0.867 146 N CB 0.665 39.176 38.487 0.041 0.000 1.043 146 N HN 0.747 nan 8.380 nan 0.000 0.516 147 E N 0.236 120.436 120.200 0.001 0.000 2.227 147 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 147 E C -0.480 176.089 176.600 -0.052 0.000 0.990 147 E CA -1.117 55.270 56.400 -0.021 0.000 0.856 147 E CB 0.631 30.316 29.700 -0.025 0.000 1.159 147 E HN 0.121 nan 8.360 nan 0.000 0.401 148 N N 1.979 120.604 118.700 -0.125 0.000 2.667 148 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 148 N C -0.905 174.427 175.510 -0.296 0.000 1.038 148 N CA 1.426 54.306 53.050 -0.285 0.000 0.749 148 N CB -1.623 36.757 38.487 -0.179 0.000 0.892 148 N HN 0.789 nan 8.380 nan 0.000 0.546 149 H N -4.156 114.948 119.070 0.056 0.000 3.211 149 H HA -0.208 4.348 4.556 -0.000 0.000 0.240 149 H C 1.618 177.018 175.328 0.120 0.000 1.148 149 H CA 1.004 57.113 56.048 0.103 0.000 1.160 149 H CB -1.261 28.572 29.762 0.118 0.000 1.232 149 H HN 0.527 nan 8.280 nan 0.000 0.321 150 G N 0.928 109.803 108.800 0.125 0.000 2.476 150 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 150 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 150 G C 1.579 176.525 174.900 0.075 0.000 1.164 150 G CA 1.234 46.377 45.100 0.072 0.000 0.768 150 G HN 0.379 nan 8.290 nan 0.000 0.560 151 L N -0.962 120.325 121.223 0.107 0.000 2.042 151 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 151 L C 2.608 179.555 176.870 0.129 0.000 1.076 151 L CA 1.557 56.464 54.840 0.111 0.000 0.749 151 L CB -0.502 41.643 42.059 0.142 0.000 0.893 151 L HN 0.351 nan 8.230 nan 0.000 0.432 152 Y N 0.726 121.068 120.300 0.070 0.000 2.128 152 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 152 Y C 2.339 178.262 175.900 0.038 0.000 1.154 152 Y CA 1.590 59.723 58.100 0.056 0.000 1.149 152 Y CB -0.356 38.139 38.460 0.059 0.000 0.976 152 Y HN -0.002 nan 8.280 nan 0.000 0.505 153 L N -0.268 120.896 121.223 -0.098 0.000 2.046 153 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 153 L C 2.804 179.572 176.870 -0.169 0.000 1.077 153 L CA 1.261 55.986 54.840 -0.192 0.000 0.747 153 L CB -1.112 40.927 42.059 -0.034 0.000 0.896 153 L HN 0.367 nan 8.230 nan 0.000 0.432 154 A N -0.108 122.645 122.820 -0.111 0.000 1.902 154 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 154 A C 1.964 179.482 177.584 -0.110 0.000 1.181 154 A CA 2.135 54.101 52.037 -0.118 0.000 0.623 154 A CB -0.649 18.281 19.000 -0.118 0.000 0.818 154 A HN 0.426 nan 8.150 nan 0.000 0.443 155 D N -1.192 119.145 120.400 -0.105 0.000 2.144 155 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 155 D C 2.125 178.340 176.300 -0.141 0.000 0.984 155 D CA 1.217 55.163 54.000 -0.090 0.000 0.834 155 D CB -0.013 40.776 40.800 -0.018 0.000 0.955 155 D HN 0.320 nan 8.370 nan 0.000 0.465 156 Q N -0.856 118.795 119.800 -0.249 0.000 2.119 156 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 156 Q C 1.904 177.810 176.000 -0.157 0.000 0.972 156 Q CA 0.802 56.455 55.803 -0.251 0.000 0.847 156 Q CB -0.558 27.918 28.738 -0.436 0.000 0.903 156 Q HN 0.533 nan 8.270 nan 0.000 0.433 157 Y N 1.149 121.303 120.300 -0.244 0.000 2.145 157 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 157 Y C 2.206 177.957 175.900 -0.248 0.000 1.145 157 Y CA 1.363 59.327 58.100 -0.226 0.000 1.148 157 Y CB -0.204 38.114 38.460 -0.238 0.000 0.981 157 Y HN -0.151 nan 8.280 nan 0.000 0.507 158 V N 0.910 120.691 119.914 -0.221 0.000 2.407 158 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 158 V C 2.397 178.337 176.094 -0.257 0.000 1.055 158 V CA 2.235 64.313 62.300 -0.370 0.000 1.049 158 V CB -0.730 30.875 31.823 -0.362 0.000 0.662 158 V HN 0.348 nan 8.190 nan 0.000 0.455 159 K N 0.404 120.709 120.400 -0.158 0.000 2.063 159 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 159 K C 2.186 178.722 176.600 -0.107 0.000 1.048 159 K CA 1.711 57.949 56.287 -0.082 0.000 0.928 159 K CB -0.623 31.839 32.500 -0.063 0.000 0.713 159 K HN 0.499 nan 8.250 nan 0.000 0.442 160 G N 1.341 110.026 108.800 -0.192 0.000 2.440 160 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 160 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 160 G C 1.499 176.273 174.900 -0.210 0.000 1.154 160 G CA 1.025 46.003 45.100 -0.203 0.000 0.767 160 G HN 0.274 nan 8.290 nan 0.000 0.552 161 I N 1.369 121.752 120.570 -0.313 0.000 2.179 161 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 161 I C 3.338 179.445 176.117 -0.017 0.000 1.088 161 I CA 0.970 62.130 61.300 -0.232 0.000 1.357 161 I CB -0.330 37.440 38.000 -0.383 0.000 1.051 161 I HN 0.247 nan 8.210 nan 0.000 0.409 162 A N 1.012 123.878 122.820 0.077 0.000 1.892 162 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 162 A C 2.320 179.956 177.584 0.086 0.000 1.188 162 A CA 2.000 54.153 52.037 0.193 0.000 0.631 162 A CB -0.553 18.578 19.000 0.218 0.000 0.822 162 A HN 0.358 nan 8.150 nan 0.000 0.447 163 K N 0.051 120.471 120.400 0.033 0.000 2.097 163 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 163 K C 2.395 179.000 176.600 0.008 0.000 1.050 163 K CA 1.472 57.770 56.287 0.019 0.000 0.938 163 K CB -0.195 32.305 32.500 -0.000 0.000 0.718 163 K HN 0.675 nan 8.250 nan 0.000 0.442 164 S N 0.949 116.642 115.700 -0.013 0.000 2.423 164 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 164 S C 1.845 176.448 174.600 0.005 0.000 1.014 164 S CA 0.654 58.844 58.200 -0.017 0.000 0.965 164 S CB -0.104 63.067 63.200 -0.047 0.000 0.785 164 S HN 0.226 nan 8.310 nan 0.000 0.495 165 R N 1.003 121.518 120.500 0.025 0.000 2.275 165 R HA 0.258 4.598 4.340 -0.000 0.000 0.199 165 R C 0.768 177.089 176.300 0.035 0.000 0.989 165 R CA 0.264 56.386 56.100 0.037 0.000 1.016 165 R CB 0.055 30.391 30.300 0.060 0.000 0.918 165 R HN 0.431 nan 8.270 nan 0.000 0.473 1002 Q N 0.370 120.011 119.800 -0.264 0.000 2.181 1002 Q HA -0.231 4.109 4.340 -0.000 0.000 0.313 1002 Q C 0.594 176.519 176.000 -0.124 0.000 1.105 1002 Q CA 0.909 56.626 55.803 -0.144 0.000 0.984 1002 Q CB -1.864 26.852 28.738 -0.037 0.000 1.314 1002 Q HN 0.266 nan 8.270 nan 0.000 0.525 1003 S N -0.178 115.198 115.700 -0.540 0.000 2.855 1003 S HA -0.277 4.193 4.470 -0.000 0.000 0.444 1003 S C 0.851 175.109 174.600 -0.570 0.000 0.933 1003 S CA 1.128 59.106 58.200 -0.370 0.000 1.142 1003 S CB -1.160 61.925 63.200 -0.192 0.000 0.789 1003 S HN 0.683 nan 8.310 nan 0.000 0.487 1004 H N 2.292 121.382 119.070 0.033 0.000 2.315 1004 H HA -0.274 4.282 4.556 -0.000 0.000 0.336 1004 H C 1.171 176.518 175.328 0.032 0.000 0.907 1004 H CA 1.349 57.387 56.048 -0.017 0.000 1.144 1004 H CB -1.462 28.302 29.762 0.003 0.000 1.498 1004 H HN 0.862 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.086 119.070 0.027 0.000 2.539 1005 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1005 H CA 0.000 56.074 56.048 0.043 0.000 1.023 1005 H CB 0.000 29.776 29.762 0.023 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496