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 3fa4_1_F DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KXXXXXXGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA G 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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 M N 2.035 121.640 119.600 0.008 0.000 2.238 3 M HA 0.377 4.856 4.480 -0.001 0.000 0.350 3 M C -0.080 176.227 176.300 0.012 0.000 1.321 3 M CA -0.007 55.299 55.300 0.009 0.000 1.097 3 M CB 0.736 33.341 32.600 0.008 0.000 1.713 3 M HN 0.067 nan 8.290 nan 0.000 0.455 4 V N 0.559 120.480 119.914 0.012 0.000 2.823 4 V HA 0.842 4.962 4.120 -0.001 0.000 0.312 4 V C -0.560 175.543 176.094 0.016 0.000 1.072 4 V CA -0.653 61.655 62.300 0.014 0.000 0.937 4 V CB 1.853 33.684 31.823 0.012 0.000 1.013 4 V HN 0.843 nan 8.190 nan 0.000 0.430 5 T N 1.867 116.433 114.554 0.020 0.000 2.887 5 T HA 0.694 5.044 4.350 -0.001 0.000 0.288 5 T C 1.015 175.729 174.700 0.024 0.000 1.021 5 T CA 0.165 62.279 62.100 0.023 0.000 1.000 5 T CB 1.817 70.704 68.868 0.033 0.000 1.034 5 T HN 1.523 nan 8.240 nan 0.000 0.467 6 A N 2.613 125.446 122.820 0.023 0.000 2.172 6 A HA 0.324 4.643 4.320 -0.001 0.000 0.216 6 A C 2.386 179.987 177.584 0.028 0.000 1.154 6 A CA 1.551 53.601 52.037 0.023 0.000 0.701 6 A CB -0.968 18.044 19.000 0.020 0.000 0.789 6 A HN 1.113 nan 8.150 nan 0.000 0.465 7 A N -0.553 122.290 122.820 0.038 0.000 1.933 7 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 7 A C 2.272 179.876 177.584 0.032 0.000 1.175 7 A CA 2.258 54.322 52.037 0.044 0.000 0.628 7 A CB -1.017 18.021 19.000 0.064 0.000 0.814 7 A HN 0.430 nan 8.150 nan 0.000 0.444 8 T N 0.131 114.703 114.554 0.030 0.000 2.701 8 T HA -0.103 4.247 4.350 -0.001 0.000 0.263 8 T C 2.263 176.975 174.700 0.020 0.000 1.040 8 T CA 1.605 63.720 62.100 0.025 0.000 1.147 8 T CB -0.421 68.462 68.868 0.024 0.000 0.865 8 T HN 0.518 nan 8.240 nan 0.000 0.426 9 S N 1.772 117.483 115.700 0.019 0.000 2.365 9 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 9 S C 1.984 176.592 174.600 0.013 0.000 1.039 9 S CA 1.135 59.344 58.200 0.016 0.000 1.033 9 S CB -0.586 62.624 63.200 0.016 0.000 0.887 9 S HN 0.311 nan 8.310 nan 0.000 0.447 10 L N 1.730 122.959 121.223 0.011 0.000 2.072 10 L HA 0.084 4.423 4.340 -0.001 0.000 0.205 10 L C 2.282 179.151 176.870 -0.002 0.000 1.079 10 L CA 1.539 56.380 54.840 0.002 0.000 0.752 10 L CB -0.511 41.548 42.059 0.000 0.000 0.906 10 L HN 0.094 nan 8.230 nan 0.000 0.436 11 R N -0.316 120.187 120.500 0.005 0.000 2.122 11 R HA -0.241 4.099 4.340 -0.001 0.000 0.236 11 R C 2.486 178.792 176.300 0.011 0.000 1.129 11 R CA 2.424 58.528 56.100 0.007 0.000 0.925 11 R CB -0.289 30.020 30.300 0.015 0.000 0.850 11 R HN 0.291 nan 8.270 nan 0.000 0.431 12 R N -0.581 119.927 120.500 0.014 0.000 2.081 12 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 12 R C 2.340 178.650 176.300 0.016 0.000 1.131 12 R CA 1.485 57.594 56.100 0.016 0.000 0.960 12 R CB -0.384 29.926 30.300 0.017 0.000 0.856 12 R HN 0.369 nan 8.270 nan 0.000 0.436 13 A N 0.874 123.702 122.820 0.013 0.000 1.933 13 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 13 A C 2.049 179.641 177.584 0.015 0.000 1.175 13 A CA 1.166 53.212 52.037 0.015 0.000 0.628 13 A CB -0.484 18.523 19.000 0.012 0.000 0.814 13 A HN 0.214 nan 8.150 nan 0.000 0.444 14 L N -0.791 120.434 121.223 0.004 0.000 2.456 14 L HA -0.125 4.215 4.340 -0.001 0.000 0.224 14 L C 2.071 178.950 176.870 0.014 0.000 1.148 14 L CA 0.991 55.831 54.840 -0.000 0.000 0.825 14 L CB -0.280 41.764 42.059 -0.025 0.000 0.937 14 L HN 0.454 nan 8.230 nan 0.000 0.450 15 E N -1.010 119.202 120.200 0.020 0.000 2.400 15 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 15 E C 0.600 177.217 176.600 0.028 0.000 1.012 15 E CA -0.247 56.169 56.400 0.027 0.000 0.875 15 E CB 0.232 29.947 29.700 0.026 0.000 0.859 15 E HN 0.231 nan 8.360 nan 0.000 0.498 16 N N 1.487 120.203 118.700 0.028 0.000 2.442 16 N HA 0.021 4.761 4.740 -0.001 0.000 0.265 16 N C -2.027 173.505 175.510 0.037 0.000 1.138 16 N CA -1.622 51.447 53.050 0.031 0.000 0.956 16 N CB 1.247 39.752 38.487 0.031 0.000 1.067 16 N HN -0.187 nan 8.380 nan 0.000 0.474 17 P HA -0.043 nan 4.420 nan 0.000 0.219 17 P C -0.128 177.198 177.300 0.044 0.000 1.146 17 P CA 1.129 64.250 63.100 0.036 0.000 0.808 17 P CB 0.364 32.080 31.700 0.026 0.000 0.779 18 D N -1.855 118.573 120.400 0.045 0.000 2.369 18 D HA 0.031 4.670 4.640 -0.001 0.000 0.211 18 D C 0.666 177.017 176.300 0.086 0.000 1.077 18 D CA 0.338 54.369 54.000 0.051 0.000 0.842 18 D CB -0.102 40.718 40.800 0.034 0.000 0.947 18 D HN 0.172 nan 8.370 nan 0.000 0.509 19 S N 0.372 116.128 115.700 0.092 0.000 2.580 19 S HA 0.427 4.896 4.470 -0.001 0.000 0.274 19 S C -0.480 174.242 174.600 0.202 0.000 1.329 19 S CA -0.568 57.700 58.200 0.115 0.000 1.036 19 S CB 0.935 64.176 63.200 0.068 0.000 0.919 19 S HN 0.079 nan 8.310 nan 0.000 0.515 20 F N 2.544 122.503 119.950 0.015 0.000 2.630 20 F HA 0.565 5.092 4.527 -0.001 0.000 0.325 20 F C -1.747 174.064 175.800 0.018 0.000 1.184 20 F CA -1.045 56.965 58.000 0.015 0.000 1.011 20 F CB 0.967 39.982 39.000 0.025 0.000 1.268 20 F HN 0.554 nan 8.300 nan 0.000 0.480 21 I N 6.687 126.915 120.570 -0.570 0.000 2.315 21 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 21 I C -0.693 175.088 176.117 -0.561 0.000 1.006 21 I CA -0.590 60.469 61.300 -0.403 0.000 1.265 21 I CB 1.446 39.289 38.000 -0.262 0.000 1.387 21 I HN 0.330 nan 8.210 nan 0.000 0.475 22 V N 6.340 126.118 119.914 -0.226 0.000 2.328 22 V HA 0.717 4.836 4.120 -0.001 0.000 0.278 22 V C 0.208 176.322 176.094 0.033 0.000 1.021 22 V CA -0.563 61.694 62.300 -0.072 0.000 0.838 22 V CB 1.117 33.069 31.823 0.216 0.000 0.999 22 V HN 0.806 nan 8.190 nan 0.000 0.447 23 A N 8.000 130.770 122.820 -0.082 0.000 2.409 23 A HA 0.838 5.157 4.320 -0.001 0.000 0.300 23 A C -2.810 174.774 177.584 0.000 0.000 1.273 23 A CA -1.674 50.344 52.037 -0.031 0.000 0.774 23 A CB 1.109 20.091 19.000 -0.030 0.000 1.144 23 A HN 0.563 nan 8.150 nan 0.000 0.472 24 P HA 0.300 nan 4.420 nan 0.000 0.275 24 P C 0.542 177.883 177.300 0.069 0.000 1.227 24 P CA 0.256 63.338 63.100 -0.030 0.000 0.781 24 P CB 1.135 32.551 31.700 -0.474 0.000 0.906 25 G N 1.367 110.286 108.800 0.199 0.000 2.442 25 G HA2 0.462 4.421 3.960 -0.001 0.000 0.249 25 G HA3 0.462 4.421 3.960 -0.001 0.000 0.249 25 G C -0.930 174.050 174.900 0.132 0.000 1.263 25 G CA -0.148 45.111 45.100 0.266 0.000 0.846 25 G HN 0.436 nan 8.290 nan 0.000 0.555 26 V N 2.382 122.345 119.914 0.082 0.000 3.012 26 V HA 0.525 4.645 4.120 -0.001 0.000 0.307 26 V C -0.464 175.639 176.094 0.015 0.000 1.166 26 V CA -0.589 61.706 62.300 -0.009 0.000 0.974 26 V CB 2.191 33.971 31.823 -0.072 0.000 1.040 26 V HN 0.928 nan 8.190 nan 0.000 0.428 27 Y N 1.553 121.804 120.300 -0.082 0.000 2.729 27 Y HA 0.597 5.147 4.550 -0.000 0.000 0.266 27 Y C -0.102 175.751 175.900 -0.077 0.000 1.064 27 Y CA -0.232 57.817 58.100 -0.084 0.000 1.251 27 Y CB 0.432 38.846 38.460 -0.077 0.000 1.379 27 Y HN 0.602 nan 8.280 nan 0.000 0.569 28 D N -0.556 119.572 120.400 -0.454 0.000 2.768 28 D HA 0.272 4.912 4.640 -0.001 0.000 0.327 28 D C 1.031 177.161 176.300 -0.283 0.000 1.302 28 D CA -0.235 53.576 54.000 -0.315 0.000 0.897 28 D CB 0.866 41.480 40.800 -0.309 0.000 1.420 28 D HN 0.035 nan 8.370 nan 0.000 0.494 29 G N -0.374 108.313 108.800 -0.188 0.000 2.448 29 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.218 29 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.218 29 G C 1.444 176.258 174.900 -0.142 0.000 1.135 29 G CA 0.366 45.383 45.100 -0.138 0.000 0.784 29 G HN 0.346 nan 8.290 nan 0.000 0.543 30 L N 1.247 122.363 121.223 -0.177 0.000 2.044 30 L HA -0.071 4.269 4.340 -0.001 0.000 0.205 30 L C 3.289 180.057 176.870 -0.171 0.000 1.075 30 L CA 1.561 56.315 54.840 -0.144 0.000 0.747 30 L CB -0.196 41.786 42.059 -0.129 0.000 0.903 30 L HN 0.402 nan 8.230 nan 0.000 0.435 31 S N -0.365 115.155 115.700 -0.300 0.000 2.402 31 S HA -0.097 4.372 4.470 -0.001 0.000 0.229 31 S C 2.047 176.547 174.600 -0.166 0.000 1.021 31 S CA 0.709 58.748 58.200 -0.269 0.000 0.974 31 S CB -0.392 62.511 63.200 -0.494 0.000 0.800 31 S HN 0.398 nan 8.310 nan 0.000 0.484 32 A N 3.349 126.067 122.820 -0.170 0.000 1.845 32 A HA -0.078 4.242 4.320 -0.001 0.000 0.215 32 A C 2.376 179.930 177.584 -0.050 0.000 1.195 32 A CA 1.269 53.246 52.037 -0.099 0.000 0.616 32 A CB -0.628 18.309 19.000 -0.106 0.000 0.832 32 A HN 0.356 nan 8.150 nan 0.000 0.443 33 R N -0.403 120.066 120.500 -0.051 0.000 2.113 33 R HA -0.151 4.189 4.340 -0.001 0.000 0.244 33 R C 2.094 178.392 176.300 -0.003 0.000 1.142 33 R CA 1.654 57.742 56.100 -0.021 0.000 0.953 33 R CB -1.386 28.899 30.300 -0.024 0.000 0.860 33 R HN 0.446 nan 8.270 nan 0.000 0.438 34 V N 0.892 120.796 119.914 -0.016 0.000 2.453 34 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 34 V C 2.541 178.670 176.094 0.058 0.000 1.048 34 V CA 1.577 63.884 62.300 0.011 0.000 1.049 34 V CB -0.777 31.042 31.823 -0.007 0.000 0.672 34 V HN 0.327 nan 8.190 nan 0.000 0.457 35 A N 0.038 122.887 122.820 0.048 0.000 1.902 35 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 35 A C 2.121 179.846 177.584 0.236 0.000 1.181 35 A CA 1.549 53.660 52.037 0.124 0.000 0.623 35 A CB -0.539 18.453 19.000 -0.015 0.000 0.818 35 A HN 0.374 nan 8.150 nan 0.000 0.443 36 L N 0.436 121.734 121.223 0.126 0.000 2.012 36 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 36 L C 2.756 179.677 176.870 0.086 0.000 1.073 36 L CA 2.353 57.256 54.840 0.105 0.000 0.748 36 L CB -1.546 40.544 42.059 0.052 0.000 0.891 36 L HN 0.386 nan 8.230 nan 0.000 0.431 37 S N -0.258 115.482 115.700 0.067 0.000 2.399 37 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 37 S C 1.987 176.610 174.600 0.038 0.000 1.022 37 S CA 0.957 59.182 58.200 0.042 0.000 0.983 37 S CB -0.313 62.906 63.200 0.031 0.000 0.803 37 S HN 0.501 nan 8.310 nan 0.000 0.480 38 A N 0.432 123.302 122.820 0.084 0.000 2.167 38 A HA 0.461 4.780 4.320 -0.001 0.000 0.214 38 A C 1.700 179.208 177.584 -0.127 0.000 1.151 38 A CA 0.987 53.053 52.037 0.049 0.000 0.735 38 A CB -0.580 18.543 19.000 0.204 0.000 0.802 38 A HN 0.906 nan 8.150 nan 0.000 0.467 39 G N -2.520 106.226 108.800 -0.090 0.000 2.175 39 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.182 39 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.182 39 G C -0.045 174.741 174.900 -0.191 0.000 1.003 39 G CA -0.296 44.706 45.100 -0.163 0.000 0.666 39 G HN 0.254 nan 8.290 nan 0.000 0.506 40 F N 1.488 121.452 119.950 0.024 0.000 2.484 40 F HA 0.398 4.925 4.527 -0.001 0.000 0.360 40 F C 1.144 176.958 175.800 0.024 0.000 1.101 40 F CA 0.036 58.056 58.000 0.033 0.000 1.251 40 F CB 0.884 39.911 39.000 0.045 0.000 1.132 40 F HN -0.068 nan 8.300 nan 0.000 0.570 41 D N 2.082 122.599 120.400 0.197 0.000 2.363 41 D HA 0.332 4.971 4.640 -0.001 0.000 0.214 41 D C -0.009 176.350 176.300 0.097 0.000 1.093 41 D CA 0.365 54.431 54.000 0.109 0.000 0.837 41 D CB 0.578 41.419 40.800 0.068 0.000 0.948 41 D HN 0.458 nan 8.370 nan 0.000 0.507 42 A N 0.246 123.144 122.820 0.130 0.000 2.612 42 A HA 0.685 5.004 4.320 -0.001 0.000 0.293 42 A C -1.628 175.999 177.584 0.072 0.000 1.075 42 A CA -0.580 51.501 52.037 0.073 0.000 0.680 42 A CB 1.213 20.231 19.000 0.029 0.000 1.279 42 A HN 0.052 nan 8.150 nan 0.000 0.411 43 L N 0.567 121.821 121.223 0.050 0.000 2.393 43 L HA 0.589 4.929 4.340 -0.001 0.000 0.260 43 L C -1.458 175.467 176.870 0.091 0.000 1.002 43 L CA -0.770 54.096 54.840 0.043 0.000 0.818 43 L CB 2.434 44.498 42.059 0.008 0.000 1.369 43 L HN 0.837 nan 8.230 nan 0.000 0.412 44 Y N 2.794 123.083 120.300 -0.018 0.000 2.332 44 Y HA 0.432 4.981 4.550 -0.001 0.000 0.326 44 Y C -0.448 175.479 175.900 0.044 0.000 0.978 44 Y CA -0.882 57.226 58.100 0.013 0.000 1.205 44 Y CB 1.635 40.096 38.460 0.002 0.000 1.131 44 Y HN 0.547 nan 8.280 nan 0.000 0.462 45 M N 7.004 126.224 119.600 -0.633 0.000 2.193 45 M HA 0.150 4.629 4.480 -0.001 0.000 0.342 45 M C -0.173 175.641 176.300 -0.809 0.000 1.413 45 M CA 0.109 55.095 55.300 -0.524 0.000 1.191 45 M CB 0.225 32.660 32.600 -0.274 0.000 1.633 45 M HN 0.853 nan 8.290 nan 0.000 0.458 46 T N 3.147 117.407 114.554 -0.490 0.000 2.851 46 T HA 0.341 4.691 4.350 -0.001 0.000 0.298 46 T C 1.192 175.916 174.700 0.040 0.000 0.977 46 T CA 0.169 62.207 62.100 -0.103 0.000 1.126 46 T CB 0.974 69.966 68.868 0.206 0.000 0.916 46 T HN 0.866 nan 8.240 nan 0.000 0.529 47 G N 2.956 111.838 108.800 0.136 0.000 2.494 47 G HA2 0.150 4.109 3.960 -0.001 0.000 0.216 47 G HA3 0.150 4.109 3.960 -0.001 0.000 0.216 47 G C 1.718 176.712 174.900 0.157 0.000 1.140 47 G CA 0.608 45.797 45.100 0.148 0.000 0.801 47 G HN 0.923 nan 8.290 nan 0.000 0.536 48 A N 1.056 123.990 122.820 0.191 0.000 1.908 48 A HA 0.130 4.449 4.320 -0.001 0.000 0.218 48 A C 2.635 180.284 177.584 0.108 0.000 1.181 48 A CA 2.132 54.278 52.037 0.181 0.000 0.627 48 A CB -0.941 18.221 19.000 0.270 0.000 0.818 48 A HN 0.459 nan 8.150 nan 0.000 0.445 49 G N -1.564 107.275 108.800 0.064 0.000 2.421 49 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.217 49 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.217 49 G C 1.516 176.415 174.900 -0.002 0.000 1.143 49 G CA 1.482 46.524 45.100 -0.097 0.000 0.784 49 G HN 0.433 nan 8.290 nan 0.000 0.541 50 T N 1.908 116.513 114.554 0.085 0.000 2.684 50 T HA -0.052 4.298 4.350 -0.001 0.000 0.267 50 T C 2.832 177.582 174.700 0.084 0.000 1.036 50 T CA 1.550 63.702 62.100 0.088 0.000 1.148 50 T CB -0.414 68.499 68.868 0.074 0.000 0.863 50 T HN 0.352 nan 8.240 nan 0.000 0.436 51 A N 1.587 124.478 122.820 0.117 0.000 1.908 51 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 51 A C 2.668 180.312 177.584 0.101 0.000 1.181 51 A CA 2.018 54.150 52.037 0.158 0.000 0.627 51 A CB -1.186 17.899 19.000 0.141 0.000 0.818 51 A HN 0.529 nan 8.150 nan 0.000 0.445 52 A N -1.184 121.649 122.820 0.021 0.000 1.902 52 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 52 A C 2.490 180.049 177.584 -0.042 0.000 1.181 52 A CA 2.347 54.361 52.037 -0.039 0.000 0.623 52 A CB -0.733 18.176 19.000 -0.151 0.000 0.818 52 A HN 0.587 nan 8.150 nan 0.000 0.443 53 S N -1.277 114.403 115.700 -0.034 0.000 2.398 53 S HA -0.055 4.414 4.470 -0.001 0.000 0.220 53 S C 2.032 176.623 174.600 -0.014 0.000 1.046 53 S CA 1.223 59.438 58.200 0.025 0.000 0.953 53 S CB -0.545 62.781 63.200 0.209 0.000 0.856 53 S HN 0.850 nan 8.310 nan 0.000 0.506 54 V N 1.082 120.949 119.914 -0.079 0.000 2.427 54 V HA -0.013 4.107 4.120 -0.001 0.000 0.248 54 V C 1.645 177.499 176.094 -0.399 0.000 1.051 54 V CA 2.016 64.151 62.300 -0.275 0.000 1.048 54 V CB -0.648 30.963 31.823 -0.353 0.000 0.666 54 V HN 0.683 nan 8.190 nan 0.000 0.456 55 H N -0.380 118.701 119.070 0.019 0.000 3.046 55 H HA 0.369 4.924 4.556 -0.001 0.000 0.262 55 H C 1.834 177.169 175.328 0.012 0.000 1.044 55 H CA 0.574 56.631 56.048 0.015 0.000 1.209 55 H CB 0.796 30.569 29.762 0.019 0.000 1.507 55 H HN 0.593 nan 8.280 nan 0.000 0.507 56 G N 1.683 110.537 108.800 0.089 0.000 2.160 56 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.251 56 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.251 56 G C 0.151 175.088 174.900 0.062 0.000 1.008 56 G CA 0.550 45.683 45.100 0.055 0.000 0.724 56 G HN 0.362 nan 8.290 nan 0.000 0.514 57 Q N -0.605 119.247 119.800 0.087 0.000 2.359 57 Q HA 0.846 5.185 4.340 -0.001 0.000 0.275 57 Q C 0.436 176.474 176.000 0.063 0.000 1.082 57 Q CA 0.266 56.113 55.803 0.074 0.000 0.849 57 Q CB 1.576 30.365 28.738 0.085 0.000 1.377 57 Q HN 0.949 nan 8.270 nan 0.000 0.452 58 A N 0.707 123.559 122.820 0.052 0.000 2.287 58 A HA 0.253 4.573 4.320 -0.001 0.000 0.273 58 A C -0.512 177.111 177.584 0.064 0.000 1.091 58 A CA -0.230 51.841 52.037 0.057 0.000 0.817 58 A CB 0.147 19.174 19.000 0.045 0.000 1.069 58 A HN 0.713 nan 8.150 nan 0.000 0.492 59 D N 0.776 121.221 120.400 0.075 0.000 2.498 59 D HA 0.307 4.947 4.640 -0.001 0.000 0.229 59 D C -0.170 176.167 176.300 0.062 0.000 1.188 59 D CA 0.404 54.455 54.000 0.085 0.000 1.028 59 D CB -0.585 40.278 40.800 0.105 0.000 1.087 59 D HN 0.354 nan 8.370 nan 0.000 0.510 60 L N 1.784 123.037 121.223 0.050 0.000 3.366 60 L HA 0.365 4.704 4.340 -0.001 0.000 0.304 60 L C 1.277 178.164 176.870 0.028 0.000 1.292 60 L CA -0.316 54.543 54.840 0.032 0.000 1.012 60 L CB 0.608 42.680 42.059 0.021 0.000 1.414 60 L HN 0.487 nan 8.230 nan 0.000 0.603 61 G N 0.388 109.215 108.800 0.045 0.000 2.149 61 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.235 61 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.235 61 G C 0.569 175.491 174.900 0.037 0.000 1.018 61 G CA 0.091 45.220 45.100 0.048 0.000 0.728 61 G HN 0.206 nan 8.290 nan 0.000 0.508 62 I N 0.098 120.676 120.570 0.013 0.000 3.228 62 I HA 0.142 4.312 4.170 -0.001 0.000 0.279 62 I C 1.672 177.706 176.117 -0.138 0.000 1.221 62 I CA -0.280 60.969 61.300 -0.085 0.000 1.458 62 I CB -0.858 37.053 38.000 -0.148 0.000 1.105 62 I HN 0.306 nan 8.210 nan 0.000 0.445 63 C N 2.832 122.146 119.300 0.024 0.000 2.514 63 C HA 0.399 4.859 4.460 -0.001 0.000 0.392 63 C C 1.453 176.504 174.990 0.103 0.000 1.294 63 C CA -0.473 58.611 59.018 0.110 0.000 1.957 63 C CB 0.220 28.079 27.740 0.197 0.000 2.541 63 C HN 0.512 nan 8.230 nan 0.000 0.569 64 T N 1.107 115.677 114.554 0.026 0.000 2.881 64 T HA 0.294 4.643 4.350 -0.001 0.000 0.278 64 T C 1.046 175.518 174.700 -0.381 0.000 0.982 64 T CA -0.729 61.324 62.100 -0.078 0.000 0.989 64 T CB 0.553 69.395 68.868 -0.044 0.000 1.058 64 T HN 0.470 nan 8.240 nan 0.000 0.529 65 L N 1.445 122.255 121.223 -0.688 0.000 2.081 65 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 65 L C 1.889 178.572 176.870 -0.311 0.000 1.080 65 L CA 1.995 56.365 54.840 -0.783 0.000 0.754 65 L CB -1.499 40.240 42.059 -0.534 0.000 0.893 65 L HN 0.717 nan 8.230 nan 0.000 0.433 66 N N 0.053 118.647 118.700 -0.177 0.000 2.120 66 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 66 N C 1.474 176.942 175.510 -0.071 0.000 1.024 66 N CA 1.684 54.680 53.050 -0.090 0.000 0.852 66 N CB -0.500 37.958 38.487 -0.048 0.000 1.003 66 N HN 0.474 nan 8.380 nan 0.000 0.424 67 D N -0.007 120.364 120.400 -0.048 0.000 2.117 67 D HA -0.070 4.569 4.640 -0.001 0.000 0.198 67 D C 1.767 178.046 176.300 -0.036 0.000 0.982 67 D CA 0.880 54.876 54.000 -0.007 0.000 0.828 67 D CB -0.069 40.803 40.800 0.120 0.000 0.967 67 D HN 0.237 nan 8.370 nan 0.000 0.464 68 M N 0.203 119.767 119.600 -0.060 0.000 2.193 68 M HA -0.015 4.464 4.480 -0.001 0.000 0.265 68 M C 2.169 178.425 176.300 -0.073 0.000 1.071 68 M CA 0.554 55.844 55.300 -0.017 0.000 1.140 68 M CB -0.606 32.033 32.600 0.065 0.000 1.369 68 M HN -0.052 nan 8.290 nan 0.000 0.423 69 R N 0.903 121.375 120.500 -0.047 0.000 2.083 69 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 69 R C 1.938 178.150 176.300 -0.147 0.000 1.137 69 R CA 1.937 57.974 56.100 -0.104 0.000 0.951 69 R CB -0.493 29.817 30.300 0.016 0.000 0.851 69 R HN 0.341 nan 8.270 nan 0.000 0.434 70 A N 0.956 123.716 122.820 -0.099 0.000 1.902 70 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 70 A C 2.019 179.539 177.584 -0.107 0.000 1.181 70 A CA 1.777 53.760 52.037 -0.090 0.000 0.623 70 A CB -0.699 18.260 19.000 -0.069 0.000 0.818 70 A HN 0.440 nan 8.150 nan 0.000 0.443 71 N N 0.134 118.769 118.700 -0.109 0.000 2.106 71 N HA -0.068 4.671 4.740 -0.001 0.000 0.188 71 N C 1.817 177.237 175.510 -0.150 0.000 1.029 71 N CA 1.859 54.843 53.050 -0.110 0.000 0.848 71 N CB -0.440 38.000 38.487 -0.078 0.000 1.007 71 N HN 0.358 nan 8.380 nan 0.000 0.423 72 A N 0.506 123.192 122.820 -0.223 0.000 1.908 72 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 72 A C 2.148 179.587 177.584 -0.241 0.000 1.181 72 A CA 1.833 53.689 52.037 -0.302 0.000 0.627 72 A CB -0.768 17.858 19.000 -0.623 0.000 0.818 72 A HN 0.555 nan 8.150 nan 0.000 0.445 73 E N -1.094 118.979 120.200 -0.212 0.000 2.072 73 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 73 E C 2.054 178.592 176.600 -0.104 0.000 0.985 73 E CA 1.062 57.377 56.400 -0.142 0.000 0.801 73 E CB -0.191 29.441 29.700 -0.112 0.000 0.750 73 E HN 0.581 nan 8.360 nan 0.000 0.452 74 M N 0.873 120.412 119.600 -0.102 0.000 2.065 74 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 74 M C 2.124 178.374 176.300 -0.084 0.000 1.071 74 M CA 1.586 56.836 55.300 -0.084 0.000 1.109 74 M CB -0.470 32.081 32.600 -0.081 0.000 1.313 74 M HN 0.180 nan 8.290 nan 0.000 0.408 75 I N 0.007 120.517 120.570 -0.099 0.000 2.361 75 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 75 I C 2.176 178.249 176.117 -0.074 0.000 1.133 75 I CA 1.046 62.291 61.300 -0.092 0.000 1.413 75 I CB -0.299 37.635 38.000 -0.109 0.000 1.073 75 I HN 0.283 nan 8.210 nan 0.000 0.424 76 S N 0.236 115.888 115.700 -0.080 0.000 2.481 76 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 76 S C 1.423 175.999 174.600 -0.040 0.000 0.996 76 S CA 0.785 58.950 58.200 -0.059 0.000 0.942 76 S CB -0.138 63.020 63.200 -0.070 0.000 0.768 76 S HN 0.446 nan 8.310 nan 0.000 0.520 77 N N 0.231 118.904 118.700 -0.044 0.000 2.177 77 N HA 0.324 5.064 4.740 -0.001 0.000 0.218 77 N C 0.930 176.422 175.510 -0.030 0.000 1.182 77 N CA 0.022 53.052 53.050 -0.034 0.000 0.882 77 N CB 0.389 38.853 38.487 -0.037 0.000 1.052 77 N HN 0.313 nan 8.380 nan 0.000 0.519 78 I N -0.192 120.358 120.570 -0.032 0.000 2.163 78 I HA -0.120 4.049 4.170 -0.001 0.000 0.240 78 I C 0.948 177.057 176.117 -0.014 0.000 1.081 78 I CA 1.148 62.433 61.300 -0.026 0.000 1.353 78 I CB 0.185 38.166 38.000 -0.031 0.000 1.054 78 I HN -0.060 nan 8.210 nan 0.000 0.407 79 S N 0.479 116.173 115.700 -0.010 0.000 2.539 79 S HA 0.340 4.809 4.470 -0.001 0.000 0.235 79 S C -1.937 172.663 174.600 -0.001 0.000 1.326 79 S CA -1.490 56.709 58.200 -0.002 0.000 1.183 79 S CB 0.740 63.945 63.200 0.007 0.000 1.073 79 S HN -0.119 nan 8.310 nan 0.000 0.480 80 P HA -0.071 nan 4.420 nan 0.000 0.223 80 P C 1.206 178.509 177.300 0.005 0.000 1.144 80 P CA 0.932 64.031 63.100 -0.002 0.000 0.783 80 P CB -0.079 31.619 31.700 -0.003 0.000 0.771 81 S N -3.135 112.569 115.700 0.008 0.000 2.524 81 S HA 0.066 4.536 4.470 -0.001 0.000 0.216 81 S C 0.834 175.444 174.600 0.016 0.000 0.987 81 S CA -0.056 58.151 58.200 0.012 0.000 0.909 81 S CB -1.088 62.119 63.200 0.011 0.000 0.781 81 S HN -0.019 nan 8.310 nan 0.000 0.521 82 T N 5.951 120.515 114.554 0.017 0.000 2.723 82 T HA 0.372 4.721 4.350 -0.001 0.000 0.297 82 T C -2.742 171.970 174.700 0.021 0.000 0.925 82 T CA -1.316 60.798 62.100 0.024 0.000 1.030 82 T CB 0.991 69.877 68.868 0.031 0.000 0.905 82 T HN 0.256 nan 8.240 nan 0.000 0.502 83 P HA 0.110 nan 4.420 nan 0.000 0.264 83 P C -0.738 176.577 177.300 0.025 0.000 1.193 83 P CA -0.161 62.953 63.100 0.022 0.000 0.763 83 P CB 0.491 32.202 31.700 0.018 0.000 0.810 84 V N 5.678 125.606 119.914 0.023 0.000 2.384 84 V HA 0.312 4.432 4.120 -0.001 0.000 0.287 84 V C 0.634 176.760 176.094 0.054 0.000 1.020 84 V CA -0.612 61.700 62.300 0.020 0.000 0.850 84 V CB 1.314 33.123 31.823 -0.023 0.000 0.987 84 V HN 0.377 nan 8.190 nan 0.000 0.436 85 I N 4.605 125.234 120.570 0.098 0.000 2.312 85 I HA 0.605 4.775 4.170 -0.001 0.000 0.291 85 I C 0.562 176.773 176.117 0.158 0.000 1.031 85 I CA 0.032 61.443 61.300 0.184 0.000 1.293 85 I CB 1.238 39.390 38.000 0.253 0.000 1.403 85 I HN 0.693 nan 8.210 nan 0.000 0.484 86 A N 5.064 127.974 122.820 0.149 0.000 2.330 86 A HA 0.403 4.723 4.320 -0.001 0.000 0.327 86 A C -0.516 177.116 177.584 0.079 0.000 1.155 86 A CA -0.656 51.404 52.037 0.038 0.000 0.803 86 A CB 0.980 19.970 19.000 -0.018 0.000 1.208 86 A HN 0.644 nan 8.150 nan 0.000 0.477 87 D N 1.434 121.786 120.400 -0.080 0.000 2.443 87 D HA 0.363 5.003 4.640 -0.001 0.000 0.239 87 D C 0.653 177.034 176.300 0.135 0.000 1.136 87 D CA 1.150 55.035 54.000 -0.193 0.000 0.879 87 D CB 1.041 41.867 40.800 0.043 0.000 1.195 87 D HN 0.560 nan 8.370 nan 0.000 0.443 88 A N 3.332 126.200 122.820 0.079 0.000 2.624 88 A HA 0.209 4.528 4.320 -0.001 0.000 0.287 88 A C 0.716 178.287 177.584 -0.021 0.000 1.087 88 A CA 0.046 52.162 52.037 0.133 0.000 0.964 88 A CB 0.177 19.096 19.000 -0.134 0.000 1.231 88 A HN 0.645 nan 8.150 nan 0.000 0.551 89 D N 0.009 120.424 120.400 0.024 0.000 3.771 89 D HA -0.254 4.386 4.640 -0.001 0.000 0.145 89 D C 1.255 177.477 176.300 -0.131 0.000 0.892 89 D CA 2.821 56.780 54.000 -0.069 0.000 1.080 89 D CB -1.163 39.518 40.800 -0.197 0.000 0.498 89 D HN 0.704 nan 8.370 nan 0.000 0.499 90 T N -1.956 112.416 114.554 -0.303 0.000 3.122 90 T HA 0.450 4.800 4.350 -0.001 0.000 0.250 90 T C 1.342 175.901 174.700 -0.235 0.000 1.067 90 T CA 1.178 63.165 62.100 -0.187 0.000 0.966 90 T CB 0.386 69.176 68.868 -0.131 0.000 1.002 90 T HN 1.263 nan 8.240 nan 0.000 0.542 91 G N 1.201 109.730 108.800 -0.451 0.000 2.141 91 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.242 91 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.242 91 G C 0.421 175.203 174.900 -0.198 0.000 0.982 91 G CA -0.008 44.915 45.100 -0.294 0.000 0.662 91 G HN 0.690 nan 8.290 nan 0.000 0.527 92 Y N -2.375 117.905 120.300 -0.034 0.000 4.668 92 Y HA -0.076 4.474 4.550 -0.001 0.000 0.234 92 Y C 1.758 177.646 175.900 -0.020 0.000 1.056 92 Y CA 1.985 60.068 58.100 -0.029 0.000 2.025 92 Y CB -1.491 36.943 38.460 -0.044 0.000 1.613 92 Y HN 1.944 nan 8.280 nan 0.000 0.653 93 G N -1.568 107.240 108.800 0.012 0.000 2.373 93 G HA2 0.449 4.408 3.960 -0.001 0.000 0.250 93 G HA3 0.449 4.408 3.960 -0.001 0.000 0.250 93 G C 0.159 175.063 174.900 0.006 0.000 1.304 93 G CA -0.198 44.914 45.100 0.021 0.000 0.948 93 G HN 0.702 nan 8.290 nan 0.000 0.474 94 G N -0.197 108.610 108.800 0.012 0.000 2.516 94 G HA2 0.511 4.471 3.960 -0.001 0.000 0.276 94 G HA3 0.511 4.471 3.960 -0.001 0.000 0.276 94 G C -0.892 174.012 174.900 0.008 0.000 1.390 94 G CA 0.124 45.229 45.100 0.009 0.000 1.050 94 G HN 0.450 nan 8.290 nan 0.000 0.519 95 P HA -0.119 nan 4.420 nan 0.000 0.216 95 P C 2.021 179.325 177.300 0.007 0.000 1.150 95 P CA 0.809 63.912 63.100 0.005 0.000 0.843 95 P CB 0.106 31.808 31.700 0.004 0.000 0.787 96 I N -1.874 118.701 120.570 0.007 0.000 2.226 96 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 96 I C 2.098 178.220 176.117 0.008 0.000 1.100 96 I CA 1.743 63.047 61.300 0.007 0.000 1.374 96 I CB -1.295 36.710 38.000 0.008 0.000 1.057 96 I HN 0.054 nan 8.210 nan 0.000 0.413 97 M N -0.135 119.473 119.600 0.014 0.000 2.349 97 M HA -0.029 4.450 4.480 -0.001 0.000 0.266 97 M C 2.424 178.732 176.300 0.014 0.000 1.076 97 M CA 0.902 56.216 55.300 0.024 0.000 1.126 97 M CB -0.806 31.824 32.600 0.050 0.000 1.392 97 M HN 0.049 nan 8.290 nan 0.000 0.440 98 V N 0.529 120.444 119.914 0.001 0.000 2.343 98 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 98 V C 2.735 178.810 176.094 -0.031 0.000 1.051 98 V CA 1.766 64.054 62.300 -0.020 0.000 1.036 98 V CB -1.570 30.254 31.823 0.001 0.000 0.654 98 V HN 0.441 nan 8.190 nan 0.000 0.451 99 A N 0.720 123.535 122.820 -0.008 0.000 1.883 99 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 99 A C 2.401 179.972 177.584 -0.022 0.000 1.186 99 A CA 1.903 53.938 52.037 -0.003 0.000 0.624 99 A CB -0.502 18.502 19.000 0.007 0.000 0.822 99 A HN 0.542 nan 8.150 nan 0.000 0.444 100 R N -0.749 119.738 120.500 -0.023 0.000 2.083 100 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 100 R C 2.212 178.470 176.300 -0.069 0.000 1.137 100 R CA 1.861 57.943 56.100 -0.030 0.000 0.951 100 R CB -1.375 28.915 30.300 -0.018 0.000 0.851 100 R HN 0.521 nan 8.270 nan 0.000 0.434 101 T N 0.850 115.331 114.554 -0.122 0.000 2.665 101 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 101 T C 1.961 176.419 174.700 -0.405 0.000 1.035 101 T CA 2.145 64.072 62.100 -0.288 0.000 1.151 101 T CB -0.408 68.257 68.868 -0.338 0.000 0.862 101 T HN 0.355 nan 8.240 nan 0.000 0.438 102 T N 1.828 116.199 114.554 -0.304 0.000 2.777 102 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 102 T C 2.008 176.700 174.700 -0.012 0.000 1.040 102 T CA 1.298 63.285 62.100 -0.189 0.000 1.141 102 T CB -0.256 68.640 68.868 0.047 0.000 0.868 102 T HN 0.550 nan 8.240 nan 0.000 0.444 103 E N 1.077 121.275 120.200 -0.004 0.000 2.031 103 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 103 E C 2.579 179.206 176.600 0.046 0.000 0.994 103 E CA 0.992 57.410 56.400 0.030 0.000 0.800 103 E CB -0.142 29.568 29.700 0.017 0.000 0.752 103 E HN 0.500 nan 8.360 nan 0.000 0.447 104 Q N -0.290 119.531 119.800 0.034 0.000 2.061 104 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 104 Q C 1.989 178.081 176.000 0.154 0.000 0.984 104 Q CA 1.407 57.252 55.803 0.070 0.000 0.846 104 Q CB -0.187 28.583 28.738 0.053 0.000 0.902 104 Q HN 0.348 nan 8.270 nan 0.000 0.421 105 Y N 0.257 120.505 120.300 -0.088 0.000 2.352 105 Y HA -0.108 4.441 4.550 -0.001 0.000 0.292 105 Y C 2.544 178.449 175.900 0.009 0.000 1.136 105 Y CA 0.626 58.688 58.100 -0.062 0.000 1.227 105 Y CB -0.187 38.196 38.460 -0.130 0.000 0.991 105 Y HN 0.034 nan 8.280 nan 0.000 0.545 106 S N -0.409 115.404 115.700 0.187 0.000 2.345 106 S HA -0.130 4.340 4.470 -0.001 0.000 0.219 106 S C 2.061 176.711 174.600 0.082 0.000 1.031 106 S CA 0.877 59.160 58.200 0.138 0.000 0.984 106 S CB -0.132 63.141 63.200 0.122 0.000 0.874 106 S HN 0.407 nan 8.310 nan 0.000 0.451 107 R N 1.180 121.717 120.500 0.062 0.000 2.139 107 R HA -0.014 4.326 4.340 -0.001 0.000 0.243 107 R C 2.170 178.481 176.300 0.018 0.000 1.145 107 R CA 1.414 57.535 56.100 0.035 0.000 0.976 107 R CB -0.457 29.858 30.300 0.026 0.000 0.866 107 R HN 0.236 nan 8.270 nan 0.000 0.449 108 S N -0.795 114.912 115.700 0.012 0.000 2.515 108 S HA 0.045 4.514 4.470 -0.001 0.000 0.231 108 S C 1.281 175.864 174.600 -0.028 0.000 0.987 108 S CA 0.858 59.041 58.200 -0.027 0.000 0.936 108 S CB 0.541 63.694 63.200 -0.079 0.000 0.766 108 S HN 0.702 nan 8.310 nan 0.000 0.528 109 G N 0.791 109.592 108.800 0.002 0.000 2.141 109 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.231 109 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.231 109 G C 0.129 175.036 174.900 0.012 0.000 0.984 109 G CA -0.024 45.081 45.100 0.007 0.000 0.660 109 G HN 0.391 nan 8.290 nan 0.000 0.525 110 V N 0.634 120.559 119.914 0.017 0.000 2.655 110 V HA 0.447 4.567 4.120 -0.001 0.000 0.300 110 V C 1.672 177.831 176.094 0.108 0.000 1.044 110 V CA 1.067 63.389 62.300 0.038 0.000 1.095 110 V CB 1.177 33.003 31.823 0.005 0.000 0.952 110 V HN 0.834 nan 8.190 nan 0.000 0.485 111 A N 3.822 126.698 122.820 0.095 0.000 1.924 111 A HA 0.687 5.006 4.320 -0.001 0.000 0.211 111 A C 1.011 178.658 177.584 0.104 0.000 1.198 111 A CA 0.962 53.050 52.037 0.085 0.000 0.657 111 A CB 0.058 19.087 19.000 0.049 0.000 0.852 111 A HN 1.191 nan 8.150 nan 0.000 0.454 112 A N -1.046 121.853 122.820 0.132 0.000 2.556 112 A HA 0.723 5.042 4.320 -0.001 0.000 0.294 112 A C -0.912 176.821 177.584 0.248 0.000 1.091 112 A CA -0.512 51.583 52.037 0.096 0.000 0.704 112 A CB 0.834 19.853 19.000 0.032 0.000 1.300 112 A HN 1.155 nan 8.150 nan 0.000 0.406 113 F N -0.866 119.187 119.950 0.171 0.000 2.631 113 F HA 0.796 5.322 4.527 -0.001 0.000 0.308 113 F C -0.644 175.264 175.800 0.179 0.000 1.097 113 F CA -0.923 57.182 58.000 0.176 0.000 0.952 113 F CB 0.879 40.016 39.000 0.228 0.000 1.307 113 F HN 0.834 nan 8.300 nan 0.000 0.450 114 H N 0.866 120.177 119.070 0.402 0.000 2.533 114 H HA 0.848 5.403 4.556 -0.001 0.000 0.343 114 H C -1.376 174.159 175.328 0.345 0.000 1.160 114 H CA -1.364 54.864 56.048 0.299 0.000 1.218 114 H CB 1.813 31.799 29.762 0.374 0.000 1.566 114 H HN 0.843 nan 8.280 nan 0.000 0.522 115 I N 1.665 122.490 120.570 0.425 0.000 2.647 115 I HA 0.257 4.427 4.170 -0.001 0.000 0.295 115 I C -0.405 175.894 176.117 0.302 0.000 1.078 115 I CA -0.921 60.575 61.300 0.326 0.000 1.048 115 I CB 2.246 40.421 38.000 0.291 0.000 1.239 115 I HN 0.887 nan 8.210 nan 0.000 0.421 116 E N 3.524 123.846 120.200 0.203 0.000 2.355 116 E HA 0.330 4.680 4.350 -0.001 0.000 0.261 116 E C -1.089 175.512 176.600 0.002 0.000 0.943 116 E CA -0.611 55.825 56.400 0.061 0.000 0.806 116 E CB 1.756 31.413 29.700 -0.071 0.000 1.286 116 E HN 0.593 nan 8.360 nan 0.000 0.424 117 D N -0.096 120.091 120.400 -0.356 0.000 2.368 117 D HA 0.010 4.649 4.640 -0.001 0.000 0.218 117 D C -0.027 176.140 176.300 -0.222 0.000 1.112 117 D CA -0.161 53.571 54.000 -0.448 0.000 0.834 117 D CB 0.061 40.253 40.800 -1.013 0.000 0.953 117 D HN 0.321 nan 8.370 nan 0.000 0.505 118 Q N 0.708 120.420 119.800 -0.146 0.000 2.492 118 Q HA 0.228 4.568 4.340 -0.001 0.000 0.238 118 Q C 0.654 176.623 176.000 -0.051 0.000 1.045 118 Q CA -0.543 55.208 55.803 -0.086 0.000 0.934 118 Q CB 1.716 30.411 28.738 -0.071 0.000 1.276 118 Q HN 0.228 nan 8.270 nan 0.000 0.521 119 V N -0.647 119.247 119.914 -0.032 0.000 3.032 119 V HA -0.134 3.986 4.120 -0.001 0.000 0.307 119 V C 1.149 177.227 176.094 -0.026 0.000 1.097 119 V CA 0.124 62.413 62.300 -0.020 0.000 1.191 119 V CB 0.641 32.458 31.823 -0.010 0.000 0.964 119 V HN 0.912 nan 8.190 nan 0.000 0.494 120 Q N 1.373 121.159 119.800 -0.024 0.000 2.123 120 Q HA -0.085 4.254 4.340 -0.001 0.000 0.199 120 Q C 1.811 177.802 176.000 -0.015 0.000 0.966 120 Q CA 2.085 57.868 55.803 -0.033 0.000 0.845 120 Q CB 0.208 28.931 28.738 -0.026 0.000 0.907 120 Q HN 1.050 nan 8.270 nan 0.000 0.439 121 T N -0.691 113.859 114.554 -0.007 0.000 3.234 121 T HA 0.311 4.660 4.350 -0.001 0.000 0.235 121 T C -0.387 174.312 174.700 -0.001 0.000 0.971 121 T CA 1.296 63.396 62.100 -0.001 0.000 1.292 121 T CB 0.471 69.342 68.868 0.004 0.000 0.994 121 T HN 0.438 nan 8.240 nan 0.000 0.412 130 K N 1.086 121.481 120.400 -0.009 0.000 2.185 130 K HA 0.661 4.981 4.320 -0.001 0.000 0.271 130 K C -0.107 176.490 176.600 -0.006 0.000 1.013 130 K CA -0.344 55.936 56.287 -0.012 0.000 0.943 130 K CB 1.722 34.209 32.500 -0.022 0.000 0.998 130 K HN 0.403 nan 8.250 nan 0.000 0.468 131 I N 3.727 124.292 120.570 -0.008 0.000 2.465 131 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 131 I C -0.574 175.541 176.117 -0.003 0.000 1.014 131 I CA -0.791 60.510 61.300 0.002 0.000 1.093 131 I CB 1.153 39.152 38.000 -0.001 0.000 1.267 131 I HN 0.294 nan 8.210 nan 0.000 0.431 132 L N 5.436 126.672 121.223 0.021 0.000 2.286 132 L HA 0.684 5.023 4.340 -0.001 0.000 0.265 132 L C -0.348 176.525 176.870 0.004 0.000 1.012 132 L CA -1.198 53.637 54.840 -0.009 0.000 0.818 132 L CB 1.978 44.009 42.059 -0.047 0.000 1.337 132 L HN 0.244 nan 8.230 nan 0.000 0.438 133 V N 0.588 120.486 119.914 -0.026 0.000 2.837 133 V HA 0.179 4.298 4.120 -0.001 0.000 0.310 133 V C -0.359 175.734 176.094 -0.001 0.000 1.059 133 V CA -0.567 61.733 62.300 0.000 0.000 1.004 133 V CB 1.944 33.772 31.823 0.009 0.000 1.045 133 V HN 0.928 nan 8.190 nan 0.000 0.465 134 D N 2.544 122.960 120.400 0.025 0.000 2.352 134 D HA -0.036 4.603 4.640 -0.001 0.000 0.238 134 D C 0.951 177.272 176.300 0.035 0.000 1.286 134 D CA 0.135 54.152 54.000 0.028 0.000 0.923 134 D CB 0.643 41.465 40.800 0.036 0.000 1.146 134 D HN 0.518 nan 8.370 nan 0.000 0.471 135 T N -0.057 114.516 114.554 0.031 0.000 2.746 135 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 135 T C 1.150 175.906 174.700 0.092 0.000 1.039 135 T CA 1.444 63.589 62.100 0.075 0.000 1.142 135 T CB -0.243 68.649 68.868 0.040 0.000 0.866 135 T HN 0.407 nan 8.240 nan 0.000 0.444 136 D N 0.965 121.394 120.400 0.048 0.000 2.117 136 D HA -0.061 4.578 4.640 -0.001 0.000 0.197 136 D C 2.359 178.678 176.300 0.031 0.000 0.987 136 D CA 1.213 55.229 54.000 0.026 0.000 0.829 136 D CB -0.564 40.246 40.800 0.015 0.000 0.961 136 D HN 0.340 nan 8.370 nan 0.000 0.460 137 T N 0.196 114.781 114.554 0.052 0.000 2.737 137 T HA -0.186 4.163 4.350 -0.001 0.000 0.265 137 T C 1.742 176.500 174.700 0.097 0.000 1.038 137 T CA 0.922 63.055 62.100 0.056 0.000 1.144 137 T CB -0.532 68.368 68.868 0.052 0.000 0.866 137 T HN 0.130 nan 8.240 nan 0.000 0.434 138 Y N 2.539 122.825 120.300 -0.023 0.000 2.030 138 Y HA -0.226 4.324 4.550 -0.000 0.000 0.274 138 Y C 2.366 178.260 175.900 -0.010 0.000 1.153 138 Y CA 0.830 58.916 58.100 -0.022 0.000 1.115 138 Y CB -1.038 37.399 38.460 -0.038 0.000 0.969 138 Y HN -0.006 nan 8.280 nan 0.000 0.488 139 V N -0.236 119.567 119.914 -0.186 0.000 2.453 139 V HA -0.357 3.762 4.120 -0.001 0.000 0.252 139 V C 2.320 178.309 176.094 -0.176 0.000 1.068 139 V CA 2.392 64.516 62.300 -0.293 0.000 1.070 139 V CB -1.317 30.421 31.823 -0.142 0.000 0.664 139 V HN 0.517 nan 8.190 nan 0.000 0.461 140 T N -0.408 114.096 114.554 -0.084 0.000 2.759 140 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 140 T C 2.060 176.731 174.700 -0.049 0.000 1.042 140 T CA 1.543 63.613 62.100 -0.049 0.000 1.140 140 T CB -0.218 68.640 68.868 -0.016 0.000 0.864 140 T HN 0.495 nan 8.240 nan 0.000 0.455 141 R N 0.433 120.901 120.500 -0.054 0.000 2.070 141 R HA -0.009 4.330 4.340 -0.001 0.000 0.233 141 R C 2.421 178.692 176.300 -0.050 0.000 1.137 141 R CA 1.193 57.275 56.100 -0.029 0.000 0.945 141 R CB -0.412 29.897 30.300 0.016 0.000 0.845 141 R HN 0.307 nan 8.270 nan 0.000 0.430 142 I N 0.794 121.270 120.570 -0.157 0.000 2.127 142 I HA -0.285 3.885 4.170 -0.001 0.000 0.241 142 I C 2.494 178.573 176.117 -0.063 0.000 1.075 142 I CA 1.475 62.696 61.300 -0.133 0.000 1.334 142 I CB -0.969 36.877 38.000 -0.256 0.000 1.040 142 I HN 0.202 nan 8.210 nan 0.000 0.405 143 R N 0.839 121.293 120.500 -0.077 0.000 2.096 143 R HA -0.208 4.132 4.340 -0.001 0.000 0.240 143 R C 2.418 178.712 176.300 -0.010 0.000 1.139 143 R CA 2.135 58.210 56.100 -0.041 0.000 0.952 143 R CB -0.285 29.986 30.300 -0.048 0.000 0.854 143 R HN 0.407 nan 8.270 nan 0.000 0.436 144 A N 0.233 123.050 122.820 -0.004 0.000 1.902 144 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 144 A C 2.323 179.931 177.584 0.039 0.000 1.181 144 A CA 1.727 53.772 52.037 0.014 0.000 0.623 144 A CB -0.828 18.178 19.000 0.010 0.000 0.818 144 A HN 0.541 nan 8.150 nan 0.000 0.443 145 A N -0.602 122.258 122.820 0.068 0.000 1.877 145 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 145 A C 2.244 179.896 177.584 0.112 0.000 1.186 145 A CA 1.932 54.054 52.037 0.142 0.000 0.620 145 A CB -0.942 18.199 19.000 0.234 0.000 0.822 145 A HN 0.408 nan 8.150 nan 0.000 0.443 146 V N -0.374 119.577 119.914 0.061 0.000 2.379 146 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 146 V C 2.623 178.741 176.094 0.040 0.000 1.044 146 V CA 2.179 64.505 62.300 0.043 0.000 1.036 146 V CB -0.856 30.979 31.823 0.021 0.000 0.664 146 V HN 0.630 nan 8.190 nan 0.000 0.453 147 Q N -0.256 119.563 119.800 0.031 0.000 2.119 147 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 147 Q C 2.401 178.421 176.000 0.033 0.000 0.972 147 Q CA 1.690 57.508 55.803 0.025 0.000 0.847 147 Q CB -0.388 28.359 28.738 0.015 0.000 0.903 147 Q HN 0.673 nan 8.270 nan 0.000 0.433 148 A N 1.165 124.011 122.820 0.043 0.000 1.902 148 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 148 A C 2.005 179.622 177.584 0.055 0.000 1.181 148 A CA 1.558 53.622 52.037 0.044 0.000 0.623 148 A CB -0.519 18.510 19.000 0.049 0.000 0.818 148 A HN 0.259 nan 8.150 nan 0.000 0.443 149 R N -0.247 120.297 120.500 0.074 0.000 2.083 149 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 149 R C 2.325 178.659 176.300 0.057 0.000 1.137 149 R CA 1.988 58.137 56.100 0.081 0.000 0.951 149 R CB -0.373 29.984 30.300 0.095 0.000 0.851 149 R HN 0.699 nan 8.270 nan 0.000 0.434 150 Q N -0.221 119.606 119.800 0.045 0.000 2.124 150 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 150 Q C 2.259 178.276 176.000 0.029 0.000 0.977 150 Q CA 1.582 57.405 55.803 0.033 0.000 0.850 150 Q CB -0.144 28.609 28.738 0.026 0.000 0.901 150 Q HN 0.351 nan 8.270 nan 0.000 0.429 151 R N 0.578 121.095 120.500 0.029 0.000 2.105 151 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 151 R C 2.185 178.499 176.300 0.025 0.000 1.135 151 R CA 1.624 57.738 56.100 0.024 0.000 0.967 151 R CB -0.295 30.018 30.300 0.022 0.000 0.861 151 R HN 0.445 nan 8.270 nan 0.000 0.442 152 I N -4.313 116.275 120.570 0.031 0.000 3.956 152 I HA 0.398 4.568 4.170 -0.001 0.000 0.333 152 I C 0.720 176.857 176.117 0.032 0.000 1.302 152 I CA 0.318 61.636 61.300 0.031 0.000 1.122 152 I CB 0.879 38.900 38.000 0.035 0.000 1.013 152 I HN 0.126 nan 8.210 nan 0.000 0.405 153 G N 2.084 110.904 108.800 0.034 0.000 2.182 153 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 153 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 153 G C 0.156 175.080 174.900 0.039 0.000 1.042 153 G CA 0.397 45.517 45.100 0.032 0.000 0.775 153 G HN 0.662 nan 8.290 nan 0.000 0.501 154 S N -0.651 115.079 115.700 0.050 0.000 2.508 154 S HA 0.537 5.007 4.470 -0.001 0.000 0.284 154 S C 0.719 175.355 174.600 0.061 0.000 1.192 154 S CA -0.271 57.966 58.200 0.062 0.000 1.070 154 S CB 1.094 64.344 63.200 0.083 0.000 1.004 154 S HN 0.139 nan 8.310 nan 0.000 0.493 155 D N 3.438 123.872 120.400 0.056 0.000 2.325 155 D HA 0.138 4.777 4.640 -0.001 0.000 0.225 155 D C 0.456 176.788 176.300 0.054 0.000 1.096 155 D CA 0.029 54.058 54.000 0.048 0.000 0.844 155 D CB -0.188 40.635 40.800 0.038 0.000 0.925 155 D HN 0.606 nan 8.370 nan 0.000 0.513 156 I N 1.459 122.079 120.570 0.083 0.000 2.821 156 I HA -0.145 4.025 4.170 -0.001 0.000 0.294 156 I C -0.035 176.097 176.117 0.024 0.000 1.210 156 I CA 0.063 61.426 61.300 0.105 0.000 1.430 156 I CB 0.622 38.763 38.000 0.235 0.000 1.356 156 I HN -0.311 nan 8.210 nan 0.000 0.563 157 V N 8.425 128.325 119.914 -0.025 0.000 2.508 157 V HA 0.067 4.186 4.120 -0.001 0.000 0.281 157 V C 0.156 176.079 176.094 -0.285 0.000 1.041 157 V CA -0.414 61.828 62.300 -0.097 0.000 1.016 157 V CB 1.083 32.867 31.823 -0.065 0.000 0.984 157 V HN 0.422 nan 8.190 nan 0.000 0.478 158 V N 7.341 127.090 119.914 -0.274 0.000 2.304 158 V HA 0.358 4.477 4.120 -0.001 0.000 0.269 158 V C 0.165 176.127 176.094 -0.221 0.000 1.036 158 V CA -0.247 61.791 62.300 -0.437 0.000 0.840 158 V CB 0.813 32.494 31.823 -0.236 0.000 1.036 158 V HN 0.640 nan 8.190 nan 0.000 0.466 159 I N 4.274 124.713 120.570 -0.218 0.000 2.396 159 I HA 0.447 4.617 4.170 -0.001 0.000 0.289 159 I C 0.784 176.967 176.117 0.110 0.000 1.056 159 I CA 0.029 61.316 61.300 -0.021 0.000 1.365 159 I CB 1.204 39.255 38.000 0.084 0.000 1.407 159 I HN 0.607 nan 8.210 nan 0.000 0.509 160 A N 7.731 130.643 122.820 0.152 0.000 2.294 160 A HA 0.480 4.800 4.320 -0.001 0.000 0.316 160 A C -0.007 177.749 177.584 0.287 0.000 1.359 160 A CA -0.526 51.668 52.037 0.262 0.000 0.956 160 A CB 0.273 19.482 19.000 0.347 0.000 1.155 160 A HN 0.817 nan 8.150 nan 0.000 0.544 161 R N 1.662 122.307 120.500 0.242 0.000 2.474 161 R HA 0.610 4.949 4.340 -0.001 0.000 0.295 161 R C -0.749 175.496 176.300 -0.091 0.000 0.980 161 R CA -0.075 56.019 56.100 -0.010 0.000 0.934 161 R CB 1.308 31.413 30.300 -0.325 0.000 1.101 161 R HN 0.551 nan 8.270 nan 0.000 0.469 162 T N 1.495 115.933 114.554 -0.193 0.000 2.848 162 T HA 0.231 4.581 4.350 -0.001 0.000 0.285 162 T C -0.527 174.013 174.700 -0.268 0.000 0.995 162 T CA -0.708 61.227 62.100 -0.276 0.000 0.970 162 T CB 1.172 69.913 68.868 -0.213 0.000 0.976 162 T HN 0.663 nan 8.240 nan 0.000 0.441 163 D N 2.869 123.105 120.400 -0.273 0.000 2.395 163 D HA 0.070 4.710 4.640 -0.001 0.000 0.226 163 D C 1.292 177.518 176.300 -0.124 0.000 1.146 163 D CA 0.103 53.986 54.000 -0.194 0.000 0.830 163 D CB 0.532 41.224 40.800 -0.180 0.000 0.958 163 D HN 0.618 nan 8.370 nan 0.000 0.501 164 S N -0.073 115.545 115.700 -0.137 0.000 2.605 164 S HA -0.020 4.449 4.470 -0.001 0.000 0.217 164 S C 1.709 176.314 174.600 0.009 0.000 0.958 164 S CA -0.322 57.834 58.200 -0.074 0.000 0.919 164 S CB 0.219 63.287 63.200 -0.221 0.000 0.780 164 S HN 0.073 nan 8.310 nan 0.000 0.507 165 L N 1.557 122.785 121.223 0.008 0.000 1.994 165 L HA 0.122 4.461 4.340 -0.001 0.000 0.208 165 L C 2.187 179.095 176.870 0.063 0.000 1.071 165 L CA 2.052 56.925 54.840 0.056 0.000 0.745 165 L CB -1.022 41.078 42.059 0.067 0.000 0.892 165 L HN 0.337 nan 8.230 nan 0.000 0.431 166 Q N -2.392 117.433 119.800 0.042 0.000 2.282 166 Q HA 0.059 4.399 4.340 -0.001 0.000 0.206 166 Q C 1.603 177.623 176.000 0.032 0.000 0.878 166 Q CA 0.510 56.335 55.803 0.036 0.000 0.944 166 Q CB 0.435 29.185 28.738 0.020 0.000 1.100 166 Q HN 0.383 nan 8.270 nan 0.000 0.509 167 T N -1.953 112.639 114.554 0.063 0.000 3.042 167 T HA 0.064 4.413 4.350 -0.001 0.000 0.245 167 T C 0.414 175.127 174.700 0.023 0.000 1.029 167 T CA 0.733 62.876 62.100 0.071 0.000 1.120 167 T CB 0.168 69.123 68.868 0.144 0.000 0.917 167 T HN 0.282 nan 8.240 nan 0.000 0.467 168 H N -0.614 118.443 119.070 -0.021 0.000 3.205 168 H HA 0.523 5.079 4.556 -0.000 0.000 0.252 168 H C 0.870 176.197 175.328 -0.002 0.000 1.015 168 H CA 0.406 56.443 56.048 -0.017 0.000 1.192 168 H CB 0.975 30.718 29.762 -0.032 0.000 1.474 168 H HN 0.498 nan 8.280 nan 0.000 0.484 169 G N -0.253 108.623 108.800 0.127 0.000 2.661 169 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.685 169 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.685 169 G C 0.118 175.085 174.900 0.113 0.000 1.298 169 G CA -0.104 45.063 45.100 0.112 0.000 0.855 169 G HN 0.222 nan 8.290 nan 0.000 0.560 170 Y N 0.504 120.825 120.300 0.036 0.000 2.145 170 Y HA -0.053 4.496 4.550 -0.001 0.000 0.286 170 Y C 2.784 178.703 175.900 0.033 0.000 1.145 170 Y CA 2.869 60.989 58.100 0.033 0.000 1.148 170 Y CB -0.081 38.397 38.460 0.030 0.000 0.981 170 Y HN 0.705 nan 8.280 nan 0.000 0.507 171 E N -0.524 119.652 120.200 -0.039 0.000 2.150 171 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 171 E C 1.967 178.488 176.600 -0.131 0.000 0.985 171 E CA 1.186 57.521 56.400 -0.109 0.000 0.814 171 E CB -0.122 29.595 29.700 0.028 0.000 0.752 171 E HN 0.485 nan 8.360 nan 0.000 0.466 172 E N 1.010 121.172 120.200 -0.064 0.000 2.107 172 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 172 E C 1.914 178.440 176.600 -0.125 0.000 0.982 172 E CA 1.232 57.597 56.400 -0.059 0.000 0.809 172 E CB -0.006 29.711 29.700 0.028 0.000 0.756 172 E HN -0.027 nan 8.360 nan 0.000 0.459 173 S N -0.478 115.129 115.700 -0.156 0.000 2.359 173 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 173 S C 1.970 176.463 174.600 -0.177 0.000 1.035 173 S CA 1.292 59.393 58.200 -0.165 0.000 1.018 173 S CB -0.355 62.763 63.200 -0.137 0.000 0.876 173 S HN 0.192 nan 8.310 nan 0.000 0.448 174 V N 2.169 121.895 119.914 -0.314 0.000 2.295 174 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 174 V C 2.695 178.716 176.094 -0.121 0.000 1.049 174 V CA 1.655 63.814 62.300 -0.235 0.000 1.024 174 V CB -1.362 30.237 31.823 -0.373 0.000 0.648 174 V HN 0.541 nan 8.190 nan 0.000 0.447 175 A N 0.152 122.901 122.820 -0.118 0.000 1.948 175 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 175 A C 2.381 179.940 177.584 -0.042 0.000 1.177 175 A CA 2.202 54.196 52.037 -0.072 0.000 0.636 175 A CB -0.520 18.445 19.000 -0.058 0.000 0.815 175 A HN 0.564 nan 8.150 nan 0.000 0.449 176 R N -0.814 119.668 120.500 -0.030 0.000 2.090 176 R HA 0.071 4.410 4.340 -0.001 0.000 0.228 176 R C 2.089 178.472 176.300 0.138 0.000 1.110 176 R CA 1.145 57.281 56.100 0.061 0.000 0.973 176 R CB -0.465 29.840 30.300 0.009 0.000 0.869 176 R HN 0.499 nan 8.270 nan 0.000 0.440 177 L N 0.530 121.814 121.223 0.103 0.000 2.017 177 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 177 L C 2.597 179.444 176.870 -0.039 0.000 1.073 177 L CA 1.492 56.442 54.840 0.182 0.000 0.745 177 L CB -0.434 41.787 42.059 0.270 0.000 0.894 177 L HN 0.160 nan 8.230 nan 0.000 0.432 178 R N -0.086 120.345 120.500 -0.116 0.000 2.117 178 R HA -0.210 4.130 4.340 -0.001 0.000 0.243 178 R C 2.291 178.472 176.300 -0.198 0.000 1.143 178 R CA 1.525 57.491 56.100 -0.224 0.000 0.968 178 R CB -0.559 29.653 30.300 -0.147 0.000 0.863 178 R HN 0.400 nan 8.270 nan 0.000 0.444 179 A N 0.829 123.588 122.820 -0.101 0.000 1.970 179 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 179 A C 2.288 179.802 177.584 -0.117 0.000 1.170 179 A CA 1.233 53.217 52.037 -0.088 0.000 0.645 179 A CB -0.290 18.691 19.000 -0.032 0.000 0.816 179 A HN 0.376 nan 8.150 nan 0.000 0.447 180 A N -0.104 122.659 122.820 -0.095 0.000 1.897 180 A HA -0.073 4.247 4.320 -0.001 0.000 0.215 180 A C 2.216 179.728 177.584 -0.119 0.000 1.181 180 A CA 1.422 53.394 52.037 -0.107 0.000 0.620 180 A CB -0.473 18.535 19.000 0.014 0.000 0.821 180 A HN 0.520 nan 8.150 nan 0.000 0.443 181 R N -0.086 120.205 120.500 -0.349 0.000 2.083 181 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 181 R C 1.404 177.497 176.300 -0.345 0.000 1.137 181 R CA 2.017 57.736 56.100 -0.634 0.000 0.951 181 R CB -0.458 28.960 30.300 -1.470 0.000 0.851 181 R HN 0.410 nan 8.270 nan 0.000 0.434 182 D N 0.235 120.460 120.400 -0.293 0.000 2.158 182 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 182 D C 1.335 177.562 176.300 -0.122 0.000 0.995 182 D CA 1.647 55.536 54.000 -0.185 0.000 0.846 182 D CB -0.164 40.545 40.800 -0.152 0.000 0.941 182 D HN 0.436 nan 8.370 nan 0.000 0.456 183 A N -0.799 121.953 122.820 -0.113 0.000 2.278 183 A HA 0.453 4.772 4.320 -0.001 0.000 0.212 183 A C 1.637 179.191 177.584 -0.050 0.000 1.213 183 A CA 0.969 52.957 52.037 -0.080 0.000 0.840 183 A CB -0.074 18.867 19.000 -0.097 0.000 0.866 183 A HN 0.263 nan 8.150 nan 0.000 0.489 184 G N -2.132 106.646 108.800 -0.038 0.000 2.163 184 G HA2 0.153 4.113 3.960 -0.001 0.000 0.213 184 G HA3 0.153 4.113 3.960 -0.001 0.000 0.213 184 G C 0.421 175.368 174.900 0.077 0.000 0.991 184 G CA 0.035 45.142 45.100 0.012 0.000 0.653 184 G HN 1.530 nan 8.290 nan 0.000 0.518 185 A N 0.242 123.134 122.820 0.119 0.000 2.531 185 A HA 0.493 4.812 4.320 -0.001 0.000 0.236 185 A C 1.175 179.006 177.584 0.412 0.000 1.062 185 A CA 1.010 53.187 52.037 0.234 0.000 0.760 185 A CB 0.275 19.478 19.000 0.338 0.000 0.995 185 A HN 0.258 nan 8.150 nan 0.000 0.501 186 D N 0.118 120.641 120.400 0.206 0.000 2.301 186 D HA 0.154 4.793 4.640 -0.001 0.000 0.206 186 D C -0.071 176.106 176.300 -0.205 0.000 0.979 186 D CA 1.141 55.219 54.000 0.131 0.000 0.874 186 D CB 0.429 41.232 40.800 0.006 0.000 0.968 186 D HN 0.247 nan 8.370 nan 0.000 0.510 187 V N -0.170 119.493 119.914 -0.419 0.000 3.048 187 V HA 0.567 4.687 4.120 -0.001 0.000 0.303 187 V C 0.027 175.593 176.094 -0.881 0.000 1.214 187 V CA -1.108 60.705 62.300 -0.813 0.000 0.984 187 V CB 2.255 33.848 31.823 -0.384 0.000 1.054 187 V HN 0.057 nan 8.190 nan 0.000 0.430 188 G N 1.303 109.451 108.800 -1.086 0.000 2.432 188 G HA2 0.753 4.712 3.960 -0.001 0.000 0.331 188 G HA3 0.753 4.712 3.960 -0.001 0.000 0.331 188 G C -1.548 173.325 174.900 -0.045 0.000 1.170 188 G CA -0.545 44.293 45.100 -0.436 0.000 0.943 188 G HN 0.686 nan 8.290 nan 0.000 0.483 189 F N 2.838 122.748 119.950 -0.067 0.000 2.716 189 F HA 0.464 4.991 4.527 -0.001 0.000 0.354 189 F C -0.944 174.840 175.800 -0.027 0.000 1.168 189 F CA -1.128 56.827 58.000 -0.076 0.000 1.045 189 F CB 1.282 40.198 39.000 -0.140 0.000 1.311 189 F HN 0.332 nan 8.300 nan 0.000 0.477 190 L N 6.244 127.705 121.223 0.396 0.000 2.259 190 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 190 L C -0.218 176.789 176.870 0.228 0.000 1.051 190 L CA -0.426 54.546 54.840 0.219 0.000 0.824 190 L CB 0.786 42.975 42.059 0.217 0.000 1.206 190 L HN 0.645 nan 8.230 nan 0.000 0.429 191 E N 4.082 124.283 120.200 0.002 0.000 2.338 191 E HA 0.399 4.748 4.350 -0.001 0.000 0.272 191 E C 0.773 177.388 176.600 0.025 0.000 1.029 191 E CA 0.593 56.970 56.400 -0.039 0.000 0.872 191 E CB 1.049 30.550 29.700 -0.331 0.000 1.015 191 E HN 0.752 nan 8.360 nan 0.000 0.417 192 G N 4.307 113.140 108.800 0.054 0.000 2.160 192 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 192 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 192 G C 0.265 175.196 174.900 0.052 0.000 1.022 192 G CA 0.077 45.197 45.100 0.033 0.000 0.741 192 G HN 0.600 nan 8.290 nan 0.000 0.508 193 I N 0.557 121.174 120.570 0.079 0.000 2.996 193 I HA -0.018 4.152 4.170 -0.001 0.000 0.311 193 I C 1.856 178.007 176.117 0.056 0.000 1.219 193 I CA 1.642 62.998 61.300 0.092 0.000 1.452 193 I CB 0.557 38.632 38.000 0.124 0.000 1.319 193 I HN 0.261 nan 8.210 nan 0.000 0.564 194 T N 1.482 116.065 114.554 0.048 0.000 2.990 194 T HA 0.127 4.477 4.350 -0.001 0.000 0.250 194 T C 0.284 174.994 174.700 0.016 0.000 1.041 194 T CA 0.045 62.160 62.100 0.026 0.000 1.010 194 T CB 0.138 69.017 68.868 0.020 0.000 1.003 194 T HN 0.706 nan 8.240 nan 0.000 0.499 195 S N -0.075 115.636 115.700 0.019 0.000 2.588 195 S HA 0.599 5.069 4.470 -0.001 0.000 0.275 195 S C 0.278 174.893 174.600 0.025 0.000 1.130 195 S CA -1.099 57.107 58.200 0.009 0.000 0.855 195 S CB 2.829 66.021 63.200 -0.013 0.000 1.116 195 S HN 0.019 nan 8.310 nan 0.000 0.472 196 R N 0.828 121.342 120.500 0.023 0.000 2.092 196 R HA -0.079 4.261 4.340 -0.001 0.000 0.231 196 R C 2.029 178.345 176.300 0.028 0.000 1.119 196 R CA 1.845 57.968 56.100 0.037 0.000 0.970 196 R CB -0.137 30.180 30.300 0.028 0.000 0.864 196 R HN 0.862 nan 8.270 nan 0.000 0.440 197 E N 0.543 120.742 120.200 -0.001 0.000 2.076 197 E HA -0.251 4.098 4.350 -0.001 0.000 0.190 197 E C 1.932 178.505 176.600 -0.045 0.000 0.979 197 E CA 0.942 57.329 56.400 -0.022 0.000 0.807 197 E CB -0.592 29.087 29.700 -0.035 0.000 0.761 197 E HN 0.368 nan 8.360 nan 0.000 0.454 198 M N 1.616 121.177 119.600 -0.065 0.000 2.089 198 M HA -0.203 4.276 4.480 -0.001 0.000 0.257 198 M C 2.395 178.692 176.300 -0.005 0.000 1.071 198 M CA 2.501 57.737 55.300 -0.106 0.000 1.096 198 M CB -0.240 32.298 32.600 -0.103 0.000 1.330 198 M HN 0.175 nan 8.290 nan 0.000 0.403 199 A N 0.150 123.015 122.820 0.075 0.000 1.948 199 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 199 A C 2.132 179.723 177.584 0.012 0.000 1.177 199 A CA 2.160 54.305 52.037 0.180 0.000 0.636 199 A CB -0.732 18.473 19.000 0.342 0.000 0.815 199 A HN 0.644 nan 8.150 nan 0.000 0.449 200 R N -1.148 119.342 120.500 -0.018 0.000 2.153 200 R HA -0.034 4.305 4.340 -0.001 0.000 0.218 200 R C 2.389 178.656 176.300 -0.056 0.000 1.072 200 R CA 1.129 57.184 56.100 -0.075 0.000 0.990 200 R CB -0.188 30.084 30.300 -0.048 0.000 0.889 200 R HN 0.768 nan 8.270 nan 0.000 0.452 201 Q N -0.120 119.659 119.800 -0.036 0.000 2.050 201 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 201 Q C 1.954 178.006 176.000 0.085 0.000 0.980 201 Q CA 1.651 57.451 55.803 -0.006 0.000 0.840 201 Q CB 0.011 28.693 28.738 -0.094 0.000 0.898 201 Q HN 0.267 nan 8.270 nan 0.000 0.424 202 V N 0.546 120.537 119.914 0.129 0.000 2.427 202 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 202 V C 2.041 178.180 176.094 0.075 0.000 1.051 202 V CA 1.459 63.884 62.300 0.208 0.000 1.048 202 V CB -0.301 31.695 31.823 0.289 0.000 0.666 202 V HN 0.415 nan 8.190 nan 0.000 0.456 203 I N -0.343 120.187 120.570 -0.066 0.000 2.264 203 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 203 I C 2.548 178.641 176.117 -0.041 0.000 1.111 203 I CA 1.962 63.175 61.300 -0.144 0.000 1.382 203 I CB -0.206 37.600 38.000 -0.322 0.000 1.060 203 I HN 0.383 nan 8.210 nan 0.000 0.418 204 Q N 0.505 120.297 119.800 -0.013 0.000 2.049 204 Q HA -0.188 4.152 4.340 -0.001 0.000 0.198 204 Q C 1.787 177.813 176.000 0.044 0.000 0.971 204 Q CA 1.447 57.257 55.803 0.012 0.000 0.833 204 Q CB 0.044 28.789 28.738 0.013 0.000 0.896 204 Q HN 0.333 nan 8.270 nan 0.000 0.434 205 D N -0.314 120.132 120.400 0.077 0.000 2.228 205 D HA -0.128 4.511 4.640 -0.001 0.000 0.203 205 D C 0.167 176.513 176.300 0.076 0.000 0.988 205 D CA 1.066 55.120 54.000 0.089 0.000 0.864 205 D CB 0.207 41.094 40.800 0.144 0.000 0.928 205 D HN 0.238 nan 8.370 nan 0.000 0.469 206 L N 0.293 121.579 121.223 0.105 0.000 3.096 206 L HA 0.361 4.701 4.340 -0.001 0.000 0.272 206 L C 0.017 176.984 176.870 0.161 0.000 1.311 206 L CA -0.557 54.380 54.840 0.161 0.000 0.943 206 L CB 0.826 43.077 42.059 0.320 0.000 1.348 206 L HN -0.196 nan 8.230 nan 0.000 0.562 207 A N -0.216 122.657 122.820 0.089 0.000 2.520 207 A HA 0.449 4.768 4.320 -0.001 0.000 0.245 207 A C 1.471 179.109 177.584 0.091 0.000 1.072 207 A CA 0.834 52.910 52.037 0.066 0.000 0.761 207 A CB -0.003 19.018 19.000 0.035 0.000 1.004 207 A HN 0.814 nan 8.150 nan 0.000 0.499 208 G N 0.200 109.054 108.800 0.090 0.000 2.184 208 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.264 208 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.264 208 G C -0.131 174.889 174.900 0.199 0.000 0.975 208 G CA 0.708 45.873 45.100 0.109 0.000 0.642 208 G HN 1.597 nan 8.290 nan 0.000 0.536 209 W N 1.891 123.190 121.300 -0.003 0.000 2.656 209 W HA 0.682 5.342 4.660 -0.001 0.000 0.327 209 W C -2.496 174.028 176.519 0.009 0.000 1.041 209 W CA -2.907 54.440 57.345 0.003 0.000 1.229 209 W CB 1.472 30.934 29.460 0.004 0.000 1.397 209 W HN -0.009 nan 8.180 nan 0.000 0.479 210 P HA 0.218 nan 4.420 nan 0.000 0.271 210 P C -0.865 176.211 177.300 -0.373 0.000 1.216 210 P CA 0.251 63.209 63.100 -0.238 0.000 0.771 210 P CB 0.663 32.229 31.700 -0.224 0.000 0.864 211 L N 2.743 123.874 121.223 -0.153 0.000 2.334 211 L HA 0.552 4.891 4.340 -0.001 0.000 0.273 211 L C 0.082 176.979 176.870 0.044 0.000 1.013 211 L CA -1.111 53.689 54.840 -0.067 0.000 0.816 211 L CB 1.611 43.700 42.059 0.049 0.000 1.278 211 L HN 0.250 nan 8.230 nan 0.000 0.431 212 L N 2.793 123.963 121.223 -0.088 0.000 2.282 212 L HA 0.491 4.831 4.340 -0.001 0.000 0.288 212 L C -0.882 175.739 176.870 -0.414 0.000 1.033 212 L CA -0.622 54.032 54.840 -0.310 0.000 0.807 212 L CB 1.537 43.263 42.059 -0.555 0.000 1.209 212 L HN 0.453 nan 8.230 nan 0.000 0.423 213 L N 5.218 126.045 121.223 -0.660 0.000 2.276 213 L HA 0.411 4.750 4.340 -0.001 0.000 0.286 213 L C -0.412 176.025 176.870 -0.721 0.000 1.061 213 L CA 0.074 54.404 54.840 -0.849 0.000 0.807 213 L CB 1.050 42.368 42.059 -1.235 0.000 1.177 213 L HN 0.682 nan 8.230 nan 0.000 0.429 214 N N 4.969 123.330 118.700 -0.565 0.000 2.462 214 N HA 0.247 4.987 4.740 -0.001 0.000 0.242 214 N C -0.880 174.465 175.510 -0.275 0.000 1.010 214 N CA -0.306 52.474 53.050 -0.450 0.000 0.939 214 N CB 0.681 39.070 38.487 -0.163 0.000 1.127 214 N HN 0.562 nan 8.380 nan 0.000 0.509 215 M N 5.369 124.794 119.600 -0.292 0.000 2.628 215 M HA 0.334 4.814 4.480 -0.001 0.000 0.327 215 M C -1.630 174.709 176.300 0.065 0.000 1.223 215 M CA -0.853 54.389 55.300 -0.096 0.000 1.221 215 M CB 0.200 32.772 32.600 -0.046 0.000 1.202 215 M HN 0.128 nan 8.290 nan 0.000 0.473 216 V N 3.890 123.814 119.914 0.017 0.000 2.385 216 V HA 0.304 4.423 4.120 -0.001 0.000 0.269 216 V C 0.463 176.549 176.094 -0.013 0.000 1.043 216 V CA -0.623 61.691 62.300 0.023 0.000 0.906 216 V CB 0.657 32.455 31.823 -0.041 0.000 0.995 216 V HN 0.626 nan 8.190 nan 0.000 0.467 217 E N 3.529 123.726 120.200 -0.006 0.000 2.349 217 E HA 0.320 4.669 4.350 -0.001 0.000 0.262 217 E C 0.228 176.762 176.600 -0.110 0.000 1.088 217 E CA -0.406 55.902 56.400 -0.153 0.000 0.899 217 E CB 0.276 29.804 29.700 -0.287 0.000 1.044 217 E HN 0.838 nan 8.360 nan 0.000 0.420 218 H N -0.800 118.266 119.070 -0.008 0.000 2.936 218 H HA -0.164 4.391 4.556 -0.001 0.000 0.276 218 H C 0.245 175.553 175.328 -0.034 0.000 1.216 218 H CA 0.500 56.537 56.048 -0.018 0.000 1.132 218 H CB -1.739 28.014 29.762 -0.015 0.000 1.303 218 H HN 0.682 nan 8.280 nan 0.000 0.370 219 G N -0.631 108.185 108.800 0.028 0.000 3.286 219 G HA2 0.586 4.546 3.960 -0.001 0.000 0.166 219 G HA3 0.586 4.546 3.960 -0.001 0.000 0.166 219 G C 1.027 175.927 174.900 0.001 0.000 1.155 219 G CA 0.005 45.107 45.100 0.002 0.000 0.871 219 G HN 0.253 nan 8.290 nan 0.000 0.637 220 A N -0.900 121.918 122.820 -0.003 0.000 2.019 220 A HA 0.223 4.543 4.320 -0.001 0.000 0.219 220 A C 1.244 178.831 177.584 0.004 0.000 1.164 220 A CA 1.720 53.759 52.037 0.003 0.000 0.644 220 A CB -0.622 18.383 19.000 0.008 0.000 0.805 220 A HN 0.439 nan 8.150 nan 0.000 0.449 221 T N 1.908 116.459 114.554 -0.006 0.000 2.758 221 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 221 T C -2.582 172.104 174.700 -0.023 0.000 0.981 221 T CA -1.088 61.006 62.100 -0.009 0.000 0.965 221 T CB 1.471 70.328 68.868 -0.019 0.000 0.927 221 T HN 0.057 nan 8.240 nan 0.000 0.448 222 P HA 0.110 nan 4.420 nan 0.000 0.270 222 P C -0.361 176.922 177.300 -0.028 0.000 1.221 222 P CA -0.289 62.800 63.100 -0.018 0.000 0.788 222 P CB 0.386 32.086 31.700 0.001 0.000 0.904 223 S N 1.133 116.812 115.700 -0.034 0.000 2.411 223 S HA 0.298 4.767 4.470 -0.001 0.000 0.304 223 S C 0.162 174.766 174.600 0.007 0.000 1.098 223 S CA -0.187 57.994 58.200 -0.031 0.000 1.068 223 S CB -0.995 62.169 63.200 -0.060 0.000 1.032 223 S HN 0.197 nan 8.310 nan 0.000 0.511 224 I N 3.560 124.146 120.570 0.026 0.000 2.354 224 I HA 0.227 4.396 4.170 -0.001 0.000 0.286 224 I C 0.732 176.909 176.117 0.100 0.000 1.007 224 I CA -0.526 60.800 61.300 0.044 0.000 1.167 224 I CB 1.456 39.468 38.000 0.019 0.000 1.320 224 I HN 0.509 nan 8.210 nan 0.000 0.458 225 S N 4.723 120.485 115.700 0.104 0.000 2.584 225 S HA 0.264 4.733 4.470 -0.001 0.000 0.270 225 S C 1.470 176.192 174.600 0.204 0.000 1.346 225 S CA -0.033 58.261 58.200 0.156 0.000 1.018 225 S CB 1.536 64.791 63.200 0.092 0.000 0.899 225 S HN 0.743 nan 8.310 nan 0.000 0.542 226 A N 2.995 126.016 122.820 0.335 0.000 1.915 226 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 226 A C 2.478 180.164 177.584 0.169 0.000 1.198 226 A CA 2.581 54.852 52.037 0.390 0.000 0.647 226 A CB -1.851 17.445 19.000 0.493 0.000 0.825 226 A HN 1.498 nan 8.150 nan 0.000 0.456 227 A N -0.639 122.228 122.820 0.080 0.000 1.851 227 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 227 A C 2.123 179.657 177.584 -0.083 0.000 1.195 227 A CA 1.967 53.983 52.037 -0.035 0.000 0.622 227 A CB -0.648 18.354 19.000 0.004 0.000 0.831 227 A HN 0.713 nan 8.150 nan 0.000 0.444 228 E N -0.184 120.008 120.200 -0.013 0.000 2.150 228 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 228 E C 2.053 178.666 176.600 0.021 0.000 0.985 228 E CA 0.915 57.314 56.400 -0.002 0.000 0.814 228 E CB -0.246 29.469 29.700 0.025 0.000 0.752 228 E HN 0.506 nan 8.360 nan 0.000 0.466 229 A N 1.660 124.513 122.820 0.055 0.000 1.933 229 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 229 A C 2.119 179.765 177.584 0.103 0.000 1.175 229 A CA 1.647 53.794 52.037 0.184 0.000 0.628 229 A CB -0.452 18.627 19.000 0.132 0.000 0.814 229 A HN 0.230 nan 8.150 nan 0.000 0.444 230 K N -0.192 119.967 120.400 -0.402 0.000 2.057 230 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 230 K C 2.028 178.455 176.600 -0.289 0.000 1.049 230 K CA 1.590 57.406 56.287 -0.785 0.000 0.931 230 K CB -0.200 31.531 32.500 -1.282 0.000 0.714 230 K HN 0.580 nan 8.250 nan 0.000 0.440 231 E N 0.175 120.269 120.200 -0.176 0.000 2.204 231 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 231 E C 1.835 178.400 176.600 -0.059 0.000 0.990 231 E CA 1.143 57.485 56.400 -0.096 0.000 0.821 231 E CB 0.031 29.694 29.700 -0.062 0.000 0.750 231 E HN 0.412 nan 8.360 nan 0.000 0.477 232 M N -1.339 118.248 119.600 -0.021 0.000 2.319 232 M HA 0.022 4.501 4.480 -0.001 0.000 0.265 232 M C 1.374 177.600 176.300 -0.123 0.000 1.068 232 M CA 1.168 56.446 55.300 -0.037 0.000 1.118 232 M CB 0.550 33.180 32.600 0.050 0.000 1.395 232 M HN 0.331 nan 8.290 nan 0.000 0.435 233 G N 0.246 108.992 108.800 -0.090 0.000 2.138 233 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.193 233 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.193 233 G C -0.085 174.768 174.900 -0.078 0.000 0.998 233 G CA -0.723 44.321 45.100 -0.094 0.000 0.668 233 G HN 0.309 nan 8.290 nan 0.000 0.516 234 F N 0.065 120.055 119.950 0.067 0.000 2.490 234 F HA 0.522 5.048 4.527 -0.001 0.000 0.336 234 F C 1.901 177.878 175.800 0.294 0.000 1.178 234 F CA -0.176 57.908 58.000 0.140 0.000 1.301 234 F CB 0.616 39.714 39.000 0.163 0.000 1.175 234 F HN -0.118 nan 8.300 nan 0.000 0.593 235 R N 1.098 121.804 120.500 0.344 0.000 2.250 235 R HA 0.377 4.717 4.340 -0.001 0.000 0.194 235 R C -0.281 175.907 176.300 -0.186 0.000 0.927 235 R CA 0.441 56.657 56.100 0.192 0.000 1.052 235 R CB 0.295 30.622 30.300 0.045 0.000 1.055 235 R HN 0.480 nan 8.270 nan 0.000 0.537 236 I N 1.019 121.421 120.570 -0.280 0.000 2.582 236 I HA 0.425 4.595 4.170 -0.001 0.000 0.292 236 I C -0.869 174.922 176.117 -0.543 0.000 1.066 236 I CA -0.908 60.078 61.300 -0.524 0.000 1.053 236 I CB 3.005 40.788 38.000 -0.362 0.000 1.241 236 I HN -0.171 nan 8.210 nan 0.000 0.421 237 I N 7.088 127.251 120.570 -0.678 0.000 2.418 237 I HA 0.494 4.664 4.170 -0.001 0.000 0.287 237 I C -0.560 175.064 176.117 -0.822 0.000 1.008 237 I CA -0.710 60.175 61.300 -0.691 0.000 1.104 237 I CB 1.368 39.042 38.000 -0.543 0.000 1.264 237 I HN 0.535 nan 8.210 nan 0.000 0.438 238 I N 3.856 123.919 120.570 -0.844 0.000 2.498 238 I HA 0.497 4.667 4.170 -0.001 0.000 0.301 238 I C -1.580 174.086 176.117 -0.751 0.000 0.984 238 I CA -0.410 60.441 61.300 -0.748 0.000 1.204 238 I CB 1.642 39.123 38.000 -0.864 0.000 1.362 238 I HN 0.470 nan 8.210 nan 0.000 0.471 239 F N 4.647 124.526 119.950 -0.119 0.000 2.564 239 F HA 0.426 4.952 4.527 -0.001 0.000 0.361 239 F C -1.975 173.880 175.800 0.093 0.000 1.161 239 F CA -1.557 56.425 58.000 -0.031 0.000 1.198 239 F CB 1.073 40.054 39.000 -0.031 0.000 1.424 239 F HN 0.336 nan 8.300 nan 0.000 0.517 240 P HA -0.183 nan 4.420 nan 0.000 0.218 240 P C 0.949 178.539 177.300 0.483 0.000 1.146 240 P CA 1.459 64.828 63.100 0.450 0.000 0.813 240 P CB 0.053 32.011 31.700 0.431 0.000 0.778 241 F N -1.785 118.267 119.950 0.170 0.000 2.647 241 F HA 0.408 4.934 4.527 -0.000 0.000 0.300 241 F C 1.804 177.668 175.800 0.107 0.000 1.106 241 F CA -0.605 57.470 58.000 0.124 0.000 1.313 241 F CB -0.668 38.392 39.000 0.101 0.000 1.007 241 F HN -0.158 nan 8.300 nan 0.000 0.536 242 A N -0.227 122.716 122.820 0.204 0.000 2.019 242 A HA 0.047 4.367 4.320 -0.001 0.000 0.219 242 A C 2.276 179.886 177.584 0.043 0.000 1.164 242 A CA 1.925 54.017 52.037 0.092 0.000 0.644 242 A CB -0.529 18.493 19.000 0.037 0.000 0.805 242 A HN 0.315 nan 8.150 nan 0.000 0.449 243 A N -0.942 121.907 122.820 0.048 0.000 1.938 243 A HA 0.356 4.675 4.320 -0.001 0.000 0.207 243 A C 1.983 179.590 177.584 0.038 0.000 1.292 243 A CA 0.625 52.699 52.037 0.061 0.000 0.700 243 A CB -0.480 18.582 19.000 0.103 0.000 0.947 243 A HN 0.325 nan 8.150 nan 0.000 0.476 244 L N 0.266 121.431 121.223 -0.096 0.000 2.013 244 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 244 L C 2.807 179.481 176.870 -0.327 0.000 1.073 244 L CA 1.529 56.131 54.840 -0.396 0.000 0.753 244 L CB -0.793 40.653 42.059 -1.022 0.000 0.890 244 L HN 0.498 nan 8.230 nan 0.000 0.432 245 G N 0.086 108.719 108.800 -0.278 0.000 2.587 245 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 245 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 245 G C -0.612 174.294 174.900 0.011 0.000 1.240 245 G CA 1.088 46.186 45.100 -0.002 0.000 0.794 245 G HN 0.317 nan 8.290 nan 0.000 0.580 246 P HA -0.044 nan 4.420 nan 0.000 0.216 246 P C 2.164 179.472 177.300 0.012 0.000 1.150 246 P CA 1.976 65.089 63.100 0.022 0.000 0.843 246 P CB -0.158 31.557 31.700 0.026 0.000 0.787 247 A N -0.642 122.183 122.820 0.009 0.000 1.877 247 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 247 A C 2.323 179.907 177.584 0.000 0.000 1.186 247 A CA 1.897 53.946 52.037 0.021 0.000 0.620 247 A CB -1.675 17.369 19.000 0.073 0.000 0.822 247 A HN 0.034 nan 8.150 nan 0.000 0.443 248 V N -0.235 119.661 119.914 -0.029 0.000 2.407 248 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 248 V C 2.957 179.049 176.094 -0.003 0.000 1.055 248 V CA 1.934 64.218 62.300 -0.027 0.000 1.049 248 V CB -1.125 30.674 31.823 -0.042 0.000 0.662 248 V HN 0.613 nan 8.190 nan 0.000 0.455 249 A N -0.371 122.452 122.820 0.005 0.000 1.970 249 A HA 0.136 4.455 4.320 -0.001 0.000 0.216 249 A C 2.352 179.940 177.584 0.008 0.000 1.170 249 A CA 1.521 53.565 52.037 0.011 0.000 0.645 249 A CB -0.470 18.540 19.000 0.017 0.000 0.816 249 A HN 0.519 nan 8.150 nan 0.000 0.447 250 A N -0.476 122.349 122.820 0.007 0.000 1.897 250 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 250 A C 2.218 179.805 177.584 0.004 0.000 1.181 250 A CA 1.506 53.546 52.037 0.006 0.000 0.620 250 A CB -0.484 18.520 19.000 0.007 0.000 0.821 250 A HN 0.476 nan 8.150 nan 0.000 0.443 251 M N -1.288 118.315 119.600 0.005 0.000 2.117 251 M HA -0.150 4.330 4.480 -0.001 0.000 0.262 251 M C 2.435 178.736 176.300 0.003 0.000 1.065 251 M CA 1.539 56.841 55.300 0.004 0.000 1.114 251 M CB -0.341 32.262 32.600 0.005 0.000 1.361 251 M HN 0.419 nan 8.290 nan 0.000 0.408 252 R N 0.647 121.149 120.500 0.003 0.000 2.097 252 R HA -0.197 4.142 4.340 -0.001 0.000 0.236 252 R C 1.971 178.273 176.300 0.003 0.000 1.135 252 R CA 2.175 58.277 56.100 0.003 0.000 0.934 252 R CB -0.306 29.997 30.300 0.005 0.000 0.846 252 R HN 0.495 nan 8.270 nan 0.000 0.431 253 E N -0.199 120.003 120.200 0.003 0.000 2.077 253 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 253 E C 2.005 178.605 176.600 0.001 0.000 0.989 253 E CA 1.043 57.444 56.400 0.002 0.000 0.800 253 E CB -0.204 29.498 29.700 0.002 0.000 0.746 253 E HN 0.421 nan 8.360 nan 0.000 0.452 254 A N 1.695 124.515 122.820 0.000 0.000 1.917 254 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 254 A C 2.217 179.801 177.584 -0.001 0.000 1.182 254 A CA 1.608 53.644 52.037 -0.001 0.000 0.633 254 A CB -0.343 18.656 19.000 -0.002 0.000 0.819 254 A HN 0.127 nan 8.150 nan 0.000 0.448 255 M N -1.003 118.597 119.600 0.000 0.000 2.236 255 M HA -0.042 4.437 4.480 -0.001 0.000 0.266 255 M C 1.908 178.208 176.300 0.001 0.000 1.070 255 M CA 1.223 56.524 55.300 0.001 0.000 1.137 255 M CB -1.251 31.351 32.600 0.002 0.000 1.378 255 M HN 0.538 nan 8.290 nan 0.000 0.426 256 E N 0.624 120.824 120.200 0.001 0.000 2.031 256 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 256 E C 2.022 178.622 176.600 0.001 0.000 0.994 256 E CA 1.298 57.699 56.400 0.001 0.000 0.800 256 E CB -0.200 29.501 29.700 0.002 0.000 0.752 256 E HN 0.409 nan 8.360 nan 0.000 0.447 257 K N 1.014 121.414 120.400 0.000 0.000 2.074 257 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 257 K C 2.210 178.809 176.600 -0.001 0.000 1.048 257 K CA 1.169 57.456 56.287 -0.001 0.000 0.926 257 K CB -0.140 32.360 32.500 -0.001 0.000 0.713 257 K HN 0.066 nan 8.250 nan 0.000 0.444 258 L N 1.434 122.657 121.223 -0.001 0.000 2.141 258 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 258 L C 2.153 179.023 176.870 -0.000 0.000 1.094 258 L CA 1.819 56.658 54.840 -0.001 0.000 0.763 258 L CB -0.459 41.599 42.059 -0.001 0.000 0.908 258 L HN 0.110 nan 8.230 nan 0.000 0.437 259 K N -0.376 120.024 120.400 0.000 0.000 2.062 259 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 259 K C 2.200 178.800 176.600 0.001 0.000 1.051 259 K CA 1.345 57.633 56.287 0.001 0.000 0.941 259 K CB -0.086 32.414 32.500 0.001 0.000 0.719 259 K HN 0.288 nan 8.250 nan 0.000 0.440 260 R N 0.234 120.734 120.500 0.000 0.000 2.062 260 R HA -0.062 4.278 4.340 -0.001 0.000 0.231 260 R C 1.405 177.705 176.300 -0.000 0.000 1.136 260 R CA 1.681 57.781 56.100 0.000 0.000 0.948 260 R CB -0.272 30.028 30.300 0.000 0.000 0.845 260 R HN 0.281 nan 8.270 nan 0.000 0.430 261 D N -1.150 119.249 120.400 -0.001 0.000 2.333 261 D HA 0.058 4.697 4.640 -0.001 0.000 0.208 261 D C 1.208 177.508 176.300 -0.001 0.000 0.984 261 D CA 0.980 54.979 54.000 -0.001 0.000 0.873 261 D CB 0.212 41.011 40.800 -0.002 0.000 0.935 261 D HN 0.447 nan 8.370 nan 0.000 0.521 262 G N 1.183 109.983 108.800 -0.001 0.000 2.175 262 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.265 262 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.265 262 G C 0.339 175.238 174.900 -0.001 0.000 0.979 262 G CA 0.618 45.717 45.100 -0.001 0.000 0.663 262 G HN 0.445 nan 8.290 nan 0.000 0.533 263 I N -0.694 119.875 120.570 -0.002 0.000 2.827 263 I HA 0.396 4.566 4.170 -0.001 0.000 0.298 263 I C -1.871 174.244 176.117 -0.004 0.000 1.235 263 I CA -2.487 58.811 61.300 -0.003 0.000 1.021 263 I CB 2.101 40.099 38.000 -0.003 0.000 1.259 263 I HN -0.094 nan 8.210 nan 0.000 0.427 264 P HA 0.098 nan 4.420 nan 0.000 0.218 264 P C 0.680 177.976 177.300 -0.007 0.000 1.152 264 P CA 1.414 64.510 63.100 -0.006 0.000 0.826 264 P CB 0.237 31.933 31.700 -0.008 0.000 0.790 265 G N -0.724 108.071 108.800 -0.008 0.000 2.182 265 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.248 265 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.248 265 G C -0.089 174.805 174.900 -0.010 0.000 1.042 265 G CA -0.305 44.790 45.100 -0.008 0.000 0.775 265 G HN 0.250 nan 8.290 nan 0.000 0.501 266 L N 0.185 121.400 121.223 -0.013 0.000 2.485 266 L HA 0.190 4.529 4.340 -0.001 0.000 0.275 266 L C 1.069 177.929 176.870 -0.017 0.000 1.207 266 L CA -0.534 54.296 54.840 -0.016 0.000 0.855 266 L CB 0.292 42.338 42.059 -0.022 0.000 1.114 266 L HN 0.150 nan 8.230 nan 0.000 0.485 267 D N 1.925 122.314 120.400 -0.017 0.000 2.548 267 D HA -0.114 4.525 4.640 -0.001 0.000 0.231 267 D C 0.987 177.274 176.300 -0.021 0.000 1.142 267 D CA 0.448 54.438 54.000 -0.017 0.000 0.866 267 D CB 0.783 41.573 40.800 -0.017 0.000 1.190 267 D HN 0.438 nan 8.370 nan 0.000 0.469 268 K N 1.862 122.251 120.400 -0.018 0.000 2.218 268 K HA -0.176 4.144 4.320 -0.001 0.000 0.205 268 K C 1.113 177.697 176.600 -0.026 0.000 1.046 268 K CA 1.243 57.518 56.287 -0.020 0.000 0.933 268 K CB 0.253 32.743 32.500 -0.015 0.000 0.728 268 K HN 0.409 nan 8.250 nan 0.000 0.454 269 E N -0.336 119.848 120.200 -0.027 0.000 2.442 269 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 269 E C 0.285 176.857 176.600 -0.046 0.000 1.030 269 E CA 0.370 56.751 56.400 -0.033 0.000 0.869 269 E CB 0.185 29.869 29.700 -0.026 0.000 0.857 269 E HN 0.376 nan 8.360 nan 0.000 0.505 270 M N 2.339 121.911 119.600 -0.047 0.000 3.213 270 M HA 0.063 4.542 4.480 -0.001 0.000 0.275 270 M C -0.109 176.144 176.300 -0.079 0.000 1.424 270 M CA 0.060 55.325 55.300 -0.059 0.000 1.561 270 M CB 0.047 32.620 32.600 -0.045 0.000 1.109 270 M HN -0.118 nan 8.290 nan 0.000 0.552 271 T N -2.627 111.862 114.554 -0.108 0.000 2.932 271 T HA 0.530 4.880 4.350 -0.001 0.000 0.289 271 T C -1.898 172.645 174.700 -0.262 0.000 1.039 271 T CA -1.825 60.190 62.100 -0.141 0.000 1.024 271 T CB 1.538 70.340 68.868 -0.109 0.000 1.090 271 T HN 0.162 nan 8.240 nan 0.000 0.496 272 P HA -0.163 nan 4.420 nan 0.000 0.217 272 P C 1.220 177.847 177.300 -1.122 0.000 1.148 272 P CA 1.229 63.874 63.100 -0.759 0.000 0.828 272 P CB 0.201 31.603 31.700 -0.497 0.000 0.783 273 Q N -0.151 119.364 119.800 -0.474 0.000 2.020 273 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 273 Q C 2.394 178.296 176.000 -0.163 0.000 0.982 273 Q CA 2.198 57.877 55.803 -0.206 0.000 0.838 273 Q CB -1.039 27.663 28.738 -0.059 0.000 0.899 273 Q HN 0.309 nan 8.270 nan 0.000 0.423 274 M N -0.384 119.119 119.600 -0.162 0.000 2.108 274 M HA -0.117 4.362 4.480 -0.001 0.000 0.261 274 M C 1.800 178.031 176.300 -0.115 0.000 1.066 274 M CA 1.682 56.919 55.300 -0.105 0.000 1.107 274 M CB -0.750 31.799 32.600 -0.085 0.000 1.356 274 M HN 0.208 nan 8.290 nan 0.000 0.406 275 L N -0.181 120.904 121.223 -0.229 0.000 2.046 275 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 275 L C 2.135 178.996 176.870 -0.015 0.000 1.077 275 L CA 1.903 56.638 54.840 -0.175 0.000 0.747 275 L CB -0.669 41.217 42.059 -0.288 0.000 0.896 275 L HN 0.446 nan 8.230 nan 0.000 0.432 276 F N -0.623 119.318 119.950 -0.014 0.000 2.186 276 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 276 F C 2.493 178.284 175.800 -0.014 0.000 1.090 276 F CA 0.633 58.624 58.000 -0.015 0.000 1.307 276 F CB -0.241 38.752 39.000 -0.013 0.000 1.019 276 F HN 0.021 nan 8.300 nan 0.000 0.489 277 R N 0.239 120.827 120.500 0.147 0.000 2.075 277 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 277 R C 2.059 178.388 176.300 0.050 0.000 1.126 277 R CA 1.064 57.210 56.100 0.077 0.000 0.963 277 R CB -0.929 29.397 30.300 0.043 0.000 0.858 277 R HN 0.091 nan 8.270 nan 0.000 0.435 278 V N 0.230 120.163 119.914 0.032 0.000 2.453 278 V HA -0.292 3.827 4.120 -0.001 0.000 0.252 278 V C 1.488 177.599 176.094 0.029 0.000 1.068 278 V CA 1.354 63.666 62.300 0.019 0.000 1.070 278 V CB -0.315 31.508 31.823 -0.001 0.000 0.664 278 V HN 0.501 nan 8.190 nan 0.000 0.461 279 C N 0.762 120.097 119.300 0.059 0.000 2.492 279 C HA 0.546 5.005 4.460 -0.001 0.000 0.317 279 C C 1.647 176.664 174.990 0.045 0.000 1.347 279 C CA -0.160 58.892 59.018 0.056 0.000 1.759 279 C CB -1.323 26.474 27.740 0.094 0.000 2.127 279 C HN 0.821 nan 8.230 nan 0.000 0.579 280 G N 1.544 110.367 108.800 0.038 0.000 2.272 280 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 280 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 280 G C 0.618 175.530 174.900 0.020 0.000 1.067 280 G CA 0.523 45.637 45.100 0.023 0.000 0.902 280 G HN 0.536 nan 8.290 nan 0.000 0.500 281 L N -0.308 120.939 121.223 0.041 0.000 2.046 281 L HA 0.063 4.403 4.340 -0.001 0.000 0.208 281 L C 2.237 179.116 176.870 0.014 0.000 1.077 281 L CA 2.822 57.678 54.840 0.027 0.000 0.747 281 L CB -0.269 41.834 42.059 0.072 0.000 0.896 281 L HN 0.296 nan 8.230 nan 0.000 0.432 282 D N -0.419 119.994 120.400 0.021 0.000 2.097 282 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 282 D C 2.023 178.325 176.300 0.004 0.000 0.989 282 D CA 1.191 55.198 54.000 0.012 0.000 0.827 282 D CB -0.093 40.716 40.800 0.014 0.000 0.966 282 D HN 0.400 nan 8.370 nan 0.000 0.456 283 E N 0.903 121.105 120.200 0.003 0.000 2.070 283 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 283 E C 2.280 178.875 176.600 -0.008 0.000 1.004 283 E CA 0.703 57.102 56.400 -0.002 0.000 0.805 283 E CB -0.380 29.318 29.700 -0.002 0.000 0.744 283 E HN 0.154 nan 8.360 nan 0.000 0.451 284 S N 0.889 116.581 115.700 -0.013 0.000 2.359 284 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 284 S C 2.090 176.676 174.600 -0.022 0.000 1.035 284 S CA 1.397 59.583 58.200 -0.023 0.000 1.018 284 S CB -0.254 62.925 63.200 -0.036 0.000 0.876 284 S HN 0.255 nan 8.310 nan 0.000 0.448 285 M N 1.146 120.735 119.600 -0.018 0.000 2.149 285 M HA -0.132 4.347 4.480 -0.001 0.000 0.261 285 M C 2.168 178.461 176.300 -0.011 0.000 1.064 285 M CA 1.370 56.661 55.300 -0.015 0.000 1.102 285 M CB -0.456 32.139 32.600 -0.010 0.000 1.369 285 M HN 0.196 nan 8.290 nan 0.000 0.408 286 K N -0.084 120.311 120.400 -0.008 0.000 2.057 286 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 286 K C 1.922 178.517 176.600 -0.009 0.000 1.049 286 K CA 1.216 57.499 56.287 -0.007 0.000 0.931 286 K CB -0.303 32.195 32.500 -0.004 0.000 0.714 286 K HN 0.182 nan 8.250 nan 0.000 0.440 287 V N 1.955 121.862 119.914 -0.011 0.000 2.407 287 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 287 V C 2.081 178.166 176.094 -0.014 0.000 1.055 287 V CA 1.860 64.153 62.300 -0.013 0.000 1.049 287 V CB -0.329 31.485 31.823 -0.015 0.000 0.662 287 V HN 0.399 nan 8.190 nan 0.000 0.455 288 D N -0.457 119.933 120.400 -0.016 0.000 2.289 288 D HA -0.016 4.623 4.640 -0.001 0.000 0.207 288 D C 2.078 178.370 176.300 -0.014 0.000 0.966 288 D CA 1.089 55.078 54.000 -0.018 0.000 0.868 288 D CB 0.499 41.285 40.800 -0.023 0.000 0.943 288 D HN 0.410 nan 8.370 nan 0.000 0.514 289 A N 0.687 123.500 122.820 -0.012 0.000 1.874 289 A HA -0.135 4.184 4.320 -0.001 0.000 0.214 289 A C 2.178 179.757 177.584 -0.008 0.000 1.189 289 A CA 0.960 52.992 52.037 -0.009 0.000 0.615 289 A CB -0.461 18.534 19.000 -0.007 0.000 0.830 289 A HN 0.207 nan 8.150 nan 0.000 0.443 290 Q N -0.427 119.368 119.800 -0.008 0.000 2.124 290 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 290 Q C 2.206 178.201 176.000 -0.007 0.000 0.977 290 Q CA 1.331 57.130 55.803 -0.007 0.000 0.850 290 Q CB -0.400 28.334 28.738 -0.006 0.000 0.901 290 Q HN 0.658 nan 8.270 nan 0.000 0.429 291 A N 0.999 123.814 122.820 -0.009 0.000 2.178 291 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 291 A C 1.169 178.748 177.584 -0.009 0.000 1.157 291 A CA 0.926 52.958 52.037 -0.009 0.000 0.689 291 A CB -0.622 18.372 19.000 -0.011 0.000 0.787 291 A HN 0.342 nan 8.150 nan 0.000 0.465 292 G N 0.000 108.795 108.800 -0.008 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925