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 1ccu_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLHTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.453 176.519 -0.110 0.000 1.175 5 W CA 0.000 57.304 57.345 -0.068 0.000 1.226 5 W CB 0.000 29.278 29.460 -0.303 0.000 1.126 6 G N 0.893 109.839 108.800 0.242 0.000 2.677 6 G HA2 0.546 4.494 3.960 -0.019 0.000 0.283 6 G HA3 0.546 4.494 3.960 -0.019 0.000 0.283 6 G C -2.093 172.784 174.900 -0.038 0.000 1.221 6 G CA -0.472 44.571 45.100 -0.095 0.000 0.851 6 G HN 0.485 nan 8.290 nan 0.000 0.504 7 Y N 0.571 120.846 120.300 -0.042 0.000 2.738 7 Y HA 0.485 5.016 4.550 -0.031 0.000 0.249 7 Y C 1.345 177.168 175.900 -0.129 0.000 1.153 7 Y CA -0.283 57.788 58.100 -0.048 0.000 1.165 7 Y CB 1.007 39.432 38.460 -0.058 0.000 1.235 7 Y HN 0.677 nan 8.280 nan 0.000 0.559 8 G N 0.029 108.821 108.800 -0.013 0.000 2.557 8 G HA2 0.198 4.146 3.960 -0.019 0.000 0.292 8 G HA3 0.198 4.146 3.960 -0.019 0.000 0.292 8 G C 0.799 175.671 174.900 -0.045 0.000 1.237 8 G CA -0.355 44.731 45.100 -0.023 0.000 0.978 8 G HN 0.056 nan 8.290 nan 0.000 0.498 9 K N -0.859 119.489 120.400 -0.088 0.000 2.103 9 K HA -0.106 4.202 4.320 -0.019 0.000 0.207 9 K C 1.964 178.357 176.600 -0.345 0.000 1.048 9 K CA 1.837 57.992 56.287 -0.220 0.000 0.930 9 K CB -0.413 31.882 32.500 -0.342 0.000 0.716 9 K HN 0.655 nan 8.250 nan 0.000 0.444 10 H N -1.391 117.637 119.070 -0.071 0.000 2.592 10 H HA 0.157 4.699 4.556 -0.022 0.000 0.265 10 H C 0.334 175.363 175.328 -0.499 0.000 0.955 10 H CA 0.858 56.760 56.048 -0.244 0.000 1.175 10 H CB 0.272 29.944 29.762 -0.151 0.000 1.433 10 H HN 0.368 nan 8.280 nan 0.000 0.537 11 N N -0.385 118.227 118.700 -0.148 0.000 2.184 11 N HA 0.095 4.823 4.740 -0.019 0.000 0.234 11 N C 0.753 176.378 175.510 0.193 0.000 1.282 11 N CA 0.221 53.255 53.050 -0.027 0.000 0.877 11 N CB -0.089 38.411 38.487 0.023 0.000 1.184 11 N HN 0.145 nan 8.380 nan 0.000 0.510 12 G N 1.499 110.354 108.800 0.091 0.000 2.712 12 G HA2 0.221 4.169 3.960 -0.019 0.000 0.258 12 G HA3 0.221 4.169 3.960 -0.019 0.000 0.258 12 G C -1.457 173.132 174.900 -0.519 0.000 1.241 12 G CA -0.847 44.213 45.100 -0.067 0.000 0.923 12 G HN -0.017 nan 8.290 nan 0.000 0.548 13 P HA -0.099 nan 4.420 nan 0.000 0.221 13 P C 1.631 178.426 177.300 -0.842 0.000 1.145 13 P CA 1.343 63.415 63.100 -1.713 0.000 0.795 13 P CB 0.166 31.129 31.700 -1.228 0.000 0.775 14 E N -1.412 118.521 120.200 -0.445 0.000 2.482 14 E HA -0.173 4.165 4.350 -0.019 0.000 0.196 14 E C 1.091 177.591 176.600 -0.166 0.000 1.047 14 E CA 1.161 57.400 56.400 -0.269 0.000 0.869 14 E CB -0.965 28.578 29.700 -0.262 0.000 0.836 14 E HN 0.461 nan 8.360 nan 0.000 0.520 15 H N -1.530 117.501 119.070 -0.066 0.000 2.827 15 H HA 0.083 4.629 4.556 -0.018 0.000 0.269 15 H C 0.857 176.286 175.328 0.169 0.000 1.031 15 H CA -0.122 55.964 56.048 0.063 0.000 1.202 15 H CB 0.128 29.936 29.762 0.076 0.000 1.511 15 H HN 0.172 nan 8.280 nan 0.000 0.517 16 W N 1.796 123.185 121.300 0.148 0.000 2.374 16 W HA -0.139 4.511 4.660 -0.017 0.000 0.288 16 W C 2.340 178.934 176.519 0.124 0.000 1.218 16 W CA 1.296 58.718 57.345 0.128 0.000 1.245 16 W CB -1.293 28.178 29.460 0.019 0.000 1.126 16 W HN 0.567 nan 8.180 nan 0.000 0.545 17 H N -0.447 118.780 119.070 0.261 0.000 2.460 17 H HA -0.086 4.458 4.556 -0.019 0.000 0.297 17 H C 1.796 177.188 175.328 0.108 0.000 1.103 17 H CA 1.955 58.096 56.048 0.156 0.000 1.292 17 H CB -0.652 29.152 29.762 0.070 0.000 1.376 17 H HN 0.052 nan 8.280 nan 0.000 0.531 18 K N 0.136 120.293 120.400 -0.406 0.000 2.057 18 K HA -0.096 4.212 4.320 -0.019 0.000 0.206 18 K C 1.250 177.744 176.600 -0.176 0.000 1.050 18 K CA 1.540 57.657 56.287 -0.283 0.000 0.935 18 K CB 0.177 32.514 32.500 -0.270 0.000 0.715 18 K HN 0.487 nan 8.250 nan 0.000 0.439 19 D N -0.780 119.502 120.400 -0.197 0.000 2.355 19 D HA 0.036 4.665 4.640 -0.019 0.000 0.206 19 D C -0.263 175.574 176.300 -0.771 0.000 1.010 19 D CA 0.619 54.313 54.000 -0.510 0.000 0.875 19 D CB 0.496 40.882 40.800 -0.691 0.000 0.966 19 D HN 0.048 nan 8.370 nan 0.000 0.512 20 F N 0.791 120.731 119.950 -0.018 0.000 2.564 20 F HA 0.299 4.813 4.527 -0.022 0.000 0.361 20 F C -1.837 173.985 175.800 0.037 0.000 1.161 20 F CA -2.096 55.893 58.000 -0.019 0.000 1.198 20 F CB 1.734 40.682 39.000 -0.086 0.000 1.424 20 F HN -0.250 nan 8.300 nan 0.000 0.517 21 P HA -0.195 nan 4.420 nan 0.000 0.220 21 P C 1.933 179.313 177.300 0.134 0.000 1.144 21 P CA 1.275 64.450 63.100 0.125 0.000 0.800 21 P CB 0.435 32.175 31.700 0.067 0.000 0.772 22 I N -0.968 119.685 120.570 0.138 0.000 2.916 22 I HA -0.168 3.991 4.170 -0.019 0.000 0.267 22 I C 1.854 178.041 176.117 0.117 0.000 1.263 22 I CA 0.514 61.880 61.300 0.110 0.000 1.471 22 I CB -0.200 37.856 38.000 0.094 0.000 1.089 22 I HN -0.112 nan 8.210 nan 0.000 0.468 23 A N 1.300 124.218 122.820 0.163 0.000 2.139 23 A HA -0.215 4.093 4.320 -0.019 0.000 0.221 23 A C 1.647 179.290 177.584 0.099 0.000 1.159 23 A CA 1.725 53.861 52.037 0.165 0.000 0.662 23 A CB -0.446 18.707 19.000 0.255 0.000 0.796 23 A HN 0.648 nan 8.150 nan 0.000 0.463 24 K N -0.635 119.814 120.400 0.082 0.000 2.896 24 K HA 0.414 4.722 4.320 -0.019 0.000 0.210 24 K C 0.673 177.295 176.600 0.036 0.000 1.116 24 K CA 0.014 56.319 56.287 0.031 0.000 1.050 24 K CB 0.343 32.838 32.500 -0.009 0.000 0.812 24 K HN 0.173 nan 8.250 nan 0.000 0.462 25 G N 1.143 109.976 108.800 0.055 0.000 2.525 25 G HA2 -0.008 3.941 3.960 -0.019 0.000 0.276 25 G HA3 -0.008 3.941 3.960 -0.019 0.000 0.276 25 G C 0.413 175.343 174.900 0.049 0.000 1.388 25 G CA -0.317 44.815 45.100 0.054 0.000 1.050 25 G HN 0.156 nan 8.290 nan 0.000 0.520 26 E N -0.574 119.659 120.200 0.054 0.000 2.400 26 E HA -0.004 4.334 4.350 -0.019 0.000 0.195 26 E C 1.574 178.222 176.600 0.079 0.000 1.012 26 E CA 0.321 56.754 56.400 0.055 0.000 0.875 26 E CB 0.298 30.028 29.700 0.050 0.000 0.859 26 E HN 0.647 nan 8.360 nan 0.000 0.498 27 R N 0.676 121.236 120.500 0.100 0.000 2.834 27 R HA 0.270 4.598 4.340 -0.019 0.000 0.362 27 R C -0.064 176.347 176.300 0.185 0.000 1.147 27 R CA -0.415 55.776 56.100 0.151 0.000 1.125 27 R CB 0.332 30.726 30.300 0.156 0.000 1.361 27 R HN -0.234 nan 8.270 nan 0.000 0.598 28 Q N 1.168 121.056 119.800 0.146 0.000 2.340 28 Q HA 0.304 4.633 4.340 -0.019 0.000 0.249 28 Q C -0.389 175.709 176.000 0.164 0.000 0.957 28 Q CA 0.157 56.048 55.803 0.146 0.000 0.882 28 Q CB 1.930 30.719 28.738 0.085 0.000 1.235 28 Q HN 0.440 nan 8.270 nan 0.000 0.439 29 S N 2.235 118.044 115.700 0.181 0.000 2.634 29 S HA 0.692 5.150 4.470 -0.019 0.000 0.296 29 S C -2.431 171.910 174.600 -0.433 0.000 1.104 29 S CA -1.333 56.912 58.200 0.074 0.000 0.920 29 S CB 1.975 65.444 63.200 0.447 0.000 1.111 29 S HN 0.424 nan 8.310 nan 0.000 0.493 30 P HA 0.489 nan 4.420 nan 0.000 0.279 30 P C -0.759 176.261 177.300 -0.467 0.000 1.282 30 P CA -0.432 62.107 63.100 -0.935 0.000 0.788 30 P CB 0.602 31.622 31.700 -1.134 0.000 1.139 31 V N -3.828 115.838 119.914 -0.413 0.000 3.181 31 V HA 0.585 4.693 4.120 -0.019 0.000 0.308 31 V C -1.058 174.929 176.094 -0.179 0.000 1.214 31 V CA -1.064 61.076 62.300 -0.266 0.000 1.053 31 V CB 1.620 33.242 31.823 -0.335 0.000 1.069 31 V HN 0.404 nan 8.190 nan 0.000 0.441 32 D N 0.761 121.063 120.400 -0.164 0.000 2.256 32 D HA 0.496 5.124 4.640 -0.019 0.000 0.250 32 D C -0.467 175.723 176.300 -0.183 0.000 1.093 32 D CA -0.122 53.798 54.000 -0.133 0.000 0.882 32 D CB 1.009 41.738 40.800 -0.118 0.000 1.185 32 D HN 0.665 nan 8.370 nan 0.000 0.437 33 I N 3.245 123.689 120.570 -0.211 0.000 2.307 33 I HA 0.148 4.306 4.170 -0.019 0.000 0.289 33 I C -0.042 175.881 176.117 -0.325 0.000 1.021 33 I CA -0.663 60.420 61.300 -0.362 0.000 1.224 33 I CB 1.194 38.822 38.000 -0.620 0.000 1.376 33 I HN 0.330 nan 8.210 nan 0.000 0.470 34 D N 5.138 125.391 120.400 -0.245 0.000 2.380 34 D HA 0.040 4.668 4.640 -0.019 0.000 0.230 34 D C 1.347 177.540 176.300 -0.179 0.000 1.154 34 D CA -0.215 53.697 54.000 -0.147 0.000 0.859 34 D CB 1.354 42.110 40.800 -0.073 0.000 1.045 34 D HN 0.669 nan 8.370 nan 0.000 0.495 35 T N 1.238 115.663 114.554 -0.215 0.000 3.035 35 T HA -0.128 4.211 4.350 -0.019 0.000 0.268 35 T C 1.329 175.890 174.700 -0.232 0.000 1.109 35 T CA 0.923 62.913 62.100 -0.184 0.000 1.119 35 T CB -0.183 68.614 68.868 -0.118 0.000 0.900 35 T HN 0.447 nan 8.240 nan 0.000 0.503 36 H N 0.344 119.426 119.070 0.020 0.000 2.525 36 H HA 0.201 4.746 4.556 -0.019 0.000 0.275 36 H C 1.999 177.331 175.328 0.006 0.000 0.984 36 H CA 1.290 57.348 56.048 0.017 0.000 1.264 36 H CB 0.022 29.788 29.762 0.008 0.000 1.432 36 H HN 0.414 nan 8.280 nan 0.000 0.549 37 T N 0.456 115.059 114.554 0.081 0.000 3.044 37 T HA 0.222 4.561 4.350 -0.019 0.000 0.255 37 T C 1.098 175.809 174.700 0.019 0.000 1.073 37 T CA 0.274 62.397 62.100 0.039 0.000 1.125 37 T CB -0.011 68.864 68.868 0.013 0.000 0.908 37 T HN 0.307 nan 8.240 nan 0.000 0.480 38 A N 2.308 125.131 122.820 0.005 0.000 2.520 38 A HA 0.285 4.593 4.320 -0.019 0.000 0.245 38 A C 0.477 178.085 177.584 0.041 0.000 1.072 38 A CA 0.088 52.140 52.037 0.025 0.000 0.761 38 A CB 0.149 19.184 19.000 0.059 0.000 1.004 38 A HN 0.001 nan 8.150 nan 0.000 0.499 39 K N 2.637 123.061 120.400 0.041 0.000 2.267 39 K HA 0.123 4.431 4.320 -0.019 0.000 0.282 39 K C -0.982 175.618 176.600 -0.001 0.000 1.078 39 K CA -0.287 56.018 56.287 0.029 0.000 0.903 39 K CB 0.427 32.937 32.500 0.016 0.000 1.111 39 K HN 0.666 nan 8.250 nan 0.000 0.475 40 Y N 3.657 123.903 120.300 -0.091 0.000 2.650 40 Y HA -0.024 4.515 4.550 -0.020 0.000 0.342 40 Y C -0.263 175.590 175.900 -0.078 0.000 1.110 40 Y CA -0.172 57.847 58.100 -0.135 0.000 1.438 40 Y CB 0.233 38.605 38.460 -0.145 0.000 1.181 40 Y HN 0.448 nan 8.280 nan 0.000 0.526 41 D N 9.358 129.262 120.400 -0.826 0.000 2.414 41 D HA 0.287 4.916 4.640 -0.019 0.000 0.232 41 D C -2.004 173.802 176.300 -0.824 0.000 1.070 41 D CA -2.710 50.920 54.000 -0.616 0.000 0.839 41 D CB 1.801 42.435 40.800 -0.275 0.000 1.079 41 D HN 0.341 nan 8.370 nan 0.000 0.521 42 P HA -0.117 nan 4.420 nan 0.000 0.222 42 P C 0.923 178.123 177.300 -0.166 0.000 1.147 42 P CA 0.700 63.610 63.100 -0.316 0.000 0.790 42 P CB 0.080 31.764 31.700 -0.026 0.000 0.780 43 S N -1.814 113.796 115.700 -0.150 0.000 2.650 43 S HA 0.074 4.532 4.470 -0.019 0.000 0.219 43 S C 0.670 175.237 174.600 -0.055 0.000 0.960 43 S CA -0.315 57.842 58.200 -0.072 0.000 0.925 43 S CB -0.867 62.303 63.200 -0.050 0.000 0.775 43 S HN -0.114 nan 8.310 nan 0.000 0.525 44 L N 2.591 123.763 121.223 -0.085 0.000 2.313 44 L HA 0.537 4.866 4.340 -0.019 0.000 0.282 44 L C 0.166 177.054 176.870 0.030 0.000 1.092 44 L CA 0.118 54.952 54.840 -0.010 0.000 0.831 44 L CB 0.825 42.863 42.059 -0.036 0.000 1.159 44 L HN 0.051 nan 8.230 nan 0.000 0.442 45 K N 5.108 125.546 120.400 0.064 0.000 2.107 45 K HA 0.455 4.764 4.320 -0.019 0.000 0.251 45 K C -2.242 174.425 176.600 0.112 0.000 1.012 45 K CA -1.536 54.785 56.287 0.056 0.000 0.920 45 K CB 0.178 32.691 32.500 0.023 0.000 1.033 45 K HN 0.276 nan 8.250 nan 0.000 0.478 46 P HA 0.052 nan 4.420 nan 0.000 0.269 46 P C -0.426 176.890 177.300 0.026 0.000 1.215 46 P CA -0.102 63.050 63.100 0.086 0.000 0.780 46 P CB 0.430 32.148 31.700 0.030 0.000 0.898 47 L N 0.927 122.145 121.223 -0.008 0.000 2.436 47 L HA 0.256 4.585 4.340 -0.019 0.000 0.265 47 L C 0.905 177.687 176.870 -0.146 0.000 1.168 47 L CA 0.209 54.947 54.840 -0.170 0.000 0.815 47 L CB 0.594 42.494 42.059 -0.265 0.000 1.109 47 L HN 0.364 nan 8.230 nan 0.000 0.462 48 S N 1.991 117.577 115.700 -0.189 0.000 2.718 48 S HA 0.411 4.870 4.470 -0.019 0.000 0.294 48 S C -0.747 173.702 174.600 -0.251 0.000 1.157 48 S CA -0.749 57.345 58.200 -0.176 0.000 1.121 48 S CB 0.738 63.858 63.200 -0.135 0.000 1.015 48 S HN 0.367 nan 8.310 nan 0.000 0.479 49 V N 3.381 123.112 119.914 -0.304 0.000 2.333 49 V HA 0.681 4.789 4.120 -0.019 0.000 0.274 49 V C -0.140 175.671 176.094 -0.471 0.000 1.028 49 V CA -0.405 61.593 62.300 -0.503 0.000 0.851 49 V CB 1.009 32.425 31.823 -0.680 0.000 1.000 49 V HN 0.648 nan 8.190 nan 0.000 0.456 50 S N 5.975 121.444 115.700 -0.385 0.000 2.512 50 S HA 0.550 5.008 4.470 -0.019 0.000 0.291 50 S C -0.398 174.177 174.600 -0.041 0.000 1.151 50 S CA -0.307 57.787 58.200 -0.177 0.000 1.120 50 S CB 0.156 63.306 63.200 -0.084 0.000 1.029 50 S HN 0.808 nan 8.310 nan 0.000 0.485 51 Y N 1.367 121.642 120.300 -0.042 0.000 2.588 51 Y HA 0.128 4.668 4.550 -0.017 0.000 0.247 51 Y C 1.728 177.617 175.900 -0.018 0.000 1.157 51 Y CA -1.470 56.606 58.100 -0.040 0.000 1.215 51 Y CB -0.164 38.261 38.460 -0.058 0.000 1.245 51 Y HN 0.566 nan 8.280 nan 0.000 0.534 52 D N -0.335 120.137 120.400 0.119 0.000 2.218 52 D HA -0.205 4.423 4.640 -0.019 0.000 0.204 52 D C 1.230 177.572 176.300 0.070 0.000 0.976 52 D CA 1.002 55.044 54.000 0.070 0.000 0.853 52 D CB 0.137 40.955 40.800 0.030 0.000 0.939 52 D HN 0.243 nan 8.370 nan 0.000 0.481 53 Q N 0.320 120.169 119.800 0.081 0.000 2.246 53 Q HA 0.363 4.691 4.340 -0.019 0.000 0.202 53 Q C -0.179 175.883 176.000 0.103 0.000 0.883 53 Q CA -0.229 55.619 55.803 0.075 0.000 0.952 53 Q CB 0.477 29.251 28.738 0.059 0.000 1.078 53 Q HN 0.358 nan 8.270 nan 0.000 0.493 54 A N -0.032 122.868 122.820 0.133 0.000 2.462 54 A HA 0.414 4.722 4.320 -0.019 0.000 0.243 54 A C -0.239 177.498 177.584 0.256 0.000 1.076 54 A CA 0.219 52.376 52.037 0.200 0.000 0.773 54 A CB 0.359 19.461 19.000 0.171 0.000 1.010 54 A HN 0.225 nan 8.150 nan 0.000 0.493 55 T N 2.130 116.895 114.554 0.351 0.000 2.930 55 T HA 0.475 4.813 4.350 -0.019 0.000 0.313 55 T C 0.049 174.797 174.700 0.079 0.000 1.019 55 T CA -0.217 61.996 62.100 0.188 0.000 1.004 55 T CB 0.850 69.790 68.868 0.120 0.000 0.987 55 T HN 0.929 nan 8.240 nan 0.000 0.456 56 S N 3.045 118.608 115.700 -0.228 0.000 2.610 56 S HA 0.643 5.101 4.470 -0.019 0.000 0.273 56 S C 0.681 175.124 174.600 -0.262 0.000 1.274 56 S CA -0.854 56.945 58.200 -0.668 0.000 1.023 56 S CB 1.066 63.850 63.200 -0.692 0.000 0.962 56 S HN 0.587 nan 8.310 nan 0.000 0.523 57 L N 0.232 121.325 121.223 -0.216 0.000 2.638 57 L HA 0.422 4.750 4.340 -0.019 0.000 0.195 57 L C 0.600 177.453 176.870 -0.029 0.000 1.065 57 L CA -0.182 54.608 54.840 -0.083 0.000 0.859 57 L CB 0.091 42.117 42.059 -0.055 0.000 1.269 57 L HN 0.872 nan 8.230 nan 0.000 0.484 58 R N -0.661 119.819 120.500 -0.034 0.000 2.741 58 R HA 0.581 4.909 4.340 -0.019 0.000 0.274 58 R C -1.492 174.747 176.300 -0.101 0.000 1.029 58 R CA -0.632 55.468 56.100 -0.001 0.000 0.880 58 R CB 1.494 31.776 30.300 -0.031 0.000 1.264 58 R HN -0.038 nan 8.270 nan 0.000 0.465 59 I N 1.907 122.372 120.570 -0.175 0.000 2.498 59 I HA 0.646 4.804 4.170 -0.019 0.000 0.290 59 I C -1.526 174.471 176.117 -0.200 0.000 1.032 59 I CA -1.329 59.779 61.300 -0.320 0.000 1.073 59 I CB 1.705 39.258 38.000 -0.745 0.000 1.251 59 I HN 0.769 nan 8.210 nan 0.000 0.426 60 L N 5.389 126.531 121.223 -0.135 0.000 2.415 60 L HA 0.669 4.997 4.340 -0.019 0.000 0.256 60 L C -1.622 175.218 176.870 -0.050 0.000 1.010 60 L CA -0.791 53.992 54.840 -0.096 0.000 0.826 60 L CB 2.006 44.016 42.059 -0.083 0.000 1.405 60 L HN 0.500 nan 8.230 nan 0.000 0.410 61 N N 1.529 120.196 118.700 -0.056 0.000 2.501 61 N HA 0.229 4.957 4.740 -0.019 0.000 0.245 61 N C -0.480 174.984 175.510 -0.076 0.000 0.974 61 N CA -0.457 52.572 53.050 -0.035 0.000 0.941 61 N CB 0.943 39.409 38.487 -0.035 0.000 1.122 61 N HN 0.882 nan 8.380 nan 0.000 0.507 62 N N 2.833 121.443 118.700 -0.150 0.000 2.314 62 N HA 0.172 4.900 4.740 -0.019 0.000 0.200 62 N C 1.075 176.463 175.510 -0.205 0.000 1.135 62 N CA 0.331 53.257 53.050 -0.206 0.000 0.835 62 N CB 0.205 38.497 38.487 -0.326 0.000 0.989 62 N HN 0.642 nan 8.380 nan 0.000 0.478 63 G N 0.428 109.165 108.800 -0.106 0.000 2.217 63 G HA2 -0.318 3.630 3.960 -0.019 0.000 0.246 63 G HA3 -0.318 3.630 3.960 -0.019 0.000 0.246 63 G C 0.653 175.682 174.900 0.214 0.000 0.990 63 G CA 0.501 45.626 45.100 0.042 0.000 0.627 63 G HN 0.716 nan 8.290 nan 0.000 0.522 64 H N -1.052 118.122 119.070 0.174 0.000 3.440 64 H HA 0.717 5.276 4.556 0.005 0.000 0.259 64 H C 0.775 176.214 175.328 0.184 0.000 1.120 64 H CA 0.894 57.131 56.048 0.315 0.000 1.191 64 H CB 0.322 30.270 29.762 0.311 0.000 1.537 64 H HN 1.560 nan 8.280 nan 0.000 0.547 65 A N 1.098 123.898 122.820 -0.033 0.000 2.375 65 A HA 0.431 4.739 4.320 -0.019 0.000 0.299 65 A C -2.053 175.566 177.584 0.058 0.000 1.044 65 A CA -0.573 51.474 52.037 0.016 0.000 0.585 65 A CB -0.001 18.951 19.000 -0.081 0.000 1.438 65 A HN 0.245 nan 8.150 nan 0.000 0.574 66 F N 0.593 120.595 119.950 0.085 0.000 2.493 66 F HA 0.753 5.256 4.527 -0.040 0.000 0.329 66 F C -0.511 175.287 175.800 -0.004 0.000 1.126 66 F CA -0.860 57.116 58.000 -0.040 0.000 0.937 66 F CB 1.424 40.342 39.000 -0.137 0.000 1.146 66 F HN 0.456 nan 8.300 nan 0.000 0.442 67 N N 2.889 121.576 118.700 -0.022 0.000 2.400 67 N HA 0.503 5.231 4.740 -0.019 0.000 0.288 67 N C -1.501 173.892 175.510 -0.194 0.000 1.024 67 N CA -0.740 52.252 53.050 -0.096 0.000 0.894 67 N CB 2.752 41.194 38.487 -0.076 0.000 1.173 67 N HN 0.444 nan 8.380 nan 0.000 0.487 68 V N 2.599 122.273 119.914 -0.400 0.000 2.347 68 V HA 0.224 4.332 4.120 -0.019 0.000 0.280 68 V C -0.057 175.854 176.094 -0.305 0.000 1.021 68 V CA -0.630 61.358 62.300 -0.520 0.000 0.847 68 V CB 1.061 32.318 31.823 -0.942 0.000 0.990 68 V HN 0.625 nan 8.190 nan 0.000 0.444 69 E N 4.021 124.105 120.200 -0.193 0.000 2.248 69 E HA 0.699 5.037 4.350 -0.019 0.000 0.272 69 E C -1.338 175.223 176.600 -0.065 0.000 1.008 69 E CA -0.382 55.995 56.400 -0.037 0.000 0.856 69 E CB 1.618 31.295 29.700 -0.039 0.000 1.120 69 E HN 0.490 nan 8.360 nan 0.000 0.397 70 F N 0.267 120.207 119.950 -0.017 0.000 2.593 70 F HA 0.187 4.702 4.527 -0.020 0.000 0.320 70 F C -0.022 175.801 175.800 0.039 0.000 1.060 70 F CA -1.196 56.815 58.000 0.019 0.000 0.940 70 F CB 1.387 40.393 39.000 0.010 0.000 1.268 70 F HN 0.307 nan 8.300 nan 0.000 0.475 71 D N 1.708 122.247 120.400 0.231 0.000 2.346 71 D HA 0.078 4.706 4.640 -0.019 0.000 0.260 71 D C -0.259 176.157 176.300 0.192 0.000 1.252 71 D CA -0.026 54.073 54.000 0.165 0.000 0.895 71 D CB 0.335 41.208 40.800 0.121 0.000 1.097 71 D HN 0.526 nan 8.370 nan 0.000 0.489 72 D N 1.214 121.743 120.400 0.216 0.000 2.892 72 D HA -0.014 4.614 4.640 -0.019 0.000 0.291 72 D C 0.736 177.209 176.300 0.288 0.000 1.341 72 D CA -0.344 53.813 54.000 0.261 0.000 0.844 72 D CB -0.206 40.852 40.800 0.430 0.000 1.093 72 D HN 0.177 nan 8.370 nan 0.000 0.480 73 S N -1.030 114.785 115.700 0.192 0.000 2.503 73 S HA 0.081 4.539 4.470 -0.019 0.000 0.217 73 S C 0.680 175.356 174.600 0.127 0.000 0.999 73 S CA 0.007 58.306 58.200 0.164 0.000 0.914 73 S CB 0.110 63.379 63.200 0.116 0.000 0.782 73 S HN 0.282 nan 8.310 nan 0.000 0.520 74 Q N 0.143 120.002 119.800 0.099 0.000 2.501 74 Q HA 0.368 4.696 4.340 -0.019 0.000 0.288 74 Q C -1.888 174.127 176.000 0.025 0.000 1.051 74 Q CA -0.951 54.886 55.803 0.058 0.000 0.788 74 Q CB 1.114 29.881 28.738 0.048 0.000 1.469 74 Q HN 0.033 nan 8.270 nan 0.000 0.416 75 D N 1.606 122.005 120.400 -0.002 0.000 2.597 75 D HA 0.047 4.675 4.640 -0.019 0.000 0.228 75 D C 0.202 176.505 176.300 0.004 0.000 1.120 75 D CA 0.566 54.549 54.000 -0.028 0.000 1.083 75 D CB 0.299 41.072 40.800 -0.044 0.000 1.116 75 D HN 0.296 nan 8.370 nan 0.000 0.487 76 K N 0.291 120.707 120.400 0.026 0.000 2.141 76 K HA 0.222 4.531 4.320 -0.019 0.000 0.202 76 K C 0.608 177.253 176.600 0.076 0.000 1.045 76 K CA 0.359 56.679 56.287 0.054 0.000 0.971 76 K CB 0.627 33.174 32.500 0.078 0.000 0.795 76 K HN 0.154 nan 8.250 nan 0.000 0.459 77 A N 1.868 124.734 122.820 0.077 0.000 2.409 77 A HA 0.471 4.780 4.320 -0.019 0.000 0.300 77 A C -0.587 177.105 177.584 0.180 0.000 1.273 77 A CA -0.673 51.463 52.037 0.165 0.000 0.774 77 A CB 0.580 19.539 19.000 -0.068 0.000 1.144 77 A HN 0.035 nan 8.150 nan 0.000 0.472 78 V N 0.780 120.804 119.914 0.184 0.000 3.001 78 V HA 0.825 4.933 4.120 -0.019 0.000 0.314 78 V C -0.749 175.353 176.094 0.012 0.000 1.099 78 V CA -1.028 61.333 62.300 0.102 0.000 0.989 78 V CB 1.980 33.799 31.823 -0.006 0.000 1.040 78 V HN 0.802 nan 8.190 nan 0.000 0.434 79 L N 3.124 124.309 121.223 -0.063 0.000 2.365 79 L HA 0.782 5.110 4.340 -0.019 0.000 0.273 79 L C -0.612 176.149 176.870 -0.180 0.000 1.000 79 L CA -0.414 54.259 54.840 -0.278 0.000 0.819 79 L CB 1.770 43.439 42.059 -0.650 0.000 1.284 79 L HN 1.176 nan 8.230 nan 0.000 0.418 80 K N 2.985 123.268 120.400 -0.195 0.000 2.507 80 K HA 0.792 5.100 4.320 -0.019 0.000 0.284 80 K C -0.201 176.305 176.600 -0.157 0.000 1.038 80 K CA -0.137 56.077 56.287 -0.122 0.000 0.903 80 K CB 1.589 34.050 32.500 -0.066 0.000 1.531 80 K HN 0.751 nan 8.250 nan 0.000 0.430 81 G N -0.552 108.186 108.800 -0.104 0.000 2.693 81 G HA2 0.177 4.126 3.960 -0.019 0.000 0.226 81 G HA3 0.177 4.126 3.960 -0.019 0.000 0.226 81 G C 0.572 175.393 174.900 -0.132 0.000 1.354 81 G CA 0.546 45.588 45.100 -0.096 0.000 0.873 81 G HN 1.856 nan 8.290 nan 0.000 0.562 82 G N -0.909 107.836 108.800 -0.091 0.000 2.574 82 G HA2 -0.019 3.930 3.960 -0.019 0.000 0.286 82 G HA3 -0.019 3.930 3.960 -0.019 0.000 0.286 82 G C -0.320 174.571 174.900 -0.014 0.000 1.212 82 G CA 1.532 46.592 45.100 -0.067 0.000 0.979 82 G HN 1.628 nan 8.290 nan 0.000 0.557 83 P HA 0.200 nan 4.420 nan 0.000 0.245 83 P C 0.826 178.098 177.300 -0.047 0.000 1.212 83 P CA 0.397 63.495 63.100 -0.005 0.000 0.774 83 P CB -0.008 31.713 31.700 0.036 0.000 0.999 84 L N 0.595 121.751 121.223 -0.112 0.000 2.395 84 L HA 0.308 4.637 4.340 -0.019 0.000 0.269 84 L C 0.336 177.216 176.870 0.017 0.000 1.133 84 L CA -0.149 54.637 54.840 -0.090 0.000 0.812 84 L CB 0.310 42.218 42.059 -0.252 0.000 1.125 84 L HN -0.204 nan 8.230 nan 0.000 0.452 85 D N 2.117 122.582 120.400 0.109 0.000 2.408 85 D HA 0.537 5.165 4.640 -0.019 0.000 0.243 85 D C 0.320 176.682 176.300 0.104 0.000 1.075 85 D CA 0.300 54.346 54.000 0.078 0.000 0.832 85 D CB 1.960 42.795 40.800 0.057 0.000 1.162 85 D HN 0.768 nan 8.370 nan 0.000 0.515 86 G N 1.909 110.730 108.800 0.035 0.000 2.757 86 G HA2 -0.171 3.778 3.960 -0.019 0.000 0.638 86 G HA3 -0.171 3.778 3.960 -0.019 0.000 0.638 86 G C -0.391 174.518 174.900 0.015 0.000 1.344 86 G CA -0.891 44.188 45.100 -0.035 0.000 0.855 86 G HN 0.418 nan 8.290 nan 0.000 0.537 87 T N 1.062 115.550 114.554 -0.109 0.000 2.806 87 T HA 0.584 4.923 4.350 -0.019 0.000 0.290 87 T C -0.800 173.765 174.700 -0.226 0.000 0.966 87 T CA 0.237 62.281 62.100 -0.094 0.000 1.060 87 T CB 0.880 69.672 68.868 -0.127 0.000 0.927 87 T HN 0.480 nan 8.240 nan 0.000 0.485 88 Y N 1.867 122.050 120.300 -0.196 0.000 2.341 88 Y HA 0.455 4.992 4.550 -0.021 0.000 0.338 88 Y C 0.787 176.557 175.900 -0.216 0.000 0.965 88 Y CA -1.140 56.833 58.100 -0.212 0.000 1.108 88 Y CB 1.191 39.559 38.460 -0.154 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 2.812 123.092 120.500 -0.367 0.000 2.254 89 R HA 0.358 4.687 4.340 -0.019 0.000 0.318 89 R C -0.869 175.315 176.300 -0.194 0.000 1.031 89 R CA -1.104 54.773 56.100 -0.370 0.000 0.905 89 R CB 1.134 30.986 30.300 -0.746 0.000 1.050 89 R HN 0.551 nan 8.270 nan 0.000 0.456 90 L N 4.401 125.581 121.223 -0.072 0.000 2.513 90 L HA 0.045 4.373 4.340 -0.019 0.000 0.272 90 L C 0.498 177.292 176.870 -0.128 0.000 1.187 90 L CA 0.892 55.528 54.840 -0.341 0.000 0.895 90 L CB 0.353 42.102 42.059 -0.517 0.000 1.147 90 L HN 0.819 nan 8.230 nan 0.000 0.483 91 I N 2.352 122.910 120.570 -0.020 0.000 3.565 91 I HA 0.176 4.334 4.170 -0.019 0.000 0.287 91 I C -0.286 175.894 176.117 0.105 0.000 1.193 91 I CA 0.091 61.480 61.300 0.148 0.000 1.402 91 I CB 0.295 38.449 38.000 0.257 0.000 1.284 91 I HN 0.908 nan 8.210 nan 0.000 0.454 92 Q N 0.361 120.183 119.800 0.037 0.000 2.687 92 Q HA 0.396 4.724 4.340 -0.019 0.000 0.295 92 Q C -1.236 174.816 176.000 0.087 0.000 0.920 92 Q CA -0.759 55.096 55.803 0.087 0.000 0.766 92 Q CB 1.345 30.102 28.738 0.031 0.000 1.467 92 Q HN 0.153 nan 8.270 nan 0.000 0.415 93 F N -1.141 118.846 119.950 0.061 0.000 2.599 93 F HA 0.939 5.458 4.527 -0.013 0.000 0.311 93 F C -0.890 174.824 175.800 -0.143 0.000 1.076 93 F CA -0.557 57.365 58.000 -0.129 0.000 0.937 93 F CB 1.909 40.824 39.000 -0.143 0.000 1.282 93 F HN 0.902 nan 8.300 nan 0.000 0.460 94 H N -0.396 118.699 119.070 0.042 0.000 2.918 94 H HA 0.667 5.215 4.556 -0.013 0.000 0.303 94 H C -2.267 172.885 175.328 -0.293 0.000 1.380 94 H CA -1.056 54.889 56.048 -0.172 0.000 1.134 94 H CB 1.751 31.436 29.762 -0.128 0.000 1.842 94 H HN 0.644 nan 8.280 nan 0.000 0.533 95 F N -0.533 119.410 119.950 -0.012 0.000 2.650 95 F HA 0.500 5.011 4.527 -0.026 0.000 0.320 95 F C -0.109 175.704 175.800 0.022 0.000 1.091 95 F CA -0.730 57.361 58.000 0.151 0.000 0.962 95 F CB 1.755 41.011 39.000 0.427 0.000 1.363 95 F HN 0.441 nan 8.300 nan 0.000 0.482 96 H N 0.051 119.486 119.070 0.609 0.000 2.689 96 H HA 0.353 4.900 4.556 -0.014 0.000 0.346 96 H C -1.534 174.100 175.328 0.510 0.000 1.037 96 H CA -0.861 55.385 56.048 0.329 0.000 1.234 96 H CB 1.974 31.944 29.762 0.346 0.000 1.572 96 H HN 0.810 nan 8.280 nan 0.000 0.524 97 W N 2.033 123.610 121.300 0.462 0.000 3.038 97 W HA 0.719 5.356 4.660 -0.038 0.000 0.347 97 W C -0.791 175.967 176.519 0.397 0.000 1.219 97 W CA -1.357 56.215 57.345 0.379 0.000 1.142 97 W CB 0.551 30.228 29.460 0.361 0.000 1.484 97 W HN 0.658 nan 8.180 nan 0.000 0.586 98 G N -0.274 108.843 108.800 0.528 0.000 2.597 98 G HA2 0.421 4.369 3.960 -0.019 0.000 0.317 98 G HA3 0.421 4.369 3.960 -0.019 0.000 0.317 98 G C 0.298 175.444 174.900 0.411 0.000 1.230 98 G CA -0.407 44.957 45.100 0.440 0.000 0.996 98 G HN 0.911 nan 8.290 nan 0.000 0.490 99 S N -1.208 114.684 115.700 0.320 0.000 2.436 99 S HA 0.161 4.620 4.470 -0.019 0.000 0.228 99 S C 0.783 175.496 174.600 0.189 0.000 1.014 99 S CA 0.465 58.812 58.200 0.245 0.000 0.950 99 S CB -0.180 63.141 63.200 0.203 0.000 0.784 99 S HN 0.215 nan 8.310 nan 0.000 0.504 100 L N 1.090 122.419 121.223 0.177 0.000 2.257 100 L HA 0.532 4.860 4.340 -0.019 0.000 0.257 100 L C 0.291 177.223 176.870 0.103 0.000 1.033 100 L CA -0.461 54.449 54.840 0.117 0.000 0.835 100 L CB 0.896 43.009 42.059 0.090 0.000 1.398 100 L HN -0.033 nan 8.230 nan 0.000 0.429 101 D N 0.406 120.844 120.400 0.063 0.000 2.317 101 D HA -0.014 4.614 4.640 -0.019 0.000 0.211 101 D C 1.667 177.977 176.300 0.016 0.000 0.966 101 D CA 0.966 54.993 54.000 0.044 0.000 0.876 101 D CB 0.291 41.106 40.800 0.025 0.000 0.927 101 D HN 0.811 nan 8.370 nan 0.000 0.519 102 G N 0.127 108.931 108.800 0.007 0.000 2.848 102 G HA2 -0.055 3.893 3.960 -0.019 0.000 0.208 102 G HA3 -0.055 3.893 3.960 -0.019 0.000 0.208 102 G C 0.519 175.374 174.900 -0.074 0.000 1.152 102 G CA 0.089 45.168 45.100 -0.035 0.000 0.789 102 G HN 0.364 nan 8.290 nan 0.000 0.531 103 Q N -3.212 116.553 119.800 -0.059 0.000 2.482 103 Q HA 0.608 4.937 4.340 -0.019 0.000 0.286 103 Q C 0.018 175.918 176.000 -0.166 0.000 1.007 103 Q CA -0.511 55.181 55.803 -0.184 0.000 0.801 103 Q CB 1.662 30.342 28.738 -0.096 0.000 1.455 103 Q HN 0.290 nan 8.270 nan 0.000 0.398 104 G N 0.768 109.270 108.800 -0.496 0.000 3.768 104 G HA2 -0.136 3.812 3.960 -0.019 0.000 0.214 104 G HA3 -0.136 3.812 3.960 -0.019 0.000 0.214 104 G C 0.104 174.909 174.900 -0.159 0.000 1.058 104 G CA 0.106 45.065 45.100 -0.235 0.000 0.890 104 G HN 1.103 nan 8.290 nan 0.000 0.393 105 S N 0.512 116.179 115.700 -0.055 0.000 2.596 105 S HA 0.522 4.981 4.470 -0.019 0.000 0.260 105 S C 0.816 175.443 174.600 0.045 0.000 1.336 105 S CA 0.818 59.130 58.200 0.186 0.000 0.993 105 S CB 1.872 65.329 63.200 0.429 0.000 0.923 105 S HN 0.397 nan 8.310 nan 0.000 0.567 106 E N 0.152 120.487 120.200 0.226 0.000 2.152 106 E HA 0.065 4.403 4.350 -0.019 0.000 0.195 106 E C -0.135 176.462 176.600 -0.004 0.000 0.934 106 E CA 0.293 56.754 56.400 0.103 0.000 0.869 106 E CB -0.102 29.660 29.700 0.104 0.000 0.842 106 E HN 0.759 nan 8.360 nan 0.000 0.472 107 H N 0.768 119.977 119.070 0.233 0.000 2.629 107 H HA 0.140 4.684 4.556 -0.020 0.000 0.357 107 H C 0.050 175.543 175.328 0.275 0.000 1.121 107 H CA 0.421 56.614 56.048 0.242 0.000 1.406 107 H CB 0.999 30.964 29.762 0.337 0.000 1.456 107 H HN 0.018 nan 8.280 nan 0.000 0.579 108 T N -0.764 113.903 114.554 0.188 0.000 2.916 108 T HA 0.618 4.957 4.350 -0.019 0.000 0.292 108 T C -0.820 173.854 174.700 -0.043 0.000 1.055 108 T CA -1.001 61.102 62.100 0.005 0.000 1.009 108 T CB 1.296 70.115 68.868 -0.081 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.444 122.280 119.914 -0.129 0.000 2.349 109 V HA 0.363 4.471 4.120 -0.019 0.000 0.284 109 V C -0.519 175.496 176.094 -0.131 0.000 1.014 109 V CA -0.583 61.624 62.300 -0.156 0.000 0.826 109 V CB 0.705 32.486 31.823 -0.071 0.000 1.009 109 V HN 1.116 nan 8.190 nan 0.000 0.431 110 D N 4.512 124.834 120.400 -0.131 0.000 2.772 110 D HA -0.168 4.460 4.640 -0.019 0.000 0.233 110 D C 1.019 177.270 176.300 -0.082 0.000 1.143 110 D CA 0.975 54.928 54.000 -0.079 0.000 0.700 110 D CB -0.439 40.338 40.800 -0.038 0.000 1.076 110 D HN 0.807 nan 8.370 nan 0.000 0.430 111 K N -2.738 117.602 120.400 -0.101 0.000 3.547 111 K HA -0.265 4.044 4.320 -0.019 0.000 0.309 111 K C 0.529 177.047 176.600 -0.137 0.000 1.324 111 K CA 1.406 57.631 56.287 -0.103 0.000 0.988 111 K CB -1.535 30.919 32.500 -0.077 0.000 1.261 111 K HN 0.633 nan 8.250 nan 0.000 0.444 112 K N 2.384 122.677 120.400 -0.179 0.000 2.276 112 K HA 0.188 4.496 4.320 -0.019 0.000 0.283 112 K C -0.438 175.954 176.600 -0.347 0.000 1.044 112 K CA -0.174 55.949 56.287 -0.273 0.000 0.944 112 K CB 0.662 32.961 32.500 -0.336 0.000 1.012 112 K HN -0.037 nan 8.250 nan 0.000 0.472 113 K N 3.437 123.627 120.400 -0.349 0.000 2.138 113 K HA 0.220 4.528 4.320 -0.019 0.000 0.263 113 K C -0.992 175.367 176.600 -0.401 0.000 0.965 113 K CA -0.730 55.370 56.287 -0.311 0.000 0.868 113 K CB 0.989 33.320 32.500 -0.282 0.000 1.083 113 K HN 0.411 nan 8.250 nan 0.000 0.443 114 Y N -0.170 120.024 120.300 -0.176 0.000 2.488 114 Y HA 0.214 4.752 4.550 -0.020 0.000 0.325 114 Y C 1.312 177.208 175.900 -0.007 0.000 1.204 114 Y CA -0.232 57.820 58.100 -0.081 0.000 1.229 114 Y CB 1.501 39.939 38.460 -0.037 0.000 1.274 114 Y HN 0.773 nan 8.280 nan 0.000 0.493 115 A N 1.399 124.353 122.820 0.224 0.000 1.972 115 A HA 0.291 4.600 4.320 -0.019 0.000 0.219 115 A C 0.812 178.542 177.584 0.243 0.000 1.169 115 A CA 1.825 53.962 52.037 0.166 0.000 0.635 115 A CB -0.522 18.552 19.000 0.124 0.000 0.810 115 A HN 0.772 nan 8.150 nan 0.000 0.446 116 A N -1.920 121.093 122.820 0.322 0.000 2.581 116 A HA 0.674 4.982 4.320 -0.019 0.000 0.290 116 A C -1.004 176.851 177.584 0.452 0.000 1.119 116 A CA -0.153 52.144 52.037 0.432 0.000 0.670 116 A CB 0.787 20.084 19.000 0.496 0.000 1.280 116 A HN 0.243 nan 8.150 nan 0.000 0.425 117 E N -0.067 120.423 120.200 0.483 0.000 2.291 117 E HA 0.497 4.835 4.350 -0.019 0.000 0.276 117 E C -2.034 174.671 176.600 0.175 0.000 0.896 117 E CA -0.615 55.976 56.400 0.318 0.000 0.774 117 E CB 1.714 31.583 29.700 0.283 0.000 1.227 117 E HN 0.783 nan 8.360 nan 0.000 0.413 118 L N 4.855 126.094 121.223 0.027 0.000 2.275 118 L HA 0.441 4.769 4.340 -0.019 0.000 0.288 118 L C -1.518 175.224 176.870 -0.213 0.000 1.046 118 L CA 0.007 54.695 54.840 -0.254 0.000 0.805 118 L CB 0.759 42.677 42.059 -0.235 0.000 1.193 118 L HN 0.624 nan 8.230 nan 0.000 0.426 119 H N 5.204 124.155 119.070 -0.199 0.000 2.539 119 H HA 0.530 5.074 4.556 -0.021 0.000 0.332 119 H C -1.091 174.094 175.328 -0.238 0.000 1.031 119 H CA -0.883 55.084 56.048 -0.134 0.000 1.206 119 H CB 1.462 31.200 29.762 -0.040 0.000 1.446 119 H HN 0.490 nan 8.280 nan 0.000 0.496 120 L N 4.247 125.485 121.223 0.024 0.000 2.262 120 L HA 0.275 4.603 4.340 -0.019 0.000 0.288 120 L C -0.465 176.374 176.870 -0.051 0.000 1.035 120 L CA -0.645 54.179 54.840 -0.027 0.000 0.820 120 L CB 1.204 43.275 42.059 0.020 0.000 1.204 120 L HN 0.379 nan 8.230 nan 0.000 0.424 121 V N 2.970 122.811 119.914 -0.123 0.000 2.406 121 V HA 0.369 4.477 4.120 -0.019 0.000 0.272 121 V C -0.432 175.572 176.094 -0.151 0.000 1.043 121 V CA -0.567 61.714 62.300 -0.031 0.000 0.915 121 V CB 0.403 32.277 31.823 0.084 0.000 0.988 121 V HN 0.662 nan 8.190 nan 0.000 0.466 122 H N 3.580 122.717 119.070 0.111 0.000 2.690 122 H HA 0.664 5.210 4.556 -0.017 0.000 0.368 122 H C -0.736 174.793 175.328 0.336 0.000 1.150 122 H CA -0.737 55.398 56.048 0.145 0.000 1.174 122 H CB 1.605 31.409 29.762 0.069 0.000 1.684 122 H HN 0.782 nan 8.280 nan 0.000 0.538 123 W N 1.097 122.621 121.300 0.374 0.000 2.761 123 W HA 0.441 5.089 4.660 -0.020 0.000 0.340 123 W C -0.717 175.831 176.519 0.049 0.000 1.072 123 W CA -0.920 56.594 57.345 0.282 0.000 1.215 123 W CB 0.975 30.617 29.460 0.302 0.000 1.420 123 W HN 0.446 nan 8.180 nan 0.000 0.519 124 N N 2.994 121.720 118.700 0.043 0.000 2.438 124 N HA -0.006 4.723 4.740 -0.019 0.000 0.267 124 N C 0.603 176.065 175.510 -0.079 0.000 1.222 124 N CA 0.601 53.349 53.050 -0.503 0.000 0.930 124 N CB 0.910 39.121 38.487 -0.461 0.000 1.083 124 N HN 0.541 nan 8.380 nan 0.000 0.476 128 Y N 1.567 121.914 120.300 0.079 0.000 2.466 128 Y HA 0.356 4.894 4.550 -0.020 0.000 0.272 128 Y C 1.783 177.722 175.900 0.064 0.000 1.169 128 Y CA 0.652 58.787 58.100 0.059 0.000 1.285 128 Y CB 0.850 39.329 38.460 0.032 0.000 1.078 128 Y HN 0.473 nan 8.280 nan 0.000 0.523 129 G N 0.677 109.640 108.800 0.271 0.000 2.507 129 G HA2 -0.375 3.573 3.960 -0.019 0.000 0.240 129 G HA3 -0.375 3.573 3.960 -0.019 0.000 0.240 129 G C 0.036 174.974 174.900 0.063 0.000 1.119 129 G CA 0.917 46.144 45.100 0.211 0.000 0.664 129 G HN 0.548 nan 8.290 nan 0.000 0.516 130 D N -2.535 117.717 120.400 -0.247 0.000 2.643 130 D HA 0.572 5.200 4.640 -0.019 0.000 0.283 130 D C 0.611 176.361 176.300 -0.916 0.000 1.242 130 D CA -0.314 53.228 54.000 -0.763 0.000 0.863 130 D CB -0.017 40.576 40.800 -0.344 0.000 1.382 130 D HN 0.223 nan 8.370 nan 0.000 0.444 131 F N 0.891 120.124 119.950 -1.195 0.000 2.102 131 F HA 0.101 4.619 4.527 -0.015 0.000 0.298 131 F C 2.211 177.800 175.800 -0.353 0.000 1.105 131 F CA 2.318 59.842 58.000 -0.795 0.000 1.239 131 F CB -0.524 38.108 39.000 -0.612 0.000 0.991 131 F HN 0.523 nan 8.300 nan 0.000 0.474 132 G N 0.262 108.897 108.800 -0.274 0.000 2.462 132 G HA2 -0.234 3.715 3.960 -0.019 0.000 0.220 132 G HA3 -0.234 3.715 3.960 -0.019 0.000 0.220 132 G C 1.730 176.468 174.900 -0.269 0.000 1.121 132 G CA 0.756 45.712 45.100 -0.239 0.000 0.758 132 G HN 0.225 nan 8.290 nan 0.000 0.559 133 K N 0.367 120.615 120.400 -0.253 0.000 2.284 133 K HA 0.287 4.595 4.320 -0.019 0.000 0.198 133 K C 2.785 179.193 176.600 -0.320 0.000 1.048 133 K CA 0.793 56.956 56.287 -0.207 0.000 0.987 133 K CB -0.199 32.247 32.500 -0.090 0.000 0.800 133 K HN 0.236 nan 8.250 nan 0.000 0.486 134 A N 1.599 124.224 122.820 -0.325 0.000 1.898 134 A HA -0.105 4.203 4.320 -0.019 0.000 0.216 134 A C 1.998 179.335 177.584 -0.412 0.000 1.181 134 A CA 1.618 53.460 52.037 -0.325 0.000 0.620 134 A CB -0.715 18.246 19.000 -0.066 0.000 0.819 134 A HN 0.124 nan 8.150 nan 0.000 0.442 135 V N -2.584 117.023 119.914 -0.511 0.000 3.546 135 V HA -0.039 4.070 4.120 -0.019 0.000 0.272 135 V C 1.021 176.951 176.094 -0.273 0.000 1.228 135 V CA 1.629 63.678 62.300 -0.419 0.000 1.184 135 V CB -1.226 30.284 31.823 -0.522 0.000 0.886 135 V HN 0.634 nan 8.190 nan 0.000 0.508 136 Q N -1.020 118.606 119.800 -0.289 0.000 2.185 136 Q HA 0.279 4.607 4.340 -0.019 0.000 0.234 136 Q C 0.083 175.941 176.000 -0.237 0.000 0.819 136 Q CA -0.171 55.499 55.803 -0.221 0.000 0.961 136 Q CB 0.746 29.361 28.738 -0.205 0.000 1.140 136 Q HN 0.586 nan 8.270 nan 0.000 0.492 137 Q N 1.188 120.784 119.800 -0.340 0.000 2.245 137 Q HA 0.202 4.531 4.340 -0.019 0.000 0.256 137 Q C -1.854 174.055 176.000 -0.152 0.000 0.942 137 Q CA -2.077 53.524 55.803 -0.337 0.000 0.896 137 Q CB 1.273 29.520 28.738 -0.818 0.000 1.272 137 Q HN -0.039 nan 8.270 nan 0.000 0.442 138 P HA -0.133 nan 4.420 nan 0.000 0.222 138 P C 0.165 177.490 177.300 0.043 0.000 1.147 138 P CA 1.314 64.414 63.100 0.001 0.000 0.790 138 P CB 0.427 32.140 31.700 0.023 0.000 0.780 139 D N -2.022 118.432 120.400 0.090 0.000 2.599 139 D HA 0.119 4.747 4.640 -0.019 0.000 0.249 139 D C 1.594 178.078 176.300 0.307 0.000 1.313 139 D CA -0.301 53.812 54.000 0.188 0.000 0.815 139 D CB -0.952 39.973 40.800 0.208 0.000 1.077 139 D HN 0.006 nan 8.370 nan 0.000 0.492 140 G N 0.474 109.377 108.800 0.172 0.000 2.422 140 G HA2 0.094 4.042 3.960 -0.019 0.000 0.218 140 G HA3 0.094 4.042 3.960 -0.019 0.000 0.218 140 G C 0.678 175.748 174.900 0.283 0.000 1.140 140 G CA 0.501 45.697 45.100 0.160 0.000 0.775 140 G HN 0.289 nan 8.290 nan 0.000 0.545 141 L N -0.935 120.428 121.223 0.234 0.000 2.350 141 L HA 0.746 5.075 4.340 -0.019 0.000 0.260 141 L C -0.726 176.193 176.870 0.081 0.000 1.015 141 L CA -1.216 53.781 54.840 0.262 0.000 0.821 141 L CB 2.522 44.656 42.059 0.124 0.000 1.370 141 L HN 0.002 nan 8.230 nan 0.000 0.416 142 A N 1.491 124.304 122.820 -0.011 0.000 2.353 142 A HA 0.770 5.078 4.320 -0.019 0.000 0.299 142 A C -1.213 176.219 177.584 -0.254 0.000 1.089 142 A CA -0.445 51.372 52.037 -0.367 0.000 0.736 142 A CB 1.511 20.047 19.000 -0.775 0.000 1.195 142 A HN 0.322 nan 8.150 nan 0.000 0.447 143 V N 3.616 123.225 119.914 -0.508 0.000 2.495 143 V HA 0.411 4.519 4.120 -0.019 0.000 0.298 143 V C -0.216 175.686 176.094 -0.319 0.000 1.031 143 V CA -0.501 61.495 62.300 -0.506 0.000 0.871 143 V CB 1.694 32.764 31.823 -1.255 0.000 0.988 143 V HN 0.820 nan 8.190 nan 0.000 0.432 144 L N 4.205 125.389 121.223 -0.065 0.000 2.265 144 L HA 0.677 5.005 4.340 -0.019 0.000 0.289 144 L C 0.654 177.597 176.870 0.121 0.000 1.033 144 L CA -0.143 54.700 54.840 0.004 0.000 0.814 144 L CB 1.198 43.277 42.059 0.033 0.000 1.203 144 L HN 0.829 nan 8.230 nan 0.000 0.423 145 G N 5.865 114.765 108.800 0.166 0.000 2.348 145 G HA2 0.650 4.598 3.960 -0.019 0.000 0.312 145 G HA3 0.650 4.598 3.960 -0.019 0.000 0.312 145 G C -0.752 174.093 174.900 -0.092 0.000 1.126 145 G CA -0.390 44.825 45.100 0.193 0.000 0.865 145 G HN 0.532 nan 8.290 nan 0.000 0.474 146 I N 1.451 121.939 120.570 -0.137 0.000 2.534 146 I HA 0.318 4.476 4.170 -0.019 0.000 0.288 146 I C -0.913 175.102 176.117 -0.170 0.000 1.077 146 I CA -0.647 60.549 61.300 -0.173 0.000 1.051 146 I CB 2.158 40.124 38.000 -0.057 0.000 1.234 146 I HN 0.243 nan 8.210 nan 0.000 0.425 147 F N 5.664 125.591 119.950 -0.038 0.000 2.371 147 F HA 0.498 5.013 4.527 -0.020 0.000 0.329 147 F C -0.084 175.664 175.800 -0.086 0.000 1.107 147 F CA -0.587 57.319 58.000 -0.157 0.000 1.137 147 F CB 0.783 39.373 39.000 -0.683 0.000 1.214 147 F HN 0.147 nan 8.300 nan 0.000 0.536 148 L N 2.680 124.048 121.223 0.241 0.000 2.341 148 L HA 0.488 4.816 4.340 -0.019 0.000 0.278 148 L C -0.589 176.424 176.870 0.238 0.000 1.005 148 L CA -0.643 54.321 54.840 0.206 0.000 0.818 148 L CB 1.806 43.999 42.059 0.224 0.000 1.259 148 L HN 0.604 nan 8.230 nan 0.000 0.418 149 K N 1.775 122.293 120.400 0.196 0.000 2.340 149 K HA 0.843 5.151 4.320 -0.019 0.000 0.244 149 K C -1.226 175.438 176.600 0.106 0.000 0.973 149 K CA -0.978 55.438 56.287 0.216 0.000 0.828 149 K CB 2.029 34.676 32.500 0.246 0.000 1.226 149 K HN 0.124 nan 8.250 nan 0.000 0.437 150 V N 1.471 121.431 119.914 0.077 0.000 2.432 150 V HA 0.589 4.698 4.120 -0.019 0.000 0.275 150 V C 0.484 176.596 176.094 0.030 0.000 1.043 150 V CA 0.531 62.849 62.300 0.030 0.000 0.925 150 V CB 0.420 32.251 31.823 0.012 0.000 0.985 150 V HN 1.090 nan 8.190 nan 0.000 0.466 151 G N 3.408 112.220 108.800 0.019 0.000 2.947 151 G HA2 0.232 4.180 3.960 -0.019 0.000 0.115 151 G HA3 0.232 4.180 3.960 -0.019 0.000 0.115 151 G C -0.404 174.502 174.900 0.010 0.000 1.214 151 G CA -0.181 44.931 45.100 0.019 0.000 1.324 151 G HN 0.553 nan 8.290 nan 0.000 0.645 152 S N 0.933 116.642 115.700 0.015 0.000 2.580 152 S HA 0.604 5.062 4.470 -0.019 0.000 0.274 152 S C 0.761 175.368 174.600 0.012 0.000 1.329 152 S CA 0.188 58.396 58.200 0.013 0.000 1.036 152 S CB 1.272 64.482 63.200 0.016 0.000 0.919 152 S HN 1.219 nan 8.310 nan 0.000 0.515 153 A N 1.886 124.712 122.820 0.009 0.000 2.448 153 A HA 0.392 4.700 4.320 -0.019 0.000 0.239 153 A C 0.302 177.901 177.584 0.026 0.000 1.080 153 A CA 0.008 52.051 52.037 0.010 0.000 0.779 153 A CB 0.002 19.007 19.000 0.009 0.000 1.026 153 A HN 0.571 nan 8.150 nan 0.000 0.499 154 K N 1.990 122.412 120.400 0.037 0.000 2.521 154 K HA 0.479 4.787 4.320 -0.019 0.000 0.248 154 K C -2.498 174.151 176.600 0.082 0.000 0.978 154 K CA -2.234 54.091 56.287 0.062 0.000 0.947 154 K CB 1.241 33.791 32.500 0.083 0.000 1.165 154 K HN 0.247 nan 8.250 nan 0.000 0.445 155 P HA -0.158 nan 4.420 nan 0.000 0.215 155 P C 1.017 178.386 177.300 0.115 0.000 1.163 155 P CA 1.653 64.798 63.100 0.076 0.000 0.894 155 P CB 0.179 31.910 31.700 0.053 0.000 0.791 156 G N -0.755 108.116 108.800 0.118 0.000 2.516 156 G HA2 -0.236 3.712 3.960 -0.019 0.000 0.221 156 G HA3 -0.236 3.712 3.960 -0.019 0.000 0.221 156 G C 1.341 176.438 174.900 0.329 0.000 1.107 156 G CA 0.443 45.638 45.100 0.158 0.000 0.747 156 G HN 0.253 nan 8.290 nan 0.000 0.567 157 L N -0.536 120.865 121.223 0.296 0.000 2.477 157 L HA 0.319 4.648 4.340 -0.019 0.000 0.220 157 L C 2.503 179.546 176.870 0.288 0.000 1.106 157 L CA 0.962 56.014 54.840 0.354 0.000 0.851 157 L CB 0.074 42.292 42.059 0.265 0.000 0.994 157 L HN 0.182 nan 8.230 nan 0.000 0.462 158 Q N 0.199 120.131 119.800 0.220 0.000 2.135 158 Q HA -0.227 4.101 4.340 -0.019 0.000 0.204 158 Q C 2.060 178.170 176.000 0.183 0.000 0.981 158 Q CA 1.812 57.710 55.803 0.158 0.000 0.856 158 Q CB -0.053 28.751 28.738 0.110 0.000 0.902 158 Q HN 0.439 nan 8.270 nan 0.000 0.425 159 K N -1.061 119.503 120.400 0.274 0.000 2.152 159 K HA -0.122 4.186 4.320 -0.019 0.000 0.206 159 K C 1.912 178.687 176.600 0.291 0.000 1.048 159 K CA 1.357 57.818 56.287 0.291 0.000 0.933 159 K CB -0.078 32.646 32.500 0.374 0.000 0.721 159 K HN 0.084 nan 8.250 nan 0.000 0.447 160 V N 0.695 120.746 119.914 0.229 0.000 2.358 160 V HA -0.206 3.903 4.120 -0.019 0.000 0.246 160 V C 2.196 178.205 176.094 -0.142 0.000 1.047 160 V CA 1.384 63.687 62.300 0.006 0.000 1.035 160 V CB -0.137 31.718 31.823 0.054 0.000 0.658 160 V HN 0.075 nan 8.190 nan 0.000 0.452 161 V N 0.090 119.988 119.914 -0.026 0.000 2.295 161 V HA -0.261 3.847 4.120 -0.019 0.000 0.246 161 V C 2.260 178.290 176.094 -0.106 0.000 1.049 161 V CA 2.187 64.442 62.300 -0.075 0.000 1.024 161 V CB -0.772 31.062 31.823 0.019 0.000 0.648 161 V HN 0.529 nan 8.190 nan 0.000 0.447 162 D N -0.294 120.085 120.400 -0.034 0.000 2.221 162 D HA -0.137 4.492 4.640 -0.019 0.000 0.204 162 D C 1.947 178.212 176.300 -0.059 0.000 0.982 162 D CA 1.315 55.299 54.000 -0.027 0.000 0.857 162 D CB -0.146 40.669 40.800 0.024 0.000 0.934 162 D HN 0.383 nan 8.370 nan 0.000 0.475 163 V N 0.370 120.229 119.914 -0.092 0.000 3.406 163 V HA -0.013 4.095 4.120 -0.019 0.000 0.263 163 V C 2.088 178.025 176.094 -0.262 0.000 1.172 163 V CA 0.343 62.558 62.300 -0.141 0.000 1.140 163 V CB -0.163 31.589 31.823 -0.119 0.000 0.784 163 V HN 0.137 nan 8.190 nan 0.000 0.467 164 L N 1.041 122.056 121.223 -0.346 0.000 2.043 164 L HA -0.213 4.116 4.340 -0.019 0.000 0.212 164 L C 2.569 179.276 176.870 -0.271 0.000 1.075 164 L CA 2.423 57.010 54.840 -0.422 0.000 0.752 164 L CB -0.967 40.776 42.059 -0.527 0.000 0.891 164 L HN 0.586 nan 8.230 nan 0.000 0.432 165 D N -0.449 119.838 120.400 -0.189 0.000 2.190 165 D HA -0.198 4.431 4.640 -0.019 0.000 0.200 165 D C 1.732 177.963 176.300 -0.114 0.000 0.992 165 D CA 1.701 55.625 54.000 -0.127 0.000 0.854 165 D CB -0.017 40.728 40.800 -0.092 0.000 0.936 165 D HN 0.279 nan 8.370 nan 0.000 0.462 166 S N 0.097 115.722 115.700 -0.125 0.000 2.522 166 S HA 0.049 4.507 4.470 -0.019 0.000 0.227 166 S C 1.644 176.176 174.600 -0.115 0.000 0.986 166 S CA 0.390 58.528 58.200 -0.103 0.000 0.929 166 S CB -0.149 62.997 63.200 -0.090 0.000 0.769 166 S HN 0.610 nan 8.310 nan 0.000 0.529 167 I N -1.928 118.550 120.570 -0.153 0.000 3.241 167 I HA 0.446 4.604 4.170 -0.019 0.000 0.333 167 I C 0.978 177.015 176.117 -0.133 0.000 1.534 167 I CA -0.444 60.769 61.300 -0.144 0.000 0.979 167 I CB 0.313 38.205 38.000 -0.180 0.000 1.497 167 I HN -0.134 nan 8.210 nan 0.000 0.530 168 K N 1.795 122.126 120.400 -0.114 0.000 2.103 168 K HA -0.084 4.224 4.320 -0.019 0.000 0.207 168 K C 0.805 177.369 176.600 -0.059 0.000 1.048 168 K CA 1.921 58.152 56.287 -0.093 0.000 0.930 168 K CB 0.045 32.502 32.500 -0.071 0.000 0.716 168 K HN 0.700 nan 8.250 nan 0.000 0.444 169 T N -1.783 112.743 114.554 -0.047 0.000 2.940 169 T HA 0.228 4.566 4.350 -0.019 0.000 0.288 169 T C -0.577 174.110 174.700 -0.023 0.000 1.033 169 T CA -1.085 61.001 62.100 -0.023 0.000 1.033 169 T CB 1.854 70.713 68.868 -0.014 0.000 1.079 169 T HN 0.041 nan 8.240 nan 0.000 0.496 170 K N 0.413 120.810 120.400 -0.004 0.000 2.491 170 K HA 0.281 4.589 4.320 -0.019 0.000 0.279 170 K C 1.368 177.955 176.600 -0.022 0.000 1.026 170 K CA 1.408 57.690 56.287 -0.009 0.000 1.070 170 K CB -0.628 31.879 32.500 0.011 0.000 0.887 170 K HN 1.138 nan 8.250 nan 0.000 0.481 171 G N 3.326 112.106 108.800 -0.034 0.000 2.232 171 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.226 171 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.226 171 G C -0.223 174.653 174.900 -0.040 0.000 0.996 171 G CA -0.248 44.831 45.100 -0.035 0.000 0.626 171 G HN 0.549 nan 8.290 nan 0.000 0.509 172 K N 1.334 121.706 120.400 -0.046 0.000 2.219 172 K HA 0.615 4.923 4.320 -0.019 0.000 0.258 172 K C 0.486 177.046 176.600 -0.068 0.000 1.008 172 K CA 0.707 56.961 56.287 -0.055 0.000 0.928 172 K CB 1.356 33.819 32.500 -0.062 0.000 0.983 172 K HN 1.034 nan 8.250 nan 0.000 0.484 173 S N -1.304 114.355 115.700 -0.068 0.000 2.547 173 S HA 0.780 5.238 4.470 -0.019 0.000 0.270 173 S C -1.446 173.113 174.600 -0.068 0.000 1.150 173 S CA -1.052 57.102 58.200 -0.076 0.000 0.850 173 S CB 1.961 65.123 63.200 -0.063 0.000 1.118 173 S HN 0.665 nan 8.310 nan 0.000 0.461 174 A N 1.324 124.099 122.820 -0.075 0.000 2.486 174 A HA 0.726 5.034 4.320 -0.019 0.000 0.300 174 A C -1.240 176.347 177.584 0.005 0.000 1.048 174 A CA -0.799 51.213 52.037 -0.040 0.000 0.696 174 A CB 0.882 19.848 19.000 -0.055 0.000 1.278 174 A HN 0.777 nan 8.150 nan 0.000 0.405 175 D N 0.409 120.826 120.400 0.029 0.000 2.472 175 D HA 0.302 4.930 4.640 -0.019 0.000 0.237 175 D C -0.972 175.422 176.300 0.157 0.000 1.141 175 D CA 1.390 55.421 54.000 0.052 0.000 0.875 175 D CB 0.380 41.194 40.800 0.023 0.000 1.192 175 D HN 0.346 nan 8.370 nan 0.000 0.450 176 F N 1.497 121.390 119.950 -0.096 0.000 3.065 176 F HA 0.099 4.623 4.527 -0.006 0.000 0.383 176 F C -0.169 175.570 175.800 -0.102 0.000 1.259 176 F CA -0.500 57.437 58.000 -0.105 0.000 1.217 176 F CB 0.394 39.299 39.000 -0.159 0.000 2.042 176 F HN 0.177 nan 8.300 nan 0.000 0.641 177 T N -1.046 113.395 114.554 -0.189 0.000 2.881 177 T HA 0.338 4.676 4.350 -0.019 0.000 0.278 177 T C 0.457 175.029 174.700 -0.213 0.000 0.982 177 T CA -0.242 61.758 62.100 -0.166 0.000 0.989 177 T CB 1.101 69.919 68.868 -0.084 0.000 1.058 177 T HN 0.464 nan 8.240 nan 0.000 0.529 178 N N -1.034 117.593 118.700 -0.122 0.000 2.710 178 N HA -0.189 4.539 4.740 -0.019 0.000 0.249 178 N C -1.014 174.447 175.510 -0.081 0.000 1.059 178 N CA 0.614 53.614 53.050 -0.083 0.000 0.720 178 N CB -1.700 36.743 38.487 -0.074 0.000 0.983 178 N HN 0.634 nan 8.380 nan 0.000 0.544 179 F N 1.106 120.915 119.950 -0.236 0.000 2.408 179 F HA 0.401 4.921 4.527 -0.011 0.000 0.344 179 F C 0.022 175.881 175.800 0.098 0.000 1.112 179 F CA -1.126 56.788 58.000 -0.143 0.000 1.096 179 F CB 0.970 39.803 39.000 -0.278 0.000 1.129 179 F HN -0.049 nan 8.300 nan 0.000 0.486 180 D N 8.389 128.331 120.400 -0.762 0.000 2.392 180 D HA 0.317 4.945 4.640 -0.019 0.000 0.228 180 D C -1.834 174.126 176.300 -0.566 0.000 1.074 180 D CA -2.584 51.173 54.000 -0.405 0.000 0.838 180 D CB 1.966 42.623 40.800 -0.239 0.000 1.067 180 D HN 0.262 nan 8.370 nan 0.000 0.511 181 P HA -0.095 nan 4.420 nan 0.000 0.220 181 P C 1.064 178.354 177.300 -0.017 0.000 1.148 181 P CA 0.615 63.694 63.100 -0.035 0.000 0.803 181 P CB 0.353 31.946 31.700 -0.177 0.000 0.782 182 R N -0.374 120.142 120.500 0.027 0.000 2.249 182 R HA -0.025 4.303 4.340 -0.019 0.000 0.230 182 R C 2.367 178.668 176.300 0.002 0.000 1.121 182 R CA 1.219 57.357 56.100 0.063 0.000 0.997 182 R CB -0.984 29.346 30.300 0.051 0.000 0.867 182 R HN 0.256 nan 8.270 nan 0.000 0.465 183 G N 0.163 108.930 108.800 -0.055 0.000 2.744 183 G HA2 -0.059 3.889 3.960 -0.019 0.000 0.211 183 G HA3 -0.059 3.889 3.960 -0.019 0.000 0.211 183 G C 1.158 176.084 174.900 0.044 0.000 1.143 183 G CA -0.005 45.084 45.100 -0.018 0.000 0.788 183 G HN 0.172 nan 8.290 nan 0.000 0.534 184 L N 0.003 121.253 121.223 0.046 0.000 2.607 184 L HA 0.386 4.714 4.340 -0.019 0.000 0.228 184 L C 0.487 177.376 176.870 0.031 0.000 1.123 184 L CA -0.133 54.742 54.840 0.059 0.000 0.890 184 L CB -0.100 41.966 42.059 0.012 0.000 1.103 184 L HN 0.045 nan 8.230 nan 0.000 0.468 185 L N 2.357 123.595 121.223 0.025 0.000 2.326 185 L HA 0.332 4.660 4.340 -0.019 0.000 0.278 185 L C -1.746 175.127 176.870 0.005 0.000 1.092 185 L CA -1.790 53.057 54.840 0.012 0.000 0.810 185 L CB 0.549 42.612 42.059 0.008 0.000 1.153 185 L HN -0.127 nan 8.230 nan 0.000 0.439 186 P HA 0.026 nan 4.420 nan 0.000 0.275 186 P C 0.211 177.498 177.300 -0.022 0.000 1.266 186 P CA -0.393 62.702 63.100 -0.009 0.000 0.793 186 P CB 0.922 32.612 31.700 -0.017 0.000 1.074 187 E N -0.203 119.982 120.200 -0.025 0.000 2.072 187 E HA -0.065 4.273 4.350 -0.019 0.000 0.190 187 E C 0.477 177.050 176.600 -0.046 0.000 0.982 187 E CA 0.507 56.888 56.400 -0.031 0.000 0.803 187 E CB -0.009 29.675 29.700 -0.028 0.000 0.755 187 E HN 0.361 nan 8.360 nan 0.000 0.453 188 S N -0.345 115.318 115.700 -0.062 0.000 2.541 188 S HA 0.289 4.748 4.470 -0.019 0.000 0.283 188 S C 0.362 174.912 174.600 -0.083 0.000 1.196 188 S CA -0.709 57.440 58.200 -0.084 0.000 1.062 188 S CB 1.110 64.234 63.200 -0.126 0.000 1.009 188 S HN 0.332 nan 8.310 nan 0.000 0.502 189 L N 2.758 123.941 121.223 -0.067 0.000 2.741 189 L HA 0.289 4.618 4.340 -0.019 0.000 0.237 189 L C -0.220 176.668 176.870 0.030 0.000 1.178 189 L CA -0.180 54.642 54.840 -0.030 0.000 0.973 189 L CB -0.015 42.025 42.059 -0.032 0.000 1.255 189 L HN 0.561 nan 8.230 nan 0.000 0.498 190 D N 1.143 121.480 120.400 -0.106 0.000 2.455 190 D HA 0.194 4.822 4.640 -0.019 0.000 0.241 190 D C -0.416 175.788 176.300 -0.160 0.000 1.138 190 D CA 0.712 54.581 54.000 -0.218 0.000 0.877 190 D CB 0.634 41.080 40.800 -0.591 0.000 1.187 190 D HN 0.132 nan 8.370 nan 0.000 0.451 191 Y N -0.928 119.295 120.300 -0.127 0.000 2.655 191 Y HA 0.644 5.183 4.550 -0.019 0.000 0.336 191 Y C -1.527 174.390 175.900 0.029 0.000 1.154 191 Y CA -1.429 56.617 58.100 -0.090 0.000 1.055 191 Y CB 1.099 39.550 38.460 -0.014 0.000 1.295 191 Y HN 0.210 nan 8.280 nan 0.000 0.465 192 W N 1.025 122.576 121.300 0.417 0.000 2.606 192 W HA 0.635 5.282 4.660 -0.021 0.000 0.332 192 W C -0.819 175.962 176.519 0.438 0.000 1.052 192 W CA -0.782 56.756 57.345 0.321 0.000 1.223 192 W CB 2.265 31.897 29.460 0.286 0.000 1.383 192 W HN 0.726 nan 8.180 nan 0.000 0.524 193 T N 2.836 117.749 114.554 0.597 0.000 2.956 193 T HA 0.648 4.986 4.350 -0.019 0.000 0.312 193 T C -1.733 173.235 174.700 0.447 0.000 1.151 193 T CA -0.227 62.149 62.100 0.460 0.000 1.024 193 T CB 1.328 70.428 68.868 0.386 0.000 1.140 193 T HN 0.332 nan 8.240 nan 0.000 0.473 194 Y N 1.790 122.236 120.300 0.244 0.000 2.641 194 Y HA 0.751 5.289 4.550 -0.020 0.000 0.333 194 Y C -3.316 172.726 175.900 0.237 0.000 1.174 194 Y CA -2.532 55.693 58.100 0.208 0.000 1.057 194 Y CB 0.596 39.168 38.460 0.188 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.515 nan 4.420 nan 0.000 0.287 195 P C -0.352 177.075 177.300 0.212 0.000 1.294 195 P CA 0.345 63.516 63.100 0.118 0.000 0.776 195 P CB 1.573 33.361 31.700 0.147 0.000 0.889 196 G N 1.514 110.426 108.800 0.186 0.000 3.058 196 G HA2 0.692 4.640 3.960 -0.019 0.000 0.282 196 G HA3 0.692 4.640 3.960 -0.019 0.000 0.282 196 G C -0.941 174.165 174.900 0.344 0.000 1.248 196 G CA -0.504 44.836 45.100 0.401 0.000 0.822 196 G HN 0.578 nan 8.290 nan 0.000 0.579 197 S N -1.643 114.350 115.700 0.489 0.000 2.811 197 S HA 0.727 5.185 4.470 -0.019 0.000 0.311 197 S C -0.442 174.423 174.600 0.442 0.000 1.152 197 S CA -0.775 57.634 58.200 0.349 0.000 0.864 197 S CB 0.993 64.353 63.200 0.266 0.000 1.226 197 S HN 0.567 nan 8.310 nan 0.000 0.541 198 L N 1.099 122.471 121.223 0.248 0.000 2.452 198 L HA 0.284 4.612 4.340 -0.019 0.000 0.267 198 L C 1.335 178.425 176.870 0.366 0.000 1.188 198 L CA -0.218 54.753 54.840 0.218 0.000 0.821 198 L CB 0.294 42.407 42.059 0.091 0.000 1.102 198 L HN 0.871 nan 8.230 nan 0.000 0.470 199 H N -0.721 118.518 119.070 0.282 0.000 2.562 199 H HA 0.036 4.579 4.556 -0.022 0.000 0.267 199 H C 0.433 175.850 175.328 0.147 0.000 0.959 199 H CA 0.215 56.408 56.048 0.242 0.000 1.204 199 H CB 0.546 30.478 29.762 0.284 0.000 1.430 199 H HN 0.667 nan 8.280 nan 0.000 0.545 200 T N -1.224 113.362 114.554 0.053 0.000 2.932 200 T HA 0.324 4.662 4.350 -0.019 0.000 0.289 200 T C -2.889 171.272 174.700 -0.897 0.000 1.039 200 T CA -2.622 59.122 62.100 -0.593 0.000 1.024 200 T CB 2.441 71.016 68.868 -0.488 0.000 1.090 200 T HN -0.218 nan 8.240 nan 0.000 0.496 201 P HA 0.119 nan 4.420 nan 0.000 0.265 201 P C -1.725 174.967 177.300 -1.014 0.000 1.187 201 P CA -1.021 61.013 63.100 -1.777 0.000 0.766 201 P CB -0.022 29.934 31.700 -2.906 0.000 0.820 202 P HA 0.071 nan 4.420 nan 0.000 0.256 202 P C 0.204 177.285 177.300 -0.364 0.000 1.335 202 P CA 0.159 62.879 63.100 -0.633 0.000 0.808 202 P CB -0.200 31.392 31.700 -0.180 0.000 1.305 203 L N -2.348 118.674 121.223 -0.335 0.000 3.905 203 L HA -0.218 4.111 4.340 -0.019 0.000 0.437 203 L C 0.306 177.168 176.870 -0.012 0.000 1.152 203 L CA 0.179 54.953 54.840 -0.110 0.000 0.935 203 L CB -2.182 39.824 42.059 -0.088 0.000 1.841 203 L HN 0.122 nan 8.230 nan 0.000 0.998 204 L N 0.540 121.747 121.223 -0.028 0.000 2.499 204 L HA 0.021 4.349 4.340 -0.019 0.000 0.273 204 L C 1.329 178.216 176.870 0.029 0.000 1.195 204 L CA 0.314 55.150 54.840 -0.007 0.000 0.882 204 L CB 0.106 42.137 42.059 -0.046 0.000 1.133 204 L HN 0.146 nan 8.230 nan 0.000 0.483 205 E N 2.701 122.925 120.200 0.040 0.000 2.467 205 E HA 0.027 4.365 4.350 -0.019 0.000 0.321 205 E C 0.358 176.977 176.600 0.031 0.000 1.388 205 E CA -0.180 56.259 56.400 0.065 0.000 1.508 205 E CB -0.055 29.688 29.700 0.071 0.000 1.250 205 E HN 0.766 nan 8.360 nan 0.000 0.500 206 C N -1.704 117.602 119.300 0.010 0.000 3.525 206 C HA 0.389 4.837 4.460 -0.019 0.000 0.289 206 C C 0.561 175.531 174.990 -0.033 0.000 1.496 206 C CA -0.667 58.336 59.018 -0.025 0.000 1.804 206 C CB -0.931 26.762 27.740 -0.078 0.000 2.708 206 C HN 0.105 nan 8.230 nan 0.000 0.642 207 V N 1.648 121.531 119.914 -0.052 0.000 2.630 207 V HA 0.542 4.650 4.120 -0.019 0.000 0.305 207 V C 0.049 176.016 176.094 -0.213 0.000 1.046 207 V CA 0.257 62.432 62.300 -0.208 0.000 0.934 207 V CB 1.847 33.410 31.823 -0.434 0.000 1.003 207 V HN 0.406 nan 8.190 nan 0.000 0.451 208 T N 3.394 117.758 114.554 -0.316 0.000 2.821 208 T HA 0.340 4.679 4.350 -0.019 0.000 0.307 208 T C -0.775 173.676 174.700 -0.415 0.000 1.034 208 T CA -0.092 61.849 62.100 -0.266 0.000 0.953 208 T CB 0.134 68.865 68.868 -0.227 0.000 0.968 208 T HN 0.561 nan 8.240 nan 0.000 0.462 209 W N 3.792 124.870 121.300 -0.370 0.000 2.322 209 W HA 0.573 5.218 4.660 -0.024 0.000 0.307 209 W C -0.089 176.302 176.519 -0.213 0.000 1.220 209 W CA -0.813 56.311 57.345 -0.369 0.000 1.210 209 W CB 0.502 29.597 29.460 -0.607 0.000 1.223 209 W HN 0.465 nan 8.180 nan 0.000 0.511 210 I N 4.932 125.542 120.570 0.066 0.000 2.437 210 I HA 0.223 4.381 4.170 -0.019 0.000 0.279 210 I C -0.742 175.446 176.117 0.117 0.000 1.028 210 I CA -0.845 60.474 61.300 0.032 0.000 1.142 210 I CB 0.738 38.585 38.000 -0.255 0.000 1.266 210 I HN -0.064 nan 8.210 nan 0.000 0.461 211 V N 6.672 126.730 119.914 0.240 0.000 2.370 211 V HA 0.385 4.494 4.120 -0.019 0.000 0.283 211 V C 0.393 176.644 176.094 0.263 0.000 1.023 211 V CA -0.655 61.753 62.300 0.180 0.000 0.857 211 V CB 1.501 33.416 31.823 0.154 0.000 0.985 211 V HN 0.501 nan 8.190 nan 0.000 0.443 212 L N 4.061 125.325 121.223 0.069 0.000 2.426 212 L HA 0.264 4.592 4.340 -0.019 0.000 0.271 212 L C 1.666 178.567 176.870 0.052 0.000 1.169 212 L CA -0.034 54.819 54.840 0.023 0.000 0.836 212 L CB 0.620 42.660 42.059 -0.030 0.000 1.112 212 L HN 0.734 nan 8.230 nan 0.000 0.465 213 K N 2.238 122.508 120.400 -0.217 0.000 2.025 213 K HA -0.094 4.214 4.320 -0.019 0.000 0.207 213 K C 0.733 177.315 176.600 -0.030 0.000 1.049 213 K CA 0.920 56.981 56.287 -0.376 0.000 0.933 213 K CB 0.176 32.149 32.500 -0.878 0.000 0.714 213 K HN 0.617 nan 8.250 nan 0.000 0.438 214 E N 2.467 122.609 120.200 -0.098 0.000 2.217 214 E HA 0.112 4.451 4.350 -0.019 0.000 0.279 214 E C -2.348 174.266 176.600 0.022 0.000 1.068 214 E CA -2.483 53.900 56.400 -0.028 0.000 0.882 214 E CB 0.888 30.542 29.700 -0.076 0.000 1.039 214 E HN 0.157 nan 8.360 nan 0.000 0.418 215 P HA 0.178 nan 4.420 nan 0.000 0.278 215 P C -0.293 177.032 177.300 0.040 0.000 1.258 215 P CA -0.325 62.789 63.100 0.022 0.000 0.811 215 P CB 0.702 32.354 31.700 -0.081 0.000 1.063 216 I N -1.864 118.740 120.570 0.056 0.000 2.525 216 I HA 0.616 4.774 4.170 -0.019 0.000 0.301 216 I C -0.030 176.134 176.117 0.079 0.000 0.992 216 I CA -0.844 60.495 61.300 0.064 0.000 1.162 216 I CB 1.993 40.036 38.000 0.072 0.000 1.332 216 I HN 0.271 nan 8.210 nan 0.000 0.458 217 S N 5.684 121.423 115.700 0.066 0.000 2.525 217 S HA 0.785 5.243 4.470 -0.019 0.000 0.290 217 S C -0.374 174.253 174.600 0.045 0.000 1.152 217 S CA -0.371 57.865 58.200 0.060 0.000 1.072 217 S CB 1.609 64.840 63.200 0.051 0.000 1.027 217 S HN 1.072 nan 8.310 nan 0.000 0.500 218 V N 1.031 120.960 119.914 0.025 0.000 3.040 218 V HA 0.910 5.018 4.120 -0.019 0.000 0.312 218 V C -0.022 176.053 176.094 -0.032 0.000 1.115 218 V CA -0.561 61.729 62.300 -0.016 0.000 0.998 218 V CB 1.312 33.094 31.823 -0.068 0.000 1.042 218 V HN 1.177 nan 8.190 nan 0.000 0.433 219 S N 1.350 117.020 115.700 -0.049 0.000 2.672 219 S HA 0.388 4.847 4.470 -0.019 0.000 0.276 219 S C 1.278 175.832 174.600 -0.078 0.000 1.207 219 S CA 0.339 58.512 58.200 -0.045 0.000 1.002 219 S CB 1.301 64.482 63.200 -0.032 0.000 0.998 219 S HN 1.317 nan 8.310 nan 0.000 0.542 220 S N 0.965 116.631 115.700 -0.056 0.000 2.370 220 S HA -0.152 4.306 4.470 -0.019 0.000 0.226 220 S C 1.853 176.405 174.600 -0.080 0.000 1.033 220 S CA 1.710 59.874 58.200 -0.061 0.000 1.011 220 S CB -0.779 62.401 63.200 -0.033 0.000 0.852 220 S HN 0.825 nan 8.310 nan 0.000 0.457 221 E N 1.175 121.335 120.200 -0.067 0.000 2.208 221 E HA -0.131 4.207 4.350 -0.019 0.000 0.193 221 E C 2.012 178.552 176.600 -0.100 0.000 0.988 221 E CA 0.776 57.135 56.400 -0.067 0.000 0.828 221 E CB -0.771 28.904 29.700 -0.043 0.000 0.763 221 E HN 0.664 nan 8.360 nan 0.000 0.478 222 Q N 0.774 120.495 119.800 -0.132 0.000 1.993 222 Q HA -0.082 4.246 4.340 -0.019 0.000 0.202 222 Q C 2.447 178.214 176.000 -0.389 0.000 0.984 222 Q CA 1.675 57.361 55.803 -0.195 0.000 0.837 222 Q CB -0.364 28.267 28.738 -0.178 0.000 0.902 222 Q HN 0.215 nan 8.270 nan 0.000 0.423 223 V N 1.170 120.795 119.914 -0.481 0.000 2.332 223 V HA -0.255 3.853 4.120 -0.019 0.000 0.248 223 V C 2.121 177.993 176.094 -0.370 0.000 1.055 223 V CA 1.476 63.378 62.300 -0.663 0.000 1.038 223 V CB -0.413 31.169 31.823 -0.401 0.000 0.651 223 V HN 0.378 nan 8.190 nan 0.000 0.450 224 L N -0.302 120.803 121.223 -0.196 0.000 2.043 224 L HA -0.250 4.078 4.340 -0.019 0.000 0.212 224 L C 2.725 179.549 176.870 -0.077 0.000 1.075 224 L CA 2.190 56.974 54.840 -0.095 0.000 0.752 224 L CB -0.510 41.512 42.059 -0.062 0.000 0.891 224 L HN 0.333 nan 8.230 nan 0.000 0.432 225 K N -0.982 119.370 120.400 -0.081 0.000 2.280 225 K HA -0.150 4.158 4.320 -0.019 0.000 0.202 225 K C 1.933 178.505 176.600 -0.046 0.000 1.047 225 K CA 0.979 57.232 56.287 -0.056 0.000 0.942 225 K CB -0.079 32.388 32.500 -0.054 0.000 0.739 225 K HN 0.179 nan 8.250 nan 0.000 0.457 226 F N 1.293 120.988 119.950 -0.425 0.000 2.163 226 F HA -0.031 4.492 4.527 -0.006 0.000 0.297 226 F C 2.028 177.569 175.800 -0.431 0.000 1.094 226 F CA 0.908 58.478 58.000 -0.716 0.000 1.290 226 F CB -0.530 37.674 39.000 -1.327 0.000 1.017 226 F HN -0.098 nan 8.300 nan 0.000 0.483 227 R N 0.279 120.770 120.500 -0.015 0.000 2.357 227 R HA -0.072 4.257 4.340 -0.019 0.000 0.202 227 R C 1.482 177.839 176.300 0.094 0.000 1.047 227 R CA 0.554 56.749 56.100 0.159 0.000 1.034 227 R CB -0.222 30.160 30.300 0.136 0.000 0.875 227 R HN 0.273 nan 8.270 nan 0.000 0.473 228 K N 0.172 120.584 120.400 0.019 0.000 2.374 228 K HA 0.167 4.475 4.320 -0.019 0.000 0.196 228 K C 0.435 177.016 176.600 -0.032 0.000 1.023 228 K CA 0.033 56.314 56.287 -0.012 0.000 1.103 228 K CB 0.444 32.919 32.500 -0.040 0.000 0.848 228 K HN 0.100 nan 8.250 nan 0.000 0.528 229 L N 1.103 122.312 121.223 -0.023 0.000 2.466 229 L HA 0.124 4.452 4.340 -0.019 0.000 0.257 229 L C -0.032 176.807 176.870 -0.052 0.000 1.189 229 L CA -0.175 54.640 54.840 -0.042 0.000 0.813 229 L CB 0.626 42.690 42.059 0.008 0.000 1.118 229 L HN 0.114 nan 8.230 nan 0.000 0.471 230 N N -0.093 118.573 118.700 -0.057 0.000 2.314 230 N HA 0.243 4.971 4.740 -0.019 0.000 0.294 230 N C -0.026 175.479 175.510 -0.007 0.000 1.029 230 N CA -0.630 52.401 53.050 -0.033 0.000 0.845 230 N CB 1.743 40.236 38.487 0.010 0.000 1.321 230 N HN 0.354 nan 8.380 nan 0.000 0.481 231 F N 0.934 120.919 119.950 0.058 0.000 2.113 231 F HA -0.106 4.388 4.527 -0.054 0.000 0.297 231 F C 1.811 177.617 175.800 0.009 0.000 1.103 231 F CA 0.569 58.593 58.000 0.040 0.000 1.248 231 F CB -0.306 38.725 39.000 0.051 0.000 0.999 231 F HN 0.519 nan 8.300 nan 0.000 0.475 232 N N 1.030 119.852 118.700 0.203 0.000 2.340 232 N HA 0.071 4.799 4.740 -0.019 0.000 0.236 232 N C 0.404 175.947 175.510 0.055 0.000 1.296 232 N CA 0.495 53.606 53.050 0.101 0.000 0.896 232 N CB 0.458 38.993 38.487 0.081 0.000 1.127 232 N HN 0.139 nan 8.380 nan 0.000 0.442 233 G N -0.719 108.100 108.800 0.031 0.000 2.476 233 G HA2 0.113 4.062 3.960 -0.019 0.000 0.286 233 G HA3 0.113 4.062 3.960 -0.019 0.000 0.286 233 G C -0.431 174.474 174.900 0.009 0.000 1.177 233 G CA -0.605 44.502 45.100 0.011 0.000 0.870 233 G HN 0.764 nan 8.290 nan 0.000 0.528 234 E N -0.148 120.051 120.200 -0.000 0.000 2.493 234 E HA 0.323 4.662 4.350 -0.019 0.000 0.255 234 E C 1.252 177.851 176.600 -0.001 0.000 0.999 234 E CA 0.939 57.337 56.400 -0.003 0.000 0.934 234 E CB -0.184 29.509 29.700 -0.010 0.000 0.940 234 E HN 1.041 nan 8.360 nan 0.000 0.473 235 G N 3.685 112.486 108.800 0.001 0.000 2.159 235 G HA2 -0.240 3.708 3.960 -0.019 0.000 0.227 235 G HA3 -0.240 3.708 3.960 -0.019 0.000 0.227 235 G C -0.134 174.769 174.900 0.005 0.000 0.986 235 G CA 0.234 45.335 45.100 0.002 0.000 0.651 235 G HN 0.585 nan 8.290 nan 0.000 0.523 236 E N 0.777 120.983 120.200 0.010 0.000 2.264 236 E HA 0.551 4.889 4.350 -0.019 0.000 0.260 236 E C -2.380 174.233 176.600 0.021 0.000 0.961 236 E CA -2.144 54.265 56.400 0.014 0.000 0.834 236 E CB 1.426 31.136 29.700 0.016 0.000 1.230 236 E HN 0.133 nan 8.360 nan 0.000 0.412 237 P HA -0.062 nan 4.420 nan 0.000 0.265 237 P C -0.810 176.516 177.300 0.045 0.000 1.193 237 P CA 0.365 63.483 63.100 0.030 0.000 0.765 237 P CB 0.522 32.239 31.700 0.029 0.000 0.823 238 E N 2.034 122.262 120.200 0.046 0.000 2.259 238 E HA 0.071 4.409 4.350 -0.019 0.000 0.281 238 E C -0.496 176.154 176.600 0.084 0.000 1.037 238 E CA -0.294 56.141 56.400 0.058 0.000 0.854 238 E CB 0.448 30.174 29.700 0.043 0.000 1.051 238 E HN 0.392 nan 8.360 nan 0.000 0.409 239 E N 5.813 126.086 120.200 0.122 0.000 2.149 239 E HA 0.187 4.526 4.350 -0.019 0.000 0.255 239 E C -0.604 176.106 176.600 0.183 0.000 0.888 239 E CA -0.567 55.949 56.400 0.194 0.000 0.742 239 E CB 0.710 30.578 29.700 0.280 0.000 1.164 239 E HN 0.582 nan 8.360 nan 0.000 0.422 240 L N 4.183 125.482 121.223 0.127 0.000 2.514 240 L HA 0.054 4.383 4.340 -0.019 0.000 0.280 240 L C 0.798 177.592 176.870 -0.127 0.000 1.223 240 L CA 0.575 55.440 54.840 0.041 0.000 0.864 240 L CB 0.380 42.486 42.059 0.078 0.000 1.118 240 L HN 0.601 nan 8.230 nan 0.000 0.494 241 M N 6.090 125.488 119.600 -0.337 0.000 2.319 241 M HA 0.380 4.848 4.480 -0.019 0.000 0.343 241 M C -0.743 175.423 176.300 -0.223 0.000 1.364 241 M CA -0.356 54.367 55.300 -0.961 0.000 1.292 241 M CB 0.100 32.286 32.600 -0.689 0.000 1.432 241 M HN 0.461 nan 8.290 nan 0.000 0.448 242 V N 1.202 121.002 119.914 -0.190 0.000 3.159 242 V HA 0.555 4.663 4.120 -0.019 0.000 0.308 242 V C -0.459 175.661 176.094 0.043 0.000 1.190 242 V CA -0.911 61.432 62.300 0.071 0.000 1.037 242 V CB 1.919 33.881 31.823 0.232 0.000 1.060 242 V HN 0.764 nan 8.190 nan 0.000 0.437 243 D N 2.331 122.781 120.400 0.082 0.000 2.686 243 D HA -0.161 4.467 4.640 -0.019 0.000 0.235 243 D C 0.312 176.414 176.300 -0.330 0.000 1.160 243 D CA 1.420 55.460 54.000 0.067 0.000 0.645 243 D CB -0.924 39.927 40.800 0.085 0.000 1.039 243 D HN 1.058 nan 8.370 nan 0.000 0.423 244 N N 0.219 118.682 118.700 -0.396 0.000 2.758 244 N HA 0.042 4.770 4.740 -0.019 0.000 0.293 244 N C -0.035 175.209 175.510 -0.443 0.000 1.273 244 N CA -0.618 51.823 53.050 -1.015 0.000 1.022 244 N CB -0.390 37.646 38.487 -0.752 0.000 1.334 244 N HN 0.463 nan 8.380 nan 0.000 0.519 245 W N -0.463 120.778 121.300 -0.098 0.000 2.781 245 W HA 0.568 5.216 4.660 -0.020 0.000 0.345 245 W C -0.622 176.050 176.519 0.255 0.000 1.085 245 W CA -1.131 56.314 57.345 0.165 0.000 1.198 245 W CB 0.763 30.291 29.460 0.113 0.000 1.423 245 W HN -0.136 nan 8.180 nan 0.000 0.532 246 R N 2.599 123.349 120.500 0.416 0.000 2.346 246 R HA 0.426 4.754 4.340 -0.019 0.000 0.311 246 R C -2.349 174.067 176.300 0.192 0.000 0.983 246 R CA -1.612 54.580 56.100 0.152 0.000 0.880 246 R CB 1.320 31.647 30.300 0.045 0.000 1.100 246 R HN 0.068 nan 8.270 nan 0.000 0.453 247 P HA -0.023 nan 4.420 nan 0.000 0.266 247 P C -0.969 176.321 177.300 -0.017 0.000 1.195 247 P CA 0.057 63.232 63.100 0.125 0.000 0.768 247 P CB 0.743 32.437 31.700 -0.009 0.000 0.838 248 A N 3.356 126.161 122.820 -0.025 0.000 2.561 248 A HA 0.090 4.398 4.320 -0.019 0.000 0.234 248 A C 0.328 177.845 177.584 -0.111 0.000 1.055 248 A CA 0.280 52.248 52.037 -0.114 0.000 0.756 248 A CB -0.258 18.678 19.000 -0.106 0.000 0.986 248 A HN 0.451 nan 8.150 nan 0.000 0.505 249 Q N 0.711 120.431 119.800 -0.134 0.000 2.241 249 Q HA 0.493 4.821 4.340 -0.019 0.000 0.262 249 Q C -2.559 173.389 176.000 -0.086 0.000 1.014 249 Q CA -2.020 53.723 55.803 -0.099 0.000 0.885 249 Q CB 0.491 29.181 28.738 -0.080 0.000 1.311 249 Q HN 0.497 nan 8.270 nan 0.000 0.461 250 P HA 0.035 nan 4.420 nan 0.000 0.271 250 P C 0.464 177.736 177.300 -0.047 0.000 1.220 250 P CA -0.209 62.858 63.100 -0.054 0.000 0.768 250 P CB 0.526 32.202 31.700 -0.040 0.000 0.848 251 L N 3.657 124.843 121.223 -0.062 0.000 2.093 251 L HA -0.052 4.276 4.340 -0.019 0.000 0.208 251 L C 0.491 177.353 176.870 -0.014 0.000 1.085 251 L CA 1.337 56.142 54.840 -0.059 0.000 0.755 251 L CB -0.936 41.066 42.059 -0.095 0.000 0.904 251 L HN 0.405 nan 8.230 nan 0.000 0.435 252 K N 1.478 121.871 120.400 -0.013 0.000 3.653 252 K HA -0.323 3.986 4.320 -0.019 0.000 0.275 252 K C 0.664 177.272 176.600 0.013 0.000 0.962 252 K CA 0.681 56.969 56.287 0.002 0.000 0.773 252 K CB -2.151 30.356 32.500 0.012 0.000 1.463 252 K HN 0.893 nan 8.250 nan 0.000 0.450 253 N N -2.388 116.317 118.700 0.009 0.000 2.509 253 N HA -0.270 4.458 4.740 -0.019 0.000 0.201 253 N C -0.254 175.274 175.510 0.029 0.000 1.341 253 N CA 0.963 54.024 53.050 0.019 0.000 2.622 253 N CB -0.857 37.645 38.487 0.025 0.000 0.861 253 N HN 0.403 nan 8.380 nan 0.000 0.466 254 R N 2.146 122.671 120.500 0.043 0.000 2.678 254 R HA 0.042 4.370 4.340 -0.019 0.000 0.264 254 R C 0.098 176.429 176.300 0.051 0.000 0.995 254 R CA 0.851 56.993 56.100 0.070 0.000 1.098 254 R CB 0.253 30.620 30.300 0.111 0.000 0.949 254 R HN 0.420 nan 8.270 nan 0.000 0.422 255 Q N 1.967 121.812 119.800 0.074 0.000 2.342 255 Q HA 0.385 4.713 4.340 -0.019 0.000 0.267 255 Q C -1.063 174.996 176.000 0.098 0.000 1.038 255 Q CA -0.735 55.104 55.803 0.059 0.000 0.832 255 Q CB 1.502 30.273 28.738 0.055 0.000 1.323 255 Q HN 0.496 nan 8.270 nan 0.000 0.448 256 I N 3.559 124.170 120.570 0.069 0.000 2.321 256 I HA 0.297 4.455 4.170 -0.019 0.000 0.291 256 I C -0.436 175.761 176.117 0.133 0.000 0.998 256 I CA -0.389 60.981 61.300 0.118 0.000 1.227 256 I CB 1.256 39.263 38.000 0.011 0.000 1.368 256 I HN 0.383 nan 8.210 nan 0.000 0.466 257 K N 5.109 125.620 120.400 0.185 0.000 2.118 257 K HA 0.838 5.146 4.320 -0.019 0.000 0.254 257 K C -0.659 176.030 176.600 0.149 0.000 0.961 257 K CA -0.687 55.668 56.287 0.114 0.000 0.876 257 K CB 1.988 34.525 32.500 0.062 0.000 1.077 257 K HN 0.626 nan 8.250 nan 0.000 0.440 258 A N 0.489 123.298 122.820 -0.020 0.000 2.374 258 A HA 0.341 4.650 4.320 -0.019 0.000 0.317 258 A C 0.374 177.754 177.584 -0.339 0.000 1.094 258 A CA -0.743 51.174 52.037 -0.201 0.000 0.765 258 A CB 1.226 19.982 19.000 -0.406 0.000 1.268 258 A HN 0.748 nan 8.150 nan 0.000 0.438 259 S N 0.352 115.793 115.700 -0.432 0.000 2.593 259 S HA 0.362 4.820 4.470 -0.019 0.000 0.217 259 S C 0.196 174.863 174.600 0.112 0.000 0.966 259 S CA 0.286 58.261 58.200 -0.375 0.000 0.914 259 S CB -0.862 61.853 63.200 -0.808 0.000 0.776 259 S HN 1.180 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.977 119.950 0.044 0.000 2.286 260 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 260 F CA 0.000 58.043 58.000 0.072 0.000 1.383 260 F CB 0.000 38.926 39.000 -0.124 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574