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 3bvl_1_E 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 0.000 177.266 177.300 -0.056 0.000 1.155 0 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 0 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 1 M N 0.263 119.814 119.600 -0.081 0.000 2.556 1 M HA 0.207 4.687 4.480 -0.000 0.000 0.245 1 M C 0.162 176.432 176.300 -0.050 0.000 1.128 1 M CA 0.678 55.937 55.300 -0.069 0.000 1.069 1 M CB 0.150 32.691 32.600 -0.098 0.000 1.469 1 M HN 0.209 nan 8.290 nan 0.000 0.494 2 L N -0.423 120.769 121.223 -0.052 0.000 2.322 2 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 2 L C 0.622 177.493 176.870 0.002 0.000 1.012 2 L CA -0.983 53.848 54.840 -0.015 0.000 0.815 2 L CB 1.734 43.784 42.059 -0.015 0.000 1.295 2 L HN 0.066 nan 8.230 nan 0.000 0.438 3 S N 0.061 115.775 115.700 0.023 0.000 2.593 3 S HA 0.161 4.631 4.470 -0.000 0.000 0.269 3 S C 0.797 175.412 174.600 0.024 0.000 1.334 3 S CA -0.530 57.685 58.200 0.025 0.000 1.015 3 S CB 1.107 64.329 63.200 0.037 0.000 0.912 3 S HN 0.644 nan 8.310 nan 0.000 0.541 4 K N 0.727 121.140 120.400 0.021 0.000 2.074 4 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 4 K C 1.375 177.989 176.600 0.025 0.000 1.048 4 K CA 2.058 58.356 56.287 0.018 0.000 0.926 4 K CB -0.341 32.169 32.500 0.017 0.000 0.713 4 K HN 0.631 nan 8.250 nan 0.000 0.444 5 D N 0.632 121.055 120.400 0.040 0.000 2.097 5 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 5 D C 1.842 178.162 176.300 0.033 0.000 0.989 5 D CA 0.902 54.932 54.000 0.050 0.000 0.827 5 D CB -0.075 40.788 40.800 0.105 0.000 0.966 5 D HN 0.070 nan 8.370 nan 0.000 0.456 6 I N 0.785 121.385 120.570 0.051 0.000 2.315 6 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 6 I C 2.460 178.604 176.117 0.044 0.000 1.117 6 I CA 0.618 61.951 61.300 0.054 0.000 1.404 6 I CB -0.761 37.292 38.000 0.087 0.000 1.071 6 I HN 0.053 nan 8.210 nan 0.000 0.419 7 I N 0.813 121.402 120.570 0.032 0.000 2.163 7 I HA -0.360 3.809 4.170 -0.000 0.000 0.243 7 I C 2.675 178.800 176.117 0.014 0.000 1.085 7 I CA 1.534 62.846 61.300 0.019 0.000 1.347 7 I CB -0.395 37.607 38.000 0.004 0.000 1.044 7 I HN 0.222 nan 8.210 nan 0.000 0.408 8 K N 1.323 121.727 120.400 0.007 0.000 2.026 8 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 8 K C 2.191 178.785 176.600 -0.010 0.000 1.048 8 K CA 1.524 57.811 56.287 -0.001 0.000 0.929 8 K CB -0.130 32.367 32.500 -0.005 0.000 0.713 8 K HN 0.230 nan 8.250 nan 0.000 0.439 9 L N 0.910 122.115 121.223 -0.030 0.000 2.083 9 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 9 L C 2.391 179.257 176.870 -0.006 0.000 1.083 9 L CA 0.933 55.742 54.840 -0.052 0.000 0.752 9 L CB -0.284 41.702 42.059 -0.123 0.000 0.899 9 L HN 0.237 nan 8.230 nan 0.000 0.433 10 L N -0.740 120.499 121.223 0.027 0.000 2.072 10 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 10 L C 2.116 179.016 176.870 0.050 0.000 1.079 10 L CA 1.238 56.115 54.840 0.062 0.000 0.752 10 L CB -0.528 41.598 42.059 0.112 0.000 0.906 10 L HN 0.293 nan 8.230 nan 0.000 0.436 11 N N 0.015 118.735 118.700 0.034 0.000 2.104 11 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 11 N C 1.718 177.246 175.510 0.030 0.000 1.024 11 N CA 1.263 54.330 53.050 0.028 0.000 0.853 11 N CB 0.024 38.522 38.487 0.018 0.000 1.008 11 N HN 0.310 nan 8.380 nan 0.000 0.424 12 E N -0.133 120.081 120.200 0.023 0.000 2.110 12 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 12 E C 1.791 178.415 176.600 0.040 0.000 0.988 12 E CA 0.784 57.200 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 0.279 nan 8.360 nan 0.000 0.458 13 Q N 0.463 120.289 119.800 0.042 0.000 2.119 13 Q HA -0.106 4.233 4.340 -0.000 0.000 0.201 13 Q C 2.070 178.116 176.000 0.077 0.000 0.972 13 Q CA 0.962 56.805 55.803 0.066 0.000 0.847 13 Q CB -0.050 28.737 28.738 0.082 0.000 0.903 13 Q HN 0.107 nan 8.270 nan 0.000 0.433 14 V N 1.404 121.353 119.914 0.058 0.000 2.287 14 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 14 V C 2.296 178.431 176.094 0.067 0.000 1.053 14 V CA 2.082 64.412 62.300 0.050 0.000 1.027 14 V CB -0.834 31.010 31.823 0.035 0.000 0.646 14 V HN 0.556 nan 8.190 nan 0.000 0.447 15 N N 0.290 119.030 118.700 0.065 0.000 2.120 15 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 15 N C 1.925 177.492 175.510 0.094 0.000 1.024 15 N CA 1.662 54.756 53.050 0.073 0.000 0.852 15 N CB -0.080 38.443 38.487 0.059 0.000 1.003 15 N HN 0.510 nan 8.380 nan 0.000 0.424 16 K N 0.518 120.979 120.400 0.101 0.000 2.063 16 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 16 K C 1.829 178.528 176.600 0.165 0.000 1.048 16 K CA 1.083 57.450 56.287 0.133 0.000 0.928 16 K CB -0.018 32.551 32.500 0.116 0.000 0.713 16 K HN 0.239 nan 8.250 nan 0.000 0.442 17 E N 0.518 120.814 120.200 0.159 0.000 2.106 17 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 17 E C 2.026 178.729 176.600 0.172 0.000 0.984 17 E CA 1.090 57.602 56.400 0.187 0.000 0.806 17 E CB -0.079 29.731 29.700 0.183 0.000 0.750 17 E HN 0.377 nan 8.360 nan 0.000 0.458 18 M N 0.884 120.575 119.600 0.152 0.000 2.132 18 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 18 M C 2.215 178.595 176.300 0.133 0.000 1.065 18 M CA 1.015 56.417 55.300 0.171 0.000 1.122 18 M CB -0.372 32.323 32.600 0.158 0.000 1.365 18 M HN 0.061 nan 8.290 nan 0.000 0.411 19 N N -0.056 118.714 118.700 0.117 0.000 2.120 19 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 19 N C 1.763 177.317 175.510 0.073 0.000 1.024 19 N CA 1.699 54.801 53.050 0.086 0.000 0.852 19 N CB 0.013 38.552 38.487 0.086 0.000 1.003 19 N HN 0.210 nan 8.380 nan 0.000 0.424 20 S N -0.065 115.728 115.700 0.156 0.000 2.356 20 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 20 S C 2.105 176.814 174.600 0.183 0.000 1.032 20 S CA 1.724 60.049 58.200 0.207 0.000 1.005 20 S CB -0.623 62.852 63.200 0.458 0.000 0.867 20 S HN 0.486 nan 8.310 nan 0.000 0.449 21 S N 1.375 117.178 115.700 0.171 0.000 2.365 21 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 21 S C 1.828 176.478 174.600 0.082 0.000 1.039 21 S CA 1.823 60.097 58.200 0.124 0.000 1.033 21 S CB -0.775 62.490 63.200 0.110 0.000 0.887 21 S HN 0.643 nan 8.310 nan 0.000 0.447 22 N N 1.161 119.893 118.700 0.054 0.000 2.188 22 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 22 N C 1.588 177.110 175.510 0.021 0.000 1.018 22 N CA 0.956 54.027 53.050 0.036 0.000 0.858 22 N CB -0.744 37.762 38.487 0.033 0.000 0.989 22 N HN 0.372 nan 8.380 nan 0.000 0.426 23 L N -0.030 121.155 121.223 -0.063 0.000 2.012 23 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 23 L C 1.617 178.377 176.870 -0.183 0.000 1.073 23 L CA 1.687 56.413 54.840 -0.190 0.000 0.748 23 L CB -0.857 40.909 42.059 -0.488 0.000 0.891 23 L HN 0.112 nan 8.230 nan 0.000 0.431 24 Y N -1.364 118.921 120.300 -0.024 0.000 2.293 24 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 24 Y C 2.464 178.400 175.900 0.060 0.000 1.137 24 Y CA 1.158 59.265 58.100 0.012 0.000 1.202 24 Y CB -0.459 38.033 38.460 0.053 0.000 0.990 24 Y HN 0.157 nan 8.280 nan 0.000 0.537 25 M N -1.144 118.569 119.600 0.188 0.000 2.159 25 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 25 M C 2.486 178.926 176.300 0.234 0.000 1.063 25 M CA 1.547 56.964 55.300 0.194 0.000 1.110 25 M CB -1.282 31.389 32.600 0.119 0.000 1.374 25 M HN 0.251 nan 8.290 nan 0.000 0.411 26 S N 0.145 115.964 115.700 0.198 0.000 2.368 26 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 26 S C 1.980 176.778 174.600 0.330 0.000 1.029 26 S CA 0.996 59.360 58.200 0.274 0.000 0.988 26 S CB -0.010 63.353 63.200 0.271 0.000 0.838 26 S HN 0.412 nan 8.310 nan 0.000 0.462 27 M N 0.811 120.499 119.600 0.147 0.000 2.117 27 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 27 M C 2.591 178.976 176.300 0.143 0.000 1.065 27 M CA 1.617 56.860 55.300 -0.096 0.000 1.114 27 M CB -0.561 31.855 32.600 -0.307 0.000 1.361 27 M HN 0.459 nan 8.290 nan 0.000 0.408 28 S N -0.317 115.529 115.700 0.243 0.000 2.359 28 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 28 S C 2.073 176.923 174.600 0.418 0.000 1.035 28 S CA 2.074 60.466 58.200 0.321 0.000 1.018 28 S CB -0.348 63.114 63.200 0.436 0.000 0.876 28 S HN 0.500 nan 8.310 nan 0.000 0.448 29 S N -0.618 115.343 115.700 0.435 0.000 2.368 29 S HA -0.159 4.310 4.470 -0.000 0.000 0.225 29 S C 1.454 176.311 174.600 0.428 0.000 1.030 29 S CA 1.592 60.046 58.200 0.423 0.000 0.999 29 S CB -0.797 62.599 63.200 0.326 0.000 0.844 29 S HN 0.790 nan 8.310 nan 0.000 0.459 30 W N 1.321 122.797 121.300 0.294 0.000 2.335 30 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 30 W C 2.586 179.310 176.519 0.342 0.000 1.213 30 W CA 1.805 59.353 57.345 0.339 0.000 1.274 30 W CB -0.888 28.744 29.460 0.287 0.000 1.148 30 W HN 0.356 nan 8.180 nan 0.000 0.498 31 C N -0.992 118.645 119.300 0.561 0.000 2.413 31 C HA -0.233 4.227 4.460 -0.000 0.000 0.276 31 C C 2.442 177.535 174.990 0.171 0.000 1.236 31 C CA 1.176 60.411 59.018 0.362 0.000 1.735 31 C CB -1.778 26.099 27.740 0.229 0.000 2.031 31 C HN 0.425 nan 8.230 nan 0.000 0.474 32 Y N 1.385 121.794 120.300 0.182 0.000 2.207 32 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 32 Y C 2.839 178.748 175.900 0.015 0.000 1.156 32 Y CA 1.793 59.949 58.100 0.094 0.000 1.182 32 Y CB -0.391 38.118 38.460 0.081 0.000 0.979 32 Y HN 0.505 nan 8.280 nan 0.000 0.521 33 T N -4.142 110.489 114.554 0.129 0.000 3.129 33 T HA -0.024 4.326 4.350 -0.000 0.000 0.251 33 T C 0.337 174.785 174.700 -0.421 0.000 1.117 33 T CA 0.691 62.721 62.100 -0.117 0.000 1.034 33 T CB -0.338 68.438 68.868 -0.153 0.000 0.968 33 T HN 0.336 nan 8.240 nan 0.000 0.526 34 H N 0.569 119.483 119.070 -0.261 0.000 2.510 34 H HA 0.516 5.072 4.556 -0.000 0.000 0.266 34 H C 0.595 175.865 175.328 -0.097 0.000 1.146 34 H CA -0.341 55.520 56.048 -0.313 0.000 0.993 34 H CB 0.264 29.563 29.762 -0.770 0.000 1.727 34 H HN 0.213 nan 8.280 nan 0.000 0.590 35 S N 0.165 115.886 115.700 0.035 0.000 3.382 35 S HA -0.179 4.291 4.470 -0.000 0.000 0.293 35 S C 0.165 174.829 174.600 0.106 0.000 1.262 35 S CA 0.499 58.742 58.200 0.073 0.000 0.969 35 S CB -1.669 61.568 63.200 0.062 0.000 1.136 35 S HN 0.416 nan 8.310 nan 0.000 0.635 36 L N 2.209 123.496 121.223 0.107 0.000 2.701 36 L HA 0.272 4.612 4.340 -0.000 0.000 0.237 36 L C 1.260 178.119 176.870 -0.017 0.000 1.204 36 L CA -0.369 54.529 54.840 0.096 0.000 1.109 36 L CB 0.344 42.506 42.059 0.172 0.000 1.409 36 L HN 0.217 nan 8.230 nan 0.000 0.428 37 D N 0.046 120.437 120.400 -0.015 0.000 2.312 37 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 37 D C 1.699 177.922 176.300 -0.128 0.000 0.964 37 D CA 0.915 54.837 54.000 -0.131 0.000 0.877 37 D CB 0.213 41.097 40.800 0.140 0.000 0.924 37 D HN 0.378 nan 8.370 nan 0.000 0.515 38 G N 0.988 109.768 108.800 -0.033 0.000 2.414 38 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 38 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 38 G C 1.806 176.725 174.900 0.031 0.000 1.188 38 G CA 1.482 46.577 45.100 -0.008 0.000 0.783 38 G HN 0.477 nan 8.290 nan 0.000 0.537 39 A N 0.825 123.677 122.820 0.054 0.000 1.930 39 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 39 A C 2.687 180.359 177.584 0.146 0.000 1.175 39 A CA 2.003 54.167 52.037 0.212 0.000 0.627 39 A CB -1.063 18.125 19.000 0.314 0.000 0.815 39 A HN 0.542 nan 8.150 nan 0.000 0.443 40 G N 0.122 108.809 108.800 -0.188 0.000 2.491 40 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 40 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 40 G C 1.505 176.253 174.900 -0.253 0.000 1.180 40 G CA 1.359 46.077 45.100 -0.637 0.000 0.774 40 G HN 0.504 nan 8.290 nan 0.000 0.562 41 L N -0.329 120.816 121.223 -0.130 0.000 2.017 41 L HA 0.095 4.434 4.340 -0.000 0.000 0.208 41 L C 2.493 179.521 176.870 0.262 0.000 1.073 41 L CA 1.841 56.799 54.840 0.198 0.000 0.745 41 L CB -0.803 41.357 42.059 0.167 0.000 0.894 41 L HN 0.233 nan 8.230 nan 0.000 0.432 42 F N -0.246 119.766 119.950 0.104 0.000 2.091 42 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 42 F C 2.045 177.953 175.800 0.179 0.000 1.103 42 F CA 2.062 60.128 58.000 0.110 0.000 1.228 42 F CB -0.352 38.689 39.000 0.068 0.000 0.984 42 F HN 0.076 nan 8.300 nan 0.000 0.477 43 L N -1.299 120.052 121.223 0.213 0.000 2.109 43 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 43 L C 2.373 179.350 176.870 0.179 0.000 1.086 43 L CA 1.091 56.036 54.840 0.175 0.000 0.760 43 L CB -0.830 41.417 42.059 0.313 0.000 0.910 43 L HN 0.224 nan 8.230 nan 0.000 0.437 44 F N 1.372 121.397 119.950 0.125 0.000 2.095 44 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 44 F C 2.195 178.020 175.800 0.042 0.000 1.104 44 F CA 1.868 59.949 58.000 0.134 0.000 1.232 44 F CB -0.110 39.025 39.000 0.225 0.000 0.987 44 F HN 0.105 nan 8.300 nan 0.000 0.475 45 D N -1.157 119.359 120.400 0.193 0.000 2.144 45 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 45 D C 2.007 178.226 176.300 -0.134 0.000 0.978 45 D CA 1.609 55.630 54.000 0.033 0.000 0.833 45 D CB -0.603 40.239 40.800 0.069 0.000 0.961 45 D HN 0.436 nan 8.370 nan 0.000 0.470 46 H N 0.728 119.592 119.070 -0.342 0.000 2.357 46 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 46 H C 1.870 177.022 175.328 -0.293 0.000 1.082 46 H CA 1.814 57.623 56.048 -0.399 0.000 1.342 46 H CB -0.159 29.231 29.762 -0.620 0.000 1.389 46 H HN 0.044 nan 8.280 nan 0.000 0.511 47 A N 0.870 123.531 122.820 -0.263 0.000 1.883 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 47 A C 2.637 180.081 177.584 -0.233 0.000 1.186 47 A CA 2.023 53.958 52.037 -0.171 0.000 0.624 47 A CB -1.446 17.502 19.000 -0.087 0.000 0.822 47 A HN 0.606 nan 8.150 nan 0.000 0.444 48 A N -0.649 121.981 122.820 -0.317 0.000 1.933 48 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 48 A C 1.957 179.444 177.584 -0.162 0.000 1.175 48 A CA 2.136 54.028 52.037 -0.242 0.000 0.628 48 A CB -0.463 18.373 19.000 -0.274 0.000 0.814 48 A HN 0.568 nan 8.150 nan 0.000 0.444 49 E N 0.044 120.093 120.200 -0.251 0.000 2.106 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 49 E C 1.939 178.192 176.600 -0.579 0.000 0.984 49 E CA 1.301 57.495 56.400 -0.344 0.000 0.806 49 E CB -0.089 29.430 29.700 -0.301 0.000 0.750 49 E HN 0.555 nan 8.360 nan 0.000 0.458 50 E N -0.406 119.527 120.200 -0.444 0.000 2.077 50 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 50 E C 1.924 178.480 176.600 -0.073 0.000 0.989 50 E CA 1.010 57.266 56.400 -0.241 0.000 0.800 50 E CB -0.530 29.135 29.700 -0.058 0.000 0.746 50 E HN 0.432 nan 8.360 nan 0.000 0.452 51 Y N 2.320 122.530 120.300 -0.150 0.000 2.242 51 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 51 Y C 2.087 177.948 175.900 -0.066 0.000 1.137 51 Y CA 1.421 59.474 58.100 -0.077 0.000 1.181 51 Y CB 0.144 38.554 38.460 -0.084 0.000 0.989 51 Y HN -0.060 nan 8.280 nan 0.000 0.527 52 E N -0.455 119.666 120.200 -0.132 0.000 2.118 52 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 52 E C 1.978 178.530 176.600 -0.080 0.000 0.992 52 E CA 1.857 58.164 56.400 -0.155 0.000 0.804 52 E CB -0.650 28.977 29.700 -0.122 0.000 0.741 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 H N 0.546 119.612 119.070 -0.006 0.000 2.353 53 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 53 H C 2.163 177.462 175.328 -0.048 0.000 1.090 53 H CA 0.931 57.018 56.048 0.065 0.000 1.327 53 H CB 0.029 29.879 29.762 0.147 0.000 1.383 53 H HN 0.203 nan 8.280 nan 0.000 0.508 54 A N 1.614 124.436 122.820 0.004 0.000 1.883 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 54 A C 2.137 179.631 177.584 -0.150 0.000 1.186 54 A CA 1.702 53.685 52.037 -0.089 0.000 0.624 54 A CB -0.326 18.585 19.000 -0.149 0.000 0.822 54 A HN 0.320 nan 8.150 nan 0.000 0.444 55 K N -0.283 119.943 120.400 -0.290 0.000 2.057 55 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 55 K C 2.085 178.645 176.600 -0.067 0.000 1.049 55 K CA 1.638 57.789 56.287 -0.227 0.000 0.931 55 K CB -0.185 32.141 32.500 -0.290 0.000 0.714 55 K HN 0.446 nan 8.250 nan 0.000 0.440 56 K N 0.822 121.215 120.400 -0.012 0.000 2.097 56 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 56 K C 2.138 178.902 176.600 0.273 0.000 1.049 56 K CA 1.018 57.360 56.287 0.092 0.000 0.933 56 K CB -0.115 32.379 32.500 -0.010 0.000 0.717 56 K HN 0.073 nan 8.250 nan 0.000 0.442 57 L N 0.753 122.103 121.223 0.211 0.000 2.046 57 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 57 L C 2.331 179.281 176.870 0.134 0.000 1.077 57 L CA 1.132 56.095 54.840 0.206 0.000 0.747 57 L CB -0.428 41.674 42.059 0.071 0.000 0.896 57 L HN 0.157 nan 8.230 nan 0.000 0.432 58 I N -0.154 120.449 120.570 0.055 0.000 2.226 58 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 58 I C 2.435 178.557 176.117 0.009 0.000 1.100 58 I CA 1.516 62.825 61.300 0.015 0.000 1.374 58 I CB -0.203 37.784 38.000 -0.020 0.000 1.057 58 I HN 0.172 nan 8.210 nan 0.000 0.413 59 I N -0.083 120.502 120.570 0.026 0.000 2.208 59 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 59 I C 2.476 178.586 176.117 -0.012 0.000 1.097 59 I CA 1.567 62.874 61.300 0.012 0.000 1.363 59 I CB -0.366 37.653 38.000 0.032 0.000 1.051 59 I HN 0.158 nan 8.210 nan 0.000 0.413 60 F N 1.423 121.256 119.950 -0.195 0.000 2.134 60 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 60 F C 2.183 177.826 175.800 -0.262 0.000 1.097 60 F CA 1.605 59.358 58.000 -0.412 0.000 1.264 60 F CB -0.269 38.147 39.000 -0.973 0.000 1.001 60 F HN -0.110 nan 8.300 nan 0.000 0.479 61 L N 0.003 121.137 121.223 -0.149 0.000 2.017 61 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 61 L C 2.323 179.071 176.870 -0.203 0.000 1.073 61 L CA 1.391 56.119 54.840 -0.186 0.000 0.745 61 L CB -0.983 41.043 42.059 -0.055 0.000 0.894 61 L HN 0.136 nan 8.230 nan 0.000 0.432 62 N N 0.472 119.089 118.700 -0.138 0.000 2.104 62 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 62 N C 1.704 177.123 175.510 -0.152 0.000 1.024 62 N CA 1.823 54.803 53.050 -0.115 0.000 0.853 62 N CB -0.339 38.105 38.487 -0.073 0.000 1.008 62 N HN 0.578 nan 8.380 nan 0.000 0.424 63 E N 0.097 120.176 120.200 -0.202 0.000 2.268 63 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 63 E C 0.645 177.093 176.600 -0.253 0.000 0.995 63 E CA 0.803 57.083 56.400 -0.201 0.000 0.836 63 E CB -0.153 29.436 29.700 -0.185 0.000 0.763 63 E HN 0.246 nan 8.360 nan 0.000 0.491 64 N N 0.932 119.417 118.700 -0.358 0.000 2.314 64 N HA 0.013 4.753 4.740 -0.000 0.000 0.200 64 N C -0.421 174.966 175.510 -0.206 0.000 1.135 64 N CA 0.134 52.985 53.050 -0.331 0.000 0.835 64 N CB 0.228 38.413 38.487 -0.503 0.000 0.989 64 N HN 0.119 nan 8.380 nan 0.000 0.478 65 N N 0.074 118.675 118.700 -0.165 0.000 2.735 65 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 65 N C -1.181 174.265 175.510 -0.107 0.000 1.083 65 N CA 0.414 53.393 53.050 -0.118 0.000 0.703 65 N CB -1.392 37.034 38.487 -0.102 0.000 1.005 65 N HN -0.010 nan 8.380 nan 0.000 0.550 66 V N 0.790 120.632 119.914 -0.120 0.000 2.370 66 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 66 V C -1.822 174.232 176.094 -0.067 0.000 1.029 66 V CA -1.481 60.764 62.300 -0.091 0.000 0.870 66 V CB 1.634 33.394 31.823 -0.104 0.000 0.984 66 V HN -0.030 nan 8.190 nan 0.000 0.451 67 P HA 0.067 nan 4.420 nan 0.000 0.264 67 P C -0.461 176.825 177.300 -0.023 0.000 1.193 67 P CA 0.048 63.128 63.100 -0.033 0.000 0.763 67 P CB 0.398 32.083 31.700 -0.026 0.000 0.810 68 V N 5.346 125.249 119.914 -0.018 0.000 2.389 68 V HA 0.087 4.207 4.120 -0.000 0.000 0.264 68 V C 0.640 176.734 176.094 0.001 0.000 1.049 68 V CA 0.177 62.473 62.300 -0.006 0.000 0.932 68 V CB -0.014 31.807 31.823 -0.003 0.000 1.011 68 V HN 0.480 nan 8.190 nan 0.000 0.475 69 Q N 5.310 125.113 119.800 0.004 0.000 2.626 69 Q HA 0.448 4.788 4.340 -0.000 0.000 0.239 69 Q C -0.787 175.221 176.000 0.014 0.000 1.101 69 Q CA -0.262 55.546 55.803 0.007 0.000 0.918 69 Q CB 1.233 29.973 28.738 0.005 0.000 1.151 69 Q HN 0.675 nan 8.270 nan 0.000 0.531 70 L N 2.383 123.617 121.223 0.019 0.000 2.418 70 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 70 L C 1.093 177.978 176.870 0.025 0.000 1.135 70 L CA -0.025 54.831 54.840 0.026 0.000 0.870 70 L CB 0.284 42.363 42.059 0.033 0.000 1.154 70 L HN 0.565 nan 8.230 nan 0.000 0.462 71 T N -0.496 114.074 114.554 0.027 0.000 2.891 71 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 71 T C 0.545 175.262 174.700 0.029 0.000 1.065 71 T CA -0.593 61.522 62.100 0.024 0.000 0.936 71 T CB 1.056 69.938 68.868 0.022 0.000 1.415 71 T HN 0.582 nan 8.240 nan 0.000 0.572 72 S N 0.049 115.764 115.700 0.026 0.000 2.579 72 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 72 S C -0.033 174.587 174.600 0.034 0.000 1.345 72 S CA -0.929 57.287 58.200 0.027 0.000 1.031 72 S CB -0.337 62.876 63.200 0.022 0.000 0.892 72 S HN 0.563 nan 8.310 nan 0.000 0.529 73 I N 2.578 123.170 120.570 0.036 0.000 2.307 73 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 73 I C 0.463 176.600 176.117 0.033 0.000 1.021 73 I CA -0.449 60.877 61.300 0.042 0.000 1.224 73 I CB 0.247 38.278 38.000 0.051 0.000 1.376 73 I HN 0.663 nan 8.210 nan 0.000 0.470 74 S N 4.530 120.248 115.700 0.030 0.000 2.558 74 S HA 0.296 4.766 4.470 -0.000 0.000 0.288 74 S C 0.782 175.395 174.600 0.021 0.000 1.318 74 S CA -0.580 57.633 58.200 0.021 0.000 1.056 74 S CB 0.661 63.869 63.200 0.014 0.000 0.853 74 S HN 0.748 nan 8.310 nan 0.000 0.505 75 A N 4.871 127.705 122.820 0.023 0.000 2.540 75 A HA 0.381 4.701 4.320 -0.000 0.000 0.239 75 A C -1.514 176.087 177.584 0.030 0.000 1.061 75 A CA -0.933 51.124 52.037 0.034 0.000 0.758 75 A CB -0.557 18.469 19.000 0.043 0.000 0.991 75 A HN 0.601 nan 8.150 nan 0.000 0.502 76 P HA 0.188 nan 4.420 nan 0.000 0.276 76 P C -0.201 177.117 177.300 0.030 0.000 1.244 76 P CA -0.530 62.581 63.100 0.018 0.000 0.801 76 P CB 0.554 32.275 31.700 0.035 0.000 1.006 77 E N 0.589 120.755 120.200 -0.057 0.000 2.442 77 E HA -0.135 4.215 4.350 -0.000 0.000 0.262 77 E C 0.301 176.776 176.600 -0.208 0.000 1.004 77 E CA 0.268 56.527 56.400 -0.235 0.000 0.928 77 E CB 0.249 29.778 29.700 -0.285 0.000 0.937 77 E HN 0.617 nan 8.360 nan 0.000 0.446 78 H N 1.952 120.816 119.070 -0.343 0.000 3.400 78 H HA 0.303 4.859 4.556 -0.000 0.000 0.251 78 H C -0.090 174.995 175.328 -0.405 0.000 1.040 78 H CA -0.520 55.415 56.048 -0.188 0.000 1.175 78 H CB 0.167 29.921 29.762 -0.013 0.000 1.487 78 H HN 0.186 nan 8.280 nan 0.000 0.505 79 K N 1.170 121.033 120.400 -0.895 0.000 2.248 79 K HA 0.340 4.660 4.320 -0.000 0.000 0.281 79 K C -1.652 174.360 176.600 -0.980 0.000 1.054 79 K CA -0.519 55.438 56.287 -0.550 0.000 0.903 79 K CB 0.454 32.739 32.500 -0.359 0.000 1.077 79 K HN 0.088 nan 8.250 nan 0.000 0.474 80 F N 1.592 121.363 119.950 -0.299 0.000 2.588 80 F HA 0.253 4.780 4.527 -0.000 0.000 0.314 80 F C 1.134 176.629 175.800 -0.508 0.000 1.069 80 F CA -0.775 56.848 58.000 -0.628 0.000 0.931 80 F CB 2.046 40.331 39.000 -1.191 0.000 1.260 80 F HN 0.575 nan 8.300 nan 0.000 0.465 81 E N 0.930 121.009 120.200 -0.202 0.000 2.250 81 E HA 0.342 4.692 4.350 -0.000 0.000 0.192 81 E C 0.681 177.235 176.600 -0.076 0.000 0.986 81 E CA 0.370 56.727 56.400 -0.071 0.000 0.849 81 E CB 0.537 30.217 29.700 -0.034 0.000 0.797 81 E HN 0.804 nan 8.360 nan 0.000 0.482 82 G N -0.262 108.327 108.800 -0.352 0.000 2.315 82 G HA2 0.059 4.019 3.960 -0.000 0.000 0.294 82 G HA3 0.059 4.019 3.960 -0.000 0.000 0.294 82 G C -0.324 174.431 174.900 -0.242 0.000 1.300 82 G CA -0.692 44.294 45.100 -0.191 0.000 0.843 82 G HN 0.016 nan 8.290 nan 0.000 0.527 83 L N 0.304 121.549 121.223 0.037 0.000 2.017 83 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 83 L C 2.906 179.863 176.870 0.144 0.000 1.073 83 L CA 3.488 58.406 54.840 0.130 0.000 0.745 83 L CB -0.806 41.371 42.059 0.197 0.000 0.894 83 L HN 0.693 nan 8.230 nan 0.000 0.432 84 T N -0.889 113.714 114.554 0.082 0.000 2.684 84 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 84 T C 1.768 176.514 174.700 0.076 0.000 1.036 84 T CA 1.741 63.891 62.100 0.083 0.000 1.148 84 T CB -0.267 68.626 68.868 0.041 0.000 0.863 84 T HN 0.478 nan 8.240 nan 0.000 0.436 85 Q N 0.250 120.052 119.800 0.003 0.000 2.096 85 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 85 Q C 2.367 178.330 176.000 -0.062 0.000 0.982 85 Q CA 1.337 57.127 55.803 -0.021 0.000 0.850 85 Q CB -0.317 28.390 28.738 -0.052 0.000 0.901 85 Q HN 0.542 nan 8.270 nan 0.000 0.422 86 I N -0.115 120.343 120.570 -0.188 0.000 2.163 86 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 86 I C 1.815 177.775 176.117 -0.262 0.000 1.085 86 I CA 1.324 62.382 61.300 -0.403 0.000 1.347 86 I CB -0.235 37.413 38.000 -0.586 0.000 1.044 86 I HN 0.199 nan 8.210 nan 0.000 0.408 87 F N 0.645 120.598 119.950 0.006 0.000 2.367 87 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 87 F C 2.614 178.514 175.800 0.166 0.000 1.094 87 F CA 0.940 59.025 58.000 0.142 0.000 1.409 87 F CB -0.367 38.696 39.000 0.106 0.000 1.064 87 F HN 0.069 nan 8.300 nan 0.000 0.528 88 Q N 0.343 120.279 119.800 0.226 0.000 2.050 88 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 88 Q C 2.101 178.188 176.000 0.146 0.000 0.980 88 Q CA 1.491 57.409 55.803 0.191 0.000 0.840 88 Q CB -0.233 28.575 28.738 0.117 0.000 0.898 88 Q HN 0.384 nan 8.270 nan 0.000 0.424 89 K N 0.438 120.872 120.400 0.056 0.000 2.057 89 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 89 K C 2.127 178.725 176.600 -0.004 0.000 1.049 89 K CA 1.123 57.414 56.287 0.006 0.000 0.931 89 K CB -0.176 32.310 32.500 -0.024 0.000 0.714 89 K HN 0.141 nan 8.250 nan 0.000 0.440 90 A N 0.792 123.601 122.820 -0.017 0.000 1.902 90 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 90 A C 2.078 179.701 177.584 0.066 0.000 1.181 90 A CA 1.347 53.371 52.037 -0.023 0.000 0.623 90 A CB -0.764 18.250 19.000 0.024 0.000 0.818 90 A HN 0.398 nan 8.150 nan 0.000 0.443 91 Y N 1.038 121.401 120.300 0.105 0.000 2.181 91 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 91 Y C 2.180 178.120 175.900 0.067 0.000 1.146 91 Y CA 1.997 60.176 58.100 0.131 0.000 1.164 91 Y CB -0.582 37.998 38.460 0.200 0.000 0.982 91 Y HN 0.516 nan 8.280 nan 0.000 0.515 92 E N -1.374 118.802 120.200 -0.041 0.000 2.085 92 E HA -0.306 4.043 4.350 -0.000 0.000 0.194 92 E C 2.051 178.612 176.600 -0.066 0.000 0.994 92 E CA 1.458 57.782 56.400 -0.127 0.000 0.801 92 E CB -0.403 29.274 29.700 -0.039 0.000 0.743 92 E HN 0.612 nan 8.360 nan 0.000 0.453 93 H N 1.077 120.086 119.070 -0.102 0.000 2.353 93 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 93 H C 1.897 177.215 175.328 -0.016 0.000 1.090 93 H CA 1.627 57.633 56.048 -0.071 0.000 1.327 93 H CB 0.191 29.867 29.762 -0.144 0.000 1.383 93 H HN 0.023 nan 8.280 nan 0.000 0.508 94 E N 0.550 120.670 120.200 -0.132 0.000 2.110 94 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 94 E C 2.263 178.767 176.600 -0.159 0.000 0.988 94 E CA 1.010 57.323 56.400 -0.145 0.000 0.804 94 E CB -0.158 29.513 29.700 -0.048 0.000 0.745 94 E HN 0.711 nan 8.360 nan 0.000 0.458 95 Q N -0.276 119.399 119.800 -0.208 0.000 2.050 95 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 95 Q C 2.297 178.216 176.000 -0.136 0.000 0.980 95 Q CA 1.270 56.950 55.803 -0.204 0.000 0.840 95 Q CB -0.335 28.225 28.738 -0.296 0.000 0.898 95 Q HN 0.476 nan 8.270 nan 0.000 0.424 96 H N 0.684 119.632 119.070 -0.204 0.000 2.353 96 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 96 H C 1.932 177.143 175.328 -0.196 0.000 1.090 96 H CA 1.262 57.206 56.048 -0.174 0.000 1.327 96 H CB 0.246 29.918 29.762 -0.150 0.000 1.383 96 H HN 0.165 nan 8.280 nan 0.000 0.508 97 I N 0.748 121.138 120.570 -0.300 0.000 2.179 97 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 97 I C 2.677 178.614 176.117 -0.300 0.000 1.088 97 I CA 0.892 62.003 61.300 -0.314 0.000 1.357 97 I CB -1.314 36.533 38.000 -0.254 0.000 1.051 97 I HN 0.205 nan 8.210 nan 0.000 0.409 98 S N 0.266 115.820 115.700 -0.244 0.000 2.370 98 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 98 S C 1.953 176.420 174.600 -0.222 0.000 1.033 98 S CA 1.753 59.820 58.200 -0.222 0.000 1.011 98 S CB -0.283 62.834 63.200 -0.137 0.000 0.852 98 S HN 0.509 nan 8.310 nan 0.000 0.457 99 E N 1.173 121.243 120.200 -0.218 0.000 2.077 99 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 99 E C 2.151 178.619 176.600 -0.219 0.000 0.989 99 E CA 1.507 57.791 56.400 -0.193 0.000 0.800 99 E CB -0.187 29.407 29.700 -0.178 0.000 0.746 99 E HN 0.606 nan 8.360 nan 0.000 0.452 100 S N 0.245 115.761 115.700 -0.307 0.000 2.382 100 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 100 S C 2.042 176.520 174.600 -0.202 0.000 1.027 100 S CA 1.197 59.239 58.200 -0.263 0.000 0.991 100 S CB -0.532 62.483 63.200 -0.307 0.000 0.823 100 S HN 0.356 nan 8.310 nan 0.000 0.469 101 I N 2.226 122.642 120.570 -0.256 0.000 2.233 101 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 101 I C 2.478 178.466 176.117 -0.215 0.000 1.093 101 I CA 1.078 62.205 61.300 -0.289 0.000 1.380 101 I CB -0.683 36.999 38.000 -0.531 0.000 1.067 101 I HN 0.259 nan 8.210 nan 0.000 0.413 102 N N 1.236 119.822 118.700 -0.190 0.000 2.060 102 N HA -0.268 4.472 4.740 -0.000 0.000 0.195 102 N C 1.580 177.057 175.510 -0.056 0.000 1.028 102 N CA 1.545 54.523 53.050 -0.120 0.000 0.861 102 N CB -0.872 37.555 38.487 -0.100 0.000 1.029 102 N HN 0.444 nan 8.380 nan 0.000 0.428 103 N N 0.859 119.524 118.700 -0.057 0.000 2.069 103 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 103 N C 1.742 177.278 175.510 0.043 0.000 1.031 103 N CA 1.135 54.190 53.050 0.009 0.000 0.852 103 N CB -0.030 38.428 38.487 -0.048 0.000 1.018 103 N HN 0.207 nan 8.380 nan 0.000 0.423 104 I N 0.746 121.286 120.570 -0.049 0.000 2.179 104 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 104 I C 2.380 178.526 176.117 0.047 0.000 1.088 104 I CA 0.752 62.033 61.300 -0.031 0.000 1.357 104 I CB -0.426 37.549 38.000 -0.043 0.000 1.051 104 I HN -0.019 nan 8.210 nan 0.000 0.409 105 V N 1.214 121.122 119.914 -0.010 0.000 2.392 105 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 105 V C 2.229 178.411 176.094 0.147 0.000 1.059 105 V CA 2.447 64.746 62.300 -0.002 0.000 1.051 105 V CB -0.736 30.995 31.823 -0.153 0.000 0.658 105 V HN 0.491 nan 8.190 nan 0.000 0.455 106 D N -1.002 119.470 120.400 0.121 0.000 2.117 106 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 106 D C 2.130 178.488 176.300 0.097 0.000 0.987 106 D CA 1.389 55.457 54.000 0.114 0.000 0.829 106 D CB -0.163 40.685 40.800 0.081 0.000 0.961 106 D HN 0.571 nan 8.370 nan 0.000 0.460 107 H N -0.640 118.442 119.070 0.020 0.000 2.387 107 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 107 H C 2.013 177.349 175.328 0.012 0.000 1.090 107 H CA 1.165 57.221 56.048 0.013 0.000 1.332 107 H CB 0.047 29.816 29.762 0.011 0.000 1.386 107 H HN 0.252 nan 8.280 nan 0.000 0.516 108 A N 1.162 124.076 122.820 0.156 0.000 1.902 108 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 108 A C 2.551 180.098 177.584 -0.061 0.000 1.181 108 A CA 1.023 53.110 52.037 0.084 0.000 0.623 108 A CB -0.681 18.415 19.000 0.160 0.000 0.818 108 A HN 0.262 nan 8.150 nan 0.000 0.443 109 I N -0.548 120.017 120.570 -0.008 0.000 2.179 109 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 109 I C 2.468 178.524 176.117 -0.103 0.000 1.088 109 I CA 1.716 62.932 61.300 -0.140 0.000 1.357 109 I CB -0.284 37.698 38.000 -0.030 0.000 1.051 109 I HN 0.296 nan 8.210 nan 0.000 0.409 110 K N 0.464 120.827 120.400 -0.062 0.000 2.147 110 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 110 K C 1.759 178.326 176.600 -0.053 0.000 1.049 110 K CA 1.782 58.028 56.287 -0.069 0.000 0.936 110 K CB -0.114 32.313 32.500 -0.122 0.000 0.722 110 K HN 0.382 nan 8.250 nan 0.000 0.446 111 S N 0.070 115.743 115.700 -0.045 0.000 2.572 111 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 111 S C -0.058 174.526 174.600 -0.027 0.000 0.963 111 S CA -0.456 57.732 58.200 -0.021 0.000 0.939 111 S CB 0.073 63.278 63.200 0.010 0.000 0.804 111 S HN 0.164 nan 8.310 nan 0.000 0.480 112 K N 0.854 121.209 120.400 -0.074 0.000 3.129 112 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 112 K C -0.825 175.725 176.600 -0.084 0.000 1.123 112 K CA 0.887 57.138 56.287 -0.061 0.000 0.800 112 K CB -1.618 30.922 32.500 0.066 0.000 1.238 112 K HN 0.444 nan 8.250 nan 0.000 0.492 113 D N 0.537 120.836 120.400 -0.168 0.000 2.522 113 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 113 D C 0.760 177.016 176.300 -0.073 0.000 1.149 113 D CA -0.169 53.805 54.000 -0.043 0.000 0.981 113 D CB 0.287 41.108 40.800 0.036 0.000 1.041 113 D HN 0.224 nan 8.370 nan 0.000 0.518 114 H N 1.560 120.708 119.070 0.129 0.000 2.551 114 H HA 0.117 4.673 4.556 0.000 0.000 0.266 114 H C 1.699 177.162 175.328 0.224 0.000 0.964 114 H CA 0.718 56.864 56.048 0.164 0.000 1.180 114 H CB 0.566 30.358 29.762 0.050 0.000 1.408 114 H HN 0.479 nan 8.280 nan 0.000 0.563 115 A N 0.691 123.682 122.820 0.285 0.000 1.877 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 115 A C 2.522 180.315 177.584 0.347 0.000 1.186 115 A CA 2.091 54.307 52.037 0.299 0.000 0.620 115 A CB -0.802 18.356 19.000 0.263 0.000 0.822 115 A HN 0.291 nan 8.150 nan 0.000 0.443 116 T N -1.078 113.671 114.554 0.327 0.000 2.777 116 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 116 T C 1.597 176.395 174.700 0.164 0.000 1.040 116 T CA 1.348 63.599 62.100 0.252 0.000 1.141 116 T CB -0.385 68.640 68.868 0.262 0.000 0.868 116 T HN 0.435 nan 8.240 nan 0.000 0.444 117 F N 2.935 122.915 119.950 0.049 0.000 2.065 117 F HA -0.196 4.331 4.527 0.000 0.000 0.298 117 F C 2.440 178.266 175.800 0.043 0.000 1.112 117 F CA 1.633 59.648 58.000 0.026 0.000 1.212 117 F CB -0.341 38.683 39.000 0.041 0.000 0.975 117 F HN 0.113 nan 8.300 nan 0.000 0.476 118 N N 0.128 119.032 118.700 0.340 0.000 2.104 118 N HA -0.287 4.453 4.740 -0.000 0.000 0.190 118 N C 2.174 177.739 175.510 0.092 0.000 1.024 118 N CA 1.771 54.955 53.050 0.223 0.000 0.853 118 N CB -0.641 38.009 38.487 0.271 0.000 1.008 118 N HN 0.465 nan 8.380 nan 0.000 0.424 119 F N 1.633 121.554 119.950 -0.049 0.000 2.134 119 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 119 F C 1.990 177.665 175.800 -0.208 0.000 1.097 119 F CA 1.011 58.931 58.000 -0.134 0.000 1.264 119 F CB -0.235 38.446 39.000 -0.531 0.000 1.001 119 F HN -0.014 nan 8.300 nan 0.000 0.479 120 L N 0.556 121.448 121.223 -0.550 0.000 2.622 120 L HA -0.111 4.229 4.340 -0.000 0.000 0.233 120 L C 2.123 178.528 176.870 -0.775 0.000 1.156 120 L CA 0.062 54.437 54.840 -0.776 0.000 0.866 120 L CB -0.599 41.197 42.059 -0.439 0.000 0.980 120 L HN 0.233 nan 8.230 nan 0.000 0.448 121 Q N 0.122 119.589 119.800 -0.555 0.000 2.119 121 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 121 Q C 2.065 177.881 176.000 -0.307 0.000 0.972 121 Q CA 1.542 57.113 55.803 -0.386 0.000 0.847 121 Q CB -0.397 28.219 28.738 -0.204 0.000 0.903 121 Q HN 0.768 nan 8.270 nan 0.000 0.433 122 W N -0.283 120.878 121.300 -0.232 0.000 2.374 122 W HA -0.205 4.455 4.660 -0.000 0.000 0.288 122 W C 1.574 178.017 176.519 -0.126 0.000 1.218 122 W CA 0.721 57.966 57.345 -0.166 0.000 1.245 122 W CB -1.169 28.179 29.460 -0.186 0.000 1.126 122 W HN 0.078 nan 8.180 nan 0.000 0.545 123 Y N 2.181 121.589 120.300 -1.486 0.000 2.243 123 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 123 Y C 2.694 178.159 175.900 -0.726 0.000 1.124 123 Y CA 1.581 58.751 58.100 -1.551 0.000 1.159 123 Y CB -0.995 36.276 38.460 -1.982 0.000 1.008 123 Y HN -0.189 nan 8.280 nan 0.000 0.527 124 V N 0.542 120.097 119.914 -0.598 0.000 2.255 124 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 124 V C 2.710 178.657 176.094 -0.245 0.000 1.051 124 V CA 2.110 64.150 62.300 -0.435 0.000 1.018 124 V CB -1.622 29.978 31.823 -0.372 0.000 0.641 124 V HN 0.499 nan 8.190 nan 0.000 0.445 125 A N -0.725 121.994 122.820 -0.168 0.000 1.902 125 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 125 A C 2.185 179.793 177.584 0.039 0.000 1.181 125 A CA 1.996 54.015 52.037 -0.030 0.000 0.623 125 A CB -0.491 18.511 19.000 0.003 0.000 0.818 125 A HN 0.638 nan 8.150 nan 0.000 0.443 126 E N -1.180 119.035 120.200 0.027 0.000 2.072 126 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 126 E C 2.272 178.908 176.600 0.060 0.000 0.985 126 E CA 1.277 57.741 56.400 0.107 0.000 0.801 126 E CB -0.111 29.731 29.700 0.236 0.000 0.750 126 E HN 0.663 nan 8.360 nan 0.000 0.452 127 Q N 0.411 120.154 119.800 -0.096 0.000 2.084 127 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 127 Q C 1.869 177.869 176.000 -0.001 0.000 0.978 127 Q CA 1.955 57.696 55.803 -0.104 0.000 0.844 127 Q CB -0.372 28.151 28.738 -0.359 0.000 0.898 127 Q HN 0.382 nan 8.270 nan 0.000 0.426 128 H N 0.166 119.189 119.070 -0.078 0.000 2.352 128 H HA -0.098 4.458 4.556 0.000 0.000 0.299 128 H C 1.853 177.209 175.328 0.045 0.000 1.097 128 H CA 2.084 58.118 56.048 -0.022 0.000 1.311 128 H CB -0.054 29.683 29.762 -0.042 0.000 1.377 128 H HN 0.346 nan 8.280 nan 0.000 0.504 129 E N 0.804 120.995 120.200 -0.016 0.000 2.085 129 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 129 E C 1.999 178.615 176.600 0.027 0.000 0.994 129 E CA 1.634 58.020 56.400 -0.024 0.000 0.801 129 E CB -0.026 29.721 29.700 0.079 0.000 0.743 129 E HN 0.746 nan 8.360 nan 0.000 0.453 130 E N 0.355 120.628 120.200 0.122 0.000 2.051 130 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 130 E C 2.155 178.935 176.600 0.300 0.000 0.991 130 E CA 1.034 57.587 56.400 0.255 0.000 0.799 130 E CB -0.144 29.772 29.700 0.360 0.000 0.748 130 E HN 0.332 nan 8.360 nan 0.000 0.449 131 E N 0.691 120.992 120.200 0.170 0.000 2.085 131 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 131 E C 2.146 178.877 176.600 0.218 0.000 0.994 131 E CA 1.130 57.657 56.400 0.213 0.000 0.801 131 E CB 0.155 29.917 29.700 0.103 0.000 0.743 131 E HN 0.041 nan 8.360 nan 0.000 0.453 132 V N 1.328 121.236 119.914 -0.009 0.000 2.343 132 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 132 V C 2.463 178.553 176.094 -0.007 0.000 1.051 132 V CA 1.646 63.908 62.300 -0.062 0.000 1.036 132 V CB -0.523 31.165 31.823 -0.224 0.000 0.654 132 V HN 0.358 nan 8.190 nan 0.000 0.451 133 L N -0.536 120.705 121.223 0.031 0.000 2.017 133 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 133 L C 2.146 178.967 176.870 -0.081 0.000 1.073 133 L CA 2.099 56.924 54.840 -0.025 0.000 0.745 133 L CB -0.688 41.375 42.059 0.007 0.000 0.894 133 L HN 0.243 nan 8.230 nan 0.000 0.432 134 F N 0.050 120.041 119.950 0.068 0.000 2.186 134 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 134 F C 2.537 178.261 175.800 -0.127 0.000 1.090 134 F CA 1.595 59.666 58.000 0.120 0.000 1.307 134 F CB -0.515 38.668 39.000 0.304 0.000 1.019 134 F HN 0.088 nan 8.300 nan 0.000 0.489 135 K N 0.759 121.061 120.400 -0.164 0.000 2.032 135 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 135 K C 1.461 177.867 176.600 -0.324 0.000 1.048 135 K CA 2.079 58.003 56.287 -0.604 0.000 0.927 135 K CB -0.567 31.695 32.500 -0.396 0.000 0.712 135 K HN 0.166 nan 8.250 nan 0.000 0.441 136 D N 0.750 121.033 120.400 -0.196 0.000 2.117 136 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 136 D C 2.117 178.294 176.300 -0.205 0.000 0.982 136 D CA 1.013 54.913 54.000 -0.167 0.000 0.828 136 D CB -0.139 40.594 40.800 -0.112 0.000 0.967 136 D HN 0.305 nan 8.370 nan 0.000 0.464 137 I N 0.345 120.760 120.570 -0.258 0.000 2.202 137 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 137 I C 2.350 178.245 176.117 -0.369 0.000 1.091 137 I CA 0.421 61.493 61.300 -0.380 0.000 1.368 137 I CB -0.124 37.483 38.000 -0.655 0.000 1.058 137 I HN 0.005 nan 8.210 nan 0.000 0.410 138 L N 1.041 122.123 121.223 -0.235 0.000 2.012 138 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 138 L C 1.952 178.714 176.870 -0.180 0.000 1.073 138 L CA 2.042 56.794 54.840 -0.147 0.000 0.748 138 L CB -0.858 41.164 42.059 -0.062 0.000 0.891 138 L HN 0.163 nan 8.230 nan 0.000 0.431 139 D N -0.379 119.897 120.400 -0.208 0.000 2.116 139 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 139 D C 2.203 178.374 176.300 -0.214 0.000 0.998 139 D CA 1.352 55.242 54.000 -0.183 0.000 0.836 139 D CB -0.018 40.678 40.800 -0.174 0.000 0.951 139 D HN 0.165 nan 8.370 nan 0.000 0.449 140 K N 0.318 120.543 120.400 -0.291 0.000 2.062 140 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 140 K C 2.114 178.503 176.600 -0.352 0.000 1.051 140 K CA 0.465 56.508 56.287 -0.406 0.000 0.941 140 K CB -0.410 31.674 32.500 -0.694 0.000 0.719 140 K HN 0.152 nan 8.250 nan 0.000 0.440 141 I N 0.750 121.134 120.570 -0.309 0.000 2.163 141 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 141 I C 1.910 177.937 176.117 -0.150 0.000 1.085 141 I CA 1.568 62.731 61.300 -0.229 0.000 1.347 141 I CB -0.231 37.637 38.000 -0.220 0.000 1.044 141 I HN 0.276 nan 8.210 nan 0.000 0.408 142 E N 0.354 120.475 120.200 -0.131 0.000 2.150 142 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 142 E C 2.098 178.641 176.600 -0.094 0.000 0.985 142 E CA 0.933 57.280 56.400 -0.088 0.000 0.814 142 E CB -0.108 29.552 29.700 -0.067 0.000 0.752 142 E HN 0.335 nan 8.360 nan 0.000 0.466 143 L N 1.013 122.158 121.223 -0.129 0.000 2.056 143 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 143 L C 2.008 178.809 176.870 -0.114 0.000 1.078 143 L CA 1.491 56.257 54.840 -0.123 0.000 0.749 143 L CB -0.134 41.831 42.059 -0.156 0.000 0.901 143 L HN 0.061 nan 8.230 nan 0.000 0.433 144 I N -0.311 120.175 120.570 -0.140 0.000 2.202 144 I HA 0.034 4.204 4.170 -0.000 0.000 0.242 144 I C 1.455 177.532 176.117 -0.066 0.000 1.091 144 I CA 0.788 62.021 61.300 -0.111 0.000 1.368 144 I CB -0.933 36.984 38.000 -0.137 0.000 1.058 144 I HN 0.506 nan 8.210 nan 0.000 0.410 145 G N 0.868 109.631 108.800 -0.061 0.000 2.760 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 145 G C -0.051 174.841 174.900 -0.014 0.000 1.359 145 G CA -0.002 45.078 45.100 -0.034 0.000 0.861 145 G HN 0.326 nan 8.290 nan 0.000 0.541 146 N N 0.262 118.962 118.700 -0.000 0.000 2.184 146 N HA 0.074 4.814 4.740 -0.000 0.000 0.206 146 N C 0.416 175.934 175.510 0.013 0.000 1.151 146 N CA 0.112 53.173 53.050 0.019 0.000 0.878 146 N CB 1.076 39.581 38.487 0.030 0.000 1.014 146 N HN 0.680 nan 8.380 nan 0.000 0.512 147 E N 1.437 121.634 120.200 -0.006 0.000 2.392 147 E HA 0.053 4.403 4.350 -0.000 0.000 0.259 147 E C -0.086 176.483 176.600 -0.051 0.000 1.108 147 E CA -0.502 55.883 56.400 -0.026 0.000 0.916 147 E CB 0.579 30.261 29.700 -0.031 0.000 0.989 147 E HN -0.010 nan 8.360 nan 0.000 0.432 148 N N 0.966 119.597 118.700 -0.115 0.000 2.131 148 N HA -0.172 4.568 4.740 -0.000 0.000 0.276 148 N C -0.558 174.763 175.510 -0.316 0.000 1.295 148 N CA 1.307 54.207 53.050 -0.251 0.000 0.818 148 N CB -0.154 38.093 38.487 -0.400 0.000 1.049 148 N HN 0.648 nan 8.380 nan 0.000 0.484 149 H N -1.145 117.962 119.070 0.063 0.000 3.882 149 H HA -0.196 4.360 4.556 -0.000 0.000 0.165 149 H C 1.412 176.818 175.328 0.129 0.000 0.896 149 H CA 0.680 56.796 56.048 0.114 0.000 1.243 149 H CB -1.350 28.481 29.762 0.115 0.000 0.958 149 H HN 0.597 nan 8.280 nan 0.000 0.400 150 G N 1.200 110.085 108.800 0.142 0.000 2.459 150 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 150 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 150 G C 1.555 176.501 174.900 0.078 0.000 1.183 150 G CA 1.188 46.336 45.100 0.079 0.000 0.776 150 G HN 0.322 nan 8.290 nan 0.000 0.552 151 L N -0.859 120.429 121.223 0.108 0.000 2.012 151 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 151 L C 2.624 179.574 176.870 0.133 0.000 1.073 151 L CA 1.728 56.636 54.840 0.113 0.000 0.748 151 L CB -0.477 41.667 42.059 0.143 0.000 0.891 151 L HN 0.377 nan 8.230 nan 0.000 0.431 152 Y N 0.632 120.973 120.300 0.069 0.000 2.128 152 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 152 Y C 2.351 178.274 175.900 0.038 0.000 1.154 152 Y CA 1.567 59.700 58.100 0.055 0.000 1.149 152 Y CB -0.367 38.127 38.460 0.056 0.000 0.976 152 Y HN 0.009 nan 8.280 nan 0.000 0.505 153 L N -0.201 120.954 121.223 -0.114 0.000 2.042 153 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 153 L C 2.810 179.578 176.870 -0.171 0.000 1.076 153 L CA 1.309 56.028 54.840 -0.203 0.000 0.749 153 L CB -1.132 40.903 42.059 -0.040 0.000 0.893 153 L HN 0.375 nan 8.230 nan 0.000 0.432 154 A N -0.113 122.641 122.820 -0.110 0.000 1.902 154 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 154 A C 1.962 179.485 177.584 -0.103 0.000 1.181 154 A CA 2.134 54.102 52.037 -0.116 0.000 0.623 154 A CB -0.660 18.273 19.000 -0.112 0.000 0.818 154 A HN 0.434 nan 8.150 nan 0.000 0.443 155 D N -1.209 119.134 120.400 -0.095 0.000 2.144 155 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 155 D C 2.126 178.348 176.300 -0.131 0.000 0.984 155 D CA 1.263 55.216 54.000 -0.078 0.000 0.834 155 D CB -0.017 40.779 40.800 -0.007 0.000 0.955 155 D HN 0.313 nan 8.370 nan 0.000 0.465 156 Q N -0.827 118.829 119.800 -0.240 0.000 2.119 156 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 156 Q C 1.933 177.839 176.000 -0.156 0.000 0.972 156 Q CA 0.866 56.522 55.803 -0.246 0.000 0.847 156 Q CB -0.596 27.880 28.738 -0.437 0.000 0.903 156 Q HN 0.536 nan 8.270 nan 0.000 0.433 157 Y N 1.116 121.271 120.300 -0.242 0.000 2.114 157 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 157 Y C 2.230 177.981 175.900 -0.248 0.000 1.143 157 Y CA 1.415 59.380 58.100 -0.225 0.000 1.135 157 Y CB -0.231 38.087 38.460 -0.237 0.000 0.980 157 Y HN -0.148 nan 8.280 nan 0.000 0.499 158 V N 0.932 120.727 119.914 -0.198 0.000 2.407 158 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 158 V C 2.398 178.342 176.094 -0.249 0.000 1.055 158 V CA 2.252 64.341 62.300 -0.351 0.000 1.049 158 V CB -0.737 30.880 31.823 -0.344 0.000 0.662 158 V HN 0.355 nan 8.190 nan 0.000 0.455 159 K N 0.381 120.688 120.400 -0.154 0.000 2.063 159 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 159 K C 2.197 178.731 176.600 -0.111 0.000 1.048 159 K CA 1.708 57.946 56.287 -0.082 0.000 0.928 159 K CB -0.636 31.826 32.500 -0.064 0.000 0.713 159 K HN 0.498 nan 8.250 nan 0.000 0.442 160 G N 1.610 110.289 108.800 -0.201 0.000 2.440 160 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 160 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 160 G C 1.407 176.175 174.900 -0.220 0.000 1.154 160 G CA 0.816 45.786 45.100 -0.217 0.000 0.767 160 G HN 0.191 nan 8.290 nan 0.000 0.552 161 I N 2.012 122.391 120.570 -0.319 0.000 2.179 161 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 161 I C 3.291 179.400 176.117 -0.013 0.000 1.088 161 I CA 1.122 62.282 61.300 -0.234 0.000 1.357 161 I CB -1.523 36.241 38.000 -0.393 0.000 1.051 161 I HN 0.263 nan 8.210 nan 0.000 0.409 162 A N 0.981 123.848 122.820 0.079 0.000 1.892 162 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 162 A C 2.389 180.025 177.584 0.087 0.000 1.188 162 A CA 1.958 54.109 52.037 0.191 0.000 0.631 162 A CB -0.613 18.515 19.000 0.212 0.000 0.822 162 A HN 0.396 nan 8.150 nan 0.000 0.447 163 K N 0.081 120.500 120.400 0.031 0.000 2.097 163 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 163 K C 2.402 179.006 176.600 0.007 0.000 1.050 163 K CA 1.560 57.856 56.287 0.016 0.000 0.938 163 K CB -0.199 32.297 32.500 -0.007 0.000 0.718 163 K HN 0.674 nan 8.250 nan 0.000 0.442 164 S N 0.815 116.507 115.700 -0.014 0.000 2.428 164 S HA -0.075 4.395 4.470 -0.000 0.000 0.230 164 S C 1.796 176.401 174.600 0.007 0.000 1.014 164 S CA 0.583 58.773 58.200 -0.017 0.000 0.957 164 S CB -0.080 63.091 63.200 -0.049 0.000 0.784 164 S HN 0.213 nan 8.310 nan 0.000 0.499 165 R N 0.970 121.488 120.500 0.029 0.000 2.297 165 R HA 0.275 4.615 4.340 -0.000 0.000 0.197 165 R C 0.602 176.928 176.300 0.042 0.000 0.943 165 R CA 0.193 56.320 56.100 0.044 0.000 1.038 165 R CB 0.106 30.450 30.300 0.073 0.000 0.957 165 R HN 0.433 nan 8.270 nan 0.000 0.484 1002 Q N 0.407 120.010 119.800 -0.328 0.000 2.181 1002 Q HA -0.230 4.110 4.340 -0.000 0.000 0.313 1002 Q C 0.595 176.510 176.000 -0.142 0.000 1.105 1002 Q CA 0.919 56.602 55.803 -0.200 0.000 0.984 1002 Q CB -1.910 26.781 28.738 -0.079 0.000 1.314 1002 Q HN 0.282 nan 8.270 nan 0.000 0.525 1003 S N -0.434 114.963 115.700 -0.505 0.000 2.855 1003 S HA -0.279 4.190 4.470 -0.000 0.000 0.444 1003 S C 0.834 175.074 174.600 -0.599 0.000 0.933 1003 S CA 1.275 59.244 58.200 -0.385 0.000 1.142 1003 S CB -1.073 62.020 63.200 -0.177 0.000 0.789 1003 S HN 0.772 nan 8.310 nan 0.000 0.487 1004 H N 1.521 120.615 119.070 0.040 0.000 2.315 1004 H HA -0.239 4.317 4.556 -0.000 0.000 0.336 1004 H C 0.690 176.042 175.328 0.040 0.000 0.907 1004 H CA 1.364 57.408 56.048 -0.006 0.000 1.144 1004 H CB -1.838 27.927 29.762 0.005 0.000 1.498 1004 H HN 0.893 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.088 119.070 0.030 0.000 2.539 1005 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.045 0.000 1.023 1005 H CB 0.000 29.775 29.762 0.022 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496