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 1ldn_1_H DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWHGDYD DCRDADLVVI CAGANQKPGE TRLDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIRKL DATA SEQUENCE VESKGEEAQK DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFT 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.336 176.300 0.060 0.000 1.140 15 M CA 0.000 55.323 55.300 0.038 0.000 0.988 15 M CB 0.000 32.619 32.600 0.032 0.000 1.302 16 K N 0.628 121.064 120.400 0.060 0.000 2.372 16 K HA 0.301 4.621 4.320 -0.000 0.000 0.200 16 K C -0.034 176.616 176.600 0.083 0.000 1.022 16 K CA 0.186 56.530 56.287 0.095 0.000 1.125 16 K CB 0.356 32.903 32.500 0.079 0.000 0.855 16 K HN 0.577 nan 8.250 nan 0.000 0.524 17 N N 1.626 120.354 118.700 0.047 0.000 2.672 17 N HA 0.050 4.790 4.740 -0.000 0.000 0.295 17 N C -1.181 174.332 175.510 0.005 0.000 1.924 17 N CA 0.014 53.064 53.050 0.000 0.000 0.851 17 N CB 0.265 38.739 38.487 -0.020 0.000 1.281 17 N HN 0.009 nan 8.380 nan 0.000 0.494 18 N N -0.482 118.241 118.700 0.038 0.000 2.861 18 N HA -0.126 4.614 4.740 -0.000 0.000 0.247 18 N C 0.403 175.936 175.510 0.038 0.000 1.117 18 N CA 1.067 54.143 53.050 0.042 0.000 0.703 18 N CB -1.315 37.177 38.487 0.007 0.000 1.052 18 N HN 0.558 nan 8.380 nan 0.000 0.555 19 G N -2.721 106.106 108.800 0.045 0.000 3.873 19 G HA2 0.523 4.483 3.960 -0.000 0.000 0.232 19 G HA3 0.523 4.483 3.960 -0.000 0.000 0.232 19 G C 0.581 175.505 174.900 0.040 0.000 1.097 19 G CA 0.300 45.421 45.100 0.036 0.000 0.889 19 G HN 0.563 nan 8.290 nan 0.000 0.532 20 G N 0.347 109.178 108.800 0.052 0.000 3.356 20 G HA2 0.593 4.553 3.960 -0.000 0.000 0.178 20 G HA3 0.593 4.553 3.960 -0.000 0.000 0.178 20 G C -0.320 174.607 174.900 0.045 0.000 1.175 20 G CA 0.254 45.382 45.100 0.048 0.000 0.840 20 G HN 0.780 nan 8.290 nan 0.000 0.658 21 A N 0.133 122.976 122.820 0.038 0.000 2.252 21 A HA 0.699 5.019 4.320 -0.000 0.000 0.309 21 A C 0.088 177.678 177.584 0.011 0.000 1.285 21 A CA -0.426 51.623 52.037 0.021 0.000 0.900 21 A CB 0.337 19.341 19.000 0.007 0.000 1.157 21 A HN 0.509 nan 8.150 nan 0.000 0.536 22 R N 2.865 123.371 120.500 0.010 0.000 2.437 22 R HA 0.623 4.963 4.340 -0.000 0.000 0.310 22 R C -1.782 174.486 176.300 -0.054 0.000 0.955 22 R CA -0.304 55.785 56.100 -0.019 0.000 0.851 22 R CB 1.450 31.762 30.300 0.020 0.000 1.161 22 R HN 0.442 nan 8.270 nan 0.000 0.446 23 V N 5.021 124.873 119.914 -0.104 0.000 2.495 23 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 23 V C -0.514 175.484 176.094 -0.161 0.000 1.031 23 V CA -0.806 61.440 62.300 -0.090 0.000 0.871 23 V CB 1.930 33.733 31.823 -0.032 0.000 0.988 23 V HN 0.509 nan 8.190 nan 0.000 0.432 24 V N 5.325 125.131 119.914 -0.180 0.000 2.409 24 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 24 V C -0.249 175.733 176.094 -0.187 0.000 1.020 24 V CA -0.590 61.563 62.300 -0.244 0.000 0.848 24 V CB 1.878 33.515 31.823 -0.310 0.000 0.990 24 V HN 0.616 nan 8.190 nan 0.000 0.430 25 V N 6.671 126.498 119.914 -0.144 0.000 2.328 25 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 25 V C -0.025 175.998 176.094 -0.117 0.000 1.021 25 V CA -0.313 61.944 62.300 -0.071 0.000 0.838 25 V CB 1.252 33.111 31.823 0.060 0.000 0.999 25 V HN 0.707 nan 8.190 nan 0.000 0.447 26 I N 4.379 124.870 120.570 -0.133 0.000 2.287 26 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 26 I C 0.856 176.931 176.117 -0.070 0.000 1.069 26 I CA -0.124 61.094 61.300 -0.135 0.000 1.237 26 I CB 0.891 38.791 38.000 -0.166 0.000 1.418 26 I HN 0.821 nan 8.210 nan 0.000 0.481 27 G N 4.435 113.209 108.800 -0.043 0.000 2.459 27 G HA2 0.099 4.059 3.960 -0.000 0.000 0.273 27 G HA3 0.099 4.059 3.960 -0.000 0.000 0.273 27 G C 0.011 174.904 174.900 -0.011 0.000 1.070 27 G CA -0.413 44.678 45.100 -0.015 0.000 1.287 27 G HN 0.854 nan 8.290 nan 0.000 0.642 28 A N 0.756 123.562 122.820 -0.023 0.000 2.810 28 A HA 0.650 4.970 4.320 -0.000 0.000 0.247 28 A C 1.492 179.013 177.584 -0.105 0.000 1.576 28 A CA 1.285 53.304 52.037 -0.030 0.000 1.294 28 A CB -0.400 18.580 19.000 -0.034 0.000 0.976 28 A HN 1.764 nan 8.150 nan 0.000 0.631 29 G N -1.174 107.563 108.800 -0.104 0.000 2.606 29 G HA2 0.448 4.408 3.960 -0.000 0.000 0.262 29 G HA3 0.448 4.408 3.960 -0.000 0.000 0.262 29 G C 0.532 175.258 174.900 -0.289 0.000 1.394 29 G CA -0.550 44.414 45.100 -0.227 0.000 1.044 29 G HN 0.167 nan 8.290 nan 0.000 0.553 30 F N -0.709 119.129 119.950 -0.186 0.000 2.043 30 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 30 F C 3.009 178.732 175.800 -0.128 0.000 1.121 30 F CA 1.397 59.182 58.000 -0.357 0.000 1.199 30 F CB -0.842 37.708 39.000 -0.751 0.000 0.968 30 F HN 0.042 nan 8.300 nan 0.000 0.478 31 V N -0.018 120.000 119.914 0.174 0.000 2.287 31 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 31 V C 2.644 178.826 176.094 0.146 0.000 1.053 31 V CA 2.140 64.542 62.300 0.169 0.000 1.027 31 V CB -1.531 30.372 31.823 0.134 0.000 0.646 31 V HN 0.515 nan 8.190 nan 0.000 0.447 32 G N -0.981 107.879 108.800 0.100 0.000 2.422 32 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 32 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 32 G C 1.598 176.633 174.900 0.225 0.000 1.146 32 G CA 1.031 46.212 45.100 0.136 0.000 0.769 32 G HN 0.632 nan 8.290 nan 0.000 0.547 33 A N 0.101 123.044 122.820 0.205 0.000 2.044 33 A HA 0.331 4.651 4.320 -0.000 0.000 0.213 33 A C 2.547 180.333 177.584 0.337 0.000 1.169 33 A CA 1.456 53.692 52.037 0.333 0.000 0.724 33 A CB -0.114 19.077 19.000 0.318 0.000 0.840 33 A HN 0.221 nan 8.150 nan 0.000 0.463 34 S N -0.954 114.929 115.700 0.306 0.000 2.399 34 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 34 S C 1.759 176.574 174.600 0.360 0.000 1.022 34 S CA 1.465 59.900 58.200 0.390 0.000 0.983 34 S CB -0.504 62.922 63.200 0.377 0.000 0.803 34 S HN 0.713 nan 8.310 nan 0.000 0.480 35 Y N 2.586 122.982 120.300 0.161 0.000 2.133 35 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 35 Y C 2.166 178.078 175.900 0.019 0.000 1.134 35 Y CA 1.058 59.208 58.100 0.083 0.000 1.133 35 Y CB -0.757 37.730 38.460 0.045 0.000 0.987 35 Y HN 0.034 nan 8.280 nan 0.000 0.502 36 V N 0.008 119.826 119.914 -0.160 0.000 2.343 36 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 36 V C 2.243 178.098 176.094 -0.399 0.000 1.051 36 V CA 1.972 64.007 62.300 -0.442 0.000 1.036 36 V CB -1.125 30.424 31.823 -0.456 0.000 0.654 36 V HN 0.434 nan 8.190 nan 0.000 0.451 37 F N 1.476 121.228 119.950 -0.331 0.000 2.095 37 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 37 F C 2.306 178.029 175.800 -0.128 0.000 1.104 37 F CA 1.272 59.174 58.000 -0.164 0.000 1.232 37 F CB -0.893 38.177 39.000 0.115 0.000 0.987 37 F HN 0.095 nan 8.300 nan 0.000 0.475 38 A N 0.471 123.247 122.820 -0.073 0.000 1.858 38 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 38 A C 2.377 179.835 177.584 -0.210 0.000 1.190 38 A CA 1.817 53.770 52.037 -0.141 0.000 0.617 38 A CB -1.259 17.725 19.000 -0.028 0.000 0.827 38 A HN 0.432 nan 8.150 nan 0.000 0.443 39 L N -1.245 119.796 121.223 -0.304 0.000 2.021 39 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 39 L C 2.879 179.614 176.870 -0.225 0.000 1.074 39 L CA 2.092 56.748 54.840 -0.307 0.000 0.760 39 L CB -0.593 41.196 42.059 -0.451 0.000 0.889 39 L HN 0.543 nan 8.230 nan 0.000 0.433 40 M N -0.062 119.387 119.600 -0.253 0.000 2.084 40 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 40 M C 2.155 178.355 176.300 -0.168 0.000 1.072 40 M CA 1.999 57.182 55.300 -0.196 0.000 1.107 40 M CB -0.289 32.186 32.600 -0.209 0.000 1.299 40 M HN 0.334 nan 8.290 nan 0.000 0.413 41 N N -0.023 118.529 118.700 -0.247 0.000 2.244 41 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 41 N C 1.521 176.948 175.510 -0.138 0.000 1.016 41 N CA 1.252 54.169 53.050 -0.221 0.000 0.866 41 N CB -0.321 37.948 38.487 -0.363 0.000 0.980 41 N HN 0.596 nan 8.380 nan 0.000 0.430 42 Q N -0.014 119.708 119.800 -0.131 0.000 2.435 42 Q HA 0.082 4.422 4.340 -0.000 0.000 0.207 42 Q C 0.421 176.391 176.000 -0.051 0.000 0.956 42 Q CA 0.164 55.922 55.803 -0.076 0.000 0.917 42 Q CB 0.250 28.951 28.738 -0.062 0.000 0.997 42 Q HN 0.373 nan 8.270 nan 0.000 0.497 43 G N 1.522 110.282 108.800 -0.066 0.000 2.338 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 43 G C 0.388 175.280 174.900 -0.013 0.000 1.040 43 G CA 0.272 45.348 45.100 -0.041 0.000 1.004 43 G HN 0.386 nan 8.290 nan 0.000 0.509 44 I N -0.229 120.317 120.570 -0.041 0.000 2.585 44 I HA 0.326 4.496 4.170 -0.000 0.000 0.254 44 I C 1.803 177.900 176.117 -0.034 0.000 1.129 44 I CA 1.342 62.630 61.300 -0.021 0.000 1.455 44 I CB 0.022 37.979 38.000 -0.071 0.000 1.111 44 I HN 0.539 nan 8.210 nan 0.000 0.433 45 A N -0.313 122.467 122.820 -0.066 0.000 2.387 45 A HA 0.371 4.691 4.320 -0.000 0.000 0.298 45 A C -0.024 177.547 177.584 -0.023 0.000 1.165 45 A CA -0.529 51.479 52.037 -0.048 0.000 0.814 45 A CB 0.852 19.802 19.000 -0.083 0.000 1.357 45 A HN 0.048 nan 8.150 nan 0.000 0.443 46 D N -0.083 120.319 120.400 0.002 0.000 2.301 46 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 46 D C -0.448 175.887 176.300 0.058 0.000 0.979 46 D CA 1.166 55.185 54.000 0.032 0.000 0.874 46 D CB 0.499 41.330 40.800 0.051 0.000 0.968 46 D HN 0.675 nan 8.370 nan 0.000 0.510 47 E N 0.362 120.576 120.200 0.023 0.000 2.343 47 E HA 0.414 4.764 4.350 -0.000 0.000 0.286 47 E C -0.810 175.677 176.600 -0.189 0.000 0.915 47 E CA -0.253 56.159 56.400 0.019 0.000 0.784 47 E CB 2.558 32.389 29.700 0.219 0.000 1.251 47 E HN -0.074 nan 8.360 nan 0.000 0.407 48 I N 2.673 123.042 120.570 -0.335 0.000 2.439 48 I HA 0.344 4.514 4.170 -0.000 0.000 0.283 48 I C -0.647 175.083 176.117 -0.645 0.000 1.023 48 I CA -1.160 59.907 61.300 -0.389 0.000 1.100 48 I CB 1.533 39.367 38.000 -0.277 0.000 1.238 48 I HN 0.218 nan 8.210 nan 0.000 0.445 49 V N 6.793 126.266 119.914 -0.735 0.000 2.435 49 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 49 V C 0.084 175.914 176.094 -0.440 0.000 1.030 49 V CA -0.646 61.126 62.300 -0.879 0.000 0.881 49 V CB 1.692 32.995 31.823 -0.868 0.000 0.983 49 V HN 0.476 nan 8.190 nan 0.000 0.445 50 L N 5.855 126.897 121.223 -0.302 0.000 2.264 50 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 50 L C -0.549 176.235 176.870 -0.143 0.000 1.044 50 L CA -0.201 54.562 54.840 -0.127 0.000 0.807 50 L CB 1.071 43.144 42.059 0.024 0.000 1.192 50 L HN 0.477 nan 8.230 nan 0.000 0.425 51 I N 3.088 123.555 120.570 -0.172 0.000 2.382 51 I HA 0.375 4.544 4.170 -0.000 0.000 0.286 51 I C -0.705 175.359 176.117 -0.088 0.000 1.002 51 I CA -0.110 61.062 61.300 -0.212 0.000 1.135 51 I CB 1.740 39.482 38.000 -0.429 0.000 1.288 51 I HN 0.627 nan 8.210 nan 0.000 0.448 52 D N 4.074 124.479 120.400 0.007 0.000 2.857 52 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 52 D C 0.560 176.890 176.300 0.050 0.000 1.192 52 D CA -0.383 53.630 54.000 0.022 0.000 0.857 52 D CB 2.714 43.520 40.800 0.011 0.000 1.645 52 D HN 0.550 nan 8.370 nan 0.000 0.482 53 A N 3.519 126.361 122.820 0.037 0.000 1.948 53 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 53 A C 1.100 178.705 177.584 0.034 0.000 1.177 53 A CA 1.164 53.229 52.037 0.046 0.000 0.636 53 A CB -0.390 18.632 19.000 0.038 0.000 0.815 53 A HN 0.661 nan 8.150 nan 0.000 0.449 54 N N -0.030 118.676 118.700 0.010 0.000 2.918 54 N HA 0.084 4.824 4.740 -0.000 0.000 0.247 54 N C 0.515 176.000 175.510 -0.041 0.000 1.117 54 N CA -0.228 52.811 53.050 -0.019 0.000 1.005 54 N CB 0.250 38.711 38.487 -0.043 0.000 1.297 54 N HN 0.296 nan 8.380 nan 0.000 0.513 55 E N 0.885 121.071 120.200 -0.024 0.000 2.119 55 E HA -0.299 4.051 4.350 -0.000 0.000 0.221 55 E C 1.349 177.770 176.600 -0.299 0.000 1.062 55 E CA 1.721 58.055 56.400 -0.111 0.000 0.894 55 E CB -0.350 29.304 29.700 -0.077 0.000 0.785 55 E HN 0.570 nan 8.360 nan 0.000 0.472 56 S N 0.564 116.148 115.700 -0.193 0.000 2.369 56 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 56 S C 1.836 176.323 174.600 -0.188 0.000 1.043 56 S CA 2.041 60.135 58.200 -0.177 0.000 1.074 56 S CB -0.307 62.824 63.200 -0.115 0.000 0.962 56 S HN 0.150 nan 8.310 nan 0.000 0.433 57 K N 2.213 122.519 120.400 -0.158 0.000 1.978 57 K HA 0.021 4.341 4.320 -0.000 0.000 0.214 57 K C 2.041 178.532 176.600 -0.182 0.000 1.049 57 K CA 1.967 58.155 56.287 -0.165 0.000 0.939 57 K CB -1.238 31.171 32.500 -0.152 0.000 0.721 57 K HN 0.200 nan 8.250 nan 0.000 0.441 58 A N 0.315 123.046 122.820 -0.149 0.000 2.009 58 A HA -0.193 4.127 4.320 -0.000 0.000 0.222 58 A C 2.340 179.815 177.584 -0.182 0.000 1.175 58 A CA 2.179 54.160 52.037 -0.093 0.000 0.651 58 A CB -0.788 18.277 19.000 0.109 0.000 0.815 58 A HN 0.433 nan 8.150 nan 0.000 0.459 59 I N -1.068 119.313 120.570 -0.316 0.000 2.339 59 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 59 I C 2.707 178.694 176.117 -0.218 0.000 1.096 59 I CA 0.959 62.091 61.300 -0.280 0.000 1.408 59 I CB -0.570 37.230 38.000 -0.333 0.000 1.092 59 I HN 0.329 nan 8.210 nan 0.000 0.423 60 G N 0.514 109.182 108.800 -0.220 0.000 2.446 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 60 G C 1.291 175.998 174.900 -0.322 0.000 1.168 60 G CA 1.158 46.122 45.100 -0.226 0.000 0.771 60 G HN 0.254 nan 8.290 nan 0.000 0.551 61 D N 0.980 121.146 120.400 -0.389 0.000 2.104 61 D HA -0.074 4.566 4.640 -0.000 0.000 0.194 61 D C 2.821 178.660 176.300 -0.769 0.000 0.994 61 D CA 1.433 55.024 54.000 -0.681 0.000 0.830 61 D CB -0.553 39.905 40.800 -0.570 0.000 0.959 61 D HN 0.309 nan 8.370 nan 0.000 0.452 62 A N 0.198 122.836 122.820 -0.304 0.000 2.015 62 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 62 A C 2.229 179.742 177.584 -0.118 0.000 1.163 62 A CA 1.166 53.177 52.037 -0.044 0.000 0.646 62 A CB -0.414 18.633 19.000 0.079 0.000 0.806 62 A HN 0.174 nan 8.150 nan 0.000 0.448 63 M N -1.257 118.187 119.600 -0.260 0.000 2.134 63 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 63 M C 1.943 177.841 176.300 -0.670 0.000 1.076 63 M CA 1.667 56.717 55.300 -0.417 0.000 1.143 63 M CB -0.536 31.816 32.600 -0.414 0.000 1.346 63 M HN 0.310 nan 8.290 nan 0.000 0.421 64 D N 0.432 120.531 120.400 -0.502 0.000 2.123 64 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 64 D C 1.605 177.797 176.300 -0.180 0.000 0.992 64 D CA 1.616 55.402 54.000 -0.357 0.000 0.833 64 D CB 0.025 40.594 40.800 -0.385 0.000 0.954 64 D HN 0.138 nan 8.370 nan 0.000 0.455 65 F N 1.020 120.925 119.950 -0.076 0.000 2.009 65 F HA -0.075 4.452 4.527 -0.000 0.000 0.293 65 F C 2.442 178.270 175.800 0.046 0.000 1.156 65 F CA 0.847 58.861 58.000 0.025 0.000 1.168 65 F CB -1.479 37.545 39.000 0.040 0.000 0.981 65 F HN -0.055 nan 8.300 nan 0.000 0.475 66 N N 0.006 118.835 118.700 0.215 0.000 2.182 66 N HA -0.286 4.454 4.740 -0.000 0.000 0.200 66 N C 1.707 177.325 175.510 0.178 0.000 0.989 66 N CA 2.136 55.273 53.050 0.145 0.000 0.907 66 N CB -0.950 37.586 38.487 0.081 0.000 1.048 66 N HN 0.553 nan 8.380 nan 0.000 0.494 67 H N -1.402 117.718 119.070 0.083 0.000 2.421 67 H HA -0.009 4.547 4.556 -0.000 0.000 0.298 67 H C 1.849 177.217 175.328 0.066 0.000 1.087 67 H CA 0.862 56.941 56.048 0.052 0.000 1.330 67 H CB -0.032 29.759 29.762 0.048 0.000 1.388 67 H HN 0.303 nan 8.280 nan 0.000 0.526 68 G N 0.887 109.852 108.800 0.275 0.000 2.939 68 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.210 68 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.210 68 G C 1.493 176.488 174.900 0.159 0.000 1.160 68 G CA 0.023 45.293 45.100 0.283 0.000 0.770 68 G HN 0.411 nan 8.290 nan 0.000 0.543 69 K N 0.910 121.367 120.400 0.095 0.000 2.281 69 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 69 K C 1.980 178.517 176.600 -0.106 0.000 1.046 69 K CA 1.618 57.923 56.287 0.029 0.000 0.938 69 K CB -0.564 31.967 32.500 0.053 0.000 0.737 69 K HN 0.232 nan 8.250 nan 0.000 0.458 70 V N -1.227 118.484 119.914 -0.338 0.000 3.026 70 V HA -0.119 4.001 4.120 -0.000 0.000 0.265 70 V C 1.116 176.993 176.094 -0.362 0.000 1.121 70 V CA 1.003 63.046 62.300 -0.427 0.000 1.142 70 V CB -1.159 30.310 31.823 -0.590 0.000 0.730 70 V HN 0.200 nan 8.190 nan 0.000 0.503 71 F N 0.894 120.876 119.950 0.054 0.000 2.678 71 F HA 0.698 5.225 4.527 -0.000 0.000 0.305 71 F C 1.479 177.296 175.800 0.028 0.000 1.090 71 F CA -0.842 57.183 58.000 0.041 0.000 1.272 71 F CB -0.632 38.398 39.000 0.051 0.000 1.060 71 F HN 0.094 nan 8.300 nan 0.000 0.576 72 A N 2.805 125.702 122.820 0.127 0.000 2.454 72 A HA 0.300 4.620 4.320 -0.000 0.000 0.260 72 A C -0.955 176.657 177.584 0.047 0.000 1.106 72 A CA -0.976 51.102 52.037 0.068 0.000 0.780 72 A CB -0.048 18.972 19.000 0.033 0.000 1.044 72 A HN 0.047 nan 8.150 nan 0.000 0.498 73 P HA -0.114 nan 4.420 nan 0.000 0.217 73 P C 0.257 177.565 177.300 0.013 0.000 1.148 73 P CA 1.399 64.511 63.100 0.019 0.000 0.828 73 P CB 0.262 31.964 31.700 0.002 0.000 0.783 74 K N -0.137 120.266 120.400 0.005 0.000 2.316 74 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 74 K C -2.679 173.925 176.600 0.006 0.000 0.934 74 K CA -2.490 53.800 56.287 0.004 0.000 0.802 74 K CB 2.293 34.792 32.500 -0.002 0.000 1.171 74 K HN -0.105 nan 8.250 nan 0.000 0.426 75 P HA 0.119 nan 4.420 nan 0.000 0.276 75 P C -0.769 176.543 177.300 0.020 0.000 1.243 75 P CA -0.259 62.850 63.100 0.016 0.000 0.768 75 P CB 1.046 32.757 31.700 0.017 0.000 0.856 76 V N 2.931 122.862 119.914 0.027 0.000 2.971 76 V HA 0.346 4.466 4.120 -0.000 0.000 0.309 76 V C -1.407 174.730 176.094 0.073 0.000 1.130 76 V CA -0.729 61.589 62.300 0.030 0.000 0.964 76 V CB 2.737 34.551 31.823 -0.014 0.000 1.029 76 V HN 0.293 nan 8.190 nan 0.000 0.427 77 D N 4.376 124.852 120.400 0.126 0.000 2.359 77 D HA 0.619 5.259 4.640 -0.000 0.000 0.230 77 D C -0.644 175.819 176.300 0.271 0.000 1.118 77 D CA 0.297 54.450 54.000 0.255 0.000 0.844 77 D CB 1.028 42.054 40.800 0.378 0.000 1.059 77 D HN 0.433 nan 8.370 nan 0.000 0.493 78 I N 3.481 124.199 120.570 0.247 0.000 2.493 78 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 78 I C -0.820 175.506 176.117 0.348 0.000 0.998 78 I CA -0.740 60.649 61.300 0.149 0.000 1.137 78 I CB 1.087 39.166 38.000 0.132 0.000 1.310 78 I HN 0.407 nan 8.210 nan 0.000 0.445 79 W N 5.370 126.707 121.300 0.061 0.000 3.153 79 W HA 0.404 5.064 4.660 -0.000 0.000 0.316 79 W C -1.759 174.805 176.519 0.075 0.000 1.255 79 W CA -0.815 56.564 57.345 0.056 0.000 1.192 79 W CB 0.305 29.780 29.460 0.025 0.000 1.400 79 W HN 0.573 nan 8.180 nan 0.000 0.568 80 H N 1.800 120.989 119.070 0.198 0.000 2.652 80 H HA 0.541 5.097 4.556 -0.000 0.000 0.298 80 H C -0.088 175.339 175.328 0.166 0.000 1.076 80 H CA 0.784 56.872 56.048 0.066 0.000 1.360 80 H CB 0.664 30.446 29.762 0.034 0.000 1.421 80 H HN 0.835 nan 8.280 nan 0.000 0.464 81 G N 3.645 112.262 108.800 -0.306 0.000 3.039 81 G HA2 0.393 4.353 3.960 -0.000 0.000 0.159 81 G HA3 0.393 4.353 3.960 -0.000 0.000 0.159 81 G C -1.045 173.626 174.900 -0.381 0.000 1.284 81 G CA -0.342 44.644 45.100 -0.191 0.000 0.996 81 G HN 0.762 nan 8.290 nan 0.000 0.592 82 D N -3.724 116.545 120.400 -0.217 0.000 2.643 82 D HA 0.223 4.863 4.640 -0.000 0.000 0.283 82 D C -0.045 176.145 176.300 -0.184 0.000 1.242 82 D CA -0.822 53.054 54.000 -0.207 0.000 0.863 82 D CB 0.394 41.174 40.800 -0.032 0.000 1.382 82 D HN 0.280 nan 8.370 nan 0.000 0.444 83 Y N -0.112 120.157 120.300 -0.051 0.000 2.365 83 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 83 Y C 1.560 177.452 175.900 -0.013 0.000 1.162 83 Y CA 1.341 59.413 58.100 -0.046 0.000 1.260 83 Y CB -0.373 38.068 38.460 -0.032 0.000 0.976 83 Y HN 0.403 nan 8.280 nan 0.000 0.548 84 D N -0.082 120.395 120.400 0.127 0.000 2.264 84 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 84 D C 1.513 177.864 176.300 0.085 0.000 0.966 84 D CA 0.981 55.040 54.000 0.098 0.000 0.864 84 D CB -0.200 40.648 40.800 0.080 0.000 0.933 84 D HN 0.430 nan 8.370 nan 0.000 0.499 85 D N -0.262 120.174 120.400 0.061 0.000 2.178 85 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 85 D C 2.000 178.314 176.300 0.023 0.000 0.980 85 D CA 0.498 54.539 54.000 0.068 0.000 0.842 85 D CB -0.073 40.739 40.800 0.020 0.000 0.948 85 D HN 0.255 nan 8.370 nan 0.000 0.472 86 C N 0.517 119.806 119.300 -0.017 0.000 2.432 86 C HA -0.003 4.457 4.460 -0.000 0.000 0.282 86 C C 2.559 177.644 174.990 0.159 0.000 1.388 86 C CA -0.297 58.696 59.018 -0.042 0.000 1.777 86 C CB -0.936 26.719 27.740 -0.142 0.000 1.882 86 C HN 0.333 nan 8.230 nan 0.000 0.520 87 R N 1.588 122.176 120.500 0.147 0.000 2.113 87 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 87 R C 0.507 176.894 176.300 0.146 0.000 1.142 87 R CA 1.891 58.083 56.100 0.153 0.000 0.953 87 R CB -0.187 30.174 30.300 0.100 0.000 0.860 87 R HN 0.573 nan 8.270 nan 0.000 0.438 88 D N -0.483 119.991 120.400 0.124 0.000 2.670 88 D HA 0.178 4.818 4.640 -0.000 0.000 0.255 88 D C -0.780 175.587 176.300 0.113 0.000 1.286 88 D CA 0.009 54.071 54.000 0.104 0.000 0.830 88 D CB 1.002 41.849 40.800 0.078 0.000 1.065 88 D HN 0.273 nan 8.370 nan 0.000 0.486 89 A N 0.398 123.310 122.820 0.154 0.000 2.302 89 A HA 0.362 4.682 4.320 -0.000 0.000 0.285 89 A C 0.324 178.031 177.584 0.205 0.000 1.105 89 A CA -0.326 51.772 52.037 0.102 0.000 0.816 89 A CB 0.956 19.929 19.000 -0.046 0.000 1.067 89 A HN -0.110 nan 8.150 nan 0.000 0.489 90 D N -0.923 119.554 120.400 0.129 0.000 2.422 90 D HA 0.283 4.923 4.640 -0.000 0.000 0.218 90 D C -0.512 175.867 176.300 0.131 0.000 1.047 90 D CA 0.364 54.432 54.000 0.114 0.000 0.885 90 D CB 0.494 41.325 40.800 0.051 0.000 1.035 90 D HN 0.254 nan 8.370 nan 0.000 0.502 91 L N 0.874 122.141 121.223 0.073 0.000 2.516 91 L HA 0.431 4.771 4.340 -0.000 0.000 0.267 91 L C -1.847 174.950 176.870 -0.123 0.000 0.957 91 L CA -0.827 54.025 54.840 0.020 0.000 0.860 91 L CB 2.105 44.180 42.059 0.027 0.000 1.265 91 L HN -0.278 nan 8.230 nan 0.000 0.403 92 V N 5.653 125.403 119.914 -0.274 0.000 2.370 92 V HA 0.570 4.690 4.120 -0.000 0.000 0.283 92 V C -0.441 175.531 176.094 -0.204 0.000 1.023 92 V CA -0.609 61.425 62.300 -0.444 0.000 0.857 92 V CB 1.828 33.048 31.823 -1.004 0.000 0.985 92 V HN 0.512 nan 8.190 nan 0.000 0.443 93 V N 6.879 126.705 119.914 -0.147 0.000 2.384 93 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 93 V C -0.113 175.919 176.094 -0.103 0.000 1.020 93 V CA -0.369 61.860 62.300 -0.117 0.000 0.850 93 V CB 1.705 33.404 31.823 -0.207 0.000 0.987 93 V HN 0.687 nan 8.190 nan 0.000 0.436 94 I N 4.780 125.323 120.570 -0.044 0.000 2.307 94 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 94 I C 0.395 176.535 176.117 0.039 0.000 1.054 94 I CA -0.017 61.249 61.300 -0.057 0.000 1.218 94 I CB 0.930 38.800 38.000 -0.217 0.000 1.398 94 I HN 0.627 nan 8.210 nan 0.000 0.475 95 C N 4.910 124.216 119.300 0.010 0.000 3.000 95 C HA 0.450 4.910 4.460 -0.000 0.000 0.286 95 C C 1.456 176.498 174.990 0.086 0.000 1.343 95 C CA -0.511 58.534 59.018 0.045 0.000 1.742 95 C CB -1.101 26.640 27.740 0.002 0.000 2.200 95 C HN 0.786 nan 8.230 nan 0.000 0.621 96 A N 0.833 123.716 122.820 0.105 0.000 2.386 96 A HA 0.627 4.947 4.320 -0.000 0.000 0.248 96 A C 0.846 178.556 177.584 0.209 0.000 1.082 96 A CA 1.098 53.208 52.037 0.121 0.000 0.789 96 A CB -0.406 18.635 19.000 0.069 0.000 1.025 96 A HN 1.408 nan 8.150 nan 0.000 0.490 97 G N -0.868 108.016 108.800 0.141 0.000 2.548 97 G HA2 0.443 4.403 3.960 -0.000 0.000 0.208 97 G HA3 0.443 4.403 3.960 -0.000 0.000 0.208 97 G C 0.082 175.033 174.900 0.085 0.000 1.308 97 G CA -0.197 44.979 45.100 0.127 0.000 0.924 97 G HN 2.282 nan 8.290 nan 0.000 0.540 98 A N 0.063 122.925 122.820 0.069 0.000 2.320 98 A HA 0.632 4.952 4.320 -0.000 0.000 0.287 98 A C 0.439 178.051 177.584 0.046 0.000 1.181 98 A CA 0.264 52.332 52.037 0.051 0.000 0.831 98 A CB 0.588 19.611 19.000 0.039 0.000 1.102 98 A HN 1.223 nan 8.150 nan 0.000 0.513 99 N N 2.025 120.758 118.700 0.055 0.000 2.488 99 N HA 0.203 4.943 4.740 -0.000 0.000 0.274 99 N C -0.306 175.235 175.510 0.051 0.000 1.111 99 N CA -0.133 52.953 53.050 0.060 0.000 0.974 99 N CB 0.613 39.148 38.487 0.080 0.000 1.089 99 N HN 0.643 nan 8.380 nan 0.000 0.465 100 Q N 1.837 121.668 119.800 0.051 0.000 2.311 100 Q HA 0.187 4.527 4.340 -0.000 0.000 0.272 100 Q C -0.204 175.834 176.000 0.065 0.000 1.012 100 Q CA 0.177 56.016 55.803 0.060 0.000 0.891 100 Q CB 0.752 29.543 28.738 0.089 0.000 1.201 100 Q HN 0.372 nan 8.270 nan 0.000 0.391 101 K N 2.705 123.141 120.400 0.060 0.000 2.090 101 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 101 K C -2.442 174.197 176.600 0.065 0.000 0.995 101 K CA -2.206 54.112 56.287 0.052 0.000 0.914 101 K CB 0.128 32.650 32.500 0.036 0.000 1.057 101 K HN 0.324 nan 8.250 nan 0.000 0.462 102 P HA -0.058 nan 4.420 nan 0.000 0.263 102 P C 0.523 177.832 177.300 0.016 0.000 1.195 102 P CA 0.957 64.086 63.100 0.049 0.000 0.762 102 P CB 0.531 32.251 31.700 0.033 0.000 0.799 103 G N 2.471 111.264 108.800 -0.012 0.000 2.490 103 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 103 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 103 G C 0.147 175.002 174.900 -0.076 0.000 1.151 103 G CA -0.449 44.607 45.100 -0.074 0.000 0.684 103 G HN 0.540 nan 8.290 nan 0.000 0.518 104 E N 2.786 122.987 120.200 0.001 0.000 2.529 104 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 104 E C 1.123 177.790 176.600 0.111 0.000 0.966 104 E CA 1.007 57.428 56.400 0.035 0.000 0.937 104 E CB 0.519 30.248 29.700 0.049 0.000 0.923 104 E HN 0.629 nan 8.360 nan 0.000 0.468 105 T N 0.898 115.499 114.554 0.078 0.000 2.862 105 T HA 0.308 4.658 4.350 -0.000 0.000 0.276 105 T C 1.051 175.808 174.700 0.094 0.000 0.974 105 T CA -0.755 61.427 62.100 0.136 0.000 0.966 105 T CB 1.321 70.220 68.868 0.053 0.000 1.072 105 T HN 0.308 nan 8.240 nan 0.000 0.538 106 R N -0.203 120.340 120.500 0.070 0.000 2.070 106 R HA 0.162 4.502 4.340 -0.000 0.000 0.232 106 R C 2.440 178.737 176.300 -0.006 0.000 1.138 106 R CA 1.457 57.569 56.100 0.020 0.000 0.936 106 R CB -1.416 28.883 30.300 -0.002 0.000 0.839 106 R HN 0.671 nan 8.270 nan 0.000 0.429 107 L N 1.109 122.320 121.223 -0.020 0.000 2.211 107 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 107 L C 1.392 178.235 176.870 -0.044 0.000 1.092 107 L CA 1.202 56.014 54.840 -0.046 0.000 0.767 107 L CB -0.671 41.358 42.059 -0.051 0.000 0.894 107 L HN 0.266 nan 8.230 nan 0.000 0.437 108 D N 0.186 120.572 120.400 -0.023 0.000 2.218 108 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 108 D C 2.171 178.454 176.300 -0.027 0.000 0.976 108 D CA 1.163 55.150 54.000 -0.022 0.000 0.853 108 D CB -0.089 40.706 40.800 -0.008 0.000 0.939 108 D HN 0.401 nan 8.370 nan 0.000 0.481 109 L N 0.216 121.422 121.223 -0.029 0.000 2.554 109 L HA -0.015 4.325 4.340 -0.000 0.000 0.226 109 L C 2.254 179.086 176.870 -0.062 0.000 1.137 109 L CA -0.126 54.693 54.840 -0.035 0.000 0.863 109 L CB -0.028 42.015 42.059 -0.026 0.000 0.985 109 L HN -0.137 nan 8.230 nan 0.000 0.451 110 V N 0.395 120.259 119.914 -0.083 0.000 2.222 110 V HA -0.387 3.733 4.120 -0.000 0.000 0.252 110 V C 2.194 178.225 176.094 -0.105 0.000 1.060 110 V CA 2.322 64.549 62.300 -0.121 0.000 1.027 110 V CB -0.433 31.300 31.823 -0.150 0.000 0.644 110 V HN 0.518 nan 8.190 nan 0.000 0.448 111 D N -0.418 119.936 120.400 -0.076 0.000 2.104 111 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 111 D C 2.159 178.449 176.300 -0.017 0.000 0.994 111 D CA 1.131 55.102 54.000 -0.048 0.000 0.830 111 D CB -0.323 40.453 40.800 -0.040 0.000 0.959 111 D HN 0.415 nan 8.370 nan 0.000 0.452 112 K N 0.987 121.380 120.400 -0.012 0.000 1.998 112 K HA -0.196 4.124 4.320 -0.000 0.000 0.228 112 K C 1.783 178.401 176.600 0.030 0.000 1.053 112 K CA 1.213 57.507 56.287 0.011 0.000 0.988 112 K CB -0.913 31.592 32.500 0.008 0.000 0.735 112 K HN 0.114 nan 8.250 nan 0.000 0.448 113 N N 1.068 119.770 118.700 0.003 0.000 2.149 113 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 113 N C 1.961 177.468 175.510 -0.005 0.000 1.019 113 N CA 0.886 53.930 53.050 -0.010 0.000 0.857 113 N CB -0.416 38.005 38.487 -0.111 0.000 0.997 113 N HN 0.251 nan 8.380 nan 0.000 0.426 114 I N 0.951 121.505 120.570 -0.026 0.000 2.335 114 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 114 I C 2.151 178.425 176.117 0.261 0.000 1.129 114 I CA 0.774 62.116 61.300 0.070 0.000 1.402 114 I CB -0.441 37.575 38.000 0.027 0.000 1.069 114 I HN 0.086 nan 8.210 nan 0.000 0.424 115 A N 1.409 124.322 122.820 0.155 0.000 1.865 115 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 115 A C 2.065 179.767 177.584 0.198 0.000 1.191 115 A CA 1.880 54.010 52.037 0.154 0.000 0.623 115 A CB -0.682 18.371 19.000 0.089 0.000 0.826 115 A HN 0.328 nan 8.150 nan 0.000 0.444 116 I N -1.896 118.815 120.570 0.235 0.000 2.353 116 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 116 I C 1.985 178.317 176.117 0.359 0.000 1.119 116 I CA 0.778 62.238 61.300 0.267 0.000 1.417 116 I CB -0.701 37.469 38.000 0.283 0.000 1.078 116 I HN 0.236 nan 8.210 nan 0.000 0.421 117 F N 1.273 121.327 119.950 0.173 0.000 2.269 117 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 117 F C 2.496 178.488 175.800 0.321 0.000 1.082 117 F CA 1.094 59.219 58.000 0.208 0.000 1.360 117 F CB -0.652 38.432 39.000 0.139 0.000 1.041 117 F HN 0.015 nan 8.300 nan 0.000 0.512 118 R N -0.850 119.947 120.500 0.495 0.000 2.083 118 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 118 R C 2.447 178.746 176.300 -0.003 0.000 1.137 118 R CA 1.591 57.737 56.100 0.077 0.000 0.951 118 R CB -0.980 29.220 30.300 -0.167 0.000 0.851 118 R HN 0.174 nan 8.270 nan 0.000 0.434 119 S N 0.897 116.616 115.700 0.032 0.000 2.361 119 S HA -0.103 4.367 4.470 -0.000 0.000 0.214 119 S C 2.050 176.617 174.600 -0.055 0.000 1.034 119 S CA 1.074 59.258 58.200 -0.027 0.000 1.025 119 S CB -0.262 62.941 63.200 0.004 0.000 0.996 119 S HN 0.160 nan 8.310 nan 0.000 0.422 120 I N 1.346 121.917 120.570 0.001 0.000 2.094 120 I HA -0.284 3.885 4.170 -0.000 0.000 0.236 120 I C 2.225 178.368 176.117 0.043 0.000 1.016 120 I CA 1.642 62.956 61.300 0.023 0.000 1.294 120 I CB -0.854 37.104 38.000 -0.069 0.000 1.006 120 I HN 0.181 nan 8.210 nan 0.000 0.397 121 V N 0.409 120.365 119.914 0.070 0.000 2.370 121 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 121 V C 2.455 178.626 176.094 0.128 0.000 1.068 121 V CA 2.243 64.634 62.300 0.152 0.000 1.061 121 V CB -0.834 31.052 31.823 0.105 0.000 0.656 121 V HN 0.499 nan 8.190 nan 0.000 0.455 122 E N 0.319 120.526 120.200 0.012 0.000 2.051 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 122 E C 2.304 178.848 176.600 -0.094 0.000 0.991 122 E CA 1.640 58.011 56.400 -0.048 0.000 0.799 122 E CB -0.046 29.592 29.700 -0.103 0.000 0.748 122 E HN 0.693 nan 8.360 nan 0.000 0.449 123 S N 0.201 115.748 115.700 -0.254 0.000 2.428 123 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 123 S C 1.984 176.448 174.600 -0.226 0.000 1.014 123 S CA 0.895 58.806 58.200 -0.481 0.000 0.957 123 S CB 0.112 62.537 63.200 -1.293 0.000 0.784 123 S HN 0.329 nan 8.310 nan 0.000 0.499 124 V N 1.891 121.824 119.914 0.031 0.000 2.273 124 V HA -0.095 4.025 4.120 -0.000 0.000 0.242 124 V C 2.029 178.280 176.094 0.261 0.000 1.035 124 V CA 1.323 63.759 62.300 0.227 0.000 1.013 124 V CB -0.604 31.309 31.823 0.151 0.000 0.652 124 V HN 0.267 nan 8.190 nan 0.000 0.452 125 M N 0.990 120.769 119.600 0.299 0.000 2.146 125 M HA -0.194 4.286 4.480 -0.000 0.000 0.256 125 M C 2.305 178.702 176.300 0.162 0.000 1.075 125 M CA 2.422 57.890 55.300 0.280 0.000 1.082 125 M CB -1.950 30.787 32.600 0.229 0.000 1.355 125 M HN 0.625 nan 8.290 nan 0.000 0.402 126 A N -0.918 121.963 122.820 0.101 0.000 2.067 126 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 126 A C 2.308 179.935 177.584 0.072 0.000 1.156 126 A CA 1.564 53.632 52.037 0.051 0.000 0.683 126 A CB -0.673 18.318 19.000 -0.014 0.000 0.808 126 A HN 0.585 nan 8.150 nan 0.000 0.455 127 S N -0.980 114.793 115.700 0.122 0.000 2.453 127 S HA 0.278 4.748 4.470 -0.000 0.000 0.231 127 S C 1.373 176.047 174.600 0.123 0.000 1.005 127 S CA 1.527 59.809 58.200 0.136 0.000 0.949 127 S CB -0.349 62.963 63.200 0.186 0.000 0.774 127 S HN 1.910 nan 8.310 nan 0.000 0.510 128 G N 0.276 109.154 108.800 0.131 0.000 2.151 128 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.156 128 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.156 128 G C -0.271 174.691 174.900 0.103 0.000 1.017 128 G CA -0.185 44.969 45.100 0.089 0.000 0.686 128 G HN 0.600 nan 8.290 nan 0.000 0.503 129 F N 1.717 121.672 119.950 0.010 0.000 2.471 129 F HA 0.542 5.069 4.527 -0.000 0.000 0.353 129 F C 1.105 176.897 175.800 -0.014 0.000 1.113 129 F CA 0.479 58.465 58.000 -0.024 0.000 1.262 129 F CB 1.014 39.978 39.000 -0.060 0.000 1.146 129 F HN 0.330 nan 8.300 nan 0.000 0.578 130 Q N 3.122 122.193 119.800 -1.215 0.000 1.906 130 Q HA 0.312 4.651 4.340 -0.000 0.000 0.199 130 Q C 0.085 175.579 176.000 -0.842 0.000 0.816 130 Q CA -0.158 55.123 55.803 -0.871 0.000 0.951 130 Q CB -0.131 28.397 28.738 -0.349 0.000 1.246 130 Q HN 0.729 nan 8.270 nan 0.000 0.407 131 G N 0.758 108.730 108.800 -1.381 0.000 2.582 131 G HA2 0.550 4.510 3.960 -0.000 0.000 0.232 131 G HA3 0.550 4.510 3.960 -0.000 0.000 0.232 131 G C -0.490 174.334 174.900 -0.128 0.000 1.458 131 G CA -0.505 44.368 45.100 -0.379 0.000 1.062 131 G HN 0.046 nan 8.290 nan 0.000 0.566 132 L N -0.611 120.725 121.223 0.189 0.000 2.344 132 L HA 0.570 4.910 4.340 -0.000 0.000 0.272 132 L C -0.951 176.083 176.870 0.274 0.000 1.035 132 L CA -0.826 54.141 54.840 0.211 0.000 0.807 132 L CB 1.130 43.268 42.059 0.131 0.000 1.237 132 L HN 0.282 nan 8.230 nan 0.000 0.442 133 F N 2.336 122.421 119.950 0.226 0.000 2.444 133 F HA 0.502 5.029 4.527 -0.000 0.000 0.342 133 F C -0.126 175.724 175.800 0.084 0.000 1.121 133 F CA -0.637 57.451 58.000 0.147 0.000 0.997 133 F CB 1.831 40.920 39.000 0.149 0.000 1.130 133 F HN 0.151 nan 8.300 nan 0.000 0.454 134 L N 5.771 127.138 121.223 0.239 0.000 2.353 134 L HA 0.609 4.949 4.340 -0.000 0.000 0.270 134 L C -1.159 175.770 176.870 0.098 0.000 1.003 134 L CA -0.613 54.299 54.840 0.121 0.000 0.862 134 L CB 0.956 43.034 42.059 0.032 0.000 1.221 134 L HN 0.313 nan 8.230 nan 0.000 0.430 135 V N 4.796 124.786 119.914 0.126 0.000 2.607 135 V HA 0.709 4.828 4.120 -0.000 0.000 0.289 135 V C 0.870 177.001 176.094 0.062 0.000 1.053 135 V CA 0.431 62.821 62.300 0.150 0.000 0.996 135 V CB 0.955 32.888 31.823 0.184 0.000 0.995 135 V HN 0.928 nan 8.190 nan 0.000 0.476 136 A N 2.439 125.305 122.820 0.076 0.000 2.150 136 A HA 0.267 4.587 4.320 -0.000 0.000 0.191 136 A C 1.009 178.608 177.584 0.025 0.000 1.591 136 A CA 0.112 52.151 52.037 0.003 0.000 1.142 136 A CB -0.026 18.945 19.000 -0.049 0.000 1.326 136 A HN 0.668 nan 8.150 nan 0.000 0.470 137 T N 2.131 116.749 114.554 0.106 0.000 2.946 137 T HA 0.113 4.463 4.350 -0.000 0.000 0.312 137 T C 0.026 174.694 174.700 -0.053 0.000 1.066 137 T CA 0.463 62.598 62.100 0.058 0.000 1.138 137 T CB -0.070 68.890 68.868 0.153 0.000 1.014 137 T HN 0.452 nan 8.240 nan 0.000 0.544 138 N N 3.348 122.027 118.700 -0.036 0.000 2.456 138 N HA 0.319 5.059 4.740 -0.000 0.000 0.288 138 N C -2.632 172.829 175.510 -0.082 0.000 1.059 138 N CA -1.743 51.288 53.050 -0.032 0.000 0.946 138 N CB 1.082 39.585 38.487 0.026 0.000 1.150 138 N HN 0.368 nan 8.380 nan 0.000 0.479 139 P HA 0.008 nan 4.420 nan 0.000 0.287 139 P C 0.911 178.166 177.300 -0.076 0.000 1.307 139 P CA -0.093 62.974 63.100 -0.054 0.000 0.777 139 P CB 1.447 33.111 31.700 -0.060 0.000 0.883 140 V N 3.925 123.822 119.914 -0.028 0.000 2.277 140 V HA -0.308 3.812 4.120 -0.000 0.000 0.255 140 V C 1.728 177.807 176.094 -0.026 0.000 1.074 140 V CA 2.412 64.687 62.300 -0.040 0.000 1.058 140 V CB -0.627 31.163 31.823 -0.055 0.000 0.656 140 V HN 0.519 nan 8.190 nan 0.000 0.449 141 D N -0.607 119.798 120.400 0.009 0.000 2.097 141 D HA -0.120 4.519 4.640 -0.000 0.000 0.197 141 D C 2.184 178.509 176.300 0.042 0.000 0.984 141 D CA 1.617 55.649 54.000 0.054 0.000 0.826 141 D CB -0.091 40.743 40.800 0.056 0.000 0.973 141 D HN 0.396 nan 8.370 nan 0.000 0.460 142 I N 1.280 121.832 120.570 -0.030 0.000 2.113 142 I HA -0.198 3.972 4.170 -0.000 0.000 0.238 142 I C 2.612 178.670 176.117 -0.100 0.000 1.070 142 I CA 0.863 62.119 61.300 -0.074 0.000 1.332 142 I CB -1.129 36.779 38.000 -0.153 0.000 1.044 142 I HN 0.019 nan 8.210 nan 0.000 0.402 143 L N 0.044 121.140 121.223 -0.211 0.000 2.456 143 L HA -0.150 4.189 4.340 -0.000 0.000 0.224 143 L C 2.317 179.046 176.870 -0.234 0.000 1.148 143 L CA 0.750 55.361 54.840 -0.383 0.000 0.825 143 L CB -0.633 41.027 42.059 -0.666 0.000 0.937 143 L HN 0.283 nan 8.230 nan 0.000 0.450 144 T N -1.882 112.579 114.554 -0.154 0.000 2.939 144 T HA -0.143 4.207 4.350 -0.000 0.000 0.254 144 T C 1.625 176.048 174.700 -0.462 0.000 1.041 144 T CA 0.635 62.596 62.100 -0.231 0.000 1.142 144 T CB -0.118 68.642 68.868 -0.179 0.000 0.874 144 T HN 0.266 nan 8.240 nan 0.000 0.452 145 Y N 2.336 122.372 120.300 -0.440 0.000 2.145 145 Y HA -0.084 4.466 4.550 -0.000 0.000 0.286 145 Y C 2.512 178.366 175.900 -0.077 0.000 1.145 145 Y CA 1.222 59.219 58.100 -0.172 0.000 1.148 145 Y CB -0.733 37.856 38.460 0.215 0.000 0.981 145 Y HN 0.188 nan 8.280 nan 0.000 0.507 146 A N -0.597 122.262 122.820 0.065 0.000 1.884 146 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 146 A C 2.263 179.482 177.584 -0.607 0.000 1.197 146 A CA 2.816 54.617 52.037 -0.394 0.000 0.637 146 A CB -1.537 17.209 19.000 -0.422 0.000 0.827 146 A HN 0.515 nan 8.150 nan 0.000 0.450 147 T N -1.845 112.534 114.554 -0.292 0.000 2.833 147 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 147 T C 1.386 175.949 174.700 -0.227 0.000 1.054 147 T CA 1.535 63.477 62.100 -0.263 0.000 1.135 147 T CB -0.303 68.399 68.868 -0.278 0.000 0.869 147 T HN 0.737 nan 8.240 nan 0.000 0.466 148 W N 2.513 123.571 121.300 -0.404 0.000 2.352 148 W HA -0.091 4.569 4.660 -0.000 0.000 0.322 148 W C 1.865 178.237 176.519 -0.246 0.000 1.208 148 W CA 1.039 58.199 57.345 -0.308 0.000 1.286 148 W CB -0.628 28.617 29.460 -0.358 0.000 1.167 148 W HN -0.079 nan 8.180 nan 0.000 0.469 149 K N 0.346 120.335 120.400 -0.686 0.000 1.988 149 K HA -0.203 4.117 4.320 -0.000 0.000 0.221 149 K C 1.865 178.341 176.600 -0.208 0.000 1.053 149 K CA 2.180 58.056 56.287 -0.685 0.000 0.959 149 K CB -1.850 30.284 32.500 -0.610 0.000 0.728 149 K HN 0.135 nan 8.250 nan 0.000 0.447 150 F N 1.050 120.834 119.950 -0.276 0.000 2.346 150 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 150 F C 2.354 178.072 175.800 -0.136 0.000 1.070 150 F CA 1.262 59.165 58.000 -0.161 0.000 1.407 150 F CB -1.379 37.577 39.000 -0.074 0.000 1.072 150 F HN 0.174 nan 8.300 nan 0.000 0.543 151 S N -1.084 114.625 115.700 0.015 0.000 2.506 151 S HA 0.346 4.816 4.470 -0.000 0.000 0.230 151 S C 1.702 176.325 174.600 0.039 0.000 1.066 151 S CA 0.527 58.756 58.200 0.049 0.000 0.940 151 S CB -0.077 63.138 63.200 0.024 0.000 0.818 151 S HN 0.483 nan 8.310 nan 0.000 0.518 152 G N 1.523 110.285 108.800 -0.064 0.000 2.256 152 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.272 152 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.272 152 G C -0.358 174.558 174.900 0.027 0.000 1.076 152 G CA 0.405 45.451 45.100 -0.089 0.000 0.882 152 G HN 0.581 nan 8.290 nan 0.000 0.497 153 L N 0.027 121.322 121.223 0.121 0.000 2.330 153 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 153 L C -1.704 175.355 176.870 0.315 0.000 1.013 153 L CA -2.771 52.188 54.840 0.199 0.000 0.816 153 L CB 1.658 43.869 42.059 0.253 0.000 1.287 153 L HN -0.073 nan 8.230 nan 0.000 0.435 154 P HA -0.013 nan 4.420 nan 0.000 0.269 154 P C 0.052 177.398 177.300 0.076 0.000 1.215 154 P CA -0.058 63.129 63.100 0.146 0.000 0.780 154 P CB 0.216 31.917 31.700 0.003 0.000 0.898 155 H N 0.963 119.895 119.070 -0.230 0.000 2.546 155 H HA -0.019 4.537 4.556 -0.000 0.000 0.277 155 H C 0.442 175.650 175.328 -0.199 0.000 1.004 155 H CA 0.925 56.639 56.048 -0.557 0.000 1.231 155 H CB -0.536 28.491 29.762 -1.225 0.000 1.382 155 H HN 0.336 nan 8.280 nan 0.000 0.580 156 E N 1.458 121.374 120.200 -0.474 0.000 2.347 156 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 156 E C 1.589 178.152 176.600 -0.063 0.000 1.008 156 E CA 0.514 56.746 56.400 -0.280 0.000 0.852 156 E CB 0.013 29.558 29.700 -0.259 0.000 0.783 156 E HN 0.550 nan 8.360 nan 0.000 0.505 157 R N 0.338 120.845 120.500 0.011 0.000 2.393 157 R HA 0.230 4.570 4.340 -0.000 0.000 0.244 157 R C -0.426 176.008 176.300 0.224 0.000 0.920 157 R CA -0.014 56.153 56.100 0.112 0.000 1.076 157 R CB 0.840 31.206 30.300 0.109 0.000 1.119 157 R HN -0.040 nan 8.270 nan 0.000 0.524 158 V N 2.598 122.647 119.914 0.225 0.000 2.357 158 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 158 V C -0.182 176.060 176.094 0.247 0.000 1.018 158 V CA -0.724 61.727 62.300 0.251 0.000 0.841 158 V CB 1.542 33.450 31.823 0.142 0.000 0.991 158 V HN 0.093 nan 8.190 nan 0.000 0.437 159 I N 3.592 124.289 120.570 0.212 0.000 2.465 159 I HA 0.769 4.939 4.170 -0.000 0.000 0.291 159 I C 0.659 176.860 176.117 0.140 0.000 1.014 159 I CA -0.411 60.997 61.300 0.179 0.000 1.093 159 I CB 2.074 40.151 38.000 0.128 0.000 1.267 159 I HN 0.674 nan 8.210 nan 0.000 0.431 160 G N 1.854 110.737 108.800 0.138 0.000 2.420 160 G HA2 0.379 4.339 3.960 -0.000 0.000 0.331 160 G HA3 0.379 4.339 3.960 -0.000 0.000 0.331 160 G C 0.741 175.664 174.900 0.038 0.000 1.168 160 G CA -0.087 45.062 45.100 0.081 0.000 0.936 160 G HN 0.714 nan 8.290 nan 0.000 0.479 161 S N 1.543 117.235 115.700 -0.013 0.000 2.383 161 S HA 0.054 4.524 4.470 -0.000 0.000 0.229 161 S C 2.141 176.697 174.600 -0.073 0.000 1.030 161 S CA 1.734 59.897 58.200 -0.061 0.000 1.002 161 S CB -0.898 62.233 63.200 -0.115 0.000 0.829 161 S HN 2.414 nan 8.310 nan 0.000 0.467 162 G N 1.165 109.921 108.800 -0.073 0.000 2.660 162 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.321 162 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.321 162 G C 0.819 175.697 174.900 -0.037 0.000 1.246 162 G CA 1.915 47.002 45.100 -0.023 0.000 1.000 162 G HN 1.519 nan 8.290 nan 0.000 0.550 163 T N -0.703 113.867 114.554 0.027 0.000 3.278 163 T HA 0.532 4.882 4.350 -0.000 0.000 0.251 163 T C 2.053 176.783 174.700 0.050 0.000 1.039 163 T CA 0.777 62.921 62.100 0.074 0.000 0.935 163 T CB 0.285 69.189 68.868 0.060 0.000 1.034 163 T HN 0.573 nan 8.240 nan 0.000 0.575 164 I N 0.351 120.928 120.570 0.011 0.000 2.546 164 I HA -0.020 4.150 4.170 -0.000 0.000 0.255 164 I C 1.862 178.011 176.117 0.054 0.000 1.163 164 I CA 0.887 62.205 61.300 0.031 0.000 1.457 164 I CB 0.092 38.100 38.000 0.014 0.000 1.092 164 I HN 0.316 nan 8.210 nan 0.000 0.434 165 L N 0.320 121.565 121.223 0.037 0.000 2.270 165 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 165 L C 1.534 178.473 176.870 0.114 0.000 1.104 165 L CA 1.699 56.577 54.840 0.065 0.000 0.804 165 L CB -0.640 41.437 42.059 0.030 0.000 0.937 165 L HN 0.117 nan 8.230 nan 0.000 0.450 166 D N -0.694 119.793 120.400 0.144 0.000 2.077 166 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 166 D C 1.909 178.307 176.300 0.163 0.000 0.986 166 D CA 2.079 56.161 54.000 0.137 0.000 0.829 166 D CB -0.178 40.702 40.800 0.132 0.000 0.983 166 D HN 0.288 nan 8.370 nan 0.000 0.453 167 T N 0.395 115.053 114.554 0.173 0.000 2.699 167 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 167 T C 2.056 176.912 174.700 0.259 0.000 1.036 167 T CA 1.383 63.632 62.100 0.248 0.000 1.147 167 T CB -0.496 68.518 68.868 0.244 0.000 0.862 167 T HN 0.205 nan 8.240 nan 0.000 0.446 168 A N 1.763 124.697 122.820 0.191 0.000 1.902 168 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 168 A C 2.419 180.125 177.584 0.202 0.000 1.181 168 A CA 1.569 53.705 52.037 0.164 0.000 0.623 168 A CB -0.515 18.550 19.000 0.109 0.000 0.818 168 A HN 0.435 nan 8.150 nan 0.000 0.443 169 R N -2.135 118.490 120.500 0.208 0.000 2.075 169 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 169 R C 1.986 178.498 176.300 0.352 0.000 1.126 169 R CA 1.412 57.671 56.100 0.265 0.000 0.963 169 R CB -0.472 29.942 30.300 0.191 0.000 0.858 169 R HN 0.529 nan 8.270 nan 0.000 0.435 170 F N 2.025 122.056 119.950 0.135 0.000 2.126 170 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 170 F C 2.154 178.015 175.800 0.103 0.000 1.096 170 F CA 1.469 59.529 58.000 0.100 0.000 1.255 170 F CB -0.049 38.984 39.000 0.055 0.000 0.997 170 F HN -0.147 nan 8.300 nan 0.000 0.479 171 R N -0.754 119.841 120.500 0.157 0.000 2.096 171 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 171 R C 2.238 178.609 176.300 0.118 0.000 1.127 171 R CA 1.452 57.589 56.100 0.061 0.000 0.968 171 R CB -1.493 28.885 30.300 0.130 0.000 0.861 171 R HN 0.366 nan 8.270 nan 0.000 0.440 172 F N 2.138 122.116 119.950 0.046 0.000 2.010 172 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 172 F C 2.110 177.946 175.800 0.060 0.000 1.146 172 F CA 1.468 59.500 58.000 0.052 0.000 1.181 172 F CB -0.858 38.179 39.000 0.062 0.000 0.965 172 F HN -0.155 nan 8.300 nan 0.000 0.480 173 L N -0.015 121.091 121.223 -0.196 0.000 1.970 173 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 173 L C 2.698 179.521 176.870 -0.078 0.000 1.071 173 L CA 1.617 56.291 54.840 -0.277 0.000 0.751 173 L CB -1.156 40.861 42.059 -0.070 0.000 0.889 173 L HN 0.240 nan 8.230 nan 0.000 0.432 174 L N -0.182 121.026 121.223 -0.026 0.000 2.021 174 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 174 L C 2.709 179.712 176.870 0.221 0.000 1.074 174 L CA 1.635 56.551 54.840 0.126 0.000 0.760 174 L CB -1.349 40.618 42.059 -0.152 0.000 0.889 174 L HN 0.433 nan 8.230 nan 0.000 0.433 175 G N -0.758 108.073 108.800 0.050 0.000 2.491 175 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 175 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 175 G C 1.426 176.355 174.900 0.048 0.000 1.180 175 G CA 0.865 45.994 45.100 0.049 0.000 0.774 175 G HN 0.417 nan 8.290 nan 0.000 0.562 176 E N -0.633 119.526 120.200 -0.068 0.000 2.015 176 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 176 E C 2.134 178.729 176.600 -0.008 0.000 0.991 176 E CA 1.026 57.367 56.400 -0.099 0.000 0.802 176 E CB -0.370 29.162 29.700 -0.279 0.000 0.759 176 E HN 0.479 nan 8.360 nan 0.000 0.447 177 Y N 0.618 120.851 120.300 -0.112 0.000 2.062 177 Y HA -0.304 4.246 4.550 -0.000 0.000 0.276 177 Y C 1.919 177.680 175.900 -0.232 0.000 1.189 177 Y CA 1.956 59.946 58.100 -0.183 0.000 1.130 177 Y CB -0.440 37.893 38.460 -0.212 0.000 0.959 177 Y HN -0.011 nan 8.280 nan 0.000 0.499 178 F N -0.372 119.565 119.950 -0.023 0.000 2.615 178 F HA 0.109 4.636 4.527 -0.000 0.000 0.297 178 F C 1.253 177.004 175.800 -0.083 0.000 1.124 178 F CA 0.956 58.908 58.000 -0.079 0.000 1.451 178 F CB -0.236 38.767 39.000 0.006 0.000 1.103 178 F HN -0.162 nan 8.300 nan 0.000 0.569 179 S N 0.088 115.840 115.700 0.087 0.000 3.968 179 S HA -0.061 4.409 4.470 -0.000 0.000 0.373 179 S C -0.367 174.268 174.600 0.057 0.000 0.974 179 S CA 0.208 58.432 58.200 0.039 0.000 1.124 179 S CB -2.354 60.846 63.200 0.001 0.000 0.862 179 S HN 0.357 nan 8.310 nan 0.000 0.492 180 V N -2.900 117.051 119.914 0.062 0.000 3.078 180 V HA 1.020 5.140 4.120 -0.000 0.000 0.311 180 V C 0.313 176.420 176.094 0.023 0.000 1.138 180 V CA -0.935 61.383 62.300 0.029 0.000 1.007 180 V CB 1.723 33.549 31.823 0.005 0.000 1.045 180 V HN 1.193 nan 8.190 nan 0.000 0.432 181 A N 3.121 125.950 122.820 0.016 0.000 2.565 181 A HA 0.462 4.782 4.320 -0.000 0.000 0.237 181 A C -0.918 176.679 177.584 0.022 0.000 1.053 181 A CA -0.113 51.942 52.037 0.029 0.000 0.755 181 A CB -0.433 18.583 19.000 0.026 0.000 0.980 181 A HN 0.890 nan 8.150 nan 0.000 0.506 182 P HA -0.213 nan 4.420 nan 0.000 0.216 182 P C 0.820 178.128 177.300 0.014 0.000 1.150 182 P CA 1.512 64.652 63.100 0.066 0.000 0.843 182 P CB 0.040 31.835 31.700 0.157 0.000 0.787 183 Q N -0.313 119.506 119.800 0.033 0.000 2.443 183 Q HA -0.126 4.214 4.340 -0.000 0.000 0.213 183 Q C 1.055 177.049 176.000 -0.009 0.000 0.982 183 Q CA 1.305 57.132 55.803 0.040 0.000 0.894 183 Q CB -0.993 27.782 28.738 0.061 0.000 0.947 183 Q HN 0.497 nan 8.270 nan 0.000 0.480 184 N N -1.251 117.388 118.700 -0.102 0.000 2.205 184 N HA 0.111 4.851 4.740 -0.000 0.000 0.201 184 N C -1.049 174.130 175.510 -0.551 0.000 1.128 184 N CA -0.106 52.823 53.050 -0.201 0.000 0.867 184 N CB 1.203 39.648 38.487 -0.071 0.000 0.996 184 N HN -0.084 nan 8.380 nan 0.000 0.503 185 V N 2.761 122.396 119.914 -0.464 0.000 2.372 185 V HA 0.085 4.205 4.120 -0.000 0.000 0.261 185 V C -0.481 175.293 176.094 -0.534 0.000 1.055 185 V CA -0.380 61.658 62.300 -0.436 0.000 0.930 185 V CB -0.097 31.596 31.823 -0.217 0.000 1.031 185 V HN 0.336 nan 8.190 nan 0.000 0.479 186 H N 4.447 123.495 119.070 -0.037 0.000 2.661 186 H HA 0.781 5.337 4.556 -0.000 0.000 0.290 186 H C 0.054 175.340 175.328 -0.070 0.000 1.082 186 H CA -0.167 55.871 56.048 -0.016 0.000 1.234 186 H CB 1.566 31.355 29.762 0.045 0.000 1.387 186 H HN 0.725 nan 8.280 nan 0.000 0.476 187 A N 3.372 126.177 122.820 -0.024 0.000 2.547 187 A HA 0.577 4.897 4.320 -0.000 0.000 0.297 187 A C -1.813 175.853 177.584 0.136 0.000 1.056 187 A CA -0.716 51.302 52.037 -0.032 0.000 0.688 187 A CB 1.619 20.532 19.000 -0.145 0.000 1.282 187 A HN 0.363 nan 8.150 nan 0.000 0.400 188 Y N 0.684 121.084 120.300 0.167 0.000 2.528 188 Y HA 0.702 5.252 4.550 -0.000 0.000 0.335 188 Y C 0.279 176.149 175.900 -0.049 0.000 1.093 188 Y CA -1.674 56.483 58.100 0.095 0.000 1.134 188 Y CB 1.497 39.980 38.460 0.038 0.000 1.253 188 Y HN 0.473 nan 8.280 nan 0.000 0.478 189 I N 4.588 125.243 120.570 0.141 0.000 2.439 189 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 189 I C -0.355 175.768 176.117 0.011 0.000 1.021 189 I CA -0.506 60.771 61.300 -0.039 0.000 1.091 189 I CB 1.142 39.122 38.000 -0.033 0.000 1.242 189 I HN 0.599 nan 8.210 nan 0.000 0.439 190 I N 2.394 122.960 120.570 -0.007 0.000 3.445 190 I HA 1.024 5.194 4.170 -0.000 0.000 0.303 190 I C 0.474 176.635 176.117 0.073 0.000 1.129 190 I CA -0.715 60.593 61.300 0.014 0.000 0.989 190 I CB 1.938 39.910 38.000 -0.046 0.000 1.314 190 I HN 0.644 nan 8.210 nan 0.000 0.488 191 G N 1.488 110.371 108.800 0.137 0.000 2.681 191 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 191 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 191 G C -0.456 174.434 174.900 -0.016 0.000 1.353 191 G CA 0.174 45.299 45.100 0.042 0.000 0.872 191 G HN 1.212 nan 8.290 nan 0.000 0.557 192 E N -0.029 120.121 120.200 -0.084 0.000 2.502 192 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 192 E C 0.369 176.972 176.600 0.005 0.000 0.974 192 E CA 0.161 56.529 56.400 -0.053 0.000 0.936 192 E CB 0.180 29.814 29.700 -0.110 0.000 0.926 192 E HN 0.761 nan 8.360 nan 0.000 0.459 193 H N 3.761 122.807 119.070 -0.039 0.000 3.224 193 H HA 0.371 4.927 4.556 -0.000 0.000 0.265 193 H C -0.048 175.253 175.328 -0.045 0.000 1.461 193 H CA 0.999 57.027 56.048 -0.034 0.000 1.509 193 H CB -0.278 29.466 29.762 -0.030 0.000 1.686 193 H HN 0.649 nan 8.280 nan 0.000 0.514 194 G N 2.854 111.489 108.800 -0.275 0.000 2.360 194 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.276 194 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.276 194 G C -0.054 174.783 174.900 -0.106 0.000 1.256 194 G CA -0.091 44.868 45.100 -0.234 0.000 0.890 194 G HN 0.379 nan 8.290 nan 0.000 0.486 195 D N 0.528 120.909 120.400 -0.032 0.000 2.149 195 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 195 D C 2.499 178.817 176.300 0.030 0.000 0.990 195 D CA 2.228 56.242 54.000 0.023 0.000 0.839 195 D CB -0.363 40.462 40.800 0.043 0.000 0.948 195 D HN 0.593 nan 8.370 nan 0.000 0.460 196 T N -0.656 113.882 114.554 -0.028 0.000 3.194 196 T HA -0.022 4.328 4.350 -0.000 0.000 0.251 196 T C 0.770 175.468 174.700 -0.005 0.000 1.132 196 T CA -0.333 61.739 62.100 -0.047 0.000 1.028 196 T CB -0.409 68.298 68.868 -0.268 0.000 0.976 196 T HN 0.333 nan 8.240 nan 0.000 0.535 197 E N 1.837 122.060 120.200 0.039 0.000 2.422 197 E HA 0.370 4.720 4.350 -0.000 0.000 0.260 197 E C -0.125 176.559 176.600 0.139 0.000 1.108 197 E CA -0.798 55.650 56.400 0.080 0.000 0.943 197 E CB 0.479 30.238 29.700 0.098 0.000 0.961 197 E HN 0.603 nan 8.360 nan 0.000 0.443 198 L N -2.031 119.209 121.223 0.028 0.000 2.415 198 L HA 0.713 5.053 4.340 -0.000 0.000 0.256 198 L C -2.916 173.690 176.870 -0.439 0.000 1.010 198 L CA -2.629 52.074 54.840 -0.229 0.000 0.826 198 L CB 2.571 44.567 42.059 -0.106 0.000 1.405 198 L HN 0.367 nan 8.230 nan 0.000 0.410 199 P HA 0.264 nan 4.420 nan 0.000 0.301 199 P C -0.674 176.275 177.300 -0.586 0.000 1.338 199 P CA -0.454 62.026 63.100 -1.033 0.000 0.834 199 P CB 1.955 32.663 31.700 -1.654 0.000 0.967 200 V N 4.837 124.532 119.914 -0.365 0.000 2.056 200 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 200 V C 1.166 177.219 176.094 -0.068 0.000 1.535 200 V CA -0.095 62.138 62.300 -0.111 0.000 1.475 200 V CB -1.421 30.414 31.823 0.021 0.000 1.441 200 V HN 0.632 nan 8.190 nan 0.000 0.500 201 W N 1.526 122.834 121.300 0.013 0.000 2.350 201 W HA -0.235 4.425 4.660 -0.000 0.000 0.289 201 W C 2.678 179.166 176.519 -0.053 0.000 1.215 201 W CA 1.329 58.687 57.345 0.022 0.000 1.236 201 W CB -0.112 29.354 29.460 0.010 0.000 1.130 201 W HN 0.629 nan 8.180 nan 0.000 0.541 202 S N -0.936 114.875 115.700 0.185 0.000 2.474 202 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 202 S C 1.346 175.943 174.600 -0.005 0.000 0.997 202 S CA 0.882 59.131 58.200 0.082 0.000 0.949 202 S CB -0.086 63.162 63.200 0.079 0.000 0.766 202 S HN 0.118 nan 8.310 nan 0.000 0.517 203 Q N 0.789 120.562 119.800 -0.044 0.000 2.155 203 Q HA 0.598 4.938 4.340 -0.000 0.000 0.273 203 Q C -0.622 175.167 176.000 -0.352 0.000 0.857 203 Q CA -0.089 55.658 55.803 -0.093 0.000 1.116 203 Q CB 0.881 29.655 28.738 0.060 0.000 1.209 203 Q HN 0.610 nan 8.270 nan 0.000 0.460 204 A N 0.543 123.027 122.820 -0.560 0.000 2.318 204 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 204 A C -1.249 175.825 177.584 -0.849 0.000 1.159 204 A CA -0.389 51.341 52.037 -0.511 0.000 0.799 204 A CB 0.625 19.509 19.000 -0.193 0.000 1.194 204 A HN 0.169 nan 8.150 nan 0.000 0.479 205 Y N 1.267 121.540 120.300 -0.046 0.000 2.562 205 Y HA 0.638 5.188 4.550 -0.000 0.000 0.343 205 Y C 0.006 175.800 175.900 -0.178 0.000 1.025 205 Y CA -1.464 56.597 58.100 -0.064 0.000 1.082 205 Y CB 1.546 40.018 38.460 0.021 0.000 1.264 205 Y HN 0.399 nan 8.280 nan 0.000 0.478 206 I N 2.575 123.102 120.570 -0.072 0.000 2.464 206 I HA 0.416 4.586 4.170 -0.000 0.000 0.277 206 I C 0.673 176.749 176.117 -0.069 0.000 1.040 206 I CA 0.145 61.302 61.300 -0.238 0.000 1.153 206 I CB 0.429 38.118 38.000 -0.518 0.000 1.274 206 I HN 0.983 nan 8.210 nan 0.000 0.469 207 G N 5.679 114.462 108.800 -0.028 0.000 2.552 207 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 207 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 207 G C 0.436 175.419 174.900 0.139 0.000 1.174 207 G CA 0.425 45.564 45.100 0.065 0.000 0.955 207 G HN 0.839 nan 8.290 nan 0.000 0.546 208 V N -2.966 116.992 119.914 0.074 0.000 3.253 208 V HA 0.803 4.923 4.120 -0.000 0.000 0.320 208 V C 0.512 176.669 176.094 0.107 0.000 1.442 208 V CA 1.053 63.364 62.300 0.019 0.000 1.097 208 V CB 0.917 32.710 31.823 -0.050 0.000 1.008 208 V HN 0.830 nan 8.190 nan 0.000 0.463 209 M N 3.328 123.014 119.600 0.144 0.000 2.088 209 M HA 0.679 5.159 4.480 -0.000 0.000 0.346 209 M C -2.795 173.587 176.300 0.137 0.000 1.111 209 M CA -2.447 52.929 55.300 0.127 0.000 1.017 209 M CB 1.414 34.046 32.600 0.053 0.000 1.568 209 M HN -0.066 nan 8.290 nan 0.000 0.445 210 P HA -0.034 nan 4.420 nan 0.000 0.260 210 P C 0.642 177.918 177.300 -0.041 0.000 1.172 210 P CA 0.560 63.666 63.100 0.010 0.000 0.760 210 P CB 0.156 31.881 31.700 0.042 0.000 0.773 211 I N 3.180 123.687 120.570 -0.105 0.000 2.069 211 I HA -0.242 3.928 4.170 -0.000 0.000 0.237 211 I C 1.491 177.655 176.117 0.078 0.000 1.053 211 I CA 1.513 62.801 61.300 -0.020 0.000 1.311 211 I CB -0.445 37.616 38.000 0.101 0.000 1.030 211 I HN 0.282 nan 8.210 nan 0.000 0.398 212 R N 2.196 122.723 120.500 0.044 0.000 3.152 212 R HA 0.048 4.388 4.340 -0.000 0.000 0.209 212 R C 0.551 176.865 176.300 0.024 0.000 1.649 212 R CA 0.370 56.479 56.100 0.016 0.000 1.185 212 R CB -0.038 30.250 30.300 -0.019 0.000 1.258 212 R HN 0.420 nan 8.270 nan 0.000 0.656 213 K N 0.293 120.721 120.400 0.048 0.000 1.429 213 K HA 0.010 4.330 4.320 -0.000 0.000 0.089 213 K C 0.808 177.449 176.600 0.068 0.000 2.304 213 K CA -0.027 56.289 56.287 0.047 0.000 1.024 213 K CB 0.134 32.660 32.500 0.045 0.000 2.538 213 K HN 0.238 nan 8.250 nan 0.000 0.354 214 L N 1.527 122.813 121.223 0.105 0.000 2.354 214 L HA 0.107 4.446 4.340 -0.000 0.000 0.212 214 L C 1.841 178.828 176.870 0.195 0.000 1.091 214 L CA 0.937 55.877 54.840 0.167 0.000 0.828 214 L CB 0.567 42.761 42.059 0.226 0.000 0.973 214 L HN 0.102 nan 8.230 nan 0.000 0.461 215 V N -3.665 116.353 119.914 0.173 0.000 3.427 215 V HA 0.090 4.210 4.120 -0.000 0.000 0.305 215 V C 1.832 177.959 176.094 0.054 0.000 1.412 215 V CA 0.319 62.693 62.300 0.125 0.000 1.086 215 V CB 0.164 32.083 31.823 0.160 0.000 0.964 215 V HN 0.414 nan 8.190 nan 0.000 0.439 216 E N 2.886 123.116 120.200 0.051 0.000 2.085 216 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 216 E C 1.965 178.574 176.600 0.016 0.000 0.994 216 E CA 2.234 58.649 56.400 0.024 0.000 0.801 216 E CB -0.302 29.415 29.700 0.029 0.000 0.743 216 E HN 0.810 nan 8.360 nan 0.000 0.453 217 S N 0.336 116.050 115.700 0.023 0.000 2.561 217 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 217 S C 1.191 175.795 174.600 0.006 0.000 0.977 217 S CA 0.609 58.817 58.200 0.014 0.000 0.926 217 S CB -0.026 63.184 63.200 0.017 0.000 0.769 217 S HN 0.368 nan 8.310 nan 0.000 0.533 218 K N 0.830 121.235 120.400 0.007 0.000 3.278 218 K HA 0.318 4.638 4.320 -0.000 0.000 0.200 218 K C 0.426 177.025 176.600 -0.002 0.000 1.107 218 K CA -0.399 55.888 56.287 -0.000 0.000 0.923 218 K CB 0.053 32.549 32.500 -0.005 0.000 0.787 218 K HN 0.151 nan 8.250 nan 0.000 0.481 219 G N 1.309 110.105 108.800 -0.007 0.000 2.818 219 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.235 219 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.235 219 G C 0.281 175.170 174.900 -0.019 0.000 1.244 219 G CA 0.161 45.251 45.100 -0.017 0.000 0.853 219 G HN 0.551 nan 8.290 nan 0.000 0.596 220 E N -0.864 119.318 120.200 -0.029 0.000 2.971 220 E HA -0.195 4.155 4.350 -0.000 0.000 0.271 220 E C 0.962 177.549 176.600 -0.022 0.000 1.053 220 E CA 1.793 58.175 56.400 -0.030 0.000 0.817 220 E CB -0.327 29.360 29.700 -0.023 0.000 1.410 220 E HN 0.721 nan 8.360 nan 0.000 0.445 221 E N -0.963 119.228 120.200 -0.015 0.000 2.872 221 E HA 0.299 4.649 4.350 -0.000 0.000 0.221 221 E C 1.820 178.427 176.600 0.012 0.000 1.119 221 E CA 0.562 56.965 56.400 0.006 0.000 1.048 221 E CB -1.202 28.504 29.700 0.009 0.000 2.574 221 E HN 0.071 nan 8.360 nan 0.000 0.568 222 A N 2.539 125.382 122.820 0.038 0.000 1.906 222 A HA -0.350 3.970 4.320 -0.000 0.000 0.222 222 A C 2.099 179.633 177.584 -0.085 0.000 1.282 222 A CA 2.758 54.819 52.037 0.040 0.000 0.675 222 A CB -0.945 18.074 19.000 0.032 0.000 0.838 222 A HN 0.246 nan 8.150 nan 0.000 0.469 223 Q N -0.406 119.344 119.800 -0.083 0.000 1.914 223 Q HA -0.246 4.094 4.340 -0.000 0.000 0.222 223 Q C 2.012 177.931 176.000 -0.135 0.000 1.031 223 Q CA 2.342 58.071 55.803 -0.124 0.000 0.886 223 Q CB -0.534 28.153 28.738 -0.085 0.000 0.982 223 Q HN 0.808 nan 8.270 nan 0.000 0.417 224 K N 0.420 120.770 120.400 -0.084 0.000 2.362 224 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 224 K C 1.538 178.094 176.600 -0.073 0.000 1.046 224 K CA 0.983 57.232 56.287 -0.063 0.000 0.952 224 K CB -0.035 32.445 32.500 -0.033 0.000 0.753 224 K HN 0.208 nan 8.250 nan 0.000 0.466 225 D N 1.269 121.599 120.400 -0.116 0.000 2.144 225 D HA -0.058 4.581 4.640 -0.000 0.000 0.200 225 D C 1.911 178.039 176.300 -0.288 0.000 0.978 225 D CA 0.844 54.718 54.000 -0.210 0.000 0.833 225 D CB -0.035 40.620 40.800 -0.243 0.000 0.961 225 D HN 0.107 nan 8.370 nan 0.000 0.470 226 L N 0.189 121.249 121.223 -0.272 0.000 2.131 226 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 226 L C 2.222 179.171 176.870 0.131 0.000 1.087 226 L CA 0.726 55.471 54.840 -0.157 0.000 0.767 226 L CB -0.192 41.504 42.059 -0.605 0.000 0.917 226 L HN -0.141 nan 8.230 nan 0.000 0.441 227 E N 0.061 120.263 120.200 0.003 0.000 2.118 227 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 227 E C 2.379 179.093 176.600 0.190 0.000 0.992 227 E CA 1.035 57.511 56.400 0.126 0.000 0.804 227 E CB 0.023 29.746 29.700 0.039 0.000 0.741 227 E HN 0.169 nan 8.360 nan 0.000 0.458 228 R N -0.145 120.413 120.500 0.097 0.000 2.062 228 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 228 R C 2.455 178.822 176.300 0.113 0.000 1.128 228 R CA 0.917 57.062 56.100 0.076 0.000 0.960 228 R CB -0.554 29.758 30.300 0.019 0.000 0.855 228 R HN 0.269 nan 8.270 nan 0.000 0.432 229 I N 0.282 120.933 120.570 0.134 0.000 2.091 229 I HA -0.348 3.822 4.170 -0.000 0.000 0.239 229 I C 2.318 178.613 176.117 0.297 0.000 1.061 229 I CA 1.502 62.916 61.300 0.190 0.000 1.317 229 I CB -0.420 37.696 38.000 0.194 0.000 1.031 229 I HN 0.050 nan 8.210 nan 0.000 0.401 230 F N 1.132 121.301 119.950 0.365 0.000 2.184 230 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 230 F C 2.250 178.131 175.800 0.135 0.000 1.076 230 F CA 1.561 59.721 58.000 0.265 0.000 1.295 230 F CB -0.474 38.690 39.000 0.274 0.000 1.026 230 F HN -0.178 nan 8.300 nan 0.000 0.494 231 V N 0.611 120.527 119.914 0.003 0.000 2.295 231 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 231 V C 2.220 178.228 176.094 -0.144 0.000 1.049 231 V CA 2.173 64.411 62.300 -0.103 0.000 1.024 231 V CB -0.806 31.039 31.823 0.036 0.000 0.648 231 V HN 0.339 nan 8.190 nan 0.000 0.447 232 N N 0.107 118.775 118.700 -0.054 0.000 2.223 232 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 232 N C 1.649 177.122 175.510 -0.062 0.000 1.016 232 N CA 1.330 54.369 53.050 -0.019 0.000 0.863 232 N CB -0.418 38.092 38.487 0.039 0.000 0.983 232 N HN 0.391 nan 8.380 nan 0.000 0.429 233 V N 1.333 121.160 119.914 -0.144 0.000 2.231 233 V HA -0.110 4.010 4.120 -0.000 0.000 0.240 233 V C 2.490 178.386 176.094 -0.331 0.000 1.039 233 V CA 1.228 63.415 62.300 -0.189 0.000 0.998 233 V CB -0.510 31.203 31.823 -0.182 0.000 0.639 233 V HN 0.261 nan 8.190 nan 0.000 0.451 234 R N 0.248 120.344 120.500 -0.672 0.000 2.211 234 R HA -0.201 4.138 4.340 -0.000 0.000 0.240 234 R C 1.355 177.523 176.300 -0.220 0.000 1.144 234 R CA 1.871 57.683 56.100 -0.481 0.000 0.992 234 R CB -0.457 29.472 30.300 -0.619 0.000 0.869 234 R HN 0.569 nan 8.270 nan 0.000 0.462 235 D N -0.687 119.627 120.400 -0.144 0.000 2.392 235 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 235 D C 1.611 177.886 176.300 -0.041 0.000 1.046 235 D CA 0.736 54.740 54.000 0.007 0.000 0.865 235 D CB 0.107 40.943 40.800 0.060 0.000 0.969 235 D HN 0.165 nan 8.370 nan 0.000 0.509 236 A N 1.881 124.659 122.820 -0.071 0.000 1.923 236 A HA -0.312 4.008 4.320 -0.000 0.000 0.222 236 A C 2.316 179.855 177.584 -0.075 0.000 1.258 236 A CA 2.931 54.942 52.037 -0.042 0.000 0.670 236 A CB -1.008 17.980 19.000 -0.019 0.000 0.834 236 A HN 0.275 nan 8.150 nan 0.000 0.470 237 A N -1.193 121.516 122.820 -0.186 0.000 1.863 237 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 237 A C 2.015 179.505 177.584 -0.157 0.000 1.233 237 A CA 2.123 54.014 52.037 -0.243 0.000 0.655 237 A CB -1.268 17.461 19.000 -0.451 0.000 0.839 237 A HN 0.690 nan 8.150 nan 0.000 0.454 238 Y N 0.424 120.707 120.300 -0.029 0.000 2.102 238 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 238 Y C 2.785 178.675 175.900 -0.017 0.000 1.178 238 Y CA 1.879 59.965 58.100 -0.025 0.000 1.146 238 Y CB -1.108 37.332 38.460 -0.033 0.000 0.968 238 Y HN 0.503 nan 8.280 nan 0.000 0.504 239 Q N -0.338 119.537 119.800 0.124 0.000 2.050 239 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 239 Q C 2.311 178.334 176.000 0.040 0.000 0.980 239 Q CA 2.017 57.861 55.803 0.070 0.000 0.840 239 Q CB -0.414 28.356 28.738 0.053 0.000 0.898 239 Q HN 0.515 nan 8.270 nan 0.000 0.424 240 I N 0.697 121.274 120.570 0.012 0.000 2.252 240 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 240 I C 2.220 178.337 176.117 -0.001 0.000 1.102 240 I CA 0.875 62.170 61.300 -0.007 0.000 1.385 240 I CB -0.338 37.636 38.000 -0.043 0.000 1.064 240 I HN 0.200 nan 8.210 nan 0.000 0.414 241 I N 0.774 121.350 120.570 0.009 0.000 2.248 241 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 241 I C 2.602 178.738 176.117 0.032 0.000 1.107 241 I CA 1.757 63.071 61.300 0.023 0.000 1.373 241 I CB -0.754 37.276 38.000 0.050 0.000 1.055 241 I HN 0.457 nan 8.210 nan 0.000 0.418 242 E N 1.526 121.754 120.200 0.047 0.000 2.072 242 E HA -0.248 4.102 4.350 -0.000 0.000 0.190 242 E C 2.188 178.804 176.600 0.026 0.000 0.982 242 E CA 1.209 57.632 56.400 0.040 0.000 0.803 242 E CB 0.140 29.868 29.700 0.047 0.000 0.755 242 E HN 0.359 nan 8.360 nan 0.000 0.453 243 K N 0.182 120.596 120.400 0.023 0.000 2.062 243 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 243 K C 1.921 178.529 176.600 0.013 0.000 1.051 243 K CA 1.512 57.809 56.287 0.018 0.000 0.941 243 K CB 0.214 32.724 32.500 0.017 0.000 0.719 243 K HN -0.073 nan 8.250 nan 0.000 0.440 244 K N -1.749 118.653 120.400 0.004 0.000 2.520 244 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 244 K C 0.715 177.307 176.600 -0.013 0.000 1.122 244 K CA 0.862 57.150 56.287 0.002 0.000 1.045 244 K CB 1.255 33.756 32.500 0.002 0.000 0.932 244 K HN 0.272 nan 8.250 nan 0.000 0.571 245 G N 0.751 109.542 108.800 -0.014 0.000 2.490 245 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 245 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 245 G C 0.212 175.090 174.900 -0.037 0.000 1.151 245 G CA 0.166 45.249 45.100 -0.028 0.000 0.684 245 G HN 0.895 nan 8.290 nan 0.000 0.518 246 A N -1.030 121.760 122.820 -0.051 0.000 2.569 246 A HA 0.950 5.270 4.320 -0.000 0.000 0.290 246 A C -0.180 177.437 177.584 0.054 0.000 1.136 246 A CA 0.847 52.881 52.037 -0.004 0.000 0.710 246 A CB 1.445 20.378 19.000 -0.112 0.000 1.303 246 A HN 1.833 nan 8.150 nan 0.000 0.413 247 T N -1.015 113.586 114.554 0.078 0.000 2.807 247 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 247 T C -0.323 174.434 174.700 0.095 0.000 0.993 247 T CA 0.243 62.321 62.100 -0.037 0.000 0.970 247 T CB 0.663 69.506 68.868 -0.043 0.000 0.950 247 T HN 1.524 nan 8.240 nan 0.000 0.441 248 Y N 1.790 122.009 120.300 -0.136 0.000 2.633 248 Y HA 0.323 4.873 4.550 -0.000 0.000 0.298 248 Y C 0.849 176.703 175.900 -0.077 0.000 0.951 248 Y CA -0.640 57.389 58.100 -0.117 0.000 1.079 248 Y CB -0.218 38.158 38.460 -0.141 0.000 1.430 248 Y HN 0.516 nan 8.280 nan 0.000 0.590 249 Y N 1.869 122.087 120.300 -0.137 0.000 2.314 249 Y HA 0.289 4.839 4.550 -0.000 0.000 0.294 249 Y C 2.494 178.385 175.900 -0.014 0.000 1.119 249 Y CA 1.410 59.485 58.100 -0.042 0.000 1.179 249 Y CB -0.610 37.772 38.460 -0.130 0.000 1.025 249 Y HN 0.309 nan 8.280 nan 0.000 0.541 250 G N -0.224 108.634 108.800 0.096 0.000 2.396 250 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 250 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 250 G C 1.688 176.626 174.900 0.063 0.000 1.166 250 G CA 0.741 45.871 45.100 0.051 0.000 0.793 250 G HN 0.250 nan 8.290 nan 0.000 0.533 251 I N 2.322 122.927 120.570 0.059 0.000 2.118 251 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 251 I C 3.033 179.204 176.117 0.089 0.000 1.070 251 I CA 1.306 62.633 61.300 0.046 0.000 1.327 251 I CB -0.989 37.034 38.000 0.039 0.000 1.034 251 I HN 0.221 nan 8.210 nan 0.000 0.405 252 A N 0.423 123.336 122.820 0.155 0.000 1.915 252 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 252 A C 2.247 179.964 177.584 0.222 0.000 1.198 252 A CA 2.723 54.904 52.037 0.241 0.000 0.647 252 A CB -0.713 18.463 19.000 0.294 0.000 0.825 252 A HN 0.514 nan 8.150 nan 0.000 0.456 253 M N -1.020 118.671 119.600 0.152 0.000 2.175 253 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 253 M C 2.226 178.582 176.300 0.093 0.000 1.063 253 M CA 1.468 56.831 55.300 0.105 0.000 1.119 253 M CB -1.793 30.847 32.600 0.067 0.000 1.377 253 M HN 0.492 nan 8.290 nan 0.000 0.415 254 G N -0.840 108.009 108.800 0.083 0.000 2.603 254 G HA2 0.044 4.004 3.960 -0.000 0.000 0.214 254 G HA3 0.044 4.004 3.960 -0.000 0.000 0.214 254 G C 1.537 176.475 174.900 0.063 0.000 1.140 254 G CA 0.029 45.167 45.100 0.062 0.000 0.800 254 G HN 0.240 nan 8.290 nan 0.000 0.533 255 L N 1.578 122.852 121.223 0.085 0.000 1.973 255 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 255 L C 3.204 180.193 176.870 0.198 0.000 1.073 255 L CA 1.985 56.863 54.840 0.064 0.000 0.746 255 L CB -0.981 41.059 42.059 -0.032 0.000 0.891 255 L HN 0.231 nan 8.230 nan 0.000 0.433 256 A N -0.807 122.200 122.820 0.310 0.000 1.917 256 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 256 A C 2.418 180.062 177.584 0.100 0.000 1.182 256 A CA 2.066 54.228 52.037 0.207 0.000 0.633 256 A CB -0.588 18.476 19.000 0.106 0.000 0.819 256 A HN 0.379 nan 8.150 nan 0.000 0.448 257 R N -0.021 120.531 120.500 0.088 0.000 2.096 257 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 257 R C 1.751 178.084 176.300 0.055 0.000 1.127 257 R CA 2.021 58.160 56.100 0.064 0.000 0.968 257 R CB -1.207 29.133 30.300 0.065 0.000 0.861 257 R HN 0.305 nan 8.270 nan 0.000 0.440 258 V N -0.013 119.937 119.914 0.059 0.000 2.453 258 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 258 V C 2.013 178.128 176.094 0.035 0.000 1.048 258 V CA 2.165 64.491 62.300 0.044 0.000 1.049 258 V CB -0.707 31.138 31.823 0.036 0.000 0.672 258 V HN 0.383 nan 8.190 nan 0.000 0.457 259 T N 1.387 115.973 114.554 0.054 0.000 2.652 259 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 259 T C 1.879 176.531 174.700 -0.081 0.000 1.039 259 T CA 2.126 64.241 62.100 0.025 0.000 1.153 259 T CB -0.317 68.605 68.868 0.091 0.000 0.863 259 T HN 0.632 nan 8.240 nan 0.000 0.428 260 R N 1.573 122.014 120.500 -0.098 0.000 2.235 260 R HA 0.343 4.683 4.340 -0.000 0.000 0.213 260 R C 2.583 178.830 176.300 -0.089 0.000 1.059 260 R CA 0.824 56.784 56.100 -0.234 0.000 0.997 260 R CB -0.454 29.788 30.300 -0.097 0.000 0.884 260 R HN 0.332 nan 8.270 nan 0.000 0.462 261 A N 2.294 125.109 122.820 -0.010 0.000 1.877 261 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 261 A C 2.164 179.756 177.584 0.013 0.000 1.186 261 A CA 1.113 53.167 52.037 0.029 0.000 0.620 261 A CB -0.424 18.597 19.000 0.035 0.000 0.822 261 A HN 0.213 nan 8.150 nan 0.000 0.443 262 I N -0.229 120.333 120.570 -0.013 0.000 2.072 262 I HA -0.272 3.898 4.170 -0.000 0.000 0.235 262 I C 2.368 178.463 176.117 -0.036 0.000 1.058 262 I CA 1.386 62.678 61.300 -0.012 0.000 1.320 262 I CB -0.569 37.429 38.000 -0.003 0.000 1.047 262 I HN 0.257 nan 8.210 nan 0.000 0.397 263 L N -0.122 121.029 121.223 -0.120 0.000 2.189 263 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 263 L C 1.219 178.053 176.870 -0.061 0.000 1.097 263 L CA 1.617 56.362 54.840 -0.158 0.000 0.764 263 L CB -0.852 41.023 42.059 -0.307 0.000 0.900 263 L HN 0.467 nan 8.230 nan 0.000 0.436 264 H N -1.301 117.780 119.070 0.018 0.000 2.472 264 H HA 0.112 4.668 4.556 -0.000 0.000 0.287 264 H C 0.384 175.721 175.328 0.013 0.000 1.112 264 H CA -0.400 55.656 56.048 0.014 0.000 1.021 264 H CB -0.075 29.694 29.762 0.013 0.000 1.635 264 H HN 0.221 nan 8.280 nan 0.000 0.559 265 N N 2.161 120.927 118.700 0.109 0.000 2.730 265 N HA -0.273 4.467 4.740 -0.000 0.000 0.266 265 N C 0.911 176.459 175.510 0.064 0.000 0.949 265 N CA 0.186 53.276 53.050 0.065 0.000 0.829 265 N CB -0.194 38.324 38.487 0.051 0.000 0.916 265 N HN 0.671 nan 8.380 nan 0.000 0.558 266 E N 0.597 120.841 120.200 0.073 0.000 2.152 266 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 266 E C 0.022 176.648 176.600 0.044 0.000 0.983 266 E CA 0.971 57.410 56.400 0.065 0.000 0.818 266 E CB -0.031 29.715 29.700 0.076 0.000 0.758 266 E HN 0.695 nan 8.360 nan 0.000 0.467 267 N N -0.415 118.307 118.700 0.036 0.000 2.756 267 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 267 N C -1.148 174.381 175.510 0.031 0.000 1.062 267 N CA 0.034 53.101 53.050 0.028 0.000 0.696 267 N CB -0.852 37.648 38.487 0.022 0.000 0.946 267 N HN 0.214 nan 8.380 nan 0.000 0.548 268 A N 0.245 123.087 122.820 0.038 0.000 2.316 268 A HA 0.669 4.989 4.320 -0.000 0.000 0.284 268 A C 0.336 177.946 177.584 0.043 0.000 1.115 268 A CA -0.330 51.733 52.037 0.044 0.000 0.812 268 A CB 0.635 19.665 19.000 0.051 0.000 1.064 268 A HN 0.342 nan 8.150 nan 0.000 0.489 269 I N 2.369 122.973 120.570 0.056 0.000 2.307 269 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 269 I C -0.647 175.510 176.117 0.067 0.000 1.021 269 I CA 0.276 61.614 61.300 0.063 0.000 1.224 269 I CB 0.535 38.595 38.000 0.101 0.000 1.376 269 I HN 0.476 nan 8.210 nan 0.000 0.470 270 L N 5.065 126.296 121.223 0.014 0.000 2.371 270 L HA 0.546 4.886 4.340 -0.000 0.000 0.262 270 L C -0.086 176.721 176.870 -0.105 0.000 1.006 270 L CA -0.802 54.036 54.840 -0.004 0.000 0.818 270 L CB 2.500 44.572 42.059 0.022 0.000 1.354 270 L HN 0.452 nan 8.230 nan 0.000 0.415 271 T N -0.060 114.414 114.554 -0.133 0.000 2.910 271 T HA 0.556 4.906 4.350 -0.000 0.000 0.323 271 T C -0.218 174.433 174.700 -0.082 0.000 1.091 271 T CA -0.639 61.336 62.100 -0.208 0.000 0.960 271 T CB 0.304 68.971 68.868 -0.336 0.000 1.024 271 T HN 0.392 nan 8.240 nan 0.000 0.509 272 V N -0.058 119.822 119.914 -0.056 0.000 3.166 272 V HA 0.748 4.868 4.120 -0.000 0.000 0.317 272 V C 0.159 176.264 176.094 0.019 0.000 1.136 272 V CA -1.225 61.071 62.300 -0.007 0.000 1.035 272 V CB 1.683 33.514 31.823 0.014 0.000 1.110 272 V HN 0.610 nan 8.190 nan 0.000 0.450 273 S N 1.874 117.614 115.700 0.066 0.000 2.498 273 S HA 0.665 5.135 4.470 -0.000 0.000 0.314 273 S C 0.188 174.905 174.600 0.195 0.000 1.141 273 S CA 0.201 58.486 58.200 0.141 0.000 1.087 273 S CB -0.371 62.951 63.200 0.204 0.000 1.178 273 S HN 1.312 nan 8.310 nan 0.000 0.533 274 A N 3.206 126.071 122.820 0.074 0.000 2.311 274 A HA 0.702 5.022 4.320 -0.000 0.000 0.334 274 A C -0.920 176.485 177.584 -0.297 0.000 1.139 274 A CA -0.668 51.346 52.037 -0.038 0.000 0.830 274 A CB 0.634 19.622 19.000 -0.020 0.000 1.234 274 A HN 0.702 nan 8.150 nan 0.000 0.483 275 Y N 0.998 120.906 120.300 -0.653 0.000 2.310 275 Y HA 0.608 5.158 4.550 -0.000 0.000 0.326 275 Y C -0.739 174.910 175.900 -0.418 0.000 1.151 275 Y CA -0.532 57.016 58.100 -0.921 0.000 1.195 275 Y CB 0.858 38.450 38.460 -1.448 0.000 1.210 275 Y HN 0.527 nan 8.280 nan 0.000 0.483 276 L N 5.739 126.438 121.223 -0.872 0.000 2.313 276 L HA 0.307 4.647 4.340 -0.000 0.000 0.283 276 L C -1.151 175.406 176.870 -0.520 0.000 1.013 276 L CA -0.557 53.995 54.840 -0.480 0.000 0.816 276 L CB 1.530 43.438 42.059 -0.251 0.000 1.236 276 L HN 0.672 nan 8.230 nan 0.000 0.419 277 D N 2.252 122.545 120.400 -0.179 0.000 2.513 277 D HA 0.410 5.050 4.640 -0.000 0.000 0.295 277 D C 0.728 177.022 176.300 -0.010 0.000 1.202 277 D CA 0.558 54.517 54.000 -0.069 0.000 0.849 277 D CB 0.819 41.651 40.800 0.052 0.000 1.116 277 D HN 0.729 nan 8.370 nan 0.000 0.502 278 G N 1.317 110.108 108.800 -0.015 0.000 2.159 278 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 278 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 278 G C 1.107 176.025 174.900 0.031 0.000 0.977 278 G CA 0.322 45.432 45.100 0.017 0.000 0.652 278 G HN 0.468 nan 8.290 nan 0.000 0.531 279 L N -0.945 120.307 121.223 0.047 0.000 2.187 279 L HA 0.164 4.504 4.340 -0.000 0.000 0.213 279 L C 1.449 178.301 176.870 -0.029 0.000 1.100 279 L CA 1.667 56.524 54.840 0.029 0.000 0.765 279 L CB -0.395 41.725 42.059 0.102 0.000 0.904 279 L HN 0.460 nan 8.230 nan 0.000 0.437 280 Y N -1.376 118.952 120.300 0.046 0.000 2.666 280 Y HA 0.444 4.993 4.550 -0.000 0.000 0.264 280 Y C 1.288 177.270 175.900 0.136 0.000 1.054 280 Y CA -0.161 57.977 58.100 0.064 0.000 1.121 280 Y CB 0.375 38.863 38.460 0.047 0.000 1.190 280 Y HN 0.067 nan 8.280 nan 0.000 0.587 281 G N 0.647 109.531 108.800 0.141 0.000 2.221 281 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.265 281 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.265 281 G C -0.330 174.632 174.900 0.104 0.000 1.041 281 G CA 0.203 45.352 45.100 0.082 0.000 0.807 281 G HN 0.257 nan 8.290 nan 0.000 0.502 282 E N -0.605 119.677 120.200 0.136 0.000 2.314 282 E HA 0.653 5.003 4.350 -0.000 0.000 0.272 282 E C 0.292 176.902 176.600 0.017 0.000 0.884 282 E CA -0.808 55.650 56.400 0.096 0.000 0.753 282 E CB 1.909 31.701 29.700 0.154 0.000 1.213 282 E HN 0.708 nan 8.360 nan 0.000 0.432 283 R N -0.585 119.900 120.500 -0.025 0.000 2.836 283 R HA 0.528 4.868 4.340 -0.000 0.000 0.269 283 R C -0.867 175.364 176.300 -0.115 0.000 1.010 283 R CA -0.992 55.053 56.100 -0.091 0.000 0.930 283 R CB 0.828 31.115 30.300 -0.021 0.000 1.218 283 R HN 0.400 nan 8.270 nan 0.000 0.473 284 D N -0.264 120.006 120.400 -0.217 0.000 2.697 284 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 284 D C -1.525 174.793 176.300 0.030 0.000 1.167 284 D CA 0.995 54.986 54.000 -0.014 0.000 0.656 284 D CB -0.163 40.803 40.800 0.276 0.000 1.025 284 D HN 0.395 nan 8.370 nan 0.000 0.419 285 V N 1.375 121.115 119.914 -0.290 0.000 2.932 285 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 285 V C -1.389 174.611 176.094 -0.157 0.000 1.147 285 V CA -0.892 61.356 62.300 -0.087 0.000 0.951 285 V CB 1.761 33.510 31.823 -0.123 0.000 1.031 285 V HN 0.105 nan 8.190 nan 0.000 0.426 286 Y N 6.385 126.728 120.300 0.073 0.000 2.504 286 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 286 Y C 0.178 176.087 175.900 0.014 0.000 0.974 286 Y CA -0.045 58.111 58.100 0.093 0.000 1.232 286 Y CB 1.348 39.941 38.460 0.223 0.000 1.108 286 Y HN 0.553 nan 8.280 nan 0.000 0.509 287 I N 1.156 121.752 120.570 0.043 0.000 2.969 287 I HA 0.576 4.746 4.170 -0.000 0.000 0.307 287 I C 0.196 176.331 176.117 0.031 0.000 1.149 287 I CA -1.118 60.194 61.300 0.020 0.000 1.008 287 I CB 2.003 39.957 38.000 -0.077 0.000 1.232 287 I HN 0.634 nan 8.210 nan 0.000 0.435 288 G N 4.981 113.800 108.800 0.032 0.000 2.404 288 G HA2 0.408 4.368 3.960 -0.000 0.000 0.289 288 G HA3 0.408 4.368 3.960 -0.000 0.000 0.289 288 G C -0.926 173.948 174.900 -0.043 0.000 1.074 288 G CA 0.045 45.150 45.100 0.008 0.000 1.210 288 G HN 0.372 nan 8.290 nan 0.000 0.434 289 V N 5.144 124.998 119.914 -0.101 0.000 2.971 289 V HA 0.609 4.729 4.120 -0.000 0.000 0.309 289 V C -2.280 173.692 176.094 -0.203 0.000 1.130 289 V CA -2.170 60.007 62.300 -0.206 0.000 0.964 289 V CB 3.162 34.837 31.823 -0.246 0.000 1.029 289 V HN 0.584 nan 8.190 nan 0.000 0.427 290 P HA 0.236 nan 4.420 nan 0.000 0.260 290 P C -0.863 176.379 177.300 -0.097 0.000 1.185 290 P CA 0.475 63.389 63.100 -0.310 0.000 0.763 290 P CB 0.596 32.087 31.700 -0.348 0.000 0.776 291 A N 3.836 126.615 122.820 -0.069 0.000 2.515 291 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 291 A C -0.784 176.800 177.584 -0.000 0.000 1.094 291 A CA -0.700 51.328 52.037 -0.014 0.000 0.718 291 A CB 1.619 20.615 19.000 -0.008 0.000 1.307 291 A HN 0.262 nan 8.150 nan 0.000 0.408 292 V N 2.525 122.446 119.914 0.011 0.000 2.383 292 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 292 V C -0.441 175.662 176.094 0.015 0.000 1.036 292 V CA -0.502 61.808 62.300 0.017 0.000 0.889 292 V CB 0.565 32.399 31.823 0.017 0.000 0.985 292 V HN 0.590 nan 8.190 nan 0.000 0.459 293 I N 5.224 125.806 120.570 0.020 0.000 2.498 293 I HA 0.559 4.729 4.170 -0.000 0.000 0.301 293 I C 0.320 176.451 176.117 0.023 0.000 0.984 293 I CA -0.411 60.902 61.300 0.021 0.000 1.204 293 I CB 1.127 39.142 38.000 0.026 0.000 1.362 293 I HN 1.023 nan 8.210 nan 0.000 0.471 294 N N 3.636 122.348 118.700 0.020 0.000 3.449 294 N HA 0.330 5.070 4.740 -0.000 0.000 0.312 294 N C 0.293 175.815 175.510 0.019 0.000 1.582 294 N CA -0.752 52.311 53.050 0.022 0.000 0.850 294 N CB 1.300 39.798 38.487 0.019 0.000 1.822 294 N HN 0.252 nan 8.380 nan 0.000 0.577 295 R N -0.111 120.401 120.500 0.020 0.000 2.285 295 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 295 R C -0.005 176.302 176.300 0.011 0.000 1.068 295 R CA 0.888 56.998 56.100 0.017 0.000 1.004 295 R CB -0.901 29.411 30.300 0.021 0.000 0.873 295 R HN 0.579 nan 8.270 nan 0.000 0.467 296 N N -0.473 118.230 118.700 0.006 0.000 2.273 296 N HA 0.137 4.877 4.740 -0.000 0.000 0.231 296 N C 0.333 175.842 175.510 -0.003 0.000 1.134 296 N CA 0.202 53.250 53.050 -0.003 0.000 0.856 296 N CB 1.168 39.648 38.487 -0.012 0.000 1.068 296 N HN 0.222 nan 8.380 nan 0.000 0.510 297 G N 1.356 110.163 108.800 0.011 0.000 2.525 297 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 297 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 297 G C -0.351 174.553 174.900 0.006 0.000 1.238 297 G CA -0.655 44.458 45.100 0.022 0.000 0.926 297 G HN 0.131 nan 8.290 nan 0.000 0.574 298 I N 1.761 122.330 120.570 -0.002 0.000 2.517 298 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 298 I C 1.806 177.904 176.117 -0.032 0.000 1.106 298 I CA 0.331 61.625 61.300 -0.011 0.000 1.402 298 I CB 1.285 39.282 38.000 -0.005 0.000 1.399 298 I HN 0.643 nan 8.210 nan 0.000 0.535 299 R N 4.543 125.034 120.500 -0.015 0.000 2.127 299 R HA 0.122 4.462 4.340 -0.000 0.000 0.217 299 R C -0.340 175.954 176.300 -0.010 0.000 1.074 299 R CA 0.997 57.088 56.100 -0.015 0.000 0.991 299 R CB 0.444 30.742 30.300 -0.003 0.000 0.895 299 R HN 0.778 nan 8.270 nan 0.000 0.450 300 E N -1.362 118.838 120.200 -0.000 0.000 2.392 300 E HA 0.206 4.556 4.350 -0.000 0.000 0.281 300 E C -1.879 174.734 176.600 0.022 0.000 1.088 300 E CA -0.691 55.716 56.400 0.012 0.000 0.850 300 E CB 2.162 31.870 29.700 0.013 0.000 1.267 300 E HN -0.177 nan 8.360 nan 0.000 0.438 301 V N 2.304 122.241 119.914 0.038 0.000 2.547 301 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 301 V C -0.304 175.826 176.094 0.059 0.000 1.040 301 V CA -0.651 61.683 62.300 0.056 0.000 0.913 301 V CB 1.352 33.225 31.823 0.083 0.000 0.992 301 V HN 0.510 nan 8.190 nan 0.000 0.449 302 I N 3.715 124.329 120.570 0.073 0.000 2.336 302 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 302 I C 0.256 176.437 176.117 0.107 0.000 0.991 302 I CA -0.180 61.160 61.300 0.067 0.000 1.227 302 I CB 1.415 39.458 38.000 0.072 0.000 1.366 302 I HN 0.673 nan 8.210 nan 0.000 0.466 303 E N 8.094 128.272 120.200 -0.037 0.000 2.028 303 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 303 E C -0.225 176.279 176.600 -0.159 0.000 0.962 303 E CA -0.530 55.685 56.400 -0.307 0.000 0.784 303 E CB 0.891 30.244 29.700 -0.579 0.000 1.114 303 E HN 0.617 nan 8.360 nan 0.000 0.414 304 I N 0.259 120.838 120.570 0.014 0.000 3.079 304 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 304 I C 0.023 176.149 176.117 0.014 0.000 1.094 304 I CA -0.573 60.769 61.300 0.069 0.000 1.295 304 I CB 0.771 38.889 38.000 0.196 0.000 1.443 304 I HN 0.294 nan 8.210 nan 0.000 0.607 305 E N 3.531 123.754 120.200 0.039 0.000 2.194 305 E HA 0.424 4.774 4.350 -0.000 0.000 0.284 305 E C -1.126 175.505 176.600 0.051 0.000 1.035 305 E CA -0.460 55.956 56.400 0.026 0.000 0.836 305 E CB 1.439 31.158 29.700 0.031 0.000 1.070 305 E HN 0.445 nan 8.360 nan 0.000 0.401 306 L N 3.928 125.177 121.223 0.043 0.000 2.329 306 L HA 0.269 4.608 4.340 -0.000 0.000 0.279 306 L C 0.422 177.325 176.870 0.054 0.000 1.014 306 L CA -1.177 53.698 54.840 0.058 0.000 0.814 306 L CB 1.221 43.319 42.059 0.066 0.000 1.257 306 L HN 0.558 nan 8.230 nan 0.000 0.424 307 N N 0.723 119.459 118.700 0.060 0.000 2.235 307 N HA -0.055 4.685 4.740 -0.000 0.000 0.231 307 N C 0.324 175.867 175.510 0.056 0.000 1.330 307 N CA -0.174 52.908 53.050 0.053 0.000 0.898 307 N CB 0.430 38.950 38.487 0.055 0.000 1.151 307 N HN 0.467 nan 8.380 nan 0.000 0.472 308 D N -1.314 119.115 120.400 0.048 0.000 2.144 308 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 308 D C 0.931 177.270 176.300 0.064 0.000 0.978 308 D CA 1.193 55.224 54.000 0.052 0.000 0.833 308 D CB -0.312 40.511 40.800 0.038 0.000 0.961 308 D HN 0.737 nan 8.370 nan 0.000 0.470 309 D N 0.817 121.252 120.400 0.058 0.000 2.178 309 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 309 D C 1.759 178.107 176.300 0.080 0.000 0.980 309 D CA 1.092 55.129 54.000 0.060 0.000 0.842 309 D CB 0.203 41.033 40.800 0.049 0.000 0.948 309 D HN 0.182 nan 8.370 nan 0.000 0.472 310 E N -0.127 120.125 120.200 0.086 0.000 2.051 310 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 310 E C 2.113 178.809 176.600 0.160 0.000 0.979 310 E CA 0.594 57.055 56.400 0.102 0.000 0.803 310 E CB 0.073 29.820 29.700 0.078 0.000 0.761 310 E HN 0.193 nan 8.360 nan 0.000 0.451 311 K N 0.810 121.300 120.400 0.149 0.000 2.097 311 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 311 K C 1.947 178.705 176.600 0.264 0.000 1.052 311 K CA 1.544 57.948 56.287 0.195 0.000 0.932 311 K CB -0.287 32.291 32.500 0.130 0.000 0.716 311 K HN 0.179 nan 8.250 nan 0.000 0.455 312 N N 0.482 119.301 118.700 0.199 0.000 2.051 312 N HA -0.138 4.602 4.740 -0.000 0.000 0.192 312 N C 1.892 177.536 175.510 0.224 0.000 1.049 312 N CA 1.265 54.438 53.050 0.205 0.000 0.845 312 N CB -0.027 38.533 38.487 0.122 0.000 1.031 312 N HN 0.244 nan 8.380 nan 0.000 0.425 313 R N 0.304 120.910 120.500 0.176 0.000 2.105 313 R HA -0.135 4.204 4.340 -0.000 0.000 0.239 313 R C 2.125 178.526 176.300 0.167 0.000 1.135 313 R CA 0.980 57.188 56.100 0.180 0.000 0.967 313 R CB -0.853 29.522 30.300 0.124 0.000 0.861 313 R HN 0.222 nan 8.270 nan 0.000 0.442 314 F N 2.376 122.367 119.950 0.068 0.000 2.021 314 F HA -0.370 4.157 4.527 -0.000 0.000 0.297 314 F C 2.588 178.402 175.800 0.024 0.000 1.152 314 F CA 2.305 60.320 58.000 0.025 0.000 1.201 314 F CB -1.047 37.977 39.000 0.041 0.000 0.951 314 F HN 0.121 nan 8.300 nan 0.000 0.504 315 H N -1.077 117.991 119.070 -0.003 0.000 2.437 315 H HA -0.285 4.271 4.556 -0.000 0.000 0.296 315 H C 2.232 177.505 175.328 -0.091 0.000 1.121 315 H CA 2.488 58.493 56.048 -0.071 0.000 1.255 315 H CB -0.906 28.913 29.762 0.096 0.000 1.366 315 H HN 0.622 nan 8.280 nan 0.000 0.512 316 H N -0.707 118.101 119.070 -0.437 0.000 2.357 316 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 316 H C 2.501 177.614 175.328 -0.358 0.000 1.082 316 H CA 1.909 57.708 56.048 -0.416 0.000 1.342 316 H CB -0.645 29.015 29.762 -0.171 0.000 1.389 316 H HN 0.309 nan 8.280 nan 0.000 0.511 317 S N -0.581 114.786 115.700 -0.554 0.000 2.348 317 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 317 S C 2.397 176.692 174.600 -0.509 0.000 1.033 317 S CA 1.229 59.099 58.200 -0.550 0.000 1.010 317 S CB -0.812 62.155 63.200 -0.388 0.000 0.891 317 S HN 0.677 nan 8.310 nan 0.000 0.442 318 A N 1.352 123.827 122.820 -0.576 0.000 1.902 318 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 318 A C 2.384 179.776 177.584 -0.320 0.000 1.181 318 A CA 1.888 53.659 52.037 -0.443 0.000 0.623 318 A CB -1.333 17.401 19.000 -0.443 0.000 0.818 318 A HN 0.663 nan 8.150 nan 0.000 0.443 319 A N -0.571 122.010 122.820 -0.397 0.000 1.849 319 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 319 A C 2.314 179.751 177.584 -0.245 0.000 1.202 319 A CA 2.651 54.516 52.037 -0.287 0.000 0.629 319 A CB -1.659 17.128 19.000 -0.355 0.000 0.834 319 A HN 0.455 nan 8.150 nan 0.000 0.447 320 T N 0.770 115.123 114.554 -0.335 0.000 2.624 320 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 320 T C 1.800 176.370 174.700 -0.217 0.000 1.050 320 T CA 1.827 63.756 62.100 -0.286 0.000 1.163 320 T CB -0.613 68.022 68.868 -0.388 0.000 0.861 320 T HN 0.364 nan 8.240 nan 0.000 0.443 321 L N 0.440 121.525 121.223 -0.229 0.000 2.046 321 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 321 L C 2.799 179.570 176.870 -0.164 0.000 1.077 321 L CA 1.445 56.176 54.840 -0.182 0.000 0.747 321 L CB -0.556 41.399 42.059 -0.174 0.000 0.896 321 L HN 0.280 nan 8.230 nan 0.000 0.432 322 K N -0.044 120.263 120.400 -0.155 0.000 2.059 322 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 322 K C 2.214 178.747 176.600 -0.112 0.000 1.050 322 K CA 1.888 58.100 56.287 -0.124 0.000 0.927 322 K CB -0.312 32.136 32.500 -0.087 0.000 0.714 322 K HN 0.307 nan 8.250 nan 0.000 0.447 323 S N 1.248 116.885 115.700 -0.105 0.000 2.363 323 S HA -0.144 4.326 4.470 -0.000 0.000 0.218 323 S C 2.281 176.815 174.600 -0.111 0.000 1.035 323 S CA 1.592 59.739 58.200 -0.090 0.000 1.043 323 S CB -0.741 62.411 63.200 -0.081 0.000 0.986 323 S HN 0.046 nan 8.310 nan 0.000 0.423 324 V N 3.001 122.837 119.914 -0.130 0.000 2.252 324 V HA -0.296 3.824 4.120 -0.000 0.000 0.255 324 V C 2.287 178.258 176.094 -0.205 0.000 1.071 324 V CA 1.995 64.200 62.300 -0.158 0.000 1.050 324 V CB -1.195 30.526 31.823 -0.171 0.000 0.654 324 V HN 0.376 nan 8.190 nan 0.000 0.448 325 L N -0.413 120.682 121.223 -0.214 0.000 1.952 325 L HA -0.334 4.006 4.340 -0.000 0.000 0.231 325 L C 2.786 179.576 176.870 -0.134 0.000 1.088 325 L CA 2.227 56.924 54.840 -0.239 0.000 0.802 325 L CB -1.197 40.713 42.059 -0.247 0.000 0.903 325 L HN 0.434 nan 8.230 nan 0.000 0.439 326 A N 1.040 123.827 122.820 -0.056 0.000 1.879 326 A HA -0.337 3.983 4.320 -0.000 0.000 0.222 326 A C 2.016 179.597 177.584 -0.006 0.000 1.368 326 A CA 3.129 55.169 52.037 0.005 0.000 0.707 326 A CB -1.063 17.930 19.000 -0.013 0.000 0.846 326 A HN 0.670 nan 8.150 nan 0.000 0.468 327 R N -0.366 120.103 120.500 -0.052 0.000 2.346 327 R HA 0.404 4.744 4.340 -0.000 0.000 0.199 327 R C 0.617 176.859 176.300 -0.098 0.000 1.015 327 R CA 1.168 57.235 56.100 -0.054 0.000 1.058 327 R CB -0.427 29.840 30.300 -0.054 0.000 0.921 327 R HN 0.467 nan 8.270 nan 0.000 0.475 328 A N 0.305 123.014 122.820 -0.186 0.000 2.663 328 A HA 0.338 4.658 4.320 -0.000 0.000 0.273 328 A C -1.006 176.266 177.584 -0.519 0.000 0.932 328 A CA -0.652 51.211 52.037 -0.290 0.000 1.055 328 A CB 0.051 18.864 19.000 -0.311 0.000 1.206 328 A HN 0.230 nan 8.150 nan 0.000 0.485 329 F N 2.055 122.021 119.950 0.026 0.000 2.423 329 F HA 0.462 4.989 4.527 -0.000 0.000 0.356 329 F C 1.254 177.123 175.800 0.115 0.000 1.170 329 F CA 0.925 58.972 58.000 0.078 0.000 1.163 329 F CB 0.113 39.168 39.000 0.092 0.000 1.318 329 F HN 0.529 nan 8.300 nan 0.000 0.569 330 T N 0.000 114.850 114.554 0.494 0.000 3.816 330 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 330 T CA 0.000 62.363 62.100 0.439 0.000 1.349 330 T CB 0.000 69.205 68.868 0.562 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658