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 3fa3_1_P DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 M N 0.390 119.998 119.600 0.014 0.000 2.036 3 M HA 0.619 5.099 4.480 0.000 0.000 0.337 3 M C -0.248 176.062 176.300 0.018 0.000 1.012 3 M CA -0.909 54.399 55.300 0.014 0.000 0.962 3 M CB 1.512 34.120 32.600 0.013 0.000 1.423 3 M HN 0.155 nan 8.290 nan 0.000 0.405 4 V N 2.687 122.612 119.914 0.018 0.000 3.441 4 V HA 0.612 4.732 4.120 0.000 0.000 0.300 4 V C 0.063 176.172 176.094 0.024 0.000 1.091 4 V CA 0.522 62.835 62.300 0.021 0.000 1.099 4 V CB 1.891 33.726 31.823 0.020 0.000 1.138 4 V HN 1.020 nan 8.190 nan 0.000 0.471 5 T N 1.499 116.070 114.554 0.029 0.000 2.889 5 T HA 0.574 4.924 4.350 0.000 0.000 0.315 5 T C 0.405 175.128 174.700 0.038 0.000 1.291 5 T CA 0.072 62.193 62.100 0.035 0.000 1.028 5 T CB 1.448 70.342 68.868 0.042 0.000 1.235 5 T HN 1.107 nan 8.240 nan 0.000 0.491 6 A N 2.203 125.048 122.820 0.042 0.000 2.066 6 A HA 0.381 4.701 4.320 0.000 0.000 0.218 6 A C 2.471 180.085 177.584 0.051 0.000 1.157 6 A CA 1.768 53.831 52.037 0.043 0.000 0.670 6 A CB -1.032 17.993 19.000 0.043 0.000 0.804 6 A HN 1.287 nan 8.150 nan 0.000 0.453 7 A N -0.429 122.429 122.820 0.064 0.000 1.986 7 A HA -0.143 4.177 4.320 0.000 0.000 0.220 7 A C 2.258 179.873 177.584 0.052 0.000 1.171 7 A CA 2.446 54.525 52.037 0.070 0.000 0.640 7 A CB -1.032 18.022 19.000 0.090 0.000 0.811 7 A HN 0.457 nan 8.150 nan 0.000 0.451 8 T N 0.171 114.752 114.554 0.045 0.000 2.735 8 T HA -0.090 4.260 4.350 0.000 0.000 0.256 8 T C 2.347 177.066 174.700 0.032 0.000 1.042 8 T CA 1.675 63.798 62.100 0.037 0.000 1.147 8 T CB -0.524 68.364 68.868 0.034 0.000 0.865 8 T HN 0.722 nan 8.240 nan 0.000 0.421 9 S N 2.409 118.128 115.700 0.031 0.000 2.383 9 S HA -0.022 4.448 4.470 0.000 0.000 0.227 9 S C 2.011 176.626 174.600 0.025 0.000 1.026 9 S CA 0.570 58.787 58.200 0.027 0.000 0.981 9 S CB -0.825 62.391 63.200 0.027 0.000 0.818 9 S HN 0.243 nan 8.310 nan 0.000 0.472 10 L N 1.974 123.212 121.223 0.025 0.000 2.129 10 L HA -0.022 4.318 4.340 0.000 0.000 0.212 10 L C 2.519 179.398 176.870 0.014 0.000 1.087 10 L CA 1.752 56.602 54.840 0.017 0.000 0.757 10 L CB -0.536 41.536 42.059 0.020 0.000 0.896 10 L HN 0.312 nan 8.230 nan 0.000 0.434 11 R N -1.015 119.498 120.500 0.022 0.000 2.090 11 R HA -0.095 4.245 4.340 0.000 0.000 0.219 11 R C 2.492 178.807 176.300 0.025 0.000 1.100 11 R CA 0.844 56.958 56.100 0.023 0.000 0.991 11 R CB -0.202 30.116 30.300 0.030 0.000 0.893 11 R HN 0.276 nan 8.270 nan 0.000 0.443 12 R N 0.534 121.050 120.500 0.025 0.000 2.136 12 R HA -0.250 4.090 4.340 0.000 0.000 0.242 12 R C 2.105 178.420 176.300 0.025 0.000 1.131 12 R CA 2.402 58.517 56.100 0.025 0.000 0.937 12 R CB -0.592 29.722 30.300 0.024 0.000 0.863 12 R HN 0.347 nan 8.270 nan 0.000 0.435 13 A N 0.655 123.488 122.820 0.022 0.000 1.903 13 A HA -0.223 4.097 4.320 0.000 0.000 0.219 13 A C 2.286 179.882 177.584 0.021 0.000 1.191 13 A CA 1.933 53.983 52.037 0.021 0.000 0.638 13 A CB -0.829 18.179 19.000 0.014 0.000 0.823 13 A HN 0.422 nan 8.150 nan 0.000 0.451 14 L N -0.929 120.302 121.223 0.014 0.000 2.042 14 L HA -0.249 4.091 4.340 0.000 0.000 0.210 14 L C 2.527 179.417 176.870 0.032 0.000 1.076 14 L CA 1.998 56.846 54.840 0.013 0.000 0.749 14 L CB -0.574 41.488 42.059 0.006 0.000 0.893 14 L HN 0.502 nan 8.230 nan 0.000 0.432 15 E N -1.041 119.182 120.200 0.037 0.000 2.299 15 E HA -0.075 4.275 4.350 0.000 0.000 0.193 15 E C 0.789 177.412 176.600 0.038 0.000 0.998 15 E CA -0.087 56.339 56.400 0.043 0.000 0.851 15 E CB -0.236 29.489 29.700 0.042 0.000 0.795 15 E HN 0.236 nan 8.360 nan 0.000 0.492 16 N N 2.564 121.285 118.700 0.034 0.000 2.423 16 N HA -0.026 4.714 4.740 0.000 0.000 0.275 16 N C -1.586 173.948 175.510 0.041 0.000 1.283 16 N CA -1.221 51.850 53.050 0.035 0.000 0.932 16 N CB 0.846 39.353 38.487 0.034 0.000 1.185 16 N HN -0.066 nan 8.380 nan 0.000 0.483 17 P HA -0.099 nan 4.420 nan 0.000 0.221 17 P C 0.206 177.536 177.300 0.049 0.000 1.145 17 P CA 1.063 64.188 63.100 0.041 0.000 0.795 17 P CB 0.577 32.296 31.700 0.033 0.000 0.775 18 D N -0.183 120.246 120.400 0.049 0.000 2.201 18 D HA -0.027 4.613 4.640 0.000 0.000 0.209 18 D C 0.992 177.345 176.300 0.089 0.000 0.961 18 D CA 0.657 54.690 54.000 0.054 0.000 0.861 18 D CB -0.472 40.352 40.800 0.038 0.000 0.997 18 D HN 0.230 nan 8.370 nan 0.000 0.486 19 S N 0.116 115.870 115.700 0.090 0.000 2.572 19 S HA 0.268 4.738 4.470 0.000 0.000 0.279 19 S C -0.294 174.413 174.600 0.178 0.000 1.341 19 S CA -0.599 57.669 58.200 0.113 0.000 1.043 19 S CB 0.745 63.987 63.200 0.070 0.000 0.887 19 S HN 0.130 nan 8.310 nan 0.000 0.516 20 F N 1.547 121.502 119.950 0.009 0.000 2.574 20 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 20 F C -1.614 174.189 175.800 0.004 0.000 1.130 20 F CA -1.242 56.761 58.000 0.005 0.000 0.936 20 F CB 1.173 40.182 39.000 0.014 0.000 1.219 20 F HN 0.551 nan 8.300 nan 0.000 0.445 21 I N 6.749 126.933 120.570 -0.644 0.000 2.355 21 I HA 0.410 4.580 4.170 0.000 0.000 0.288 21 I C -1.001 174.783 176.117 -0.554 0.000 0.999 21 I CA -0.847 60.210 61.300 -0.405 0.000 1.163 21 I CB 1.733 39.567 38.000 -0.276 0.000 1.316 21 I HN 0.330 nan 8.210 nan 0.000 0.454 22 V N 5.455 125.238 119.914 -0.218 0.000 2.311 22 V HA 0.700 4.820 4.120 0.000 0.000 0.275 22 V C 0.322 176.413 176.094 -0.005 0.000 1.022 22 V CA -0.598 61.654 62.300 -0.080 0.000 0.830 22 V CB 0.989 32.970 31.823 0.264 0.000 1.012 22 V HN 0.797 nan 8.190 nan 0.000 0.452 23 A N 7.770 130.465 122.820 -0.208 0.000 2.431 23 A HA 0.794 5.114 4.320 0.000 0.000 0.318 23 A C -2.594 174.857 177.584 -0.221 0.000 1.330 23 A CA -1.662 50.264 52.037 -0.184 0.000 0.804 23 A CB 0.853 19.758 19.000 -0.158 0.000 1.135 23 A HN 0.569 nan 8.150 nan 0.000 0.483 24 P HA 0.209 nan 4.420 nan 0.000 0.276 24 P C 0.470 177.755 177.300 -0.025 0.000 1.230 24 P CA 0.335 63.321 63.100 -0.189 0.000 0.776 24 P CB 1.210 32.529 31.700 -0.635 0.000 0.888 25 G N 2.552 111.419 108.800 0.112 0.000 2.356 25 G HA2 0.432 4.392 3.960 0.000 0.000 0.273 25 G HA3 0.432 4.392 3.960 0.000 0.000 0.273 25 G C 0.175 175.153 174.900 0.130 0.000 1.213 25 G CA -0.335 44.882 45.100 0.195 0.000 0.955 25 G HN 0.480 nan 8.290 nan 0.000 0.454 26 V N 1.514 121.473 119.914 0.075 0.000 3.096 26 V HA 0.812 4.932 4.120 0.000 0.000 0.319 26 V C 0.280 176.451 176.094 0.128 0.000 1.103 26 V CA -0.892 61.466 62.300 0.098 0.000 1.016 26 V CB 1.693 33.512 31.823 -0.007 0.000 1.090 26 V HN 0.920 nan 8.190 nan 0.000 0.449 27 Y N -0.528 119.756 120.300 -0.026 0.000 2.729 27 Y HA 0.616 5.166 4.550 0.000 0.000 0.266 27 Y C -0.318 175.566 175.900 -0.028 0.000 1.064 27 Y CA -0.229 57.856 58.100 -0.025 0.000 1.251 27 Y CB 0.072 38.545 38.460 0.022 0.000 1.379 27 Y HN 0.854 nan 8.280 nan 0.000 0.569 28 D N -1.021 119.151 120.400 -0.381 0.000 2.809 28 D HA 0.179 4.819 4.640 0.000 0.000 0.336 28 D C 1.166 177.319 176.300 -0.245 0.000 1.367 28 D CA -0.139 53.682 54.000 -0.299 0.000 0.815 28 D CB 0.598 41.189 40.800 -0.348 0.000 1.381 28 D HN 0.088 nan 8.370 nan 0.000 0.471 29 G N 0.076 108.774 108.800 -0.170 0.000 2.476 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 29 G C 1.574 176.403 174.900 -0.118 0.000 1.164 29 G CA 1.328 46.358 45.100 -0.116 0.000 0.768 29 G HN 0.391 nan 8.290 nan 0.000 0.560 30 L N 1.075 122.207 121.223 -0.151 0.000 1.994 30 L HA -0.131 4.209 4.340 0.000 0.000 0.208 30 L C 3.438 180.230 176.870 -0.131 0.000 1.071 30 L CA 1.811 56.578 54.840 -0.122 0.000 0.745 30 L CB -0.521 41.466 42.059 -0.120 0.000 0.892 30 L HN 0.493 nan 8.230 nan 0.000 0.431 31 S N -0.126 115.430 115.700 -0.239 0.000 2.382 31 S HA -0.184 4.286 4.470 0.000 0.000 0.228 31 S C 2.093 176.641 174.600 -0.087 0.000 1.027 31 S CA 0.930 59.031 58.200 -0.166 0.000 0.991 31 S CB -0.464 62.555 63.200 -0.301 0.000 0.823 31 S HN 0.380 nan 8.310 nan 0.000 0.469 32 A N 2.832 125.587 122.820 -0.109 0.000 1.877 32 A HA -0.047 4.273 4.320 0.000 0.000 0.216 32 A C 2.404 179.978 177.584 -0.017 0.000 1.186 32 A CA 1.235 53.241 52.037 -0.052 0.000 0.620 32 A CB -0.592 18.372 19.000 -0.061 0.000 0.822 32 A HN 0.411 nan 8.150 nan 0.000 0.443 33 R N -0.344 120.141 120.500 -0.026 0.000 2.080 33 R HA -0.122 4.218 4.340 0.000 0.000 0.236 33 R C 2.184 178.495 176.300 0.018 0.000 1.137 33 R CA 1.553 57.651 56.100 -0.003 0.000 0.943 33 R CB -1.452 28.843 30.300 -0.009 0.000 0.846 33 R HN 0.417 nan 8.270 nan 0.000 0.431 34 V N 1.361 121.285 119.914 0.016 0.000 2.255 34 V HA -0.276 3.844 4.120 0.000 0.000 0.247 34 V C 2.588 178.732 176.094 0.083 0.000 1.051 34 V CA 2.025 64.349 62.300 0.040 0.000 1.018 34 V CB -1.006 30.835 31.823 0.030 0.000 0.641 34 V HN 0.391 nan 8.190 nan 0.000 0.445 35 A N -0.562 122.309 122.820 0.085 0.000 1.948 35 A HA -0.224 4.096 4.320 0.000 0.000 0.220 35 A C 2.085 179.804 177.584 0.225 0.000 1.177 35 A CA 2.083 54.212 52.037 0.153 0.000 0.636 35 A CB -0.541 18.494 19.000 0.057 0.000 0.815 35 A HN 0.433 nan 8.150 nan 0.000 0.449 36 L N -0.291 121.009 121.223 0.129 0.000 2.179 36 L HA -0.007 4.333 4.340 0.000 0.000 0.208 36 L C 2.687 179.607 176.870 0.085 0.000 1.096 36 L CA 1.924 56.831 54.840 0.112 0.000 0.779 36 L CB -0.807 41.291 42.059 0.066 0.000 0.922 36 L HN 0.333 nan 8.230 nan 0.000 0.443 37 S N -0.169 115.573 115.700 0.070 0.000 2.382 37 S HA -0.163 4.307 4.470 0.000 0.000 0.228 37 S C 2.193 176.823 174.600 0.050 0.000 1.027 37 S CA 1.039 59.267 58.200 0.047 0.000 0.991 37 S CB -0.438 62.785 63.200 0.038 0.000 0.823 37 S HN 0.484 nan 8.310 nan 0.000 0.469 38 A N 0.737 123.614 122.820 0.095 0.000 1.940 38 A HA 0.269 4.589 4.320 0.000 0.000 0.219 38 A C 1.932 179.495 177.584 -0.035 0.000 1.176 38 A CA 1.738 53.825 52.037 0.083 0.000 0.631 38 A CB -0.876 18.270 19.000 0.243 0.000 0.814 38 A HN 1.069 nan 8.150 nan 0.000 0.446 39 G N -3.463 105.328 108.800 -0.014 0.000 2.227 39 G HA2 -0.102 3.858 3.960 0.000 0.000 0.168 39 G HA3 -0.102 3.858 3.960 0.000 0.000 0.168 39 G C 0.015 174.828 174.900 -0.145 0.000 1.006 39 G CA -0.255 44.788 45.100 -0.096 0.000 0.684 39 G HN 0.276 nan 8.290 nan 0.000 0.489 40 F N 1.734 121.706 119.950 0.036 0.000 2.602 40 F HA 0.298 4.825 4.527 0.000 0.000 0.367 40 F C 1.208 177.027 175.800 0.031 0.000 1.126 40 F CA 0.512 58.537 58.000 0.042 0.000 1.321 40 F CB 0.673 39.705 39.000 0.053 0.000 1.094 40 F HN -0.068 nan 8.300 nan 0.000 0.594 41 D N 1.936 122.455 120.400 0.199 0.000 2.342 41 D HA 0.359 4.999 4.640 0.000 0.000 0.221 41 D C -0.015 176.355 176.300 0.117 0.000 1.101 41 D CA 0.365 54.436 54.000 0.118 0.000 0.837 41 D CB 0.286 41.129 40.800 0.072 0.000 0.938 41 D HN 0.477 nan 8.370 nan 0.000 0.508 42 A N 0.097 123.014 122.820 0.161 0.000 2.594 42 A HA 0.589 4.909 4.320 0.000 0.000 0.296 42 A C -1.554 176.072 177.584 0.071 0.000 1.056 42 A CA -0.654 51.437 52.037 0.090 0.000 0.693 42 A CB 0.913 19.937 19.000 0.041 0.000 1.278 42 A HN 0.044 nan 8.150 nan 0.000 0.408 43 L N 0.911 122.161 121.223 0.045 0.000 2.333 43 L HA 0.649 4.989 4.340 0.000 0.000 0.263 43 L C -1.049 175.868 176.870 0.079 0.000 1.014 43 L CA -0.897 53.959 54.840 0.026 0.000 0.820 43 L CB 2.128 44.202 42.059 0.025 0.000 1.352 43 L HN 0.850 nan 8.230 nan 0.000 0.421 44 Y N 1.914 122.174 120.300 -0.067 0.000 2.376 44 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 44 Y C -0.446 175.461 175.900 0.011 0.000 0.965 44 Y CA -1.020 57.058 58.100 -0.036 0.000 1.078 44 Y CB 1.864 40.272 38.460 -0.088 0.000 1.193 44 Y HN 0.509 nan 8.280 nan 0.000 0.452 45 M N 6.948 126.289 119.600 -0.431 0.000 2.094 45 M HA 0.174 4.654 4.480 0.000 0.000 0.348 45 M C -0.326 175.432 176.300 -0.903 0.000 1.267 45 M CA -0.283 54.750 55.300 -0.446 0.000 1.125 45 M CB 0.367 32.852 32.600 -0.193 0.000 1.527 45 M HN 0.906 nan 8.290 nan 0.000 0.447 46 T N 3.499 117.654 114.554 -0.665 0.000 2.769 46 T HA 0.224 4.574 4.350 0.000 0.000 0.293 46 T C 1.356 175.988 174.700 -0.113 0.000 0.931 46 T CA 0.392 62.233 62.100 -0.432 0.000 1.139 46 T CB 0.661 69.487 68.868 -0.070 0.000 0.881 46 T HN 0.887 nan 8.240 nan 0.000 0.532 47 G N 3.762 112.558 108.800 -0.008 0.000 2.442 47 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 47 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 47 G C 1.730 176.712 174.900 0.137 0.000 1.141 47 G CA 0.790 45.945 45.100 0.092 0.000 0.763 47 G HN 0.989 nan 8.290 nan 0.000 0.554 48 A N 0.568 123.493 122.820 0.175 0.000 1.930 48 A HA 0.238 4.558 4.320 0.000 0.000 0.217 48 A C 2.632 180.328 177.584 0.187 0.000 1.175 48 A CA 1.931 54.098 52.037 0.217 0.000 0.627 48 A CB -0.711 18.494 19.000 0.342 0.000 0.815 48 A HN 0.502 nan 8.150 nan 0.000 0.443 49 G N -1.823 107.085 108.800 0.180 0.000 2.551 49 G HA2 0.020 3.980 3.960 0.000 0.000 0.216 49 G HA3 0.020 3.980 3.960 0.000 0.000 0.216 49 G C 1.443 176.425 174.900 0.137 0.000 1.137 49 G CA 1.321 46.483 45.100 0.103 0.000 0.798 49 G HN 0.395 nan 8.290 nan 0.000 0.536 50 T N 1.487 116.122 114.554 0.136 0.000 2.821 50 T HA 0.035 4.385 4.350 0.000 0.000 0.267 50 T C 2.791 177.555 174.700 0.106 0.000 1.046 50 T CA 1.345 63.508 62.100 0.106 0.000 1.139 50 T CB -0.207 68.703 68.868 0.069 0.000 0.871 50 T HN 0.335 nan 8.240 nan 0.000 0.454 51 A N 1.073 123.979 122.820 0.143 0.000 1.969 51 A HA 0.223 4.543 4.320 0.000 0.000 0.218 51 A C 2.533 180.200 177.584 0.138 0.000 1.169 51 A CA 1.702 53.847 52.037 0.181 0.000 0.635 51 A CB -0.809 18.288 19.000 0.161 0.000 0.810 51 A HN 0.500 nan 8.150 nan 0.000 0.445 52 A N -1.152 121.720 122.820 0.088 0.000 1.874 52 A HA 0.016 4.336 4.320 0.000 0.000 0.214 52 A C 2.469 180.085 177.584 0.053 0.000 1.189 52 A CA 1.961 54.020 52.037 0.038 0.000 0.615 52 A CB -0.772 18.200 19.000 -0.046 0.000 0.830 52 A HN 0.524 nan 8.150 nan 0.000 0.443 53 S N -0.953 114.807 115.700 0.101 0.000 2.356 53 S HA -0.063 4.407 4.470 0.000 0.000 0.219 53 S C 1.918 176.546 174.600 0.047 0.000 1.036 53 S CA 1.343 59.633 58.200 0.150 0.000 0.965 53 S CB -0.408 63.002 63.200 0.349 0.000 0.864 53 S HN 0.209 nan 8.310 nan 0.000 0.471 54 V N 1.438 121.333 119.914 -0.032 0.000 2.427 54 V HA -0.051 4.069 4.120 0.000 0.000 0.248 54 V C 1.694 177.591 176.094 -0.327 0.000 1.051 54 V CA 1.653 63.825 62.300 -0.214 0.000 1.048 54 V CB -0.523 31.095 31.823 -0.343 0.000 0.666 54 V HN 0.602 nan 8.190 nan 0.000 0.456 55 H N -1.184 117.908 119.070 0.037 0.000 2.893 55 H HA 0.307 4.863 4.556 0.000 0.000 0.270 55 H C 1.788 177.130 175.328 0.024 0.000 1.095 55 H CA 0.566 56.630 56.048 0.027 0.000 1.186 55 H CB 0.474 30.251 29.762 0.025 0.000 1.562 55 H HN 0.434 nan 8.280 nan 0.000 0.536 56 G N 1.764 110.633 108.800 0.116 0.000 2.283 56 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 56 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 56 G C 0.168 175.110 174.900 0.070 0.000 1.029 56 G CA 0.881 46.025 45.100 0.074 0.000 0.840 56 G HN 0.441 nan 8.290 nan 0.000 0.505 57 Q N -1.131 118.724 119.800 0.091 0.000 2.421 57 Q HA 0.782 5.122 4.340 0.000 0.000 0.280 57 Q C 0.296 176.334 176.000 0.063 0.000 1.085 57 Q CA 0.146 55.993 55.803 0.072 0.000 0.807 57 Q CB 1.560 30.347 28.738 0.081 0.000 1.405 57 Q HN 1.073 nan 8.270 nan 0.000 0.419 58 A N 1.184 124.030 122.820 0.044 0.000 2.387 58 A HA 0.183 4.504 4.320 0.000 0.000 0.251 58 A C -0.336 177.291 177.584 0.072 0.000 1.113 58 A CA 0.288 52.353 52.037 0.048 0.000 0.794 58 A CB 0.024 19.045 19.000 0.035 0.000 1.069 58 A HN 0.725 nan 8.150 nan 0.000 0.506 59 D N 0.102 120.555 120.400 0.089 0.000 2.500 59 D HA 0.410 5.050 4.640 0.000 0.000 0.219 59 D C -0.370 175.988 176.300 0.096 0.000 1.137 59 D CA 0.072 54.141 54.000 0.114 0.000 0.946 59 D CB -0.361 40.533 40.800 0.156 0.000 1.022 59 D HN 0.303 nan 8.370 nan 0.000 0.518 60 L N 1.937 123.207 121.223 0.078 0.000 3.358 60 L HA 0.376 4.716 4.340 0.000 0.000 0.301 60 L C 1.359 178.266 176.870 0.062 0.000 1.276 60 L CA -0.269 54.608 54.840 0.061 0.000 1.028 60 L CB 0.838 42.923 42.059 0.043 0.000 1.421 60 L HN 0.481 nan 8.230 nan 0.000 0.604 61 G N 0.433 109.283 108.800 0.084 0.000 2.221 61 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 61 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 61 G C 0.886 175.829 174.900 0.071 0.000 1.041 61 G CA 0.425 45.585 45.100 0.099 0.000 0.807 61 G HN 0.269 nan 8.290 nan 0.000 0.502 62 I N -0.250 120.344 120.570 0.040 0.000 2.439 62 I HA -0.054 4.116 4.170 0.000 0.000 0.251 62 I C 1.969 178.049 176.117 -0.062 0.000 1.139 62 I CA 0.675 61.951 61.300 -0.041 0.000 1.438 62 I CB -1.145 36.806 38.000 -0.082 0.000 1.085 62 I HN 0.347 nan 8.210 nan 0.000 0.427 63 C N 1.877 121.211 119.300 0.057 0.000 2.653 63 C HA 0.230 4.690 4.460 0.000 0.000 0.421 63 C C 1.281 176.303 174.990 0.053 0.000 1.334 63 C CA 0.073 59.164 59.018 0.121 0.000 1.885 63 C CB 0.508 28.360 27.740 0.186 0.000 2.645 63 C HN 0.345 nan 8.230 nan 0.000 0.601 64 T N 1.232 115.783 114.554 -0.004 0.000 2.944 64 T HA 0.270 4.620 4.350 0.000 0.000 0.284 64 T C 1.041 175.515 174.700 -0.377 0.000 1.010 64 T CA -0.654 61.357 62.100 -0.148 0.000 1.025 64 T CB 0.649 69.464 68.868 -0.088 0.000 1.079 64 T HN 0.595 nan 8.240 nan 0.000 0.516 65 L N 3.505 124.283 121.223 -0.741 0.000 2.089 65 L HA -0.141 4.199 4.340 0.000 0.000 0.213 65 L C 1.766 178.445 176.870 -0.318 0.000 1.079 65 L CA 2.142 56.475 54.840 -0.844 0.000 0.758 65 L CB -1.126 40.526 42.059 -0.677 0.000 0.891 65 L HN 0.618 nan 8.230 nan 0.000 0.433 66 N N 0.084 118.666 118.700 -0.197 0.000 2.142 66 N HA -0.151 4.589 4.740 0.000 0.000 0.186 66 N C 1.459 176.911 175.510 -0.097 0.000 1.023 66 N CA 1.614 54.597 53.050 -0.112 0.000 0.852 66 N CB -0.561 37.883 38.487 -0.071 0.000 0.998 66 N HN 0.502 nan 8.380 nan 0.000 0.424 67 D N 0.147 120.501 120.400 -0.076 0.000 2.178 67 D HA -0.068 4.572 4.640 0.000 0.000 0.202 67 D C 1.737 177.995 176.300 -0.070 0.000 0.974 67 D CA 0.782 54.752 54.000 -0.050 0.000 0.841 67 D CB -0.027 40.795 40.800 0.037 0.000 0.953 67 D HN 0.251 nan 8.370 nan 0.000 0.478 68 M N 0.298 119.851 119.600 -0.077 0.000 2.160 68 M HA -0.025 4.455 4.480 0.000 0.000 0.264 68 M C 2.238 178.466 176.300 -0.120 0.000 1.073 68 M CA 0.561 55.843 55.300 -0.031 0.000 1.142 68 M CB -0.544 32.106 32.600 0.084 0.000 1.358 68 M HN -0.055 nan 8.290 nan 0.000 0.422 69 R N 0.954 121.358 120.500 -0.160 0.000 2.091 69 R HA -0.117 4.223 4.340 0.000 0.000 0.238 69 R C 1.829 177.955 176.300 -0.291 0.000 1.136 69 R CA 1.966 57.860 56.100 -0.343 0.000 0.959 69 R CB -0.382 29.805 30.300 -0.187 0.000 0.856 69 R HN 0.340 nan 8.270 nan 0.000 0.437 70 A N 0.798 123.512 122.820 -0.176 0.000 1.897 70 A HA -0.141 4.179 4.320 0.000 0.000 0.215 70 A C 1.983 179.487 177.584 -0.133 0.000 1.181 70 A CA 1.346 53.300 52.037 -0.139 0.000 0.620 70 A CB -0.636 18.303 19.000 -0.101 0.000 0.821 70 A HN 0.428 nan 8.150 nan 0.000 0.443 71 N N 0.611 119.237 118.700 -0.124 0.000 2.104 71 N HA -0.136 4.604 4.740 0.000 0.000 0.190 71 N C 1.765 177.197 175.510 -0.131 0.000 1.024 71 N CA 1.914 54.899 53.050 -0.109 0.000 0.853 71 N CB -0.401 38.037 38.487 -0.082 0.000 1.008 71 N HN 0.374 nan 8.380 nan 0.000 0.424 72 A N 0.451 123.158 122.820 -0.188 0.000 1.908 72 A HA -0.184 4.136 4.320 0.000 0.000 0.218 72 A C 2.163 179.632 177.584 -0.192 0.000 1.181 72 A CA 1.807 53.709 52.037 -0.225 0.000 0.627 72 A CB -0.796 17.945 19.000 -0.432 0.000 0.818 72 A HN 0.563 nan 8.150 nan 0.000 0.445 73 E N -0.482 119.595 120.200 -0.205 0.000 2.072 73 E HA -0.238 4.112 4.350 0.000 0.000 0.191 73 E C 2.028 178.569 176.600 -0.098 0.000 0.985 73 E CA 1.767 58.077 56.400 -0.149 0.000 0.801 73 E CB -0.184 29.432 29.700 -0.141 0.000 0.750 73 E HN 0.758 nan 8.360 nan 0.000 0.452 74 M N -0.397 119.147 119.600 -0.093 0.000 2.236 74 M HA 0.017 4.497 4.480 0.000 0.000 0.266 74 M C 1.812 178.074 176.300 -0.063 0.000 1.070 74 M CA 1.442 56.700 55.300 -0.070 0.000 1.137 74 M CB -0.383 32.177 32.600 -0.066 0.000 1.378 74 M HN 0.033 nan 8.290 nan 0.000 0.426 75 I N 0.652 121.178 120.570 -0.073 0.000 2.226 75 I HA -0.220 3.950 4.170 0.000 0.000 0.245 75 I C 1.930 178.023 176.117 -0.039 0.000 1.100 75 I CA 1.452 62.716 61.300 -0.059 0.000 1.374 75 I CB -0.793 37.167 38.000 -0.067 0.000 1.057 75 I HN 0.398 nan 8.210 nan 0.000 0.413 76 S N 0.489 116.164 115.700 -0.041 0.000 2.481 76 S HA -0.028 4.442 4.470 0.000 0.000 0.231 76 S C 1.408 176.000 174.600 -0.014 0.000 0.996 76 S CA 0.724 58.914 58.200 -0.017 0.000 0.942 76 S CB -0.269 62.921 63.200 -0.016 0.000 0.768 76 S HN 0.468 nan 8.310 nan 0.000 0.520 77 N N 0.456 119.141 118.700 -0.025 0.000 2.205 77 N HA 0.303 5.043 4.740 0.000 0.000 0.201 77 N C 0.961 176.461 175.510 -0.016 0.000 1.128 77 N CA 0.075 53.114 53.050 -0.019 0.000 0.867 77 N CB 0.237 38.709 38.487 -0.025 0.000 0.996 77 N HN 0.346 nan 8.380 nan 0.000 0.503 78 I N -0.174 120.385 120.570 -0.018 0.000 2.163 78 I HA -0.118 4.052 4.170 0.000 0.000 0.240 78 I C 1.054 177.171 176.117 -0.001 0.000 1.081 78 I CA 1.116 62.409 61.300 -0.012 0.000 1.353 78 I CB 0.029 38.020 38.000 -0.015 0.000 1.054 78 I HN -0.109 nan 8.210 nan 0.000 0.407 79 S N 0.158 115.861 115.700 0.006 0.000 2.640 79 S HA 0.370 4.840 4.470 0.000 0.000 0.320 79 S C -1.945 172.664 174.600 0.015 0.000 1.097 79 S CA -1.555 56.653 58.200 0.013 0.000 1.092 79 S CB 1.126 64.340 63.200 0.023 0.000 0.988 79 S HN -0.135 nan 8.310 nan 0.000 0.470 80 P HA -0.005 nan 4.420 nan 0.000 0.219 80 P C 1.257 178.569 177.300 0.021 0.000 1.154 80 P CA 0.663 63.772 63.100 0.015 0.000 0.826 80 P CB -0.050 31.657 31.700 0.011 0.000 0.795 81 S N -2.386 113.327 115.700 0.021 0.000 2.607 81 S HA 0.042 4.512 4.470 0.000 0.000 0.224 81 S C 0.757 175.375 174.600 0.030 0.000 0.969 81 S CA 0.253 58.468 58.200 0.025 0.000 0.927 81 S CB -1.396 61.818 63.200 0.022 0.000 0.772 81 S HN -0.012 nan 8.310 nan 0.000 0.533 82 T N 5.005 119.578 114.554 0.033 0.000 2.749 82 T HA 0.491 4.841 4.350 0.000 0.000 0.287 82 T C -2.911 171.813 174.700 0.041 0.000 0.970 82 T CA -1.474 60.650 62.100 0.041 0.000 0.980 82 T CB 1.456 70.353 68.868 0.049 0.000 0.924 82 T HN 0.136 nan 8.240 nan 0.000 0.456 83 P HA 0.360 nan 4.420 nan 0.000 0.281 83 P C -0.885 176.446 177.300 0.051 0.000 1.252 83 P CA -0.441 62.686 63.100 0.045 0.000 0.778 83 P CB 0.659 32.382 31.700 0.038 0.000 0.895 84 V N 5.377 125.327 119.914 0.061 0.000 2.483 84 V HA 0.413 4.533 4.120 0.000 0.000 0.295 84 V C 0.321 176.484 176.094 0.114 0.000 1.035 84 V CA -0.564 61.778 62.300 0.070 0.000 0.896 84 V CB 1.519 33.369 31.823 0.045 0.000 0.986 84 V HN 0.391 nan 8.190 nan 0.000 0.447 85 I N 3.920 124.579 120.570 0.148 0.000 2.389 85 I HA 0.726 4.896 4.170 0.000 0.000 0.288 85 I C 0.053 176.349 176.117 0.298 0.000 0.999 85 I CA -0.479 60.956 61.300 0.226 0.000 1.129 85 I CB 1.772 39.892 38.000 0.201 0.000 1.288 85 I HN 0.665 nan 8.210 nan 0.000 0.444 86 A N 4.906 127.922 122.820 0.328 0.000 2.335 86 A HA 0.412 4.732 4.320 0.000 0.000 0.304 86 A C -0.455 177.282 177.584 0.256 0.000 1.118 86 A CA -0.633 51.555 52.037 0.252 0.000 0.757 86 A CB 0.966 20.132 19.000 0.277 0.000 1.188 86 A HN 0.683 nan 8.150 nan 0.000 0.460 87 D N 1.369 121.803 120.400 0.057 0.000 2.505 87 D HA 0.188 4.828 4.640 0.000 0.000 0.229 87 D C 0.724 176.995 176.300 -0.049 0.000 1.215 87 D CA 1.700 55.547 54.000 -0.255 0.000 0.880 87 D CB 0.549 41.300 40.800 -0.081 0.000 1.228 87 D HN 0.927 nan 8.370 nan 0.000 0.497 88 A N 2.493 125.206 122.820 -0.177 0.000 2.716 88 A HA 0.138 4.458 4.320 0.000 0.000 0.197 88 A C 0.524 177.951 177.584 -0.261 0.000 1.118 88 A CA 0.160 52.156 52.037 -0.068 0.000 1.293 88 A CB 0.062 18.959 19.000 -0.171 0.000 1.198 88 A HN 0.626 nan 8.150 nan 0.000 0.506 89 D N 0.439 120.744 120.400 -0.158 0.000 3.403 89 D HA -0.254 4.386 4.640 0.000 0.000 0.170 89 D C 1.080 177.263 176.300 -0.196 0.000 1.134 89 D CA 2.416 56.337 54.000 -0.133 0.000 0.950 89 D CB -0.821 39.925 40.800 -0.090 0.000 0.503 89 D HN 0.846 nan 8.370 nan 0.000 0.496 90 T N -1.888 112.530 114.554 -0.227 0.000 3.393 90 T HA 0.435 4.785 4.350 0.000 0.000 0.248 90 T C 1.390 175.935 174.700 -0.258 0.000 0.992 90 T CA 0.707 62.717 62.100 -0.150 0.000 0.929 90 T CB -0.217 68.614 68.868 -0.062 0.000 1.065 90 T HN 0.968 nan 8.240 nan 0.000 0.597 91 G N 1.540 110.044 108.800 -0.492 0.000 2.196 91 G HA2 -0.367 3.593 3.960 0.000 0.000 0.268 91 G HA3 -0.367 3.593 3.960 0.000 0.000 0.268 91 G C 0.325 175.000 174.900 -0.374 0.000 0.975 91 G CA 0.143 44.968 45.100 -0.458 0.000 0.648 91 G HN 0.906 nan 8.290 nan 0.000 0.538 92 Y N -1.708 118.599 120.300 0.013 0.000 2.984 92 Y HA 0.085 4.635 4.550 0.000 0.000 0.132 92 Y C 1.532 177.439 175.900 0.012 0.000 1.924 92 Y CA 1.073 59.181 58.100 0.014 0.000 0.976 92 Y CB -1.587 36.879 38.460 0.010 0.000 1.560 92 Y HN 2.131 nan 8.280 nan 0.000 0.353 93 G N -0.546 108.309 108.800 0.092 0.000 2.725 93 G HA2 0.226 4.186 3.960 0.000 0.000 0.220 93 G HA3 0.226 4.186 3.960 0.000 0.000 0.220 93 G C 0.504 175.424 174.900 0.033 0.000 1.357 93 G CA -0.215 44.921 45.100 0.061 0.000 0.866 93 G HN 1.341 nan 8.290 nan 0.000 0.548 94 G N -0.339 108.478 108.800 0.028 0.000 2.647 94 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 94 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 94 G C -0.239 174.669 174.900 0.013 0.000 1.300 94 G CA 0.454 45.564 45.100 0.016 0.000 0.997 94 G HN 0.656 nan 8.290 nan 0.000 0.533 95 P HA -0.187 nan 4.420 nan 0.000 0.219 95 P C 1.968 179.274 177.300 0.010 0.000 1.153 95 P CA 1.354 64.455 63.100 0.002 0.000 0.865 95 P CB -0.013 31.685 31.700 -0.003 0.000 0.788 96 I N -2.265 118.314 120.570 0.015 0.000 2.226 96 I HA -0.180 3.990 4.170 0.000 0.000 0.245 96 I C 2.398 178.530 176.117 0.026 0.000 1.100 96 I CA 1.521 62.832 61.300 0.018 0.000 1.374 96 I CB -1.075 36.937 38.000 0.019 0.000 1.057 96 I HN -0.008 nan 8.210 nan 0.000 0.413 97 M N 0.520 120.142 119.600 0.036 0.000 2.236 97 M HA -0.049 4.432 4.480 0.000 0.000 0.266 97 M C 2.572 178.903 176.300 0.053 0.000 1.070 97 M CA 1.052 56.387 55.300 0.059 0.000 1.137 97 M CB -0.779 31.874 32.600 0.089 0.000 1.378 97 M HN 0.063 nan 8.290 nan 0.000 0.426 98 V N 0.890 120.820 119.914 0.027 0.000 2.380 98 V HA -0.274 3.846 4.120 0.000 0.000 0.251 98 V C 2.671 178.766 176.094 0.002 0.000 1.063 98 V CA 1.963 64.265 62.300 0.003 0.000 1.055 98 V CB -1.477 30.345 31.823 -0.000 0.000 0.657 98 V HN 0.488 nan 8.190 nan 0.000 0.455 99 A N 0.030 122.859 122.820 0.014 0.000 1.968 99 A HA -0.141 4.179 4.320 0.000 0.000 0.217 99 A C 2.393 179.984 177.584 0.011 0.000 1.169 99 A CA 1.331 53.378 52.037 0.017 0.000 0.638 99 A CB -0.337 18.675 19.000 0.020 0.000 0.812 99 A HN 0.563 nan 8.150 nan 0.000 0.446 100 R N -0.905 119.605 120.500 0.018 0.000 2.075 100 R HA -0.035 4.305 4.340 0.000 0.000 0.226 100 R C 2.166 178.480 176.300 0.023 0.000 1.114 100 R CA 1.528 57.643 56.100 0.025 0.000 0.972 100 R CB -1.115 29.204 30.300 0.031 0.000 0.869 100 R HN 0.429 nan 8.270 nan 0.000 0.437 101 T N 1.349 115.908 114.554 0.008 0.000 2.565 101 T HA -0.217 4.133 4.350 0.000 0.000 0.265 101 T C 1.950 176.485 174.700 -0.276 0.000 1.082 101 T CA 2.492 64.540 62.100 -0.086 0.000 1.173 101 T CB -0.560 68.189 68.868 -0.198 0.000 0.864 101 T HN 0.380 nan 8.240 nan 0.000 0.425 102 T N 2.053 116.423 114.554 -0.307 0.000 2.652 102 T HA -0.136 4.214 4.350 0.000 0.000 0.267 102 T C 1.956 176.633 174.700 -0.039 0.000 1.039 102 T CA 1.610 63.553 62.100 -0.262 0.000 1.153 102 T CB -0.446 68.451 68.868 0.048 0.000 0.863 102 T HN 0.556 nan 8.240 nan 0.000 0.428 103 E N 1.072 121.281 120.200 0.015 0.000 2.077 103 E HA -0.153 4.197 4.350 0.000 0.000 0.193 103 E C 2.557 179.197 176.600 0.066 0.000 0.989 103 E CA 0.996 57.425 56.400 0.048 0.000 0.800 103 E CB -0.167 29.555 29.700 0.037 0.000 0.746 103 E HN 0.559 nan 8.360 nan 0.000 0.452 104 Q N -0.487 119.362 119.800 0.082 0.000 2.119 104 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 104 Q C 1.720 177.790 176.000 0.117 0.000 0.972 104 Q CA 1.096 56.955 55.803 0.092 0.000 0.847 104 Q CB -0.036 28.760 28.738 0.096 0.000 0.903 104 Q HN 0.356 nan 8.270 nan 0.000 0.433 105 Y N 0.284 120.515 120.300 -0.114 0.000 2.263 105 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 105 Y C 2.596 178.488 175.900 -0.014 0.000 1.130 105 Y CA 0.920 58.963 58.100 -0.095 0.000 1.179 105 Y CB -0.291 38.040 38.460 -0.217 0.000 0.998 105 Y HN 0.024 nan 8.280 nan 0.000 0.532 106 S N -0.010 115.797 115.700 0.178 0.000 2.351 106 S HA -0.209 4.261 4.470 0.000 0.000 0.220 106 S C 2.057 176.703 174.600 0.077 0.000 1.035 106 S CA 1.435 59.713 58.200 0.130 0.000 1.031 106 S CB -0.340 62.929 63.200 0.115 0.000 0.928 106 S HN 0.402 nan 8.310 nan 0.000 0.433 107 R N 0.882 121.414 120.500 0.055 0.000 2.127 107 R HA 0.020 4.360 4.340 0.000 0.000 0.238 107 R C 2.469 178.775 176.300 0.010 0.000 1.134 107 R CA 1.214 57.331 56.100 0.028 0.000 0.975 107 R CB -0.430 29.881 30.300 0.019 0.000 0.865 107 R HN 0.226 nan 8.270 nan 0.000 0.447 108 S N -1.053 114.644 115.700 -0.004 0.000 2.481 108 S HA 0.003 4.473 4.470 0.000 0.000 0.231 108 S C 1.271 175.854 174.600 -0.028 0.000 0.996 108 S CA 1.037 59.209 58.200 -0.047 0.000 0.942 108 S CB 0.283 63.401 63.200 -0.136 0.000 0.768 108 S HN 0.710 nan 8.310 nan 0.000 0.520 109 G N 0.081 108.888 108.800 0.012 0.000 2.176 109 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 109 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 109 G C 0.144 175.072 174.900 0.047 0.000 0.986 109 G CA 0.024 45.139 45.100 0.025 0.000 0.643 109 G HN 0.392 nan 8.290 nan 0.000 0.522 110 V N 1.212 121.167 119.914 0.069 0.000 2.599 110 V HA 0.387 4.507 4.120 0.000 0.000 0.300 110 V C 1.814 178.014 176.094 0.176 0.000 1.034 110 V CA 1.179 63.559 62.300 0.134 0.000 1.115 110 V CB 1.094 33.067 31.823 0.250 0.000 0.934 110 V HN 0.862 nan 8.190 nan 0.000 0.485 111 A N 4.526 127.435 122.820 0.149 0.000 1.930 111 A HA 0.563 4.883 4.320 0.000 0.000 0.215 111 A C 1.055 178.732 177.584 0.156 0.000 1.176 111 A CA 1.188 53.303 52.037 0.130 0.000 0.632 111 A CB 0.021 19.071 19.000 0.084 0.000 0.819 111 A HN 1.188 nan 8.150 nan 0.000 0.445 112 A N -1.464 121.476 122.820 0.200 0.000 2.566 112 A HA 0.743 5.063 4.320 0.000 0.000 0.292 112 A C -0.794 176.986 177.584 0.327 0.000 1.112 112 A CA -0.449 51.688 52.037 0.167 0.000 0.707 112 A CB 0.767 19.808 19.000 0.070 0.000 1.302 112 A HN 1.135 nan 8.150 nan 0.000 0.409 113 F N -1.318 118.701 119.950 0.116 0.000 2.662 113 F HA 0.822 5.349 4.527 -0.000 0.000 0.312 113 F C -0.798 175.088 175.800 0.144 0.000 1.113 113 F CA -0.860 57.200 58.000 0.101 0.000 0.951 113 F CB 1.267 40.230 39.000 -0.062 0.000 1.344 113 F HN 0.858 nan 8.300 nan 0.000 0.462 114 H N 0.305 119.538 119.070 0.272 0.000 2.609 114 H HA 0.795 5.351 4.556 0.000 0.000 0.344 114 H C -1.879 173.565 175.328 0.194 0.000 1.040 114 H CA -1.062 55.106 56.048 0.200 0.000 1.216 114 H CB 1.504 31.445 29.762 0.298 0.000 1.529 114 H HN 0.803 nan 8.280 nan 0.000 0.519 115 I N 3.474 124.199 120.570 0.258 0.000 2.530 115 I HA 0.321 4.491 4.170 0.000 0.000 0.297 115 I C -0.098 176.174 176.117 0.259 0.000 1.011 115 I CA -0.707 60.702 61.300 0.182 0.000 1.107 115 I CB 1.809 39.884 38.000 0.125 0.000 1.285 115 I HN 0.851 nan 8.210 nan 0.000 0.436 116 E N 4.129 124.448 120.200 0.198 0.000 2.431 116 E HA 0.314 4.664 4.350 0.000 0.000 0.268 116 E C -1.343 175.309 176.600 0.086 0.000 0.953 116 E CA -0.658 55.798 56.400 0.094 0.000 0.810 116 E CB 1.729 31.418 29.700 -0.019 0.000 1.369 116 E HN 0.594 nan 8.360 nan 0.000 0.440 117 D N 0.400 120.697 120.400 -0.172 0.000 2.587 117 D HA 0.082 4.722 4.640 0.000 0.000 0.233 117 D C -0.241 176.023 176.300 -0.060 0.000 1.213 117 D CA -0.226 53.683 54.000 -0.152 0.000 0.827 117 D CB 0.221 40.733 40.800 -0.481 0.000 1.006 117 D HN 0.316 nan 8.370 nan 0.000 0.490 118 Q N 0.326 120.110 119.800 -0.026 0.000 2.180 118 Q HA 0.406 4.746 4.340 0.000 0.000 0.241 118 Q C 0.594 176.603 176.000 0.015 0.000 0.970 118 Q CA -1.186 54.613 55.803 -0.006 0.000 0.919 118 Q CB 2.378 31.111 28.738 -0.007 0.000 1.222 118 Q HN 0.173 nan 8.270 nan 0.000 0.482 119 V N -0.798 119.128 119.914 0.019 0.000 3.032 119 V HA -0.139 3.981 4.120 0.000 0.000 0.307 119 V C 1.276 177.386 176.094 0.026 0.000 1.097 119 V CA 0.182 62.497 62.300 0.024 0.000 1.191 119 V CB 0.622 32.460 31.823 0.025 0.000 0.964 119 V HN 0.967 nan 8.190 nan 0.000 0.494 120 Q N 2.341 122.159 119.800 0.031 0.000 2.133 120 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 120 Q C 1.370 177.401 176.000 0.053 0.000 0.991 120 Q CA 2.444 58.272 55.803 0.041 0.000 0.867 120 Q CB -0.399 28.373 28.738 0.056 0.000 0.911 120 Q HN 1.115 nan 8.270 nan 0.000 0.417 121 T N -0.024 114.558 114.554 0.046 0.000 4.309 121 T HA 0.246 4.596 4.350 0.000 0.000 0.242 121 T C -0.314 174.411 174.700 0.041 0.000 1.142 121 T CA -0.478 61.649 62.100 0.045 0.000 1.042 121 T CB -0.284 68.605 68.868 0.035 0.000 1.366 121 T HN 0.266 nan 8.240 nan 0.000 0.942 122 K N 1.359 121.786 120.400 0.046 0.000 2.136 122 K HA 0.473 4.793 4.320 0.000 0.000 0.237 122 K C 0.597 177.227 176.600 0.049 0.000 1.048 122 K CA -1.020 55.291 56.287 0.040 0.000 0.880 122 K CB 0.669 33.193 32.500 0.040 0.000 1.105 122 K HN 0.596 nan 8.250 nan 0.000 0.507 123 R N -1.022 119.506 120.500 0.047 0.000 3.045 123 R HA 0.466 4.806 4.340 0.000 0.000 0.245 123 R C -0.928 175.417 176.300 0.075 0.000 1.333 123 R CA -1.061 55.076 56.100 0.060 0.000 1.036 123 R CB 0.551 30.880 30.300 0.048 0.000 1.340 123 R HN 0.721 nan 8.270 nan 0.000 0.488 124 C N 0.987 120.346 119.300 0.098 0.000 2.662 124 C HA 0.323 4.783 4.460 0.000 0.000 0.420 124 C C 2.222 177.270 174.990 0.097 0.000 1.314 124 C CA 0.696 59.796 59.018 0.135 0.000 1.963 124 C CB 0.035 27.885 27.740 0.184 0.000 2.686 124 C HN 0.888 nan 8.230 nan 0.000 0.609 125 G N 2.544 111.399 108.800 0.091 0.000 2.529 125 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 125 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 125 G C 1.128 175.952 174.900 -0.127 0.000 1.177 125 G CA 0.665 45.730 45.100 -0.058 0.000 0.773 125 G HN 0.956 nan 8.290 nan 0.000 0.573 126 H N 0.022 119.130 119.070 0.063 0.000 2.842 126 H HA 0.296 4.852 4.556 0.000 0.000 0.312 126 H C -0.058 175.306 175.328 0.061 0.000 1.137 126 H CA 0.081 56.168 56.048 0.065 0.000 1.176 126 H CB -0.067 29.750 29.762 0.091 0.000 1.361 126 H HN 0.091 nan 8.280 nan 0.000 0.557 127 L N 0.118 121.404 121.223 0.105 0.000 2.350 127 L HA 0.542 4.882 4.340 0.000 0.000 0.260 127 L C 0.591 177.484 176.870 0.038 0.000 1.015 127 L CA -0.846 54.042 54.840 0.079 0.000 0.821 127 L CB 1.799 43.906 42.059 0.080 0.000 1.370 127 L HN 0.123 nan 8.230 nan 0.000 0.416 128 A N 0.356 123.195 122.820 0.032 0.000 2.280 128 A HA 0.576 4.896 4.320 0.000 0.000 0.268 128 A C 1.041 178.628 177.584 0.005 0.000 1.111 128 A CA 0.586 52.631 52.037 0.013 0.000 0.814 128 A CB 0.221 19.229 19.000 0.014 0.000 1.093 128 A HN 1.397 nan 8.150 nan 0.000 0.498 129 G N -0.828 107.967 108.800 -0.008 0.000 2.179 129 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 129 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 129 G C 0.268 175.159 174.900 -0.014 0.000 0.977 129 G CA 0.585 45.679 45.100 -0.011 0.000 0.641 129 G HN 0.842 nan 8.290 nan 0.000 0.533 130 K N 0.206 120.596 120.400 -0.018 0.000 2.530 130 K HA 0.234 4.554 4.320 0.000 0.000 0.280 130 K C 0.626 177.216 176.600 -0.017 0.000 1.004 130 K CA 0.404 56.681 56.287 -0.017 0.000 1.071 130 K CB 0.529 33.011 32.500 -0.030 0.000 0.876 130 K HN 0.377 nan 8.250 nan 0.000 0.487 131 I N 4.791 125.360 120.570 -0.002 0.000 2.385 131 I HA 0.216 4.386 4.170 0.000 0.000 0.294 131 I C 0.342 176.470 176.117 0.019 0.000 0.988 131 I CA -0.491 60.815 61.300 0.010 0.000 1.265 131 I CB 0.773 38.781 38.000 0.014 0.000 1.388 131 I HN 0.369 nan 8.210 nan 0.000 0.480 132 L N 5.830 127.080 121.223 0.046 0.000 2.391 132 L HA 0.677 5.017 4.340 0.000 0.000 0.266 132 L C -0.407 176.486 176.870 0.039 0.000 1.035 132 L CA -0.937 53.929 54.840 0.043 0.000 0.877 132 L CB 1.873 43.986 42.059 0.091 0.000 1.504 132 L HN 0.298 nan 8.230 nan 0.000 0.503 133 V N -0.648 119.279 119.914 0.021 0.000 3.126 133 V HA 0.351 4.471 4.120 0.000 0.000 0.314 133 V C -1.461 174.631 176.094 -0.004 0.000 1.138 133 V CA -0.610 61.703 62.300 0.023 0.000 1.034 133 V CB 2.356 34.205 31.823 0.042 0.000 1.075 133 V HN 0.890 nan 8.190 nan 0.000 0.442 134 D N 1.063 121.459 120.400 -0.007 0.000 2.357 134 D HA 0.181 4.821 4.640 0.000 0.000 0.242 134 D C 1.041 177.345 176.300 0.006 0.000 1.153 134 D CA 0.447 54.426 54.000 -0.035 0.000 0.918 134 D CB 0.746 41.527 40.800 -0.033 0.000 1.181 134 D HN 0.568 nan 8.370 nan 0.000 0.435 135 T N 0.567 115.114 114.554 -0.012 0.000 2.680 135 T HA -0.241 4.109 4.350 0.000 0.000 0.268 135 T C 0.863 175.621 174.700 0.097 0.000 1.033 135 T CA 2.016 64.149 62.100 0.055 0.000 1.152 135 T CB -0.515 68.360 68.868 0.012 0.000 0.859 135 T HN 0.510 nan 8.240 nan 0.000 0.452 136 D N 1.000 121.423 120.400 0.037 0.000 2.097 136 D HA -0.045 4.595 4.640 0.000 0.000 0.197 136 D C 2.456 178.765 176.300 0.015 0.000 0.984 136 D CA 1.448 55.456 54.000 0.015 0.000 0.826 136 D CB -0.871 39.928 40.800 -0.002 0.000 0.973 136 D HN 0.407 nan 8.370 nan 0.000 0.460 137 T N -0.092 114.481 114.554 0.032 0.000 2.684 137 T HA -0.258 4.092 4.350 0.000 0.000 0.267 137 T C 1.806 176.536 174.700 0.050 0.000 1.036 137 T CA 1.272 63.392 62.100 0.032 0.000 1.148 137 T CB -0.770 68.122 68.868 0.039 0.000 0.863 137 T HN 0.202 nan 8.240 nan 0.000 0.436 138 Y N 2.520 122.806 120.300 -0.023 0.000 2.207 138 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 138 Y C 2.235 178.126 175.900 -0.014 0.000 1.156 138 Y CA 0.668 58.756 58.100 -0.020 0.000 1.182 138 Y CB -0.704 37.741 38.460 -0.025 0.000 0.979 138 Y HN 0.046 nan 8.280 nan 0.000 0.521 139 V N -0.553 119.233 119.914 -0.213 0.000 2.427 139 V HA -0.291 3.829 4.120 0.000 0.000 0.248 139 V C 2.253 178.221 176.094 -0.210 0.000 1.051 139 V CA 2.273 64.411 62.300 -0.270 0.000 1.048 139 V CB -1.331 30.427 31.823 -0.109 0.000 0.666 139 V HN 0.460 nan 8.190 nan 0.000 0.456 140 T N 0.339 114.818 114.554 -0.125 0.000 2.720 140 T HA -0.222 4.128 4.350 0.000 0.000 0.268 140 T C 2.018 176.660 174.700 -0.096 0.000 1.037 140 T CA 1.744 63.793 62.100 -0.085 0.000 1.144 140 T CB -0.286 68.555 68.868 -0.045 0.000 0.864 140 T HN 0.495 nan 8.240 nan 0.000 0.444 141 R N 0.630 121.057 120.500 -0.121 0.000 2.080 141 R HA -0.068 4.272 4.340 0.000 0.000 0.236 141 R C 2.427 178.648 176.300 -0.132 0.000 1.137 141 R CA 1.355 57.390 56.100 -0.108 0.000 0.943 141 R CB -0.691 29.549 30.300 -0.101 0.000 0.846 141 R HN 0.311 nan 8.270 nan 0.000 0.431 142 I N 0.975 121.390 120.570 -0.258 0.000 2.151 142 I HA -0.272 3.898 4.170 0.000 0.000 0.243 142 I C 2.493 178.539 176.117 -0.119 0.000 1.080 142 I CA 1.533 62.702 61.300 -0.219 0.000 1.339 142 I CB -0.979 36.829 38.000 -0.320 0.000 1.039 142 I HN 0.174 nan 8.210 nan 0.000 0.409 143 R N 0.640 121.071 120.500 -0.115 0.000 2.081 143 R HA -0.084 4.256 4.340 0.000 0.000 0.235 143 R C 2.410 178.687 176.300 -0.039 0.000 1.131 143 R CA 1.571 57.628 56.100 -0.071 0.000 0.960 143 R CB -0.279 29.980 30.300 -0.069 0.000 0.856 143 R HN 0.387 nan 8.270 nan 0.000 0.436 144 A N 0.282 123.082 122.820 -0.034 0.000 1.933 144 A HA -0.112 4.208 4.320 0.000 0.000 0.218 144 A C 2.266 179.863 177.584 0.021 0.000 1.175 144 A CA 1.676 53.709 52.037 -0.007 0.000 0.628 144 A CB -0.729 18.267 19.000 -0.007 0.000 0.814 144 A HN 0.484 nan 8.150 nan 0.000 0.444 145 A N -0.447 122.395 122.820 0.037 0.000 1.873 145 A HA 0.006 4.326 4.320 0.000 0.000 0.215 145 A C 2.208 179.842 177.584 0.082 0.000 1.186 145 A CA 1.762 53.865 52.037 0.110 0.000 0.616 145 A CB -0.985 18.103 19.000 0.146 0.000 0.823 145 A HN 0.422 nan 8.150 nan 0.000 0.442 146 V N -0.065 119.865 119.914 0.026 0.000 2.332 146 V HA -0.335 3.785 4.120 0.000 0.000 0.248 146 V C 2.624 178.731 176.094 0.021 0.000 1.055 146 V CA 2.359 64.667 62.300 0.013 0.000 1.038 146 V CB -1.009 30.806 31.823 -0.014 0.000 0.651 146 V HN 0.642 nan 8.190 nan 0.000 0.450 147 Q N -0.239 119.570 119.800 0.015 0.000 2.083 147 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 147 Q C 2.411 178.426 176.000 0.025 0.000 0.969 147 Q CA 1.555 57.366 55.803 0.013 0.000 0.838 147 Q CB -0.393 28.348 28.738 0.004 0.000 0.900 147 Q HN 0.655 nan 8.270 nan 0.000 0.436 148 A N 1.188 124.029 122.820 0.036 0.000 1.969 148 A HA -0.178 4.142 4.320 0.000 0.000 0.218 148 A C 2.005 179.623 177.584 0.057 0.000 1.169 148 A CA 1.194 53.257 52.037 0.043 0.000 0.635 148 A CB -0.456 18.571 19.000 0.045 0.000 0.810 148 A HN 0.226 nan 8.150 nan 0.000 0.445 149 R N -0.418 120.127 120.500 0.074 0.000 2.083 149 R HA -0.224 4.116 4.340 0.000 0.000 0.237 149 R C 2.223 178.559 176.300 0.059 0.000 1.137 149 R CA 2.192 58.343 56.100 0.086 0.000 0.951 149 R CB -0.306 30.048 30.300 0.090 0.000 0.851 149 R HN 0.645 nan 8.270 nan 0.000 0.434 150 Q N -0.470 119.356 119.800 0.042 0.000 2.137 150 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 150 Q C 2.166 178.183 176.000 0.029 0.000 0.960 150 Q CA 1.049 56.871 55.803 0.032 0.000 0.847 150 Q CB 0.025 28.776 28.738 0.021 0.000 0.915 150 Q HN 0.253 nan 8.270 nan 0.000 0.448 151 R N 0.868 121.384 120.500 0.027 0.000 2.170 151 R HA -0.153 4.187 4.340 0.000 0.000 0.242 151 R C 1.925 178.241 176.300 0.026 0.000 1.145 151 R CA 1.380 57.494 56.100 0.023 0.000 0.984 151 R CB -0.191 30.122 30.300 0.022 0.000 0.869 151 R HN 0.453 nan 8.270 nan 0.000 0.455 152 I N -4.978 115.612 120.570 0.033 0.000 3.968 152 I HA 0.358 4.528 4.170 0.000 0.000 0.328 152 I C 0.812 176.950 176.117 0.034 0.000 1.290 152 I CA 0.636 61.956 61.300 0.034 0.000 1.163 152 I CB 0.698 38.721 38.000 0.038 0.000 1.024 152 I HN 0.204 nan 8.210 nan 0.000 0.413 153 G N 2.412 111.233 108.800 0.035 0.000 2.130 153 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 153 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 153 G C 0.179 175.103 174.900 0.040 0.000 0.999 153 G CA 0.297 45.417 45.100 0.033 0.000 0.686 153 G HN 0.794 nan 8.290 nan 0.000 0.515 154 S N -0.906 114.824 115.700 0.051 0.000 2.509 154 S HA 0.662 5.132 4.470 0.000 0.000 0.297 154 S C 0.361 175.001 174.600 0.068 0.000 1.118 154 S CA -0.152 58.086 58.200 0.064 0.000 1.074 154 S CB 2.075 65.325 63.200 0.082 0.000 1.038 154 S HN 0.010 nan 8.310 nan 0.000 0.498 155 D N 1.807 122.249 120.400 0.069 0.000 2.349 155 D HA 0.173 4.813 4.640 0.000 0.000 0.214 155 D C 0.627 176.972 176.300 0.075 0.000 1.063 155 D CA -0.114 53.924 54.000 0.063 0.000 0.847 155 D CB 0.009 40.839 40.800 0.051 0.000 0.933 155 D HN 0.668 nan 8.370 nan 0.000 0.513 156 I N 1.665 122.303 120.570 0.114 0.000 3.089 156 I HA -0.226 3.944 4.170 0.000 0.000 0.321 156 I C -0.131 176.021 176.117 0.058 0.000 1.222 156 I CA 0.367 61.756 61.300 0.149 0.000 1.452 156 I CB 0.635 38.816 38.000 0.303 0.000 1.321 156 I HN -0.314 nan 8.210 nan 0.000 0.539 157 V N 8.816 128.738 119.914 0.013 0.000 2.427 157 V HA 0.091 4.211 4.120 0.000 0.000 0.268 157 V C 0.165 176.117 176.094 -0.237 0.000 1.046 157 V CA -0.511 61.752 62.300 -0.061 0.000 0.970 157 V CB 1.044 32.849 31.823 -0.031 0.000 1.001 157 V HN 0.431 nan 8.190 nan 0.000 0.476 158 V N 7.399 127.155 119.914 -0.263 0.000 2.508 158 V HA 0.287 4.407 4.120 0.000 0.000 0.281 158 V C 0.234 176.211 176.094 -0.195 0.000 1.041 158 V CA -0.022 62.026 62.300 -0.420 0.000 1.016 158 V CB 0.944 32.612 31.823 -0.258 0.000 0.984 158 V HN 0.607 nan 8.190 nan 0.000 0.478 159 I N 4.451 124.904 120.570 -0.194 0.000 2.339 159 I HA 0.546 4.716 4.170 0.000 0.000 0.290 159 I C 0.450 176.622 176.117 0.092 0.000 0.994 159 I CA -0.398 60.890 61.300 -0.020 0.000 1.191 159 I CB 1.574 39.603 38.000 0.048 0.000 1.343 159 I HN 0.667 nan 8.210 nan 0.000 0.458 160 A N 7.527 130.432 122.820 0.141 0.000 2.252 160 A HA 0.566 4.886 4.320 0.000 0.000 0.309 160 A C -0.115 177.607 177.584 0.230 0.000 1.285 160 A CA -0.495 51.695 52.037 0.255 0.000 0.900 160 A CB 0.404 19.635 19.000 0.386 0.000 1.157 160 A HN 0.832 nan 8.150 nan 0.000 0.536 161 R N 1.995 122.606 120.500 0.185 0.000 2.445 161 R HA 0.617 4.957 4.340 0.000 0.000 0.308 161 R C -0.695 175.453 176.300 -0.254 0.000 0.961 161 R CA -0.083 55.928 56.100 -0.148 0.000 0.862 161 R CB 1.525 31.561 30.300 -0.440 0.000 1.144 161 R HN 0.599 nan 8.270 nan 0.000 0.447 162 T N 0.849 115.198 114.554 -0.340 0.000 2.912 162 T HA 0.302 4.652 4.350 0.000 0.000 0.288 162 T C -0.632 173.869 174.700 -0.332 0.000 1.030 162 T CA -0.609 61.254 62.100 -0.396 0.000 1.020 162 T CB 1.323 69.987 68.868 -0.340 0.000 1.056 162 T HN 0.699 nan 8.240 nan 0.000 0.480 163 D N 2.167 122.403 120.400 -0.273 0.000 2.720 163 D HA 0.153 4.793 4.640 0.000 0.000 0.285 163 D C 1.026 177.253 176.300 -0.121 0.000 1.359 163 D CA 0.069 53.946 54.000 -0.205 0.000 0.818 163 D CB 0.650 41.341 40.800 -0.181 0.000 1.108 163 D HN 0.594 nan 8.370 nan 0.000 0.474 164 S N -0.500 115.141 115.700 -0.098 0.000 2.524 164 S HA -0.017 4.453 4.470 0.000 0.000 0.215 164 S C 1.772 176.388 174.600 0.027 0.000 0.986 164 S CA -0.271 57.927 58.200 -0.003 0.000 0.911 164 S CB 0.371 63.561 63.200 -0.018 0.000 0.805 164 S HN 0.160 nan 8.310 nan 0.000 0.501 165 L N 2.854 124.075 121.223 -0.003 0.000 2.005 165 L HA -0.080 4.260 4.340 0.000 0.000 0.207 165 L C 2.690 179.570 176.870 0.017 0.000 1.072 165 L CA 2.527 57.389 54.840 0.038 0.000 0.744 165 L CB -1.129 40.964 42.059 0.057 0.000 0.895 165 L HN 0.555 nan 8.230 nan 0.000 0.433 166 Q N -1.539 118.249 119.800 -0.020 0.000 2.084 166 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 166 Q C 1.660 177.626 176.000 -0.058 0.000 0.978 166 Q CA 2.476 58.260 55.803 -0.033 0.000 0.844 166 Q CB -0.903 27.808 28.738 -0.045 0.000 0.898 166 Q HN 0.501 nan 8.270 nan 0.000 0.426 167 T N -0.039 114.460 114.554 -0.092 0.000 2.643 167 T HA -0.087 4.263 4.350 0.000 0.000 0.256 167 T C 1.141 175.680 174.700 -0.268 0.000 1.061 167 T CA 1.631 63.595 62.100 -0.226 0.000 1.163 167 T CB -0.387 68.287 68.868 -0.324 0.000 0.865 167 T HN 0.516 nan 8.240 nan 0.000 0.407 168 H N 0.179 119.237 119.070 -0.020 0.000 2.592 168 H HA 0.477 5.033 4.556 0.000 0.000 0.265 168 H C 1.062 176.388 175.328 -0.003 0.000 0.955 168 H CA 0.414 56.452 56.048 -0.016 0.000 1.175 168 H CB 0.292 30.037 29.762 -0.029 0.000 1.433 168 H HN 0.621 nan 8.280 nan 0.000 0.537 169 G N -0.501 108.354 108.800 0.092 0.000 2.570 169 G HA2 -0.289 3.671 3.960 0.000 0.000 0.686 169 G HA3 -0.289 3.671 3.960 0.000 0.000 0.686 169 G C -0.155 174.814 174.900 0.114 0.000 1.257 169 G CA -0.197 44.961 45.100 0.097 0.000 0.846 169 G HN 0.217 nan 8.290 nan 0.000 0.627 170 Y N 0.832 121.142 120.300 0.018 0.000 2.242 170 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 170 Y C 2.663 178.574 175.900 0.017 0.000 1.137 170 Y CA 2.626 60.735 58.100 0.015 0.000 1.181 170 Y CB 0.037 38.506 38.460 0.015 0.000 0.989 170 Y HN 0.617 nan 8.280 nan 0.000 0.527 171 E N 0.636 120.772 120.200 -0.108 0.000 2.065 171 E HA -0.313 4.037 4.350 0.000 0.000 0.201 171 E C 2.080 178.579 176.600 -0.169 0.000 1.016 171 E CA 1.927 58.235 56.400 -0.153 0.000 0.818 171 E CB -0.664 29.016 29.700 -0.034 0.000 0.749 171 E HN 0.664 nan 8.360 nan 0.000 0.453 172 E N 0.626 120.771 120.200 -0.091 0.000 2.204 172 E HA -0.108 4.242 4.350 0.000 0.000 0.194 172 E C 1.912 178.446 176.600 -0.109 0.000 0.989 172 E CA 1.445 57.796 56.400 -0.080 0.000 0.824 172 E CB -0.035 29.647 29.700 -0.030 0.000 0.756 172 E HN 0.227 nan 8.360 nan 0.000 0.477 173 S N -0.985 114.634 115.700 -0.135 0.000 2.425 173 S HA -0.063 4.407 4.470 0.000 0.000 0.225 173 S C 1.975 176.496 174.600 -0.133 0.000 1.024 173 S CA 0.786 58.917 58.200 -0.116 0.000 0.951 173 S CB -0.233 62.939 63.200 -0.047 0.000 0.796 173 S HN 0.159 nan 8.310 nan 0.000 0.498 174 V N 2.434 122.196 119.914 -0.253 0.000 2.379 174 V HA 0.044 4.164 4.120 0.000 0.000 0.245 174 V C 3.113 179.158 176.094 -0.082 0.000 1.044 174 V CA 1.122 63.317 62.300 -0.175 0.000 1.036 174 V CB -1.855 29.790 31.823 -0.295 0.000 0.664 174 V HN 0.583 nan 8.190 nan 0.000 0.453 175 A N 1.143 123.898 122.820 -0.109 0.000 1.870 175 A HA -0.312 4.008 4.320 0.000 0.000 0.219 175 A C 2.415 179.990 177.584 -0.015 0.000 1.224 175 A CA 2.685 54.685 52.037 -0.062 0.000 0.650 175 A CB -0.737 18.220 19.000 -0.071 0.000 0.836 175 A HN 0.519 nan 8.150 nan 0.000 0.454 176 R N -0.858 119.633 120.500 -0.015 0.000 2.113 176 R HA -0.192 4.148 4.340 0.000 0.000 0.244 176 R C 2.216 178.604 176.300 0.145 0.000 1.142 176 R CA 1.735 57.864 56.100 0.048 0.000 0.953 176 R CB -0.813 29.446 30.300 -0.067 0.000 0.860 176 R HN 0.560 nan 8.270 nan 0.000 0.438 177 L N 0.434 121.730 121.223 0.123 0.000 2.012 177 L HA -0.225 4.115 4.340 0.000 0.000 0.210 177 L C 2.822 179.826 176.870 0.224 0.000 1.073 177 L CA 1.541 56.537 54.840 0.260 0.000 0.748 177 L CB -0.343 41.874 42.059 0.262 0.000 0.891 177 L HN 0.206 nan 8.230 nan 0.000 0.431 178 R N -0.358 120.194 120.500 0.086 0.000 2.097 178 R HA -0.224 4.116 4.340 0.000 0.000 0.236 178 R C 2.335 178.575 176.300 -0.100 0.000 1.135 178 R CA 1.539 57.613 56.100 -0.043 0.000 0.934 178 R CB -0.835 29.440 30.300 -0.041 0.000 0.846 178 R HN 0.393 nan 8.270 nan 0.000 0.431 179 A N 1.045 123.848 122.820 -0.028 0.000 2.009 179 A HA -0.257 4.063 4.320 0.000 0.000 0.222 179 A C 2.271 179.828 177.584 -0.045 0.000 1.175 179 A CA 2.216 54.239 52.037 -0.024 0.000 0.651 179 A CB -0.576 18.443 19.000 0.033 0.000 0.815 179 A HN 0.514 nan 8.150 nan 0.000 0.459 180 A N -1.495 121.325 122.820 0.000 0.000 1.997 180 A HA 0.135 4.455 4.320 0.000 0.000 0.212 180 A C 2.113 179.601 177.584 -0.161 0.000 1.178 180 A CA 0.947 52.973 52.037 -0.019 0.000 0.698 180 A CB -0.349 18.745 19.000 0.157 0.000 0.842 180 A HN 0.498 nan 8.150 nan 0.000 0.458 181 R N 0.241 120.440 120.500 -0.501 0.000 2.105 181 R HA -0.202 4.138 4.340 0.000 0.000 0.239 181 R C 1.124 177.098 176.300 -0.542 0.000 1.135 181 R CA 2.006 57.457 56.100 -1.083 0.000 0.967 181 R CB -0.327 28.879 30.300 -1.823 0.000 0.861 181 R HN 0.409 nan 8.270 nan 0.000 0.442 182 D N 0.192 120.379 120.400 -0.355 0.000 2.123 182 D HA -0.147 4.493 4.640 0.000 0.000 0.196 182 D C 1.485 177.685 176.300 -0.166 0.000 0.992 182 D CA 1.684 55.553 54.000 -0.219 0.000 0.833 182 D CB -0.214 40.495 40.800 -0.153 0.000 0.954 182 D HN 0.392 nan 8.370 nan 0.000 0.455 183 A N -0.571 122.160 122.820 -0.148 0.000 2.235 183 A HA 0.402 4.722 4.320 0.000 0.000 0.208 183 A C 1.576 179.102 177.584 -0.097 0.000 1.172 183 A CA 1.067 53.036 52.037 -0.112 0.000 0.786 183 A CB -0.244 18.687 19.000 -0.115 0.000 0.804 183 A HN 0.286 nan 8.150 nan 0.000 0.479 184 G N -1.955 106.774 108.800 -0.118 0.000 2.164 184 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 184 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 184 G C 0.222 175.116 174.900 -0.010 0.000 1.031 184 G CA 0.144 45.197 45.100 -0.079 0.000 0.730 184 G HN 1.470 nan 8.290 nan 0.000 0.501 185 A N -0.305 122.540 122.820 0.042 0.000 2.340 185 A HA 0.647 4.967 4.320 0.000 0.000 0.268 185 A C 1.169 178.981 177.584 0.380 0.000 1.100 185 A CA 0.449 52.590 52.037 0.173 0.000 0.803 185 A CB 0.489 19.633 19.000 0.239 0.000 1.043 185 A HN 0.212 nan 8.150 nan 0.000 0.488 186 D N 0.249 120.802 120.400 0.254 0.000 2.137 186 D HA 0.019 4.659 4.640 0.000 0.000 0.202 186 D C 0.363 176.786 176.300 0.204 0.000 0.970 186 D CA 1.507 55.666 54.000 0.266 0.000 0.837 186 D CB 0.155 41.003 40.800 0.080 0.000 0.981 186 D HN 0.267 nan 8.370 nan 0.000 0.475 187 V N -0.309 119.570 119.914 -0.058 0.000 2.960 187 V HA 0.621 4.741 4.120 0.000 0.000 0.315 187 V C 0.301 175.948 176.094 -0.745 0.000 1.087 187 V CA -0.976 61.042 62.300 -0.469 0.000 0.982 187 V CB 2.105 33.761 31.823 -0.278 0.000 1.039 187 V HN 0.075 nan 8.190 nan 0.000 0.437 188 G N 0.761 108.906 108.800 -1.092 0.000 2.415 188 G HA2 0.681 4.641 3.960 0.000 0.000 0.327 188 G HA3 0.681 4.641 3.960 0.000 0.000 0.327 188 G C -1.376 173.419 174.900 -0.174 0.000 1.182 188 G CA -0.346 44.292 45.100 -0.770 0.000 0.924 188 G HN 0.657 nan 8.290 nan 0.000 0.470 189 F N 4.202 124.038 119.950 -0.191 0.000 2.949 189 F HA 0.418 4.945 4.527 0.000 0.000 0.376 189 F C -0.857 174.892 175.800 -0.086 0.000 1.205 189 F CA -1.112 56.800 58.000 -0.147 0.000 1.155 189 F CB 0.959 39.834 39.000 -0.208 0.000 1.495 189 F HN 0.363 nan 8.300 nan 0.000 0.551 190 L N 5.306 126.649 121.223 0.200 0.000 2.281 190 L HA 0.341 4.681 4.340 0.000 0.000 0.285 190 L C -0.295 176.587 176.870 0.020 0.000 1.074 190 L CA -0.175 54.694 54.840 0.047 0.000 0.817 190 L CB 0.964 43.106 42.059 0.139 0.000 1.168 190 L HN 0.643 nan 8.230 nan 0.000 0.434 191 E N 4.239 124.312 120.200 -0.211 0.000 2.216 191 E HA 0.518 4.868 4.350 0.000 0.000 0.279 191 E C 0.226 176.730 176.600 -0.160 0.000 0.997 191 E CA 0.145 56.397 56.400 -0.247 0.000 0.817 191 E CB 1.433 30.831 29.700 -0.503 0.000 1.096 191 E HN 0.791 nan 8.360 nan 0.000 0.393 192 G N 5.054 113.759 108.800 -0.159 0.000 2.385 192 G HA2 -0.237 3.723 3.960 0.000 0.000 0.294 192 G HA3 -0.237 3.723 3.960 0.000 0.000 0.294 192 G C -0.042 174.848 174.900 -0.016 0.000 1.070 192 G CA 0.176 45.166 45.100 -0.183 0.000 1.172 192 G HN 0.550 nan 8.290 nan 0.000 0.516 193 I N 0.950 121.552 120.570 0.054 0.000 2.587 193 I HA 0.055 4.225 4.170 0.000 0.000 0.284 193 I C 1.870 178.020 176.117 0.055 0.000 1.134 193 I CA 0.376 61.716 61.300 0.068 0.000 1.410 193 I CB 0.694 38.757 38.000 0.104 0.000 1.392 193 I HN 0.286 nan 8.210 nan 0.000 0.545 194 T N 3.661 118.231 114.554 0.026 0.000 2.896 194 T HA -0.016 4.334 4.350 0.000 0.000 0.263 194 T C 0.850 175.559 174.700 0.015 0.000 1.050 194 T CA 0.734 62.846 62.100 0.021 0.000 1.140 194 T CB 0.144 69.014 68.868 0.003 0.000 0.877 194 T HN 0.604 nan 8.240 nan 0.000 0.457 195 S N -0.134 115.564 115.700 -0.003 0.000 2.739 195 S HA 0.506 4.976 4.470 0.000 0.000 0.306 195 S C 0.883 175.496 174.600 0.021 0.000 1.115 195 S CA -0.944 57.255 58.200 -0.003 0.000 0.985 195 S CB 2.478 65.657 63.200 -0.035 0.000 1.133 195 S HN 0.206 nan 8.310 nan 0.000 0.541 196 R N 0.526 121.041 120.500 0.025 0.000 2.140 196 R HA 0.124 4.464 4.340 0.000 0.000 0.213 196 R C 0.687 177.004 176.300 0.028 0.000 1.059 196 R CA 0.914 57.040 56.100 0.044 0.000 1.000 196 R CB -0.035 30.290 30.300 0.042 0.000 0.910 196 R HN 0.685 nan 8.270 nan 0.000 0.455 197 E N 0.134 120.335 120.200 0.000 0.000 2.365 197 E HA -0.024 4.326 4.350 0.000 0.000 0.188 197 E C 0.986 177.553 176.600 -0.055 0.000 1.102 197 E CA 0.001 56.390 56.400 -0.018 0.000 0.927 197 E CB 0.315 30.002 29.700 -0.021 0.000 1.073 197 E HN 0.299 nan 8.360 nan 0.000 0.467 198 M N -0.675 118.892 119.600 -0.054 0.000 2.382 198 M HA 0.189 4.669 4.480 0.000 0.000 0.247 198 M C 1.519 177.810 176.300 -0.016 0.000 1.104 198 M CA 0.219 55.450 55.300 -0.115 0.000 1.030 198 M CB 0.395 32.904 32.600 -0.151 0.000 1.424 198 M HN 0.243 nan 8.290 nan 0.000 0.486 199 A N 1.267 124.113 122.820 0.043 0.000 1.862 199 A HA -0.033 4.287 4.320 0.000 0.000 0.211 199 A C 1.897 179.455 177.584 -0.044 0.000 1.220 199 A CA 0.695 52.800 52.037 0.113 0.000 0.616 199 A CB -0.359 18.805 19.000 0.273 0.000 0.878 199 A HN 0.558 nan 8.150 nan 0.000 0.453 200 R N -0.263 120.211 120.500 -0.044 0.000 2.241 200 R HA -0.108 4.232 4.340 0.000 0.000 0.224 200 R C 1.989 178.257 176.300 -0.054 0.000 1.101 200 R CA 1.281 57.328 56.100 -0.087 0.000 0.995 200 R CB -0.317 29.952 30.300 -0.050 0.000 0.870 200 R HN 0.496 nan 8.270 nan 0.000 0.463 201 Q N 1.084 120.870 119.800 -0.023 0.000 2.291 201 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 201 Q C 1.619 177.670 176.000 0.084 0.000 0.970 201 Q CA 1.325 57.136 55.803 0.013 0.000 0.876 201 Q CB 0.280 28.996 28.738 -0.037 0.000 0.935 201 Q HN 0.269 nan 8.270 nan 0.000 0.455 202 V N -0.745 119.206 119.914 0.061 0.000 3.085 202 V HA 0.010 4.130 4.120 0.000 0.000 0.245 202 V C 1.846 177.928 176.094 -0.021 0.000 1.114 202 V CA 0.575 62.934 62.300 0.097 0.000 1.108 202 V CB -0.162 31.760 31.823 0.164 0.000 0.798 202 V HN 0.248 nan 8.190 nan 0.000 0.471 203 I N 0.893 121.367 120.570 -0.161 0.000 2.335 203 I HA -0.289 3.881 4.170 0.000 0.000 0.251 203 I C 2.557 178.623 176.117 -0.085 0.000 1.129 203 I CA 1.844 63.012 61.300 -0.220 0.000 1.402 203 I CB -0.220 37.559 38.000 -0.367 0.000 1.069 203 I HN 0.406 nan 8.210 nan 0.000 0.424 204 Q N 1.494 121.266 119.800 -0.046 0.000 1.969 204 Q HA -0.211 4.129 4.340 0.000 0.000 0.198 204 Q C 1.528 177.544 176.000 0.026 0.000 0.978 204 Q CA 1.903 57.703 55.803 -0.005 0.000 0.830 204 Q CB -0.418 28.320 28.738 0.000 0.000 0.896 204 Q HN 0.315 nan 8.270 nan 0.000 0.431 205 D N -0.635 119.795 120.400 0.051 0.000 2.417 205 D HA -0.049 4.591 4.640 0.000 0.000 0.225 205 D C -0.129 176.212 176.300 0.070 0.000 0.983 205 D CA 0.881 54.921 54.000 0.067 0.000 0.949 205 D CB 0.153 41.016 40.800 0.105 0.000 0.879 205 D HN 0.311 nan 8.370 nan 0.000 0.520 206 L N -0.930 120.341 121.223 0.080 0.000 3.293 206 L HA 0.317 4.657 4.340 0.000 0.000 0.345 206 L C 0.060 177.014 176.870 0.140 0.000 1.311 206 L CA -0.560 54.365 54.840 0.142 0.000 0.846 206 L CB 0.483 42.684 42.059 0.237 0.000 1.293 206 L HN -0.145 nan 8.230 nan 0.000 0.601 207 A N -0.203 122.663 122.820 0.077 0.000 2.615 207 A HA 0.345 4.665 4.320 0.000 0.000 0.230 207 A C 1.653 179.294 177.584 0.095 0.000 1.062 207 A CA 1.276 53.348 52.037 0.057 0.000 0.758 207 A CB -0.179 18.840 19.000 0.032 0.000 0.995 207 A HN 0.955 nan 8.150 nan 0.000 0.511 208 G N -0.580 108.269 108.800 0.081 0.000 2.270 208 G HA2 -0.301 3.659 3.960 0.000 0.000 0.268 208 G HA3 -0.301 3.659 3.960 0.000 0.000 0.268 208 G C 0.083 175.098 174.900 0.191 0.000 0.982 208 G CA 1.051 46.212 45.100 0.102 0.000 0.628 208 G HN 1.715 nan 8.290 nan 0.000 0.544 209 W N 3.272 124.566 121.300 -0.009 0.000 2.283 209 W HA 0.657 5.317 4.660 0.000 0.000 0.317 209 W C -2.220 174.301 176.519 0.003 0.000 1.042 209 W CA -3.410 53.934 57.345 -0.002 0.000 1.348 209 W CB 0.726 30.186 29.460 -0.001 0.000 1.216 209 W HN -0.017 nan 8.180 nan 0.000 0.404 210 P HA -0.057 nan 4.420 nan 0.000 0.260 210 P C -0.429 176.641 177.300 -0.383 0.000 1.172 210 P CA 0.911 63.895 63.100 -0.193 0.000 0.760 210 P CB 0.368 31.983 31.700 -0.140 0.000 0.773 211 L N 2.986 124.088 121.223 -0.202 0.000 2.304 211 L HA 0.684 5.024 4.340 0.000 0.000 0.268 211 L C 0.124 177.033 176.870 0.065 0.000 1.010 211 L CA -1.161 53.603 54.840 -0.127 0.000 0.813 211 L CB 1.230 43.266 42.059 -0.038 0.000 1.315 211 L HN 0.235 nan 8.230 nan 0.000 0.445 212 L N 1.804 123.046 121.223 0.030 0.000 2.438 212 L HA 0.497 4.837 4.340 0.000 0.000 0.270 212 L C -1.531 175.070 176.870 -0.449 0.000 0.972 212 L CA -0.466 54.211 54.840 -0.272 0.000 0.831 212 L CB 1.877 43.640 42.059 -0.493 0.000 1.273 212 L HN 0.418 nan 8.230 nan 0.000 0.405 213 L N 4.658 125.382 121.223 -0.833 0.000 2.295 213 L HA 0.495 4.835 4.340 0.000 0.000 0.285 213 L C -1.003 175.429 176.870 -0.729 0.000 1.035 213 L CA -0.201 54.083 54.840 -0.927 0.000 0.806 213 L CB 1.551 42.763 42.059 -1.411 0.000 1.214 213 L HN 0.766 nan 8.230 nan 0.000 0.426 214 N N 5.308 123.704 118.700 -0.507 0.000 2.485 214 N HA 0.182 4.922 4.740 0.000 0.000 0.243 214 N C -0.600 174.786 175.510 -0.208 0.000 0.987 214 N CA -0.407 52.394 53.050 -0.415 0.000 0.940 214 N CB 0.601 38.991 38.487 -0.162 0.000 1.122 214 N HN 0.498 nan 8.380 nan 0.000 0.509 215 M N 4.875 124.329 119.600 -0.243 0.000 2.664 215 M HA 0.278 4.758 4.480 0.000 0.000 0.332 215 M C -1.399 174.883 176.300 -0.030 0.000 1.354 215 M CA -0.744 54.524 55.300 -0.052 0.000 1.399 215 M CB -0.106 32.584 32.600 0.151 0.000 1.224 215 M HN 0.124 nan 8.290 nan 0.000 0.479 216 V N 5.739 125.564 119.914 -0.149 0.000 2.275 216 V HA 0.259 4.379 4.120 0.000 0.000 0.272 216 V C 0.048 175.991 176.094 -0.253 0.000 1.028 216 V CA -0.804 61.354 62.300 -0.237 0.000 0.810 216 V CB 0.474 31.998 31.823 -0.498 0.000 1.043 216 V HN 0.684 nan 8.190 nan 0.000 0.453 217 E N 4.520 124.582 120.200 -0.230 0.000 2.390 217 E HA 0.239 4.589 4.350 0.000 0.000 0.261 217 E C 0.117 176.445 176.600 -0.454 0.000 1.076 217 E CA -0.465 55.667 56.400 -0.447 0.000 0.905 217 E CB 0.209 29.480 29.700 -0.715 0.000 0.984 217 E HN 0.755 nan 8.360 nan 0.000 0.427 218 H N -0.415 118.655 119.070 -0.000 0.000 2.862 218 H HA -0.156 4.400 4.556 -0.000 0.000 0.290 218 H C 0.335 175.670 175.328 0.010 0.000 1.211 218 H CA 0.865 56.918 56.048 0.007 0.000 1.140 218 H CB -1.972 27.793 29.762 0.005 0.000 1.341 218 H HN 0.755 nan 8.280 nan 0.000 0.392 219 G N -0.681 108.153 108.800 0.057 0.000 3.414 219 G HA2 0.573 4.533 3.960 0.000 0.000 0.189 219 G HA3 0.573 4.533 3.960 0.000 0.000 0.189 219 G C 1.084 176.076 174.900 0.152 0.000 1.329 219 G CA 0.111 45.267 45.100 0.093 0.000 0.851 219 G HN 0.346 nan 8.290 nan 0.000 0.671 220 A N -0.880 122.123 122.820 0.305 0.000 2.021 220 A HA 0.346 4.666 4.320 0.000 0.000 0.216 220 A C 1.169 178.852 177.584 0.166 0.000 1.163 220 A CA 1.242 53.417 52.037 0.230 0.000 0.676 220 A CB -0.339 18.786 19.000 0.208 0.000 0.818 220 A HN 0.384 nan 8.150 nan 0.000 0.453 221 T N 2.872 117.537 114.554 0.185 0.000 2.744 221 T HA 0.476 4.826 4.350 0.000 0.000 0.291 221 T C -2.711 172.027 174.700 0.063 0.000 0.957 221 T CA -1.028 61.143 62.100 0.117 0.000 1.002 221 T CB 1.248 70.199 68.868 0.137 0.000 0.919 221 T HN 0.086 nan 8.240 nan 0.000 0.468 222 P HA 0.168 nan 4.420 nan 0.000 0.268 222 P C -0.107 177.214 177.300 0.035 0.000 1.205 222 P CA -0.332 62.796 63.100 0.046 0.000 0.771 222 P CB 0.350 32.077 31.700 0.044 0.000 0.858 223 S N 1.984 117.702 115.700 0.030 0.000 2.702 223 S HA 0.009 4.479 4.470 0.000 0.000 0.314 223 S C 0.369 174.991 174.600 0.037 0.000 1.244 223 S CA 0.548 58.762 58.200 0.024 0.000 1.058 223 S CB -0.873 62.344 63.200 0.027 0.000 0.783 223 S HN 0.222 nan 8.310 nan 0.000 0.503 224 I N 2.349 122.947 120.570 0.047 0.000 2.534 224 I HA 0.234 4.404 4.170 0.000 0.000 0.288 224 I C 0.144 176.324 176.117 0.105 0.000 1.077 224 I CA -0.564 60.775 61.300 0.064 0.000 1.051 224 I CB 2.097 40.128 38.000 0.051 0.000 1.234 224 I HN 0.511 nan 8.210 nan 0.000 0.425 225 S N 3.803 119.560 115.700 0.095 0.000 2.572 225 S HA 0.303 4.773 4.470 0.000 0.000 0.279 225 S C 1.388 176.095 174.600 0.178 0.000 1.341 225 S CA 0.276 58.549 58.200 0.121 0.000 1.043 225 S CB 1.443 64.684 63.200 0.069 0.000 0.887 225 S HN 0.755 nan 8.310 nan 0.000 0.516 226 A N 4.143 127.133 122.820 0.283 0.000 2.084 226 A HA 0.041 4.361 4.320 0.000 0.000 0.221 226 A C 2.232 179.880 177.584 0.106 0.000 1.161 226 A CA 1.969 54.212 52.037 0.344 0.000 0.653 226 A CB -1.175 18.117 19.000 0.487 0.000 0.802 226 A HN 1.206 nan 8.150 nan 0.000 0.457 227 A N -0.838 122.002 122.820 0.033 0.000 1.935 227 A HA 0.044 4.364 4.320 0.000 0.000 0.214 227 A C 1.900 179.424 177.584 -0.101 0.000 1.178 227 A CA 1.378 53.366 52.037 -0.082 0.000 0.640 227 A CB -0.295 18.682 19.000 -0.037 0.000 0.825 227 A HN 0.536 nan 8.150 nan 0.000 0.447 228 E N 0.025 120.215 120.200 -0.015 0.000 2.051 228 E HA -0.084 4.266 4.350 0.000 0.000 0.192 228 E C 2.242 178.860 176.600 0.030 0.000 0.991 228 E CA 1.193 57.599 56.400 0.010 0.000 0.799 228 E CB -0.259 29.470 29.700 0.048 0.000 0.748 228 E HN 0.553 nan 8.360 nan 0.000 0.449 229 A N 1.259 124.126 122.820 0.079 0.000 1.865 229 A HA -0.300 4.020 4.320 0.000 0.000 0.217 229 A C 2.058 179.719 177.584 0.129 0.000 1.191 229 A CA 2.001 54.166 52.037 0.214 0.000 0.623 229 A CB -0.587 18.576 19.000 0.272 0.000 0.826 229 A HN 0.160 nan 8.150 nan 0.000 0.444 230 K N -0.394 119.757 120.400 -0.414 0.000 2.034 230 K HA -0.247 4.073 4.320 0.000 0.000 0.214 230 K C 2.017 178.450 176.600 -0.278 0.000 1.051 230 K CA 2.064 57.812 56.287 -0.898 0.000 0.931 230 K CB -0.242 31.383 32.500 -1.459 0.000 0.715 230 K HN 0.642 nan 8.250 nan 0.000 0.446 231 E N 0.024 120.111 120.200 -0.188 0.000 2.106 231 E HA -0.152 4.198 4.350 0.000 0.000 0.192 231 E C 2.086 178.663 176.600 -0.039 0.000 0.984 231 E CA 1.178 57.521 56.400 -0.094 0.000 0.806 231 E CB -0.039 29.618 29.700 -0.072 0.000 0.750 231 E HN 0.371 nan 8.360 nan 0.000 0.458 232 M N -0.926 118.677 119.600 0.004 0.000 2.255 232 M HA -0.191 4.289 4.480 0.000 0.000 0.259 232 M C 1.632 177.895 176.300 -0.062 0.000 1.071 232 M CA 1.676 56.983 55.300 0.013 0.000 1.074 232 M CB -0.056 32.620 32.600 0.128 0.000 1.384 232 M HN 0.454 nan 8.290 nan 0.000 0.415 233 G N -0.864 107.921 108.800 -0.026 0.000 2.316 233 G HA2 -0.209 3.751 3.960 0.000 0.000 0.203 233 G HA3 -0.209 3.751 3.960 0.000 0.000 0.203 233 G C 0.123 175.022 174.900 -0.002 0.000 0.999 233 G CA -0.623 44.446 45.100 -0.052 0.000 0.649 233 G HN 0.363 nan 8.290 nan 0.000 0.489 234 F N 1.680 121.675 119.950 0.075 0.000 2.629 234 F HA 0.272 4.799 4.527 0.000 0.000 0.377 234 F C 2.022 177.942 175.800 0.199 0.000 1.101 234 F CA 0.270 58.325 58.000 0.091 0.000 1.301 234 F CB 0.639 39.702 39.000 0.105 0.000 1.062 234 F HN -0.044 nan 8.300 nan 0.000 0.583 235 R N 2.997 123.660 120.500 0.271 0.000 2.279 235 R HA 0.359 4.699 4.340 0.000 0.000 0.195 235 R C -0.245 175.942 176.300 -0.188 0.000 0.905 235 R CA 0.393 56.565 56.100 0.120 0.000 1.044 235 R CB 0.442 30.754 30.300 0.019 0.000 1.056 235 R HN 0.502 nan 8.270 nan 0.000 0.535 236 I N 0.628 121.022 120.570 -0.293 0.000 2.722 236 I HA 0.409 4.579 4.170 0.000 0.000 0.295 236 I C -1.021 174.725 176.117 -0.617 0.000 1.161 236 I CA -0.878 60.080 61.300 -0.571 0.000 1.032 236 I CB 3.190 40.933 38.000 -0.428 0.000 1.244 236 I HN -0.181 nan 8.210 nan 0.000 0.421 237 I N 6.373 126.490 120.570 -0.755 0.000 2.465 237 I HA 0.544 4.714 4.170 0.000 0.000 0.291 237 I C -0.727 174.835 176.117 -0.926 0.000 1.014 237 I CA -0.672 60.168 61.300 -0.766 0.000 1.093 237 I CB 1.491 39.114 38.000 -0.629 0.000 1.267 237 I HN 0.520 nan 8.210 nan 0.000 0.431 238 I N 3.267 123.241 120.570 -0.994 0.000 2.822 238 I HA 0.553 4.723 4.170 0.000 0.000 0.312 238 I C -1.616 173.905 176.117 -0.994 0.000 1.011 238 I CA -0.567 60.142 61.300 -0.985 0.000 1.105 238 I CB 2.032 39.399 38.000 -1.054 0.000 1.291 238 I HN 0.510 nan 8.210 nan 0.000 0.474 239 F N 2.455 122.239 119.950 -0.277 0.000 2.809 239 F HA 0.382 4.909 4.527 0.000 0.000 0.369 239 F C -2.114 173.603 175.800 -0.139 0.000 1.225 239 F CA -1.344 56.536 58.000 -0.200 0.000 1.201 239 F CB 1.083 39.993 39.000 -0.150 0.000 1.527 239 F HN 0.276 nan 8.300 nan 0.000 0.565 240 P HA -0.206 nan 4.420 nan 0.000 0.215 240 P C 0.804 178.007 177.300 -0.162 0.000 1.163 240 P CA 1.704 64.736 63.100 -0.113 0.000 0.894 240 P CB 0.037 31.431 31.700 -0.508 0.000 0.791 241 F N -1.520 118.493 119.950 0.104 0.000 2.777 241 F HA 0.378 4.905 4.527 -0.000 0.000 0.291 241 F C 1.826 177.646 175.800 0.034 0.000 1.187 241 F CA -0.757 57.267 58.000 0.041 0.000 1.406 241 F CB -1.530 37.468 39.000 -0.004 0.000 0.982 241 F HN -0.100 nan 8.300 nan 0.000 0.509 242 A N -0.008 122.916 122.820 0.173 0.000 2.067 242 A HA 0.144 4.464 4.320 0.000 0.000 0.219 242 A C 2.247 179.895 177.584 0.107 0.000 1.158 242 A CA 1.782 53.874 52.037 0.091 0.000 0.661 242 A CB -0.367 18.658 19.000 0.041 0.000 0.801 242 A HN 0.392 nan 8.150 nan 0.000 0.452 243 A N -1.220 121.705 122.820 0.175 0.000 1.999 243 A HA 0.376 4.696 4.320 0.000 0.000 0.200 243 A C 1.913 179.632 177.584 0.225 0.000 1.363 243 A CA 0.585 52.748 52.037 0.209 0.000 0.844 243 A CB -0.539 18.615 19.000 0.257 0.000 0.954 243 A HN 0.463 nan 8.150 nan 0.000 0.481 244 L N 0.403 121.726 121.223 0.167 0.000 1.971 244 L HA -0.120 4.220 4.340 0.000 0.000 0.215 244 L C 2.429 179.257 176.870 -0.069 0.000 1.072 244 L CA 2.294 57.047 54.840 -0.146 0.000 0.758 244 L CB -0.717 41.187 42.059 -0.259 0.000 0.889 244 L HN 0.376 nan 8.230 nan 0.000 0.433 245 G N -0.335 108.463 108.800 -0.005 0.000 2.586 245 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 245 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 245 G C -0.637 174.257 174.900 -0.010 0.000 1.216 245 G CA 1.162 46.238 45.100 -0.039 0.000 0.786 245 G HN 0.396 nan 8.290 nan 0.000 0.583 246 P HA -0.079 nan 4.420 nan 0.000 0.215 246 P C 2.299 179.619 177.300 0.033 0.000 1.157 246 P CA 2.175 65.294 63.100 0.031 0.000 0.874 246 P CB -0.273 31.455 31.700 0.047 0.000 0.790 247 A N -0.687 122.169 122.820 0.061 0.000 1.927 247 A HA -0.227 4.093 4.320 0.000 0.000 0.220 247 A C 2.356 179.958 177.584 0.029 0.000 1.185 247 A CA 2.242 54.325 52.037 0.075 0.000 0.639 247 A CB -1.810 17.291 19.000 0.167 0.000 0.820 247 A HN 0.041 nan 8.150 nan 0.000 0.451 248 V N -0.383 119.523 119.914 -0.013 0.000 2.223 248 V HA -0.242 3.878 4.120 0.000 0.000 0.244 248 V C 3.061 179.142 176.094 -0.022 0.000 1.045 248 V CA 2.125 64.404 62.300 -0.036 0.000 1.000 248 V CB -1.311 30.460 31.823 -0.086 0.000 0.635 248 V HN 0.635 nan 8.190 nan 0.000 0.445 249 A N -0.380 122.427 122.820 -0.022 0.000 2.076 249 A HA -0.113 4.207 4.320 0.000 0.000 0.220 249 A C 2.315 179.896 177.584 -0.005 0.000 1.160 249 A CA 2.088 54.116 52.037 -0.015 0.000 0.653 249 A CB -0.653 18.339 19.000 -0.013 0.000 0.801 249 A HN 0.616 nan 8.150 nan 0.000 0.455 250 A N -0.489 122.333 122.820 0.003 0.000 1.872 250 A HA -0.024 4.296 4.320 0.000 0.000 0.214 250 A C 2.216 179.804 177.584 0.005 0.000 1.187 250 A CA 1.629 53.670 52.037 0.007 0.000 0.614 250 A CB -0.459 18.551 19.000 0.015 0.000 0.826 250 A HN 0.514 nan 8.150 nan 0.000 0.442 251 M N -1.054 118.550 119.600 0.008 0.000 2.156 251 M HA -0.085 4.395 4.480 0.000 0.000 0.264 251 M C 2.351 178.652 176.300 0.001 0.000 1.067 251 M CA 1.587 56.892 55.300 0.007 0.000 1.131 251 M CB -0.336 32.273 32.600 0.015 0.000 1.368 251 M HN 0.484 nan 8.290 nan 0.000 0.416 252 R N 1.019 121.516 120.500 -0.005 0.000 2.083 252 R HA -0.238 4.102 4.340 0.000 0.000 0.237 252 R C 1.842 178.138 176.300 -0.006 0.000 1.137 252 R CA 2.220 58.315 56.100 -0.008 0.000 0.951 252 R CB -0.300 29.991 30.300 -0.014 0.000 0.851 252 R HN 0.321 nan 8.270 nan 0.000 0.434 253 E N -0.019 120.178 120.200 -0.005 0.000 2.085 253 E HA -0.152 4.198 4.350 0.000 0.000 0.194 253 E C 1.782 178.380 176.600 -0.003 0.000 0.994 253 E CA 1.759 58.156 56.400 -0.005 0.000 0.801 253 E CB -0.162 29.536 29.700 -0.004 0.000 0.743 253 E HN 0.507 nan 8.360 nan 0.000 0.453 254 A N -0.030 122.789 122.820 -0.002 0.000 1.929 254 A HA -0.125 4.195 4.320 0.000 0.000 0.216 254 A C 2.081 179.664 177.584 -0.002 0.000 1.176 254 A CA 1.374 53.410 52.037 -0.002 0.000 0.628 254 A CB -0.303 18.698 19.000 0.000 0.000 0.816 254 A HN 0.220 nan 8.150 nan 0.000 0.444 255 M N -0.747 118.852 119.600 -0.001 0.000 2.098 255 M HA -0.084 4.396 4.480 0.000 0.000 0.262 255 M C 1.905 178.204 176.300 -0.002 0.000 1.072 255 M CA 1.537 56.836 55.300 -0.001 0.000 1.133 255 M CB -1.520 31.079 32.600 -0.001 0.000 1.344 255 M HN 0.443 nan 8.290 nan 0.000 0.414 256 E N 0.379 120.576 120.200 -0.003 0.000 2.171 256 E HA -0.212 4.138 4.350 0.000 0.000 0.197 256 E C 2.068 178.666 176.600 -0.004 0.000 0.997 256 E CA 1.443 57.841 56.400 -0.004 0.000 0.810 256 E CB -0.072 29.625 29.700 -0.005 0.000 0.738 256 E HN 0.364 nan 8.360 nan 0.000 0.467 257 K N 0.110 120.508 120.400 -0.003 0.000 2.021 257 K HA -0.102 4.218 4.320 0.000 0.000 0.205 257 K C 2.145 178.743 176.600 -0.003 0.000 1.047 257 K CA 0.786 57.071 56.287 -0.003 0.000 0.943 257 K CB -0.130 32.368 32.500 -0.004 0.000 0.725 257 K HN 0.115 nan 8.250 nan 0.000 0.439 258 L N 2.025 123.246 121.223 -0.003 0.000 2.079 258 L HA -0.157 4.183 4.340 0.000 0.000 0.210 258 L C 2.092 178.961 176.870 -0.001 0.000 1.081 258 L CA 1.842 56.681 54.840 -0.002 0.000 0.752 258 L CB -0.431 41.627 42.059 -0.001 0.000 0.896 258 L HN 0.040 nan 8.230 nan 0.000 0.433 259 K N -0.510 119.889 120.400 -0.001 0.000 2.281 259 K HA -0.129 4.191 4.320 0.000 0.000 0.203 259 K C 2.113 178.712 176.600 -0.002 0.000 1.046 259 K CA 1.440 57.727 56.287 -0.001 0.000 0.938 259 K CB -0.045 32.454 32.500 -0.002 0.000 0.737 259 K HN 0.368 nan 8.250 nan 0.000 0.458 260 R N -1.009 119.490 120.500 -0.002 0.000 2.221 260 R HA 0.072 4.412 4.340 0.000 0.000 0.195 260 R C 0.769 177.068 176.300 -0.002 0.000 0.956 260 R CA 0.774 56.872 56.100 -0.002 0.000 1.064 260 R CB 0.335 30.634 30.300 -0.003 0.000 1.049 260 R HN 0.189 nan 8.270 nan 0.000 0.534 261 D N -0.927 119.472 120.400 -0.002 0.000 2.394 261 D HA 0.116 4.756 4.640 0.000 0.000 0.237 261 D C 0.985 177.284 176.300 -0.002 0.000 1.028 261 D CA 1.429 55.428 54.000 -0.002 0.000 0.937 261 D CB 0.070 40.868 40.800 -0.003 0.000 1.072 261 D HN 0.294 nan 8.370 nan 0.000 0.457 262 G N 0.278 109.078 108.800 -0.002 0.000 2.189 262 G HA2 0.022 3.982 3.960 0.000 0.000 0.113 262 G HA3 0.022 3.982 3.960 0.000 0.000 0.113 262 G C -0.343 174.556 174.900 -0.001 0.000 1.038 262 G CA -0.132 44.968 45.100 -0.001 0.000 0.704 262 G HN 0.261 nan 8.290 nan 0.000 0.490 263 I N -0.925 119.644 120.570 -0.002 0.000 2.728 263 I HA 0.476 4.646 4.170 0.000 0.000 0.286 263 I C -2.296 173.819 176.117 -0.004 0.000 1.623 263 I CA -1.452 59.846 61.300 -0.003 0.000 1.048 263 I CB 1.749 39.747 38.000 -0.003 0.000 1.474 263 I HN -0.090 nan 8.210 nan 0.000 0.439 264 P HA 0.183 nan 4.420 nan 0.000 0.222 264 P C 0.879 178.175 177.300 -0.008 0.000 1.153 264 P CA 1.433 64.529 63.100 -0.006 0.000 0.798 264 P CB 0.245 31.940 31.700 -0.008 0.000 0.796 265 G N -0.784 108.010 108.800 -0.009 0.000 2.179 265 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 265 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 265 G C 0.100 174.992 174.900 -0.012 0.000 1.010 265 G CA -0.167 44.928 45.100 -0.010 0.000 0.736 265 G HN 0.265 nan 8.290 nan 0.000 0.513 266 L N -0.098 121.116 121.223 -0.016 0.000 2.558 266 L HA 0.060 4.400 4.340 0.000 0.000 0.301 266 L C 1.114 177.971 176.870 -0.020 0.000 1.267 266 L CA 0.433 55.261 54.840 -0.020 0.000 0.854 266 L CB 0.260 42.302 42.059 -0.028 0.000 1.103 266 L HN 0.387 nan 8.230 nan 0.000 0.522 267 D N 0.502 120.889 120.400 -0.021 0.000 2.389 267 D HA 0.040 4.680 4.640 0.000 0.000 0.247 267 D C 0.828 177.114 176.300 -0.024 0.000 1.128 267 D CA -0.201 53.787 54.000 -0.020 0.000 0.884 267 D CB 1.004 41.793 40.800 -0.018 0.000 1.194 267 D HN 0.294 nan 8.370 nan 0.000 0.441 268 K N 1.732 122.120 120.400 -0.020 0.000 2.318 268 K HA -0.241 4.079 4.320 0.000 0.000 0.204 268 K C 1.580 178.165 176.600 -0.025 0.000 1.044 268 K CA 1.373 57.648 56.287 -0.020 0.000 0.932 268 K CB 0.025 32.517 32.500 -0.015 0.000 0.734 268 K HN 0.501 nan 8.250 nan 0.000 0.473 269 E N 0.651 120.836 120.200 -0.026 0.000 2.170 269 E HA -0.071 4.279 4.350 0.000 0.000 0.191 269 E C 0.594 177.169 176.600 -0.042 0.000 0.981 269 E CA 0.315 56.698 56.400 -0.029 0.000 0.830 269 E CB 0.106 29.792 29.700 -0.023 0.000 0.775 269 E HN 0.299 nan 8.360 nan 0.000 0.470 270 M N 3.518 123.089 119.600 -0.048 0.000 3.698 270 M HA 0.000 4.480 4.480 0.000 0.000 0.183 270 M C -0.128 176.117 176.300 -0.091 0.000 1.633 270 M CA 0.164 55.421 55.300 -0.072 0.000 1.740 270 M CB -0.292 32.269 32.600 -0.066 0.000 1.191 270 M HN -0.001 nan 8.290 nan 0.000 0.535 271 T N -1.609 112.891 114.554 -0.090 0.000 2.860 271 T HA 0.215 4.565 4.350 0.000 0.000 0.299 271 T C -1.895 172.690 174.700 -0.192 0.000 1.045 271 T CA -1.584 60.456 62.100 -0.101 0.000 1.071 271 T CB 0.607 69.437 68.868 -0.064 0.000 0.985 271 T HN 0.193 nan 8.240 nan 0.000 0.537 272 P HA -0.164 nan 4.420 nan 0.000 0.216 272 P C 1.642 178.556 177.300 -0.643 0.000 1.154 272 P CA 1.242 64.041 63.100 -0.503 0.000 0.865 272 P CB -0.022 31.520 31.700 -0.264 0.000 0.789 273 Q N -1.219 118.465 119.800 -0.194 0.000 2.077 273 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 273 Q C 2.215 178.167 176.000 -0.080 0.000 0.989 273 Q CA 1.524 57.319 55.803 -0.014 0.000 0.853 273 Q CB -1.257 27.509 28.738 0.046 0.000 0.907 273 Q HN 0.200 nan 8.270 nan 0.000 0.418 274 M N 0.114 119.649 119.600 -0.109 0.000 2.108 274 M HA -0.214 4.266 4.480 0.000 0.000 0.257 274 M C 1.562 177.779 176.300 -0.138 0.000 1.071 274 M CA 1.677 56.919 55.300 -0.097 0.000 1.093 274 M CB -0.366 32.182 32.600 -0.086 0.000 1.345 274 M HN 0.275 nan 8.290 nan 0.000 0.403 275 L N -0.501 120.552 121.223 -0.282 0.000 2.005 275 L HA -0.193 4.147 4.340 0.000 0.000 0.207 275 L C 2.513 179.293 176.870 -0.150 0.000 1.072 275 L CA 1.874 56.544 54.840 -0.284 0.000 0.744 275 L CB -1.898 39.912 42.059 -0.416 0.000 0.895 275 L HN 0.311 nan 8.230 nan 0.000 0.433 276 F N 0.238 120.169 119.950 -0.033 0.000 2.161 276 F HA -0.269 4.258 4.527 0.000 0.000 0.300 276 F C 2.864 178.633 175.800 -0.051 0.000 1.089 276 F CA 0.907 58.881 58.000 -0.044 0.000 1.282 276 F CB -0.475 38.492 39.000 -0.054 0.000 1.010 276 F HN 0.051 nan 8.300 nan 0.000 0.485 277 R N 0.954 121.525 120.500 0.118 0.000 2.096 277 R HA -0.160 4.180 4.340 0.000 0.000 0.240 277 R C 2.008 178.325 176.300 0.028 0.000 1.139 277 R CA 1.488 57.615 56.100 0.046 0.000 0.952 277 R CB -0.915 29.394 30.300 0.015 0.000 0.854 277 R HN 0.116 nan 8.270 nan 0.000 0.436 278 V N -0.702 119.221 119.914 0.015 0.000 2.660 278 V HA -0.294 3.826 4.120 0.000 0.000 0.257 278 V C 1.245 177.351 176.094 0.020 0.000 1.088 278 V CA 1.556 63.862 62.300 0.009 0.000 1.106 278 V CB -0.379 31.439 31.823 -0.009 0.000 0.686 278 V HN 0.525 nan 8.190 nan 0.000 0.481 279 C N 0.685 120.011 119.300 0.044 0.000 2.469 279 C HA 0.585 5.045 4.460 0.000 0.000 0.298 279 C C 1.563 176.568 174.990 0.024 0.000 1.436 279 C CA -0.311 58.730 59.018 0.039 0.000 1.783 279 C CB -1.056 26.724 27.740 0.067 0.000 2.726 279 C HN 0.782 nan 8.230 nan 0.000 0.541 280 G N 1.649 110.458 108.800 0.015 0.000 2.246 280 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 280 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 280 G C 0.691 175.576 174.900 -0.026 0.000 1.055 280 G CA 0.570 45.667 45.100 -0.005 0.000 0.851 280 G HN 0.613 nan 8.290 nan 0.000 0.500 281 L N -0.525 120.687 121.223 -0.018 0.000 2.042 281 L HA -0.013 4.327 4.340 0.000 0.000 0.210 281 L C 2.274 179.070 176.870 -0.123 0.000 1.076 281 L CA 2.941 57.732 54.840 -0.081 0.000 0.749 281 L CB -0.180 41.859 42.059 -0.033 0.000 0.893 281 L HN 0.261 nan 8.230 nan 0.000 0.432 282 D N -0.476 119.881 120.400 -0.072 0.000 2.117 282 D HA -0.168 4.472 4.640 0.000 0.000 0.197 282 D C 2.116 178.381 176.300 -0.058 0.000 0.987 282 D CA 1.364 55.323 54.000 -0.068 0.000 0.829 282 D CB 0.008 40.787 40.800 -0.034 0.000 0.961 282 D HN 0.442 nan 8.370 nan 0.000 0.460 283 E N 0.312 120.487 120.200 -0.042 0.000 2.072 283 E HA -0.042 4.308 4.350 0.000 0.000 0.190 283 E C 2.243 178.826 176.600 -0.028 0.000 0.982 283 E CA 0.729 57.114 56.400 -0.025 0.000 0.803 283 E CB -0.272 29.420 29.700 -0.014 0.000 0.755 283 E HN 0.057 nan 8.360 nan 0.000 0.453 284 S N 0.502 116.170 115.700 -0.052 0.000 2.368 284 S HA -0.148 4.322 4.470 0.000 0.000 0.225 284 S C 1.911 176.488 174.600 -0.039 0.000 1.030 284 S CA 1.277 59.450 58.200 -0.046 0.000 0.999 284 S CB -0.226 62.928 63.200 -0.077 0.000 0.844 284 S HN 0.221 nan 8.310 nan 0.000 0.459 285 M N 0.529 120.028 119.600 -0.168 0.000 2.557 285 M HA 0.023 4.503 4.480 0.000 0.000 0.259 285 M C 1.992 178.328 176.300 0.060 0.000 1.086 285 M CA 0.850 56.045 55.300 -0.176 0.000 1.096 285 M CB -0.063 32.275 32.600 -0.436 0.000 1.424 285 M HN 0.050 nan 8.290 nan 0.000 0.488 286 K N 0.361 120.773 120.400 0.019 0.000 2.128 286 K HA 0.025 4.345 4.320 0.000 0.000 0.202 286 K C 1.511 178.142 176.600 0.052 0.000 1.050 286 K CA 0.905 57.214 56.287 0.036 0.000 0.966 286 K CB -0.262 32.246 32.500 0.013 0.000 0.759 286 K HN 0.105 nan 8.250 nan 0.000 0.454 287 V N 1.297 121.240 119.914 0.048 0.000 2.392 287 V HA -0.240 3.880 4.120 0.000 0.000 0.249 287 V C 1.876 178.014 176.094 0.073 0.000 1.059 287 V CA 2.320 64.651 62.300 0.051 0.000 1.051 287 V CB -0.625 31.222 31.823 0.040 0.000 0.658 287 V HN 0.429 nan 8.190 nan 0.000 0.455 288 D N -0.183 120.297 120.400 0.133 0.000 2.178 288 D HA -0.071 4.569 4.640 0.000 0.000 0.202 288 D C 2.084 178.438 176.300 0.090 0.000 0.974 288 D CA 1.138 55.218 54.000 0.132 0.000 0.841 288 D CB -0.060 40.889 40.800 0.247 0.000 0.953 288 D HN 0.405 nan 8.370 nan 0.000 0.478 289 A N 0.132 123.018 122.820 0.110 0.000 1.841 289 A HA -0.199 4.121 4.320 0.000 0.000 0.214 289 A C 2.132 179.741 177.584 0.042 0.000 1.195 289 A CA 1.449 53.530 52.037 0.074 0.000 0.611 289 A CB -0.771 18.275 19.000 0.077 0.000 0.835 289 A HN 0.255 nan 8.150 nan 0.000 0.443 290 Q N -0.469 119.354 119.800 0.038 0.000 2.112 290 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 290 Q C 1.916 177.927 176.000 0.018 0.000 0.987 290 Q CA 1.568 57.385 55.803 0.025 0.000 0.858 290 Q CB -0.426 28.325 28.738 0.022 0.000 0.905 290 Q HN 0.645 nan 8.270 nan 0.000 0.420 291 A N 0.138 122.969 122.820 0.020 0.000 2.268 291 A HA 0.322 4.642 4.320 0.000 0.000 0.221 291 A C 1.310 178.895 177.584 0.003 0.000 1.287 291 A CA 0.578 52.621 52.037 0.010 0.000 0.902 291 A CB -0.859 18.147 19.000 0.011 0.000 0.877 291 A HN 0.487 nan 8.150 nan 0.000 0.487 292 G N -1.603 107.200 108.800 0.004 0.000 2.168 292 G HA2 -0.101 3.859 3.960 0.000 0.000 0.257 292 G HA3 -0.101 3.859 3.960 0.000 0.000 0.257 292 G C 0.621 175.512 174.900 -0.015 0.000 0.997 292 G CA 0.425 45.523 45.100 -0.003 0.000 0.708 292 G HN 1.453 nan 8.290 nan 0.000 0.520 293 G N -1.237 107.551 108.800 -0.019 0.000 2.367 293 G HA2 0.723 4.683 3.960 0.000 0.000 0.314 293 G HA3 0.723 4.683 3.960 0.000 0.000 0.314 293 G C 0.399 175.258 174.900 -0.068 0.000 1.130 293 G CA 0.156 45.225 45.100 -0.051 0.000 0.864 293 G HN 1.416 nan 8.290 nan 0.000 0.486 294 A N 1.265 124.025 122.820 -0.101 0.000 2.827 294 A HA 0.605 4.925 4.320 0.000 0.000 0.300 294 A C 1.588 179.062 177.584 -0.183 0.000 1.237 294 A CA 0.561 52.541 52.037 -0.096 0.000 0.964 294 A CB 0.050 19.013 19.000 -0.062 0.000 1.143 294 A HN 1.136 nan 8.150 nan 0.000 0.554 295 A N -0.973 121.622 122.820 -0.375 0.000 2.218 295 A HA 0.407 4.727 4.320 0.000 0.000 0.209 295 A C 0.841 177.985 177.584 -0.733 0.000 1.168 295 A CA 0.654 52.325 52.037 -0.610 0.000 0.804 295 A CB -0.450 18.050 19.000 -0.832 0.000 0.834 295 A HN 0.552 nan 8.150 nan 0.000 0.482 296 F N -0.482 119.462 119.950 -0.011 0.000 2.729 296 F HA 0.192 4.719 4.527 -0.000 0.000 0.315 296 F C -0.400 175.397 175.800 -0.004 0.000 1.102 296 F CA -1.164 56.831 58.000 -0.009 0.000 1.204 296 F CB 0.292 39.286 39.000 -0.010 0.000 1.052 296 F HN -0.060 nan 8.300 nan 0.000 0.551 297 D N 1.261 121.711 120.400 0.083 0.000 2.662 297 D HA 0.279 4.919 4.640 0.000 0.000 0.237 297 D C 1.136 177.479 176.300 0.071 0.000 1.154 297 D CA 2.062 56.097 54.000 0.059 0.000 0.861 297 D CB 0.535 41.343 40.800 0.013 0.000 1.146 297 D HN 0.545 nan 8.370 nan 0.000 0.518 298 G N 1.006 109.849 108.800 0.071 0.000 2.699 298 G HA2 0.186 4.146 3.960 0.000 0.000 0.198 298 G HA3 0.186 4.146 3.960 0.000 0.000 0.198 298 G C 0.645 175.583 174.900 0.063 0.000 1.033 298 G CA 0.137 45.271 45.100 0.058 0.000 0.728 298 G HN 1.374 nan 8.290 nan 0.000 0.484 299 G N -1.930 106.924 108.800 0.089 0.000 2.655 299 G HA2 0.219 4.179 3.960 0.000 0.000 0.680 299 G HA3 0.219 4.179 3.960 0.000 0.000 0.680 299 G C 0.351 175.299 174.900 0.080 0.000 1.302 299 G CA 0.158 45.300 45.100 0.069 0.000 0.872 299 G HN 1.308 nan 8.290 nan 0.000 0.540 300 V N 0.568 120.513 119.914 0.051 0.000 3.578 300 V HA 0.224 4.344 4.120 0.000 0.000 0.290 300 V C 0.559 176.687 176.094 0.056 0.000 1.376 300 V CA 0.861 63.195 62.300 0.058 0.000 1.083 300 V CB 0.307 32.149 31.823 0.031 0.000 0.911 300 V HN 0.618 nan 8.190 nan 0.000 0.433 301 D N 0.861 121.287 120.400 0.044 0.000 2.177 301 D HA 0.568 5.208 4.640 0.000 0.000 0.247 301 D C 0.058 176.378 176.300 0.034 0.000 1.063 301 D CA 0.271 54.293 54.000 0.037 0.000 0.867 301 D CB 2.186 43.002 40.800 0.026 0.000 1.168 301 D HN 0.196 nan 8.370 nan 0.000 0.445 302 L N 0.000 121.242 121.223 0.032 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.856 54.840 0.027 0.000 0.813 302 L CB 0.000 42.077 42.059 0.029 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502