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 2de6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MANVDEAILK RVKGWAPYVD AKLGFRNHWY PVMFSKEINE GEPKTLKLLG DATA SEQUENCE ENLLVNRIDG KLYCLKDRCL HRGVQLSVKV ECKTKSTITC WYHAWTYRWE DATA SEQUENCE DGVLCDILTN PTSAQIGRQK LKTYPVQEAK GCVFIYLGDG DPPPLARDTP DATA SEQUENCE PNFLDDDMEI LGKNQIIKSN WRLAVENGFD PSHIYIHKDS ILVKDNDLAL DATA SEQUENCE PLGFAPGGDR KQQTRVVDDD VVGRKGVYDL IGEHGVPVFE GTIGGEVVRE DATA SEQUENCE GAYGEKIVAN DISIWLPGVL KVNPFPNPDM MQFEWYVPID ENTHYYFQTL DATA SEQUENCE GKPCANDEER KKYEQEFESK WKPMALEGFN NDDIWAREAM VDFYADDKGW DATA SEQUENCE VNEILFESDE AIVAWRKLAS EHNQGIQTQA HVSGLEHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 A N 1.027 123.862 122.820 0.025 0.000 2.869 2 A HA -0.202 4.163 4.320 0.076 0.000 0.280 2 A C 0.535 178.133 177.584 0.022 0.000 1.458 2 A CA 1.489 53.538 52.037 0.019 0.000 0.776 2 A CB -2.027 16.985 19.000 0.020 0.000 1.028 2 A HN 0.879 nan 8.150 nan 0.000 0.547 3 N N -1.243 117.469 118.700 0.019 0.000 2.415 3 N HA 0.217 5.002 4.740 0.076 0.000 0.174 3 N C 0.356 175.873 175.510 0.012 0.000 1.048 3 N CA 1.350 54.411 53.050 0.018 0.000 0.895 3 N CB 0.414 38.910 38.487 0.014 0.000 1.036 3 N HN 0.513 nan 8.380 nan 0.000 0.449 4 V N 1.262 121.178 119.914 0.003 0.000 2.769 4 V HA 0.147 4.313 4.120 0.076 0.000 0.312 4 V C -0.191 175.906 176.094 0.005 0.000 1.061 4 V CA -1.271 61.032 62.300 0.005 0.000 0.931 4 V CB 2.530 34.345 31.823 -0.014 0.000 1.010 4 V HN 0.027 nan 8.190 nan 0.000 0.433 5 D N 2.520 122.927 120.400 0.012 0.000 2.586 5 D HA -0.076 4.610 4.640 0.076 0.000 0.234 5 D C 1.211 177.511 176.300 -0.000 0.000 1.132 5 D CA 0.435 54.439 54.000 0.007 0.000 0.860 5 D CB 1.076 41.882 40.800 0.010 0.000 1.159 5 D HN 0.560 nan 8.370 nan 0.000 0.490 6 E N 3.258 123.455 120.200 -0.004 0.000 2.160 6 E HA -0.208 4.187 4.350 0.076 0.000 0.195 6 E C 1.759 178.351 176.600 -0.013 0.000 0.991 6 E CA 1.241 57.635 56.400 -0.010 0.000 0.810 6 E CB -0.258 29.436 29.700 -0.010 0.000 0.742 6 E HN 0.655 nan 8.360 nan 0.000 0.466 7 A N 1.051 123.865 122.820 -0.010 0.000 1.940 7 A HA -0.171 4.194 4.320 0.076 0.000 0.219 7 A C 2.308 179.884 177.584 -0.012 0.000 1.176 7 A CA 1.204 53.234 52.037 -0.011 0.000 0.631 7 A CB -0.574 18.422 19.000 -0.008 0.000 0.814 7 A HN 0.192 nan 8.150 nan 0.000 0.446 8 I N -0.502 120.066 120.570 -0.003 0.000 2.286 8 I HA -0.209 4.007 4.170 0.076 0.000 0.245 8 I C 2.283 178.392 176.117 -0.014 0.000 1.104 8 I CA 0.927 62.230 61.300 0.007 0.000 1.397 8 I CB -0.317 37.704 38.000 0.035 0.000 1.072 8 I HN 0.281 nan 8.210 nan 0.000 0.417 9 L N 0.487 121.695 121.223 -0.026 0.000 2.083 9 L HA -0.189 4.196 4.340 0.076 0.000 0.209 9 L C 2.490 179.321 176.870 -0.065 0.000 1.083 9 L CA 1.023 55.834 54.840 -0.048 0.000 0.752 9 L CB -0.631 41.404 42.059 -0.039 0.000 0.899 9 L HN 0.189 nan 8.230 nan 0.000 0.433 10 K N 0.337 120.706 120.400 -0.051 0.000 2.211 10 K HA -0.106 4.259 4.320 0.076 0.000 0.203 10 K C 2.117 178.672 176.600 -0.075 0.000 1.050 10 K CA 1.091 57.343 56.287 -0.057 0.000 0.945 10 K CB -0.247 32.229 32.500 -0.040 0.000 0.732 10 K HN 0.355 nan 8.250 nan 0.000 0.451 11 R N 0.737 121.195 120.500 -0.071 0.000 2.093 11 R HA -0.019 4.366 4.340 0.076 0.000 0.224 11 R C 1.031 177.241 176.300 -0.150 0.000 1.101 11 R CA 0.781 56.832 56.100 -0.081 0.000 0.979 11 R CB 0.045 30.320 30.300 -0.041 0.000 0.877 11 R HN 0.021 nan 8.270 nan 0.000 0.441 12 V N -0.108 119.689 119.914 -0.195 0.000 2.112 12 V HA 0.209 4.375 4.120 0.076 0.000 0.271 12 V C 0.624 176.440 176.094 -0.463 0.000 1.465 12 V CA -0.314 61.737 62.300 -0.416 0.000 1.419 12 V CB 0.509 32.098 31.823 -0.389 0.000 1.409 12 V HN 0.089 nan 8.190 nan 0.000 0.495 13 K N 2.392 122.578 120.400 -0.357 0.000 2.211 13 K HA -0.045 4.320 4.320 0.076 0.000 0.204 13 K C 2.058 178.490 176.600 -0.281 0.000 1.047 13 K CA 1.466 57.598 56.287 -0.257 0.000 0.935 13 K CB -0.095 32.298 32.500 -0.178 0.000 0.728 13 K HN 0.749 nan 8.250 nan 0.000 0.452 14 G N 0.586 109.093 108.800 -0.488 0.000 2.572 14 G HA2 -0.125 3.881 3.960 0.076 0.000 0.216 14 G HA3 -0.125 3.881 3.960 0.076 0.000 0.216 14 G C 0.339 175.241 174.900 0.004 0.000 1.133 14 G CA 0.275 45.202 45.100 -0.289 0.000 0.791 14 G HN 0.534 nan 8.290 nan 0.000 0.538 15 W N -2.436 118.846 121.300 -0.030 0.000 0.713 15 W HA 0.725 5.430 4.660 0.075 0.000 0.303 15 W C 0.820 177.330 176.519 -0.016 0.000 0.842 15 W CA -0.882 56.437 57.345 -0.043 0.000 1.488 15 W CB -0.301 29.109 29.460 -0.083 0.000 1.267 15 W HN 0.036 nan 8.180 nan 0.000 0.498 16 A N 1.122 123.941 122.820 -0.001 0.000 1.908 16 A HA -0.044 4.321 4.320 0.076 0.000 0.218 16 A C -0.230 177.378 177.584 0.039 0.000 1.181 16 A CA 2.082 54.108 52.037 -0.020 0.000 0.627 16 A CB -1.487 17.478 19.000 -0.059 0.000 0.818 16 A HN 0.261 nan 8.150 nan 0.000 0.445 17 P HA -0.191 nan 4.420 nan 0.000 0.215 17 P C 1.449 178.873 177.300 0.205 0.000 1.153 17 P CA 1.313 64.491 63.100 0.130 0.000 0.853 17 P CB -0.175 31.598 31.700 0.122 0.000 0.788 18 Y N 0.255 120.605 120.300 0.084 0.000 2.145 18 Y HA -0.190 4.405 4.550 0.076 0.000 0.286 18 Y C 2.030 177.791 175.900 -0.233 0.000 1.145 18 Y CA 1.366 59.476 58.100 0.016 0.000 1.148 18 Y CB -0.997 37.415 38.460 -0.081 0.000 0.981 18 Y HN -0.289 nan 8.280 nan 0.000 0.507 19 V N 0.358 120.108 119.914 -0.274 0.000 2.626 19 V HA -0.233 3.932 4.120 0.076 0.000 0.252 19 V C 1.861 177.693 176.094 -0.437 0.000 1.067 19 V CA 2.162 64.058 62.300 -0.673 0.000 1.081 19 V CB -0.637 30.907 31.823 -0.466 0.000 0.686 19 V HN 0.383 nan 8.190 nan 0.000 0.468 20 D N 0.572 120.851 120.400 -0.202 0.000 2.277 20 D HA 0.009 4.694 4.640 0.076 0.000 0.208 20 D C 1.552 177.798 176.300 -0.090 0.000 0.962 20 D CA 0.844 54.782 54.000 -0.103 0.000 0.865 20 D CB -0.065 40.722 40.800 -0.021 0.000 0.939 20 D HN 0.397 nan 8.370 nan 0.000 0.510 21 A N 0.671 123.413 122.820 -0.130 0.000 2.958 21 A HA 0.063 4.428 4.320 0.076 0.000 0.247 21 A C 1.634 179.171 177.584 -0.078 0.000 1.679 21 A CA -0.089 51.871 52.037 -0.130 0.000 1.345 21 A CB -0.753 18.058 19.000 -0.314 0.000 1.013 21 A HN 0.142 nan 8.150 nan 0.000 0.641 22 K N -0.089 120.279 120.400 -0.053 0.000 2.147 22 K HA -0.029 4.337 4.320 0.076 0.000 0.205 22 K C 1.006 177.692 176.600 0.142 0.000 1.049 22 K CA 1.239 57.542 56.287 0.027 0.000 0.936 22 K CB -0.122 32.389 32.500 0.018 0.000 0.722 22 K HN 0.627 nan 8.250 nan 0.000 0.446 23 L N 0.027 121.279 121.223 0.049 0.000 2.607 23 L HA 0.201 4.587 4.340 0.076 0.000 0.228 23 L C 0.682 177.434 176.870 -0.196 0.000 1.123 23 L CA 0.067 54.892 54.840 -0.026 0.000 0.890 23 L CB 0.359 42.392 42.059 -0.043 0.000 1.103 23 L HN 0.457 nan 8.230 nan 0.000 0.468 24 G N -0.403 108.254 108.800 -0.238 0.000 2.592 24 G HA2 -0.184 3.821 3.960 0.076 0.000 0.684 24 G HA3 -0.184 3.821 3.960 0.076 0.000 0.684 24 G C -0.936 173.690 174.900 -0.456 0.000 1.291 24 G CA -0.964 43.701 45.100 -0.724 0.000 0.891 24 G HN -0.130 nan 8.290 nan 0.000 0.544 25 F N 0.969 120.822 119.950 -0.163 0.000 2.415 25 F HA 0.682 5.254 4.527 0.076 0.000 0.348 25 F C 1.133 176.998 175.800 0.109 0.000 1.119 25 F CA -0.643 57.380 58.000 0.038 0.000 1.069 25 F CB 1.651 40.706 39.000 0.090 0.000 1.124 25 F HN 0.650 nan 8.300 nan 0.000 0.472 26 R N 2.298 122.920 120.500 0.204 0.000 2.560 26 R HA 0.248 4.634 4.340 0.076 0.000 0.270 26 R C 0.099 176.395 176.300 -0.007 0.000 1.074 26 R CA -0.149 55.952 56.100 0.002 0.000 1.140 26 R CB 0.371 30.558 30.300 -0.188 0.000 1.073 26 R HN 0.786 nan 8.270 nan 0.000 0.527 27 N N 1.719 120.256 118.700 -0.272 0.000 2.816 27 N HA -0.180 4.605 4.740 0.076 0.000 0.247 27 N C -1.529 173.661 175.510 -0.533 0.000 1.100 27 N CA 0.850 53.608 53.050 -0.487 0.000 0.687 27 N CB -1.259 37.117 38.487 -0.185 0.000 1.003 27 N HN 0.581 nan 8.380 nan 0.000 0.554 28 H N -1.705 117.116 119.070 -0.416 0.000 2.961 28 H HA 0.273 4.874 4.556 0.075 0.000 0.371 28 H C -0.256 174.865 175.328 -0.346 0.000 1.190 28 H CA -0.403 55.513 56.048 -0.220 0.000 1.138 28 H CB 0.817 30.412 29.762 -0.278 0.000 1.816 28 H HN 0.037 nan 8.280 nan 0.000 0.551 29 W N 1.339 122.655 121.300 0.027 0.000 2.261 29 W HA 0.329 5.035 4.660 0.076 0.000 0.323 29 W C -0.622 175.769 176.519 -0.213 0.000 1.243 29 W CA -0.020 57.364 57.345 0.064 0.000 1.210 29 W CB 0.521 30.051 29.460 0.117 0.000 1.149 29 W HN 0.347 nan 8.180 nan 0.000 0.562 30 Y N 2.809 123.321 120.300 0.352 0.000 2.433 30 Y HA 0.320 4.915 4.550 0.076 0.000 0.337 30 Y C -2.103 173.580 175.900 -0.362 0.000 1.026 30 Y CA -2.873 55.241 58.100 0.024 0.000 1.037 30 Y CB 1.895 40.321 38.460 -0.057 0.000 1.245 30 Y HN 0.109 nan 8.280 nan 0.000 0.443 31 P HA 0.171 nan 4.420 nan 0.000 0.285 31 P C 0.173 176.756 177.300 -1.194 0.000 1.259 31 P CA -0.147 61.912 63.100 -1.735 0.000 0.794 31 P CB 2.264 32.149 31.700 -3.025 0.000 0.940 32 V N 0.194 119.549 119.914 -0.932 0.000 3.497 32 V HA 0.356 4.521 4.120 0.076 0.000 0.272 32 V C 0.553 176.262 176.094 -0.642 0.000 1.474 32 V CA 0.227 62.098 62.300 -0.715 0.000 1.025 32 V CB -0.575 31.021 31.823 -0.378 0.000 0.820 32 V HN 0.618 nan 8.190 nan 0.000 0.437 33 M N -1.375 117.937 119.600 -0.480 0.000 3.012 33 M HA 0.652 5.177 4.480 0.076 0.000 0.272 33 M C -2.112 174.022 176.300 -0.276 0.000 1.187 33 M CA -0.569 54.573 55.300 -0.262 0.000 0.813 33 M CB 1.548 34.058 32.600 -0.149 0.000 1.626 33 M HN -0.119 nan 8.290 nan 0.000 0.507 34 F N 0.842 120.823 119.950 0.052 0.000 2.397 34 F HA 0.523 5.096 4.527 0.076 0.000 0.331 34 F C 1.593 177.393 175.800 0.001 0.000 1.090 34 F CA 0.063 58.086 58.000 0.038 0.000 1.065 34 F CB 1.857 40.854 39.000 -0.006 0.000 1.184 34 F HN 0.785 nan 8.300 nan 0.000 0.499 35 S N 1.033 116.848 115.700 0.191 0.000 2.380 35 S HA -0.269 4.247 4.470 0.076 0.000 0.229 35 S C 1.905 176.552 174.600 0.078 0.000 1.043 35 S CA 1.916 60.173 58.200 0.095 0.000 1.038 35 S CB -0.429 62.818 63.200 0.077 0.000 0.872 35 S HN 0.695 nan 8.310 nan 0.000 0.456 36 K N 1.256 121.712 120.400 0.093 0.000 2.515 36 K HA 0.003 4.368 4.320 0.076 0.000 0.196 36 K C 1.219 177.853 176.600 0.056 0.000 1.038 36 K CA 1.145 57.463 56.287 0.052 0.000 0.967 36 K CB -0.149 32.365 32.500 0.023 0.000 0.780 36 K HN 0.375 nan 8.250 nan 0.000 0.483 37 E N 0.465 120.715 120.200 0.084 0.000 2.442 37 E HA 0.030 4.425 4.350 0.076 0.000 0.195 37 E C -0.270 176.357 176.600 0.045 0.000 1.030 37 E CA -0.021 56.422 56.400 0.071 0.000 0.869 37 E CB 0.286 30.045 29.700 0.099 0.000 0.857 37 E HN 0.250 nan 8.360 nan 0.000 0.505 38 I N 1.658 122.248 120.570 0.034 0.000 2.382 38 I HA 0.194 4.410 4.170 0.076 0.000 0.285 38 I C -1.110 175.010 176.117 0.005 0.000 1.007 38 I CA -0.676 60.633 61.300 0.016 0.000 1.142 38 I CB 0.673 38.676 38.000 0.005 0.000 1.289 38 I HN -0.210 nan 8.210 nan 0.000 0.453 39 N N 4.728 123.429 118.700 0.003 0.000 2.477 39 N HA 0.206 4.992 4.740 0.076 0.000 0.284 39 N C -0.607 174.893 175.510 -0.017 0.000 1.182 39 N CA -0.675 52.374 53.050 -0.003 0.000 0.949 39 N CB 1.030 39.520 38.487 0.005 0.000 1.204 39 N HN 0.531 nan 8.380 nan 0.000 0.526 40 E N 0.083 120.273 120.200 -0.016 0.000 2.558 40 E HA 0.133 4.529 4.350 0.076 0.000 0.255 40 E C 0.783 177.367 176.600 -0.027 0.000 0.968 40 E CA 0.800 57.185 56.400 -0.024 0.000 0.939 40 E CB -0.361 29.332 29.700 -0.011 0.000 0.921 40 E HN 0.735 nan 8.360 nan 0.000 0.477 41 G N 4.175 112.942 108.800 -0.056 0.000 2.258 41 G HA2 -0.366 3.640 3.960 0.076 0.000 0.274 41 G HA3 -0.366 3.640 3.960 0.076 0.000 0.274 41 G C 0.187 175.074 174.900 -0.021 0.000 1.021 41 G CA 0.633 45.704 45.100 -0.049 0.000 0.798 41 G HN 0.565 nan 8.290 nan 0.000 0.507 42 E N 0.801 120.984 120.200 -0.029 0.000 2.916 42 E HA 0.326 4.722 4.350 0.076 0.000 0.217 42 E C -2.253 174.352 176.600 0.008 0.000 1.100 42 E CA -2.235 54.169 56.400 0.006 0.000 0.891 42 E CB 1.388 31.094 29.700 0.011 0.000 1.311 42 E HN 0.285 nan 8.360 nan 0.000 0.421 43 P HA -0.043 nan 4.420 nan 0.000 0.264 43 P C -0.879 176.482 177.300 0.102 0.000 1.183 43 P CA 0.184 63.327 63.100 0.072 0.000 0.763 43 P CB 0.740 32.570 31.700 0.218 0.000 0.807 44 K N 1.603 122.066 120.400 0.105 0.000 2.318 44 K HA 0.479 4.844 4.320 0.076 0.000 0.249 44 K C 0.314 176.991 176.600 0.128 0.000 0.942 44 K CA -0.540 55.807 56.287 0.101 0.000 0.808 44 K CB 1.869 34.412 32.500 0.072 0.000 1.189 44 K HN 0.465 nan 8.250 nan 0.000 0.428 45 T N -0.738 113.887 114.554 0.118 0.000 2.929 45 T HA 0.833 5.228 4.350 0.076 0.000 0.284 45 T C 0.185 174.956 174.700 0.117 0.000 1.014 45 T CA -0.838 61.335 62.100 0.122 0.000 1.051 45 T CB 0.782 69.715 68.868 0.108 0.000 1.028 45 T HN 0.602 nan 8.240 nan 0.000 0.485 46 L N -1.574 119.720 121.223 0.119 0.000 2.794 46 L HA 0.745 5.131 4.340 0.076 0.000 0.261 46 L C -1.437 175.495 176.870 0.103 0.000 0.989 46 L CA -1.330 53.593 54.840 0.138 0.000 0.900 46 L CB 2.128 44.285 42.059 0.162 0.000 1.473 46 L HN 0.821 nan 8.230 nan 0.000 0.414 47 K N 1.806 122.257 120.400 0.085 0.000 2.323 47 K HA 0.762 5.127 4.320 0.076 0.000 0.259 47 K C -1.983 174.616 176.600 -0.001 0.000 0.947 47 K CA -0.682 55.620 56.287 0.024 0.000 0.819 47 K CB 1.962 34.456 32.500 -0.010 0.000 1.109 47 K HN 0.704 nan 8.250 nan 0.000 0.429 48 L N 5.963 127.159 121.223 -0.045 0.000 2.409 48 L HA 0.373 4.759 4.340 0.076 0.000 0.272 48 L C -0.718 176.032 176.870 -0.201 0.000 0.980 48 L CA -0.298 54.466 54.840 -0.126 0.000 0.826 48 L CB 1.384 43.362 42.059 -0.135 0.000 1.268 48 L HN 0.827 nan 8.230 nan 0.000 0.407 49 L N 5.829 126.890 121.223 -0.270 0.000 3.839 49 L HA -0.148 4.238 4.340 0.076 0.000 0.416 49 L C 1.214 177.996 176.870 -0.146 0.000 1.195 49 L CA 1.603 56.283 54.840 -0.266 0.000 0.946 49 L CB -1.744 40.121 42.059 -0.323 0.000 1.891 49 L HN 1.156 nan 8.230 nan 0.000 0.963 50 G N -2.128 106.611 108.800 -0.102 0.000 2.205 50 G HA2 -0.285 3.720 3.960 0.076 0.000 0.261 50 G HA3 -0.285 3.720 3.960 0.076 0.000 0.261 50 G C 0.286 175.175 174.900 -0.019 0.000 0.980 50 G CA 0.387 45.459 45.100 -0.046 0.000 0.632 50 G HN 0.518 nan 8.290 nan 0.000 0.533 51 E N 1.041 121.224 120.200 -0.028 0.000 2.175 51 E HA 0.364 4.760 4.350 0.076 0.000 0.278 51 E C -0.437 176.180 176.600 0.028 0.000 0.969 51 E CA -0.851 55.559 56.400 0.016 0.000 0.796 51 E CB 0.688 30.410 29.700 0.036 0.000 1.104 51 E HN 0.213 nan 8.360 nan 0.000 0.395 52 N N 3.276 122.005 118.700 0.049 0.000 2.470 52 N HA 0.231 5.017 4.740 0.076 0.000 0.268 52 N C -0.659 174.903 175.510 0.086 0.000 1.136 52 N CA 0.193 53.279 53.050 0.061 0.000 0.961 52 N CB 0.739 39.261 38.487 0.059 0.000 1.067 52 N HN 0.327 nan 8.380 nan 0.000 0.468 53 L N 1.623 122.906 121.223 0.101 0.000 2.333 53 L HA 0.603 4.988 4.340 0.076 0.000 0.263 53 L C -0.333 176.632 176.870 0.157 0.000 1.014 53 L CA -0.863 54.060 54.840 0.138 0.000 0.820 53 L CB 1.956 44.102 42.059 0.146 0.000 1.352 53 L HN 0.172 nan 8.230 nan 0.000 0.421 54 L N 1.690 123.037 121.223 0.208 0.000 2.385 54 L HA 0.671 5.056 4.340 0.076 0.000 0.273 54 L C -1.117 175.980 176.870 0.380 0.000 0.990 54 L CA -0.713 54.298 54.840 0.286 0.000 0.821 54 L CB 2.431 44.684 42.059 0.323 0.000 1.279 54 L HN 0.258 nan 8.230 nan 0.000 0.412 55 V N 2.696 122.781 119.914 0.284 0.000 2.604 55 V HA 0.584 4.749 4.120 0.076 0.000 0.305 55 V C -0.690 175.422 176.094 0.031 0.000 1.043 55 V CA -0.685 61.733 62.300 0.197 0.000 0.888 55 V CB 2.084 33.975 31.823 0.114 0.000 0.995 55 V HN 0.743 nan 8.190 nan 0.000 0.429 56 N N 2.542 121.135 118.700 -0.178 0.000 2.416 56 N HA 0.498 5.283 4.740 0.076 0.000 0.276 56 N C -1.172 174.189 175.510 -0.248 0.000 1.261 56 N CA -0.832 51.967 53.050 -0.419 0.000 0.790 56 N CB 2.678 40.398 38.487 -1.279 0.000 1.554 56 N HN 0.672 nan 8.380 nan 0.000 0.481 57 R N 2.799 123.186 120.500 -0.188 0.000 2.310 57 R HA 0.566 4.951 4.340 0.076 0.000 0.324 57 R C -1.014 175.243 176.300 -0.072 0.000 0.955 57 R CA -0.424 55.620 56.100 -0.092 0.000 0.830 57 R CB 0.342 30.605 30.300 -0.062 0.000 1.154 57 R HN 0.594 nan 8.270 nan 0.000 0.458 58 I N 4.440 125.030 120.570 0.033 0.000 2.439 58 I HA 0.180 4.395 4.170 0.076 0.000 0.285 58 I C -0.460 175.718 176.117 0.102 0.000 1.021 58 I CA -0.671 60.663 61.300 0.056 0.000 1.091 58 I CB 1.998 40.034 38.000 0.060 0.000 1.242 58 I HN 0.725 nan 8.210 nan 0.000 0.439 59 D N 5.279 125.708 120.400 0.048 0.000 2.772 59 D HA -0.197 4.488 4.640 0.076 0.000 0.233 59 D C 1.179 177.497 176.300 0.031 0.000 1.143 59 D CA 1.708 55.735 54.000 0.044 0.000 0.700 59 D CB -0.808 40.030 40.800 0.064 0.000 1.076 59 D HN 1.164 nan 8.370 nan 0.000 0.430 60 G N -0.377 108.430 108.800 0.011 0.000 2.284 60 G HA2 -0.384 3.621 3.960 0.076 0.000 0.247 60 G HA3 -0.384 3.621 3.960 0.076 0.000 0.247 60 G C 0.407 175.284 174.900 -0.039 0.000 1.012 60 G CA 0.795 45.889 45.100 -0.010 0.000 0.618 60 G HN 0.620 nan 8.290 nan 0.000 0.521 61 K N 0.800 121.170 120.400 -0.050 0.000 2.143 61 K HA 0.670 5.036 4.320 0.076 0.000 0.272 61 K C 0.405 176.812 176.600 -0.323 0.000 1.001 61 K CA -0.784 55.392 56.287 -0.185 0.000 0.915 61 K CB 0.391 32.754 32.500 -0.229 0.000 1.047 61 K HN 0.214 nan 8.250 nan 0.000 0.458 62 L N 4.443 125.455 121.223 -0.352 0.000 2.350 62 L HA 0.333 4.718 4.340 0.076 0.000 0.275 62 L C -0.878 175.705 176.870 -0.479 0.000 1.099 62 L CA -0.696 53.975 54.840 -0.281 0.000 0.808 62 L CB 0.470 42.464 42.059 -0.108 0.000 1.149 62 L HN 0.621 nan 8.230 nan 0.000 0.442 63 Y N 1.112 121.435 120.300 0.038 0.000 2.512 63 Y HA 0.443 5.038 4.550 0.076 0.000 0.348 63 Y C -0.315 175.735 175.900 0.251 0.000 0.990 63 Y CA -0.701 57.495 58.100 0.160 0.000 1.033 63 Y CB 2.096 40.684 38.460 0.213 0.000 1.259 63 Y HN 0.474 nan 8.280 nan 0.000 0.461 64 C N 5.282 124.854 119.300 0.454 0.000 2.397 64 C HA 0.833 5.338 4.460 0.076 0.000 0.325 64 C C -1.254 173.947 174.990 0.352 0.000 1.201 64 C CA -0.685 58.574 59.018 0.402 0.000 1.377 64 C CB -0.841 27.090 27.740 0.319 0.000 2.038 64 C HN 0.821 nan 8.230 nan 0.000 0.457 65 L N 4.777 126.188 121.223 0.313 0.000 2.354 65 L HA 0.541 4.926 4.340 0.076 0.000 0.269 65 L C -0.169 176.742 176.870 0.068 0.000 1.005 65 L CA -0.652 54.236 54.840 0.079 0.000 0.819 65 L CB 1.788 43.750 42.059 -0.162 0.000 1.311 65 L HN 0.656 nan 8.230 nan 0.000 0.423 66 K N 1.117 121.512 120.400 -0.008 0.000 2.412 66 K HA -0.023 4.342 4.320 0.076 0.000 0.281 66 K C -0.157 176.428 176.600 -0.026 0.000 1.027 66 K CA -0.242 56.065 56.287 0.035 0.000 0.989 66 K CB 0.594 33.096 32.500 0.004 0.000 0.935 66 K HN 0.417 nan 8.250 nan 0.000 0.475 67 D N 4.477 124.896 120.400 0.032 0.000 2.688 67 D HA 0.068 4.754 4.640 0.076 0.000 0.228 67 D C -0.976 175.332 176.300 0.014 0.000 1.116 67 D CA 0.171 54.187 54.000 0.027 0.000 1.023 67 D CB -0.253 40.594 40.800 0.078 0.000 1.100 67 D HN 0.466 nan 8.370 nan 0.000 0.487 68 R N 2.107 122.581 120.500 -0.042 0.000 2.658 68 R HA 0.183 4.568 4.340 0.076 0.000 0.287 68 R C -1.285 174.957 176.300 -0.097 0.000 1.209 68 R CA -0.659 55.419 56.100 -0.036 0.000 1.046 68 R CB 0.225 30.517 30.300 -0.013 0.000 1.247 68 R HN 0.245 nan 8.270 nan 0.000 0.405 69 C N 5.098 124.346 119.300 -0.087 0.000 2.634 69 C HA 0.117 4.622 4.460 0.076 0.000 0.417 69 C C 2.063 177.006 174.990 -0.077 0.000 1.334 69 C CA -0.212 58.753 59.018 -0.088 0.000 1.829 69 C CB -0.346 27.336 27.740 -0.096 0.000 2.665 69 C HN 0.959 nan 8.230 nan 0.000 0.614 70 L N 3.952 125.187 121.223 0.021 0.000 2.201 70 L HA -0.088 4.298 4.340 0.076 0.000 0.212 70 L C 2.440 179.241 176.870 -0.115 0.000 1.105 70 L CA 1.383 56.255 54.840 0.052 0.000 0.775 70 L CB -0.885 41.370 42.059 0.327 0.000 0.913 70 L HN 0.863 nan 8.230 nan 0.000 0.440 71 H N 0.704 119.380 119.070 -0.656 0.000 2.368 71 H HA -0.044 4.559 4.556 0.078 0.000 0.303 71 H C 1.214 176.261 175.328 -0.469 0.000 1.043 71 H CA 0.984 56.463 56.048 -0.948 0.000 1.238 71 H CB 0.434 29.183 29.762 -1.688 0.000 1.417 71 H HN 0.047 nan 8.280 nan 0.000 0.548 72 R N -0.107 120.054 120.500 -0.565 0.000 2.546 72 R HA 0.146 4.532 4.340 0.076 0.000 0.320 72 R C 0.724 176.928 176.300 -0.160 0.000 1.021 72 R CA 0.473 56.328 56.100 -0.409 0.000 1.088 72 R CB 0.499 30.527 30.300 -0.453 0.000 1.278 72 R HN 0.724 nan 8.270 nan 0.000 0.557 73 G N 1.479 110.200 108.800 -0.132 0.000 2.225 73 G HA2 -0.303 3.703 3.960 0.076 0.000 0.267 73 G HA3 -0.303 3.703 3.960 0.076 0.000 0.267 73 G C 0.431 175.331 174.900 -0.000 0.000 1.024 73 G CA 0.663 45.730 45.100 -0.054 0.000 0.784 73 G HN 0.295 nan 8.290 nan 0.000 0.507 74 V N -3.323 116.601 119.914 0.015 0.000 3.036 74 V HA 0.680 4.845 4.120 0.076 0.000 0.308 74 V C 0.548 176.716 176.094 0.123 0.000 1.070 74 V CA -0.950 61.419 62.300 0.114 0.000 1.056 74 V CB 1.309 33.249 31.823 0.195 0.000 1.084 74 V HN 0.342 nan 8.190 nan 0.000 0.471 75 Q N 1.268 121.189 119.800 0.203 0.000 2.288 75 Q HA 0.393 4.778 4.340 0.076 0.000 0.258 75 Q C 0.842 177.033 176.000 0.319 0.000 0.957 75 Q CA -0.298 55.615 55.803 0.184 0.000 0.919 75 Q CB 1.579 30.405 28.738 0.148 0.000 1.185 75 Q HN 0.745 nan 8.270 nan 0.000 0.408 76 L N 1.370 122.720 121.223 0.213 0.000 2.131 76 L HA -0.215 4.170 4.340 0.076 0.000 0.210 76 L C 2.222 179.302 176.870 0.351 0.000 1.092 76 L CA 1.285 56.288 54.840 0.273 0.000 0.759 76 L CB -0.483 41.646 42.059 0.116 0.000 0.903 76 L HN 0.669 nan 8.230 nan 0.000 0.435 77 S N -1.043 114.795 115.700 0.230 0.000 2.500 77 S HA -0.086 4.430 4.470 0.076 0.000 0.239 77 S C 1.839 176.497 174.600 0.098 0.000 0.989 77 S CA 0.648 58.950 58.200 0.169 0.000 0.951 77 S CB -0.631 62.650 63.200 0.134 0.000 0.759 77 S HN 0.195 nan 8.310 nan 0.000 0.523 78 V N 1.108 121.072 119.914 0.083 0.000 2.490 78 V HA 0.028 4.194 4.120 0.076 0.000 0.250 78 V C 1.258 177.172 176.094 -0.301 0.000 1.061 78 V CA 1.717 63.918 62.300 -0.164 0.000 1.064 78 V CB -0.686 30.929 31.823 -0.347 0.000 0.670 78 V HN 0.640 nan 8.190 nan 0.000 0.461 79 K N 0.072 120.329 120.400 -0.237 0.000 2.793 79 K HA 0.321 4.686 4.320 0.076 0.000 0.269 79 K C -1.304 175.390 176.600 0.157 0.000 1.124 79 K CA -0.336 55.872 56.287 -0.131 0.000 1.074 79 K CB 1.610 33.911 32.500 -0.331 0.000 1.322 79 K HN 0.015 nan 8.250 nan 0.000 0.532 80 V N 3.323 123.325 119.914 0.147 0.000 2.585 80 V HA 0.101 4.266 4.120 0.076 0.000 0.296 80 V C 0.082 176.291 176.094 0.191 0.000 1.035 80 V CA 0.379 62.801 62.300 0.202 0.000 1.084 80 V CB 1.056 32.990 31.823 0.185 0.000 0.953 80 V HN 0.698 nan 8.190 nan 0.000 0.483 81 E N 3.332 123.661 120.200 0.215 0.000 2.675 81 E HA 0.275 4.671 4.350 0.076 0.000 0.236 81 E C -1.314 175.398 176.600 0.185 0.000 1.059 81 E CA -0.404 56.106 56.400 0.183 0.000 0.775 81 E CB 1.279 31.090 29.700 0.184 0.000 1.356 81 E HN 0.675 nan 8.360 nan 0.000 0.403 82 C N 3.464 122.881 119.300 0.195 0.000 2.116 82 C HA 0.190 4.695 4.460 0.076 0.000 0.367 82 C C 1.607 176.691 174.990 0.157 0.000 1.039 82 C CA -0.539 58.612 59.018 0.222 0.000 1.465 82 C CB -0.767 27.139 27.740 0.276 0.000 1.783 82 C HN 0.654 nan 8.230 nan 0.000 0.470 83 K N 0.946 121.424 120.400 0.130 0.000 2.288 83 K HA -0.032 4.333 4.320 0.076 0.000 0.201 83 K C 1.066 177.717 176.600 0.085 0.000 1.048 83 K CA 0.873 57.217 56.287 0.096 0.000 0.956 83 K CB 0.076 32.623 32.500 0.079 0.000 0.746 83 K HN 0.785 nan 8.250 nan 0.000 0.461 84 T N -3.193 111.421 114.554 0.101 0.000 2.896 84 T HA 0.257 4.653 4.350 0.076 0.000 0.297 84 T C 0.567 175.335 174.700 0.114 0.000 1.108 84 T CA -1.027 61.125 62.100 0.087 0.000 1.004 84 T CB 2.525 71.434 68.868 0.068 0.000 1.159 84 T HN -0.135 nan 8.240 nan 0.000 0.499 85 K N 0.655 121.106 120.400 0.085 0.000 2.103 85 K HA -0.109 4.256 4.320 0.076 0.000 0.207 85 K C 1.832 178.491 176.600 0.100 0.000 1.048 85 K CA 1.872 58.205 56.287 0.076 0.000 0.930 85 K CB -0.318 32.209 32.500 0.046 0.000 0.716 85 K HN 0.716 nan 8.250 nan 0.000 0.444 86 S N -0.703 115.066 115.700 0.116 0.000 2.597 86 S HA 0.041 4.557 4.470 0.076 0.000 0.224 86 S C 0.254 175.019 174.600 0.275 0.000 0.955 86 S CA -0.105 58.181 58.200 0.142 0.000 0.933 86 S CB 0.115 63.349 63.200 0.056 0.000 0.788 86 S HN 0.333 nan 8.310 nan 0.000 0.488 87 T N -1.099 113.640 114.554 0.307 0.000 2.841 87 T HA 0.742 5.138 4.350 0.076 0.000 0.296 87 T C -1.009 173.823 174.700 0.221 0.000 1.166 87 T CA -0.919 61.295 62.100 0.189 0.000 1.007 87 T CB 1.635 70.547 68.868 0.075 0.000 1.253 87 T HN 0.309 nan 8.240 nan 0.000 0.511 88 I N 0.593 121.162 120.570 -0.002 0.000 2.619 88 I HA 0.577 4.792 4.170 0.076 0.000 0.292 88 I C -1.268 174.896 176.117 0.079 0.000 1.100 88 I CA -0.514 60.819 61.300 0.056 0.000 1.043 88 I CB 2.255 40.157 38.000 -0.163 0.000 1.239 88 I HN 0.835 nan 8.210 nan 0.000 0.420 89 T N 6.511 121.139 114.554 0.123 0.000 2.770 89 T HA 0.188 4.584 4.350 0.076 0.000 0.283 89 T C -0.461 174.326 174.700 0.146 0.000 0.988 89 T CA -0.200 61.971 62.100 0.119 0.000 0.957 89 T CB 0.824 69.751 68.868 0.100 0.000 0.930 89 T HN 0.686 nan 8.240 nan 0.000 0.443 90 C N 6.505 125.888 119.300 0.139 0.000 2.596 90 C HA 0.080 4.585 4.460 0.076 0.000 0.414 90 C C 2.101 177.077 174.990 -0.022 0.000 1.396 90 C CA -0.598 58.431 59.018 0.017 0.000 1.698 90 C CB -0.806 26.912 27.740 -0.037 0.000 2.572 90 C HN 1.048 nan 8.230 nan 0.000 0.604 91 W N 5.065 126.436 121.300 0.119 0.000 2.525 91 W HA -0.064 4.627 4.660 0.053 0.000 0.259 91 W C 1.310 177.886 176.519 0.096 0.000 1.253 91 W CA 0.320 57.714 57.345 0.081 0.000 1.262 91 W CB -1.141 28.338 29.460 0.032 0.000 1.122 91 W HN 0.822 nan 8.180 nan 0.000 0.607 92 Y N 2.071 121.893 120.300 -0.797 0.000 2.159 92 Y HA -0.059 4.511 4.550 0.033 0.000 0.285 92 Y C 1.477 177.005 175.900 -0.620 0.000 1.106 92 Y CA 1.607 59.209 58.100 -0.829 0.000 1.095 92 Y CB -0.930 36.782 38.460 -1.245 0.000 1.015 92 Y HN -0.024 nan 8.280 nan 0.000 0.491 93 H N -1.030 118.011 119.070 -0.049 0.000 2.662 93 H HA 0.536 5.129 4.556 0.062 0.000 0.268 93 H C 0.874 176.271 175.328 0.115 0.000 1.152 93 H CA 0.267 56.316 56.048 0.001 0.000 1.072 93 H CB 0.262 29.976 29.762 -0.081 0.000 1.660 93 H HN 0.293 nan 8.280 nan 0.000 0.584 94 A N -0.336 122.580 122.820 0.160 0.000 2.860 94 A HA -0.232 4.133 4.320 0.076 0.000 0.267 94 A C -0.283 177.411 177.584 0.182 0.000 1.421 94 A CA 0.309 52.436 52.037 0.150 0.000 0.831 94 A CB -2.464 16.600 19.000 0.107 0.000 1.041 94 A HN 0.421 nan 8.150 nan 0.000 0.623 95 W N 0.310 121.532 121.300 -0.129 0.000 2.251 95 W HA 0.473 5.183 4.660 0.082 0.000 0.327 95 W C 0.652 176.932 176.519 -0.399 0.000 1.361 95 W CA 0.994 58.157 57.345 -0.302 0.000 1.234 95 W CB 0.281 29.554 29.460 -0.311 0.000 1.212 95 W HN 0.311 nan 8.180 nan 0.000 0.557 96 T N 4.772 119.128 114.554 -0.330 0.000 2.797 96 T HA 0.486 4.881 4.350 0.076 0.000 0.279 96 T C -1.139 173.293 174.700 -0.446 0.000 0.991 96 T CA -0.432 61.505 62.100 -0.272 0.000 0.979 96 T CB 0.627 69.418 68.868 -0.127 0.000 0.943 96 T HN 0.032 nan 8.240 nan 0.000 0.444 97 Y N 0.884 121.131 120.300 -0.089 0.000 2.485 97 Y HA 0.560 5.153 4.550 0.073 0.000 0.345 97 Y C 0.766 176.552 175.900 -0.189 0.000 0.998 97 Y CA -1.432 56.587 58.100 -0.135 0.000 1.059 97 Y CB 1.335 39.694 38.460 -0.169 0.000 1.234 97 Y HN 0.315 nan 8.280 nan 0.000 0.461 98 R N 1.035 121.548 120.500 0.022 0.000 2.308 98 R HA 0.073 4.459 4.340 0.076 0.000 0.305 98 R C -0.176 176.104 176.300 -0.033 0.000 1.053 98 R CA -0.325 55.771 56.100 -0.007 0.000 0.957 98 R CB 0.719 31.024 30.300 0.009 0.000 1.022 98 R HN 0.895 nan 8.270 nan 0.000 0.461 99 W N 1.315 122.557 121.300 -0.096 0.000 2.374 99 W HA -0.148 4.559 4.660 0.078 0.000 0.288 99 W C 2.053 178.433 176.519 -0.233 0.000 1.218 99 W CA 0.880 58.129 57.345 -0.160 0.000 1.245 99 W CB 0.074 29.359 29.460 -0.291 0.000 1.126 99 W HN 0.708 nan 8.180 nan 0.000 0.545 100 E N 0.392 120.524 120.200 -0.112 0.000 2.110 100 E HA -0.234 4.161 4.350 0.076 0.000 0.193 100 E C 0.983 177.649 176.600 0.109 0.000 0.988 100 E CA 1.702 58.077 56.400 -0.043 0.000 0.804 100 E CB -0.061 29.612 29.700 -0.045 0.000 0.745 100 E HN 0.335 nan 8.360 nan 0.000 0.458 101 D N -2.961 117.478 120.400 0.066 0.000 2.530 101 D HA 0.117 4.803 4.640 0.076 0.000 0.253 101 D C 1.030 177.354 176.300 0.038 0.000 1.338 101 D CA 0.514 54.551 54.000 0.061 0.000 0.806 101 D CB 0.091 40.920 40.800 0.048 0.000 1.160 101 D HN 0.228 nan 8.370 nan 0.000 0.514 102 G N 0.471 109.289 108.800 0.030 0.000 2.196 102 G HA2 -0.305 3.700 3.960 0.076 0.000 0.268 102 G HA3 -0.305 3.700 3.960 0.076 0.000 0.268 102 G C 0.376 175.345 174.900 0.114 0.000 0.975 102 G CA 0.501 45.612 45.100 0.020 0.000 0.648 102 G HN 0.454 nan 8.290 nan 0.000 0.538 103 V N 1.153 121.113 119.914 0.076 0.000 2.673 103 V HA 0.261 4.427 4.120 0.076 0.000 0.303 103 V C 1.073 177.200 176.094 0.055 0.000 1.046 103 V CA 0.106 62.443 62.300 0.062 0.000 1.126 103 V CB 1.438 33.267 31.823 0.011 0.000 0.934 103 V HN 0.477 nan 8.190 nan 0.000 0.487 104 L N 7.333 128.556 121.223 -0.000 0.000 2.454 104 L HA 0.185 4.570 4.340 0.076 0.000 0.284 104 L C 1.074 177.809 176.870 -0.225 0.000 1.139 104 L CA 0.250 54.950 54.840 -0.234 0.000 0.911 104 L CB 0.040 41.923 42.059 -0.293 0.000 1.262 104 L HN 0.943 nan 8.230 nan 0.000 0.453 105 C N 1.254 120.433 119.300 -0.202 0.000 2.634 105 C HA 0.434 4.939 4.460 0.076 0.000 0.268 105 C C 0.370 175.254 174.990 -0.176 0.000 1.322 105 C CA -0.376 58.550 59.018 -0.152 0.000 1.737 105 C CB -0.609 27.076 27.740 -0.093 0.000 1.976 105 C HN 0.764 nan 8.230 nan 0.000 0.547 106 D N -0.429 119.832 120.400 -0.232 0.000 2.622 106 D HA 0.505 5.191 4.640 0.076 0.000 0.255 106 D C -1.420 174.710 176.300 -0.283 0.000 1.246 106 D CA -0.225 53.646 54.000 -0.215 0.000 0.795 106 D CB 1.987 42.707 40.800 -0.134 0.000 1.369 106 D HN 0.220 nan 8.370 nan 0.000 0.425 107 I N 2.367 122.787 120.570 -0.249 0.000 2.563 107 I HA 0.039 4.254 4.170 0.076 0.000 0.281 107 I C 0.748 176.792 176.117 -0.121 0.000 1.110 107 I CA -0.435 60.716 61.300 -0.247 0.000 1.073 107 I CB 1.896 39.627 38.000 -0.449 0.000 1.215 107 I HN 0.153 nan 8.210 nan 0.000 0.460 108 L N 3.644 124.838 121.223 -0.048 0.000 2.127 108 L HA -0.168 4.217 4.340 0.076 0.000 0.211 108 L C 2.666 179.535 176.870 -0.000 0.000 1.089 108 L CA 2.348 57.179 54.840 -0.015 0.000 0.757 108 L CB -0.948 41.121 42.059 0.017 0.000 0.899 108 L HN 0.755 nan 8.230 nan 0.000 0.434 109 T N -4.116 110.453 114.554 0.024 0.000 3.085 109 T HA -0.074 4.321 4.350 0.076 0.000 0.263 109 T C 0.871 175.571 174.700 0.000 0.000 1.127 109 T CA 0.565 62.688 62.100 0.038 0.000 1.103 109 T CB -0.449 68.478 68.868 0.099 0.000 0.921 109 T HN 0.443 nan 8.240 nan 0.000 0.510 110 N N 0.625 119.297 118.700 -0.047 0.000 2.976 110 N HA 0.211 4.996 4.740 0.076 0.000 0.220 110 N C -2.873 172.570 175.510 -0.112 0.000 1.428 110 N CA -1.116 51.890 53.050 -0.074 0.000 0.748 110 N CB 1.434 39.870 38.487 -0.085 0.000 1.484 110 N HN -0.129 nan 8.380 nan 0.000 0.578 111 P HA -0.112 nan 4.420 nan 0.000 0.223 111 P C 1.186 178.424 177.300 -0.105 0.000 1.144 111 P CA 1.377 64.419 63.100 -0.096 0.000 0.783 111 P CB 0.145 31.806 31.700 -0.065 0.000 0.771 112 T N -6.106 108.390 114.554 -0.097 0.000 3.086 112 T HA 0.139 4.534 4.350 0.076 0.000 0.250 112 T C 0.866 175.497 174.700 -0.116 0.000 1.074 112 T CA -0.297 61.747 62.100 -0.093 0.000 0.988 112 T CB -0.688 68.139 68.868 -0.069 0.000 0.988 112 T HN -0.063 nan 8.240 nan 0.000 0.530 113 S N 0.824 116.432 115.700 -0.154 0.000 2.558 113 S HA 0.380 4.895 4.470 0.076 0.000 0.293 113 S C 1.608 176.093 174.600 -0.191 0.000 1.292 113 S CA 0.077 58.163 58.200 -0.189 0.000 1.063 113 S CB 0.196 63.224 63.200 -0.286 0.000 0.831 113 S HN 0.611 nan 8.310 nan 0.000 0.499 114 A N 4.698 127.422 122.820 -0.161 0.000 2.168 114 A HA 0.004 4.369 4.320 0.076 0.000 0.215 114 A C 2.065 179.544 177.584 -0.174 0.000 1.152 114 A CA 0.578 52.531 52.037 -0.140 0.000 0.716 114 A CB -0.248 18.692 19.000 -0.100 0.000 0.794 114 A HN 0.855 nan 8.150 nan 0.000 0.465 115 Q N -0.218 119.430 119.800 -0.255 0.000 2.311 115 Q HA 0.093 4.479 4.340 0.076 0.000 0.203 115 Q C 0.405 176.195 176.000 -0.349 0.000 0.954 115 Q CA 0.301 55.912 55.803 -0.320 0.000 0.885 115 Q CB -0.232 28.193 28.738 -0.521 0.000 0.963 115 Q HN 0.691 nan 8.270 nan 0.000 0.471 116 I N 1.152 121.514 120.570 -0.347 0.000 2.742 116 I HA -0.093 4.122 4.170 0.076 0.000 0.287 116 I C 1.273 177.268 176.117 -0.203 0.000 1.186 116 I CA 0.992 62.110 61.300 -0.304 0.000 1.417 116 I CB 0.078 37.922 38.000 -0.261 0.000 1.377 116 I HN 0.375 nan 8.210 nan 0.000 0.556 117 G N 5.549 114.241 108.800 -0.180 0.000 2.184 117 G HA2 -0.305 3.700 3.960 0.076 0.000 0.264 117 G HA3 -0.305 3.700 3.960 0.076 0.000 0.264 117 G C 0.901 175.746 174.900 -0.091 0.000 0.975 117 G CA -0.018 45.012 45.100 -0.116 0.000 0.642 117 G HN 0.701 nan 8.290 nan 0.000 0.536 118 R N -0.627 119.807 120.500 -0.109 0.000 2.543 118 R HA 0.238 4.624 4.340 0.076 0.000 0.323 118 R C 0.033 176.303 176.300 -0.050 0.000 1.002 118 R CA -0.017 56.038 56.100 -0.075 0.000 1.106 118 R CB 0.516 30.767 30.300 -0.082 0.000 1.280 118 R HN 0.356 nan 8.270 nan 0.000 0.549 119 Q N 0.640 120.414 119.800 -0.044 0.000 2.456 119 Q HA 0.410 4.796 4.340 0.076 0.000 0.283 119 Q C -1.275 174.764 176.000 0.064 0.000 1.084 119 Q CA -0.602 55.217 55.803 0.026 0.000 0.801 119 Q CB 3.193 31.970 28.738 0.066 0.000 1.434 119 Q HN -0.089 nan 8.270 nan 0.000 0.419 120 K N 1.436 121.895 120.400 0.097 0.000 2.553 120 K HA 0.357 4.722 4.320 0.076 0.000 0.250 120 K C -1.332 175.312 176.600 0.073 0.000 0.953 120 K CA -0.686 55.658 56.287 0.095 0.000 0.800 120 K CB 1.605 34.127 32.500 0.038 0.000 1.243 120 K HN 0.461 nan 8.250 nan 0.000 0.435 121 L N 3.352 124.606 121.223 0.052 0.000 2.397 121 L HA 0.338 4.723 4.340 0.076 0.000 0.271 121 L C -0.252 176.535 176.870 -0.138 0.000 1.148 121 L CA 0.101 54.859 54.840 -0.136 0.000 0.825 121 L CB 0.651 42.410 42.059 -0.501 0.000 1.117 121 L HN 0.571 nan 8.230 nan 0.000 0.456 122 K N 2.425 122.728 120.400 -0.161 0.000 2.484 122 K HA 0.246 4.611 4.320 0.076 0.000 0.280 122 K C -0.555 175.873 176.600 -0.288 0.000 1.013 122 K CA 0.576 56.722 56.287 -0.236 0.000 1.029 122 K CB 0.092 32.437 32.500 -0.259 0.000 0.902 122 K HN 0.853 nan 8.250 nan 0.000 0.481 123 T N 1.169 115.527 114.554 -0.327 0.000 2.908 123 T HA 0.573 4.968 4.350 0.076 0.000 0.290 123 T C -1.085 173.401 174.700 -0.357 0.000 1.034 123 T CA -0.761 61.217 62.100 -0.203 0.000 1.010 123 T CB 0.703 69.561 68.868 -0.016 0.000 1.068 123 T HN 0.321 nan 8.240 nan 0.000 0.481 124 Y N 0.478 120.838 120.300 0.101 0.000 2.477 124 Y HA 0.549 5.144 4.550 0.075 0.000 0.347 124 Y C -2.549 173.416 175.900 0.109 0.000 0.981 124 Y CA -2.572 55.577 58.100 0.082 0.000 1.033 124 Y CB 1.944 40.432 38.460 0.047 0.000 1.245 124 Y HN 0.518 nan 8.280 nan 0.000 0.455 125 P HA 0.164 nan 4.420 nan 0.000 0.268 125 P C -1.147 176.317 177.300 0.273 0.000 1.205 125 P CA 0.053 63.275 63.100 0.203 0.000 0.771 125 P CB 0.659 32.404 31.700 0.075 0.000 0.858 126 V N 3.471 123.569 119.914 0.307 0.000 2.709 126 V HA 0.520 4.685 4.120 0.076 0.000 0.308 126 V C -0.311 175.959 176.094 0.293 0.000 1.062 126 V CA -0.481 62.014 62.300 0.325 0.000 0.901 126 V CB 1.816 33.740 31.823 0.169 0.000 1.003 126 V HN 0.486 nan 8.190 nan 0.000 0.425 127 Q N 2.163 122.143 119.800 0.301 0.000 2.345 127 Q HA 0.508 4.894 4.340 0.076 0.000 0.275 127 Q C -1.414 174.629 176.000 0.072 0.000 1.063 127 Q CA -0.627 55.221 55.803 0.075 0.000 0.819 127 Q CB 2.912 31.536 28.738 -0.190 0.000 1.356 127 Q HN 0.832 nan 8.270 nan 0.000 0.418 128 E N 1.095 121.305 120.200 0.018 0.000 2.166 128 E HA 0.711 5.107 4.350 0.076 0.000 0.275 128 E C -1.424 175.187 176.600 0.018 0.000 0.941 128 E CA -0.583 55.849 56.400 0.052 0.000 0.784 128 E CB 1.914 31.626 29.700 0.020 0.000 1.115 128 E HN 0.553 nan 8.360 nan 0.000 0.399 129 A N 3.181 126.060 122.820 0.097 0.000 2.459 129 A HA 0.409 4.775 4.320 0.076 0.000 0.296 129 A C -0.511 177.136 177.584 0.105 0.000 1.039 129 A CA -0.806 51.245 52.037 0.023 0.000 0.698 129 A CB 0.901 19.833 19.000 -0.112 0.000 1.261 129 A HN 0.478 nan 8.150 nan 0.000 0.405 130 K N 0.918 121.307 120.400 -0.018 0.000 3.069 130 K HA -0.219 4.146 4.320 0.076 0.000 0.267 130 K C 0.996 177.649 176.600 0.088 0.000 1.082 130 K CA 1.744 58.002 56.287 -0.047 0.000 0.782 130 K CB -1.957 30.381 32.500 -0.270 0.000 1.230 130 K HN 2.591 nan 8.250 nan 0.000 0.488 131 G N -1.664 107.197 108.800 0.103 0.000 2.162 131 G HA2 -0.370 3.636 3.960 0.076 0.000 0.260 131 G HA3 -0.370 3.636 3.960 0.076 0.000 0.260 131 G C 0.334 175.399 174.900 0.275 0.000 0.976 131 G CA 0.351 45.544 45.100 0.156 0.000 0.655 131 G HN 0.451 nan 8.290 nan 0.000 0.533 132 C N 0.045 119.485 119.300 0.234 0.000 2.411 132 C HA 0.706 5.212 4.460 0.076 0.000 0.330 132 C C 0.675 175.625 174.990 -0.066 0.000 1.224 132 C CA -0.915 58.141 59.018 0.063 0.000 1.770 132 C CB 1.728 29.461 27.740 -0.011 0.000 2.297 132 C HN 0.352 nan 8.230 nan 0.000 0.507 133 V N 3.291 123.036 119.914 -0.283 0.000 2.348 133 V HA 0.371 4.536 4.120 0.076 0.000 0.270 133 V C -0.558 175.313 176.094 -0.372 0.000 1.037 133 V CA 0.026 62.214 62.300 -0.186 0.000 0.872 133 V CB 0.069 31.810 31.823 -0.137 0.000 1.002 133 V HN 0.664 nan 8.190 nan 0.000 0.464 134 F N 5.121 124.995 119.950 -0.126 0.000 2.443 134 F HA 0.625 5.198 4.527 0.076 0.000 0.335 134 F C 0.258 176.223 175.800 0.275 0.000 1.104 134 F CA -0.666 57.324 58.000 -0.017 0.000 1.013 134 F CB 1.434 40.416 39.000 -0.030 0.000 1.136 134 F HN 0.240 nan 8.300 nan 0.000 0.470 135 I N 3.220 124.029 120.570 0.399 0.000 2.433 135 I HA 0.163 4.379 4.170 0.076 0.000 0.292 135 I C -1.168 175.055 176.117 0.177 0.000 1.001 135 I CA -1.076 60.398 61.300 0.290 0.000 1.119 135 I CB 1.731 39.790 38.000 0.099 0.000 1.289 135 I HN 0.497 nan 8.210 nan 0.000 0.438 136 Y N 7.450 127.544 120.300 -0.343 0.000 2.595 136 Y HA 0.219 4.815 4.550 0.076 0.000 0.347 136 Y C -0.202 175.477 175.900 -0.369 0.000 1.025 136 Y CA -0.562 57.081 58.100 -0.761 0.000 1.295 136 Y CB 0.441 38.004 38.460 -1.494 0.000 1.147 136 Y HN 0.369 nan 8.280 nan 0.000 0.515 137 L N 7.050 127.921 121.223 -0.587 0.000 2.384 137 L HA 0.437 4.822 4.340 0.076 0.000 0.258 137 L C 0.196 176.644 176.870 -0.702 0.000 1.266 137 L CA 0.630 55.025 54.840 -0.741 0.000 1.162 137 L CB -1.178 40.592 42.059 -0.481 0.000 1.375 137 L HN 0.890 nan 8.230 nan 0.000 0.420 138 G N 3.225 111.662 108.800 -0.605 0.000 2.606 138 G HA2 0.414 4.420 3.960 0.076 0.000 0.300 138 G HA3 0.414 4.420 3.960 0.076 0.000 0.300 138 G C -1.692 173.264 174.900 0.093 0.000 1.360 138 G CA -0.593 44.247 45.100 -0.433 0.000 0.783 138 G HN 0.306 nan 8.290 nan 0.000 0.484 139 D N -0.354 120.128 120.400 0.136 0.000 2.252 139 D HA 0.632 5.317 4.640 0.076 0.000 0.245 139 D C 0.772 177.178 176.300 0.178 0.000 1.009 139 D CA 0.982 55.082 54.000 0.166 0.000 0.870 139 D CB 1.816 42.688 40.800 0.119 0.000 1.251 139 D HN 1.319 nan 8.370 nan 0.000 0.460 140 G N 1.602 110.475 108.800 0.121 0.000 2.725 140 G HA2 -0.188 3.817 3.960 0.076 0.000 0.220 140 G HA3 -0.188 3.817 3.960 0.076 0.000 0.220 140 G C -0.853 174.081 174.900 0.056 0.000 1.357 140 G CA -0.824 44.324 45.100 0.079 0.000 0.866 140 G HN 0.522 nan 8.290 nan 0.000 0.548 141 D N 2.482 122.885 120.400 0.005 0.000 2.417 141 D HA 0.385 5.070 4.640 0.076 0.000 0.250 141 D C -1.173 175.023 176.300 -0.172 0.000 1.166 141 D CA -0.006 53.962 54.000 -0.052 0.000 0.881 141 D CB 0.957 41.739 40.800 -0.029 0.000 1.164 141 D HN 0.421 nan 8.370 nan 0.000 0.467 142 P HA 0.237 nan 4.420 nan 0.000 0.274 142 P C -2.440 174.673 177.300 -0.311 0.000 1.231 142 P CA -1.027 61.579 63.100 -0.824 0.000 0.790 142 P CB 0.404 31.452 31.700 -1.087 0.000 0.951 143 P HA 0.399 nan 4.420 nan 0.000 0.279 143 P C -2.696 174.689 177.300 0.141 0.000 1.276 143 P CA -2.128 60.974 63.100 0.003 0.000 0.801 143 P CB -0.830 30.890 31.700 0.034 0.000 1.127 144 P HA 0.025 nan 4.420 nan 0.000 0.268 144 P C 1.050 178.260 177.300 -0.150 0.000 1.205 144 P CA -0.202 62.864 63.100 -0.057 0.000 0.771 144 P CB 0.224 31.878 31.700 -0.076 0.000 0.858 145 L N 4.525 125.451 121.223 -0.495 0.000 2.081 145 L HA -0.218 4.167 4.340 0.076 0.000 0.212 145 L C 2.065 178.670 176.870 -0.441 0.000 1.080 145 L CA 2.292 56.607 54.840 -0.875 0.000 0.754 145 L CB -1.505 39.871 42.059 -1.138 0.000 0.893 145 L HN 0.442 nan 8.230 nan 0.000 0.433 146 A N -0.418 122.221 122.820 -0.302 0.000 2.032 146 A HA -0.300 4.065 4.320 0.076 0.000 0.221 146 A C 2.534 180.038 177.584 -0.135 0.000 1.165 146 A CA 1.923 53.839 52.037 -0.201 0.000 0.645 146 A CB -0.780 18.125 19.000 -0.160 0.000 0.807 146 A HN 0.573 nan 8.150 nan 0.000 0.453 147 R N -0.398 120.060 120.500 -0.070 0.000 2.096 147 R HA -0.136 4.249 4.340 0.076 0.000 0.235 147 R C 0.002 176.338 176.300 0.060 0.000 1.127 147 R CA 1.663 57.769 56.100 0.010 0.000 0.968 147 R CB -0.148 30.195 30.300 0.071 0.000 0.861 147 R HN 0.381 nan 8.270 nan 0.000 0.440 148 D N 0.638 121.089 120.400 0.084 0.000 2.491 148 D HA 0.055 4.741 4.640 0.076 0.000 0.228 148 D C -0.350 176.005 176.300 0.091 0.000 1.183 148 D CA 0.267 54.364 54.000 0.161 0.000 0.827 148 D CB 0.926 41.912 40.800 0.310 0.000 0.989 148 D HN 0.293 nan 8.370 nan 0.000 0.494 149 T N -2.042 112.473 114.554 -0.064 0.000 2.907 149 T HA 0.561 4.956 4.350 0.076 0.000 0.292 149 T C -3.009 171.467 174.700 -0.373 0.000 1.043 149 T CA -2.054 59.968 62.100 -0.130 0.000 1.003 149 T CB 3.155 71.959 68.868 -0.108 0.000 1.084 149 T HN -0.262 nan 8.240 nan 0.000 0.483 150 P HA 0.355 nan 4.420 nan 0.000 0.274 150 P C -2.786 174.228 177.300 -0.476 0.000 1.237 150 P CA -1.645 60.993 63.100 -0.770 0.000 0.793 150 P CB -0.670 30.816 31.700 -0.357 0.000 0.977 151 P HA 0.007 nan 4.420 nan 0.000 0.266 151 P C 0.046 177.362 177.300 0.026 0.000 1.195 151 P CA 0.767 63.749 63.100 -0.197 0.000 0.768 151 P CB -0.263 31.377 31.700 -0.101 0.000 0.838 152 N N -0.350 118.353 118.700 0.006 0.000 2.967 152 N HA -0.286 4.500 4.740 0.076 0.000 0.218 152 N C 0.610 176.102 175.510 -0.029 0.000 0.870 152 N CA 1.056 54.139 53.050 0.056 0.000 1.030 152 N CB -2.400 36.203 38.487 0.194 0.000 1.027 152 N HN 0.387 nan 8.380 nan 0.000 0.603 153 F N 1.234 120.945 119.950 -0.399 0.000 2.161 153 F HA 0.079 4.651 4.527 0.076 0.000 0.300 153 F C 1.399 177.010 175.800 -0.315 0.000 1.089 153 F CA 1.460 59.032 58.000 -0.713 0.000 1.282 153 F CB -0.019 38.504 39.000 -0.795 0.000 1.010 153 F HN 0.147 nan 8.300 nan 0.000 0.485 154 L N 0.173 121.257 121.223 -0.231 0.000 2.629 154 L HA 0.093 4.479 4.340 0.076 0.000 0.230 154 L C -0.195 176.554 176.870 -0.202 0.000 1.151 154 L CA -0.386 54.298 54.840 -0.260 0.000 0.924 154 L CB -0.824 41.141 42.059 -0.157 0.000 1.137 154 L HN -0.113 nan 8.230 nan 0.000 0.457 155 D N 0.886 121.185 120.400 -0.169 0.000 2.472 155 D HA -0.074 4.611 4.640 0.076 0.000 0.237 155 D C 1.065 177.293 176.300 -0.121 0.000 1.141 155 D CA 0.210 54.143 54.000 -0.111 0.000 0.875 155 D CB 0.882 41.642 40.800 -0.067 0.000 1.192 155 D HN 0.059 nan 8.370 nan 0.000 0.450 156 D N 1.430 121.775 120.400 -0.093 0.000 2.149 156 D HA -0.213 4.473 4.640 0.076 0.000 0.194 156 D C 1.032 177.285 176.300 -0.079 0.000 1.001 156 D CA 1.415 55.364 54.000 -0.085 0.000 0.849 156 D CB 0.007 40.769 40.800 -0.064 0.000 0.939 156 D HN 0.615 nan 8.370 nan 0.000 0.449 157 D N -1.125 119.233 120.400 -0.069 0.000 2.369 157 D HA 0.022 4.707 4.640 0.076 0.000 0.211 157 D C 0.598 176.855 176.300 -0.070 0.000 1.077 157 D CA -0.339 53.624 54.000 -0.061 0.000 0.842 157 D CB -0.186 40.585 40.800 -0.048 0.000 0.947 157 D HN -0.061 nan 8.370 nan 0.000 0.509 158 M N 1.831 121.379 119.600 -0.087 0.000 2.292 158 M HA 0.198 4.723 4.480 0.076 0.000 0.342 158 M C -0.499 175.744 176.300 -0.094 0.000 1.538 158 M CA -0.358 54.891 55.300 -0.085 0.000 1.163 158 M CB 0.661 33.205 32.600 -0.094 0.000 1.823 158 M HN -0.083 nan 8.290 nan 0.000 0.462 159 E N 5.151 125.318 120.200 -0.055 0.000 2.194 159 E HA 0.338 4.733 4.350 0.076 0.000 0.284 159 E C -1.354 175.304 176.600 0.097 0.000 1.035 159 E CA -0.146 56.264 56.400 0.015 0.000 0.836 159 E CB 0.423 30.177 29.700 0.090 0.000 1.070 159 E HN 0.608 nan 8.360 nan 0.000 0.401 160 I N 6.360 126.958 120.570 0.046 0.000 2.354 160 I HA 0.359 4.574 4.170 0.076 0.000 0.292 160 I C -0.279 175.836 176.117 -0.003 0.000 0.989 160 I CA -0.620 60.737 61.300 0.096 0.000 1.188 160 I CB 0.602 38.637 38.000 0.059 0.000 1.342 160 I HN 0.606 nan 8.210 nan 0.000 0.457 161 L N 4.851 125.999 121.223 -0.125 0.000 2.371 161 L HA 0.942 5.327 4.340 0.076 0.000 0.262 161 L C 0.227 176.795 176.870 -0.504 0.000 1.006 161 L CA -0.454 54.011 54.840 -0.625 0.000 0.818 161 L CB 2.574 43.787 42.059 -1.410 0.000 1.354 161 L HN 0.751 nan 8.230 nan 0.000 0.415 162 G N 0.865 109.310 108.800 -0.592 0.000 2.490 162 G HA2 0.457 4.463 3.960 0.076 0.000 0.308 162 G HA3 0.457 4.463 3.960 0.076 0.000 0.308 162 G C -2.260 172.573 174.900 -0.111 0.000 1.286 162 G CA -0.432 44.614 45.100 -0.089 0.000 0.825 162 G HN 0.523 nan 8.290 nan 0.000 0.479 163 K N -0.493 119.949 120.400 0.070 0.000 2.546 163 K HA 0.568 4.934 4.320 0.076 0.000 0.264 163 K C -1.959 174.654 176.600 0.021 0.000 0.937 163 K CA -0.778 55.555 56.287 0.076 0.000 0.833 163 K CB 2.384 34.921 32.500 0.062 0.000 1.378 163 K HN 0.581 nan 8.250 nan 0.000 0.432 164 N N 1.663 120.409 118.700 0.076 0.000 2.242 164 N HA 0.387 5.172 4.740 0.076 0.000 0.292 164 N C -2.149 173.443 175.510 0.136 0.000 1.125 164 N CA -0.323 52.730 53.050 0.005 0.000 0.783 164 N CB 1.883 40.305 38.487 -0.109 0.000 1.558 164 N HN 0.693 nan 8.380 nan 0.000 0.472 165 Q N 1.102 121.044 119.800 0.236 0.000 2.633 165 Q HA 0.459 4.844 4.340 0.076 0.000 0.289 165 Q C -1.516 174.667 176.000 0.305 0.000 0.940 165 Q CA -0.814 55.142 55.803 0.256 0.000 0.785 165 Q CB 1.035 29.893 28.738 0.199 0.000 1.467 165 Q HN 0.491 nan 8.270 nan 0.000 0.401 166 I N 1.830 122.507 120.570 0.179 0.000 2.331 166 I HA 0.368 4.584 4.170 0.076 0.000 0.292 166 I C -0.515 175.579 176.117 -0.038 0.000 0.998 166 I CA -0.952 60.355 61.300 0.011 0.000 1.267 166 I CB 1.014 38.981 38.000 -0.055 0.000 1.386 166 I HN 0.471 nan 8.210 nan 0.000 0.476 167 I N 6.121 126.566 120.570 -0.209 0.000 2.474 167 I HA 0.252 4.467 4.170 0.076 0.000 0.294 167 I C 0.260 176.265 176.117 -0.186 0.000 1.005 167 I CA -0.911 60.258 61.300 -0.218 0.000 1.113 167 I CB 1.744 39.530 38.000 -0.357 0.000 1.289 167 I HN 0.493 nan 8.210 nan 0.000 0.436 168 K N 4.127 124.509 120.400 -0.029 0.000 2.278 168 K HA 0.257 4.623 4.320 0.076 0.000 0.237 168 K C -0.147 176.509 176.600 0.092 0.000 1.229 168 K CA -0.081 56.224 56.287 0.029 0.000 1.155 168 K CB 0.118 32.640 32.500 0.037 0.000 1.590 168 K HN 0.701 nan 8.250 nan 0.000 0.290 169 S N 0.157 115.962 115.700 0.176 0.000 2.565 169 S HA 0.171 4.687 4.470 0.076 0.000 0.269 169 S C -1.025 173.741 174.600 0.277 0.000 1.153 169 S CA -1.175 57.145 58.200 0.200 0.000 0.835 169 S CB 1.201 64.509 63.200 0.181 0.000 1.122 169 S HN 0.448 nan 8.310 nan 0.000 0.462 170 N N 1.681 120.455 118.700 0.124 0.000 2.479 170 N HA 0.006 4.791 4.740 0.076 0.000 0.257 170 N C 1.606 177.104 175.510 -0.020 0.000 1.232 170 N CA 0.238 53.347 53.050 0.097 0.000 0.920 170 N CB 0.455 38.947 38.487 0.008 0.000 1.105 170 N HN 0.942 nan 8.380 nan 0.000 0.444 171 W N 5.184 126.427 121.300 -0.096 0.000 2.350 171 W HA -0.142 4.563 4.660 0.075 0.000 0.289 171 W C 1.133 177.525 176.519 -0.212 0.000 1.215 171 W CA 0.373 57.583 57.345 -0.225 0.000 1.236 171 W CB -0.738 28.698 29.460 -0.039 0.000 1.130 171 W HN 0.586 nan 8.180 nan 0.000 0.541 172 R N 0.798 120.639 120.500 -1.098 0.000 2.092 172 R HA -0.045 4.340 4.340 0.076 0.000 0.231 172 R C 2.557 178.590 176.300 -0.445 0.000 1.119 172 R CA 1.752 57.300 56.100 -0.920 0.000 0.970 172 R CB -0.602 29.099 30.300 -0.998 0.000 0.864 172 R HN 0.244 nan 8.270 nan 0.000 0.440 173 L N 0.042 121.019 121.223 -0.410 0.000 2.093 173 L HA -0.119 4.266 4.340 0.076 0.000 0.208 173 L C 2.632 179.244 176.870 -0.430 0.000 1.085 173 L CA 1.115 55.729 54.840 -0.377 0.000 0.755 173 L CB -0.607 41.276 42.059 -0.294 0.000 0.904 173 L HN 0.246 nan 8.230 nan 0.000 0.435 174 A N -0.157 122.338 122.820 -0.541 0.000 1.898 174 A HA -0.119 4.246 4.320 0.076 0.000 0.216 174 A C 2.358 179.250 177.584 -1.154 0.000 1.181 174 A CA 1.531 53.106 52.037 -0.769 0.000 0.620 174 A CB -0.741 17.723 19.000 -0.893 0.000 0.819 174 A HN 0.160 nan 8.150 nan 0.000 0.442 175 V N 0.256 119.585 119.914 -0.975 0.000 2.295 175 V HA -0.282 3.883 4.120 0.076 0.000 0.246 175 V C 2.450 178.183 176.094 -0.600 0.000 1.049 175 V CA 2.368 64.161 62.300 -0.845 0.000 1.024 175 V CB -0.856 30.716 31.823 -0.418 0.000 0.648 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 E N 0.107 120.064 120.200 -0.406 0.000 2.077 176 E HA -0.260 4.136 4.350 0.076 0.000 0.193 176 E C 2.093 178.508 176.600 -0.307 0.000 0.989 176 E CA 1.494 57.742 56.400 -0.254 0.000 0.800 176 E CB -0.278 29.343 29.700 -0.131 0.000 0.746 176 E HN 0.658 nan 8.360 nan 0.000 0.452 177 N N 0.501 118.953 118.700 -0.413 0.000 2.084 177 N HA -0.138 4.647 4.740 0.076 0.000 0.190 177 N C 1.935 177.026 175.510 -0.698 0.000 1.030 177 N CA 1.755 54.494 53.050 -0.519 0.000 0.849 177 N CB -0.405 37.796 38.487 -0.477 0.000 1.012 177 N HN 0.132 nan 8.380 nan 0.000 0.423 178 G N -1.186 107.321 108.800 -0.488 0.000 2.442 178 G HA2 -0.234 3.771 3.960 0.076 0.000 0.219 178 G HA3 -0.234 3.771 3.960 0.076 0.000 0.219 178 G C 1.137 176.003 174.900 -0.057 0.000 1.141 178 G CA 0.511 45.481 45.100 -0.217 0.000 0.763 178 G HN 0.412 nan 8.290 nan 0.000 0.554 179 F N 1.334 121.108 119.950 -0.294 0.000 2.765 179 F HA 0.299 4.871 4.527 0.076 0.000 0.302 179 F C 0.578 176.291 175.800 -0.145 0.000 1.111 179 F CA -1.241 56.625 58.000 -0.223 0.000 1.359 179 F CB 0.196 38.992 39.000 -0.340 0.000 1.097 179 F HN -0.043 nan 8.300 nan 0.000 0.577 180 D N 1.807 122.099 120.400 -0.180 0.000 2.349 180 D HA 0.034 4.719 4.640 0.076 0.000 0.266 180 D C -1.801 174.537 176.300 0.063 0.000 1.293 180 D CA -1.760 52.174 54.000 -0.111 0.000 0.926 180 D CB 1.404 42.135 40.800 -0.115 0.000 1.090 180 D HN 0.088 nan 8.370 nan 0.000 0.502 181 P HA -0.103 nan 4.420 nan 0.000 0.215 181 P C 1.129 178.551 177.300 0.205 0.000 1.157 181 P CA 0.955 64.035 63.100 -0.034 0.000 0.868 181 P CB 0.280 31.841 31.700 -0.230 0.000 0.788 182 S N -1.314 114.489 115.700 0.172 0.000 2.522 182 S HA -0.115 4.401 4.470 0.076 0.000 0.227 182 S C 1.678 176.376 174.600 0.163 0.000 0.986 182 S CA 0.445 58.766 58.200 0.200 0.000 0.929 182 S CB -1.188 62.170 63.200 0.263 0.000 0.769 182 S HN 0.452 nan 8.310 nan 0.000 0.529 183 H N 0.977 120.080 119.070 0.056 0.000 2.561 183 H HA 0.167 4.769 4.556 0.076 0.000 0.278 183 H C 1.755 177.070 175.328 -0.023 0.000 1.014 183 H CA 0.470 56.512 56.048 -0.011 0.000 1.211 183 H CB -0.599 29.114 29.762 -0.082 0.000 1.365 183 H HN 0.435 nan 8.280 nan 0.000 0.594 184 I N 0.572 120.904 120.570 -0.396 0.000 2.502 184 I HA -0.329 3.886 4.170 0.076 0.000 0.258 184 I C 2.192 178.204 176.117 -0.176 0.000 1.172 184 I CA 0.986 62.114 61.300 -0.286 0.000 1.430 184 I CB -0.436 37.515 38.000 -0.082 0.000 1.086 184 I HN 0.164 nan 8.210 nan 0.000 0.440 185 Y N 2.099 122.260 120.300 -0.232 0.000 2.256 185 Y HA -0.263 4.332 4.550 0.075 0.000 0.288 185 Y C 2.195 177.971 175.900 -0.207 0.000 1.155 185 Y CA 2.223 60.214 58.100 -0.183 0.000 1.203 185 Y CB -0.415 37.968 38.460 -0.129 0.000 0.980 185 Y HN 0.411 nan 8.280 nan 0.000 0.530 186 I N -2.821 117.556 120.570 -0.321 0.000 3.001 186 I HA -0.177 4.039 4.170 0.076 0.000 0.268 186 I C 1.193 176.990 176.117 -0.533 0.000 1.267 186 I CA 1.387 62.417 61.300 -0.449 0.000 1.472 186 I CB -0.524 37.149 38.000 -0.546 0.000 1.089 186 I HN 0.142 nan 8.210 nan 0.000 0.468 187 H N 2.521 121.382 119.070 -0.348 0.000 2.551 187 H HA 0.113 4.714 4.556 0.075 0.000 0.271 187 H C 1.691 176.896 175.328 -0.205 0.000 0.984 187 H CA 0.571 56.388 56.048 -0.385 0.000 1.164 187 H CB 0.070 29.470 29.762 -0.603 0.000 1.437 187 H HN 0.593 nan 8.280 nan 0.000 0.550 188 K N 0.497 120.804 120.400 -0.155 0.000 2.218 188 K HA -0.133 4.232 4.320 0.076 0.000 0.205 188 K C 0.231 176.794 176.600 -0.061 0.000 1.046 188 K CA 1.717 57.924 56.287 -0.134 0.000 0.933 188 K CB 0.167 32.498 32.500 -0.282 0.000 0.728 188 K HN 0.027 nan 8.250 nan 0.000 0.454 189 D N 1.057 121.424 120.400 -0.056 0.000 2.395 189 D HA 0.026 4.711 4.640 0.076 0.000 0.213 189 D C -0.198 176.130 176.300 0.046 0.000 1.110 189 D CA 0.061 54.058 54.000 -0.005 0.000 0.835 189 D CB 0.643 41.432 40.800 -0.018 0.000 0.965 189 D HN 0.164 nan 8.370 nan 0.000 0.505 190 S N 1.033 116.779 115.700 0.076 0.000 2.552 190 S HA 0.013 4.528 4.470 0.076 0.000 0.289 190 S C 1.911 176.604 174.600 0.155 0.000 1.304 190 S CA -0.546 57.735 58.200 0.136 0.000 1.063 190 S CB 0.374 63.694 63.200 0.199 0.000 0.848 190 S HN 0.263 nan 8.310 nan 0.000 0.499 191 I N 3.237 123.891 120.570 0.141 0.000 2.423 191 I HA -0.084 4.131 4.170 0.076 0.000 0.254 191 I C 2.020 178.215 176.117 0.131 0.000 1.151 191 I CA 1.153 62.520 61.300 0.113 0.000 1.421 191 I CB -0.482 37.571 38.000 0.087 0.000 1.079 191 I HN 0.581 nan 8.210 nan 0.000 0.431 192 L N 1.211 122.552 121.223 0.198 0.000 2.083 192 L HA -0.101 4.284 4.340 0.076 0.000 0.209 192 L C 2.406 179.367 176.870 0.151 0.000 1.083 192 L CA 1.598 56.548 54.840 0.182 0.000 0.752 192 L CB -0.478 41.727 42.059 0.242 0.000 0.899 192 L HN 0.095 nan 8.230 nan 0.000 0.433 193 V N 0.257 120.287 119.914 0.194 0.000 2.233 193 V HA -0.357 3.808 4.120 0.076 0.000 0.247 193 V C 2.649 178.805 176.094 0.103 0.000 1.050 193 V CA 2.435 64.827 62.300 0.154 0.000 1.010 193 V CB -0.806 31.110 31.823 0.155 0.000 0.637 193 V HN 0.594 nan 8.190 nan 0.000 0.444 194 K N -0.041 120.413 120.400 0.090 0.000 2.007 194 K HA -0.194 4.171 4.320 0.076 0.000 0.206 194 K C 1.793 178.428 176.600 0.058 0.000 1.047 194 K CA 1.946 58.274 56.287 0.069 0.000 0.937 194 K CB -0.337 32.198 32.500 0.059 0.000 0.718 194 K HN 0.401 nan 8.250 nan 0.000 0.438 195 D N 0.486 120.920 120.400 0.056 0.000 2.263 195 D HA -0.129 4.557 4.640 0.076 0.000 0.208 195 D C 0.901 177.224 176.300 0.038 0.000 0.971 195 D CA 1.042 55.064 54.000 0.037 0.000 0.867 195 D CB -0.098 40.719 40.800 0.028 0.000 0.929 195 D HN 0.253 nan 8.370 nan 0.000 0.492 196 N N 0.072 118.809 118.700 0.061 0.000 2.291 196 N HA 0.007 4.793 4.740 0.076 0.000 0.244 196 N C -1.037 174.511 175.510 0.064 0.000 1.216 196 N CA -0.113 52.981 53.050 0.074 0.000 0.879 196 N CB 0.249 38.804 38.487 0.114 0.000 1.167 196 N HN -0.217 nan 8.380 nan 0.000 0.515 197 D N 0.292 120.728 120.400 0.060 0.000 2.704 197 D HA -0.209 4.476 4.640 0.076 0.000 0.232 197 D C -0.878 175.462 176.300 0.067 0.000 1.183 197 D CA 0.618 54.655 54.000 0.062 0.000 0.647 197 D CB -0.932 39.901 40.800 0.054 0.000 1.013 197 D HN 0.386 nan 8.370 nan 0.000 0.415 198 L N -0.094 121.173 121.223 0.075 0.000 2.399 198 L HA 0.629 5.014 4.340 0.076 0.000 0.266 198 L C 1.047 177.981 176.870 0.107 0.000 1.114 198 L CA -0.594 54.296 54.840 0.083 0.000 0.804 198 L CB 1.239 43.351 42.059 0.089 0.000 1.146 198 L HN 0.264 nan 8.230 nan 0.000 0.451 199 A N 3.469 126.363 122.820 0.124 0.000 2.274 199 A HA 0.680 5.046 4.320 0.076 0.000 0.309 199 A C -0.894 176.805 177.584 0.191 0.000 1.226 199 A CA -0.284 51.854 52.037 0.169 0.000 0.853 199 A CB 0.713 19.816 19.000 0.172 0.000 1.146 199 A HN 0.511 nan 8.150 nan 0.000 0.518 200 L N 5.025 126.363 121.223 0.192 0.000 2.541 200 L HA 0.521 4.907 4.340 0.076 0.000 0.266 200 L C -2.719 174.042 176.870 -0.182 0.000 0.966 200 L CA -1.270 53.609 54.840 0.065 0.000 0.871 200 L CB 2.443 44.555 42.059 0.088 0.000 1.232 200 L HN 0.410 nan 8.230 nan 0.000 0.408 201 P HA 0.301 nan 4.420 nan 0.000 0.274 201 P C 0.535 177.443 177.300 -0.654 0.000 1.256 201 P CA -0.299 62.116 63.100 -1.143 0.000 0.795 201 P CB 0.824 31.811 31.700 -1.188 0.000 1.038 202 L N -0.878 119.990 121.223 -0.592 0.000 2.375 202 L HA 0.322 4.708 4.340 0.076 0.000 0.215 202 L C 1.285 177.991 176.870 -0.273 0.000 1.108 202 L CA 0.743 55.429 54.840 -0.256 0.000 0.830 202 L CB -0.416 41.591 42.059 -0.086 0.000 0.959 202 L HN 0.598 nan 8.230 nan 0.000 0.457 203 G N -1.137 107.314 108.800 -0.581 0.000 2.348 203 G HA2 0.386 4.392 3.960 0.076 0.000 0.296 203 G HA3 0.386 4.392 3.960 0.076 0.000 0.296 203 G C -1.944 172.353 174.900 -1.004 0.000 1.258 203 G CA -0.618 44.118 45.100 -0.607 0.000 0.868 203 G HN -0.163 nan 8.290 nan 0.000 0.488 204 F N -0.012 119.886 119.950 -0.087 0.000 2.591 204 F HA 0.722 5.294 4.527 0.075 0.000 0.309 204 F C 0.313 176.072 175.800 -0.069 0.000 1.098 204 F CA -0.621 57.331 58.000 -0.080 0.000 0.937 204 F CB 2.684 41.629 39.000 -0.091 0.000 1.250 204 F HN 0.726 nan 8.300 nan 0.000 0.447 205 A N 3.654 126.558 122.820 0.139 0.000 2.341 205 A HA 0.736 5.101 4.320 0.076 0.000 0.326 205 A C -2.716 174.914 177.584 0.077 0.000 1.402 205 A CA -1.754 50.328 52.037 0.075 0.000 0.957 205 A CB -0.149 18.888 19.000 0.062 0.000 1.151 205 A HN 0.388 nan 8.150 nan 0.000 0.533 206 P HA 0.320 nan 4.420 nan 0.000 0.268 206 P C 0.493 177.810 177.300 0.029 0.000 1.208 206 P CA 0.385 63.492 63.100 0.010 0.000 0.777 206 P CB 0.951 32.624 31.700 -0.044 0.000 0.875 207 G N -0.245 108.583 108.800 0.048 0.000 2.660 207 G HA2 0.640 4.645 3.960 0.076 0.000 0.294 207 G HA3 0.640 4.645 3.960 0.076 0.000 0.294 207 G C -0.417 174.483 174.900 0.001 0.000 1.369 207 G CA -0.269 44.860 45.100 0.048 0.000 0.912 207 G HN 0.798 nan 8.290 nan 0.000 0.479 208 G N 0.589 109.334 108.800 -0.092 0.000 2.741 208 G HA2 0.244 4.249 3.960 0.076 0.000 0.222 208 G HA3 0.244 4.249 3.960 0.076 0.000 0.222 208 G C -0.150 174.690 174.900 -0.100 0.000 1.364 208 G CA 0.401 45.383 45.100 -0.197 0.000 0.866 208 G HN 1.499 nan 8.290 nan 0.000 0.555 209 D N -1.105 119.236 120.400 -0.098 0.000 2.466 209 D HA 0.529 5.215 4.640 0.076 0.000 0.262 209 D C 1.622 177.907 176.300 -0.026 0.000 1.177 209 D CA -0.132 53.839 54.000 -0.049 0.000 1.035 209 D CB 0.504 41.279 40.800 -0.041 0.000 1.105 209 D HN 0.651 nan 8.370 nan 0.000 0.551 210 R N -0.279 120.214 120.500 -0.012 0.000 2.094 210 R HA -0.248 4.138 4.340 0.076 0.000 0.239 210 R C 1.781 178.084 176.300 0.006 0.000 1.137 210 R CA 1.821 57.920 56.100 -0.002 0.000 0.943 210 R CB -0.296 30.010 30.300 0.009 0.000 0.850 210 R HN 0.415 nan 8.270 nan 0.000 0.433 211 K N 0.873 121.279 120.400 0.009 0.000 2.127 211 K HA -0.195 4.170 4.320 0.076 0.000 0.208 211 K C 1.934 178.550 176.600 0.027 0.000 1.047 211 K CA 1.942 58.240 56.287 0.019 0.000 0.927 211 K CB -0.069 32.440 32.500 0.015 0.000 0.716 211 K HN 0.398 nan 8.250 nan 0.000 0.450 212 Q N -0.658 119.158 119.800 0.026 0.000 2.435 212 Q HA -0.044 4.341 4.340 0.076 0.000 0.207 212 Q C 1.461 177.508 176.000 0.078 0.000 0.956 212 Q CA 0.478 56.323 55.803 0.071 0.000 0.917 212 Q CB 0.256 29.038 28.738 0.074 0.000 0.997 212 Q HN 0.325 nan 8.270 nan 0.000 0.497 213 Q N -0.077 119.741 119.800 0.030 0.000 2.369 213 Q HA -0.017 4.369 4.340 0.076 0.000 0.206 213 Q C 0.978 176.970 176.000 -0.014 0.000 0.963 213 Q CA 1.024 56.822 55.803 -0.009 0.000 0.894 213 Q CB 0.362 29.076 28.738 -0.041 0.000 0.965 213 Q HN 0.406 nan 8.270 nan 0.000 0.475 214 T N -2.931 111.638 114.554 0.024 0.000 2.787 214 T HA 0.634 5.030 4.350 0.076 0.000 0.297 214 T C -1.099 173.644 174.700 0.072 0.000 1.221 214 T CA -1.095 61.040 62.100 0.059 0.000 1.006 214 T CB 2.473 71.391 68.868 0.083 0.000 1.328 214 T HN 0.029 nan 8.240 nan 0.000 0.509 215 R N 1.236 121.803 120.500 0.111 0.000 2.468 215 R HA 0.615 5.000 4.340 0.076 0.000 0.302 215 R C -1.534 174.833 176.300 0.113 0.000 1.041 215 R CA -0.620 55.540 56.100 0.100 0.000 0.899 215 R CB 1.384 31.731 30.300 0.079 0.000 1.167 215 R HN 0.620 nan 8.270 nan 0.000 0.483 216 V N 5.342 125.296 119.914 0.067 0.000 2.455 216 V HA 0.177 4.342 4.120 0.076 0.000 0.273 216 V C 0.081 176.201 176.094 0.043 0.000 1.045 216 V CA -0.489 61.831 62.300 0.034 0.000 0.976 216 V CB 1.393 33.238 31.823 0.037 0.000 0.993 216 V HN 0.459 nan 8.190 nan 0.000 0.475 217 V N 5.576 125.500 119.914 0.017 0.000 2.348 217 V HA 0.353 4.519 4.120 0.076 0.000 0.270 217 V C 0.333 176.447 176.094 0.034 0.000 1.037 217 V CA -0.121 62.231 62.300 0.087 0.000 0.872 217 V CB 1.144 33.099 31.823 0.220 0.000 1.002 217 V HN 1.167 nan 8.190 nan 0.000 0.464 218 D N 1.392 121.798 120.400 0.011 0.000 2.602 218 D HA 0.051 4.737 4.640 0.076 0.000 0.265 218 D C 0.389 176.674 176.300 -0.024 0.000 1.454 218 D CA -0.161 53.786 54.000 -0.088 0.000 0.795 218 D CB 0.342 41.054 40.800 -0.147 0.000 1.140 218 D HN 0.538 nan 8.370 nan 0.000 0.486 219 D N -0.678 119.742 120.400 0.033 0.000 2.563 219 D HA 0.016 4.701 4.640 0.076 0.000 0.237 219 D C -0.379 175.953 176.300 0.053 0.000 1.282 219 D CA -0.330 53.692 54.000 0.038 0.000 0.816 219 D CB 0.109 40.933 40.800 0.040 0.000 1.066 219 D HN 0.129 nan 8.370 nan 0.000 0.501 220 D N 1.251 121.697 120.400 0.076 0.000 2.414 220 D HA -0.065 4.620 4.640 0.076 0.000 0.242 220 D C 1.300 177.622 176.300 0.036 0.000 1.129 220 D CA -0.222 53.824 54.000 0.077 0.000 0.885 220 D CB 2.647 43.514 40.800 0.111 0.000 1.198 220 D HN -0.119 nan 8.370 nan 0.000 0.437 221 V N 4.442 124.369 119.914 0.022 0.000 2.343 221 V HA -0.232 3.933 4.120 0.076 0.000 0.247 221 V C 2.161 178.253 176.094 -0.004 0.000 1.051 221 V CA 2.411 64.715 62.300 0.007 0.000 1.036 221 V CB -0.206 31.617 31.823 0.000 0.000 0.654 221 V HN 0.624 nan 8.190 nan 0.000 0.451 222 V N -0.963 118.942 119.914 -0.015 0.000 3.510 222 V HA 0.389 4.555 4.120 0.076 0.000 0.270 222 V C 1.748 177.836 176.094 -0.011 0.000 1.201 222 V CA 1.226 63.510 62.300 -0.028 0.000 1.166 222 V CB -0.826 30.962 31.823 -0.060 0.000 0.825 222 V HN 1.140 nan 8.190 nan 0.000 0.484 223 G N 1.339 110.143 108.800 0.007 0.000 2.176 223 G HA2 -0.301 3.705 3.960 0.076 0.000 0.253 223 G HA3 -0.301 3.705 3.960 0.076 0.000 0.253 223 G C 0.356 175.284 174.900 0.047 0.000 0.979 223 G CA 0.140 45.253 45.100 0.023 0.000 0.641 223 G HN 1.064 nan 8.290 nan 0.000 0.530 224 R N -0.039 120.491 120.500 0.050 0.000 2.590 224 R HA 0.618 5.003 4.340 0.076 0.000 0.274 224 R C -0.515 175.931 176.300 0.244 0.000 1.061 224 R CA -0.094 56.075 56.100 0.115 0.000 1.081 224 R CB 0.682 30.956 30.300 -0.044 0.000 0.984 224 R HN 0.005 nan 8.270 nan 0.000 0.448 225 K N 1.613 122.197 120.400 0.307 0.000 2.376 225 K HA 0.549 4.915 4.320 0.076 0.000 0.257 225 K C -0.451 176.304 176.600 0.258 0.000 0.939 225 K CA -0.625 55.779 56.287 0.195 0.000 0.809 225 K CB 2.215 34.728 32.500 0.023 0.000 1.121 225 K HN 0.983 nan 8.250 nan 0.000 0.425 226 G N 0.014 108.765 108.800 -0.083 0.000 2.619 226 G HA2 0.576 4.582 3.960 0.076 0.000 0.305 226 G HA3 0.576 4.582 3.960 0.076 0.000 0.305 226 G C -1.685 172.815 174.900 -0.667 0.000 1.330 226 G CA -0.493 44.219 45.100 -0.646 0.000 0.789 226 G HN 0.216 nan 8.290 nan 0.000 0.487 227 V N -0.128 119.263 119.914 -0.871 0.000 2.808 227 V HA 0.505 4.671 4.120 0.076 0.000 0.308 227 V C -1.543 174.268 176.094 -0.473 0.000 1.099 227 V CA -0.790 61.233 62.300 -0.462 0.000 0.920 227 V CB 1.714 33.418 31.823 -0.198 0.000 1.014 227 V HN 0.675 nan 8.190 nan 0.000 0.425 228 Y N 1.503 121.739 120.300 -0.107 0.000 2.342 228 Y HA 0.480 5.075 4.550 0.076 0.000 0.334 228 Y C 0.296 176.272 175.900 0.126 0.000 1.067 228 Y CA -0.392 57.723 58.100 0.025 0.000 1.128 228 Y CB 1.403 39.861 38.460 -0.002 0.000 1.200 228 Y HN 0.717 nan 8.280 nan 0.000 0.464 229 D N 3.833 124.384 120.400 0.250 0.000 2.339 229 D HA 0.189 4.875 4.640 0.076 0.000 0.241 229 D C -0.384 175.878 176.300 -0.064 0.000 1.183 229 D CA 0.085 54.049 54.000 -0.059 0.000 0.859 229 D CB 0.500 41.079 40.800 -0.368 0.000 1.067 229 D HN 0.578 nan 8.370 nan 0.000 0.484 230 L N 4.837 126.013 121.223 -0.078 0.000 2.965 230 L HA 0.287 4.672 4.340 0.076 0.000 0.254 230 L C 1.988 178.762 176.870 -0.160 0.000 1.220 230 L CA -0.340 54.442 54.840 -0.096 0.000 1.023 230 L CB 0.055 42.089 42.059 -0.041 0.000 1.355 230 L HN 0.497 nan 8.230 nan 0.000 0.545 231 I N 0.822 121.235 120.570 -0.262 0.000 2.335 231 I HA -0.216 4.000 4.170 0.076 0.000 0.251 231 I C 2.062 178.002 176.117 -0.296 0.000 1.129 231 I CA 1.559 62.675 61.300 -0.307 0.000 1.402 231 I CB 0.235 37.939 38.000 -0.492 0.000 1.069 231 I HN 0.398 nan 8.210 nan 0.000 0.424 232 G N -0.444 108.148 108.800 -0.346 0.000 2.920 232 G HA2 -0.081 3.924 3.960 0.076 0.000 0.208 232 G HA3 -0.081 3.924 3.960 0.076 0.000 0.208 232 G C 1.261 176.091 174.900 -0.118 0.000 1.159 232 G CA -0.039 44.947 45.100 -0.191 0.000 0.784 232 G HN 0.461 nan 8.290 nan 0.000 0.535 233 E N -0.261 119.827 120.200 -0.187 0.000 2.371 233 E HA 0.017 4.412 4.350 0.076 0.000 0.194 233 E C 0.900 177.187 176.600 -0.523 0.000 1.012 233 E CA 0.475 56.676 56.400 -0.331 0.000 0.860 233 E CB 0.158 29.612 29.700 -0.411 0.000 0.811 233 E HN 0.476 nan 8.360 nan 0.000 0.502 234 H N -1.706 117.354 119.070 -0.016 0.000 3.787 234 H HA 0.200 4.802 4.556 0.076 0.000 0.262 234 H C 0.623 175.959 175.328 0.012 0.000 1.181 234 H CA 0.235 56.282 56.048 -0.002 0.000 1.159 234 H CB 0.810 30.565 29.762 -0.011 0.000 1.563 234 H HN -0.002 nan 8.280 nan 0.000 0.699 235 G N 1.233 110.093 108.800 0.099 0.000 2.425 235 G HA2 0.430 4.436 3.960 0.076 0.000 0.302 235 G HA3 0.430 4.436 3.960 0.076 0.000 0.302 235 G C -0.365 174.620 174.900 0.141 0.000 1.159 235 G CA -0.251 44.913 45.100 0.107 0.000 0.865 235 G HN -0.013 nan 8.290 nan 0.000 0.515 236 V N 4.096 124.095 119.914 0.143 0.000 2.385 236 V HA 0.265 4.431 4.120 0.076 0.000 0.269 236 V C -1.545 174.649 176.094 0.167 0.000 1.043 236 V CA -1.310 61.078 62.300 0.147 0.000 0.906 236 V CB 1.356 33.246 31.823 0.112 0.000 0.995 236 V HN 0.666 nan 8.190 nan 0.000 0.467 237 P HA 0.109 nan 4.420 nan 0.000 0.269 237 P C -0.596 176.664 177.300 -0.066 0.000 1.209 237 P CA 0.026 63.147 63.100 0.035 0.000 0.776 237 P CB 1.145 32.928 31.700 0.138 0.000 0.876 238 V N 4.318 124.031 119.914 -0.334 0.000 2.364 238 V HA 0.150 4.316 4.120 0.076 0.000 0.272 238 V C 0.747 176.591 176.094 -0.417 0.000 1.036 238 V CA 0.284 62.445 62.300 -0.233 0.000 0.880 238 V CB -0.026 31.673 31.823 -0.206 0.000 0.991 238 V HN 0.488 nan 8.190 nan 0.000 0.460 239 F N 1.309 121.242 119.950 -0.029 0.000 2.752 239 F HA 0.321 4.893 4.527 0.076 0.000 0.310 239 F C 1.173 176.990 175.800 0.030 0.000 1.097 239 F CA -0.107 57.875 58.000 -0.031 0.000 1.238 239 F CB 0.831 39.870 39.000 0.064 0.000 1.061 239 F HN 0.404 nan 8.300 nan 0.000 0.591 240 E N 0.736 121.049 120.200 0.189 0.000 2.149 240 E HA 0.374 4.769 4.350 0.076 0.000 0.255 240 E C -0.052 176.593 176.600 0.076 0.000 0.888 240 E CA -0.485 56.002 56.400 0.144 0.000 0.742 240 E CB 1.334 31.123 29.700 0.147 0.000 1.164 240 E HN 0.149 nan 8.360 nan 0.000 0.422 241 G N 2.282 111.120 108.800 0.062 0.000 2.355 241 G HA2 0.324 4.329 3.960 0.076 0.000 0.276 241 G HA3 0.324 4.329 3.960 0.076 0.000 0.276 241 G C 0.120 175.044 174.900 0.039 0.000 1.198 241 G CA -0.153 44.972 45.100 0.040 0.000 0.876 241 G HN 0.365 nan 8.290 nan 0.000 0.478 242 T N -0.485 114.082 114.554 0.022 0.000 2.908 242 T HA 0.730 5.125 4.350 0.076 0.000 0.290 242 T C -0.350 174.353 174.700 0.005 0.000 1.034 242 T CA -0.827 61.285 62.100 0.020 0.000 1.010 242 T CB 1.946 70.827 68.868 0.023 0.000 1.068 242 T HN 0.322 nan 8.240 nan 0.000 0.481 243 I N 1.442 122.017 120.570 0.007 0.000 2.468 243 I HA 0.523 4.739 4.170 0.076 0.000 0.285 243 I C 1.048 177.166 176.117 0.002 0.000 1.039 243 I CA -0.691 60.608 61.300 -0.002 0.000 1.074 243 I CB 1.629 39.627 38.000 -0.003 0.000 1.228 243 I HN 1.144 nan 8.210 nan 0.000 0.436 244 G N 4.129 112.929 108.800 -0.000 0.000 2.203 244 G HA2 -0.185 3.821 3.960 0.076 0.000 0.263 244 G HA3 -0.185 3.821 3.960 0.076 0.000 0.263 244 G C 1.001 175.905 174.900 0.007 0.000 1.012 244 G CA 0.565 45.666 45.100 0.002 0.000 0.749 244 G HN 1.537 nan 8.290 nan 0.000 0.512 245 G N -1.568 107.238 108.800 0.010 0.000 2.176 245 G HA2 -0.233 3.773 3.960 0.076 0.000 0.253 245 G HA3 -0.233 3.773 3.960 0.076 0.000 0.253 245 G C 0.088 174.999 174.900 0.018 0.000 0.979 245 G CA 0.913 46.022 45.100 0.015 0.000 0.641 245 G HN 1.100 nan 8.290 nan 0.000 0.530 246 E N 0.174 120.385 120.200 0.017 0.000 2.191 246 E HA 0.499 4.894 4.350 0.076 0.000 0.278 246 E C 0.073 176.689 176.600 0.028 0.000 0.972 246 E CA -0.902 55.511 56.400 0.021 0.000 0.804 246 E CB 2.452 32.163 29.700 0.018 0.000 1.110 246 E HN 0.089 nan 8.360 nan 0.000 0.394 247 V N 3.468 123.403 119.914 0.035 0.000 2.446 247 V HA -0.037 4.128 4.120 0.076 0.000 0.276 247 V C 1.126 177.246 176.094 0.045 0.000 1.030 247 V CA 0.169 62.497 62.300 0.046 0.000 1.033 247 V CB 0.550 32.408 31.823 0.058 0.000 0.993 247 V HN 0.678 nan 8.190 nan 0.000 0.477 248 V N 2.102 122.045 119.914 0.047 0.000 3.645 248 V HA 0.522 4.687 4.120 0.076 0.000 0.275 248 V C 0.457 176.585 176.094 0.057 0.000 1.356 248 V CA 0.096 62.424 62.300 0.046 0.000 1.051 248 V CB 0.151 31.998 31.823 0.040 0.000 0.828 248 V HN 0.751 nan 8.190 nan 0.000 0.441 249 R N 0.285 120.827 120.500 0.069 0.000 2.629 249 R HA 0.576 4.961 4.340 0.076 0.000 0.266 249 R C -1.468 174.879 176.300 0.079 0.000 1.051 249 R CA -0.202 55.941 56.100 0.072 0.000 0.895 249 R CB 1.758 32.113 30.300 0.092 0.000 1.246 249 R HN 0.448 nan 8.270 nan 0.000 0.459 250 E N 1.000 121.244 120.200 0.073 0.000 2.299 250 E HA 0.520 4.915 4.350 0.076 0.000 0.265 250 E C -0.314 176.281 176.600 -0.008 0.000 0.911 250 E CA -1.075 55.379 56.400 0.089 0.000 0.789 250 E CB 1.988 31.803 29.700 0.193 0.000 1.246 250 E HN 0.738 nan 8.360 nan 0.000 0.427 251 G N 0.294 109.051 108.800 -0.072 0.000 2.553 251 G HA2 0.468 4.473 3.960 0.076 0.000 0.278 251 G HA3 0.468 4.473 3.960 0.076 0.000 0.278 251 G C -0.745 173.993 174.900 -0.270 0.000 1.349 251 G CA -0.273 44.722 45.100 -0.175 0.000 1.037 251 G HN 0.478 nan 8.290 nan 0.000 0.508 252 A N -1.327 121.393 122.820 -0.166 0.000 2.290 252 A HA 0.607 4.972 4.320 0.076 0.000 0.310 252 A C -1.014 176.470 177.584 -0.167 0.000 1.202 252 A CA -0.586 51.371 52.037 -0.133 0.000 0.837 252 A CB 0.542 19.551 19.000 0.015 0.000 1.139 252 A HN 0.599 nan 8.150 nan 0.000 0.509 253 Y N 2.156 122.525 120.300 0.115 0.000 2.833 253 Y HA 0.341 4.936 4.550 0.076 0.000 0.339 253 Y C 1.513 177.425 175.900 0.020 0.000 1.032 253 Y CA -0.218 57.889 58.100 0.012 0.000 1.450 253 Y CB 0.022 38.450 38.460 -0.052 0.000 1.296 253 Y HN 0.768 nan 8.280 nan 0.000 0.535 254 G N 0.021 108.906 108.800 0.141 0.000 2.684 254 G HA2 0.049 4.054 3.960 0.076 0.000 0.255 254 G HA3 0.049 4.054 3.960 0.076 0.000 0.255 254 G C 0.791 175.745 174.900 0.090 0.000 1.219 254 G CA -0.280 44.884 45.100 0.107 0.000 0.901 254 G HN 0.252 nan 8.290 nan 0.000 0.548 255 E N -0.151 120.090 120.200 0.068 0.000 2.190 255 E HA -0.014 4.382 4.350 0.076 0.000 0.191 255 E C 0.667 177.299 176.600 0.053 0.000 0.978 255 E CA 0.552 56.984 56.400 0.054 0.000 0.839 255 E CB 0.109 29.834 29.700 0.041 0.000 0.787 255 E HN 0.423 nan 8.360 nan 0.000 0.473 256 K N 1.819 122.251 120.400 0.053 0.000 2.378 256 K HA 0.132 4.497 4.320 0.076 0.000 0.288 256 K C -0.026 176.609 176.600 0.058 0.000 1.057 256 K CA -0.035 56.279 56.287 0.044 0.000 0.971 256 K CB 0.915 33.434 32.500 0.031 0.000 0.975 256 K HN -0.080 nan 8.250 nan 0.000 0.475 257 I N 5.034 125.638 120.570 0.055 0.000 2.312 257 I HA 0.135 4.350 4.170 0.076 0.000 0.291 257 I C 0.439 176.597 176.117 0.068 0.000 1.031 257 I CA -0.389 60.955 61.300 0.075 0.000 1.293 257 I CB 0.484 38.525 38.000 0.069 0.000 1.403 257 I HN 0.356 nan 8.210 nan 0.000 0.484 258 V N 2.805 122.779 119.914 0.099 0.000 3.167 258 V HA 0.902 5.068 4.120 0.076 0.000 0.310 258 V C 0.585 176.765 176.094 0.143 0.000 1.207 258 V CA -0.917 61.457 62.300 0.123 0.000 1.059 258 V CB 1.424 33.346 31.823 0.165 0.000 1.079 258 V HN 0.992 nan 8.190 nan 0.000 0.446 259 A N 1.593 124.500 122.820 0.145 0.000 2.560 259 A HA -0.228 4.137 4.320 0.076 0.000 0.299 259 A C 0.752 178.364 177.584 0.045 0.000 1.484 259 A CA 1.557 53.621 52.037 0.045 0.000 0.749 259 A CB -2.471 16.473 19.000 -0.093 0.000 1.072 259 A HN 1.714 nan 8.150 nan 0.000 0.426 260 N N -0.876 117.858 118.700 0.056 0.000 2.203 260 N HA 0.171 4.956 4.740 0.076 0.000 0.207 260 N C -0.143 175.390 175.510 0.039 0.000 1.130 260 N CA 0.109 53.185 53.050 0.043 0.000 0.861 260 N CB 0.575 39.094 38.487 0.053 0.000 1.005 260 N HN 0.382 nan 8.380 nan 0.000 0.507 261 D N 1.554 121.992 120.400 0.063 0.000 2.375 261 D HA 0.352 5.038 4.640 0.076 0.000 0.259 261 D C -1.139 175.245 176.300 0.141 0.000 1.235 261 D CA -0.334 53.741 54.000 0.125 0.000 0.924 261 D CB 0.758 41.636 40.800 0.130 0.000 1.143 261 D HN 0.178 nan 8.370 nan 0.000 0.529 262 I N 2.028 122.688 120.570 0.149 0.000 2.465 262 I HA 0.390 4.606 4.170 0.076 0.000 0.291 262 I C -0.115 176.098 176.117 0.159 0.000 1.014 262 I CA -0.646 60.730 61.300 0.127 0.000 1.093 262 I CB 1.947 39.989 38.000 0.069 0.000 1.267 262 I HN 0.245 nan 8.210 nan 0.000 0.431 263 S N 5.913 121.618 115.700 0.007 0.000 2.546 263 S HA 0.735 5.251 4.470 0.076 0.000 0.274 263 S C -1.058 173.208 174.600 -0.557 0.000 1.121 263 S CA -0.752 57.200 58.200 -0.413 0.000 0.887 263 S CB 2.491 65.113 63.200 -0.963 0.000 1.094 263 S HN 0.465 nan 8.310 nan 0.000 0.474 264 I N 1.602 121.497 120.570 -1.126 0.000 2.474 264 I HA 0.841 5.056 4.170 0.076 0.000 0.294 264 I C -1.934 173.586 176.117 -0.995 0.000 1.005 264 I CA -0.698 59.995 61.300 -1.012 0.000 1.113 264 I CB 1.092 38.183 38.000 -1.516 0.000 1.289 264 I HN 0.856 nan 8.210 nan 0.000 0.436 265 W N 6.456 127.561 121.300 -0.325 0.000 2.936 265 W HA 0.601 5.306 4.660 0.075 0.000 0.338 265 W C -1.004 175.552 176.519 0.061 0.000 1.121 265 W CA -0.678 56.603 57.345 -0.107 0.000 1.209 265 W CB 1.007 30.380 29.460 -0.144 0.000 1.420 265 W HN 0.248 nan 8.180 nan 0.000 0.516 266 L N 4.600 126.080 121.223 0.428 0.000 2.461 266 L HA 0.082 4.468 4.340 0.076 0.000 0.272 266 L C -0.798 176.197 176.870 0.209 0.000 1.197 266 L CA -1.088 53.962 54.840 0.351 0.000 0.836 266 L CB 0.796 42.981 42.059 0.210 0.000 1.105 266 L HN 0.254 nan 8.230 nan 0.000 0.477 267 P HA 0.044 nan 4.420 nan 0.000 0.241 267 P C 0.383 177.948 177.300 0.441 0.000 1.191 267 P CA 0.646 63.764 63.100 0.029 0.000 0.771 267 P CB 0.594 32.092 31.700 -0.336 0.000 0.929 268 G N -0.799 108.227 108.800 0.377 0.000 3.175 268 G HA2 0.181 4.186 3.960 0.076 0.000 0.235 268 G HA3 0.181 4.186 3.960 0.076 0.000 0.235 268 G C -1.600 173.380 174.900 0.133 0.000 3.842 268 G CA -0.260 45.083 45.100 0.406 0.000 0.513 268 G HN 0.252 nan 8.290 nan 0.000 0.341 269 V N 1.708 121.530 119.914 -0.154 0.000 2.686 269 V HA 0.877 5.043 4.120 0.076 0.000 0.306 269 V C -0.831 175.091 176.094 -0.287 0.000 1.065 269 V CA -1.046 60.915 62.300 -0.565 0.000 0.894 269 V CB 1.813 32.801 31.823 -1.391 0.000 1.004 269 V HN 0.776 nan 8.190 nan 0.000 0.424 270 L N 5.938 127.023 121.223 -0.231 0.000 2.322 270 L HA 0.659 5.044 4.340 0.076 0.000 0.279 270 L C -0.330 176.534 176.870 -0.009 0.000 1.036 270 L CA 0.040 54.847 54.840 -0.056 0.000 0.807 270 L CB 1.428 43.540 42.059 0.089 0.000 1.226 270 L HN 0.803 nan 8.230 nan 0.000 0.433 271 K N 4.145 124.585 120.400 0.067 0.000 2.413 271 K HA 0.626 4.992 4.320 0.076 0.000 0.257 271 K C -1.986 174.612 176.600 -0.004 0.000 0.946 271 K CA -0.641 55.674 56.287 0.046 0.000 0.823 271 K CB 1.529 34.164 32.500 0.225 0.000 1.109 271 K HN 0.494 nan 8.250 nan 0.000 0.427 272 V N 3.938 123.793 119.914 -0.098 0.000 2.409 272 V HA 0.369 4.534 4.120 0.076 0.000 0.291 272 V C -0.845 175.208 176.094 -0.069 0.000 1.020 272 V CA -0.921 61.335 62.300 -0.073 0.000 0.848 272 V CB 1.270 32.999 31.823 -0.157 0.000 0.990 272 V HN 0.847 nan 8.190 nan 0.000 0.430 273 N N 6.080 124.777 118.700 -0.006 0.000 2.336 273 N HA 0.599 5.385 4.740 0.076 0.000 0.290 273 N C -3.164 172.369 175.510 0.040 0.000 1.058 273 N CA -1.396 51.656 53.050 0.004 0.000 0.865 273 N CB 3.721 42.214 38.487 0.010 0.000 1.581 273 N HN 0.343 nan 8.380 nan 0.000 0.480 274 P HA 0.441 nan 4.420 nan 0.000 0.290 274 P C -1.458 175.889 177.300 0.077 0.000 1.275 274 P CA -0.251 62.852 63.100 0.005 0.000 0.841 274 P CB 1.105 32.791 31.700 -0.023 0.000 1.042 275 F N 3.162 122.989 119.950 -0.204 0.000 2.704 275 F HA 0.282 4.855 4.527 0.075 0.000 0.312 275 F C -2.266 173.345 175.800 -0.316 0.000 1.108 275 F CA -1.715 56.133 58.000 -0.253 0.000 1.005 275 F CB 2.192 41.055 39.000 -0.229 0.000 1.277 275 F HN 0.127 nan 8.300 nan 0.000 0.445 276 P HA 0.074 nan 4.420 nan 0.000 0.249 276 P C -0.700 176.018 177.300 -0.970 0.000 1.229 276 P CA 0.661 62.727 63.100 -1.724 0.000 0.788 276 P CB 0.224 31.124 31.700 -1.333 0.000 1.072 277 N N -0.243 118.026 118.700 -0.717 0.000 2.265 277 N HA 0.330 5.115 4.740 0.076 0.000 0.300 277 N C -2.243 173.120 175.510 -0.244 0.000 1.148 277 N CA -2.430 50.365 53.050 -0.425 0.000 0.772 277 N CB 1.608 39.811 38.487 -0.474 0.000 1.434 277 N HN -0.385 nan 8.380 nan 0.000 0.481 278 P HA -0.100 nan 4.420 nan 0.000 0.222 278 P C -0.456 176.800 177.300 -0.073 0.000 1.142 278 P CA 1.234 64.293 63.100 -0.068 0.000 0.788 278 P CB 0.101 31.785 31.700 -0.027 0.000 0.767 279 D N -3.279 117.058 120.400 -0.105 0.000 2.462 279 D HA 0.123 4.809 4.640 0.076 0.000 0.221 279 D C 0.401 176.609 176.300 -0.154 0.000 1.173 279 D CA 0.121 54.061 54.000 -0.100 0.000 0.831 279 D CB -0.267 40.491 40.800 -0.070 0.000 1.001 279 D HN 0.127 nan 8.370 nan 0.000 0.499 280 M N -0.235 119.245 119.600 -0.201 0.000 2.755 280 M HA 0.567 5.092 4.480 0.076 0.000 0.298 280 M C -0.694 175.500 176.300 -0.178 0.000 1.251 280 M CA -0.741 54.418 55.300 -0.235 0.000 0.817 280 M CB 2.951 35.322 32.600 -0.381 0.000 1.760 280 M HN -0.242 nan 8.290 nan 0.000 0.473 281 M N 0.813 120.309 119.600 -0.174 0.000 2.550 281 M HA 0.417 4.942 4.480 0.076 0.000 0.292 281 M C -1.333 174.774 176.300 -0.321 0.000 1.221 281 M CA -0.591 54.546 55.300 -0.271 0.000 0.873 281 M CB 2.934 35.303 32.600 -0.385 0.000 1.727 281 M HN 0.590 nan 8.290 nan 0.000 0.459 282 Q N 1.777 121.351 119.800 -0.376 0.000 2.340 282 Q HA 0.638 5.023 4.340 0.076 0.000 0.268 282 Q C -2.102 173.675 176.000 -0.372 0.000 1.031 282 Q CA -0.429 55.262 55.803 -0.186 0.000 0.804 282 Q CB 1.627 30.422 28.738 0.095 0.000 1.286 282 Q HN 0.589 nan 8.270 nan 0.000 0.448 283 F N 2.695 122.761 119.950 0.193 0.000 2.507 283 F HA 0.355 4.927 4.527 0.076 0.000 0.328 283 F C -0.377 175.492 175.800 0.114 0.000 1.136 283 F CA -0.667 57.378 58.000 0.074 0.000 0.930 283 F CB 1.656 40.747 39.000 0.152 0.000 1.166 283 F HN 0.458 nan 8.300 nan 0.000 0.436 284 E N 2.601 122.852 120.200 0.086 0.000 2.272 284 E HA 0.386 4.782 4.350 0.076 0.000 0.269 284 E C -1.771 174.701 176.600 -0.213 0.000 0.877 284 E CA -0.913 55.564 56.400 0.128 0.000 0.755 284 E CB 2.212 32.016 29.700 0.172 0.000 1.192 284 E HN 0.512 nan 8.360 nan 0.000 0.422 285 W N 2.192 123.408 121.300 -0.139 0.000 2.570 285 W HA 0.341 5.047 4.660 0.076 0.000 0.337 285 W C -0.993 175.416 176.519 -0.182 0.000 1.067 285 W CA -0.892 56.346 57.345 -0.179 0.000 1.229 285 W CB 1.747 31.209 29.460 0.003 0.000 1.355 285 W HN 0.608 nan 8.180 nan 0.000 0.555 286 Y N 1.113 121.753 120.300 0.566 0.000 2.805 286 Y HA 0.294 4.889 4.550 0.075 0.000 0.339 286 Y C 0.137 176.315 175.900 0.464 0.000 1.012 286 Y CA -0.853 57.548 58.100 0.501 0.000 1.262 286 Y CB 0.228 38.832 38.460 0.239 0.000 1.100 286 Y HN -0.134 nan 8.280 nan 0.000 0.559 287 V N 4.746 124.985 119.914 0.542 0.000 2.432 287 V HA 0.271 4.436 4.120 0.076 0.000 0.271 287 V C -2.233 173.929 176.094 0.113 0.000 1.046 287 V CA -2.285 60.176 62.300 0.270 0.000 0.945 287 V CB 1.078 33.061 31.823 0.267 0.000 0.992 287 V HN 0.419 nan 8.190 nan 0.000 0.471 288 P HA 0.246 nan 4.420 nan 0.000 0.266 288 P C 0.500 177.675 177.300 -0.209 0.000 1.215 288 P CA 0.305 63.255 63.100 -0.249 0.000 0.763 288 P CB 0.696 31.994 31.700 -0.671 0.000 0.806 289 I N 1.827 122.328 120.570 -0.116 0.000 2.947 289 I HA 0.068 4.283 4.170 0.076 0.000 0.263 289 I C 0.606 176.661 176.117 -0.103 0.000 1.130 289 I CA 0.941 62.143 61.300 -0.164 0.000 1.448 289 I CB 0.135 37.977 38.000 -0.265 0.000 1.222 289 I HN 0.403 nan 8.210 nan 0.000 0.453 290 D N -1.232 119.140 120.400 -0.048 0.000 2.768 290 D HA -0.018 4.668 4.640 0.076 0.000 0.327 290 D C 0.318 176.642 176.300 0.040 0.000 1.302 290 D CA -0.504 53.486 54.000 -0.016 0.000 0.897 290 D CB 0.135 40.928 40.800 -0.012 0.000 1.420 290 D HN 0.137 nan 8.370 nan 0.000 0.494 291 E N -0.424 119.805 120.200 0.048 0.000 2.267 291 E HA -0.203 4.193 4.350 0.076 0.000 0.197 291 E C 0.275 176.934 176.600 0.097 0.000 0.998 291 E CA 1.118 57.567 56.400 0.081 0.000 0.830 291 E CB -0.399 29.338 29.700 0.062 0.000 0.751 291 E HN 0.360 nan 8.360 nan 0.000 0.491 292 N N 0.548 119.295 118.700 0.079 0.000 2.220 292 N HA 0.031 4.816 4.740 0.076 0.000 0.195 292 N C 0.074 175.644 175.510 0.100 0.000 1.123 292 N CA 0.949 54.049 53.050 0.083 0.000 0.874 292 N CB 1.365 39.886 38.487 0.056 0.000 0.995 292 N HN 0.315 nan 8.380 nan 0.000 0.498 293 T N -1.161 113.452 114.554 0.099 0.000 2.864 293 T HA 0.465 4.861 4.350 0.076 0.000 0.299 293 T C -0.907 173.878 174.700 0.142 0.000 1.166 293 T CA -0.749 61.399 62.100 0.081 0.000 1.007 293 T CB 2.803 71.649 68.868 -0.037 0.000 1.219 293 T HN 0.217 nan 8.240 nan 0.000 0.506 294 H N -0.410 118.676 119.070 0.027 0.000 3.008 294 H HA 0.456 5.057 4.556 0.076 0.000 0.354 294 H C -2.081 173.293 175.328 0.076 0.000 1.252 294 H CA -0.925 55.163 56.048 0.066 0.000 1.117 294 H CB 0.638 30.550 29.762 0.251 0.000 1.857 294 H HN 0.604 nan 8.280 nan 0.000 0.547 295 Y N 1.119 121.576 120.300 0.261 0.000 2.313 295 Y HA 0.149 4.744 4.550 0.075 0.000 0.332 295 Y C -0.253 175.934 175.900 0.478 0.000 1.071 295 Y CA -0.410 57.834 58.100 0.240 0.000 1.169 295 Y CB 0.590 39.167 38.460 0.195 0.000 1.192 295 Y HN 0.505 nan 8.280 nan 0.000 0.487 296 Y N 5.965 126.526 120.300 0.435 0.000 2.700 296 Y HA 0.275 4.870 4.550 0.075 0.000 0.333 296 Y C -1.472 174.652 175.900 0.373 0.000 1.036 296 Y CA -2.321 56.050 58.100 0.452 0.000 1.287 296 Y CB -0.497 38.181 38.460 0.363 0.000 1.132 296 Y HN 0.514 nan 8.280 nan 0.000 0.510 297 F N 5.905 126.000 119.950 0.242 0.000 2.377 297 F HA 0.367 4.939 4.527 0.075 0.000 0.360 297 F C -0.123 175.720 175.800 0.072 0.000 1.147 297 F CA -0.208 57.819 58.000 0.045 0.000 1.170 297 F CB 0.276 39.233 39.000 -0.071 0.000 1.339 297 F HN 0.432 nan 8.300 nan 0.000 0.552 298 Q N 3.535 123.213 119.800 -0.204 0.000 2.241 298 Q HA 0.504 4.889 4.340 0.076 0.000 0.254 298 Q C -0.325 175.757 176.000 0.137 0.000 0.917 298 Q CA -0.718 55.055 55.803 -0.050 0.000 0.919 298 Q CB 1.894 30.509 28.738 -0.205 0.000 1.237 298 Q HN 0.657 nan 8.270 nan 0.000 0.434 299 T N -0.470 114.292 114.554 0.346 0.000 2.916 299 T HA 0.684 5.080 4.350 0.076 0.000 0.305 299 T C -0.902 174.067 174.700 0.448 0.000 1.119 299 T CA -0.827 61.539 62.100 0.443 0.000 1.008 299 T CB 0.845 70.136 68.868 0.706 0.000 1.129 299 T HN 0.413 nan 8.240 nan 0.000 0.480 300 L N 1.840 123.293 121.223 0.383 0.000 2.362 300 L HA 0.791 5.177 4.340 0.076 0.000 0.275 300 L C 0.446 177.540 176.870 0.374 0.000 0.998 300 L CA -0.987 54.054 54.840 0.335 0.000 0.820 300 L CB 2.175 44.451 42.059 0.361 0.000 1.270 300 L HN 1.054 nan 8.230 nan 0.000 0.415 301 G N 1.971 110.956 108.800 0.310 0.000 2.513 301 G HA2 0.626 4.631 3.960 0.076 0.000 0.317 301 G HA3 0.626 4.631 3.960 0.076 0.000 0.317 301 G C -1.505 173.371 174.900 -0.039 0.000 1.277 301 G CA -0.398 44.853 45.100 0.252 0.000 0.955 301 G HN 0.495 nan 8.290 nan 0.000 0.484 302 K N 2.649 122.879 120.400 -0.283 0.000 2.553 302 K HA 0.447 4.812 4.320 0.076 0.000 0.250 302 K C -2.901 173.508 176.600 -0.319 0.000 0.953 302 K CA -1.650 54.370 56.287 -0.444 0.000 0.800 302 K CB 2.951 34.883 32.500 -0.947 0.000 1.243 302 K HN 0.194 nan 8.250 nan 0.000 0.435 303 P HA 0.004 nan 4.420 nan 0.000 0.264 303 P C -1.062 176.167 177.300 -0.119 0.000 1.183 303 P CA -0.231 62.800 63.100 -0.115 0.000 0.763 303 P CB 0.438 32.093 31.700 -0.076 0.000 0.807 304 C N 3.010 122.263 119.300 -0.079 0.000 2.608 304 C HA 0.552 5.057 4.460 0.076 0.000 0.325 304 C C 1.358 176.331 174.990 -0.029 0.000 1.147 304 C CA -0.105 58.886 59.018 -0.045 0.000 1.359 304 C CB 1.292 29.021 27.740 -0.018 0.000 1.912 304 C HN 0.632 nan 8.230 nan 0.000 0.466 305 A N 2.835 125.644 122.820 -0.020 0.000 2.095 305 A HA 0.260 4.625 4.320 0.076 0.000 0.212 305 A C 0.606 178.183 177.584 -0.011 0.000 1.162 305 A CA 0.905 52.932 52.037 -0.017 0.000 0.753 305 A CB -0.160 18.832 19.000 -0.015 0.000 0.840 305 A HN 1.015 nan 8.150 nan 0.000 0.468 306 N N -2.961 115.737 118.700 -0.004 0.000 3.243 306 N HA 0.177 4.962 4.740 0.076 0.000 0.280 306 N C -0.260 175.254 175.510 0.008 0.000 1.545 306 N CA -0.273 52.776 53.050 -0.001 0.000 0.854 306 N CB 0.078 38.565 38.487 -0.000 0.000 1.612 306 N HN -0.191 nan 8.380 nan 0.000 0.577 307 D N -0.223 120.181 120.400 0.007 0.000 2.117 307 D HA -0.131 4.554 4.640 0.076 0.000 0.197 307 D C 0.832 177.143 176.300 0.019 0.000 0.987 307 D CA 1.303 55.310 54.000 0.011 0.000 0.829 307 D CB 0.168 40.971 40.800 0.005 0.000 0.961 307 D HN 0.609 nan 8.370 nan 0.000 0.460 308 E N 0.632 120.843 120.200 0.018 0.000 2.085 308 E HA -0.178 4.218 4.350 0.076 0.000 0.194 308 E C 2.039 178.661 176.600 0.037 0.000 0.994 308 E CA 0.787 57.201 56.400 0.023 0.000 0.801 308 E CB -0.035 29.675 29.700 0.017 0.000 0.743 308 E HN 0.433 nan 8.360 nan 0.000 0.453 309 E N 0.666 120.889 120.200 0.038 0.000 2.072 309 E HA -0.114 4.281 4.350 0.076 0.000 0.190 309 E C 2.205 178.862 176.600 0.096 0.000 0.982 309 E CA 0.478 56.911 56.400 0.055 0.000 0.803 309 E CB -0.065 29.653 29.700 0.031 0.000 0.755 309 E HN 0.177 nan 8.360 nan 0.000 0.453 310 R N 1.021 121.570 120.500 0.081 0.000 2.091 310 R HA -0.161 4.225 4.340 0.076 0.000 0.238 310 R C 2.330 178.697 176.300 0.112 0.000 1.136 310 R CA 1.337 57.506 56.100 0.115 0.000 0.959 310 R CB -0.224 30.112 30.300 0.061 0.000 0.856 310 R HN -0.086 nan 8.270 nan 0.000 0.437 311 K N 1.421 121.861 120.400 0.066 0.000 2.097 311 K HA -0.144 4.221 4.320 0.076 0.000 0.205 311 K C 1.899 178.538 176.600 0.064 0.000 1.050 311 K CA 1.530 57.843 56.287 0.044 0.000 0.938 311 K CB -0.056 32.460 32.500 0.027 0.000 0.718 311 K HN -0.022 nan 8.250 nan 0.000 0.442 312 K N -1.001 119.453 120.400 0.090 0.000 2.057 312 K HA -0.203 4.162 4.320 0.076 0.000 0.207 312 K C 2.120 178.825 176.600 0.176 0.000 1.049 312 K CA 1.460 57.810 56.287 0.106 0.000 0.931 312 K CB -0.395 32.166 32.500 0.101 0.000 0.714 312 K HN 0.196 nan 8.250 nan 0.000 0.440 313 Y N 2.060 122.406 120.300 0.076 0.000 2.181 313 Y HA -0.201 4.394 4.550 0.076 0.000 0.288 313 Y C 2.070 178.065 175.900 0.158 0.000 1.146 313 Y CA 2.023 60.200 58.100 0.129 0.000 1.164 313 Y CB -0.443 38.070 38.460 0.089 0.000 0.982 313 Y HN 0.258 nan 8.280 nan 0.000 0.515 314 E N -0.323 119.838 120.200 -0.065 0.000 2.077 314 E HA -0.267 4.128 4.350 0.076 0.000 0.193 314 E C 2.117 178.706 176.600 -0.019 0.000 0.989 314 E CA 1.564 57.876 56.400 -0.146 0.000 0.800 314 E CB -0.129 29.517 29.700 -0.089 0.000 0.746 314 E HN 0.671 nan 8.360 nan 0.000 0.452 315 Q N -0.002 119.803 119.800 0.009 0.000 2.119 315 Q HA -0.167 4.219 4.340 0.076 0.000 0.201 315 Q C 2.062 178.050 176.000 -0.020 0.000 0.972 315 Q CA 1.392 57.195 55.803 -0.001 0.000 0.847 315 Q CB 0.014 28.752 28.738 0.000 0.000 0.903 315 Q HN 0.393 nan 8.270 nan 0.000 0.433 316 E N 0.025 120.233 120.200 0.014 0.000 2.106 316 E HA -0.164 4.232 4.350 0.076 0.000 0.192 316 E C 1.664 178.186 176.600 -0.130 0.000 0.984 316 E CA 0.645 57.001 56.400 -0.073 0.000 0.806 316 E CB -0.106 29.651 29.700 0.094 0.000 0.750 316 E HN 0.241 nan 8.360 nan 0.000 0.458 317 F N 2.468 122.365 119.950 -0.088 0.000 2.075 317 F HA -0.196 4.376 4.527 0.075 0.000 0.297 317 F C 2.169 177.920 175.800 -0.081 0.000 1.113 317 F CA 1.430 59.413 58.000 -0.030 0.000 1.218 317 F CB 0.111 38.948 39.000 -0.272 0.000 0.984 317 F HN -0.135 nan 8.300 nan 0.000 0.472 318 E N 0.134 120.300 120.200 -0.056 0.000 2.072 318 E HA -0.162 4.234 4.350 0.076 0.000 0.191 318 E C 2.420 178.905 176.600 -0.191 0.000 0.985 318 E CA 1.575 57.892 56.400 -0.138 0.000 0.801 318 E CB -0.749 28.938 29.700 -0.023 0.000 0.750 318 E HN 0.544 nan 8.360 nan 0.000 0.452 319 S N -0.505 115.086 115.700 -0.183 0.000 2.478 319 S HA 0.079 4.594 4.470 0.076 0.000 0.222 319 S C 1.785 176.227 174.600 -0.263 0.000 1.008 319 S CA 0.739 58.825 58.200 -0.190 0.000 0.928 319 S CB 0.541 63.647 63.200 -0.157 0.000 0.781 319 S HN 0.094 nan 8.310 nan 0.000 0.518 320 K N -0.214 119.953 120.400 -0.390 0.000 2.524 320 K HA 0.241 4.606 4.320 0.076 0.000 0.210 320 K C 1.449 177.808 176.600 -0.402 0.000 1.340 320 K CA 0.044 56.023 56.287 -0.512 0.000 0.880 320 K CB -0.489 31.477 32.500 -0.890 0.000 1.616 320 K HN 0.346 nan 8.250 nan 0.000 0.457 321 W N 2.541 123.736 121.300 -0.175 0.000 2.338 321 W HA -0.142 4.564 4.660 0.075 0.000 0.304 321 W C 2.274 178.589 176.519 -0.340 0.000 1.212 321 W CA 1.028 58.255 57.345 -0.197 0.000 1.264 321 W CB -0.020 29.407 29.460 -0.055 0.000 1.142 321 W HN 0.233 nan 8.180 nan 0.000 0.512 322 K N 0.532 120.651 120.400 -0.470 0.000 1.985 322 K HA -0.179 4.186 4.320 0.076 0.000 0.210 322 K C -0.440 176.049 176.600 -0.186 0.000 1.047 322 K CA 1.787 57.758 56.287 -0.527 0.000 0.932 322 K CB -1.350 30.658 32.500 -0.820 0.000 0.716 322 K HN -0.022 nan 8.250 nan 0.000 0.439 323 P HA -0.156 nan 4.420 nan 0.000 0.218 323 P C 1.570 178.871 177.300 0.002 0.000 1.152 323 P CA 1.413 64.474 63.100 -0.065 0.000 0.826 323 P CB -0.035 31.613 31.700 -0.086 0.000 0.790 324 M N -1.242 118.359 119.600 0.001 0.000 2.287 324 M HA 0.068 4.593 4.480 0.076 0.000 0.266 324 M C 1.869 178.265 176.300 0.160 0.000 1.079 324 M CA 1.532 56.872 55.300 0.067 0.000 1.146 324 M CB -0.071 32.543 32.600 0.023 0.000 1.374 324 M HN -0.104 nan 8.290 nan 0.000 0.435 325 A N 0.082 123.010 122.820 0.180 0.000 1.997 325 A HA 0.157 4.522 4.320 0.076 0.000 0.214 325 A C 1.753 179.505 177.584 0.280 0.000 1.458 325 A CA 0.050 52.218 52.037 0.217 0.000 0.692 325 A CB -0.793 18.271 19.000 0.106 0.000 1.145 325 A HN 0.417 nan 8.150 nan 0.000 0.515 326 L N -0.125 121.219 121.223 0.201 0.000 2.129 326 L HA -0.244 4.141 4.340 0.076 0.000 0.212 326 L C 2.388 179.393 176.870 0.225 0.000 1.087 326 L CA 1.933 56.897 54.840 0.207 0.000 0.757 326 L CB -0.522 41.604 42.059 0.112 0.000 0.896 326 L HN 0.558 nan 8.230 nan 0.000 0.434 327 E N -0.894 119.412 120.200 0.176 0.000 2.152 327 E HA 0.022 4.417 4.350 0.076 0.000 0.195 327 E C 2.218 178.942 176.600 0.207 0.000 0.934 327 E CA 0.604 57.111 56.400 0.179 0.000 0.869 327 E CB -0.311 29.453 29.700 0.107 0.000 0.842 327 E HN 0.374 nan 8.360 nan 0.000 0.472 328 G N 0.709 109.622 108.800 0.188 0.000 2.462 328 G HA2 -0.251 3.755 3.960 0.076 0.000 0.220 328 G HA3 -0.251 3.755 3.960 0.076 0.000 0.220 328 G C 1.210 176.278 174.900 0.280 0.000 1.121 328 G CA 0.619 45.839 45.100 0.200 0.000 0.758 328 G HN 0.142 nan 8.290 nan 0.000 0.559 329 F N 0.714 120.766 119.950 0.171 0.000 2.399 329 F HA 0.248 4.821 4.527 0.075 0.000 0.282 329 F C 2.251 178.183 175.800 0.220 0.000 1.027 329 F CA 0.626 58.730 58.000 0.172 0.000 1.333 329 F CB 0.011 39.115 39.000 0.172 0.000 1.132 329 F HN 0.096 nan 8.300 nan 0.000 0.590 330 N N 0.290 119.260 118.700 0.450 0.000 2.512 330 N HA -0.130 4.656 4.740 0.076 0.000 0.183 330 N C 1.113 176.813 175.510 0.317 0.000 1.073 330 N CA 0.506 53.807 53.050 0.419 0.000 0.911 330 N CB -0.153 38.684 38.487 0.583 0.000 0.964 330 N HN 0.168 nan 8.380 nan 0.000 0.447 331 N N 1.222 120.089 118.700 0.278 0.000 2.205 331 N HA -0.137 4.648 4.740 0.076 0.000 0.186 331 N C 0.795 176.424 175.510 0.199 0.000 1.015 331 N CA 0.996 54.200 53.050 0.257 0.000 0.862 331 N CB -0.166 38.471 38.487 0.250 0.000 0.986 331 N HN 0.279 nan 8.380 nan 0.000 0.429 332 D N 0.616 121.075 120.400 0.099 0.000 2.219 332 D HA -0.088 4.597 4.640 0.076 0.000 0.205 332 D C 1.022 176.937 176.300 -0.640 0.000 0.970 332 D CA 0.671 54.515 54.000 -0.260 0.000 0.851 332 D CB -0.098 40.575 40.800 -0.212 0.000 0.943 332 D HN 0.282 nan 8.370 nan 0.000 0.488 333 D N 0.469 120.739 120.400 -0.217 0.000 2.178 333 D HA -0.062 4.623 4.640 0.076 0.000 0.202 333 D C 2.316 178.471 176.300 -0.242 0.000 0.974 333 D CA 0.301 54.173 54.000 -0.213 0.000 0.841 333 D CB 0.107 40.910 40.800 0.005 0.000 0.953 333 D HN 0.300 nan 8.370 nan 0.000 0.478 334 I N 1.376 121.880 120.570 -0.110 0.000 2.142 334 I HA -0.214 4.002 4.170 0.076 0.000 0.240 334 I C 2.713 178.855 176.117 0.041 0.000 1.078 334 I CA 0.942 62.239 61.300 -0.005 0.000 1.343 334 I CB -0.434 37.648 38.000 0.137 0.000 1.046 334 I HN 0.226 nan 8.210 nan 0.000 0.405 335 W N 1.571 122.882 121.300 0.019 0.000 2.519 335 W HA 0.129 4.835 4.660 0.075 0.000 0.266 335 W C 2.229 178.742 176.519 -0.011 0.000 1.253 335 W CA 0.653 58.002 57.345 0.007 0.000 1.274 335 W CB -0.989 28.474 29.460 0.006 0.000 1.114 335 W HN 0.052 nan 8.180 nan 0.000 0.596 336 A N 2.269 124.795 122.820 -0.491 0.000 1.898 336 A HA -0.166 4.199 4.320 0.076 0.000 0.216 336 A C 2.233 179.714 177.584 -0.172 0.000 1.181 336 A CA 1.849 53.621 52.037 -0.442 0.000 0.620 336 A CB -0.820 17.815 19.000 -0.610 0.000 0.819 336 A HN 0.298 nan 8.150 nan 0.000 0.442 337 R N -0.132 120.272 120.500 -0.159 0.000 2.073 337 R HA -0.146 4.239 4.340 0.076 0.000 0.234 337 R C 2.091 178.386 176.300 -0.008 0.000 1.134 337 R CA 1.668 57.706 56.100 -0.104 0.000 0.952 337 R CB -0.416 29.836 30.300 -0.080 0.000 0.850 337 R HN 0.679 nan 8.270 nan 0.000 0.433 338 E N 0.600 120.833 120.200 0.054 0.000 2.153 338 E HA -0.166 4.230 4.350 0.076 0.000 0.194 338 E C 1.954 178.612 176.600 0.097 0.000 0.988 338 E CA 1.069 57.526 56.400 0.095 0.000 0.811 338 E CB -0.109 29.672 29.700 0.135 0.000 0.746 338 E HN 0.384 nan 8.360 nan 0.000 0.466 339 A N 0.720 123.607 122.820 0.112 0.000 2.067 339 A HA -0.087 4.279 4.320 0.076 0.000 0.219 339 A C 1.994 179.622 177.584 0.074 0.000 1.158 339 A CA 0.959 53.062 52.037 0.111 0.000 0.661 339 A CB -0.252 18.841 19.000 0.156 0.000 0.801 339 A HN 0.149 nan 8.150 nan 0.000 0.452 340 M N -0.938 118.700 119.600 0.065 0.000 2.502 340 M HA 0.011 4.536 4.480 0.076 0.000 0.243 340 M C 1.654 178.064 176.300 0.184 0.000 1.130 340 M CA 0.152 55.528 55.300 0.126 0.000 1.055 340 M CB 0.119 32.767 32.600 0.080 0.000 1.457 340 M HN 0.226 nan 8.290 nan 0.000 0.488 341 V N 0.976 120.957 119.914 0.112 0.000 2.252 341 V HA -0.327 3.838 4.120 0.076 0.000 0.249 341 V C 1.789 177.951 176.094 0.113 0.000 1.056 341 V CA 2.125 64.488 62.300 0.106 0.000 1.022 341 V CB -0.628 31.243 31.823 0.080 0.000 0.641 341 V HN 0.429 nan 8.190 nan 0.000 0.445 342 D N -0.616 119.843 120.400 0.098 0.000 2.104 342 D HA -0.202 4.483 4.640 0.076 0.000 0.194 342 D C 1.904 178.252 176.300 0.081 0.000 0.994 342 D CA 1.419 55.466 54.000 0.078 0.000 0.830 342 D CB -0.433 40.407 40.800 0.067 0.000 0.959 342 D HN 0.433 nan 8.370 nan 0.000 0.452 343 F N 0.182 120.065 119.950 -0.113 0.000 2.161 343 F HA -0.214 4.359 4.527 0.076 0.000 0.300 343 F C 1.705 177.222 175.800 -0.472 0.000 1.089 343 F CA 1.242 59.065 58.000 -0.294 0.000 1.282 343 F CB -0.333 38.438 39.000 -0.383 0.000 1.010 343 F HN -0.013 nan 8.300 nan 0.000 0.485 344 Y N -1.059 119.118 120.300 -0.204 0.000 2.462 344 Y HA 0.347 4.942 4.550 0.075 0.000 0.261 344 Y C 2.203 178.005 175.900 -0.162 0.000 1.146 344 Y CA 0.362 58.228 58.100 -0.390 0.000 1.283 344 Y CB -0.777 37.367 38.460 -0.526 0.000 1.090 344 Y HN 0.063 nan 8.280 nan 0.000 0.526 345 A N 0.629 123.467 122.820 0.030 0.000 1.978 345 A HA -0.218 4.147 4.320 0.076 0.000 0.220 345 A C 1.464 179.069 177.584 0.036 0.000 1.170 345 A CA 2.128 54.196 52.037 0.051 0.000 0.636 345 A CB -0.581 18.444 19.000 0.042 0.000 0.810 345 A HN 0.496 nan 8.150 nan 0.000 0.448 346 D N -2.207 118.184 120.400 -0.016 0.000 2.342 346 D HA 0.114 4.800 4.640 0.076 0.000 0.221 346 D C -0.122 176.184 176.300 0.010 0.000 1.101 346 D CA 0.459 54.453 54.000 -0.010 0.000 0.837 346 D CB -0.179 40.596 40.800 -0.042 0.000 0.938 346 D HN 0.339 nan 8.370 nan 0.000 0.508 347 D N -0.118 120.318 120.400 0.060 0.000 2.978 347 D HA -0.161 4.524 4.640 0.076 0.000 0.205 347 D C 1.126 177.490 176.300 0.106 0.000 1.093 347 D CA 0.770 54.905 54.000 0.225 0.000 1.006 347 D CB -0.610 40.315 40.800 0.209 0.000 1.116 347 D HN 0.296 nan 8.370 nan 0.000 0.419 348 K N 0.108 120.422 120.400 -0.144 0.000 2.228 348 K HA 0.090 4.455 4.320 0.076 0.000 0.202 348 K C 2.212 178.478 176.600 -0.557 0.000 1.051 348 K CA 1.118 57.254 56.287 -0.251 0.000 0.960 348 K CB -0.419 31.931 32.500 -0.250 0.000 0.743 348 K HN 0.359 nan 8.250 nan 0.000 0.458 349 G N 0.090 108.240 108.800 -1.083 0.000 2.448 349 G HA2 -0.220 3.785 3.960 0.076 0.000 0.219 349 G HA3 -0.220 3.785 3.960 0.076 0.000 0.219 349 G C 1.103 175.489 174.900 -0.856 0.000 1.127 349 G CA 0.204 44.125 45.100 -1.966 0.000 0.766 349 G HN 0.342 nan 8.290 nan 0.000 0.552 350 W N -0.347 120.891 121.300 -0.104 0.000 2.611 350 W HA 0.174 4.879 4.660 0.075 0.000 0.251 350 W C 2.047 178.648 176.519 0.137 0.000 1.265 350 W CA -0.079 57.399 57.345 0.223 0.000 1.295 350 W CB 0.126 29.725 29.460 0.231 0.000 1.129 350 W HN 0.037 nan 8.180 nan 0.000 0.630 351 V N -0.596 119.404 119.914 0.142 0.000 3.151 351 V HA -0.039 4.126 4.120 0.076 0.000 0.241 351 V C 1.612 177.738 176.094 0.054 0.000 1.173 351 V CA 0.925 63.284 62.300 0.099 0.000 1.154 351 V CB -0.228 31.618 31.823 0.038 0.000 0.898 351 V HN 0.047 nan 8.190 nan 0.000 0.473 352 N N 1.010 119.679 118.700 -0.051 0.000 2.422 352 N HA -0.002 4.783 4.740 0.076 0.000 0.181 352 N C 0.732 176.377 175.510 0.224 0.000 1.080 352 N CA 0.064 53.142 53.050 0.046 0.000 0.893 352 N CB 0.060 38.547 38.487 -0.000 0.000 0.973 352 N HN 0.752 nan 8.380 nan 0.000 0.456 353 E N 1.111 121.463 120.200 0.252 0.000 2.452 353 E HA 0.037 4.432 4.350 0.076 0.000 0.261 353 E C -0.323 176.398 176.600 0.202 0.000 0.987 353 E CA 0.361 56.961 56.400 0.333 0.000 0.926 353 E CB 0.711 30.626 29.700 0.358 0.000 0.934 353 E HN 0.129 nan 8.360 nan 0.000 0.452 354 I N 4.274 124.918 120.570 0.123 0.000 2.359 354 I HA 0.175 4.390 4.170 0.076 0.000 0.284 354 I C -0.077 176.095 176.117 0.092 0.000 1.018 354 I CA -0.630 60.722 61.300 0.088 0.000 1.173 354 I CB 0.466 38.483 38.000 0.028 0.000 1.326 354 I HN 0.408 nan 8.210 nan 0.000 0.462 355 L N 5.965 127.280 121.223 0.154 0.000 2.439 355 L HA 0.513 4.899 4.340 0.076 0.000 0.259 355 L C -0.158 176.881 176.870 0.283 0.000 1.129 355 L CA -0.582 54.386 54.840 0.213 0.000 0.803 355 L CB 0.717 42.903 42.059 0.211 0.000 1.161 355 L HN 0.437 nan 8.230 nan 0.000 0.462 356 F N -1.280 118.683 119.950 0.022 0.000 2.679 356 F HA 0.534 5.107 4.527 0.075 0.000 0.341 356 F C 0.974 176.781 175.800 0.011 0.000 1.095 356 F CA -1.578 56.429 58.000 0.013 0.000 1.004 356 F CB 0.337 39.335 39.000 -0.004 0.000 1.388 356 F HN 0.362 nan 8.300 nan 0.000 0.505 357 E N 0.775 120.872 120.200 -0.171 0.000 2.086 357 E HA -0.214 4.181 4.350 0.076 0.000 0.205 357 E C 2.140 178.521 176.600 -0.364 0.000 1.027 357 E CA 3.327 59.570 56.400 -0.262 0.000 0.830 357 E CB -0.608 28.965 29.700 -0.212 0.000 0.751 357 E HN 0.681 nan 8.360 nan 0.000 0.456 358 S N 0.548 115.843 115.700 -0.675 0.000 2.469 358 S HA -0.146 4.370 4.470 0.076 0.000 0.238 358 S C 1.108 175.538 174.600 -0.284 0.000 0.998 358 S CA 1.103 59.030 58.200 -0.455 0.000 0.957 358 S CB -0.151 62.761 63.200 -0.481 0.000 0.764 358 S HN 0.119 nan 8.310 nan 0.000 0.514 359 D N 1.392 121.669 120.400 -0.204 0.000 2.378 359 D HA 0.009 4.694 4.640 0.076 0.000 0.227 359 D C 1.625 177.886 176.300 -0.065 0.000 1.012 359 D CA 0.538 54.505 54.000 -0.057 0.000 0.905 359 D CB -0.207 40.638 40.800 0.075 0.000 0.895 359 D HN 0.497 nan 8.370 nan 0.000 0.532 360 E N 1.186 121.332 120.200 -0.090 0.000 2.160 360 E HA -0.144 4.252 4.350 0.076 0.000 0.195 360 E C 1.934 178.506 176.600 -0.046 0.000 0.991 360 E CA 1.122 57.489 56.400 -0.054 0.000 0.810 360 E CB -0.148 29.516 29.700 -0.060 0.000 0.742 360 E HN 0.217 nan 8.360 nan 0.000 0.466 361 A N 0.248 123.009 122.820 -0.097 0.000 1.898 361 A HA -0.128 4.237 4.320 0.076 0.000 0.216 361 A C 2.303 179.971 177.584 0.140 0.000 1.181 361 A CA 1.396 53.393 52.037 -0.067 0.000 0.620 361 A CB -0.612 18.110 19.000 -0.463 0.000 0.819 361 A HN 0.322 nan 8.150 nan 0.000 0.442 362 I N -0.393 120.202 120.570 0.043 0.000 2.226 362 I HA -0.208 4.007 4.170 0.076 0.000 0.245 362 I C 2.324 178.415 176.117 -0.044 0.000 1.100 362 I CA 1.038 62.400 61.300 0.104 0.000 1.374 362 I CB -0.309 37.700 38.000 0.014 0.000 1.057 362 I HN 0.146 nan 8.210 nan 0.000 0.413 363 V N 1.108 120.931 119.914 -0.151 0.000 2.343 363 V HA -0.308 3.857 4.120 0.076 0.000 0.247 363 V C 2.740 178.717 176.094 -0.196 0.000 1.051 363 V CA 2.015 64.120 62.300 -0.325 0.000 1.036 363 V CB -1.000 30.730 31.823 -0.155 0.000 0.654 363 V HN 0.501 nan 8.190 nan 0.000 0.451 364 A N 0.017 122.817 122.820 -0.033 0.000 1.908 364 A HA -0.281 4.085 4.320 0.076 0.000 0.218 364 A C 2.174 179.746 177.584 -0.019 0.000 1.181 364 A CA 1.960 54.005 52.037 0.012 0.000 0.627 364 A CB -0.845 18.204 19.000 0.083 0.000 0.818 364 A HN 0.823 nan 8.150 nan 0.000 0.445 365 W N 0.881 122.082 121.300 -0.165 0.000 2.358 365 W HA -0.179 4.526 4.660 0.075 0.000 0.303 365 W C 2.044 178.328 176.519 -0.391 0.000 1.208 365 W CA 1.551 58.730 57.345 -0.278 0.000 1.274 365 W CB -0.330 28.952 29.460 -0.296 0.000 1.138 365 W HN 0.308 nan 8.180 nan 0.000 0.515 366 R N 0.554 120.506 120.500 -0.913 0.000 2.081 366 R HA -0.146 4.239 4.340 0.076 0.000 0.235 366 R C 2.402 178.306 176.300 -0.659 0.000 1.131 366 R CA 1.911 57.231 56.100 -1.299 0.000 0.960 366 R CB -0.353 29.145 30.300 -1.336 0.000 0.856 366 R HN 0.169 nan 8.270 nan 0.000 0.436 367 K N 0.528 120.729 120.400 -0.332 0.000 2.057 367 K HA -0.113 4.252 4.320 0.076 0.000 0.206 367 K C 2.142 178.643 176.600 -0.164 0.000 1.050 367 K CA 0.948 57.174 56.287 -0.102 0.000 0.935 367 K CB -0.187 32.319 32.500 0.010 0.000 0.715 367 K HN 0.071 nan 8.250 nan 0.000 0.439 368 L N 0.952 122.055 121.223 -0.200 0.000 2.017 368 L HA -0.170 4.215 4.340 0.076 0.000 0.208 368 L C 2.303 179.046 176.870 -0.213 0.000 1.073 368 L CA 1.727 56.506 54.840 -0.101 0.000 0.745 368 L CB -0.385 41.640 42.059 -0.058 0.000 0.894 368 L HN 0.120 nan 8.230 nan 0.000 0.432 369 A N -1.156 121.338 122.820 -0.544 0.000 1.902 369 A HA -0.199 4.166 4.320 0.076 0.000 0.217 369 A C 2.379 179.768 177.584 -0.325 0.000 1.181 369 A CA 2.061 53.765 52.037 -0.554 0.000 0.623 369 A CB -0.946 17.508 19.000 -0.911 0.000 0.818 369 A HN 0.545 nan 8.150 nan 0.000 0.443 370 S N -0.785 114.791 115.700 -0.207 0.000 2.383 370 S HA -0.127 4.389 4.470 0.076 0.000 0.227 370 S C 1.949 176.458 174.600 -0.151 0.000 1.026 370 S CA 1.593 59.752 58.200 -0.068 0.000 0.981 370 S CB -0.151 63.061 63.200 0.021 0.000 0.818 370 S HN 0.712 nan 8.310 nan 0.000 0.472 371 E N 0.595 120.655 120.200 -0.232 0.000 2.190 371 E HA -0.022 4.374 4.350 0.076 0.000 0.191 371 E C 1.095 177.373 176.600 -0.536 0.000 0.978 371 E CA 0.903 57.076 56.400 -0.378 0.000 0.839 371 E CB 0.048 29.465 29.700 -0.472 0.000 0.787 371 E HN 0.521 nan 8.360 nan 0.000 0.473 372 H N -0.320 118.673 119.070 -0.129 0.000 2.672 372 H HA 0.201 4.803 4.556 0.076 0.000 0.277 372 H C -0.255 175.001 175.328 -0.121 0.000 1.074 372 H CA 0.148 56.141 56.048 -0.092 0.000 1.173 372 H CB -0.430 29.308 29.762 -0.040 0.000 1.558 372 H HN 0.212 nan 8.280 nan 0.000 0.539 373 N N 0.780 119.337 118.700 -0.239 0.000 2.415 373 N HA -0.070 4.716 4.740 0.076 0.000 0.248 373 N C 0.706 176.172 175.510 -0.072 0.000 1.271 373 N CA -0.019 52.801 53.050 -0.383 0.000 0.913 373 N CB 0.881 38.501 38.487 -1.444 0.000 1.129 373 N HN -0.161 nan 8.380 nan 0.000 0.444 374 Q N -0.161 119.710 119.800 0.118 0.000 2.246 374 Q HA 0.288 4.673 4.340 0.076 0.000 0.202 374 Q C -0.087 175.917 176.000 0.006 0.000 0.883 374 Q CA 0.172 55.949 55.803 -0.043 0.000 0.952 374 Q CB 0.175 28.726 28.738 -0.312 0.000 1.078 374 Q HN 0.851 nan 8.270 nan 0.000 0.493 375 G N 0.457 109.300 108.800 0.072 0.000 2.318 375 G HA2 0.092 4.098 3.960 0.076 0.000 0.302 375 G HA3 0.092 4.098 3.960 0.076 0.000 0.302 375 G C -1.389 173.640 174.900 0.215 0.000 1.633 375 G CA -0.968 44.194 45.100 0.103 0.000 0.965 375 G HN 0.001 nan 8.290 nan 0.000 0.698 376 I N 1.496 122.173 120.570 0.177 0.000 2.304 376 I HA 0.333 4.548 4.170 0.076 0.000 0.291 376 I C 0.646 176.789 176.117 0.044 0.000 1.018 376 I CA -0.773 60.642 61.300 0.191 0.000 1.260 376 I CB 1.171 39.274 38.000 0.171 0.000 1.390 376 I HN 0.683 nan 8.210 nan 0.000 0.475 377 Q N 5.502 125.279 119.800 -0.038 0.000 2.313 377 Q HA 0.302 4.687 4.340 0.076 0.000 0.266 377 Q C -0.101 175.909 176.000 0.017 0.000 0.989 377 Q CA 0.092 55.791 55.803 -0.173 0.000 0.890 377 Q CB 0.796 29.425 28.738 -0.181 0.000 1.200 377 Q HN 0.830 nan 8.270 nan 0.000 0.396 378 T N 0.443 115.126 114.554 0.215 0.000 2.926 378 T HA 0.262 4.657 4.350 0.076 0.000 0.289 378 T C 0.538 175.343 174.700 0.176 0.000 1.054 378 T CA -0.781 61.447 62.100 0.213 0.000 1.015 378 T CB 1.413 70.423 68.868 0.238 0.000 1.167 378 T HN 0.544 nan 8.240 nan 0.000 0.526 379 Q N 0.705 120.566 119.800 0.100 0.000 2.226 379 Q HA 0.093 4.478 4.340 0.076 0.000 0.204 379 Q C 2.188 178.231 176.000 0.071 0.000 0.975 379 Q CA 2.084 57.931 55.803 0.073 0.000 0.866 379 Q CB -1.011 27.756 28.738 0.049 0.000 0.915 379 Q HN 0.891 nan 8.270 nan 0.000 0.440 380 A N -1.012 121.844 122.820 0.060 0.000 1.969 380 A HA -0.176 4.189 4.320 0.076 0.000 0.218 380 A C 1.587 179.159 177.584 -0.019 0.000 1.169 380 A CA 1.542 53.581 52.037 0.003 0.000 0.635 380 A CB -0.721 18.253 19.000 -0.045 0.000 0.810 380 A HN 0.579 nan 8.150 nan 0.000 0.445 381 H N -1.155 117.935 119.070 0.032 0.000 2.423 381 H HA -0.034 4.567 4.556 0.075 0.000 0.297 381 H C 2.023 177.374 175.328 0.038 0.000 1.075 381 H CA 1.608 57.678 56.048 0.037 0.000 1.342 381 H CB 0.063 29.844 29.762 0.033 0.000 1.395 381 H HN 0.278 nan 8.280 nan 0.000 0.530 382 V N 0.023 120.026 119.914 0.147 0.000 2.323 382 V HA -0.214 3.952 4.120 0.076 0.000 0.244 382 V C 2.382 178.514 176.094 0.063 0.000 1.041 382 V CA 1.901 64.255 62.300 0.090 0.000 1.025 382 V CB -0.435 31.425 31.823 0.062 0.000 0.656 382 V HN 0.587 nan 8.190 nan 0.000 0.451 383 S N -0.472 115.258 115.700 0.049 0.000 2.406 383 S HA 0.371 4.886 4.470 0.076 0.000 0.224 383 S C 1.058 175.673 174.600 0.025 0.000 1.030 383 S CA 0.622 58.841 58.200 0.032 0.000 0.958 383 S CB 0.563 63.779 63.200 0.027 0.000 0.811 383 S HN 1.204 nan 8.310 nan 0.000 0.489 384 G N 0.913 109.724 108.800 0.019 0.000 2.177 384 G HA2 0.233 4.238 3.960 0.076 0.000 0.202 384 G HA3 0.233 4.238 3.960 0.076 0.000 0.202 384 G C -0.899 173.990 174.900 -0.018 0.000 1.581 384 G CA -1.071 44.033 45.100 0.005 0.000 0.983 384 G HN 0.350 nan 8.290 nan 0.000 0.689 385 L N 1.318 122.509 121.223 -0.054 0.000 2.543 385 L HA 0.182 4.568 4.340 0.076 0.000 0.285 385 L C 0.811 177.675 176.870 -0.012 0.000 1.236 385 L CA 0.621 55.409 54.840 -0.087 0.000 0.871 385 L CB 0.325 42.307 42.059 -0.128 0.000 1.121 385 L HN 0.593 nan 8.230 nan 0.000 0.501 386 E N 2.400 122.612 120.200 0.021 0.000 2.212 386 E HA 0.510 4.906 4.350 0.076 0.000 0.268 386 E C -0.979 175.743 176.600 0.203 0.000 0.902 386 E CA -0.771 55.688 56.400 0.098 0.000 0.779 386 E CB 2.560 32.338 29.700 0.131 0.000 1.172 386 E HN 0.539 nan 8.360 nan 0.000 0.409 387 H N 1.588 120.712 119.070 0.090 0.000 3.129 387 H HA 0.221 4.822 4.556 0.075 0.000 0.342 387 H C -1.546 173.855 175.328 0.122 0.000 1.092 387 H CA -0.737 55.394 56.048 0.138 0.000 1.310 387 H CB 1.163 30.957 29.762 0.054 0.000 1.932 387 H HN 0.590 nan 8.280 nan 0.000 0.507 388 H N 3.298 122.249 119.070 -0.199 0.000 2.481 388 H HA 0.159 4.761 4.556 0.075 0.000 0.333 388 H C 0.431 175.530 175.328 -0.382 0.000 1.066 388 H CA -0.459 55.451 56.048 -0.229 0.000 1.209 388 H CB 0.769 30.491 29.762 -0.065 0.000 1.445 388 H HN 0.516 nan 8.280 nan 0.000 0.488 389 H N 0.000 118.889 119.070 -0.301 0.000 2.539 389 H HA 0.000 4.601 4.556 0.075 0.000 0.296 389 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 389 H CB 0.000 29.679 29.762 -0.138 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496