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 2de7_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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 A N 2.397 125.240 122.820 0.039 0.000 2.734 2 A HA -0.193 4.174 4.320 0.079 0.000 0.296 2 A C 0.417 178.019 177.584 0.029 0.000 1.474 2 A CA 1.262 53.316 52.037 0.029 0.000 0.735 2 A CB -1.770 17.246 19.000 0.028 0.000 1.062 2 A HN 0.843 nan 8.150 nan 0.000 0.463 3 N N -1.233 117.482 118.700 0.025 0.000 2.322 3 N HA 0.215 5.002 4.740 0.079 0.000 0.181 3 N C 0.260 175.781 175.510 0.018 0.000 1.088 3 N CA 1.202 54.267 53.050 0.024 0.000 0.885 3 N CB 0.611 39.110 38.487 0.020 0.000 1.013 3 N HN 0.531 nan 8.380 nan 0.000 0.472 4 V N 1.023 120.943 119.914 0.010 0.000 2.864 4 V HA 0.146 4.314 4.120 0.079 0.000 0.314 4 V C -0.355 175.746 176.094 0.012 0.000 1.073 4 V CA -1.233 61.074 62.300 0.012 0.000 0.956 4 V CB 2.417 34.237 31.823 -0.006 0.000 1.023 4 V HN -0.027 nan 8.190 nan 0.000 0.435 5 D N 2.260 122.670 120.400 0.017 0.000 2.531 5 D HA -0.047 4.641 4.640 0.079 0.000 0.239 5 D C 1.244 177.547 176.300 0.005 0.000 1.144 5 D CA 0.412 54.419 54.000 0.011 0.000 0.869 5 D CB 0.993 41.800 40.800 0.012 0.000 1.160 5 D HN 0.529 nan 8.370 nan 0.000 0.484 6 E N 3.237 123.438 120.200 0.001 0.000 2.171 6 E HA -0.225 4.173 4.350 0.079 0.000 0.197 6 E C 1.783 178.378 176.600 -0.009 0.000 0.997 6 E CA 1.311 57.708 56.400 -0.005 0.000 0.810 6 E CB -0.339 29.359 29.700 -0.005 0.000 0.738 6 E HN 0.663 nan 8.360 nan 0.000 0.467 7 A N 0.892 123.708 122.820 -0.006 0.000 1.933 7 A HA -0.147 4.220 4.320 0.079 0.000 0.218 7 A C 2.292 179.871 177.584 -0.009 0.000 1.175 7 A CA 1.037 53.069 52.037 -0.009 0.000 0.628 7 A CB -0.486 18.510 19.000 -0.006 0.000 0.814 7 A HN 0.178 nan 8.150 nan 0.000 0.444 8 I N -0.548 120.022 120.570 -0.000 0.000 2.233 8 I HA -0.189 4.028 4.170 0.079 0.000 0.243 8 I C 2.281 178.394 176.117 -0.007 0.000 1.093 8 I CA 0.834 62.141 61.300 0.010 0.000 1.380 8 I CB -0.289 37.733 38.000 0.037 0.000 1.067 8 I HN 0.276 nan 8.210 nan 0.000 0.413 9 L N 0.566 121.779 121.223 -0.017 0.000 2.079 9 L HA -0.218 4.169 4.340 0.079 0.000 0.210 9 L C 2.495 179.331 176.870 -0.057 0.000 1.081 9 L CA 1.140 55.957 54.840 -0.038 0.000 0.752 9 L CB -0.656 41.387 42.059 -0.028 0.000 0.896 9 L HN 0.207 nan 8.230 nan 0.000 0.433 10 K N 0.212 120.584 120.400 -0.045 0.000 2.211 10 K HA -0.097 4.270 4.320 0.079 0.000 0.203 10 K C 2.112 178.668 176.600 -0.073 0.000 1.050 10 K CA 1.048 57.303 56.287 -0.054 0.000 0.945 10 K CB -0.255 32.222 32.500 -0.037 0.000 0.732 10 K HN 0.346 nan 8.250 nan 0.000 0.451 11 R N 0.789 121.250 120.500 -0.066 0.000 2.090 11 R HA -0.026 4.361 4.340 0.079 0.000 0.228 11 R C 1.130 177.344 176.300 -0.143 0.000 1.110 11 R CA 0.849 56.904 56.100 -0.075 0.000 0.973 11 R CB 0.026 30.305 30.300 -0.036 0.000 0.869 11 R HN 0.033 nan 8.270 nan 0.000 0.440 12 V N -0.264 119.540 119.914 -0.184 0.000 2.224 12 V HA 0.196 4.363 4.120 0.079 0.000 0.289 12 V C 0.625 176.437 176.094 -0.471 0.000 1.518 12 V CA -0.278 61.781 62.300 -0.402 0.000 1.533 12 V CB 0.358 31.976 31.823 -0.342 0.000 1.460 12 V HN 0.096 nan 8.190 nan 0.000 0.515 13 K N 2.058 122.246 120.400 -0.353 0.000 2.218 13 K HA -0.077 4.290 4.320 0.079 0.000 0.205 13 K C 2.081 178.501 176.600 -0.300 0.000 1.046 13 K CA 1.544 57.675 56.287 -0.260 0.000 0.933 13 K CB -0.170 32.221 32.500 -0.180 0.000 0.728 13 K HN 0.731 nan 8.250 nan 0.000 0.454 14 G N 0.701 109.179 108.800 -0.537 0.000 2.511 14 G HA2 -0.139 3.868 3.960 0.079 0.000 0.217 14 G HA3 -0.139 3.868 3.960 0.079 0.000 0.217 14 G C 0.341 175.204 174.900 -0.062 0.000 1.133 14 G CA 0.410 45.284 45.100 -0.376 0.000 0.792 14 G HN 0.548 nan 8.290 nan 0.000 0.539 15 W N -2.404 118.882 121.300 -0.024 0.000 0.713 15 W HA 0.740 5.447 4.660 0.078 0.000 0.303 15 W C 0.815 177.329 176.519 -0.008 0.000 0.842 15 W CA -0.937 56.388 57.345 -0.034 0.000 1.488 15 W CB -0.329 29.089 29.460 -0.071 0.000 1.267 15 W HN 0.047 nan 8.180 nan 0.000 0.498 16 A N 1.210 124.034 122.820 0.006 0.000 1.883 16 A HA -0.066 4.301 4.320 0.079 0.000 0.217 16 A C -0.192 177.423 177.584 0.053 0.000 1.186 16 A CA 2.177 54.209 52.037 -0.008 0.000 0.624 16 A CB -1.538 17.435 19.000 -0.045 0.000 0.822 16 A HN 0.270 nan 8.150 nan 0.000 0.444 17 P HA -0.201 nan 4.420 nan 0.000 0.216 17 P C 1.467 178.899 177.300 0.221 0.000 1.153 17 P CA 1.401 64.587 63.100 0.144 0.000 0.858 17 P CB -0.188 31.593 31.700 0.135 0.000 0.789 18 Y N 0.288 120.647 120.300 0.098 0.000 2.145 18 Y HA -0.192 4.405 4.550 0.079 0.000 0.286 18 Y C 2.074 177.840 175.900 -0.223 0.000 1.145 18 Y CA 1.367 59.484 58.100 0.029 0.000 1.148 18 Y CB -1.019 37.398 38.460 -0.072 0.000 0.981 18 Y HN -0.293 nan 8.280 nan 0.000 0.507 19 V N 0.402 120.171 119.914 -0.241 0.000 2.490 19 V HA -0.246 3.922 4.120 0.079 0.000 0.250 19 V C 1.871 177.712 176.094 -0.422 0.000 1.061 19 V CA 2.205 64.117 62.300 -0.646 0.000 1.064 19 V CB -0.654 30.927 31.823 -0.403 0.000 0.670 19 V HN 0.394 nan 8.190 nan 0.000 0.461 20 D N 0.493 120.783 120.400 -0.185 0.000 2.277 20 D HA 0.013 4.701 4.640 0.079 0.000 0.208 20 D C 1.547 177.802 176.300 -0.075 0.000 0.962 20 D CA 0.835 54.781 54.000 -0.089 0.000 0.865 20 D CB -0.072 40.722 40.800 -0.009 0.000 0.939 20 D HN 0.397 nan 8.370 nan 0.000 0.510 21 A N 0.682 123.435 122.820 -0.110 0.000 2.958 21 A HA 0.062 4.430 4.320 0.079 0.000 0.247 21 A C 1.639 179.193 177.584 -0.050 0.000 1.679 21 A CA -0.080 51.892 52.037 -0.108 0.000 1.345 21 A CB -0.764 18.068 19.000 -0.280 0.000 1.013 21 A HN 0.149 nan 8.150 nan 0.000 0.641 22 K N -0.093 120.288 120.400 -0.032 0.000 2.147 22 K HA -0.039 4.329 4.320 0.079 0.000 0.205 22 K C 1.032 177.728 176.600 0.160 0.000 1.049 22 K CA 1.277 57.594 56.287 0.049 0.000 0.936 22 K CB -0.127 32.391 32.500 0.031 0.000 0.722 22 K HN 0.619 nan 8.250 nan 0.000 0.446 23 L N 0.060 121.314 121.223 0.051 0.000 2.592 23 L HA 0.192 4.579 4.340 0.079 0.000 0.227 23 L C 0.646 177.380 176.870 -0.227 0.000 1.127 23 L CA 0.078 54.896 54.840 -0.038 0.000 0.884 23 L CB 0.388 42.415 42.059 -0.054 0.000 1.065 23 L HN 0.469 nan 8.230 nan 0.000 0.457 24 G N -0.551 108.078 108.800 -0.286 0.000 2.592 24 G HA2 -0.190 3.817 3.960 0.079 0.000 0.684 24 G HA3 -0.190 3.817 3.960 0.079 0.000 0.684 24 G C -0.901 173.706 174.900 -0.489 0.000 1.291 24 G CA -0.976 43.643 45.100 -0.801 0.000 0.891 24 G HN -0.132 nan 8.290 nan 0.000 0.544 25 F N 1.108 120.956 119.950 -0.169 0.000 2.405 25 F HA 0.647 5.221 4.527 0.079 0.000 0.355 25 F C 1.194 177.067 175.800 0.121 0.000 1.121 25 F CA -0.621 57.415 58.000 0.060 0.000 1.112 25 F CB 1.545 40.647 39.000 0.170 0.000 1.126 25 F HN 0.658 nan 8.300 nan 0.000 0.481 26 R N 2.472 123.081 120.500 0.181 0.000 2.637 26 R HA 0.194 4.581 4.340 0.079 0.000 0.269 26 R C 0.218 176.492 176.300 -0.044 0.000 1.089 26 R CA -0.070 56.017 56.100 -0.021 0.000 1.177 26 R CB 0.326 30.506 30.300 -0.199 0.000 1.091 26 R HN 0.782 nan 8.270 nan 0.000 0.540 27 N N 1.576 120.097 118.700 -0.298 0.000 2.783 27 N HA -0.183 4.604 4.740 0.079 0.000 0.247 27 N C -1.491 173.674 175.510 -0.574 0.000 1.089 27 N CA 0.883 53.610 53.050 -0.538 0.000 0.690 27 N CB -1.244 37.100 38.487 -0.239 0.000 0.991 27 N HN 0.572 nan 8.380 nan 0.000 0.552 28 H N -1.728 117.120 119.070 -0.371 0.000 2.928 28 H HA 0.291 4.894 4.556 0.079 0.000 0.371 28 H C -0.245 174.900 175.328 -0.304 0.000 1.186 28 H CA -0.398 55.539 56.048 -0.184 0.000 1.134 28 H CB 0.759 30.373 29.762 -0.247 0.000 1.824 28 H HN 0.033 nan 8.280 nan 0.000 0.554 29 W N 1.332 122.659 121.300 0.045 0.000 2.315 29 W HA 0.320 5.028 4.660 0.079 0.000 0.316 29 W C -0.634 175.753 176.519 -0.220 0.000 1.211 29 W CA -0.075 57.307 57.345 0.062 0.000 1.201 29 W CB 0.479 29.993 29.460 0.090 0.000 1.184 29 W HN 0.335 nan 8.180 nan 0.000 0.544 30 Y N 3.362 123.863 120.300 0.335 0.000 2.421 30 Y HA 0.336 4.933 4.550 0.079 0.000 0.339 30 Y C -2.048 173.630 175.900 -0.370 0.000 0.996 30 Y CA -2.932 55.176 58.100 0.012 0.000 1.046 30 Y CB 1.832 40.252 38.460 -0.067 0.000 1.226 30 Y HN 0.119 nan 8.280 nan 0.000 0.445 31 P HA 0.152 nan 4.420 nan 0.000 0.280 31 P C 0.198 176.736 177.300 -1.270 0.000 1.244 31 P CA -0.128 61.916 63.100 -1.760 0.000 0.784 31 P CB 2.246 32.148 31.700 -2.996 0.000 0.913 32 V N 0.187 119.488 119.914 -1.022 0.000 3.497 32 V HA 0.361 4.529 4.120 0.079 0.000 0.272 32 V C 0.517 176.187 176.094 -0.705 0.000 1.474 32 V CA 0.217 62.030 62.300 -0.812 0.000 1.025 32 V CB -0.559 30.991 31.823 -0.455 0.000 0.820 32 V HN 0.631 nan 8.190 nan 0.000 0.437 33 M N -1.299 117.971 119.600 -0.549 0.000 3.069 33 M HA 0.642 5.169 4.480 0.079 0.000 0.274 33 M C -2.187 173.924 176.300 -0.314 0.000 1.146 33 M CA -0.564 54.565 55.300 -0.286 0.000 0.807 33 M CB 1.499 34.003 32.600 -0.161 0.000 1.621 33 M HN -0.117 nan 8.290 nan 0.000 0.521 34 F N 0.815 120.795 119.950 0.050 0.000 2.397 34 F HA 0.540 5.114 4.527 0.079 0.000 0.331 34 F C 1.560 177.354 175.800 -0.010 0.000 1.090 34 F CA 0.016 58.033 58.000 0.029 0.000 1.065 34 F CB 1.908 40.901 39.000 -0.013 0.000 1.184 34 F HN 0.781 nan 8.300 nan 0.000 0.499 35 S N 0.910 116.713 115.700 0.172 0.000 2.374 35 S HA -0.266 4.252 4.470 0.079 0.000 0.227 35 S C 1.838 176.478 174.600 0.066 0.000 1.037 35 S CA 1.883 60.131 58.200 0.080 0.000 1.024 35 S CB -0.450 62.788 63.200 0.063 0.000 0.861 35 S HN 0.696 nan 8.310 nan 0.000 0.456 36 K N 1.305 121.754 120.400 0.081 0.000 2.574 36 K HA 0.033 4.400 4.320 0.079 0.000 0.193 36 K C 1.115 177.744 176.600 0.048 0.000 1.035 36 K CA 1.020 57.332 56.287 0.042 0.000 0.982 36 K CB -0.133 32.375 32.500 0.014 0.000 0.795 36 K HN 0.362 nan 8.250 nan 0.000 0.491 37 E N 0.533 120.779 120.200 0.076 0.000 2.474 37 E HA 0.057 4.455 4.350 0.079 0.000 0.194 37 E C -0.362 176.262 176.600 0.039 0.000 1.041 37 E CA -0.040 56.400 56.400 0.066 0.000 0.874 37 E CB 0.303 30.061 29.700 0.097 0.000 0.914 37 E HN 0.268 nan 8.360 nan 0.000 0.498 38 I N 1.378 121.964 120.570 0.026 0.000 2.448 38 I HA 0.217 4.434 4.170 0.079 0.000 0.281 38 I C -1.263 174.852 176.117 -0.003 0.000 1.027 38 I CA -0.573 60.731 61.300 0.007 0.000 1.111 38 I CB 0.722 38.719 38.000 -0.005 0.000 1.236 38 I HN -0.222 nan 8.210 nan 0.000 0.452 39 N N 4.438 123.135 118.700 -0.005 0.000 2.485 39 N HA 0.236 5.023 4.740 0.079 0.000 0.280 39 N C -0.630 174.866 175.510 -0.023 0.000 1.205 39 N CA -0.692 52.353 53.050 -0.009 0.000 0.959 39 N CB 1.046 39.533 38.487 -0.001 0.000 1.206 39 N HN 0.534 nan 8.380 nan 0.000 0.545 40 E N 0.087 120.274 120.200 -0.021 0.000 2.652 40 E HA 0.077 4.475 4.350 0.079 0.000 0.255 40 E C 0.749 177.329 176.600 -0.033 0.000 0.952 40 E CA 0.995 57.378 56.400 -0.028 0.000 0.947 40 E CB -0.395 29.297 29.700 -0.013 0.000 0.912 40 E HN 0.726 nan 8.360 nan 0.000 0.489 41 G N 4.191 112.954 108.800 -0.062 0.000 2.258 41 G HA2 -0.348 3.660 3.960 0.079 0.000 0.274 41 G HA3 -0.348 3.660 3.960 0.079 0.000 0.274 41 G C -0.066 174.814 174.900 -0.034 0.000 1.021 41 G CA 0.602 45.666 45.100 -0.059 0.000 0.798 41 G HN 0.566 nan 8.290 nan 0.000 0.507 42 E N 0.569 120.744 120.200 -0.043 0.000 2.751 42 E HA 0.271 4.668 4.350 0.079 0.000 0.219 42 E C -2.516 174.078 176.600 -0.010 0.000 1.060 42 E CA -1.996 54.399 56.400 -0.009 0.000 0.893 42 E CB 1.161 30.861 29.700 0.000 0.000 1.300 42 E HN 0.209 nan 8.360 nan 0.000 0.433 43 P HA -0.081 nan 4.420 nan 0.000 0.261 43 P C -0.806 176.548 177.300 0.090 0.000 1.183 43 P CA 0.381 63.517 63.100 0.060 0.000 0.761 43 P CB 0.519 32.340 31.700 0.201 0.000 0.785 44 K N 1.854 122.308 120.400 0.090 0.000 2.324 44 K HA 0.464 4.831 4.320 0.079 0.000 0.253 44 K C 0.082 176.752 176.600 0.118 0.000 0.932 44 K CA -0.512 55.829 56.287 0.089 0.000 0.799 44 K CB 1.716 34.251 32.500 0.059 0.000 1.154 44 K HN 0.380 nan 8.250 nan 0.000 0.425 45 T N -0.247 114.374 114.554 0.111 0.000 2.928 45 T HA 0.788 5.185 4.350 0.079 0.000 0.284 45 T C 0.049 174.817 174.700 0.113 0.000 1.008 45 T CA -0.802 61.368 62.100 0.117 0.000 1.057 45 T CB 0.641 69.572 68.868 0.104 0.000 1.018 45 T HN 0.502 nan 8.240 nan 0.000 0.493 46 L N -1.405 119.888 121.223 0.116 0.000 2.724 46 L HA 0.723 5.110 4.340 0.079 0.000 0.258 46 L C -1.216 175.718 176.870 0.107 0.000 0.967 46 L CA -1.213 53.711 54.840 0.139 0.000 0.891 46 L CB 1.932 44.087 42.059 0.161 0.000 1.456 46 L HN 0.845 nan 8.230 nan 0.000 0.416 47 K N 1.768 122.225 120.400 0.095 0.000 2.274 47 K HA 0.801 5.168 4.320 0.079 0.000 0.262 47 K C -1.871 174.740 176.600 0.018 0.000 0.961 47 K CA -0.704 55.603 56.287 0.033 0.000 0.833 47 K CB 1.710 34.207 32.500 -0.005 0.000 1.102 47 K HN 0.780 nan 8.250 nan 0.000 0.436 48 L N 5.917 127.120 121.223 -0.035 0.000 2.410 48 L HA 0.367 4.754 4.340 0.079 0.000 0.270 48 L C -0.636 176.113 176.870 -0.202 0.000 0.983 48 L CA -0.315 54.456 54.840 -0.116 0.000 0.822 48 L CB 1.371 43.348 42.059 -0.138 0.000 1.285 48 L HN 0.827 nan 8.230 nan 0.000 0.409 49 L N 5.729 126.786 121.223 -0.278 0.000 3.839 49 L HA -0.157 4.231 4.340 0.079 0.000 0.416 49 L C 1.206 177.981 176.870 -0.158 0.000 1.195 49 L CA 1.638 56.307 54.840 -0.284 0.000 0.946 49 L CB -1.787 40.062 42.059 -0.351 0.000 1.891 49 L HN 1.160 nan 8.230 nan 0.000 0.963 50 G N -2.084 106.652 108.800 -0.108 0.000 2.176 50 G HA2 -0.285 3.723 3.960 0.079 0.000 0.253 50 G HA3 -0.285 3.723 3.960 0.079 0.000 0.253 50 G C 0.287 175.173 174.900 -0.024 0.000 0.979 50 G CA 0.361 45.430 45.100 -0.051 0.000 0.641 50 G HN 0.507 nan 8.290 nan 0.000 0.530 51 E N 1.021 121.200 120.200 -0.034 0.000 2.175 51 E HA 0.332 4.729 4.350 0.079 0.000 0.278 51 E C -0.422 176.193 176.600 0.025 0.000 0.969 51 E CA -0.827 55.578 56.400 0.010 0.000 0.796 51 E CB 0.653 30.367 29.700 0.023 0.000 1.104 51 E HN 0.207 nan 8.360 nan 0.000 0.395 52 N N 3.462 122.190 118.700 0.046 0.000 2.470 52 N HA 0.212 5.000 4.740 0.079 0.000 0.268 52 N C -0.660 174.901 175.510 0.085 0.000 1.136 52 N CA 0.255 53.340 53.050 0.059 0.000 0.961 52 N CB 0.691 39.212 38.487 0.056 0.000 1.067 52 N HN 0.328 nan 8.380 nan 0.000 0.468 53 L N 1.727 123.009 121.223 0.098 0.000 2.333 53 L HA 0.606 4.993 4.340 0.079 0.000 0.263 53 L C -0.334 176.629 176.870 0.155 0.000 1.014 53 L CA -0.861 54.060 54.840 0.135 0.000 0.820 53 L CB 1.935 44.078 42.059 0.139 0.000 1.352 53 L HN 0.168 nan 8.230 nan 0.000 0.421 54 L N 1.746 123.093 121.223 0.207 0.000 2.385 54 L HA 0.671 5.058 4.340 0.079 0.000 0.273 54 L C -1.103 175.985 176.870 0.363 0.000 0.990 54 L CA -0.691 54.320 54.840 0.285 0.000 0.821 54 L CB 2.406 44.673 42.059 0.346 0.000 1.279 54 L HN 0.258 nan 8.230 nan 0.000 0.412 55 V N 2.702 122.770 119.914 0.256 0.000 2.604 55 V HA 0.600 4.768 4.120 0.079 0.000 0.305 55 V C -0.694 175.398 176.094 -0.003 0.000 1.043 55 V CA -0.675 61.724 62.300 0.165 0.000 0.888 55 V CB 2.110 33.988 31.823 0.092 0.000 0.995 55 V HN 0.747 nan 8.190 nan 0.000 0.429 56 N N 2.440 121.025 118.700 -0.191 0.000 2.416 56 N HA 0.491 5.279 4.740 0.079 0.000 0.276 56 N C -1.222 174.144 175.510 -0.241 0.000 1.261 56 N CA -0.827 51.975 53.050 -0.414 0.000 0.790 56 N CB 2.684 40.427 38.487 -1.240 0.000 1.554 56 N HN 0.672 nan 8.380 nan 0.000 0.481 57 R N 2.777 123.165 120.500 -0.187 0.000 2.360 57 R HA 0.557 4.944 4.340 0.079 0.000 0.318 57 R C -1.021 175.239 176.300 -0.066 0.000 0.950 57 R CA -0.419 55.625 56.100 -0.094 0.000 0.837 57 R CB 0.331 30.591 30.300 -0.068 0.000 1.165 57 R HN 0.593 nan 8.270 nan 0.000 0.458 58 I N 4.551 125.150 120.570 0.047 0.000 2.410 58 I HA 0.180 4.398 4.170 0.079 0.000 0.286 58 I C -0.445 175.740 176.117 0.114 0.000 1.009 58 I CA -0.663 60.682 61.300 0.074 0.000 1.111 58 I CB 1.946 40.003 38.000 0.095 0.000 1.262 58 I HN 0.728 nan 8.210 nan 0.000 0.443 59 D N 5.307 125.739 120.400 0.053 0.000 2.772 59 D HA -0.194 4.494 4.640 0.079 0.000 0.233 59 D C 1.175 177.492 176.300 0.029 0.000 1.143 59 D CA 1.650 55.678 54.000 0.046 0.000 0.700 59 D CB -0.820 40.020 40.800 0.067 0.000 1.076 59 D HN 1.165 nan 8.370 nan 0.000 0.430 60 G N -0.323 108.482 108.800 0.008 0.000 2.284 60 G HA2 -0.386 3.622 3.960 0.079 0.000 0.247 60 G HA3 -0.386 3.622 3.960 0.079 0.000 0.247 60 G C 0.414 175.286 174.900 -0.047 0.000 1.012 60 G CA 0.813 45.904 45.100 -0.015 0.000 0.618 60 G HN 0.613 nan 8.290 nan 0.000 0.521 61 K N 0.827 121.190 120.400 -0.062 0.000 2.174 61 K HA 0.663 5.030 4.320 0.079 0.000 0.275 61 K C 0.474 176.862 176.600 -0.352 0.000 1.015 61 K CA -0.757 55.406 56.287 -0.206 0.000 0.933 61 K CB 0.356 32.703 32.500 -0.255 0.000 1.025 61 K HN 0.225 nan 8.250 nan 0.000 0.463 62 L N 4.371 125.369 121.223 -0.377 0.000 2.350 62 L HA 0.339 4.726 4.340 0.079 0.000 0.275 62 L C -0.878 175.691 176.870 -0.502 0.000 1.099 62 L CA -0.723 53.937 54.840 -0.300 0.000 0.808 62 L CB 0.467 42.453 42.059 -0.121 0.000 1.149 62 L HN 0.616 nan 8.230 nan 0.000 0.442 63 Y N 0.998 121.321 120.300 0.038 0.000 2.477 63 Y HA 0.414 5.012 4.550 0.079 0.000 0.347 63 Y C -0.348 175.691 175.900 0.231 0.000 0.981 63 Y CA -0.702 57.488 58.100 0.151 0.000 1.033 63 Y CB 2.076 40.659 38.460 0.206 0.000 1.245 63 Y HN 0.475 nan 8.280 nan 0.000 0.455 64 C N 5.578 125.132 119.300 0.424 0.000 2.364 64 C HA 0.820 5.327 4.460 0.079 0.000 0.324 64 C C -1.146 174.047 174.990 0.338 0.000 1.234 64 C CA -0.670 58.574 59.018 0.377 0.000 1.417 64 C CB -0.925 26.999 27.740 0.307 0.000 2.101 64 C HN 0.832 nan 8.230 nan 0.000 0.466 65 L N 4.805 126.218 121.223 0.317 0.000 2.354 65 L HA 0.531 4.918 4.340 0.079 0.000 0.269 65 L C -0.127 176.789 176.870 0.076 0.000 1.005 65 L CA -0.640 54.259 54.840 0.098 0.000 0.819 65 L CB 1.779 43.772 42.059 -0.109 0.000 1.311 65 L HN 0.649 nan 8.230 nan 0.000 0.423 66 K N 1.292 121.688 120.400 -0.006 0.000 2.412 66 K HA -0.030 4.337 4.320 0.079 0.000 0.281 66 K C -0.148 176.437 176.600 -0.025 0.000 1.027 66 K CA -0.247 56.059 56.287 0.032 0.000 0.989 66 K CB 0.550 33.049 32.500 -0.001 0.000 0.935 66 K HN 0.398 nan 8.250 nan 0.000 0.475 67 D N 4.633 125.054 120.400 0.034 0.000 2.688 67 D HA 0.054 4.741 4.640 0.079 0.000 0.228 67 D C -0.963 175.346 176.300 0.015 0.000 1.116 67 D CA 0.193 54.212 54.000 0.030 0.000 1.023 67 D CB -0.234 40.615 40.800 0.082 0.000 1.100 67 D HN 0.473 nan 8.370 nan 0.000 0.487 68 R N 2.357 122.831 120.500 -0.043 0.000 2.745 68 R HA 0.183 4.570 4.340 0.079 0.000 0.290 68 R C -1.328 174.912 176.300 -0.100 0.000 1.260 68 R CA -0.667 55.410 56.100 -0.038 0.000 1.045 68 R CB 0.175 30.464 30.300 -0.017 0.000 1.257 68 R HN 0.259 nan 8.270 nan 0.000 0.400 69 C N 5.401 124.653 119.300 -0.081 0.000 2.611 69 C HA 0.109 4.616 4.460 0.079 0.000 0.416 69 C C 2.063 177.009 174.990 -0.073 0.000 1.366 69 C CA -0.202 58.771 59.018 -0.075 0.000 1.761 69 C CB -0.484 27.210 27.740 -0.077 0.000 2.619 69 C HN 0.972 nan 8.230 nan 0.000 0.606 70 L N 4.293 125.529 121.223 0.022 0.000 2.191 70 L HA -0.113 4.274 4.340 0.079 0.000 0.212 70 L C 2.470 179.264 176.870 -0.127 0.000 1.103 70 L CA 1.496 56.362 54.840 0.044 0.000 0.769 70 L CB -0.883 41.367 42.059 0.318 0.000 0.908 70 L HN 0.862 nan 8.230 nan 0.000 0.438 71 H N 0.683 119.359 119.070 -0.657 0.000 2.393 71 H HA -0.056 4.548 4.556 0.080 0.000 0.300 71 H C 1.237 176.290 175.328 -0.459 0.000 1.043 71 H CA 1.033 56.519 56.048 -0.937 0.000 1.205 71 H CB 0.409 29.186 29.762 -1.642 0.000 1.411 71 H HN 0.055 nan 8.280 nan 0.000 0.560 72 R N -0.018 120.159 120.500 -0.539 0.000 2.507 72 R HA 0.140 4.528 4.340 0.079 0.000 0.298 72 R C 0.790 177.003 176.300 -0.145 0.000 0.999 72 R CA 0.468 56.338 56.100 -0.384 0.000 1.082 72 R CB 0.327 30.407 30.300 -0.367 0.000 1.246 72 R HN 0.735 nan 8.270 nan 0.000 0.553 73 G N 1.383 110.109 108.800 -0.122 0.000 2.203 73 G HA2 -0.303 3.704 3.960 0.079 0.000 0.263 73 G HA3 -0.303 3.704 3.960 0.079 0.000 0.263 73 G C 0.429 175.329 174.900 0.001 0.000 1.012 73 G CA 0.645 45.715 45.100 -0.051 0.000 0.749 73 G HN 0.305 nan 8.290 nan 0.000 0.512 74 V N -3.223 116.701 119.914 0.017 0.000 2.953 74 V HA 0.670 4.837 4.120 0.079 0.000 0.304 74 V C 0.556 176.724 176.094 0.122 0.000 1.073 74 V CA -0.903 61.461 62.300 0.107 0.000 1.064 74 V CB 1.347 33.263 31.823 0.155 0.000 1.047 74 V HN 0.339 nan 8.190 nan 0.000 0.478 75 Q N 1.369 121.288 119.800 0.198 0.000 2.288 75 Q HA 0.390 4.778 4.340 0.079 0.000 0.258 75 Q C 0.858 177.047 176.000 0.316 0.000 0.957 75 Q CA -0.288 55.623 55.803 0.180 0.000 0.919 75 Q CB 1.521 30.344 28.738 0.142 0.000 1.185 75 Q HN 0.767 nan 8.270 nan 0.000 0.408 76 L N 1.441 122.793 121.223 0.216 0.000 2.131 76 L HA -0.213 4.174 4.340 0.079 0.000 0.210 76 L C 2.158 179.238 176.870 0.351 0.000 1.092 76 L CA 1.264 56.273 54.840 0.282 0.000 0.759 76 L CB -0.461 41.669 42.059 0.119 0.000 0.903 76 L HN 0.649 nan 8.230 nan 0.000 0.435 77 S N -1.219 114.618 115.700 0.228 0.000 2.595 77 S HA -0.048 4.469 4.470 0.079 0.000 0.235 77 S C 1.756 176.404 174.600 0.079 0.000 0.974 77 S CA 0.400 58.697 58.200 0.162 0.000 0.942 77 S CB -0.467 62.812 63.200 0.131 0.000 0.766 77 S HN 0.188 nan 8.310 nan 0.000 0.536 78 V N 0.957 120.901 119.914 0.050 0.000 2.515 78 V HA 0.089 4.256 4.120 0.079 0.000 0.250 78 V C 1.250 177.136 176.094 -0.348 0.000 1.058 78 V CA 1.562 63.738 62.300 -0.208 0.000 1.064 78 V CB -0.647 30.927 31.823 -0.415 0.000 0.675 78 V HN 0.631 nan 8.190 nan 0.000 0.461 79 K N 0.262 120.483 120.400 -0.298 0.000 2.834 79 K HA 0.295 4.662 4.320 0.079 0.000 0.259 79 K C -1.223 175.455 176.600 0.130 0.000 1.158 79 K CA -0.324 55.861 56.287 -0.170 0.000 1.068 79 K CB 1.503 33.783 32.500 -0.367 0.000 1.324 79 K HN 0.029 nan 8.250 nan 0.000 0.552 80 V N 3.157 123.152 119.914 0.136 0.000 2.540 80 V HA 0.033 4.201 4.120 0.079 0.000 0.297 80 V C 0.201 176.409 176.094 0.191 0.000 1.024 80 V CA 0.563 62.983 62.300 0.199 0.000 1.105 80 V CB 0.859 32.793 31.823 0.184 0.000 0.938 80 V HN 0.675 nan 8.190 nan 0.000 0.482 81 E N 3.291 123.622 120.200 0.218 0.000 2.873 81 E HA 0.257 4.654 4.350 0.079 0.000 0.232 81 E C -1.145 175.567 176.600 0.186 0.000 1.123 81 E CA -0.415 56.096 56.400 0.186 0.000 0.809 81 E CB 1.169 30.983 29.700 0.189 0.000 1.366 81 E HN 0.710 nan 8.360 nan 0.000 0.400 82 C N 4.101 123.521 119.300 0.199 0.000 2.298 82 C HA 0.148 4.655 4.460 0.079 0.000 0.451 82 C C 1.747 176.834 174.990 0.162 0.000 1.028 82 C CA -0.731 58.425 59.018 0.230 0.000 1.324 82 C CB -0.912 27.002 27.740 0.291 0.000 1.534 82 C HN 0.572 nan 8.230 nan 0.000 0.528 83 K N 1.449 121.929 120.400 0.132 0.000 2.074 83 K HA -0.123 4.244 4.320 0.079 0.000 0.209 83 K C 1.266 177.919 176.600 0.088 0.000 1.048 83 K CA 1.352 57.697 56.287 0.097 0.000 0.926 83 K CB -0.393 32.154 32.500 0.077 0.000 0.713 83 K HN 0.766 nan 8.250 nan 0.000 0.444 84 T N -3.310 111.305 114.554 0.102 0.000 2.916 84 T HA 0.345 4.742 4.350 0.079 0.000 0.292 84 T C 0.936 175.707 174.700 0.119 0.000 1.064 84 T CA -0.912 61.241 62.100 0.089 0.000 1.011 84 T CB 2.643 71.552 68.868 0.069 0.000 1.152 84 T HN -0.045 nan 8.240 nan 0.000 0.510 85 K N 0.454 120.909 120.400 0.091 0.000 2.103 85 K HA -0.119 4.248 4.320 0.079 0.000 0.207 85 K C 1.918 178.588 176.600 0.117 0.000 1.048 85 K CA 1.876 58.215 56.287 0.086 0.000 0.930 85 K CB -0.391 32.141 32.500 0.052 0.000 0.716 85 K HN 0.706 nan 8.250 nan 0.000 0.444 86 S N -0.624 115.151 115.700 0.126 0.000 2.577 86 S HA 0.030 4.548 4.470 0.079 0.000 0.219 86 S C 0.338 175.100 174.600 0.270 0.000 0.962 86 S CA -0.023 58.269 58.200 0.153 0.000 0.921 86 S CB 0.009 63.247 63.200 0.063 0.000 0.789 86 S HN 0.376 nan 8.310 nan 0.000 0.497 87 T N -1.165 113.566 114.554 0.295 0.000 2.812 87 T HA 0.738 5.136 4.350 0.079 0.000 0.294 87 T C -1.016 173.783 174.700 0.164 0.000 1.159 87 T CA -0.940 61.252 62.100 0.153 0.000 1.008 87 T CB 1.558 70.460 68.868 0.057 0.000 1.289 87 T HN 0.309 nan 8.240 nan 0.000 0.514 88 I N 0.587 121.120 120.570 -0.061 0.000 2.569 88 I HA 0.559 4.777 4.170 0.079 0.000 0.290 88 I C -1.262 174.893 176.117 0.062 0.000 1.088 88 I CA -0.490 60.815 61.300 0.008 0.000 1.047 88 I CB 2.207 40.049 38.000 -0.262 0.000 1.237 88 I HN 0.834 nan 8.210 nan 0.000 0.421 89 T N 6.565 121.187 114.554 0.114 0.000 2.770 89 T HA 0.193 4.591 4.350 0.079 0.000 0.283 89 T C -0.421 174.367 174.700 0.146 0.000 0.988 89 T CA -0.207 61.962 62.100 0.114 0.000 0.957 89 T CB 0.857 69.783 68.868 0.096 0.000 0.930 89 T HN 0.683 nan 8.240 nan 0.000 0.443 90 C N 6.357 125.739 119.300 0.137 0.000 2.642 90 C HA 0.110 4.617 4.460 0.079 0.000 0.420 90 C C 2.056 177.038 174.990 -0.013 0.000 1.349 90 C CA -0.638 58.394 59.018 0.025 0.000 1.821 90 C CB -0.734 26.986 27.740 -0.034 0.000 2.637 90 C HN 1.046 nan 8.230 nan 0.000 0.605 91 W N 4.957 126.328 121.300 0.119 0.000 2.699 91 W HA -0.037 4.657 4.660 0.057 0.000 0.249 91 W C 1.280 177.863 176.519 0.107 0.000 1.280 91 W CA 0.228 57.624 57.345 0.085 0.000 1.345 91 W CB -1.152 28.329 29.460 0.035 0.000 1.128 91 W HN 0.814 nan 8.180 nan 0.000 0.642 92 Y N 2.092 121.916 120.300 -0.793 0.000 2.170 92 Y HA -0.049 4.522 4.550 0.035 0.000 0.280 92 Y C 1.570 177.109 175.900 -0.603 0.000 1.097 92 Y CA 1.546 59.150 58.100 -0.828 0.000 1.087 92 Y CB -0.952 36.795 38.460 -1.187 0.000 1.016 92 Y HN -0.042 nan 8.280 nan 0.000 0.485 93 H N -0.786 118.233 119.070 -0.086 0.000 2.674 93 H HA 0.527 5.121 4.556 0.063 0.000 0.274 93 H C 0.930 176.302 175.328 0.074 0.000 1.121 93 H CA 0.344 56.364 56.048 -0.047 0.000 1.132 93 H CB 0.257 29.935 29.762 -0.140 0.000 1.606 93 H HN 0.335 nan 8.280 nan 0.000 0.558 94 A N -0.481 122.418 122.820 0.131 0.000 2.887 94 A HA -0.221 4.146 4.320 0.079 0.000 0.257 94 A C -0.264 177.420 177.584 0.167 0.000 1.372 94 A CA 0.267 52.381 52.037 0.129 0.000 0.879 94 A CB -2.512 16.543 19.000 0.092 0.000 1.082 94 A HN 0.402 nan 8.150 nan 0.000 0.703 95 W N 0.362 121.583 121.300 -0.132 0.000 2.223 95 W HA 0.474 5.186 4.660 0.086 0.000 0.334 95 W C 0.677 176.970 176.519 -0.376 0.000 1.334 95 W CA 1.144 58.312 57.345 -0.294 0.000 1.246 95 W CB 0.317 29.590 29.460 -0.312 0.000 1.184 95 W HN 0.328 nan 8.180 nan 0.000 0.563 96 T N 4.574 118.938 114.554 -0.316 0.000 2.807 96 T HA 0.505 4.902 4.350 0.079 0.000 0.279 96 T C -1.164 173.264 174.700 -0.453 0.000 0.993 96 T CA -0.460 61.478 62.100 -0.270 0.000 0.970 96 T CB 0.738 69.527 68.868 -0.131 0.000 0.950 96 T HN 0.040 nan 8.240 nan 0.000 0.441 97 Y N 0.676 120.919 120.300 -0.095 0.000 2.524 97 Y HA 0.575 5.171 4.550 0.076 0.000 0.344 97 Y C 0.742 176.525 175.900 -0.195 0.000 1.012 97 Y CA -1.482 56.535 58.100 -0.139 0.000 1.068 97 Y CB 1.326 39.685 38.460 -0.168 0.000 1.249 97 Y HN 0.308 nan 8.280 nan 0.000 0.468 98 R N 0.780 121.290 120.500 0.017 0.000 2.308 98 R HA 0.071 4.458 4.340 0.079 0.000 0.305 98 R C -0.165 176.105 176.300 -0.049 0.000 1.053 98 R CA -0.324 55.765 56.100 -0.019 0.000 0.957 98 R CB 0.695 30.996 30.300 0.000 0.000 1.022 98 R HN 0.900 nan 8.270 nan 0.000 0.461 99 W N 1.377 122.626 121.300 -0.085 0.000 2.374 99 W HA -0.155 4.553 4.660 0.081 0.000 0.288 99 W C 2.059 178.443 176.519 -0.226 0.000 1.218 99 W CA 0.917 58.176 57.345 -0.143 0.000 1.245 99 W CB 0.114 29.422 29.460 -0.252 0.000 1.126 99 W HN 0.712 nan 8.180 nan 0.000 0.545 100 E N 0.376 120.516 120.200 -0.100 0.000 2.110 100 E HA -0.233 4.164 4.350 0.079 0.000 0.193 100 E C 1.051 177.704 176.600 0.089 0.000 0.988 100 E CA 1.717 58.072 56.400 -0.074 0.000 0.804 100 E CB -0.035 29.619 29.700 -0.077 0.000 0.745 100 E HN 0.333 nan 8.360 nan 0.000 0.458 101 D N -2.987 117.446 120.400 0.055 0.000 2.516 101 D HA 0.127 4.814 4.640 0.079 0.000 0.241 101 D C 1.009 177.328 176.300 0.032 0.000 1.246 101 D CA 0.508 54.540 54.000 0.053 0.000 0.808 101 D CB 0.202 41.026 40.800 0.040 0.000 1.147 101 D HN 0.228 nan 8.370 nan 0.000 0.527 102 G N 0.423 109.238 108.800 0.024 0.000 2.175 102 G HA2 -0.291 3.716 3.960 0.079 0.000 0.265 102 G HA3 -0.291 3.716 3.960 0.079 0.000 0.265 102 G C 0.312 175.279 174.900 0.112 0.000 0.979 102 G CA 0.416 45.523 45.100 0.013 0.000 0.663 102 G HN 0.445 nan 8.290 nan 0.000 0.533 103 V N 1.266 121.226 119.914 0.078 0.000 2.585 103 V HA 0.284 4.452 4.120 0.079 0.000 0.296 103 V C 1.087 177.219 176.094 0.062 0.000 1.035 103 V CA 0.032 62.371 62.300 0.065 0.000 1.084 103 V CB 1.404 33.233 31.823 0.009 0.000 0.953 103 V HN 0.509 nan 8.190 nan 0.000 0.483 104 L N 7.466 128.697 121.223 0.013 0.000 2.515 104 L HA 0.154 4.541 4.340 0.079 0.000 0.281 104 L C 1.055 177.785 176.870 -0.233 0.000 1.131 104 L CA 0.353 55.043 54.840 -0.251 0.000 0.905 104 L CB 0.092 41.969 42.059 -0.303 0.000 1.246 104 L HN 0.938 nan 8.230 nan 0.000 0.463 105 C N 1.383 120.552 119.300 -0.218 0.000 2.735 105 C HA 0.479 4.986 4.460 0.079 0.000 0.271 105 C C 0.301 175.180 174.990 -0.184 0.000 1.281 105 C CA -0.423 58.498 59.018 -0.161 0.000 1.719 105 C CB -0.613 27.068 27.740 -0.099 0.000 2.024 105 C HN 0.780 nan 8.230 nan 0.000 0.566 106 D N -0.245 120.011 120.400 -0.241 0.000 2.622 106 D HA 0.484 5.171 4.640 0.079 0.000 0.255 106 D C -1.442 174.689 176.300 -0.281 0.000 1.246 106 D CA -0.210 53.658 54.000 -0.220 0.000 0.795 106 D CB 1.985 42.703 40.800 -0.137 0.000 1.369 106 D HN 0.216 nan 8.370 nan 0.000 0.425 107 I N 2.355 122.777 120.570 -0.246 0.000 2.540 107 I HA 0.052 4.270 4.170 0.079 0.000 0.280 107 I C 0.810 176.856 176.117 -0.118 0.000 1.083 107 I CA -0.456 60.702 61.300 -0.237 0.000 1.080 107 I CB 1.852 39.603 38.000 -0.415 0.000 1.205 107 I HN 0.156 nan 8.210 nan 0.000 0.459 108 L N 3.645 124.837 121.223 -0.052 0.000 2.127 108 L HA -0.170 4.218 4.340 0.079 0.000 0.211 108 L C 2.602 179.467 176.870 -0.008 0.000 1.089 108 L CA 2.249 57.077 54.840 -0.021 0.000 0.757 108 L CB -0.906 41.159 42.059 0.010 0.000 0.899 108 L HN 0.750 nan 8.230 nan 0.000 0.434 109 T N -4.692 109.867 114.554 0.009 0.000 3.088 109 T HA -0.021 4.376 4.350 0.079 0.000 0.259 109 T C 0.904 175.598 174.700 -0.011 0.000 1.122 109 T CA 0.408 62.520 62.100 0.021 0.000 1.095 109 T CB -0.379 68.531 68.868 0.069 0.000 0.930 109 T HN 0.404 nan 8.240 nan 0.000 0.508 110 N N 1.074 119.742 118.700 -0.054 0.000 2.824 110 N HA 0.192 4.979 4.740 0.079 0.000 0.224 110 N C -2.443 172.997 175.510 -0.118 0.000 1.418 110 N CA -1.267 51.735 53.050 -0.080 0.000 0.743 110 N CB 1.470 39.901 38.487 -0.093 0.000 1.395 110 N HN -0.087 nan 8.380 nan 0.000 0.548 111 P HA -0.154 nan 4.420 nan 0.000 0.220 111 P C 0.991 178.226 177.300 -0.109 0.000 1.144 111 P CA 1.437 64.476 63.100 -0.101 0.000 0.800 111 P CB 0.081 31.739 31.700 -0.069 0.000 0.772 112 T N -5.088 109.406 114.554 -0.100 0.000 3.069 112 T HA 0.123 4.520 4.350 0.079 0.000 0.252 112 T C 0.884 175.512 174.700 -0.119 0.000 1.053 112 T CA -0.281 61.761 62.100 -0.096 0.000 0.964 112 T CB -0.705 68.120 68.868 -0.071 0.000 1.005 112 T HN 0.000 nan 8.240 nan 0.000 0.532 113 S N 0.908 116.515 115.700 -0.155 0.000 2.573 113 S HA 0.339 4.856 4.470 0.079 0.000 0.297 113 S C 1.639 176.124 174.600 -0.192 0.000 1.280 113 S CA 0.091 58.178 58.200 -0.189 0.000 1.061 113 S CB 0.161 63.190 63.200 -0.285 0.000 0.812 113 S HN 0.615 nan 8.310 nan 0.000 0.500 114 A N 4.857 127.582 122.820 -0.158 0.000 2.168 114 A HA -0.014 4.353 4.320 0.079 0.000 0.215 114 A C 2.129 179.610 177.584 -0.172 0.000 1.152 114 A CA 0.656 52.610 52.037 -0.138 0.000 0.716 114 A CB -0.297 18.645 19.000 -0.097 0.000 0.794 114 A HN 0.868 nan 8.150 nan 0.000 0.465 115 Q N -0.109 119.542 119.800 -0.249 0.000 2.230 115 Q HA 0.032 4.420 4.340 0.079 0.000 0.202 115 Q C 0.522 176.321 176.000 -0.335 0.000 0.963 115 Q CA 0.374 55.990 55.803 -0.311 0.000 0.866 115 Q CB -0.366 28.064 28.738 -0.513 0.000 0.931 115 Q HN 0.702 nan 8.270 nan 0.000 0.452 116 I N 1.165 121.526 120.570 -0.349 0.000 2.828 116 I HA -0.147 4.070 4.170 0.079 0.000 0.292 116 I C 1.322 177.319 176.117 -0.201 0.000 1.206 116 I CA 1.154 62.273 61.300 -0.302 0.000 1.420 116 I CB -0.055 37.789 38.000 -0.260 0.000 1.368 116 I HN 0.414 nan 8.210 nan 0.000 0.556 117 G N 5.470 114.164 108.800 -0.177 0.000 2.184 117 G HA2 -0.273 3.735 3.960 0.079 0.000 0.264 117 G HA3 -0.273 3.735 3.960 0.079 0.000 0.264 117 G C 0.929 175.775 174.900 -0.090 0.000 0.975 117 G CA -0.182 44.850 45.100 -0.114 0.000 0.642 117 G HN 0.602 nan 8.290 nan 0.000 0.536 118 R N -0.404 120.032 120.500 -0.107 0.000 2.508 118 R HA 0.282 4.670 4.340 0.079 0.000 0.300 118 R C 0.319 176.590 176.300 -0.048 0.000 0.970 118 R CA 0.294 56.350 56.100 -0.073 0.000 1.102 118 R CB 0.531 30.783 30.300 -0.080 0.000 1.246 118 R HN 0.477 nan 8.270 nan 0.000 0.539 119 Q N 0.298 120.072 119.800 -0.043 0.000 2.423 119 Q HA 0.448 4.836 4.340 0.079 0.000 0.278 119 Q C -1.081 174.957 176.000 0.063 0.000 1.097 119 Q CA -0.570 55.249 55.803 0.027 0.000 0.809 119 Q CB 3.310 32.091 28.738 0.071 0.000 1.391 119 Q HN -0.118 nan 8.270 nan 0.000 0.428 120 K N 1.446 121.900 120.400 0.090 0.000 2.535 120 K HA 0.382 4.749 4.320 0.079 0.000 0.250 120 K C -1.326 175.311 176.600 0.063 0.000 0.948 120 K CA -0.701 55.636 56.287 0.083 0.000 0.796 120 K CB 1.532 34.050 32.500 0.029 0.000 1.216 120 K HN 0.447 nan 8.250 nan 0.000 0.432 121 L N 3.526 124.775 121.223 0.043 0.000 2.380 121 L HA 0.326 4.713 4.340 0.079 0.000 0.273 121 L C -0.276 176.514 176.870 -0.134 0.000 1.138 121 L CA 0.063 54.827 54.840 -0.127 0.000 0.832 121 L CB 0.658 42.454 42.059 -0.440 0.000 1.124 121 L HN 0.571 nan 8.230 nan 0.000 0.454 122 K N 2.572 122.876 120.400 -0.160 0.000 2.484 122 K HA 0.229 4.596 4.320 0.079 0.000 0.280 122 K C -0.535 175.886 176.600 -0.298 0.000 1.013 122 K CA 0.518 56.660 56.287 -0.242 0.000 1.029 122 K CB 0.133 32.471 32.500 -0.271 0.000 0.902 122 K HN 0.824 nan 8.250 nan 0.000 0.481 123 T N 1.234 115.587 114.554 -0.335 0.000 2.908 123 T HA 0.570 4.967 4.350 0.079 0.000 0.290 123 T C -1.063 173.416 174.700 -0.368 0.000 1.034 123 T CA -0.754 61.218 62.100 -0.213 0.000 1.010 123 T CB 0.704 69.557 68.868 -0.025 0.000 1.068 123 T HN 0.332 nan 8.240 nan 0.000 0.481 124 Y N 0.422 120.778 120.300 0.095 0.000 2.442 124 Y HA 0.536 5.133 4.550 0.078 0.000 0.344 124 Y C -2.568 173.396 175.900 0.106 0.000 0.976 124 Y CA -2.579 55.567 58.100 0.076 0.000 1.040 124 Y CB 1.949 40.433 38.460 0.040 0.000 1.228 124 Y HN 0.518 nan 8.280 nan 0.000 0.451 125 P HA 0.150 nan 4.420 nan 0.000 0.268 125 P C -1.101 176.368 177.300 0.283 0.000 1.205 125 P CA 0.070 63.298 63.100 0.213 0.000 0.771 125 P CB 0.655 32.420 31.700 0.108 0.000 0.858 126 V N 3.420 123.517 119.914 0.306 0.000 2.735 126 V HA 0.592 4.759 4.120 0.079 0.000 0.310 126 V C -0.287 175.977 176.094 0.284 0.000 1.061 126 V CA -0.477 62.011 62.300 0.315 0.000 0.913 126 V CB 1.775 33.692 31.823 0.157 0.000 1.005 126 V HN 0.527 nan 8.190 nan 0.000 0.428 127 Q N 2.213 122.179 119.800 0.276 0.000 2.309 127 Q HA 0.509 4.896 4.340 0.079 0.000 0.273 127 Q C -1.519 174.517 176.000 0.061 0.000 1.040 127 Q CA -0.628 55.214 55.803 0.064 0.000 0.834 127 Q CB 2.799 31.431 28.738 -0.177 0.000 1.345 127 Q HN 0.819 nan 8.270 nan 0.000 0.414 128 E N 1.205 121.411 120.200 0.010 0.000 2.191 128 E HA 0.763 5.160 4.350 0.079 0.000 0.278 128 E C -1.371 175.240 176.600 0.018 0.000 0.972 128 E CA -0.701 55.726 56.400 0.045 0.000 0.804 128 E CB 1.977 31.684 29.700 0.012 0.000 1.110 128 E HN 0.592 nan 8.360 nan 0.000 0.394 129 A N 3.070 125.950 122.820 0.100 0.000 2.491 129 A HA 0.381 4.748 4.320 0.079 0.000 0.293 129 A C -0.625 177.028 177.584 0.114 0.000 1.047 129 A CA -0.808 51.250 52.037 0.035 0.000 0.735 129 A CB 0.915 19.861 19.000 -0.089 0.000 1.281 129 A HN 0.473 nan 8.150 nan 0.000 0.398 130 K N 0.954 121.351 120.400 -0.006 0.000 3.071 130 K HA -0.208 4.159 4.320 0.079 0.000 0.265 130 K C 1.002 177.654 176.600 0.088 0.000 1.060 130 K CA 1.734 57.997 56.287 -0.041 0.000 0.767 130 K CB -1.917 30.433 32.500 -0.249 0.000 1.241 130 K HN 2.633 nan 8.250 nan 0.000 0.486 131 G N -1.489 107.369 108.800 0.097 0.000 2.155 131 G HA2 -0.379 3.628 3.960 0.079 0.000 0.257 131 G HA3 -0.379 3.628 3.960 0.079 0.000 0.257 131 G C 0.348 175.412 174.900 0.273 0.000 0.983 131 G CA 0.445 45.634 45.100 0.148 0.000 0.676 131 G HN 0.464 nan 8.290 nan 0.000 0.528 132 C N -0.075 119.362 119.300 0.228 0.000 2.411 132 C HA 0.701 5.208 4.460 0.079 0.000 0.330 132 C C 0.668 175.601 174.990 -0.096 0.000 1.224 132 C CA -0.932 58.116 59.018 0.050 0.000 1.770 132 C CB 1.738 29.480 27.740 0.005 0.000 2.297 132 C HN 0.351 nan 8.230 nan 0.000 0.507 133 V N 3.192 122.910 119.914 -0.328 0.000 2.364 133 V HA 0.378 4.545 4.120 0.079 0.000 0.272 133 V C -0.581 175.244 176.094 -0.449 0.000 1.036 133 V CA 0.021 62.179 62.300 -0.237 0.000 0.880 133 V CB 0.154 31.871 31.823 -0.176 0.000 0.991 133 V HN 0.673 nan 8.190 nan 0.000 0.460 134 F N 5.169 125.033 119.950 -0.143 0.000 2.436 134 F HA 0.622 5.196 4.527 0.079 0.000 0.340 134 F C 0.218 176.174 175.800 0.260 0.000 1.113 134 F CA -0.584 57.396 58.000 -0.034 0.000 1.022 134 F CB 1.469 40.438 39.000 -0.052 0.000 1.128 134 F HN 0.248 nan 8.300 nan 0.000 0.466 135 I N 3.407 124.197 120.570 0.367 0.000 2.404 135 I HA 0.166 4.383 4.170 0.079 0.000 0.293 135 I C -1.114 175.113 176.117 0.183 0.000 0.992 135 I CA -1.083 60.382 61.300 0.275 0.000 1.149 135 I CB 1.627 39.676 38.000 0.083 0.000 1.315 135 I HN 0.490 nan 8.210 nan 0.000 0.446 136 Y N 7.474 127.574 120.300 -0.332 0.000 2.595 136 Y HA 0.227 4.824 4.550 0.079 0.000 0.347 136 Y C -0.258 175.418 175.900 -0.374 0.000 1.025 136 Y CA -0.596 57.045 58.100 -0.766 0.000 1.295 136 Y CB 0.436 37.989 38.460 -1.513 0.000 1.147 136 Y HN 0.367 nan 8.280 nan 0.000 0.515 137 L N 7.110 127.992 121.223 -0.568 0.000 2.395 137 L HA 0.435 4.823 4.340 0.079 0.000 0.268 137 L C 0.215 176.663 176.870 -0.704 0.000 1.223 137 L CA 0.629 55.039 54.840 -0.717 0.000 1.093 137 L CB -1.123 40.649 42.059 -0.478 0.000 1.349 137 L HN 0.906 nan 8.230 nan 0.000 0.427 138 G N 3.304 111.727 108.800 -0.629 0.000 2.606 138 G HA2 0.403 4.410 3.960 0.079 0.000 0.300 138 G HA3 0.403 4.410 3.960 0.079 0.000 0.300 138 G C -1.717 173.208 174.900 0.043 0.000 1.360 138 G CA -0.603 44.215 45.100 -0.470 0.000 0.783 138 G HN 0.309 nan 8.290 nan 0.000 0.484 139 D N -0.305 120.153 120.400 0.098 0.000 2.252 139 D HA 0.631 5.319 4.640 0.079 0.000 0.245 139 D C 0.759 177.158 176.300 0.165 0.000 1.009 139 D CA 0.967 55.053 54.000 0.144 0.000 0.870 139 D CB 1.807 42.667 40.800 0.100 0.000 1.251 139 D HN 1.360 nan 8.370 nan 0.000 0.460 140 G N 1.624 110.494 108.800 0.117 0.000 2.760 140 G HA2 -0.186 3.822 3.960 0.079 0.000 0.246 140 G HA3 -0.186 3.822 3.960 0.079 0.000 0.246 140 G C -0.857 174.082 174.900 0.066 0.000 1.359 140 G CA -0.871 44.277 45.100 0.080 0.000 0.861 140 G HN 0.515 nan 8.290 nan 0.000 0.541 141 D N 2.392 122.800 120.400 0.013 0.000 2.417 141 D HA 0.368 5.055 4.640 0.079 0.000 0.250 141 D C -1.096 175.110 176.300 -0.155 0.000 1.166 141 D CA 0.111 54.086 54.000 -0.041 0.000 0.881 141 D CB 0.860 41.646 40.800 -0.024 0.000 1.164 141 D HN 0.434 nan 8.370 nan 0.000 0.467 142 P HA 0.247 nan 4.420 nan 0.000 0.274 142 P C -2.463 174.646 177.300 -0.318 0.000 1.237 142 P CA -1.049 61.543 63.100 -0.847 0.000 0.793 142 P CB 0.429 31.438 31.700 -1.153 0.000 0.977 143 P HA 0.403 nan 4.420 nan 0.000 0.281 143 P C -2.689 174.691 177.300 0.135 0.000 1.281 143 P CA -2.158 60.943 63.100 0.002 0.000 0.811 143 P CB -0.885 30.836 31.700 0.036 0.000 1.154 144 P HA 0.022 nan 4.420 nan 0.000 0.268 144 P C 1.072 178.289 177.300 -0.138 0.000 1.205 144 P CA -0.183 62.884 63.100 -0.054 0.000 0.771 144 P CB 0.208 31.865 31.700 -0.071 0.000 0.858 145 L N 4.693 125.628 121.223 -0.480 0.000 2.081 145 L HA -0.241 4.146 4.340 0.079 0.000 0.212 145 L C 2.093 178.708 176.870 -0.425 0.000 1.080 145 L CA 2.360 56.686 54.840 -0.856 0.000 0.754 145 L CB -1.510 39.876 42.059 -1.123 0.000 0.893 145 L HN 0.450 nan 8.230 nan 0.000 0.433 146 A N -0.355 122.289 122.820 -0.293 0.000 1.958 146 A HA -0.334 4.033 4.320 0.079 0.000 0.221 146 A C 2.545 180.055 177.584 -0.123 0.000 1.178 146 A CA 2.114 54.036 52.037 -0.192 0.000 0.642 146 A CB -0.814 18.096 19.000 -0.149 0.000 0.816 146 A HN 0.579 nan 8.150 nan 0.000 0.453 147 R N -0.460 120.008 120.500 -0.054 0.000 2.105 147 R HA -0.157 4.230 4.340 0.079 0.000 0.239 147 R C 0.006 176.350 176.300 0.074 0.000 1.135 147 R CA 1.744 57.861 56.100 0.027 0.000 0.967 147 R CB -0.192 30.162 30.300 0.091 0.000 0.861 147 R HN 0.428 nan 8.270 nan 0.000 0.442 148 D N 0.459 120.914 120.400 0.093 0.000 2.491 148 D HA 0.051 4.738 4.640 0.079 0.000 0.228 148 D C -0.305 176.048 176.300 0.088 0.000 1.183 148 D CA 0.248 54.340 54.000 0.154 0.000 0.827 148 D CB 0.926 41.899 40.800 0.289 0.000 0.989 148 D HN 0.285 nan 8.370 nan 0.000 0.494 149 T N -2.440 112.078 114.554 -0.060 0.000 2.893 149 T HA 0.633 5.030 4.350 0.079 0.000 0.291 149 T C -3.067 171.422 174.700 -0.352 0.000 1.028 149 T CA -2.354 59.672 62.100 -0.122 0.000 0.995 149 T CB 2.876 71.669 68.868 -0.126 0.000 1.051 149 T HN -0.322 nan 8.240 nan 0.000 0.470 150 P HA 0.401 nan 4.420 nan 0.000 0.274 150 P C -2.671 174.352 177.300 -0.463 0.000 1.237 150 P CA -1.600 61.031 63.100 -0.783 0.000 0.793 150 P CB -0.569 30.911 31.700 -0.367 0.000 0.977 151 P HA -0.014 nan 4.420 nan 0.000 0.265 151 P C -0.118 177.204 177.300 0.038 0.000 1.187 151 P CA 0.804 63.788 63.100 -0.194 0.000 0.766 151 P CB -0.148 31.485 31.700 -0.112 0.000 0.820 152 N N -0.281 118.428 118.700 0.015 0.000 2.967 152 N HA -0.282 4.506 4.740 0.079 0.000 0.218 152 N C 0.601 176.095 175.510 -0.027 0.000 0.870 152 N CA 0.961 54.048 53.050 0.063 0.000 1.030 152 N CB -2.395 36.211 38.487 0.198 0.000 1.027 152 N HN 0.377 nan 8.380 nan 0.000 0.603 153 F N 1.243 120.962 119.950 -0.385 0.000 2.161 153 F HA 0.076 4.651 4.527 0.079 0.000 0.300 153 F C 1.333 176.939 175.800 -0.323 0.000 1.089 153 F CA 1.432 59.004 58.000 -0.713 0.000 1.282 153 F CB 0.026 38.581 39.000 -0.741 0.000 1.010 153 F HN 0.151 nan 8.300 nan 0.000 0.485 154 L N 0.146 121.248 121.223 -0.202 0.000 2.685 154 L HA 0.121 4.508 4.340 0.079 0.000 0.233 154 L C -0.226 176.534 176.870 -0.185 0.000 1.173 154 L CA -0.435 54.268 54.840 -0.229 0.000 0.961 154 L CB -0.742 41.236 42.059 -0.136 0.000 1.217 154 L HN -0.128 nan 8.230 nan 0.000 0.478 155 D N 0.725 121.029 120.400 -0.160 0.000 2.423 155 D HA -0.050 4.637 4.640 0.079 0.000 0.238 155 D C 0.996 177.226 176.300 -0.116 0.000 1.142 155 D CA 0.057 53.992 54.000 -0.107 0.000 0.884 155 D CB 0.975 41.736 40.800 -0.066 0.000 1.199 155 D HN 0.037 nan 8.370 nan 0.000 0.438 156 D N 1.320 121.667 120.400 -0.089 0.000 2.133 156 D HA -0.218 4.470 4.640 0.079 0.000 0.192 156 D C 1.131 177.384 176.300 -0.078 0.000 1.001 156 D CA 1.503 55.454 54.000 -0.081 0.000 0.844 156 D CB -0.101 40.662 40.800 -0.061 0.000 0.944 156 D HN 0.614 nan 8.370 nan 0.000 0.447 157 D N -0.837 119.522 120.400 -0.068 0.000 2.349 157 D HA -0.024 4.663 4.640 0.079 0.000 0.215 157 D C 0.773 177.029 176.300 -0.073 0.000 1.016 157 D CA -0.219 53.743 54.000 -0.063 0.000 0.870 157 D CB -0.262 40.507 40.800 -0.051 0.000 0.917 157 D HN -0.034 nan 8.370 nan 0.000 0.524 158 M N 1.892 121.439 119.600 -0.089 0.000 2.522 158 M HA 0.146 4.673 4.480 0.079 0.000 0.333 158 M C -0.498 175.742 176.300 -0.101 0.000 1.632 158 M CA -0.337 54.908 55.300 -0.092 0.000 1.293 158 M CB 0.233 32.766 32.600 -0.113 0.000 1.857 158 M HN -0.103 nan 8.290 nan 0.000 0.456 159 E N 5.110 125.276 120.200 -0.056 0.000 2.223 159 E HA 0.298 4.696 4.350 0.079 0.000 0.282 159 E C -1.272 175.387 176.600 0.098 0.000 1.046 159 E CA -0.065 56.345 56.400 0.017 0.000 0.857 159 E CB 0.359 30.118 29.700 0.098 0.000 1.055 159 E HN 0.585 nan 8.360 nan 0.000 0.409 160 I N 6.506 127.089 120.570 0.021 0.000 2.354 160 I HA 0.352 4.569 4.170 0.079 0.000 0.292 160 I C -0.257 175.826 176.117 -0.056 0.000 0.989 160 I CA -0.628 60.703 61.300 0.050 0.000 1.188 160 I CB 0.545 38.538 38.000 -0.010 0.000 1.342 160 I HN 0.579 nan 8.210 nan 0.000 0.457 161 L N 4.906 126.023 121.223 -0.176 0.000 2.371 161 L HA 0.950 5.338 4.340 0.079 0.000 0.262 161 L C 0.252 176.791 176.870 -0.552 0.000 1.006 161 L CA -0.458 53.963 54.840 -0.697 0.000 0.818 161 L CB 2.563 43.729 42.059 -1.487 0.000 1.354 161 L HN 0.752 nan 8.230 nan 0.000 0.415 162 G N 0.812 109.190 108.800 -0.703 0.000 2.561 162 G HA2 0.489 4.497 3.960 0.079 0.000 0.310 162 G HA3 0.489 4.497 3.960 0.079 0.000 0.310 162 G C -2.245 172.546 174.900 -0.180 0.000 1.292 162 G CA -0.426 44.575 45.100 -0.166 0.000 0.811 162 G HN 0.524 nan 8.290 nan 0.000 0.482 163 K N -0.555 119.859 120.400 0.025 0.000 2.546 163 K HA 0.572 4.939 4.320 0.079 0.000 0.264 163 K C -1.984 174.647 176.600 0.052 0.000 0.937 163 K CA -0.774 55.553 56.287 0.066 0.000 0.833 163 K CB 2.399 34.940 32.500 0.068 0.000 1.378 163 K HN 0.605 nan 8.250 nan 0.000 0.432 164 N N 1.611 120.384 118.700 0.121 0.000 2.277 164 N HA 0.363 5.150 4.740 0.079 0.000 0.286 164 N C -2.178 173.448 175.510 0.193 0.000 1.140 164 N CA -0.341 52.767 53.050 0.096 0.000 0.799 164 N CB 1.880 40.395 38.487 0.046 0.000 1.596 164 N HN 0.691 nan 8.380 nan 0.000 0.473 165 Q N 1.185 121.155 119.800 0.282 0.000 2.687 165 Q HA 0.480 4.867 4.340 0.079 0.000 0.295 165 Q C -1.447 174.733 176.000 0.301 0.000 0.920 165 Q CA -0.853 55.117 55.803 0.278 0.000 0.766 165 Q CB 1.151 30.017 28.738 0.214 0.000 1.467 165 Q HN 0.490 nan 8.270 nan 0.000 0.415 166 I N 1.747 122.413 120.570 0.161 0.000 2.331 166 I HA 0.351 4.568 4.170 0.079 0.000 0.292 166 I C -0.528 175.557 176.117 -0.054 0.000 0.998 166 I CA -0.931 60.358 61.300 -0.019 0.000 1.267 166 I CB 0.962 38.912 38.000 -0.083 0.000 1.386 166 I HN 0.463 nan 8.210 nan 0.000 0.476 167 I N 6.263 126.695 120.570 -0.231 0.000 2.441 167 I HA 0.242 4.459 4.170 0.079 0.000 0.295 167 I C 0.288 176.276 176.117 -0.214 0.000 0.994 167 I CA -0.882 60.270 61.300 -0.245 0.000 1.144 167 I CB 1.713 39.472 38.000 -0.401 0.000 1.314 167 I HN 0.494 nan 8.210 nan 0.000 0.445 168 K N 4.320 124.692 120.400 -0.045 0.000 2.278 168 K HA 0.250 4.618 4.320 0.079 0.000 0.237 168 K C -0.119 176.528 176.600 0.078 0.000 1.229 168 K CA -0.063 56.233 56.287 0.015 0.000 1.155 168 K CB 0.095 32.612 32.500 0.029 0.000 1.590 168 K HN 0.690 nan 8.250 nan 0.000 0.290 169 S N 0.400 116.194 115.700 0.156 0.000 2.552 169 S HA 0.145 4.662 4.470 0.079 0.000 0.272 169 S C -0.988 173.779 174.600 0.278 0.000 1.150 169 S CA -1.170 57.144 58.200 0.190 0.000 0.849 169 S CB 1.182 64.485 63.200 0.172 0.000 1.113 169 S HN 0.474 nan 8.310 nan 0.000 0.458 170 N N 1.924 120.700 118.700 0.127 0.000 2.441 170 N HA -0.007 4.780 4.740 0.079 0.000 0.251 170 N C 1.611 177.123 175.510 0.004 0.000 1.242 170 N CA 0.349 53.463 53.050 0.107 0.000 0.898 170 N CB 0.426 38.922 38.487 0.014 0.000 1.100 170 N HN 0.943 nan 8.380 nan 0.000 0.443 171 W N 4.954 126.211 121.300 -0.072 0.000 2.350 171 W HA -0.120 4.587 4.660 0.079 0.000 0.289 171 W C 1.174 177.575 176.519 -0.197 0.000 1.215 171 W CA 0.335 57.563 57.345 -0.194 0.000 1.236 171 W CB -0.738 28.711 29.460 -0.018 0.000 1.130 171 W HN 0.582 nan 8.180 nan 0.000 0.541 172 R N 0.816 120.643 120.500 -1.121 0.000 2.115 172 R HA -0.034 4.353 4.340 0.079 0.000 0.230 172 R C 2.540 178.563 176.300 -0.461 0.000 1.111 172 R CA 1.692 57.228 56.100 -0.940 0.000 0.976 172 R CB -0.574 29.121 30.300 -1.009 0.000 0.870 172 R HN 0.239 nan 8.270 nan 0.000 0.445 173 L N -0.012 120.952 121.223 -0.431 0.000 2.141 173 L HA -0.104 4.283 4.340 0.079 0.000 0.209 173 L C 2.574 179.171 176.870 -0.456 0.000 1.094 173 L CA 1.052 55.646 54.840 -0.409 0.000 0.763 173 L CB -0.590 41.274 42.059 -0.326 0.000 0.908 173 L HN 0.247 nan 8.230 nan 0.000 0.437 174 A N -0.140 122.335 122.820 -0.574 0.000 1.897 174 A HA -0.098 4.269 4.320 0.079 0.000 0.215 174 A C 2.363 179.218 177.584 -1.215 0.000 1.181 174 A CA 1.305 52.842 52.037 -0.833 0.000 0.620 174 A CB -0.691 17.720 19.000 -0.982 0.000 0.821 174 A HN 0.138 nan 8.150 nan 0.000 0.443 175 V N 0.391 119.719 119.914 -0.977 0.000 2.255 175 V HA -0.291 3.876 4.120 0.079 0.000 0.247 175 V C 2.405 178.177 176.094 -0.536 0.000 1.051 175 V CA 2.414 64.257 62.300 -0.762 0.000 1.018 175 V CB -0.839 30.798 31.823 -0.310 0.000 0.641 175 V HN 0.645 nan 8.190 nan 0.000 0.445 176 E N -0.116 119.861 120.200 -0.373 0.000 2.204 176 E HA -0.222 4.175 4.350 0.079 0.000 0.194 176 E C 2.004 178.416 176.600 -0.314 0.000 0.989 176 E CA 1.203 57.458 56.400 -0.242 0.000 0.824 176 E CB -0.212 29.411 29.700 -0.128 0.000 0.756 176 E HN 0.657 nan 8.360 nan 0.000 0.477 177 N N 0.428 118.867 118.700 -0.434 0.000 2.216 177 N HA -0.092 4.695 4.740 0.079 0.000 0.183 177 N C 1.864 176.947 175.510 -0.710 0.000 1.017 177 N CA 1.466 54.199 53.050 -0.527 0.000 0.861 177 N CB -0.187 38.011 38.487 -0.481 0.000 0.986 177 N HN 0.106 nan 8.380 nan 0.000 0.428 178 G N -0.963 107.541 108.800 -0.492 0.000 2.394 178 G HA2 -0.159 3.848 3.960 0.079 0.000 0.214 178 G HA3 -0.159 3.848 3.960 0.079 0.000 0.214 178 G C 0.401 175.250 174.900 -0.084 0.000 1.176 178 G CA 0.077 45.041 45.100 -0.228 0.000 0.786 178 G HN 0.359 nan 8.290 nan 0.000 0.533 179 F N 2.312 122.089 119.950 -0.289 0.000 2.660 179 F HA 0.421 4.995 4.527 0.079 0.000 0.342 179 F C -0.647 175.039 175.800 -0.189 0.000 1.195 179 F CA -1.796 56.061 58.000 -0.238 0.000 1.300 179 F CB 0.002 38.787 39.000 -0.359 0.000 1.616 179 F HN -0.069 nan 8.300 nan 0.000 0.592 180 D N 3.881 124.146 120.400 -0.224 0.000 2.575 180 D HA 0.247 4.934 4.640 0.079 0.000 0.250 180 D C -2.113 174.224 176.300 0.063 0.000 1.279 180 D CA -1.937 51.975 54.000 -0.146 0.000 0.925 180 D CB 2.482 43.197 40.800 -0.143 0.000 1.261 180 D HN 0.097 nan 8.370 nan 0.000 0.567 181 P HA -0.031 nan 4.420 nan 0.000 0.223 181 P C 0.883 178.253 177.300 0.116 0.000 1.151 181 P CA 0.445 63.551 63.100 0.011 0.000 0.787 181 P CB 0.619 32.263 31.700 -0.093 0.000 0.788 182 S N -0.569 115.191 115.700 0.101 0.000 2.503 182 S HA -0.048 4.469 4.470 0.079 0.000 0.217 182 S C 1.838 176.505 174.600 0.111 0.000 0.999 182 S CA 0.050 58.325 58.200 0.124 0.000 0.914 182 S CB -1.021 62.325 63.200 0.242 0.000 0.782 182 S HN 0.454 nan 8.310 nan 0.000 0.520 183 H N 2.597 121.684 119.070 0.029 0.000 2.521 183 H HA 0.041 4.645 4.556 0.079 0.000 0.286 183 H C 1.744 177.041 175.328 -0.051 0.000 1.034 183 H CA 1.132 57.163 56.048 -0.028 0.000 1.278 183 H CB -0.746 28.959 29.762 -0.095 0.000 1.386 183 H HN 0.581 nan 8.280 nan 0.000 0.567 184 I N -1.725 118.471 120.570 -0.622 0.000 2.953 184 I HA -0.203 4.015 4.170 0.079 0.000 0.271 184 I C 2.213 178.208 176.117 -0.203 0.000 1.286 184 I CA 0.840 61.904 61.300 -0.394 0.000 1.449 184 I CB -1.027 36.931 38.000 -0.070 0.000 1.086 184 I HN -0.011 nan 8.210 nan 0.000 0.483 185 Y N 3.277 123.427 120.300 -0.250 0.000 2.274 185 Y HA -0.196 4.401 4.550 0.079 0.000 0.290 185 Y C 2.311 178.089 175.900 -0.203 0.000 1.145 185 Y CA 2.033 60.029 58.100 -0.174 0.000 1.203 185 Y CB -0.229 38.157 38.460 -0.124 0.000 0.984 185 Y HN 0.412 nan 8.280 nan 0.000 0.533 186 I N -2.726 117.650 120.570 -0.323 0.000 2.756 186 I HA -0.177 4.040 4.170 0.079 0.000 0.262 186 I C 1.070 176.877 176.117 -0.515 0.000 1.225 186 I CA 1.389 62.429 61.300 -0.434 0.000 1.472 186 I CB -0.539 37.130 38.000 -0.551 0.000 1.094 186 I HN 0.148 nan 8.210 nan 0.000 0.454 187 H N 2.525 121.405 119.070 -0.317 0.000 2.529 187 H HA 0.137 4.741 4.556 0.079 0.000 0.277 187 H C 1.604 176.842 175.328 -0.150 0.000 1.004 187 H CA 0.383 56.232 56.048 -0.332 0.000 1.167 187 H CB 0.052 29.438 29.762 -0.626 0.000 1.445 187 H HN 0.593 nan 8.280 nan 0.000 0.554 188 K N 0.423 120.748 120.400 -0.124 0.000 2.211 188 K HA -0.118 4.249 4.320 0.079 0.000 0.204 188 K C 0.173 176.752 176.600 -0.035 0.000 1.047 188 K CA 1.586 57.809 56.287 -0.107 0.000 0.935 188 K CB 0.199 32.538 32.500 -0.268 0.000 0.728 188 K HN 0.027 nan 8.250 nan 0.000 0.452 189 D N 1.102 121.485 120.400 -0.027 0.000 2.402 189 D HA 0.026 4.713 4.640 0.079 0.000 0.216 189 D C -0.225 176.116 176.300 0.069 0.000 1.128 189 D CA 0.051 54.060 54.000 0.016 0.000 0.833 189 D CB 0.655 41.453 40.800 -0.002 0.000 0.971 189 D HN 0.139 nan 8.370 nan 0.000 0.503 190 S N 1.062 116.829 115.700 0.112 0.000 2.552 190 S HA 0.020 4.537 4.470 0.079 0.000 0.289 190 S C 1.863 176.565 174.600 0.170 0.000 1.304 190 S CA -0.544 57.760 58.200 0.173 0.000 1.063 190 S CB 0.367 63.735 63.200 0.279 0.000 0.848 190 S HN 0.271 nan 8.310 nan 0.000 0.499 191 I N 3.288 123.946 120.570 0.146 0.000 2.567 191 I HA -0.056 4.161 4.170 0.079 0.000 0.257 191 I C 1.915 178.102 176.117 0.117 0.000 1.184 191 I CA 1.056 62.421 61.300 0.108 0.000 1.451 191 I CB -0.416 37.632 38.000 0.080 0.000 1.089 191 I HN 0.578 nan 8.210 nan 0.000 0.441 192 L N 1.149 122.479 121.223 0.178 0.000 2.093 192 L HA -0.061 4.326 4.340 0.079 0.000 0.208 192 L C 2.359 179.300 176.870 0.118 0.000 1.085 192 L CA 1.550 56.477 54.840 0.146 0.000 0.755 192 L CB -0.464 41.705 42.059 0.182 0.000 0.904 192 L HN 0.084 nan 8.230 nan 0.000 0.435 193 V N 0.237 120.255 119.914 0.173 0.000 2.255 193 V HA -0.341 3.827 4.120 0.079 0.000 0.247 193 V C 2.662 178.811 176.094 0.091 0.000 1.051 193 V CA 2.425 64.810 62.300 0.141 0.000 1.018 193 V CB -0.778 31.142 31.823 0.163 0.000 0.641 193 V HN 0.560 nan 8.190 nan 0.000 0.445 194 K N -0.191 120.257 120.400 0.081 0.000 2.021 194 K HA -0.166 4.201 4.320 0.079 0.000 0.205 194 K C 1.807 178.433 176.600 0.044 0.000 1.047 194 K CA 1.647 57.970 56.287 0.059 0.000 0.943 194 K CB -0.286 32.245 32.500 0.052 0.000 0.725 194 K HN 0.389 nan 8.250 nan 0.000 0.439 195 D N 0.567 120.990 120.400 0.038 0.000 2.351 195 D HA -0.129 4.559 4.640 0.079 0.000 0.216 195 D C 0.767 177.070 176.300 0.005 0.000 0.968 195 D CA 0.978 54.986 54.000 0.013 0.000 0.899 195 D CB -0.091 40.710 40.800 0.002 0.000 0.907 195 D HN 0.223 nan 8.370 nan 0.000 0.514 196 N N 0.209 118.926 118.700 0.028 0.000 2.299 196 N HA -0.016 4.771 4.740 0.079 0.000 0.246 196 N C -0.941 174.595 175.510 0.042 0.000 1.254 196 N CA -0.165 52.908 53.050 0.037 0.000 0.879 196 N CB 0.287 38.816 38.487 0.069 0.000 1.214 196 N HN -0.244 nan 8.380 nan 0.000 0.510 197 D N 0.362 120.788 120.400 0.042 0.000 2.704 197 D HA -0.210 4.478 4.640 0.079 0.000 0.232 197 D C -0.827 175.507 176.300 0.058 0.000 1.183 197 D CA 0.639 54.669 54.000 0.050 0.000 0.647 197 D CB -0.858 39.968 40.800 0.043 0.000 1.013 197 D HN 0.399 nan 8.370 nan 0.000 0.415 198 L N -0.181 121.079 121.223 0.062 0.000 2.395 198 L HA 0.579 4.967 4.340 0.079 0.000 0.269 198 L C 1.013 177.947 176.870 0.107 0.000 1.133 198 L CA -0.569 54.315 54.840 0.073 0.000 0.812 198 L CB 1.191 43.290 42.059 0.066 0.000 1.125 198 L HN 0.234 nan 8.230 nan 0.000 0.452 199 A N 3.902 126.803 122.820 0.135 0.000 2.252 199 A HA 0.654 5.021 4.320 0.079 0.000 0.309 199 A C -0.869 176.848 177.584 0.221 0.000 1.285 199 A CA -0.265 51.884 52.037 0.187 0.000 0.900 199 A CB 0.498 19.615 19.000 0.195 0.000 1.157 199 A HN 0.517 nan 8.150 nan 0.000 0.536 200 L N 5.760 127.101 121.223 0.197 0.000 2.482 200 L HA 0.562 4.949 4.340 0.079 0.000 0.269 200 L C -2.533 174.212 176.870 -0.209 0.000 0.967 200 L CA -1.369 53.508 54.840 0.062 0.000 0.851 200 L CB 2.665 44.798 42.059 0.123 0.000 1.242 200 L HN 0.484 nan 8.230 nan 0.000 0.404 201 P HA 0.188 nan 4.420 nan 0.000 0.277 201 P C 0.682 177.628 177.300 -0.591 0.000 1.271 201 P CA -0.340 62.042 63.100 -1.196 0.000 0.795 201 P CB 1.155 31.866 31.700 -1.649 0.000 1.101 202 L N -1.362 119.593 121.223 -0.447 0.000 2.291 202 L HA 0.182 4.569 4.340 0.079 0.000 0.214 202 L C 1.354 178.156 176.870 -0.113 0.000 1.120 202 L CA 1.173 55.930 54.840 -0.140 0.000 0.799 202 L CB -0.664 41.406 42.059 0.019 0.000 0.925 202 L HN 0.612 nan 8.230 nan 0.000 0.446 203 G N -1.375 107.241 108.800 -0.306 0.000 2.473 203 G HA2 0.337 4.345 3.960 0.079 0.000 0.298 203 G HA3 0.337 4.345 3.960 0.079 0.000 0.298 203 G C -1.600 173.095 174.900 -0.341 0.000 1.575 203 G CA -0.772 44.198 45.100 -0.217 0.000 0.846 203 G HN -0.197 nan 8.290 nan 0.000 0.585 204 F N 1.689 121.579 119.950 -0.101 0.000 2.371 204 F HA 0.632 5.206 4.527 0.079 0.000 0.363 204 F C 1.005 176.749 175.800 -0.094 0.000 1.122 204 F CA -0.041 57.902 58.000 -0.095 0.000 1.129 204 F CB 1.725 40.676 39.000 -0.082 0.000 1.173 204 F HN 0.677 nan 8.300 nan 0.000 0.489 205 A N 5.309 128.160 122.820 0.051 0.000 2.279 205 A HA 0.700 5.068 4.320 0.079 0.000 0.303 205 A C -2.523 175.061 177.584 0.001 0.000 1.108 205 A CA -1.928 50.105 52.037 -0.008 0.000 0.830 205 A CB 0.180 19.173 19.000 -0.013 0.000 1.106 205 A HN 0.444 nan 8.150 nan 0.000 0.493 206 P HA 0.126 nan 4.420 nan 0.000 0.264 206 P C 0.699 178.001 177.300 0.003 0.000 1.183 206 P CA 0.804 63.880 63.100 -0.041 0.000 0.763 206 P CB 0.615 32.269 31.700 -0.077 0.000 0.807 207 G N 2.106 110.921 108.800 0.024 0.000 2.580 207 G HA2 0.266 4.274 3.960 0.079 0.000 0.225 207 G HA3 0.266 4.274 3.960 0.079 0.000 0.225 207 G C 1.245 176.160 174.900 0.026 0.000 1.521 207 G CA 0.268 45.396 45.100 0.047 0.000 1.068 207 G HN 0.526 nan 8.290 nan 0.000 0.564 208 G N -1.663 107.155 108.800 0.031 0.000 2.608 208 G HA2 0.132 4.139 3.960 0.079 0.000 0.210 208 G HA3 0.132 4.139 3.960 0.079 0.000 0.210 208 G C 0.132 175.031 174.900 -0.001 0.000 1.139 208 G CA 0.480 45.590 45.100 0.017 0.000 0.812 208 G HN 0.468 nan 8.290 nan 0.000 0.529 209 D N 0.167 120.558 120.400 -0.016 0.000 2.460 209 D HA 0.215 4.902 4.640 0.079 0.000 0.232 209 D C 1.688 177.945 176.300 -0.073 0.000 1.079 209 D CA -0.603 53.369 54.000 -0.047 0.000 0.864 209 D CB 1.335 42.094 40.800 -0.069 0.000 1.048 209 D HN 0.313 nan 8.370 nan 0.000 0.523 210 R N 3.188 123.658 120.500 -0.050 0.000 2.088 210 R HA -0.165 4.222 4.340 0.079 0.000 0.232 210 R C 1.564 177.827 176.300 -0.062 0.000 1.136 210 R CA 0.844 56.914 56.100 -0.049 0.000 0.926 210 R CB -0.324 29.958 30.300 -0.031 0.000 0.837 210 R HN 0.059 nan 8.270 nan 0.000 0.429 211 K N 0.862 121.230 120.400 -0.053 0.000 2.520 211 K HA -0.157 4.210 4.320 0.079 0.000 0.197 211 K C 1.849 178.396 176.600 -0.089 0.000 1.043 211 K CA 1.469 57.727 56.287 -0.048 0.000 0.944 211 K CB 0.007 32.488 32.500 -0.032 0.000 0.770 211 K HN 0.538 nan 8.250 nan 0.000 0.480 212 Q N -1.099 118.605 119.800 -0.160 0.000 2.396 212 Q HA 0.007 4.394 4.340 0.079 0.000 0.220 212 Q C 1.865 177.608 176.000 -0.429 0.000 0.900 212 Q CA 0.272 55.881 55.803 -0.324 0.000 0.925 212 Q CB 0.191 28.671 28.738 -0.431 0.000 1.065 212 Q HN 0.462 nan 8.270 nan 0.000 0.535 213 Q N -0.180 119.482 119.800 -0.231 0.000 2.163 213 Q HA -0.023 4.365 4.340 0.079 0.000 0.198 213 Q C 0.226 176.236 176.000 0.017 0.000 0.954 213 Q CA 0.988 56.757 55.803 -0.055 0.000 0.851 213 Q CB 0.425 29.162 28.738 -0.002 0.000 0.928 213 Q HN 0.079 nan 8.270 nan 0.000 0.459 214 T N 0.314 114.868 114.554 -0.001 0.000 2.767 214 T HA 0.385 4.782 4.350 0.079 0.000 0.288 214 T C -1.040 173.695 174.700 0.058 0.000 0.963 214 T CA -0.676 61.456 62.100 0.052 0.000 1.019 214 T CB 0.969 69.861 68.868 0.040 0.000 0.923 214 T HN 0.199 nan 8.240 nan 0.000 0.468 215 R N 4.640 125.210 120.500 0.115 0.000 2.435 215 R HA 0.535 4.923 4.340 0.079 0.000 0.308 215 R C -1.380 174.988 176.300 0.113 0.000 0.975 215 R CA -0.628 55.536 56.100 0.106 0.000 0.867 215 R CB 1.158 31.523 30.300 0.108 0.000 1.171 215 R HN 0.535 nan 8.270 nan 0.000 0.470 216 V N 5.597 125.549 119.914 0.064 0.000 2.427 216 V HA 0.148 4.315 4.120 0.079 0.000 0.268 216 V C 0.043 176.163 176.094 0.045 0.000 1.046 216 V CA -0.406 61.913 62.300 0.032 0.000 0.970 216 V CB 1.291 33.135 31.823 0.035 0.000 1.001 216 V HN 0.459 nan 8.190 nan 0.000 0.476 217 V N 5.794 125.719 119.914 0.018 0.000 2.348 217 V HA 0.386 4.553 4.120 0.079 0.000 0.270 217 V C 0.284 176.401 176.094 0.038 0.000 1.037 217 V CA -0.194 62.159 62.300 0.088 0.000 0.872 217 V CB 1.258 33.214 31.823 0.222 0.000 1.002 217 V HN 1.147 nan 8.190 nan 0.000 0.464 218 D N 1.287 121.698 120.400 0.018 0.000 2.563 218 D HA 0.038 4.725 4.640 0.079 0.000 0.256 218 D C 0.319 176.603 176.300 -0.026 0.000 1.400 218 D CA -0.146 53.805 54.000 -0.082 0.000 0.800 218 D CB 0.251 40.969 40.800 -0.137 0.000 1.145 218 D HN 0.562 nan 8.370 nan 0.000 0.501 219 D N -0.466 119.954 120.400 0.033 0.000 2.571 219 D HA 0.026 4.713 4.640 0.079 0.000 0.239 219 D C -0.431 175.901 176.300 0.053 0.000 1.267 219 D CA -0.333 53.689 54.000 0.037 0.000 0.823 219 D CB 0.348 41.172 40.800 0.041 0.000 1.056 219 D HN 0.092 nan 8.370 nan 0.000 0.494 220 D N 1.471 121.914 120.400 0.073 0.000 2.351 220 D HA -0.044 4.643 4.640 0.079 0.000 0.251 220 D C 1.321 177.645 176.300 0.039 0.000 1.137 220 D CA -0.319 53.727 54.000 0.077 0.000 0.879 220 D CB 2.605 43.475 40.800 0.117 0.000 1.181 220 D HN -0.146 nan 8.370 nan 0.000 0.448 221 V N 4.616 124.546 119.914 0.026 0.000 2.392 221 V HA -0.244 3.923 4.120 0.079 0.000 0.249 221 V C 2.090 178.185 176.094 0.002 0.000 1.059 221 V CA 2.433 64.740 62.300 0.012 0.000 1.051 221 V CB -0.186 31.640 31.823 0.006 0.000 0.658 221 V HN 0.632 nan 8.190 nan 0.000 0.455 222 V N -1.196 118.714 119.914 -0.006 0.000 3.510 222 V HA 0.423 4.590 4.120 0.079 0.000 0.270 222 V C 1.768 177.860 176.094 -0.003 0.000 1.201 222 V CA 1.154 63.443 62.300 -0.019 0.000 1.166 222 V CB -0.785 31.010 31.823 -0.048 0.000 0.825 222 V HN 1.059 nan 8.190 nan 0.000 0.484 223 G N 1.456 110.264 108.800 0.014 0.000 2.176 223 G HA2 -0.318 3.690 3.960 0.079 0.000 0.253 223 G HA3 -0.318 3.690 3.960 0.079 0.000 0.253 223 G C 0.406 175.338 174.900 0.054 0.000 0.979 223 G CA 0.194 45.312 45.100 0.028 0.000 0.641 223 G HN 1.064 nan 8.290 nan 0.000 0.530 224 R N 0.013 120.550 120.500 0.062 0.000 2.590 224 R HA 0.588 4.975 4.340 0.079 0.000 0.274 224 R C -0.546 175.907 176.300 0.254 0.000 1.061 224 R CA -0.044 56.136 56.100 0.134 0.000 1.081 224 R CB 0.623 30.921 30.300 -0.004 0.000 0.984 224 R HN 0.011 nan 8.270 nan 0.000 0.448 225 K N 1.766 122.346 120.400 0.301 0.000 2.376 225 K HA 0.547 4.915 4.320 0.079 0.000 0.257 225 K C -0.428 176.290 176.600 0.197 0.000 0.939 225 K CA -0.621 55.770 56.287 0.173 0.000 0.809 225 K CB 2.177 34.680 32.500 0.004 0.000 1.121 225 K HN 0.981 nan 8.250 nan 0.000 0.425 226 G N -0.000 108.710 108.800 -0.150 0.000 2.619 226 G HA2 0.571 4.579 3.960 0.079 0.000 0.305 226 G HA3 0.571 4.579 3.960 0.079 0.000 0.305 226 G C -1.690 172.789 174.900 -0.702 0.000 1.330 226 G CA -0.494 44.177 45.100 -0.715 0.000 0.789 226 G HN 0.209 nan 8.290 nan 0.000 0.487 227 V N -0.005 119.376 119.914 -0.888 0.000 2.733 227 V HA 0.503 4.671 4.120 0.079 0.000 0.306 227 V C -1.499 174.300 176.094 -0.492 0.000 1.084 227 V CA -0.766 61.248 62.300 -0.477 0.000 0.905 227 V CB 1.654 33.355 31.823 -0.204 0.000 1.010 227 V HN 0.668 nan 8.190 nan 0.000 0.424 228 Y N 1.748 121.975 120.300 -0.122 0.000 2.361 228 Y HA 0.507 5.104 4.550 0.079 0.000 0.332 228 Y C 0.329 176.321 175.900 0.153 0.000 1.101 228 Y CA -0.336 57.784 58.100 0.033 0.000 1.137 228 Y CB 1.490 39.968 38.460 0.030 0.000 1.207 228 Y HN 0.572 nan 8.280 nan 0.000 0.463 229 D N 4.171 124.762 120.400 0.318 0.000 2.464 229 D HA 0.201 4.888 4.640 0.079 0.000 0.243 229 D C -0.851 175.478 176.300 0.049 0.000 1.104 229 D CA -0.264 53.779 54.000 0.071 0.000 0.883 229 D CB 0.662 41.309 40.800 -0.256 0.000 1.050 229 D HN 0.574 nan 8.370 nan 0.000 0.524 230 L N 6.335 127.611 121.223 0.089 0.000 2.416 230 L HA 0.143 4.530 4.340 0.079 0.000 0.243 230 L C 2.089 178.950 176.870 -0.016 0.000 1.373 230 L CA -0.248 54.633 54.840 0.069 0.000 1.227 230 L CB -0.583 41.604 42.059 0.212 0.000 1.428 230 L HN 0.472 nan 8.230 nan 0.000 0.425 231 I N -1.790 118.680 120.570 -0.167 0.000 2.226 231 I HA -0.087 4.130 4.170 0.079 0.000 0.245 231 I C 2.262 178.232 176.117 -0.247 0.000 1.100 231 I CA 1.635 62.748 61.300 -0.312 0.000 1.374 231 I CB -0.622 36.866 38.000 -0.854 0.000 1.057 231 I HN 0.394 nan 8.210 nan 0.000 0.413 232 G N 1.852 110.495 108.800 -0.261 0.000 2.418 232 G HA2 -0.237 3.770 3.960 0.079 0.000 0.217 232 G HA3 -0.237 3.770 3.960 0.079 0.000 0.217 232 G C 1.596 176.470 174.900 -0.043 0.000 1.158 232 G CA 1.018 46.063 45.100 -0.091 0.000 0.771 232 G HN 0.763 nan 8.290 nan 0.000 0.545 233 E N -1.533 118.585 120.200 -0.136 0.000 2.364 233 E HA 0.067 4.464 4.350 0.079 0.000 0.196 233 E C 1.430 177.825 176.600 -0.343 0.000 0.990 233 E CA 0.392 56.636 56.400 -0.259 0.000 0.886 233 E CB -0.079 29.379 29.700 -0.404 0.000 0.866 233 E HN 0.441 nan 8.360 nan 0.000 0.493 234 H N 0.379 119.453 119.070 0.006 0.000 3.058 234 H HA 0.296 4.900 4.556 0.079 0.000 0.258 234 H C 0.905 176.248 175.328 0.024 0.000 1.015 234 H CA 0.546 56.600 56.048 0.011 0.000 1.210 234 H CB 0.926 30.686 29.762 -0.004 0.000 1.481 234 H HN 0.156 nan 8.280 nan 0.000 0.492 235 G N 0.821 109.699 108.800 0.130 0.000 2.547 235 G HA2 0.403 4.411 3.960 0.079 0.000 0.291 235 G HA3 0.403 4.411 3.960 0.079 0.000 0.291 235 G C -0.580 174.425 174.900 0.175 0.000 1.211 235 G CA -0.260 44.922 45.100 0.136 0.000 0.950 235 G HN 0.022 nan 8.290 nan 0.000 0.504 236 V N 2.632 122.644 119.914 0.163 0.000 2.334 236 V HA 0.331 4.499 4.120 0.079 0.000 0.281 236 V C -1.916 174.222 176.094 0.073 0.000 1.016 236 V CA -1.368 61.007 62.300 0.124 0.000 0.832 236 V CB 1.850 33.716 31.823 0.073 0.000 0.999 236 V HN 0.642 nan 8.190 nan 0.000 0.439 237 P HA 0.173 nan 4.420 nan 0.000 0.276 237 P C -0.641 176.513 177.300 -0.244 0.000 1.253 237 P CA 0.011 62.953 63.100 -0.264 0.000 0.766 237 P CB 1.441 33.095 31.700 -0.077 0.000 0.845 238 V N 5.686 125.350 119.914 -0.418 0.000 2.318 238 V HA 0.169 4.336 4.120 0.079 0.000 0.271 238 V C 0.809 176.674 176.094 -0.382 0.000 1.030 238 V CA 0.072 62.232 62.300 -0.234 0.000 0.844 238 V CB 0.074 31.807 31.823 -0.149 0.000 1.015 238 V HN 0.439 nan 8.190 nan 0.000 0.460 239 F N 1.318 121.244 119.950 -0.041 0.000 2.678 239 F HA 0.280 4.854 4.527 0.079 0.000 0.291 239 F C 1.278 177.089 175.800 0.018 0.000 1.123 239 F CA 0.044 58.014 58.000 -0.050 0.000 1.395 239 F CB 0.671 39.690 39.000 0.032 0.000 1.121 239 F HN 0.407 nan 8.300 nan 0.000 0.592 240 E N 0.662 120.980 120.200 0.196 0.000 2.102 240 E HA 0.359 4.756 4.350 0.079 0.000 0.263 240 E C 0.018 176.669 176.600 0.085 0.000 0.894 240 E CA -0.472 56.017 56.400 0.149 0.000 0.746 240 E CB 1.298 31.086 29.700 0.148 0.000 1.129 240 E HN 0.135 nan 8.360 nan 0.000 0.416 241 G N 2.385 111.231 108.800 0.077 0.000 2.355 241 G HA2 0.323 4.330 3.960 0.079 0.000 0.276 241 G HA3 0.323 4.330 3.960 0.079 0.000 0.276 241 G C 0.094 175.022 174.900 0.047 0.000 1.198 241 G CA -0.163 44.970 45.100 0.056 0.000 0.876 241 G HN 0.378 nan 8.290 nan 0.000 0.478 242 T N -0.455 114.115 114.554 0.026 0.000 2.908 242 T HA 0.718 5.115 4.350 0.079 0.000 0.290 242 T C -0.370 174.332 174.700 0.005 0.000 1.034 242 T CA -0.820 61.293 62.100 0.021 0.000 1.010 242 T CB 1.968 70.850 68.868 0.024 0.000 1.068 242 T HN 0.320 nan 8.240 nan 0.000 0.481 243 I N 1.575 122.149 120.570 0.006 0.000 2.439 243 I HA 0.521 4.738 4.170 0.079 0.000 0.285 243 I C 1.030 177.148 176.117 0.001 0.000 1.021 243 I CA -0.672 60.626 61.300 -0.003 0.000 1.091 243 I CB 1.528 39.526 38.000 -0.003 0.000 1.242 243 I HN 1.163 nan 8.210 nan 0.000 0.439 244 G N 4.224 113.022 108.800 -0.002 0.000 2.249 244 G HA2 -0.171 3.836 3.960 0.079 0.000 0.273 244 G HA3 -0.171 3.836 3.960 0.079 0.000 0.273 244 G C 1.001 175.904 174.900 0.006 0.000 1.036 244 G CA 0.591 45.691 45.100 0.000 0.000 0.824 244 G HN 1.486 nan 8.290 nan 0.000 0.504 245 G N -1.594 107.211 108.800 0.008 0.000 2.205 245 G HA2 -0.263 3.744 3.960 0.079 0.000 0.261 245 G HA3 -0.263 3.744 3.960 0.079 0.000 0.261 245 G C 0.156 175.066 174.900 0.017 0.000 0.980 245 G CA 1.011 46.119 45.100 0.013 0.000 0.632 245 G HN 1.025 nan 8.290 nan 0.000 0.533 246 E N 0.018 120.228 120.200 0.017 0.000 2.216 246 E HA 0.485 4.882 4.350 0.079 0.000 0.279 246 E C 0.161 176.778 176.600 0.028 0.000 0.997 246 E CA -0.812 55.601 56.400 0.021 0.000 0.817 246 E CB 2.190 31.900 29.700 0.017 0.000 1.096 246 E HN 0.089 nan 8.360 nan 0.000 0.393 247 V N 4.111 124.046 119.914 0.035 0.000 2.421 247 V HA -0.036 4.131 4.120 0.079 0.000 0.271 247 V C 1.113 177.235 176.094 0.047 0.000 1.031 247 V CA 0.174 62.503 62.300 0.047 0.000 1.032 247 V CB 0.489 32.346 31.823 0.058 0.000 1.009 247 V HN 0.659 nan 8.190 nan 0.000 0.477 248 V N 2.262 122.206 119.914 0.050 0.000 3.661 248 V HA 0.523 4.690 4.120 0.079 0.000 0.271 248 V C 0.486 176.617 176.094 0.062 0.000 1.315 248 V CA 0.154 62.483 62.300 0.049 0.000 1.072 248 V CB 0.127 31.976 31.823 0.044 0.000 0.830 248 V HN 0.750 nan 8.190 nan 0.000 0.443 249 R N 0.205 120.750 120.500 0.075 0.000 2.604 249 R HA 0.541 4.928 4.340 0.079 0.000 0.261 249 R C -1.497 174.857 176.300 0.089 0.000 1.080 249 R CA -0.190 55.958 56.100 0.079 0.000 0.917 249 R CB 1.592 31.949 30.300 0.096 0.000 1.252 249 R HN 0.458 nan 8.270 nan 0.000 0.456 250 E N 1.086 121.336 120.200 0.084 0.000 2.299 250 E HA 0.526 4.924 4.350 0.079 0.000 0.265 250 E C -0.196 176.411 176.600 0.013 0.000 0.911 250 E CA -0.972 55.489 56.400 0.101 0.000 0.789 250 E CB 1.955 31.775 29.700 0.201 0.000 1.246 250 E HN 0.734 nan 8.360 nan 0.000 0.427 251 G N 0.413 109.189 108.800 -0.041 0.000 2.489 251 G HA2 0.447 4.455 3.960 0.079 0.000 0.271 251 G HA3 0.447 4.455 3.960 0.079 0.000 0.271 251 G C -0.737 174.034 174.900 -0.215 0.000 1.427 251 G CA -0.163 44.862 45.100 -0.124 0.000 1.057 251 G HN 0.484 nan 8.290 nan 0.000 0.532 252 A N -1.557 121.179 122.820 -0.141 0.000 2.304 252 A HA 0.622 4.989 4.320 0.079 0.000 0.323 252 A C -1.163 176.313 177.584 -0.180 0.000 1.195 252 A CA -0.605 51.359 52.037 -0.121 0.000 0.826 252 A CB 0.695 19.708 19.000 0.022 0.000 1.184 252 A HN 0.571 nan 8.150 nan 0.000 0.496 253 Y N 2.105 122.457 120.300 0.087 0.000 2.833 253 Y HA 0.358 4.956 4.550 0.079 0.000 0.339 253 Y C 1.451 177.353 175.900 0.003 0.000 1.032 253 Y CA -0.204 57.882 58.100 -0.024 0.000 1.450 253 Y CB 0.177 38.580 38.460 -0.095 0.000 1.296 253 Y HN 0.767 nan 8.280 nan 0.000 0.535 254 G N -0.074 108.805 108.800 0.132 0.000 2.651 254 G HA2 0.097 4.105 3.960 0.079 0.000 0.260 254 G HA3 0.097 4.105 3.960 0.079 0.000 0.260 254 G C 0.733 175.686 174.900 0.089 0.000 1.216 254 G CA -0.323 44.837 45.100 0.101 0.000 0.913 254 G HN 0.243 nan 8.290 nan 0.000 0.535 255 E N -0.172 120.069 120.200 0.067 0.000 2.190 255 E HA -0.010 4.388 4.350 0.079 0.000 0.191 255 E C 0.646 177.280 176.600 0.057 0.000 0.978 255 E CA 0.515 56.948 56.400 0.055 0.000 0.839 255 E CB 0.111 29.835 29.700 0.040 0.000 0.787 255 E HN 0.413 nan 8.360 nan 0.000 0.473 256 K N 1.826 122.260 120.400 0.056 0.000 2.378 256 K HA 0.118 4.486 4.320 0.079 0.000 0.288 256 K C -0.026 176.614 176.600 0.066 0.000 1.057 256 K CA -0.022 56.293 56.287 0.048 0.000 0.971 256 K CB 0.836 33.356 32.500 0.033 0.000 0.975 256 K HN -0.078 nan 8.250 nan 0.000 0.475 257 I N 5.087 125.696 120.570 0.065 0.000 2.325 257 I HA 0.131 4.348 4.170 0.079 0.000 0.291 257 I C 0.456 176.623 176.117 0.083 0.000 1.019 257 I CA -0.341 61.014 61.300 0.093 0.000 1.302 257 I CB 0.457 38.507 38.000 0.084 0.000 1.401 257 I HN 0.346 nan 8.210 nan 0.000 0.485 258 V N 2.725 122.717 119.914 0.130 0.000 3.167 258 V HA 0.925 5.092 4.120 0.079 0.000 0.310 258 V C 0.488 176.691 176.094 0.183 0.000 1.207 258 V CA -0.778 61.612 62.300 0.150 0.000 1.059 258 V CB 1.475 33.409 31.823 0.185 0.000 1.079 258 V HN 1.059 nan 8.190 nan 0.000 0.446 259 A N 0.706 123.622 122.820 0.160 0.000 2.791 259 A HA -0.253 4.114 4.320 0.079 0.000 0.292 259 A C 1.166 178.705 177.584 -0.076 0.000 1.487 259 A CA 1.470 53.521 52.037 0.023 0.000 0.760 259 A CB -2.820 16.189 19.000 0.015 0.000 1.031 259 A HN 1.833 nan 8.150 nan 0.000 0.503 260 N N 0.453 119.139 118.700 -0.024 0.000 2.120 260 N HA 0.002 4.789 4.740 0.079 0.000 0.188 260 N C 0.315 175.770 175.510 -0.092 0.000 1.024 260 N CA 1.807 54.826 53.050 -0.052 0.000 0.852 260 N CB 0.064 38.544 38.487 -0.010 0.000 1.003 260 N HN 0.957 nan 8.380 nan 0.000 0.424 261 D N -1.409 118.973 120.400 -0.031 0.000 2.857 261 D HA 0.445 5.132 4.640 0.079 0.000 0.227 261 D C -1.142 175.204 176.300 0.076 0.000 1.192 261 D CA -0.612 53.410 54.000 0.036 0.000 0.857 261 D CB 1.524 42.404 40.800 0.134 0.000 1.645 261 D HN 0.074 nan 8.370 nan 0.000 0.482 262 I N 0.878 121.511 120.570 0.104 0.000 2.608 262 I HA 0.641 4.859 4.170 0.079 0.000 0.295 262 I C -0.729 175.497 176.117 0.181 0.000 1.049 262 I CA -0.716 60.651 61.300 0.111 0.000 1.063 262 I CB 2.220 40.249 38.000 0.049 0.000 1.248 262 I HN 0.666 nan 8.210 nan 0.000 0.424 263 S N 5.058 120.765 115.700 0.011 0.000 2.536 263 S HA 0.714 5.231 4.470 0.079 0.000 0.271 263 S C -1.137 173.082 174.600 -0.634 0.000 1.134 263 S CA -0.700 57.236 58.200 -0.439 0.000 0.897 263 S CB 2.177 64.827 63.200 -0.917 0.000 1.094 263 S HN 0.470 nan 8.310 nan 0.000 0.473 264 I N 1.956 121.779 120.570 -1.245 0.000 2.441 264 I HA 0.839 5.056 4.170 0.079 0.000 0.295 264 I C -1.837 173.639 176.117 -1.069 0.000 0.994 264 I CA -0.666 59.971 61.300 -1.105 0.000 1.144 264 I CB 0.919 37.942 38.000 -1.629 0.000 1.314 264 I HN 0.845 nan 8.210 nan 0.000 0.445 265 W N 6.472 127.549 121.300 -0.371 0.000 2.936 265 W HA 0.603 5.310 4.660 0.078 0.000 0.338 265 W C -0.991 175.562 176.519 0.055 0.000 1.121 265 W CA -0.687 56.583 57.345 -0.125 0.000 1.209 265 W CB 0.962 30.325 29.460 -0.162 0.000 1.420 265 W HN 0.240 nan 8.180 nan 0.000 0.516 266 L N 4.551 126.025 121.223 0.418 0.000 2.461 266 L HA 0.106 4.493 4.340 0.079 0.000 0.272 266 L C -0.812 176.152 176.870 0.157 0.000 1.197 266 L CA -1.174 53.857 54.840 0.318 0.000 0.836 266 L CB 0.799 42.942 42.059 0.141 0.000 1.105 266 L HN 0.251 nan 8.230 nan 0.000 0.477 267 P HA 0.046 nan 4.420 nan 0.000 0.245 267 P C 0.370 177.943 177.300 0.455 0.000 1.212 267 P CA 0.604 63.711 63.100 0.012 0.000 0.774 267 P CB 0.590 32.096 31.700 -0.324 0.000 0.999 268 G N -0.842 108.194 108.800 0.393 0.000 2.906 268 G HA2 0.176 4.183 3.960 0.079 0.000 0.235 268 G HA3 0.176 4.183 3.960 0.079 0.000 0.235 268 G C -1.612 173.362 174.900 0.122 0.000 3.666 268 G CA -0.276 45.083 45.100 0.430 0.000 0.647 268 G HN 0.250 nan 8.290 nan 0.000 0.417 269 V N 1.860 121.667 119.914 -0.178 0.000 2.686 269 V HA 0.874 5.041 4.120 0.079 0.000 0.306 269 V C -0.794 175.100 176.094 -0.333 0.000 1.065 269 V CA -1.040 60.895 62.300 -0.608 0.000 0.894 269 V CB 1.845 32.776 31.823 -1.487 0.000 1.004 269 V HN 0.823 nan 8.190 nan 0.000 0.424 270 L N 5.919 126.970 121.223 -0.286 0.000 2.322 270 L HA 0.660 5.047 4.340 0.079 0.000 0.279 270 L C -0.335 176.506 176.870 -0.049 0.000 1.036 270 L CA 0.064 54.849 54.840 -0.091 0.000 0.807 270 L CB 1.382 43.480 42.059 0.065 0.000 1.226 270 L HN 0.799 nan 8.230 nan 0.000 0.433 271 K N 4.202 124.620 120.400 0.029 0.000 2.450 271 K HA 0.595 4.962 4.320 0.079 0.000 0.257 271 K C -1.974 174.605 176.600 -0.036 0.000 0.953 271 K CA -0.652 55.628 56.287 -0.011 0.000 0.844 271 K CB 1.557 34.144 32.500 0.145 0.000 1.103 271 K HN 0.495 nan 8.250 nan 0.000 0.429 272 V N 3.932 123.774 119.914 -0.120 0.000 2.384 272 V HA 0.332 4.499 4.120 0.079 0.000 0.287 272 V C -0.730 175.319 176.094 -0.074 0.000 1.020 272 V CA -0.913 61.334 62.300 -0.088 0.000 0.850 272 V CB 1.161 32.883 31.823 -0.169 0.000 0.987 272 V HN 0.821 nan 8.190 nan 0.000 0.436 273 N N 6.380 125.069 118.700 -0.018 0.000 2.371 273 N HA 0.602 5.389 4.740 0.079 0.000 0.291 273 N C -3.081 172.445 175.510 0.026 0.000 1.053 273 N CA -1.419 51.629 53.050 -0.003 0.000 0.870 273 N CB 3.562 42.057 38.487 0.014 0.000 1.503 273 N HN 0.346 nan 8.380 nan 0.000 0.485 274 P HA 0.461 nan 4.420 nan 0.000 0.287 274 P C -1.463 175.894 177.300 0.094 0.000 1.270 274 P CA -0.318 62.788 63.100 0.010 0.000 0.844 274 P CB 1.317 33.004 31.700 -0.022 0.000 1.068 275 F N 2.229 122.067 119.950 -0.186 0.000 2.725 275 F HA 0.277 4.851 4.527 0.079 0.000 0.311 275 F C -2.263 173.369 175.800 -0.281 0.000 1.121 275 F CA -1.646 56.221 58.000 -0.221 0.000 0.978 275 F CB 2.269 41.153 39.000 -0.194 0.000 1.274 275 F HN 0.131 nan 8.300 nan 0.000 0.440 276 P HA 0.089 nan 4.420 nan 0.000 0.255 276 P C -0.699 176.061 177.300 -0.899 0.000 1.248 276 P CA 0.603 62.772 63.100 -1.553 0.000 0.807 276 P CB 0.274 31.304 31.700 -1.117 0.000 1.150 277 N N -0.115 118.186 118.700 -0.664 0.000 2.312 277 N HA 0.334 5.121 4.740 0.079 0.000 0.296 277 N C -2.219 173.151 175.510 -0.233 0.000 1.193 277 N CA -2.412 50.408 53.050 -0.383 0.000 0.773 277 N CB 1.685 39.920 38.487 -0.420 0.000 1.435 277 N HN -0.373 nan 8.380 nan 0.000 0.484 278 P HA -0.072 nan 4.420 nan 0.000 0.223 278 P C -0.395 176.861 177.300 -0.074 0.000 1.144 278 P CA 1.141 64.202 63.100 -0.065 0.000 0.783 278 P CB 0.104 31.790 31.700 -0.023 0.000 0.771 279 D N -2.749 117.590 120.400 -0.103 0.000 2.424 279 D HA 0.115 4.802 4.640 0.079 0.000 0.220 279 D C 0.414 176.616 176.300 -0.163 0.000 1.150 279 D CA 0.143 54.081 54.000 -0.103 0.000 0.831 279 D CB -0.281 40.474 40.800 -0.075 0.000 0.981 279 D HN 0.140 nan 8.370 nan 0.000 0.500 280 M N -0.282 119.195 119.600 -0.206 0.000 2.719 280 M HA 0.551 5.078 4.480 0.079 0.000 0.291 280 M C -0.768 175.429 176.300 -0.172 0.000 1.264 280 M CA -0.741 54.416 55.300 -0.238 0.000 0.811 280 M CB 2.984 35.342 32.600 -0.402 0.000 1.756 280 M HN -0.245 nan 8.290 nan 0.000 0.464 281 M N 0.915 120.420 119.600 -0.158 0.000 2.501 281 M HA 0.412 4.939 4.480 0.079 0.000 0.293 281 M C -1.323 174.800 176.300 -0.296 0.000 1.192 281 M CA -0.581 54.567 55.300 -0.252 0.000 0.886 281 M CB 2.855 35.246 32.600 -0.349 0.000 1.710 281 M HN 0.585 nan 8.290 nan 0.000 0.457 282 Q N 1.938 121.527 119.800 -0.352 0.000 2.331 282 Q HA 0.632 5.019 4.340 0.079 0.000 0.267 282 Q C -2.070 173.721 176.000 -0.349 0.000 1.006 282 Q CA -0.410 55.298 55.803 -0.159 0.000 0.818 282 Q CB 1.489 30.288 28.738 0.101 0.000 1.276 282 Q HN 0.592 nan 8.270 nan 0.000 0.450 283 F N 2.881 122.947 119.950 0.193 0.000 2.460 283 F HA 0.336 4.910 4.527 0.079 0.000 0.341 283 F C -0.410 175.453 175.800 0.106 0.000 1.130 283 F CA -0.674 57.373 58.000 0.077 0.000 0.962 283 F CB 1.575 40.694 39.000 0.198 0.000 1.171 283 F HN 0.460 nan 8.300 nan 0.000 0.436 284 E N 2.645 122.883 120.200 0.063 0.000 2.256 284 E HA 0.373 4.770 4.350 0.079 0.000 0.268 284 E C -1.687 174.769 176.600 -0.240 0.000 0.877 284 E CA -0.906 55.559 56.400 0.109 0.000 0.757 284 E CB 2.092 31.897 29.700 0.174 0.000 1.183 284 E HN 0.495 nan 8.360 nan 0.000 0.418 285 W N 2.323 123.557 121.300 -0.110 0.000 2.512 285 W HA 0.316 5.024 4.660 0.079 0.000 0.335 285 W C -0.946 175.484 176.519 -0.148 0.000 1.088 285 W CA -0.860 56.390 57.345 -0.159 0.000 1.236 285 W CB 1.629 31.107 29.460 0.029 0.000 1.307 285 W HN 0.614 nan 8.180 nan 0.000 0.567 286 Y N 1.172 121.812 120.300 0.567 0.000 2.805 286 Y HA 0.282 4.879 4.550 0.078 0.000 0.339 286 Y C 0.190 176.376 175.900 0.478 0.000 1.012 286 Y CA -0.881 57.516 58.100 0.494 0.000 1.262 286 Y CB 0.107 38.712 38.460 0.242 0.000 1.100 286 Y HN -0.132 nan 8.280 nan 0.000 0.559 287 V N 4.659 124.909 119.914 0.561 0.000 2.461 287 V HA 0.263 4.430 4.120 0.079 0.000 0.275 287 V C -2.243 173.950 176.094 0.164 0.000 1.047 287 V CA -2.230 60.254 62.300 0.307 0.000 0.955 287 V CB 1.066 33.063 31.823 0.290 0.000 0.988 287 V HN 0.408 nan 8.190 nan 0.000 0.471 288 P HA 0.284 nan 4.420 nan 0.000 0.270 288 P C 0.512 177.704 177.300 -0.181 0.000 1.242 288 P CA 0.197 63.166 63.100 -0.218 0.000 0.768 288 P CB 0.719 32.022 31.700 -0.661 0.000 0.820 289 I N 1.938 122.453 120.570 -0.091 0.000 2.685 289 I HA 0.034 4.251 4.170 0.079 0.000 0.251 289 I C 0.701 176.761 176.117 -0.094 0.000 1.102 289 I CA 1.124 62.339 61.300 -0.142 0.000 1.442 289 I CB 0.114 37.965 38.000 -0.249 0.000 1.194 289 I HN 0.403 nan 8.210 nan 0.000 0.448 290 D N -1.355 119.019 120.400 -0.042 0.000 2.825 290 D HA -0.008 4.679 4.640 0.079 0.000 0.327 290 D C 0.297 176.623 176.300 0.043 0.000 1.277 290 D CA -0.510 53.482 54.000 -0.013 0.000 0.950 290 D CB 0.092 40.886 40.800 -0.010 0.000 1.438 290 D HN 0.141 nan 8.370 nan 0.000 0.526 291 E N -0.624 119.608 120.200 0.052 0.000 2.338 291 E HA -0.130 4.267 4.350 0.079 0.000 0.197 291 E C 0.280 176.941 176.600 0.102 0.000 1.007 291 E CA 0.916 57.369 56.400 0.088 0.000 0.849 291 E CB -0.369 29.371 29.700 0.068 0.000 0.774 291 E HN 0.329 nan 8.360 nan 0.000 0.506 292 N N 0.569 119.317 118.700 0.081 0.000 2.197 292 N HA 0.027 4.815 4.740 0.079 0.000 0.201 292 N C 0.043 175.611 175.510 0.095 0.000 1.148 292 N CA 0.929 54.028 53.050 0.082 0.000 0.883 292 N CB 1.409 39.929 38.487 0.055 0.000 1.012 292 N HN 0.309 nan 8.380 nan 0.000 0.507 293 T N -1.044 113.567 114.554 0.094 0.000 2.896 293 T HA 0.460 4.858 4.350 0.079 0.000 0.297 293 T C -0.980 173.799 174.700 0.131 0.000 1.108 293 T CA -0.715 61.425 62.100 0.066 0.000 1.004 293 T CB 2.758 71.598 68.868 -0.046 0.000 1.159 293 T HN 0.229 nan 8.240 nan 0.000 0.499 294 H N -0.097 118.989 119.070 0.028 0.000 3.037 294 H HA 0.427 5.030 4.556 0.079 0.000 0.355 294 H C -2.092 173.290 175.328 0.091 0.000 1.263 294 H CA -0.895 55.200 56.048 0.079 0.000 1.129 294 H CB 0.668 30.586 29.762 0.259 0.000 1.861 294 H HN 0.613 nan 8.280 nan 0.000 0.546 295 Y N 1.298 121.765 120.300 0.278 0.000 2.316 295 Y HA 0.127 4.724 4.550 0.078 0.000 0.331 295 Y C -0.207 176.005 175.900 0.520 0.000 1.083 295 Y CA -0.341 57.916 58.100 0.262 0.000 1.206 295 Y CB 0.519 39.100 38.460 0.201 0.000 1.195 295 Y HN 0.504 nan 8.280 nan 0.000 0.497 296 Y N 5.996 126.580 120.300 0.473 0.000 2.700 296 Y HA 0.266 4.863 4.550 0.078 0.000 0.333 296 Y C -1.426 174.728 175.900 0.424 0.000 1.036 296 Y CA -2.287 56.112 58.100 0.497 0.000 1.287 296 Y CB -0.530 38.167 38.460 0.396 0.000 1.132 296 Y HN 0.508 nan 8.280 nan 0.000 0.510 297 F N 5.885 125.992 119.950 0.262 0.000 2.377 297 F HA 0.360 4.934 4.527 0.079 0.000 0.360 297 F C -0.107 175.752 175.800 0.098 0.000 1.147 297 F CA -0.258 57.788 58.000 0.078 0.000 1.170 297 F CB 0.251 39.238 39.000 -0.022 0.000 1.339 297 F HN 0.434 nan 8.300 nan 0.000 0.552 298 Q N 3.465 123.140 119.800 -0.208 0.000 2.243 298 Q HA 0.474 4.861 4.340 0.079 0.000 0.252 298 Q C -0.245 175.822 176.000 0.111 0.000 0.909 298 Q CA -0.661 55.102 55.803 -0.066 0.000 0.922 298 Q CB 1.745 30.361 28.738 -0.203 0.000 1.215 298 Q HN 0.648 nan 8.270 nan 0.000 0.427 299 T N -0.312 114.443 114.554 0.335 0.000 2.912 299 T HA 0.678 5.075 4.350 0.079 0.000 0.299 299 T C -0.840 174.142 174.700 0.470 0.000 1.052 299 T CA -0.833 61.534 62.100 0.446 0.000 0.996 299 T CB 0.821 70.121 68.868 0.721 0.000 1.070 299 T HN 0.414 nan 8.240 nan 0.000 0.465 300 L N 2.218 123.688 121.223 0.412 0.000 2.356 300 L HA 0.758 5.145 4.340 0.079 0.000 0.277 300 L C 0.518 177.628 176.870 0.400 0.000 0.996 300 L CA -0.998 54.064 54.840 0.369 0.000 0.822 300 L CB 2.047 44.336 42.059 0.382 0.000 1.256 300 L HN 1.039 nan 8.230 nan 0.000 0.413 301 G N 2.176 111.191 108.800 0.358 0.000 2.415 301 G HA2 0.620 4.627 3.960 0.079 0.000 0.327 301 G HA3 0.620 4.627 3.960 0.079 0.000 0.327 301 G C -1.351 173.554 174.900 0.008 0.000 1.182 301 G CA -0.390 44.880 45.100 0.283 0.000 0.924 301 G HN 0.517 nan 8.290 nan 0.000 0.470 302 K N 2.729 122.997 120.400 -0.219 0.000 2.553 302 K HA 0.447 4.814 4.320 0.079 0.000 0.250 302 K C -2.918 173.488 176.600 -0.325 0.000 0.953 302 K CA -1.614 54.409 56.287 -0.440 0.000 0.800 302 K CB 2.936 34.817 32.500 -1.031 0.000 1.243 302 K HN 0.191 nan 8.250 nan 0.000 0.435 303 P HA 0.016 nan 4.420 nan 0.000 0.265 303 P C -1.082 176.138 177.300 -0.134 0.000 1.193 303 P CA -0.248 62.776 63.100 -0.126 0.000 0.765 303 P CB 0.456 32.104 31.700 -0.085 0.000 0.823 304 C N 3.051 122.299 119.300 -0.087 0.000 2.551 304 C HA 0.529 5.037 4.460 0.079 0.000 0.332 304 C C 1.335 176.305 174.990 -0.033 0.000 1.139 304 C CA -0.147 58.840 59.018 -0.052 0.000 1.328 304 C CB 1.211 28.939 27.740 -0.021 0.000 1.903 304 C HN 0.628 nan 8.230 nan 0.000 0.459 305 A N 2.902 125.708 122.820 -0.024 0.000 2.132 305 A HA 0.254 4.621 4.320 0.079 0.000 0.213 305 A C 0.614 178.190 177.584 -0.013 0.000 1.154 305 A CA 0.909 52.934 52.037 -0.020 0.000 0.753 305 A CB -0.197 18.792 19.000 -0.018 0.000 0.826 305 A HN 1.023 nan 8.150 nan 0.000 0.469 306 N N -2.831 115.866 118.700 -0.006 0.000 3.277 306 N HA 0.185 4.972 4.740 0.079 0.000 0.278 306 N C -0.507 175.007 175.510 0.006 0.000 1.544 306 N CA -0.277 52.772 53.050 -0.002 0.000 0.869 306 N CB 0.088 38.575 38.487 -0.001 0.000 1.584 306 N HN -0.188 nan 8.380 nan 0.000 0.564 307 D N -0.126 120.277 120.400 0.005 0.000 2.178 307 D HA -0.109 4.578 4.640 0.079 0.000 0.202 307 D C 0.767 177.078 176.300 0.018 0.000 0.974 307 D CA 1.277 55.283 54.000 0.009 0.000 0.841 307 D CB 0.128 40.929 40.800 0.003 0.000 0.953 307 D HN 0.625 nan 8.370 nan 0.000 0.478 308 E N 1.017 121.227 120.200 0.017 0.000 2.051 308 E HA -0.168 4.229 4.350 0.079 0.000 0.192 308 E C 2.018 178.640 176.600 0.037 0.000 0.991 308 E CA 0.818 57.231 56.400 0.022 0.000 0.799 308 E CB -0.040 29.670 29.700 0.017 0.000 0.748 308 E HN 0.370 nan 8.360 nan 0.000 0.449 309 E N 0.549 120.771 120.200 0.037 0.000 2.106 309 E HA -0.125 4.272 4.350 0.079 0.000 0.192 309 E C 2.183 178.841 176.600 0.097 0.000 0.984 309 E CA 0.551 56.984 56.400 0.055 0.000 0.806 309 E CB 0.019 29.735 29.700 0.027 0.000 0.750 309 E HN 0.157 nan 8.360 nan 0.000 0.458 310 R N 0.765 121.313 120.500 0.080 0.000 2.081 310 R HA -0.128 4.260 4.340 0.079 0.000 0.235 310 R C 2.280 178.643 176.300 0.105 0.000 1.131 310 R CA 1.155 57.322 56.100 0.111 0.000 0.960 310 R CB -0.162 30.170 30.300 0.055 0.000 0.856 310 R HN -0.110 nan 8.270 nan 0.000 0.436 311 K N 1.407 121.844 120.400 0.062 0.000 2.097 311 K HA -0.122 4.245 4.320 0.079 0.000 0.205 311 K C 1.881 178.519 176.600 0.064 0.000 1.050 311 K CA 1.416 57.728 56.287 0.041 0.000 0.938 311 K CB -0.022 32.492 32.500 0.024 0.000 0.718 311 K HN -0.027 nan 8.250 nan 0.000 0.442 312 K N -0.976 119.479 120.400 0.093 0.000 2.026 312 K HA -0.199 4.168 4.320 0.079 0.000 0.208 312 K C 2.076 178.788 176.600 0.186 0.000 1.048 312 K CA 1.404 57.757 56.287 0.110 0.000 0.929 312 K CB -0.384 32.178 32.500 0.104 0.000 0.713 312 K HN 0.173 nan 8.250 nan 0.000 0.439 313 Y N 2.094 122.442 120.300 0.081 0.000 2.224 313 Y HA -0.184 4.413 4.550 0.079 0.000 0.289 313 Y C 2.083 178.086 175.900 0.172 0.000 1.146 313 Y CA 2.006 60.190 58.100 0.139 0.000 1.182 313 Y CB -0.436 38.081 38.460 0.095 0.000 0.983 313 Y HN 0.280 nan 8.280 nan 0.000 0.524 314 E N -0.277 119.897 120.200 -0.044 0.000 2.077 314 E HA -0.269 4.128 4.350 0.079 0.000 0.193 314 E C 2.118 178.720 176.600 0.002 0.000 0.989 314 E CA 1.593 57.913 56.400 -0.134 0.000 0.800 314 E CB -0.155 29.486 29.700 -0.100 0.000 0.746 314 E HN 0.669 nan 8.360 nan 0.000 0.452 315 Q N 0.119 119.935 119.800 0.027 0.000 2.084 315 Q HA -0.188 4.199 4.340 0.079 0.000 0.202 315 Q C 2.139 178.147 176.000 0.012 0.000 0.978 315 Q CA 1.594 57.409 55.803 0.020 0.000 0.844 315 Q CB -0.042 28.705 28.738 0.016 0.000 0.898 315 Q HN 0.404 nan 8.270 nan 0.000 0.426 316 E N 0.039 120.270 120.200 0.051 0.000 2.106 316 E HA -0.178 4.219 4.350 0.079 0.000 0.192 316 E C 1.702 178.275 176.600 -0.046 0.000 0.984 316 E CA 0.736 57.126 56.400 -0.016 0.000 0.806 316 E CB -0.143 29.650 29.700 0.155 0.000 0.750 316 E HN 0.252 nan 8.360 nan 0.000 0.458 317 F N 2.397 122.334 119.950 -0.021 0.000 2.095 317 F HA -0.212 4.362 4.527 0.079 0.000 0.298 317 F C 2.194 177.964 175.800 -0.050 0.000 1.104 317 F CA 1.471 59.477 58.000 0.009 0.000 1.232 317 F CB 0.138 38.985 39.000 -0.256 0.000 0.987 317 F HN -0.122 nan 8.300 nan 0.000 0.475 318 E N 0.007 120.233 120.200 0.043 0.000 2.106 318 E HA -0.144 4.253 4.350 0.079 0.000 0.192 318 E C 2.413 178.937 176.600 -0.126 0.000 0.984 318 E CA 1.425 57.797 56.400 -0.046 0.000 0.806 318 E CB -0.665 29.052 29.700 0.028 0.000 0.750 318 E HN 0.544 nan 8.360 nan 0.000 0.458 319 S N -0.450 115.170 115.700 -0.134 0.000 2.458 319 S HA 0.072 4.590 4.470 0.079 0.000 0.223 319 S C 1.807 176.267 174.600 -0.234 0.000 1.019 319 S CA 0.731 58.837 58.200 -0.156 0.000 0.937 319 S CB 0.538 63.659 63.200 -0.132 0.000 0.788 319 S HN 0.094 nan 8.310 nan 0.000 0.511 320 K N -0.225 119.962 120.400 -0.355 0.000 2.537 320 K HA 0.232 4.599 4.320 0.079 0.000 0.216 320 K C 1.484 177.847 176.600 -0.395 0.000 1.349 320 K CA 0.061 56.055 56.287 -0.487 0.000 0.841 320 K CB -0.573 31.414 32.500 -0.854 0.000 1.659 320 K HN 0.336 nan 8.250 nan 0.000 0.435 321 W N 2.626 123.812 121.300 -0.191 0.000 2.305 321 W HA -0.194 4.513 4.660 0.079 0.000 0.308 321 W C 2.288 178.568 176.519 -0.398 0.000 1.226 321 W CA 1.236 58.435 57.345 -0.242 0.000 1.253 321 W CB -0.055 29.317 29.460 -0.147 0.000 1.146 321 W HN 0.271 nan 8.180 nan 0.000 0.507 322 K N 0.453 120.557 120.400 -0.493 0.000 1.984 322 K HA -0.164 4.203 4.320 0.079 0.000 0.209 322 K C -0.438 176.048 176.600 -0.190 0.000 1.046 322 K CA 1.675 57.642 56.287 -0.533 0.000 0.934 322 K CB -1.323 30.725 32.500 -0.753 0.000 0.717 322 K HN -0.027 nan 8.250 nan 0.000 0.438 323 P HA -0.154 nan 4.420 nan 0.000 0.218 323 P C 1.587 178.883 177.300 -0.007 0.000 1.152 323 P CA 1.398 64.460 63.100 -0.063 0.000 0.826 323 P CB -0.032 31.622 31.700 -0.078 0.000 0.790 324 M N -1.164 118.425 119.600 -0.019 0.000 2.287 324 M HA 0.054 4.581 4.480 0.079 0.000 0.266 324 M C 1.895 178.272 176.300 0.129 0.000 1.079 324 M CA 1.594 56.916 55.300 0.037 0.000 1.146 324 M CB -0.102 32.484 32.600 -0.023 0.000 1.374 324 M HN -0.104 nan 8.290 nan 0.000 0.435 325 A N 0.175 123.086 122.820 0.152 0.000 1.997 325 A HA 0.140 4.507 4.320 0.079 0.000 0.214 325 A C 1.776 179.515 177.584 0.258 0.000 1.458 325 A CA 0.115 52.275 52.037 0.204 0.000 0.692 325 A CB -0.855 18.233 19.000 0.147 0.000 1.145 325 A HN 0.428 nan 8.150 nan 0.000 0.515 326 L N -0.131 121.197 121.223 0.175 0.000 2.081 326 L HA -0.256 4.131 4.340 0.079 0.000 0.212 326 L C 2.448 179.443 176.870 0.208 0.000 1.080 326 L CA 1.995 56.945 54.840 0.183 0.000 0.754 326 L CB -0.597 41.508 42.059 0.077 0.000 0.893 326 L HN 0.558 nan 8.230 nan 0.000 0.433 327 E N -0.748 119.546 120.200 0.157 0.000 2.134 327 E HA 0.008 4.406 4.350 0.079 0.000 0.194 327 E C 2.235 178.950 176.600 0.191 0.000 0.937 327 E CA 0.628 57.126 56.400 0.164 0.000 0.874 327 E CB -0.341 29.419 29.700 0.099 0.000 0.853 327 E HN 0.391 nan 8.360 nan 0.000 0.471 328 G N 0.883 109.787 108.800 0.173 0.000 2.450 328 G HA2 -0.267 3.740 3.960 0.079 0.000 0.220 328 G HA3 -0.267 3.740 3.960 0.079 0.000 0.220 328 G C 1.257 176.318 174.900 0.268 0.000 1.130 328 G CA 0.692 45.905 45.100 0.189 0.000 0.760 328 G HN 0.131 nan 8.290 nan 0.000 0.557 329 F N 1.023 121.054 119.950 0.135 0.000 2.243 329 F HA 0.222 4.796 4.527 0.079 0.000 0.287 329 F C 2.272 178.142 175.800 0.117 0.000 1.067 329 F CA 0.888 58.950 58.000 0.104 0.000 1.304 329 F CB -0.107 38.960 39.000 0.112 0.000 1.087 329 F HN 0.112 nan 8.300 nan 0.000 0.513 330 N N 0.210 119.111 118.700 0.335 0.000 2.515 330 N HA -0.118 4.669 4.740 0.079 0.000 0.185 330 N C 1.099 176.767 175.510 0.263 0.000 1.109 330 N CA 0.380 53.619 53.050 0.313 0.000 0.903 330 N CB -0.149 38.651 38.487 0.522 0.000 0.969 330 N HN 0.176 nan 8.380 nan 0.000 0.450 331 N N 1.206 120.050 118.700 0.241 0.000 2.223 331 N HA -0.131 4.657 4.740 0.079 0.000 0.185 331 N C 0.816 176.427 175.510 0.168 0.000 1.016 331 N CA 1.012 54.200 53.050 0.230 0.000 0.863 331 N CB -0.151 38.476 38.487 0.234 0.000 0.983 331 N HN 0.260 nan 8.380 nan 0.000 0.429 332 D N 0.697 121.151 120.400 0.091 0.000 2.219 332 D HA -0.087 4.600 4.640 0.079 0.000 0.205 332 D C 1.047 176.943 176.300 -0.673 0.000 0.970 332 D CA 0.660 54.501 54.000 -0.265 0.000 0.851 332 D CB -0.147 40.554 40.800 -0.165 0.000 0.943 332 D HN 0.257 nan 8.370 nan 0.000 0.488 333 D N 0.362 120.626 120.400 -0.227 0.000 2.178 333 D HA -0.074 4.614 4.640 0.079 0.000 0.201 333 D C 2.284 178.417 176.300 -0.278 0.000 0.980 333 D CA 0.313 54.173 54.000 -0.234 0.000 0.842 333 D CB 0.112 40.889 40.800 -0.038 0.000 0.948 333 D HN 0.309 nan 8.370 nan 0.000 0.472 334 I N 1.279 121.755 120.570 -0.156 0.000 2.113 334 I HA -0.213 4.004 4.170 0.079 0.000 0.238 334 I C 2.739 178.859 176.117 0.005 0.000 1.070 334 I CA 0.947 62.226 61.300 -0.036 0.000 1.332 334 I CB -0.510 37.558 38.000 0.113 0.000 1.044 334 I HN 0.216 nan 8.210 nan 0.000 0.402 335 W N 1.745 123.055 121.300 0.017 0.000 2.465 335 W HA 0.074 4.781 4.660 0.078 0.000 0.268 335 W C 2.210 178.721 176.519 -0.013 0.000 1.242 335 W CA 0.681 58.029 57.345 0.005 0.000 1.248 335 W CB -1.025 28.439 29.460 0.005 0.000 1.118 335 W HN 0.069 nan 8.180 nan 0.000 0.587 336 A N 2.122 124.631 122.820 -0.518 0.000 1.898 336 A HA -0.156 4.211 4.320 0.079 0.000 0.216 336 A C 2.239 179.711 177.584 -0.187 0.000 1.181 336 A CA 1.734 53.491 52.037 -0.467 0.000 0.620 336 A CB -0.789 17.830 19.000 -0.634 0.000 0.819 336 A HN 0.296 nan 8.150 nan 0.000 0.442 337 R N -0.202 120.196 120.500 -0.170 0.000 2.081 337 R HA -0.123 4.264 4.340 0.079 0.000 0.235 337 R C 2.080 178.369 176.300 -0.017 0.000 1.131 337 R CA 1.605 57.638 56.100 -0.113 0.000 0.960 337 R CB -0.360 29.889 30.300 -0.086 0.000 0.856 337 R HN 0.674 nan 8.270 nan 0.000 0.436 338 E N 0.555 120.783 120.200 0.046 0.000 2.153 338 E HA -0.157 4.240 4.350 0.079 0.000 0.194 338 E C 1.918 178.574 176.600 0.094 0.000 0.988 338 E CA 1.028 57.481 56.400 0.089 0.000 0.811 338 E CB -0.088 29.690 29.700 0.129 0.000 0.746 338 E HN 0.366 nan 8.360 nan 0.000 0.466 339 A N 0.729 123.614 122.820 0.109 0.000 2.067 339 A HA -0.090 4.277 4.320 0.079 0.000 0.219 339 A C 1.984 179.612 177.584 0.073 0.000 1.158 339 A CA 0.982 53.084 52.037 0.109 0.000 0.661 339 A CB -0.254 18.840 19.000 0.156 0.000 0.801 339 A HN 0.150 nan 8.150 nan 0.000 0.452 340 M N -0.945 118.690 119.600 0.059 0.000 2.502 340 M HA 0.026 4.553 4.480 0.079 0.000 0.243 340 M C 1.590 177.997 176.300 0.179 0.000 1.130 340 M CA 0.107 55.477 55.300 0.118 0.000 1.055 340 M CB 0.209 32.839 32.600 0.051 0.000 1.457 340 M HN 0.215 nan 8.290 nan 0.000 0.488 341 V N 0.916 120.895 119.914 0.108 0.000 2.255 341 V HA -0.312 3.856 4.120 0.079 0.000 0.247 341 V C 1.792 177.958 176.094 0.119 0.000 1.051 341 V CA 2.084 64.447 62.300 0.104 0.000 1.018 341 V CB -0.621 31.249 31.823 0.078 0.000 0.641 341 V HN 0.426 nan 8.190 nan 0.000 0.445 342 D N -0.538 119.925 120.400 0.106 0.000 2.133 342 D HA -0.210 4.477 4.640 0.079 0.000 0.195 342 D C 1.907 178.268 176.300 0.102 0.000 0.997 342 D CA 1.449 55.502 54.000 0.089 0.000 0.840 342 D CB -0.409 40.437 40.800 0.077 0.000 0.947 342 D HN 0.442 nan 8.370 nan 0.000 0.452 343 F N 0.119 120.028 119.950 -0.070 0.000 2.171 343 F HA -0.201 4.373 4.527 0.079 0.000 0.300 343 F C 1.702 177.271 175.800 -0.385 0.000 1.090 343 F CA 1.224 59.088 58.000 -0.226 0.000 1.293 343 F CB -0.279 38.550 39.000 -0.285 0.000 1.013 343 F HN -0.032 nan 8.300 nan 0.000 0.486 344 Y N -1.043 119.146 120.300 -0.186 0.000 2.478 344 Y HA 0.354 4.951 4.550 0.078 0.000 0.261 344 Y C 2.202 178.018 175.900 -0.141 0.000 1.127 344 Y CA 0.319 58.204 58.100 -0.358 0.000 1.288 344 Y CB -0.842 37.317 38.460 -0.501 0.000 1.084 344 Y HN 0.063 nan 8.280 nan 0.000 0.530 345 A N 0.875 123.726 122.820 0.051 0.000 1.917 345 A HA -0.263 4.105 4.320 0.079 0.000 0.219 345 A C 1.594 179.205 177.584 0.044 0.000 1.182 345 A CA 2.318 54.391 52.037 0.060 0.000 0.633 345 A CB -0.716 18.312 19.000 0.047 0.000 0.819 345 A HN 0.514 nan 8.150 nan 0.000 0.448 346 D N -2.107 118.289 120.400 -0.007 0.000 2.328 346 D HA 0.089 4.776 4.640 0.079 0.000 0.226 346 D C -0.038 176.271 176.300 0.015 0.000 1.066 346 D CA 0.597 54.594 54.000 -0.005 0.000 0.861 346 D CB -0.225 40.551 40.800 -0.039 0.000 0.912 346 D HN 0.423 nan 8.370 nan 0.000 0.521 347 D N -0.342 120.095 120.400 0.063 0.000 2.946 347 D HA -0.162 4.526 4.640 0.079 0.000 0.202 347 D C 1.144 177.502 176.300 0.096 0.000 1.068 347 D CA 0.795 54.927 54.000 0.220 0.000 1.011 347 D CB -0.666 40.255 40.800 0.202 0.000 1.105 347 D HN 0.299 nan 8.370 nan 0.000 0.425 348 K N 0.243 120.555 120.400 -0.146 0.000 2.217 348 K HA 0.054 4.421 4.320 0.079 0.000 0.202 348 K C 2.220 178.479 176.600 -0.567 0.000 1.051 348 K CA 1.158 57.290 56.287 -0.259 0.000 0.952 348 K CB -0.447 31.896 32.500 -0.263 0.000 0.736 348 K HN 0.370 nan 8.250 nan 0.000 0.453 349 G N 0.158 108.304 108.800 -1.090 0.000 2.462 349 G HA2 -0.223 3.784 3.960 0.079 0.000 0.220 349 G HA3 -0.223 3.784 3.960 0.079 0.000 0.220 349 G C 1.087 175.398 174.900 -0.982 0.000 1.121 349 G CA 0.260 44.162 45.100 -1.997 0.000 0.758 349 G HN 0.345 nan 8.290 nan 0.000 0.559 350 W N -0.357 120.828 121.300 -0.191 0.000 2.611 350 W HA 0.198 4.905 4.660 0.078 0.000 0.251 350 W C 2.050 178.641 176.519 0.120 0.000 1.265 350 W CA -0.088 57.370 57.345 0.187 0.000 1.295 350 W CB 0.098 29.703 29.460 0.242 0.000 1.129 350 W HN 0.034 nan 8.180 nan 0.000 0.630 351 V N -0.464 119.520 119.914 0.117 0.000 3.013 351 V HA -0.054 4.114 4.120 0.079 0.000 0.238 351 V C 1.686 177.805 176.094 0.042 0.000 1.161 351 V CA 0.947 63.300 62.300 0.088 0.000 1.170 351 V CB -0.285 31.557 31.823 0.032 0.000 0.917 351 V HN 0.042 nan 8.190 nan 0.000 0.478 352 N N 1.106 119.764 118.700 -0.070 0.000 2.463 352 N HA -0.020 4.767 4.740 0.079 0.000 0.181 352 N C 0.742 176.382 175.510 0.217 0.000 1.078 352 N CA 0.095 53.165 53.050 0.034 0.000 0.902 352 N CB -0.009 38.470 38.487 -0.013 0.000 0.970 352 N HN 0.758 nan 8.380 nan 0.000 0.451 353 E N 1.047 121.387 120.200 0.233 0.000 2.481 353 E HA 0.038 4.436 4.350 0.079 0.000 0.263 353 E C -0.329 176.389 176.600 0.196 0.000 0.992 353 E CA 0.359 56.949 56.400 0.317 0.000 0.938 353 E CB 0.714 30.613 29.700 0.332 0.000 0.933 353 E HN 0.128 nan 8.360 nan 0.000 0.453 354 I N 4.195 124.839 120.570 0.124 0.000 2.371 354 I HA 0.170 4.387 4.170 0.079 0.000 0.282 354 I C -0.168 176.009 176.117 0.101 0.000 1.031 354 I CA -0.590 60.764 61.300 0.091 0.000 1.180 354 I CB 0.461 38.479 38.000 0.030 0.000 1.336 354 I HN 0.411 nan 8.210 nan 0.000 0.467 355 L N 5.942 127.262 121.223 0.162 0.000 2.421 355 L HA 0.502 4.889 4.340 0.079 0.000 0.263 355 L C -0.187 176.859 176.870 0.294 0.000 1.122 355 L CA -0.578 54.398 54.840 0.226 0.000 0.804 355 L CB 0.705 42.888 42.059 0.207 0.000 1.150 355 L HN 0.417 nan 8.230 nan 0.000 0.457 356 F N -1.338 118.620 119.950 0.013 0.000 2.654 356 F HA 0.522 5.097 4.527 0.079 0.000 0.334 356 F C 0.961 176.761 175.800 0.001 0.000 1.078 356 F CA -1.633 56.369 58.000 0.003 0.000 0.986 356 F CB 0.395 39.386 39.000 -0.015 0.000 1.362 356 F HN 0.372 nan 8.300 nan 0.000 0.498 357 E N 0.599 120.693 120.200 -0.176 0.000 2.108 357 E HA -0.211 4.186 4.350 0.079 0.000 0.203 357 E C 2.080 178.423 176.600 -0.428 0.000 1.022 357 E CA 3.055 59.293 56.400 -0.270 0.000 0.823 357 E CB -0.523 29.071 29.700 -0.177 0.000 0.744 357 E HN 0.678 nan 8.360 nan 0.000 0.456 358 S N 0.428 115.627 115.700 -0.835 0.000 2.507 358 S HA -0.120 4.397 4.470 0.079 0.000 0.235 358 S C 1.035 175.394 174.600 -0.402 0.000 0.988 358 S CA 0.976 58.819 58.200 -0.596 0.000 0.944 358 S CB -0.042 62.763 63.200 -0.658 0.000 0.762 358 S HN 0.115 nan 8.310 nan 0.000 0.526 359 D N 1.280 121.474 120.400 -0.342 0.000 2.363 359 D HA 0.065 4.752 4.640 0.079 0.000 0.226 359 D C 1.594 177.831 176.300 -0.106 0.000 1.020 359 D CA 0.378 54.297 54.000 -0.136 0.000 0.892 359 D CB -0.133 40.675 40.800 0.013 0.000 0.900 359 D HN 0.484 nan 8.370 nan 0.000 0.531 360 E N 1.429 121.555 120.200 -0.124 0.000 2.118 360 E HA -0.163 4.234 4.350 0.079 0.000 0.195 360 E C 1.968 178.540 176.600 -0.047 0.000 0.992 360 E CA 1.281 57.641 56.400 -0.067 0.000 0.804 360 E CB -0.134 29.526 29.700 -0.067 0.000 0.741 360 E HN 0.203 nan 8.360 nan 0.000 0.458 361 A N 0.277 123.040 122.820 -0.095 0.000 1.902 361 A HA -0.140 4.228 4.320 0.079 0.000 0.217 361 A C 2.303 179.989 177.584 0.171 0.000 1.181 361 A CA 1.425 53.444 52.037 -0.029 0.000 0.623 361 A CB -0.637 18.141 19.000 -0.371 0.000 0.818 361 A HN 0.335 nan 8.150 nan 0.000 0.443 362 I N -0.421 120.172 120.570 0.038 0.000 2.226 362 I HA -0.215 4.002 4.170 0.079 0.000 0.245 362 I C 2.316 178.442 176.117 0.016 0.000 1.100 362 I CA 1.076 62.460 61.300 0.142 0.000 1.374 362 I CB -0.338 37.676 38.000 0.023 0.000 1.057 362 I HN 0.148 nan 8.210 nan 0.000 0.413 363 V N 1.111 120.962 119.914 -0.106 0.000 2.343 363 V HA -0.303 3.864 4.120 0.079 0.000 0.247 363 V C 2.726 178.717 176.094 -0.172 0.000 1.051 363 V CA 2.008 64.143 62.300 -0.276 0.000 1.036 363 V CB -0.946 30.805 31.823 -0.121 0.000 0.654 363 V HN 0.503 nan 8.190 nan 0.000 0.451 364 A N -0.048 122.762 122.820 -0.016 0.000 1.933 364 A HA -0.266 4.101 4.320 0.079 0.000 0.218 364 A C 2.161 179.740 177.584 -0.008 0.000 1.175 364 A CA 1.830 53.879 52.037 0.020 0.000 0.628 364 A CB -0.787 18.259 19.000 0.077 0.000 0.814 364 A HN 0.824 nan 8.150 nan 0.000 0.444 365 W N 1.005 122.209 121.300 -0.160 0.000 2.381 365 W HA -0.181 4.526 4.660 0.078 0.000 0.301 365 W C 2.015 178.300 176.519 -0.389 0.000 1.205 365 W CA 1.527 58.709 57.345 -0.272 0.000 1.285 365 W CB -0.379 28.908 29.460 -0.289 0.000 1.133 365 W HN 0.306 nan 8.180 nan 0.000 0.521 366 R N 0.620 120.601 120.500 -0.864 0.000 2.091 366 R HA -0.175 4.213 4.340 0.079 0.000 0.238 366 R C 2.389 178.297 176.300 -0.654 0.000 1.136 366 R CA 2.114 57.443 56.100 -1.285 0.000 0.959 366 R CB -0.398 29.099 30.300 -1.338 0.000 0.856 366 R HN 0.202 nan 8.270 nan 0.000 0.437 367 K N 0.615 120.830 120.400 -0.308 0.000 2.025 367 K HA -0.119 4.249 4.320 0.079 0.000 0.207 367 K C 2.191 178.691 176.600 -0.167 0.000 1.049 367 K CA 1.050 57.284 56.287 -0.088 0.000 0.933 367 K CB -0.261 32.253 32.500 0.023 0.000 0.714 367 K HN 0.088 nan 8.250 nan 0.000 0.438 368 L N 0.946 122.052 121.223 -0.194 0.000 2.042 368 L HA -0.202 4.185 4.340 0.079 0.000 0.210 368 L C 2.314 179.052 176.870 -0.220 0.000 1.076 368 L CA 1.724 56.501 54.840 -0.105 0.000 0.749 368 L CB -0.336 41.693 42.059 -0.051 0.000 0.893 368 L HN 0.140 nan 8.230 nan 0.000 0.432 369 A N -1.114 121.377 122.820 -0.548 0.000 1.902 369 A HA -0.182 4.186 4.320 0.079 0.000 0.217 369 A C 2.373 179.748 177.584 -0.349 0.000 1.181 369 A CA 1.949 53.636 52.037 -0.583 0.000 0.623 369 A CB -0.897 17.515 19.000 -0.979 0.000 0.818 369 A HN 0.538 nan 8.150 nan 0.000 0.443 370 S N -0.622 114.952 115.700 -0.211 0.000 2.382 370 S HA -0.142 4.376 4.470 0.079 0.000 0.228 370 S C 1.950 176.465 174.600 -0.142 0.000 1.027 370 S CA 1.643 59.806 58.200 -0.062 0.000 0.991 370 S CB -0.160 63.058 63.200 0.031 0.000 0.823 370 S HN 0.732 nan 8.310 nan 0.000 0.469 371 E N 0.628 120.697 120.200 -0.218 0.000 2.250 371 E HA -0.033 4.364 4.350 0.079 0.000 0.192 371 E C 1.164 177.471 176.600 -0.488 0.000 0.986 371 E CA 0.948 57.142 56.400 -0.343 0.000 0.849 371 E CB -0.007 29.439 29.700 -0.423 0.000 0.797 371 E HN 0.516 nan 8.360 nan 0.000 0.482 372 H N -0.222 118.769 119.070 -0.132 0.000 2.672 372 H HA 0.206 4.809 4.556 0.079 0.000 0.277 372 H C -0.237 175.020 175.328 -0.118 0.000 1.074 372 H CA 0.224 56.216 56.048 -0.092 0.000 1.173 372 H CB -0.399 29.336 29.762 -0.044 0.000 1.558 372 H HN 0.236 nan 8.280 nan 0.000 0.539 373 N N 0.803 119.365 118.700 -0.230 0.000 2.415 373 N HA -0.071 4.716 4.740 0.079 0.000 0.248 373 N C 0.702 176.174 175.510 -0.064 0.000 1.271 373 N CA 0.020 52.850 53.050 -0.366 0.000 0.913 373 N CB 0.872 38.520 38.487 -1.398 0.000 1.129 373 N HN -0.153 nan 8.380 nan 0.000 0.444 374 Q N -0.174 119.681 119.800 0.092 0.000 2.246 374 Q HA 0.287 4.675 4.340 0.079 0.000 0.202 374 Q C -0.100 175.890 176.000 -0.017 0.000 0.883 374 Q CA 0.150 55.912 55.803 -0.068 0.000 0.952 374 Q CB 0.313 28.855 28.738 -0.327 0.000 1.078 374 Q HN 0.846 nan 8.270 nan 0.000 0.493 375 G N 0.560 109.396 108.800 0.059 0.000 2.301 375 G HA2 0.107 4.115 3.960 0.079 0.000 0.290 375 G HA3 0.107 4.115 3.960 0.079 0.000 0.290 375 G C -1.357 173.661 174.900 0.197 0.000 1.669 375 G CA -0.952 44.203 45.100 0.091 0.000 0.945 375 G HN 0.003 nan 8.290 nan 0.000 0.710 376 I N 1.662 122.329 120.570 0.162 0.000 2.304 376 I HA 0.296 4.513 4.170 0.079 0.000 0.291 376 I C 0.680 176.804 176.117 0.012 0.000 1.018 376 I CA -0.746 60.657 61.300 0.171 0.000 1.260 376 I CB 1.071 39.169 38.000 0.162 0.000 1.390 376 I HN 0.673 nan 8.210 nan 0.000 0.475 377 Q N 5.736 125.491 119.800 -0.075 0.000 2.289 377 Q HA 0.237 4.624 4.340 0.079 0.000 0.273 377 Q C -0.041 175.941 176.000 -0.029 0.000 1.029 377 Q CA 0.148 55.810 55.803 -0.235 0.000 0.896 377 Q CB 0.702 29.309 28.738 -0.219 0.000 1.182 377 Q HN 0.822 nan 8.270 nan 0.000 0.385 378 T N 0.662 115.323 114.554 0.177 0.000 2.940 378 T HA 0.270 4.667 4.350 0.079 0.000 0.288 378 T C 0.639 175.451 174.700 0.187 0.000 1.045 378 T CA -0.846 61.386 62.100 0.221 0.000 1.018 378 T CB 1.333 70.356 68.868 0.259 0.000 1.151 378 T HN 0.547 nan 8.240 nan 0.000 0.529 379 Q N 0.145 120.007 119.800 0.103 0.000 2.226 379 Q HA -0.035 4.352 4.340 0.079 0.000 0.204 379 Q C 2.380 178.419 176.000 0.066 0.000 0.975 379 Q CA 1.712 57.558 55.803 0.071 0.000 0.866 379 Q CB -0.850 27.916 28.738 0.045 0.000 0.915 379 Q HN 0.903 nan 8.270 nan 0.000 0.440 380 A N -0.578 122.274 122.820 0.053 0.000 2.015 380 A HA -0.176 4.192 4.320 0.079 0.000 0.219 380 A C 1.578 179.139 177.584 -0.038 0.000 1.163 380 A CA 1.349 53.379 52.037 -0.013 0.000 0.646 380 A CB -0.584 18.378 19.000 -0.063 0.000 0.806 380 A HN 0.396 nan 8.150 nan 0.000 0.448 381 H N -1.080 118.001 119.070 0.019 0.000 2.423 381 H HA -0.035 4.568 4.556 0.079 0.000 0.297 381 H C 1.997 177.340 175.328 0.025 0.000 1.075 381 H CA 1.638 57.701 56.048 0.024 0.000 1.342 381 H CB 0.056 29.831 29.762 0.021 0.000 1.395 381 H HN 0.288 nan 8.280 nan 0.000 0.530 382 V N -0.054 119.940 119.914 0.133 0.000 2.346 382 V HA -0.192 3.975 4.120 0.079 0.000 0.244 382 V C 2.357 178.481 176.094 0.049 0.000 1.037 382 V CA 1.802 64.149 62.300 0.079 0.000 1.029 382 V CB -0.418 31.437 31.823 0.054 0.000 0.663 382 V HN 0.573 nan 8.190 nan 0.000 0.454 383 S N -0.335 115.385 115.700 0.033 0.000 2.425 383 S HA 0.366 4.884 4.470 0.079 0.000 0.225 383 S C 1.078 175.680 174.600 0.004 0.000 1.024 383 S CA 0.624 58.834 58.200 0.016 0.000 0.951 383 S CB 0.488 63.694 63.200 0.010 0.000 0.796 383 S HN 1.232 nan 8.310 nan 0.000 0.498 384 G N 0.892 109.689 108.800 -0.006 0.000 2.404 384 G HA2 0.207 4.214 3.960 0.079 0.000 0.230 384 G HA3 0.207 4.214 3.960 0.079 0.000 0.230 384 G C -0.885 173.982 174.900 -0.055 0.000 1.516 384 G CA -1.061 44.025 45.100 -0.023 0.000 1.026 384 G HN 0.343 nan 8.290 nan 0.000 0.660 385 L N 1.363 122.531 121.223 -0.092 0.000 2.543 385 L HA 0.186 4.573 4.340 0.079 0.000 0.285 385 L C 0.863 177.689 176.870 -0.075 0.000 1.236 385 L CA 0.618 55.380 54.840 -0.130 0.000 0.871 385 L CB 0.331 42.292 42.059 -0.164 0.000 1.121 385 L HN 0.609 nan 8.230 nan 0.000 0.501 386 E N 2.582 122.745 120.200 -0.062 0.000 2.244 386 E HA 0.572 4.969 4.350 0.079 0.000 0.266 386 E C -0.939 175.665 176.600 0.007 0.000 0.914 386 E CA -0.828 55.538 56.400 -0.057 0.000 0.794 386 E CB 2.541 32.201 29.700 -0.067 0.000 1.210 386 E HN 0.450 nan 8.360 nan 0.000 0.414 387 H N 1.238 120.190 119.070 -0.196 0.000 3.136 387 H HA 0.099 4.702 4.556 0.078 0.000 0.313 387 H C -1.690 173.495 175.328 -0.238 0.000 1.103 387 H CA -0.444 55.515 56.048 -0.148 0.000 1.437 387 H CB 0.828 30.549 29.762 -0.069 0.000 2.063 387 H HN 0.614 nan 8.280 nan 0.000 0.495 388 H N 3.975 122.806 119.070 -0.398 0.000 2.458 388 H HA 0.145 4.748 4.556 0.078 0.000 0.330 388 H C 0.494 175.658 175.328 -0.273 0.000 1.111 388 H CA -0.291 55.606 56.048 -0.252 0.000 1.245 388 H CB 1.177 30.771 29.762 -0.280 0.000 1.456 388 H HN 0.738 nan 8.280 nan 0.000 0.488 389 H N 0.000 119.162 119.070 0.153 0.000 2.539 389 H HA 0.000 4.603 4.556 0.078 0.000 0.296 389 H CA 0.000 56.154 56.048 0.176 0.000 1.023 389 H CB 0.000 29.840 29.762 0.130 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496