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_B DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KXXXXXXXKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAF 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 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.705 31.700 0.009 0.000 0.726 3 M N 0.918 120.523 119.600 0.008 0.000 2.245 3 M HA 0.296 4.769 4.480 -0.010 0.000 0.344 3 M C 0.169 176.477 176.300 0.012 0.000 1.170 3 M CA 0.030 55.335 55.300 0.009 0.000 1.135 3 M CB 0.680 33.285 32.600 0.009 0.000 1.574 3 M HN 0.084 nan 8.290 nan 0.000 0.452 4 V N 1.208 121.129 119.914 0.012 0.000 2.881 4 V HA 0.614 4.728 4.120 -0.010 0.000 0.316 4 V C 0.015 176.118 176.094 0.016 0.000 1.070 4 V CA -0.653 61.656 62.300 0.014 0.000 0.976 4 V CB 2.109 33.940 31.823 0.013 0.000 1.038 4 V HN 0.909 nan 8.190 nan 0.000 0.446 5 T N 0.867 115.433 114.554 0.020 0.000 2.916 5 T HA 0.613 4.957 4.350 -0.010 0.000 0.292 5 T C 0.778 175.492 174.700 0.024 0.000 1.055 5 T CA 0.181 62.295 62.100 0.023 0.000 1.009 5 T CB 1.817 70.704 68.868 0.032 0.000 1.118 5 T HN 0.893 nan 8.240 nan 0.000 0.497 6 A N 2.030 124.863 122.820 0.023 0.000 2.239 6 A HA 0.397 4.711 4.320 -0.010 0.000 0.209 6 A C 2.312 179.914 177.584 0.030 0.000 1.171 6 A CA 1.400 53.451 52.037 0.023 0.000 0.768 6 A CB -1.025 17.987 19.000 0.020 0.000 0.790 6 A HN 1.089 nan 8.150 nan 0.000 0.478 7 A N -0.440 122.404 122.820 0.039 0.000 1.877 7 A HA -0.119 4.194 4.320 -0.010 0.000 0.216 7 A C 2.286 179.890 177.584 0.034 0.000 1.186 7 A CA 2.318 54.382 52.037 0.045 0.000 0.620 7 A CB -1.213 17.825 19.000 0.063 0.000 0.822 7 A HN 0.399 nan 8.150 nan 0.000 0.443 8 T N 0.431 115.004 114.554 0.031 0.000 2.788 8 T HA -0.140 4.204 4.350 -0.010 0.000 0.268 8 T C 2.321 177.034 174.700 0.022 0.000 1.044 8 T CA 2.013 64.129 62.100 0.026 0.000 1.139 8 T CB -0.377 68.506 68.868 0.025 0.000 0.867 8 T HN 0.791 nan 8.240 nan 0.000 0.454 9 S N 1.261 116.973 115.700 0.021 0.000 2.406 9 S HA 0.055 4.519 4.470 -0.010 0.000 0.224 9 S C 2.003 176.613 174.600 0.015 0.000 1.030 9 S CA 0.217 58.427 58.200 0.018 0.000 0.958 9 S CB -0.649 62.561 63.200 0.018 0.000 0.811 9 S HN 0.228 nan 8.310 nan 0.000 0.489 10 L N 2.267 123.498 121.223 0.014 0.000 1.990 10 L HA 0.002 4.336 4.340 -0.010 0.000 0.213 10 L C 2.757 179.629 176.870 0.003 0.000 1.072 10 L CA 2.030 56.874 54.840 0.006 0.000 0.755 10 L CB -0.962 41.101 42.059 0.007 0.000 0.889 10 L HN 0.330 nan 8.230 nan 0.000 0.432 11 R N -0.803 119.703 120.500 0.010 0.000 2.083 11 R HA -0.232 4.102 4.340 -0.010 0.000 0.237 11 R C 2.586 178.894 176.300 0.014 0.000 1.137 11 R CA 2.010 58.117 56.100 0.011 0.000 0.951 11 R CB -0.326 29.985 30.300 0.019 0.000 0.851 11 R HN 0.375 nan 8.270 nan 0.000 0.434 12 R N -0.338 120.172 120.500 0.016 0.000 2.092 12 R HA -0.078 4.256 4.340 -0.010 0.000 0.231 12 R C 1.986 178.297 176.300 0.018 0.000 1.119 12 R CA 1.468 57.579 56.100 0.018 0.000 0.970 12 R CB -0.234 30.077 30.300 0.019 0.000 0.864 12 R HN 0.318 nan 8.270 nan 0.000 0.440 13 A N 0.779 123.608 122.820 0.014 0.000 1.968 13 A HA -0.046 4.268 4.320 -0.010 0.000 0.217 13 A C 2.106 179.699 177.584 0.015 0.000 1.169 13 A CA 0.855 52.901 52.037 0.016 0.000 0.638 13 A CB -0.327 18.678 19.000 0.010 0.000 0.812 13 A HN 0.340 nan 8.150 nan 0.000 0.446 14 L N -0.718 120.508 121.223 0.005 0.000 2.156 14 L HA -0.126 4.208 4.340 -0.010 0.000 0.208 14 L C 2.150 179.030 176.870 0.017 0.000 1.095 14 L CA 1.162 56.003 54.840 0.001 0.000 0.770 14 L CB -0.435 41.613 42.059 -0.018 0.000 0.914 14 L HN 0.455 nan 8.230 nan 0.000 0.439 15 E N -0.311 119.903 120.200 0.023 0.000 2.482 15 E HA -0.088 4.256 4.350 -0.010 0.000 0.196 15 E C 0.407 177.026 176.600 0.031 0.000 1.047 15 E CA -0.050 56.368 56.400 0.031 0.000 0.869 15 E CB -0.033 29.685 29.700 0.029 0.000 0.836 15 E HN 0.243 nan 8.360 nan 0.000 0.520 16 N N 0.974 119.692 118.700 0.030 0.000 2.437 16 N HA 0.091 4.824 4.740 -0.010 0.000 0.259 16 N C -2.246 173.289 175.510 0.042 0.000 0.983 16 N CA -2.403 50.668 53.050 0.034 0.000 0.937 16 N CB 1.449 39.956 38.487 0.032 0.000 1.122 16 N HN -0.278 nan 8.380 nan 0.000 0.499 17 P HA -0.000 nan 4.420 nan 0.000 0.228 17 P C 0.055 177.389 177.300 0.057 0.000 1.151 17 P CA 0.821 63.950 63.100 0.047 0.000 0.770 17 P CB 0.448 32.170 31.700 0.036 0.000 0.786 18 D N -1.632 118.800 120.400 0.054 0.000 2.289 18 D HA 0.024 4.658 4.640 -0.010 0.000 0.207 18 D C 0.389 176.747 176.300 0.096 0.000 0.966 18 D CA 0.739 54.776 54.000 0.062 0.000 0.868 18 D CB -0.215 40.613 40.800 0.046 0.000 0.943 18 D HN 0.069 nan 8.370 nan 0.000 0.514 19 S N 0.448 116.207 115.700 0.098 0.000 2.523 19 S HA 0.308 4.772 4.470 -0.010 0.000 0.275 19 S C -0.391 174.320 174.600 0.185 0.000 1.281 19 S CA -0.452 57.815 58.200 0.113 0.000 1.050 19 S CB 0.684 63.922 63.200 0.063 0.000 0.937 19 S HN 0.075 nan 8.310 nan 0.000 0.492 20 F N 3.435 123.403 119.950 0.030 0.000 2.529 20 F HA 0.615 5.135 4.527 -0.012 0.000 0.320 20 F C -1.166 174.658 175.800 0.039 0.000 1.118 20 F CA -1.214 56.806 58.000 0.034 0.000 0.915 20 F CB 0.735 39.761 39.000 0.043 0.000 1.161 20 F HN 0.381 nan 8.300 nan 0.000 0.445 21 I N 6.468 126.609 120.570 -0.716 0.000 2.321 21 I HA 0.439 4.602 4.170 -0.010 0.000 0.291 21 I C -0.933 174.848 176.117 -0.559 0.000 0.998 21 I CA -0.674 60.356 61.300 -0.450 0.000 1.227 21 I CB 1.552 39.377 38.000 -0.291 0.000 1.368 21 I HN 0.278 nan 8.210 nan 0.000 0.466 22 V N 5.951 125.754 119.914 -0.184 0.000 2.407 22 V HA 0.758 4.872 4.120 -0.010 0.000 0.291 22 V C -0.096 176.048 176.094 0.083 0.000 1.018 22 V CA -0.513 61.793 62.300 0.010 0.000 0.842 22 V CB 1.449 33.453 31.823 0.302 0.000 0.996 22 V HN 0.809 nan 8.190 nan 0.000 0.426 23 A N 7.758 130.585 122.820 0.011 0.000 2.466 23 A HA 0.813 5.127 4.320 -0.010 0.000 0.291 23 A C -2.791 174.819 177.584 0.044 0.000 1.234 23 A CA -1.549 50.495 52.037 0.011 0.000 0.752 23 A CB 1.271 20.274 19.000 0.006 0.000 1.153 23 A HN 0.539 nan 8.150 nan 0.000 0.458 24 P HA 0.207 nan 4.420 nan 0.000 0.271 24 P C 0.496 177.844 177.300 0.081 0.000 1.218 24 P CA 0.334 63.391 63.100 -0.073 0.000 0.780 24 P CB 1.074 32.442 31.700 -0.553 0.000 0.901 25 G N 1.671 110.588 108.800 0.195 0.000 2.358 25 G HA2 0.460 4.414 3.960 -0.010 0.000 0.273 25 G HA3 0.460 4.414 3.960 -0.010 0.000 0.273 25 G C 0.026 175.001 174.900 0.126 0.000 1.215 25 G CA -0.347 44.917 45.100 0.274 0.000 0.910 25 G HN 0.495 nan 8.290 nan 0.000 0.467 26 V N 1.523 121.472 119.914 0.058 0.000 3.046 26 V HA 0.826 4.940 4.120 -0.010 0.000 0.316 26 V C 0.063 176.157 176.094 0.001 0.000 1.104 26 V CA -1.005 61.289 62.300 -0.009 0.000 1.006 26 V CB 1.780 33.546 31.823 -0.096 0.000 1.058 26 V HN 0.970 nan 8.190 nan 0.000 0.440 27 Y N -0.003 120.239 120.300 -0.097 0.000 2.729 27 Y HA 0.650 5.193 4.550 -0.011 0.000 0.266 27 Y C -0.309 175.537 175.900 -0.089 0.000 1.064 27 Y CA -0.143 57.894 58.100 -0.105 0.000 1.251 27 Y CB 0.177 38.570 38.460 -0.112 0.000 1.379 27 Y HN 0.854 nan 8.280 nan 0.000 0.569 28 D N -0.779 119.366 120.400 -0.426 0.000 2.769 28 D HA 0.183 4.817 4.640 -0.010 0.000 0.309 28 D C 0.967 177.106 176.300 -0.268 0.000 1.315 28 D CA -0.111 53.699 54.000 -0.316 0.000 0.780 28 D CB 0.783 41.395 40.800 -0.313 0.000 1.312 28 D HN 0.080 nan 8.370 nan 0.000 0.437 29 G N 0.028 108.721 108.800 -0.179 0.000 2.446 29 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.217 29 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.217 29 G C 1.578 176.397 174.900 -0.135 0.000 1.168 29 G CA 0.947 45.969 45.100 -0.130 0.000 0.771 29 G HN 0.386 nan 8.290 nan 0.000 0.551 30 L N 1.225 122.355 121.223 -0.155 0.000 2.017 30 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 30 L C 3.414 180.192 176.870 -0.153 0.000 1.073 30 L CA 1.778 56.541 54.840 -0.129 0.000 0.745 30 L CB -0.384 41.605 42.059 -0.116 0.000 0.894 30 L HN 0.444 nan 8.230 nan 0.000 0.432 31 S N -0.206 115.326 115.700 -0.280 0.000 2.368 31 S HA -0.154 4.310 4.470 -0.010 0.000 0.224 31 S C 2.133 176.640 174.600 -0.154 0.000 1.029 31 S CA 0.831 58.879 58.200 -0.253 0.000 0.988 31 S CB -0.577 62.335 63.200 -0.481 0.000 0.838 31 S HN 0.403 nan 8.310 nan 0.000 0.462 32 A N 2.968 125.687 122.820 -0.168 0.000 1.883 32 A HA -0.118 4.196 4.320 -0.010 0.000 0.217 32 A C 2.404 179.960 177.584 -0.047 0.000 1.186 32 A CA 1.377 53.357 52.037 -0.095 0.000 0.624 32 A CB -0.546 18.391 19.000 -0.105 0.000 0.822 32 A HN 0.396 nan 8.150 nan 0.000 0.444 33 R N -0.461 120.008 120.500 -0.052 0.000 2.073 33 R HA -0.083 4.251 4.340 -0.010 0.000 0.234 33 R C 2.181 178.478 176.300 -0.004 0.000 1.134 33 R CA 1.478 57.564 56.100 -0.024 0.000 0.952 33 R CB -1.365 28.919 30.300 -0.026 0.000 0.850 33 R HN 0.439 nan 8.270 nan 0.000 0.433 34 V N 1.586 121.493 119.914 -0.011 0.000 2.282 34 V HA -0.274 3.840 4.120 -0.010 0.000 0.249 34 V C 2.628 178.760 176.094 0.063 0.000 1.057 34 V CA 2.095 64.404 62.300 0.015 0.000 1.032 34 V CB -1.024 30.802 31.823 0.005 0.000 0.645 34 V HN 0.352 nan 8.190 nan 0.000 0.447 35 A N -0.354 122.508 122.820 0.070 0.000 1.902 35 A HA -0.148 4.166 4.320 -0.010 0.000 0.217 35 A C 2.128 179.855 177.584 0.239 0.000 1.181 35 A CA 1.672 53.813 52.037 0.174 0.000 0.623 35 A CB -0.569 18.467 19.000 0.061 0.000 0.818 35 A HN 0.392 nan 8.150 nan 0.000 0.443 36 L N 0.294 121.591 121.223 0.122 0.000 2.079 36 L HA -0.109 4.225 4.340 -0.010 0.000 0.210 36 L C 2.644 179.550 176.870 0.060 0.000 1.081 36 L CA 2.164 57.061 54.840 0.095 0.000 0.752 36 L CB -1.300 40.786 42.059 0.046 0.000 0.896 36 L HN 0.349 nan 8.230 nan 0.000 0.433 37 S N -0.651 115.075 115.700 0.044 0.000 2.447 37 S HA -0.044 4.420 4.470 -0.010 0.000 0.233 37 S C 1.933 176.536 174.600 0.005 0.000 1.006 37 S CA 0.845 59.055 58.200 0.017 0.000 0.957 37 S CB -0.139 63.069 63.200 0.013 0.000 0.773 37 S HN 0.497 nan 8.310 nan 0.000 0.507 38 A N 0.285 123.123 122.820 0.029 0.000 2.178 38 A HA 0.530 4.844 4.320 -0.010 0.000 0.211 38 A C 1.581 179.054 177.584 -0.185 0.000 1.157 38 A CA 0.743 52.763 52.037 -0.028 0.000 0.780 38 A CB -0.329 18.724 19.000 0.088 0.000 0.828 38 A HN 0.830 nan 8.150 nan 0.000 0.476 39 G N -1.826 106.893 108.800 -0.134 0.000 2.143 39 G HA2 -0.172 3.781 3.960 -0.010 0.000 0.175 39 G HA3 -0.172 3.781 3.960 -0.010 0.000 0.175 39 G C -0.089 174.648 174.900 -0.271 0.000 1.004 39 G CA -0.315 44.673 45.100 -0.187 0.000 0.671 39 G HN 0.251 nan 8.290 nan 0.000 0.512 40 F N 1.287 121.246 119.950 0.014 0.000 2.538 40 F HA 0.328 4.849 4.527 -0.011 0.000 0.371 40 F C 1.164 176.976 175.800 0.020 0.000 1.087 40 F CA 0.027 58.042 58.000 0.025 0.000 1.250 40 F CB 0.798 39.818 39.000 0.034 0.000 1.110 40 F HN -0.050 nan 8.300 nan 0.000 0.570 41 D N 2.548 123.061 120.400 0.187 0.000 2.325 41 D HA 0.336 4.969 4.640 -0.010 0.000 0.225 41 D C -0.032 176.330 176.300 0.102 0.000 1.096 41 D CA 0.355 54.420 54.000 0.108 0.000 0.844 41 D CB 0.313 41.156 40.800 0.071 0.000 0.925 41 D HN 0.476 nan 8.370 nan 0.000 0.513 42 A N 0.062 122.964 122.820 0.137 0.000 2.594 42 A HA 0.630 4.944 4.320 -0.010 0.000 0.296 42 A C -1.536 176.101 177.584 0.088 0.000 1.056 42 A CA -0.641 51.448 52.037 0.085 0.000 0.693 42 A CB 0.900 19.929 19.000 0.049 0.000 1.278 42 A HN 0.065 nan 8.150 nan 0.000 0.408 43 L N 0.632 121.894 121.223 0.064 0.000 2.327 43 L HA 0.689 5.023 4.340 -0.010 0.000 0.258 43 L C -1.100 175.835 176.870 0.108 0.000 1.024 43 L CA -0.890 53.983 54.840 0.055 0.000 0.825 43 L CB 2.160 44.230 42.059 0.019 0.000 1.386 43 L HN 0.793 nan 8.230 nan 0.000 0.417 44 Y N 1.930 122.222 120.300 -0.013 0.000 2.338 44 Y HA 0.492 5.036 4.550 -0.011 0.000 0.333 44 Y C -0.539 175.379 175.900 0.030 0.000 0.968 44 Y CA -1.041 57.068 58.100 0.015 0.000 1.123 44 Y CB 1.745 40.215 38.460 0.017 0.000 1.165 44 Y HN 0.539 nan 8.280 nan 0.000 0.452 45 M N 7.022 126.271 119.600 -0.586 0.000 2.156 45 M HA 0.175 4.648 4.480 -0.010 0.000 0.345 45 M C -0.219 175.614 176.300 -0.778 0.000 1.398 45 M CA 0.010 55.008 55.300 -0.503 0.000 1.148 45 M CB 0.292 32.716 32.600 -0.293 0.000 1.663 45 M HN 0.873 nan 8.290 nan 0.000 0.464 46 T N 2.919 117.194 114.554 -0.466 0.000 2.869 46 T HA 0.373 4.717 4.350 -0.010 0.000 0.295 46 T C 1.172 175.852 174.700 -0.034 0.000 0.987 46 T CA 0.070 62.057 62.100 -0.187 0.000 1.109 46 T CB 1.110 70.030 68.868 0.087 0.000 0.932 46 T HN 0.860 nan 8.240 nan 0.000 0.518 47 G N 2.571 111.416 108.800 0.076 0.000 2.494 47 G HA2 0.161 4.115 3.960 -0.010 0.000 0.216 47 G HA3 0.161 4.115 3.960 -0.010 0.000 0.216 47 G C 1.676 176.636 174.900 0.101 0.000 1.140 47 G CA 0.599 45.760 45.100 0.102 0.000 0.801 47 G HN 0.927 nan 8.290 nan 0.000 0.536 48 A N 0.995 123.882 122.820 0.112 0.000 1.930 48 A HA 0.203 4.517 4.320 -0.010 0.000 0.217 48 A C 2.630 180.203 177.584 -0.019 0.000 1.175 48 A CA 1.929 54.015 52.037 0.082 0.000 0.627 48 A CB -0.854 18.237 19.000 0.152 0.000 0.815 48 A HN 0.430 nan 8.150 nan 0.000 0.443 49 G N -1.196 107.552 108.800 -0.087 0.000 2.422 49 G HA2 -0.077 3.877 3.960 -0.010 0.000 0.218 49 G HA3 -0.077 3.877 3.960 -0.010 0.000 0.218 49 G C 1.517 176.396 174.900 -0.035 0.000 1.140 49 G CA 1.576 46.563 45.100 -0.189 0.000 0.775 49 G HN 0.434 nan 8.290 nan 0.000 0.545 50 T N 1.728 116.306 114.554 0.040 0.000 2.737 50 T HA 0.048 4.392 4.350 -0.010 0.000 0.265 50 T C 2.861 177.596 174.700 0.059 0.000 1.038 50 T CA 1.407 63.539 62.100 0.054 0.000 1.144 50 T CB -0.420 68.474 68.868 0.043 0.000 0.866 50 T HN 0.344 nan 8.240 nan 0.000 0.434 51 A N 1.710 124.587 122.820 0.094 0.000 1.892 51 A HA 0.024 4.338 4.320 -0.010 0.000 0.218 51 A C 2.656 180.295 177.584 0.091 0.000 1.188 51 A CA 2.126 54.249 52.037 0.145 0.000 0.631 51 A CB -1.245 17.824 19.000 0.115 0.000 0.822 51 A HN 0.522 nan 8.150 nan 0.000 0.447 52 A N -1.304 121.522 122.820 0.010 0.000 1.877 52 A HA -0.091 4.223 4.320 -0.010 0.000 0.216 52 A C 2.519 180.085 177.584 -0.030 0.000 1.186 52 A CA 2.291 54.305 52.037 -0.037 0.000 0.620 52 A CB -0.893 18.023 19.000 -0.140 0.000 0.822 52 A HN 0.544 nan 8.150 nan 0.000 0.443 53 S N -1.143 114.545 115.700 -0.019 0.000 2.377 53 S HA -0.050 4.413 4.470 -0.010 0.000 0.223 53 S C 1.863 176.453 174.600 -0.016 0.000 1.030 53 S CA 1.297 59.520 58.200 0.038 0.000 0.970 53 S CB -0.286 63.034 63.200 0.200 0.000 0.830 53 S HN 0.250 nan 8.310 nan 0.000 0.473 54 V N 1.024 120.890 119.914 -0.079 0.000 2.488 54 V HA 0.013 4.126 4.120 -0.010 0.000 0.246 54 V C 1.696 177.569 176.094 -0.368 0.000 1.046 54 V CA 1.377 63.517 62.300 -0.267 0.000 1.053 54 V CB -0.456 31.140 31.823 -0.377 0.000 0.679 54 V HN 0.580 nan 8.190 nan 0.000 0.458 55 H N -0.971 118.106 119.070 0.012 0.000 3.170 55 H HA 0.296 4.845 4.556 -0.011 0.000 0.264 55 H C 1.786 177.119 175.328 0.008 0.000 1.113 55 H CA 0.677 56.731 56.048 0.010 0.000 1.194 55 H CB 0.706 30.475 29.762 0.012 0.000 1.553 55 H HN 0.442 nan 8.280 nan 0.000 0.538 56 G N 2.334 111.187 108.800 0.088 0.000 2.323 56 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.292 56 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.292 56 G C -0.024 174.913 174.900 0.062 0.000 1.040 56 G CA 0.294 45.426 45.100 0.054 0.000 0.942 56 G HN 0.260 nan 8.290 nan 0.000 0.506 57 Q N -1.124 118.722 119.800 0.077 0.000 2.458 57 Q HA 0.773 5.107 4.340 -0.010 0.000 0.282 57 Q C 0.435 176.465 176.000 0.049 0.000 1.106 57 Q CA -0.164 55.674 55.803 0.059 0.000 0.814 57 Q CB 2.019 30.792 28.738 0.059 0.000 1.425 57 Q HN 0.774 nan 8.270 nan 0.000 0.437 58 A N 0.569 123.413 122.820 0.042 0.000 2.346 58 A HA 0.107 4.421 4.320 -0.010 0.000 0.252 58 A C -0.015 177.602 177.584 0.054 0.000 1.089 58 A CA -0.126 51.940 52.037 0.048 0.000 0.797 58 A CB 0.043 19.068 19.000 0.043 0.000 1.047 58 A HN 0.626 nan 8.150 nan 0.000 0.494 59 D N 0.795 121.235 120.400 0.067 0.000 2.551 59 D HA 0.271 4.905 4.640 -0.010 0.000 0.223 59 D C 0.194 176.529 176.300 0.058 0.000 1.144 59 D CA 0.365 54.410 54.000 0.075 0.000 1.025 59 D CB -0.572 40.287 40.800 0.098 0.000 1.085 59 D HN 0.388 nan 8.370 nan 0.000 0.506 60 L N 0.991 122.239 121.223 0.043 0.000 2.857 60 L HA 0.340 4.673 4.340 -0.010 0.000 0.249 60 L C 1.268 178.153 176.870 0.025 0.000 1.172 60 L CA -0.174 54.683 54.840 0.028 0.000 0.980 60 L CB 0.274 42.343 42.059 0.017 0.000 1.299 60 L HN 0.466 nan 8.230 nan 0.000 0.535 61 G N 1.810 110.634 108.800 0.040 0.000 2.248 61 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.252 61 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.252 61 G C 0.375 175.297 174.900 0.036 0.000 1.085 61 G CA 0.412 45.541 45.100 0.049 0.000 0.845 61 G HN 0.457 nan 8.290 nan 0.000 0.494 62 I N -3.147 117.429 120.570 0.010 0.000 3.968 62 I HA 0.380 4.544 4.170 -0.010 0.000 0.328 62 I C 1.283 177.321 176.117 -0.132 0.000 1.290 62 I CA -0.777 60.472 61.300 -0.084 0.000 1.163 62 I CB -0.099 37.811 38.000 -0.149 0.000 1.024 62 I HN 0.143 nan 8.210 nan 0.000 0.413 63 C N 3.117 122.440 119.300 0.038 0.000 2.514 63 C HA 0.552 5.006 4.460 -0.010 0.000 0.392 63 C C 1.486 176.540 174.990 0.107 0.000 1.294 63 C CA -0.315 58.779 59.018 0.127 0.000 1.957 63 C CB -0.376 27.480 27.740 0.194 0.000 2.541 63 C HN 0.618 nan 8.230 nan 0.000 0.569 64 T N 1.025 115.596 114.554 0.029 0.000 2.770 64 T HA 0.232 4.575 4.350 -0.010 0.000 0.281 64 T C 1.140 175.599 174.700 -0.401 0.000 0.981 64 T CA -0.577 61.477 62.100 -0.076 0.000 0.955 64 T CB 0.371 69.211 68.868 -0.047 0.000 1.060 64 T HN 0.434 nan 8.240 nan 0.000 0.531 65 L N 1.547 122.412 121.223 -0.597 0.000 2.013 65 L HA -0.092 4.241 4.340 -0.010 0.000 0.212 65 L C 2.142 178.831 176.870 -0.301 0.000 1.073 65 L CA 2.028 56.445 54.840 -0.705 0.000 0.753 65 L CB -1.804 40.013 42.059 -0.403 0.000 0.890 65 L HN 0.761 nan 8.230 nan 0.000 0.432 66 N N 0.257 118.855 118.700 -0.171 0.000 2.021 66 N HA -0.228 4.506 4.740 -0.010 0.000 0.198 66 N C 1.495 176.959 175.510 -0.077 0.000 1.041 66 N CA 1.903 54.898 53.050 -0.092 0.000 0.862 66 N CB -0.660 37.795 38.487 -0.053 0.000 1.048 66 N HN 0.457 nan 8.380 nan 0.000 0.427 67 D N 0.085 120.455 120.400 -0.051 0.000 2.106 67 D HA -0.173 4.461 4.640 -0.010 0.000 0.191 67 D C 1.888 178.157 176.300 -0.052 0.000 0.997 67 D CA 1.131 55.117 54.000 -0.023 0.000 0.834 67 D CB -0.230 40.620 40.800 0.084 0.000 0.956 67 D HN 0.247 nan 8.370 nan 0.000 0.448 68 M N 0.072 119.632 119.600 -0.066 0.000 2.123 68 M HA -0.050 4.423 4.480 -0.010 0.000 0.263 68 M C 2.210 178.466 176.300 -0.073 0.000 1.069 68 M CA 0.732 56.014 55.300 -0.030 0.000 1.133 68 M CB -0.631 31.965 32.600 -0.006 0.000 1.356 68 M HN -0.020 nan 8.290 nan 0.000 0.415 69 R N 0.659 121.123 120.500 -0.059 0.000 2.096 69 R HA -0.092 4.242 4.340 -0.010 0.000 0.235 69 R C 1.862 178.065 176.300 -0.162 0.000 1.127 69 R CA 1.721 57.738 56.100 -0.138 0.000 0.968 69 R CB -0.353 29.938 30.300 -0.016 0.000 0.861 69 R HN 0.332 nan 8.270 nan 0.000 0.440 70 A N 0.786 123.539 122.820 -0.110 0.000 1.930 70 A HA -0.182 4.132 4.320 -0.010 0.000 0.217 70 A C 1.948 179.463 177.584 -0.114 0.000 1.175 70 A CA 1.684 53.661 52.037 -0.099 0.000 0.627 70 A CB -0.575 18.379 19.000 -0.077 0.000 0.815 70 A HN 0.442 nan 8.150 nan 0.000 0.443 71 N N -0.133 118.495 118.700 -0.120 0.000 2.207 71 N HA 0.023 4.757 4.740 -0.010 0.000 0.182 71 N C 1.775 177.192 175.510 -0.156 0.000 1.020 71 N CA 1.556 54.535 53.050 -0.119 0.000 0.858 71 N CB -0.323 38.109 38.487 -0.092 0.000 0.991 71 N HN 0.325 nan 8.380 nan 0.000 0.427 72 A N 0.521 123.206 122.820 -0.225 0.000 1.902 72 A HA -0.151 4.163 4.320 -0.010 0.000 0.217 72 A C 2.091 179.529 177.584 -0.243 0.000 1.181 72 A CA 1.655 53.516 52.037 -0.293 0.000 0.623 72 A CB -0.807 17.857 19.000 -0.560 0.000 0.818 72 A HN 0.529 nan 8.150 nan 0.000 0.443 73 E N -0.913 119.150 120.200 -0.228 0.000 2.085 73 E HA -0.230 4.114 4.350 -0.010 0.000 0.194 73 E C 2.021 178.555 176.600 -0.111 0.000 0.994 73 E CA 1.444 57.752 56.400 -0.153 0.000 0.801 73 E CB -0.190 29.436 29.700 -0.124 0.000 0.743 73 E HN 0.557 nan 8.360 nan 0.000 0.453 74 M N 0.639 120.174 119.600 -0.109 0.000 2.086 74 M HA -0.156 4.318 4.480 -0.010 0.000 0.261 74 M C 2.069 178.316 176.300 -0.088 0.000 1.067 74 M CA 1.481 56.727 55.300 -0.089 0.000 1.116 74 M CB -0.301 32.246 32.600 -0.088 0.000 1.348 74 M HN 0.211 nan 8.290 nan 0.000 0.407 75 I N -0.270 120.237 120.570 -0.105 0.000 2.252 75 I HA -0.250 3.913 4.170 -0.010 0.000 0.245 75 I C 2.228 178.300 176.117 -0.075 0.000 1.102 75 I CA 1.067 62.310 61.300 -0.095 0.000 1.385 75 I CB -0.492 37.441 38.000 -0.113 0.000 1.064 75 I HN 0.231 nan 8.210 nan 0.000 0.414 76 S N 0.750 116.400 115.700 -0.083 0.000 2.419 76 S HA -0.132 4.332 4.470 -0.010 0.000 0.235 76 S C 1.524 176.098 174.600 -0.043 0.000 1.019 76 S CA 1.188 59.352 58.200 -0.060 0.000 0.982 76 S CB -0.290 62.868 63.200 -0.070 0.000 0.789 76 S HN 0.469 nan 8.310 nan 0.000 0.490 77 N N 0.362 119.032 118.700 -0.049 0.000 2.205 77 N HA 0.306 5.040 4.740 -0.010 0.000 0.201 77 N C 1.162 176.652 175.510 -0.033 0.000 1.128 77 N CA -0.006 53.022 53.050 -0.037 0.000 0.867 77 N CB 0.187 38.651 38.487 -0.038 0.000 0.996 77 N HN 0.357 nan 8.380 nan 0.000 0.503 78 I N -0.085 120.463 120.570 -0.036 0.000 2.127 78 I HA -0.177 3.986 4.170 -0.010 0.000 0.241 78 I C 0.992 177.098 176.117 -0.019 0.000 1.075 78 I CA 1.195 62.477 61.300 -0.030 0.000 1.334 78 I CB 0.029 38.007 38.000 -0.036 0.000 1.040 78 I HN -0.048 nan 8.210 nan 0.000 0.405 79 S N 0.267 115.958 115.700 -0.014 0.000 2.539 79 S HA 0.342 4.806 4.470 -0.010 0.000 0.235 79 S C -1.891 172.707 174.600 -0.004 0.000 1.326 79 S CA -1.489 56.709 58.200 -0.005 0.000 1.183 79 S CB 0.737 63.940 63.200 0.004 0.000 1.073 79 S HN -0.120 nan 8.310 nan 0.000 0.480 80 P HA -0.059 nan 4.420 nan 0.000 0.223 80 P C 1.095 178.397 177.300 0.004 0.000 1.144 80 P CA 0.834 63.931 63.100 -0.004 0.000 0.783 80 P CB -0.041 31.657 31.700 -0.004 0.000 0.771 81 S N -3.637 112.067 115.700 0.007 0.000 2.556 81 S HA 0.098 4.562 4.470 -0.010 0.000 0.216 81 S C 0.797 175.406 174.600 0.015 0.000 0.970 81 S CA -0.136 58.071 58.200 0.011 0.000 0.912 81 S CB -0.953 62.253 63.200 0.010 0.000 0.790 81 S HN -0.042 nan 8.310 nan 0.000 0.504 82 T N 5.196 119.759 114.554 0.016 0.000 2.743 82 T HA 0.419 4.763 4.350 -0.010 0.000 0.293 82 T C -2.823 171.890 174.700 0.023 0.000 0.945 82 T CA -1.253 60.862 62.100 0.024 0.000 1.030 82 T CB 1.075 69.961 68.868 0.031 0.000 0.912 82 T HN 0.118 nan 8.240 nan 0.000 0.483 83 P HA 0.144 nan 4.420 nan 0.000 0.263 83 P C -0.869 176.449 177.300 0.030 0.000 1.195 83 P CA -0.192 62.924 63.100 0.027 0.000 0.762 83 P CB 0.388 32.102 31.700 0.024 0.000 0.799 84 V N 5.959 125.889 119.914 0.026 0.000 2.370 84 V HA 0.328 4.442 4.120 -0.010 0.000 0.283 84 V C 0.440 176.567 176.094 0.055 0.000 1.023 84 V CA -0.473 61.840 62.300 0.022 0.000 0.857 84 V CB 1.188 32.997 31.823 -0.023 0.000 0.985 84 V HN 0.377 nan 8.190 nan 0.000 0.443 85 I N 4.463 125.092 120.570 0.098 0.000 2.315 85 I HA 0.655 4.819 4.170 -0.010 0.000 0.291 85 I C 0.480 176.676 176.117 0.131 0.000 1.006 85 I CA -0.112 61.299 61.300 0.184 0.000 1.265 85 I CB 1.389 39.564 38.000 0.291 0.000 1.387 85 I HN 0.681 nan 8.210 nan 0.000 0.475 86 A N 4.697 127.587 122.820 0.117 0.000 2.330 86 A HA 0.434 4.748 4.320 -0.010 0.000 0.327 86 A C -0.574 177.003 177.584 -0.011 0.000 1.155 86 A CA -0.645 51.390 52.037 -0.004 0.000 0.803 86 A CB 1.046 20.054 19.000 0.014 0.000 1.208 86 A HN 0.685 nan 8.150 nan 0.000 0.477 87 D N 1.544 121.841 120.400 -0.171 0.000 2.472 87 D HA 0.362 4.996 4.640 -0.010 0.000 0.237 87 D C 0.614 176.959 176.300 0.076 0.000 1.141 87 D CA 1.153 55.025 54.000 -0.214 0.000 0.875 87 D CB 0.909 41.738 40.800 0.048 0.000 1.192 87 D HN 0.596 nan 8.370 nan 0.000 0.450 88 A N 3.237 126.092 122.820 0.058 0.000 2.630 88 A HA 0.222 4.536 4.320 -0.010 0.000 0.287 88 A C 0.722 178.278 177.584 -0.048 0.000 1.040 88 A CA 0.129 52.240 52.037 0.124 0.000 0.971 88 A CB 0.099 19.030 19.000 -0.115 0.000 1.241 88 A HN 0.641 nan 8.150 nan 0.000 0.558 89 D N 0.237 120.642 120.400 0.009 0.000 3.899 89 D HA -0.260 4.373 4.640 -0.010 0.000 0.146 89 D C 1.221 177.432 176.300 -0.149 0.000 0.820 89 D CA 2.915 56.860 54.000 -0.091 0.000 1.056 89 D CB -1.138 39.528 40.800 -0.223 0.000 0.474 89 D HN 0.773 nan 8.370 nan 0.000 0.457 90 T N -2.274 112.090 114.554 -0.317 0.000 3.129 90 T HA 0.487 4.831 4.350 -0.010 0.000 0.267 90 T C 1.283 175.844 174.700 -0.232 0.000 1.018 90 T CA 1.069 63.062 62.100 -0.178 0.000 0.903 90 T CB 0.540 69.335 68.868 -0.122 0.000 1.067 90 T HN 1.206 nan 8.240 nan 0.000 0.549 91 G N 1.426 109.959 108.800 -0.444 0.000 2.159 91 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.256 91 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.256 91 G C 0.425 175.213 174.900 -0.186 0.000 0.977 91 G CA 0.058 44.986 45.100 -0.286 0.000 0.652 91 G HN 0.761 nan 8.290 nan 0.000 0.531 92 Y N -2.302 117.979 120.300 -0.032 0.000 4.490 92 Y HA -0.040 4.504 4.550 -0.010 0.000 0.233 92 Y C 1.718 177.607 175.900 -0.019 0.000 1.101 92 Y CA 1.831 59.916 58.100 -0.026 0.000 2.010 92 Y CB -1.519 36.918 38.460 -0.039 0.000 1.622 92 Y HN 1.973 nan 8.280 nan 0.000 0.675 93 G N -1.501 107.313 108.800 0.023 0.000 2.334 93 G HA2 0.443 4.397 3.960 -0.010 0.000 0.249 93 G HA3 0.443 4.397 3.960 -0.010 0.000 0.249 93 G C 0.165 175.071 174.900 0.009 0.000 1.327 93 G CA -0.211 44.903 45.100 0.023 0.000 0.979 93 G HN 0.748 nan 8.290 nan 0.000 0.471 94 G N -0.076 108.732 108.800 0.014 0.000 2.611 94 G HA2 0.485 4.438 3.960 -0.010 0.000 0.273 94 G HA3 0.485 4.438 3.960 -0.010 0.000 0.273 94 G C -0.772 174.134 174.900 0.010 0.000 1.305 94 G CA 0.198 45.305 45.100 0.011 0.000 1.010 94 G HN 0.461 nan 8.290 nan 0.000 0.509 95 P HA -0.135 nan 4.420 nan 0.000 0.217 95 P C 2.012 179.317 177.300 0.008 0.000 1.151 95 P CA 0.759 63.863 63.100 0.008 0.000 0.849 95 P CB 0.117 31.821 31.700 0.006 0.000 0.787 96 I N -1.872 118.704 120.570 0.009 0.000 2.226 96 I HA -0.202 3.962 4.170 -0.010 0.000 0.245 96 I C 2.134 178.255 176.117 0.008 0.000 1.100 96 I CA 1.706 63.011 61.300 0.008 0.000 1.374 96 I CB -1.059 36.946 38.000 0.009 0.000 1.057 96 I HN 0.050 nan 8.210 nan 0.000 0.413 97 M N -0.026 119.582 119.600 0.014 0.000 2.200 97 M HA -0.074 4.400 4.480 -0.010 0.000 0.265 97 M C 2.496 178.802 176.300 0.011 0.000 1.066 97 M CA 1.063 56.377 55.300 0.023 0.000 1.127 97 M CB -0.928 31.700 32.600 0.046 0.000 1.379 97 M HN 0.043 nan 8.290 nan 0.000 0.420 98 V N 0.738 120.652 119.914 0.001 0.000 2.324 98 V HA -0.277 3.836 4.120 -0.010 0.000 0.250 98 V C 2.720 178.793 176.094 -0.035 0.000 1.060 98 V CA 1.994 64.283 62.300 -0.018 0.000 1.042 98 V CB -1.618 30.208 31.823 0.006 0.000 0.650 98 V HN 0.471 nan 8.190 nan 0.000 0.450 99 A N -0.060 122.754 122.820 -0.011 0.000 1.877 99 A HA -0.210 4.104 4.320 -0.010 0.000 0.216 99 A C 2.404 179.975 177.584 -0.022 0.000 1.186 99 A CA 1.817 53.852 52.037 -0.003 0.000 0.620 99 A CB -0.530 18.474 19.000 0.007 0.000 0.822 99 A HN 0.487 nan 8.150 nan 0.000 0.443 100 R N -0.907 119.579 120.500 -0.023 0.000 2.103 100 R HA -0.120 4.214 4.340 -0.010 0.000 0.242 100 R C 2.281 178.545 176.300 -0.060 0.000 1.142 100 R CA 1.943 58.026 56.100 -0.027 0.000 0.960 100 R CB -0.859 29.432 30.300 -0.015 0.000 0.858 100 R HN 0.553 nan 8.270 nan 0.000 0.439 101 T N 0.109 114.595 114.554 -0.112 0.000 2.746 101 T HA -0.110 4.234 4.350 -0.010 0.000 0.267 101 T C 1.841 176.307 174.700 -0.391 0.000 1.039 101 T CA 1.808 63.754 62.100 -0.257 0.000 1.142 101 T CB -0.252 68.418 68.868 -0.330 0.000 0.866 101 T HN 0.333 nan 8.240 nan 0.000 0.444 102 T N 2.055 116.421 114.554 -0.313 0.000 2.708 102 T HA -0.085 4.259 4.350 -0.010 0.000 0.266 102 T C 1.974 176.658 174.700 -0.027 0.000 1.037 102 T CA 1.282 63.252 62.100 -0.216 0.000 1.146 102 T CB -0.256 68.623 68.868 0.019 0.000 0.865 102 T HN 0.530 nan 8.240 nan 0.000 0.435 103 E N 1.026 121.222 120.200 -0.007 0.000 2.047 103 E HA -0.132 4.212 4.350 -0.010 0.000 0.191 103 E C 2.596 179.221 176.600 0.042 0.000 0.987 103 E CA 0.988 57.404 56.400 0.028 0.000 0.799 103 E CB -0.123 29.587 29.700 0.016 0.000 0.752 103 E HN 0.523 nan 8.360 nan 0.000 0.449 104 Q N -0.286 119.535 119.800 0.035 0.000 2.050 104 Q HA -0.197 4.137 4.340 -0.010 0.000 0.202 104 Q C 2.028 178.104 176.000 0.128 0.000 0.980 104 Q CA 1.367 57.207 55.803 0.062 0.000 0.840 104 Q CB -0.227 28.542 28.738 0.051 0.000 0.898 104 Q HN 0.331 nan 8.270 nan 0.000 0.424 105 Y N 0.928 121.166 120.300 -0.103 0.000 2.165 105 Y HA -0.249 4.295 4.550 -0.010 0.000 0.286 105 Y C 2.699 178.598 175.900 -0.002 0.000 1.155 105 Y CA 1.261 59.314 58.100 -0.078 0.000 1.164 105 Y CB -0.598 37.760 38.460 -0.170 0.000 0.978 105 Y HN 0.055 nan 8.280 nan 0.000 0.513 106 S N -0.145 115.663 115.700 0.181 0.000 2.343 106 S HA -0.207 4.257 4.470 -0.010 0.000 0.219 106 S C 2.047 176.692 174.600 0.075 0.000 1.033 106 S CA 1.364 59.644 58.200 0.133 0.000 1.014 106 S CB -0.370 62.903 63.200 0.122 0.000 0.915 106 S HN 0.403 nan 8.310 nan 0.000 0.435 107 R N 1.212 121.745 120.500 0.055 0.000 2.133 107 R HA -0.075 4.259 4.340 -0.010 0.000 0.247 107 R C 2.437 178.743 176.300 0.010 0.000 1.151 107 R CA 1.599 57.715 56.100 0.028 0.000 0.971 107 R CB -0.613 29.699 30.300 0.020 0.000 0.866 107 R HN 0.282 nan 8.270 nan 0.000 0.447 108 S N -0.946 114.753 115.700 -0.001 0.000 2.474 108 S HA -0.004 4.460 4.470 -0.010 0.000 0.235 108 S C 1.312 175.888 174.600 -0.039 0.000 0.997 108 S CA 1.029 59.205 58.200 -0.040 0.000 0.949 108 S CB 0.346 63.488 63.200 -0.096 0.000 0.766 108 S HN 0.719 nan 8.310 nan 0.000 0.517 109 G N 0.640 109.434 108.800 -0.009 0.000 2.134 109 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.209 109 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.209 109 G C 0.057 174.958 174.900 0.002 0.000 0.993 109 G CA -0.115 44.985 45.100 0.001 0.000 0.669 109 G HN 0.381 nan 8.290 nan 0.000 0.519 110 V N 0.817 120.731 119.914 0.001 0.000 2.585 110 V HA 0.406 4.519 4.120 -0.010 0.000 0.296 110 V C 1.803 177.959 176.094 0.103 0.000 1.035 110 V CA 1.036 63.351 62.300 0.024 0.000 1.084 110 V CB 1.049 32.871 31.823 -0.001 0.000 0.953 110 V HN 0.883 nan 8.190 nan 0.000 0.483 111 A N 4.006 126.878 122.820 0.086 0.000 1.970 111 A HA 0.586 4.900 4.320 -0.010 0.000 0.216 111 A C 1.046 178.694 177.584 0.107 0.000 1.170 111 A CA 1.161 53.249 52.037 0.086 0.000 0.645 111 A CB 0.022 19.054 19.000 0.052 0.000 0.816 111 A HN 1.313 nan 8.150 nan 0.000 0.447 112 A N -1.310 121.599 122.820 0.147 0.000 2.612 112 A HA 0.662 4.976 4.320 -0.010 0.000 0.293 112 A C -1.054 176.681 177.584 0.252 0.000 1.075 112 A CA -0.489 51.609 52.037 0.101 0.000 0.680 112 A CB 0.572 19.596 19.000 0.040 0.000 1.279 112 A HN 1.115 nan 8.150 nan 0.000 0.411 113 F N -0.871 119.177 119.950 0.162 0.000 2.591 113 F HA 0.770 5.292 4.527 -0.009 0.000 0.309 113 F C -0.505 175.376 175.800 0.134 0.000 1.098 113 F CA -0.913 57.177 58.000 0.150 0.000 0.937 113 F CB 0.799 39.907 39.000 0.181 0.000 1.250 113 F HN 0.809 nan 8.300 nan 0.000 0.447 114 H N 1.111 120.408 119.070 0.378 0.000 2.472 114 H HA 0.797 5.347 4.556 -0.011 0.000 0.335 114 H C -1.261 174.237 175.328 0.283 0.000 1.136 114 H CA -1.293 54.916 56.048 0.268 0.000 1.264 114 H CB 1.664 31.623 29.762 0.329 0.000 1.486 114 H HN 0.838 nan 8.280 nan 0.000 0.517 115 I N 2.285 123.066 120.570 0.351 0.000 2.466 115 I HA 0.207 4.371 4.170 -0.010 0.000 0.289 115 I C -0.284 175.983 176.117 0.250 0.000 1.026 115 I CA -0.724 60.733 61.300 0.262 0.000 1.078 115 I CB 1.622 39.769 38.000 0.246 0.000 1.249 115 I HN 0.863 nan 8.210 nan 0.000 0.429 116 E N 4.688 124.987 120.200 0.166 0.000 2.281 116 E HA 0.308 4.652 4.350 -0.010 0.000 0.257 116 E C -0.931 175.692 176.600 0.039 0.000 0.971 116 E CA -0.633 55.805 56.400 0.063 0.000 0.839 116 E CB 1.532 31.186 29.700 -0.077 0.000 1.238 116 E HN 0.562 nan 8.360 nan 0.000 0.412 117 D N -0.087 120.158 120.400 -0.259 0.000 2.342 117 D HA 0.010 4.643 4.640 -0.010 0.000 0.221 117 D C 0.035 176.244 176.300 -0.152 0.000 1.101 117 D CA -0.108 53.675 54.000 -0.362 0.000 0.837 117 D CB 0.069 40.275 40.800 -0.991 0.000 0.938 117 D HN 0.306 nan 8.370 nan 0.000 0.508 118 Q N 0.251 119.989 119.800 -0.104 0.000 2.382 118 Q HA 0.323 4.656 4.340 -0.010 0.000 0.229 118 Q C 0.025 176.004 176.000 -0.035 0.000 1.006 118 Q CA -0.673 55.089 55.803 -0.068 0.000 0.916 118 Q CB 1.838 30.536 28.738 -0.067 0.000 1.235 118 Q HN -0.007 nan 8.270 nan 0.000 0.512 119 V N 1.614 121.513 119.914 -0.027 0.000 2.775 119 V HA -0.100 4.013 4.120 -0.010 0.000 0.299 119 V C 1.462 177.543 176.094 -0.023 0.000 1.062 119 V CA 0.290 62.581 62.300 -0.015 0.000 1.063 119 V CB 1.200 33.018 31.823 -0.008 0.000 0.994 119 V HN 0.861 nan 8.190 nan 0.000 0.483 120 Q N 1.777 121.564 119.800 -0.021 0.000 2.077 120 Q HA -0.204 4.129 4.340 -0.010 0.000 0.206 120 Q C 1.793 177.784 176.000 -0.016 0.000 0.989 120 Q CA 2.691 58.476 55.803 -0.030 0.000 0.853 120 Q CB 0.039 28.767 28.738 -0.018 0.000 0.907 120 Q HN 1.095 nan 8.270 nan 0.000 0.418 121 T N -2.827 111.723 114.554 -0.007 0.000 3.538 121 T HA 0.495 4.838 4.350 -0.010 0.000 0.204 121 T C 0.554 175.253 174.700 -0.002 0.000 0.870 121 T CA 0.669 62.769 62.100 -0.001 0.000 1.727 121 T CB -0.659 68.210 68.868 0.001 0.000 1.685 121 T HN 0.563 nan 8.240 nan 0.000 0.454 131 I N 4.314 124.855 120.570 -0.048 0.000 2.359 131 I HA 0.419 4.582 4.170 -0.010 0.000 0.294 131 I C 0.243 176.340 176.117 -0.033 0.000 0.987 131 I CA -0.684 60.595 61.300 -0.035 0.000 1.225 131 I CB 1.006 38.995 38.000 -0.018 0.000 1.366 131 I HN 0.465 nan 8.210 nan 0.000 0.466 132 L N 5.685 126.900 121.223 -0.012 0.000 2.330 132 L HA 0.574 4.908 4.340 -0.010 0.000 0.271 132 L C -0.191 176.695 176.870 0.026 0.000 1.013 132 L CA -0.964 53.876 54.840 0.001 0.000 0.816 132 L CB 2.555 44.644 42.059 0.050 0.000 1.287 132 L HN 0.244 nan 8.230 nan 0.000 0.435 133 V N 1.889 121.808 119.914 0.008 0.000 2.612 133 V HA 0.160 4.274 4.120 -0.010 0.000 0.301 133 V C -0.312 175.801 176.094 0.031 0.000 1.046 133 V CA -0.715 61.600 62.300 0.024 0.000 0.946 133 V CB 1.962 33.803 31.823 0.031 0.000 1.003 133 V HN 0.881 nan 8.190 nan 0.000 0.459 134 D N 3.212 123.629 120.400 0.029 0.000 2.370 134 D HA -0.076 4.558 4.640 -0.010 0.000 0.235 134 D C 0.853 177.188 176.300 0.058 0.000 1.228 134 D CA 0.186 54.198 54.000 0.019 0.000 0.884 134 D CB 0.943 41.749 40.800 0.010 0.000 1.201 134 D HN 0.521 nan 8.370 nan 0.000 0.456 135 T N 0.590 115.176 114.554 0.053 0.000 2.821 135 T HA -0.143 4.200 4.350 -0.010 0.000 0.267 135 T C 1.142 175.918 174.700 0.128 0.000 1.046 135 T CA 1.384 63.558 62.100 0.124 0.000 1.139 135 T CB -0.227 68.689 68.868 0.081 0.000 0.871 135 T HN 0.415 nan 8.240 nan 0.000 0.454 136 D N 1.067 121.504 120.400 0.062 0.000 2.103 136 D HA -0.087 4.547 4.640 -0.010 0.000 0.190 136 D C 2.375 178.701 176.300 0.044 0.000 0.997 136 D CA 1.399 55.421 54.000 0.037 0.000 0.833 136 D CB -0.649 40.162 40.800 0.018 0.000 0.961 136 D HN 0.285 nan 8.370 nan 0.000 0.447 137 T N -0.238 114.351 114.554 0.058 0.000 2.759 137 T HA -0.217 4.127 4.350 -0.010 0.000 0.269 137 T C 1.723 176.487 174.700 0.106 0.000 1.042 137 T CA 1.118 63.257 62.100 0.064 0.000 1.140 137 T CB -0.480 68.421 68.868 0.056 0.000 0.864 137 T HN 0.208 nan 8.240 nan 0.000 0.455 138 Y N 2.005 122.306 120.300 0.002 0.000 2.145 138 Y HA -0.123 4.422 4.550 -0.009 0.000 0.286 138 Y C 2.230 178.138 175.900 0.014 0.000 1.145 138 Y CA 0.522 58.626 58.100 0.007 0.000 1.148 138 Y CB -0.728 37.737 38.460 0.009 0.000 0.981 138 Y HN 0.018 nan 8.280 nan 0.000 0.507 139 V N -0.668 119.157 119.914 -0.149 0.000 2.626 139 V HA -0.251 3.862 4.120 -0.010 0.000 0.252 139 V C 2.291 178.302 176.094 -0.138 0.000 1.067 139 V CA 2.160 64.319 62.300 -0.236 0.000 1.081 139 V CB -1.096 30.662 31.823 -0.109 0.000 0.686 139 V HN 0.429 nan 8.190 nan 0.000 0.468 140 T N -0.081 114.436 114.554 -0.063 0.000 2.803 140 T HA -0.190 4.154 4.350 -0.010 0.000 0.269 140 T C 2.072 176.751 174.700 -0.034 0.000 1.052 140 T CA 1.565 63.644 62.100 -0.034 0.000 1.136 140 T CB -0.165 68.700 68.868 -0.005 0.000 0.864 140 T HN 0.511 nan 8.240 nan 0.000 0.467 141 R N 0.206 120.680 120.500 -0.043 0.000 2.075 141 R HA 0.099 4.432 4.340 -0.010 0.000 0.226 141 R C 2.338 178.616 176.300 -0.036 0.000 1.114 141 R CA 0.748 56.837 56.100 -0.018 0.000 0.972 141 R CB -0.284 30.027 30.300 0.019 0.000 0.869 141 R HN 0.288 nan 8.270 nan 0.000 0.437 142 I N 1.255 121.745 120.570 -0.132 0.000 2.118 142 I HA -0.309 3.855 4.170 -0.010 0.000 0.241 142 I C 2.468 178.554 176.117 -0.051 0.000 1.070 142 I CA 1.611 62.839 61.300 -0.120 0.000 1.327 142 I CB -1.023 36.832 38.000 -0.240 0.000 1.034 142 I HN 0.175 nan 8.210 nan 0.000 0.405 143 R N 0.705 121.170 120.500 -0.058 0.000 2.083 143 R HA -0.144 4.190 4.340 -0.010 0.000 0.237 143 R C 2.393 178.692 176.300 -0.002 0.000 1.137 143 R CA 1.798 57.881 56.100 -0.028 0.000 0.951 143 R CB -0.258 30.022 30.300 -0.034 0.000 0.851 143 R HN 0.386 nan 8.270 nan 0.000 0.434 144 A N 0.282 123.104 122.820 0.002 0.000 1.972 144 A HA -0.115 4.199 4.320 -0.010 0.000 0.219 144 A C 2.254 179.863 177.584 0.042 0.000 1.169 144 A CA 1.703 53.750 52.037 0.017 0.000 0.635 144 A CB -0.667 18.341 19.000 0.013 0.000 0.810 144 A HN 0.537 nan 8.150 nan 0.000 0.446 145 A N -0.491 122.369 122.820 0.067 0.000 1.854 145 A HA 0.044 4.358 4.320 -0.010 0.000 0.214 145 A C 2.203 179.856 177.584 0.115 0.000 1.192 145 A CA 1.660 53.780 52.037 0.139 0.000 0.611 145 A CB -1.041 18.092 19.000 0.221 0.000 0.832 145 A HN 0.413 nan 8.150 nan 0.000 0.442 146 V N 0.241 120.196 119.914 0.068 0.000 2.332 146 V HA -0.349 3.765 4.120 -0.010 0.000 0.248 146 V C 2.614 178.734 176.094 0.045 0.000 1.055 146 V CA 2.385 64.713 62.300 0.048 0.000 1.038 146 V CB -1.088 30.750 31.823 0.025 0.000 0.651 146 V HN 0.646 nan 8.190 nan 0.000 0.450 147 Q N -0.394 119.427 119.800 0.035 0.000 2.172 147 Q HA -0.030 4.304 4.340 -0.010 0.000 0.200 147 Q C 2.415 178.437 176.000 0.037 0.000 0.964 147 Q CA 1.358 57.179 55.803 0.029 0.000 0.855 147 Q CB -0.353 28.396 28.738 0.018 0.000 0.918 147 Q HN 0.682 nan 8.270 nan 0.000 0.444 148 A N 2.169 125.018 122.820 0.047 0.000 1.877 148 A HA -0.235 4.079 4.320 -0.010 0.000 0.216 148 A C 2.108 179.727 177.584 0.059 0.000 1.186 148 A CA 1.725 53.791 52.037 0.049 0.000 0.620 148 A CB -0.538 18.493 19.000 0.051 0.000 0.822 148 A HN 0.404 nan 8.150 nan 0.000 0.443 149 R N -0.537 120.013 120.500 0.082 0.000 2.090 149 R HA -0.089 4.245 4.340 -0.010 0.000 0.228 149 R C 2.029 178.367 176.300 0.062 0.000 1.110 149 R CA 1.536 57.689 56.100 0.088 0.000 0.973 149 R CB -0.573 29.799 30.300 0.120 0.000 0.869 149 R HN 0.573 nan 8.270 nan 0.000 0.440 150 Q N 0.601 120.432 119.800 0.052 0.000 2.096 150 Q HA -0.130 4.204 4.340 -0.010 0.000 0.204 150 Q C 2.281 178.301 176.000 0.032 0.000 0.982 150 Q CA 1.961 57.787 55.803 0.038 0.000 0.850 150 Q CB -0.076 28.680 28.738 0.031 0.000 0.901 150 Q HN 0.400 nan 8.270 nan 0.000 0.422 151 R N 0.298 120.816 120.500 0.031 0.000 2.091 151 R HA -0.147 4.187 4.340 -0.010 0.000 0.238 151 R C 2.102 178.419 176.300 0.027 0.000 1.136 151 R CA 1.619 57.734 56.100 0.026 0.000 0.959 151 R CB -0.266 30.048 30.300 0.024 0.000 0.856 151 R HN 0.424 nan 8.270 nan 0.000 0.437 152 I N -3.566 117.024 120.570 0.033 0.000 3.875 152 I HA 0.381 4.545 4.170 -0.010 0.000 0.329 152 I C 0.640 176.778 176.117 0.035 0.000 1.295 152 I CA 0.328 61.647 61.300 0.033 0.000 1.129 152 I CB 0.677 38.699 38.000 0.036 0.000 1.008 152 I HN 0.157 nan 8.210 nan 0.000 0.413 153 G N 1.875 110.696 108.800 0.035 0.000 2.221 153 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.265 153 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.265 153 G C 0.189 175.113 174.900 0.040 0.000 1.041 153 G CA 0.493 45.613 45.100 0.034 0.000 0.807 153 G HN 0.680 nan 8.290 nan 0.000 0.502 154 S N -0.756 114.975 115.700 0.051 0.000 2.508 154 S HA 0.547 5.011 4.470 -0.010 0.000 0.284 154 S C 0.728 175.367 174.600 0.066 0.000 1.192 154 S CA -0.269 57.969 58.200 0.064 0.000 1.070 154 S CB 1.147 64.397 63.200 0.083 0.000 1.004 154 S HN 0.125 nan 8.310 nan 0.000 0.493 155 D N 3.313 123.749 120.400 0.061 0.000 2.328 155 D HA 0.156 4.789 4.640 -0.010 0.000 0.221 155 D C 0.659 176.996 176.300 0.062 0.000 1.072 155 D CA 0.003 54.035 54.000 0.053 0.000 0.850 155 D CB -0.185 40.641 40.800 0.043 0.000 0.922 155 D HN 0.624 nan 8.370 nan 0.000 0.516 156 I N 1.215 121.843 120.570 0.097 0.000 2.919 156 I HA -0.168 3.996 4.170 -0.010 0.000 0.303 156 I C -0.117 176.025 176.117 0.042 0.000 1.221 156 I CA 0.204 61.578 61.300 0.125 0.000 1.444 156 I CB 0.739 38.901 38.000 0.270 0.000 1.331 156 I HN -0.325 nan 8.210 nan 0.000 0.572 157 V N 8.598 128.503 119.914 -0.014 0.000 2.408 157 V HA 0.091 4.204 4.120 -0.010 0.000 0.267 157 V C 0.082 176.014 176.094 -0.271 0.000 1.047 157 V CA -0.462 61.785 62.300 -0.088 0.000 0.937 157 V CB 1.095 32.888 31.823 -0.049 0.000 0.999 157 V HN 0.424 nan 8.190 nan 0.000 0.472 158 V N 7.609 127.358 119.914 -0.276 0.000 2.389 158 V HA 0.326 4.440 4.120 -0.010 0.000 0.264 158 V C 0.236 176.202 176.094 -0.212 0.000 1.049 158 V CA -0.116 61.934 62.300 -0.417 0.000 0.932 158 V CB 0.742 32.417 31.823 -0.246 0.000 1.011 158 V HN 0.607 nan 8.190 nan 0.000 0.475 159 I N 4.355 124.805 120.570 -0.200 0.000 2.331 159 I HA 0.553 4.717 4.170 -0.010 0.000 0.292 159 I C 0.604 176.778 176.117 0.095 0.000 0.998 159 I CA -0.358 60.934 61.300 -0.014 0.000 1.267 159 I CB 1.496 39.561 38.000 0.108 0.000 1.386 159 I HN 0.616 nan 8.210 nan 0.000 0.476 160 A N 7.453 130.354 122.820 0.135 0.000 2.260 160 A HA 0.475 4.788 4.320 -0.010 0.000 0.312 160 A C -0.028 177.706 177.584 0.251 0.000 1.321 160 A CA -0.496 51.687 52.037 0.245 0.000 0.928 160 A CB 0.325 19.529 19.000 0.340 0.000 1.158 160 A HN 0.832 nan 8.150 nan 0.000 0.542 161 R N 1.699 122.300 120.500 0.168 0.000 2.474 161 R HA 0.593 4.926 4.340 -0.010 0.000 0.295 161 R C -0.805 175.427 176.300 -0.113 0.000 0.980 161 R CA -0.093 55.932 56.100 -0.124 0.000 0.934 161 R CB 1.280 31.247 30.300 -0.554 0.000 1.101 161 R HN 0.571 nan 8.270 nan 0.000 0.469 162 T N 1.614 116.055 114.554 -0.189 0.000 2.841 162 T HA 0.233 4.576 4.350 -0.010 0.000 0.285 162 T C -0.515 174.051 174.700 -0.223 0.000 0.991 162 T CA -0.704 61.253 62.100 -0.238 0.000 0.966 162 T CB 1.088 69.855 68.868 -0.169 0.000 0.962 162 T HN 0.651 nan 8.240 nan 0.000 0.438 163 D N 2.875 123.133 120.400 -0.236 0.000 2.388 163 D HA 0.064 4.698 4.640 -0.010 0.000 0.221 163 D C 1.555 177.758 176.300 -0.161 0.000 1.133 163 D CA 0.126 54.014 54.000 -0.186 0.000 0.831 163 D CB 0.622 41.316 40.800 -0.176 0.000 0.962 163 D HN 0.640 nan 8.370 nan 0.000 0.502 164 S N -0.110 115.501 115.700 -0.148 0.000 2.562 164 S HA -0.059 4.405 4.470 -0.010 0.000 0.221 164 S C 1.852 176.382 174.600 -0.117 0.000 0.975 164 S CA -0.174 57.941 58.200 -0.142 0.000 0.918 164 S CB 0.113 63.316 63.200 0.004 0.000 0.772 164 S HN 0.108 nan 8.310 nan 0.000 0.531 165 L N 3.084 124.267 121.223 -0.066 0.000 1.944 165 L HA -0.228 4.105 4.340 -0.010 0.000 0.218 165 L C 2.801 179.657 176.870 -0.024 0.000 1.075 165 L CA 2.716 57.550 54.840 -0.010 0.000 0.767 165 L CB -1.248 40.829 42.059 0.030 0.000 0.890 165 L HN 0.590 nan 8.230 nan 0.000 0.434 166 Q N -2.017 117.756 119.800 -0.045 0.000 2.152 166 Q HA -0.206 4.128 4.340 -0.010 0.000 0.206 166 Q C 1.607 177.554 176.000 -0.087 0.000 0.985 166 Q CA 2.426 58.199 55.803 -0.049 0.000 0.863 166 Q CB -1.151 27.555 28.738 -0.052 0.000 0.904 166 Q HN 0.601 nan 8.270 nan 0.000 0.422 167 T N 0.462 114.904 114.554 -0.186 0.000 2.668 167 T HA -0.085 4.259 4.350 -0.010 0.000 0.258 167 T C 1.215 175.762 174.700 -0.256 0.000 1.051 167 T CA 1.415 63.316 62.100 -0.331 0.000 1.155 167 T CB -0.228 68.226 68.868 -0.691 0.000 0.864 167 T HN 0.498 nan 8.240 nan 0.000 0.413 168 H N 0.574 119.635 119.070 -0.014 0.000 2.893 168 H HA 0.477 5.027 4.556 -0.010 0.000 0.270 168 H C 1.409 176.740 175.328 0.006 0.000 1.095 168 H CA 0.283 56.326 56.048 -0.009 0.000 1.186 168 H CB 0.100 29.849 29.762 -0.023 0.000 1.562 168 H HN 0.579 nan 8.280 nan 0.000 0.536 169 G N 0.842 109.695 108.800 0.089 0.000 2.795 169 G HA2 -0.341 3.612 3.960 -0.010 0.000 0.664 169 G HA3 -0.341 3.612 3.960 -0.010 0.000 0.664 169 G C 0.383 175.358 174.900 0.126 0.000 1.381 169 G CA 0.043 45.204 45.100 0.103 0.000 0.853 169 G HN 0.297 nan 8.290 nan 0.000 0.545 170 Y N 0.385 120.706 120.300 0.034 0.000 2.069 170 Y HA -0.178 4.366 4.550 -0.010 0.000 0.278 170 Y C 2.864 178.790 175.900 0.043 0.000 1.175 170 Y CA 2.988 61.111 58.100 0.038 0.000 1.134 170 Y CB -0.083 38.397 38.460 0.033 0.000 0.965 170 Y HN 0.708 nan 8.280 nan 0.000 0.498 171 E N -0.684 119.559 120.200 0.072 0.000 2.204 171 E HA -0.233 4.111 4.350 -0.010 0.000 0.194 171 E C 1.982 178.535 176.600 -0.077 0.000 0.989 171 E CA 1.155 57.537 56.400 -0.030 0.000 0.824 171 E CB -0.068 29.674 29.700 0.070 0.000 0.756 171 E HN 0.448 nan 8.360 nan 0.000 0.477 172 E N 0.615 120.797 120.200 -0.030 0.000 2.107 172 E HA -0.073 4.270 4.350 -0.010 0.000 0.191 172 E C 1.964 178.539 176.600 -0.042 0.000 0.982 172 E CA 1.024 57.414 56.400 -0.017 0.000 0.809 172 E CB -0.122 29.601 29.700 0.038 0.000 0.756 172 E HN -0.063 nan 8.360 nan 0.000 0.459 173 S N -0.567 115.085 115.700 -0.081 0.000 2.348 173 S HA -0.131 4.332 4.470 -0.010 0.000 0.221 173 S C 1.991 176.511 174.600 -0.132 0.000 1.033 173 S CA 1.294 59.431 58.200 -0.104 0.000 1.010 173 S CB -0.389 62.728 63.200 -0.139 0.000 0.891 173 S HN 0.186 nan 8.310 nan 0.000 0.442 174 V N 2.056 121.804 119.914 -0.276 0.000 2.343 174 V HA -0.221 3.893 4.120 -0.010 0.000 0.247 174 V C 2.617 178.659 176.094 -0.086 0.000 1.051 174 V CA 1.663 63.831 62.300 -0.220 0.000 1.036 174 V CB -1.272 30.319 31.823 -0.387 0.000 0.654 174 V HN 0.535 nan 8.190 nan 0.000 0.451 175 A N 0.122 122.897 122.820 -0.075 0.000 1.873 175 A HA -0.301 4.013 4.320 -0.010 0.000 0.218 175 A C 2.369 179.956 177.584 0.005 0.000 1.193 175 A CA 2.343 54.359 52.037 -0.034 0.000 0.629 175 A CB -0.563 18.420 19.000 -0.030 0.000 0.826 175 A HN 0.530 nan 8.150 nan 0.000 0.447 176 R N -0.750 119.771 120.500 0.035 0.000 2.092 176 R HA 0.014 4.347 4.340 -0.010 0.000 0.231 176 R C 2.144 178.576 176.300 0.220 0.000 1.119 176 R CA 1.256 57.437 56.100 0.134 0.000 0.970 176 R CB -0.494 29.851 30.300 0.076 0.000 0.864 176 R HN 0.530 nan 8.270 nan 0.000 0.440 177 L N 0.222 121.542 121.223 0.161 0.000 1.989 177 L HA -0.231 4.103 4.340 -0.010 0.000 0.211 177 L C 2.635 179.529 176.870 0.041 0.000 1.071 177 L CA 1.604 56.584 54.840 0.234 0.000 0.749 177 L CB -0.407 41.834 42.059 0.305 0.000 0.890 177 L HN 0.173 nan 8.230 nan 0.000 0.431 178 R N -0.383 120.079 120.500 -0.063 0.000 2.081 178 R HA -0.151 4.183 4.340 -0.010 0.000 0.235 178 R C 2.417 178.613 176.300 -0.173 0.000 1.131 178 R CA 1.301 57.283 56.100 -0.197 0.000 0.960 178 R CB -0.468 29.757 30.300 -0.126 0.000 0.856 178 R HN 0.388 nan 8.270 nan 0.000 0.436 179 A N 1.018 123.794 122.820 -0.072 0.000 1.908 179 A HA -0.159 4.154 4.320 -0.010 0.000 0.218 179 A C 2.297 179.820 177.584 -0.102 0.000 1.181 179 A CA 1.879 53.877 52.037 -0.064 0.000 0.627 179 A CB -0.575 18.424 19.000 -0.001 0.000 0.818 179 A HN 0.425 nan 8.150 nan 0.000 0.445 180 A N -0.779 121.997 122.820 -0.073 0.000 2.016 180 A HA -0.027 4.287 4.320 -0.010 0.000 0.217 180 A C 2.193 179.717 177.584 -0.099 0.000 1.162 180 A CA 1.308 53.289 52.037 -0.093 0.000 0.662 180 A CB -0.432 18.547 19.000 -0.035 0.000 0.812 180 A HN 0.556 nan 8.150 nan 0.000 0.450 181 R N 0.106 120.396 120.500 -0.349 0.000 2.073 181 R HA -0.177 4.157 4.340 -0.010 0.000 0.234 181 R C 0.949 177.026 176.300 -0.370 0.000 1.134 181 R CA 1.939 57.619 56.100 -0.700 0.000 0.952 181 R CB -0.368 28.996 30.300 -1.560 0.000 0.850 181 R HN 0.363 nan 8.270 nan 0.000 0.433 182 D N -0.057 120.171 120.400 -0.286 0.000 2.309 182 D HA -0.094 4.540 4.640 -0.010 0.000 0.212 182 D C 1.010 177.241 176.300 -0.114 0.000 0.968 182 D CA 1.255 55.149 54.000 -0.176 0.000 0.882 182 D CB 0.129 40.842 40.800 -0.144 0.000 0.918 182 D HN 0.403 nan 8.370 nan 0.000 0.503 183 A N -1.026 121.732 122.820 -0.104 0.000 2.348 183 A HA 0.568 4.881 4.320 -0.010 0.000 0.224 183 A C 1.671 179.230 177.584 -0.042 0.000 1.227 183 A CA 0.654 52.648 52.037 -0.072 0.000 0.885 183 A CB 0.281 19.228 19.000 -0.088 0.000 0.933 183 A HN 0.198 nan 8.150 nan 0.000 0.506 184 G N -1.702 107.082 108.800 -0.028 0.000 2.211 184 G HA2 0.169 4.122 3.960 -0.010 0.000 0.201 184 G HA3 0.169 4.122 3.960 -0.010 0.000 0.201 184 G C 0.545 175.496 174.900 0.086 0.000 0.997 184 G CA 0.009 45.120 45.100 0.018 0.000 0.652 184 G HN 1.510 nan 8.290 nan 0.000 0.500 185 A N 0.472 123.370 122.820 0.131 0.000 2.507 185 A HA 0.477 4.791 4.320 -0.010 0.000 0.235 185 A C 1.130 178.950 177.584 0.394 0.000 1.070 185 A CA 1.149 53.321 52.037 0.225 0.000 0.768 185 A CB 0.238 19.421 19.000 0.306 0.000 1.011 185 A HN 0.258 nan 8.150 nan 0.000 0.502 186 D N -0.204 120.313 120.400 0.194 0.000 2.355 186 D HA 0.172 4.806 4.640 -0.010 0.000 0.206 186 D C -0.135 176.059 176.300 -0.177 0.000 1.010 186 D CA 0.962 55.042 54.000 0.134 0.000 0.875 186 D CB 0.467 41.276 40.800 0.015 0.000 0.966 186 D HN 0.233 nan 8.370 nan 0.000 0.512 187 V N 0.166 119.839 119.914 -0.403 0.000 2.888 187 V HA 0.583 4.697 4.120 -0.010 0.000 0.309 187 V C 0.155 175.641 176.094 -1.013 0.000 1.114 187 V CA -1.139 60.679 62.300 -0.804 0.000 0.940 187 V CB 2.215 33.816 31.823 -0.370 0.000 1.021 187 V HN 0.041 nan 8.190 nan 0.000 0.426 188 G N 1.532 109.516 108.800 -1.359 0.000 2.389 188 G HA2 0.705 4.659 3.960 -0.010 0.000 0.328 188 G HA3 0.705 4.659 3.960 -0.010 0.000 0.328 188 G C -1.332 173.513 174.900 -0.092 0.000 1.133 188 G CA -0.455 44.274 45.100 -0.618 0.000 0.891 188 G HN 0.719 nan 8.290 nan 0.000 0.485 189 F N 3.596 123.495 119.950 -0.085 0.000 2.902 189 F HA 0.400 4.920 4.527 -0.012 0.000 0.368 189 F C -0.805 174.977 175.800 -0.031 0.000 1.202 189 F CA -1.117 56.835 58.000 -0.080 0.000 1.109 189 F CB 1.011 39.931 39.000 -0.134 0.000 1.418 189 F HN 0.229 nan 8.300 nan 0.000 0.527 190 L N 5.729 127.156 121.223 0.339 0.000 2.312 190 L HA 0.239 4.572 4.340 -0.010 0.000 0.287 190 L C -0.093 176.912 176.870 0.225 0.000 1.091 190 L CA -0.269 54.694 54.840 0.206 0.000 0.846 190 L CB 0.630 42.797 42.059 0.180 0.000 1.219 190 L HN 0.638 nan 8.230 nan 0.000 0.439 191 E N 3.820 124.083 120.200 0.105 0.000 2.344 191 E HA 0.300 4.644 4.350 -0.010 0.000 0.270 191 E C 0.784 177.417 176.600 0.055 0.000 1.021 191 E CA 0.679 57.129 56.400 0.084 0.000 0.887 191 E CB 0.746 30.365 29.700 -0.135 0.000 0.997 191 E HN 0.724 nan 8.360 nan 0.000 0.429 192 G N 4.691 113.529 108.800 0.062 0.000 2.225 192 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.264 192 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.264 192 G C 0.189 175.116 174.900 0.046 0.000 1.060 192 G CA 0.092 45.211 45.100 0.031 0.000 0.833 192 G HN 0.608 nan 8.290 nan 0.000 0.498 193 I N 0.896 121.506 120.570 0.067 0.000 2.906 193 I HA 0.017 4.181 4.170 -0.010 0.000 0.301 193 I C 2.088 178.236 176.117 0.052 0.000 1.221 193 I CA 1.460 62.815 61.300 0.091 0.000 1.435 193 I CB 0.659 38.730 38.000 0.118 0.000 1.345 193 I HN 0.421 nan 8.210 nan 0.000 0.558 194 T N 0.527 115.112 114.554 0.052 0.000 3.065 194 T HA 0.140 4.484 4.350 -0.010 0.000 0.252 194 T C 0.512 175.220 174.700 0.015 0.000 1.099 194 T CA 0.354 62.469 62.100 0.026 0.000 1.063 194 T CB -0.002 68.880 68.868 0.022 0.000 0.948 194 T HN 0.687 nan 8.240 nan 0.000 0.506 195 S N -0.619 115.092 115.700 0.018 0.000 2.625 195 S HA 0.520 4.984 4.470 -0.010 0.000 0.271 195 S C 0.337 174.953 174.600 0.027 0.000 1.161 195 S CA -1.218 56.989 58.200 0.011 0.000 0.820 195 S CB 1.734 64.930 63.200 -0.005 0.000 1.137 195 S HN 0.089 nan 8.310 nan 0.000 0.470 196 R N 0.471 120.985 120.500 0.024 0.000 2.148 196 R HA -0.025 4.309 4.340 -0.010 0.000 0.227 196 R C 2.063 178.382 176.300 0.031 0.000 1.103 196 R CA 1.515 57.639 56.100 0.040 0.000 0.983 196 R CB -0.259 30.059 30.300 0.029 0.000 0.874 196 R HN 0.862 nan 8.270 nan 0.000 0.451 197 E N 0.995 121.197 120.200 0.003 0.000 2.072 197 E HA -0.185 4.159 4.350 -0.010 0.000 0.190 197 E C 1.984 178.559 176.600 -0.043 0.000 0.982 197 E CA 0.856 57.243 56.400 -0.023 0.000 0.803 197 E CB 0.036 29.713 29.700 -0.039 0.000 0.755 197 E HN 0.202 nan 8.360 nan 0.000 0.453 198 M N 0.072 119.645 119.600 -0.045 0.000 2.296 198 M HA -0.092 4.382 4.480 -0.010 0.000 0.265 198 M C 2.017 178.356 176.300 0.065 0.000 1.064 198 M CA 1.463 56.724 55.300 -0.066 0.000 1.109 198 M CB 0.038 32.613 32.600 -0.042 0.000 1.396 198 M HN 0.208 nan 8.290 nan 0.000 0.430 199 A N 0.667 123.555 122.820 0.113 0.000 1.929 199 A HA -0.100 4.214 4.320 -0.010 0.000 0.216 199 A C 2.059 179.690 177.584 0.079 0.000 1.176 199 A CA 1.143 53.309 52.037 0.217 0.000 0.628 199 A CB -0.453 18.743 19.000 0.327 0.000 0.816 199 A HN 0.548 nan 8.150 nan 0.000 0.444 200 R N -1.018 119.502 120.500 0.032 0.000 2.066 200 R HA -0.157 4.177 4.340 -0.010 0.000 0.232 200 R C 2.450 178.735 176.300 -0.024 0.000 1.131 200 R CA 1.559 57.645 56.100 -0.025 0.000 0.955 200 R CB -0.342 29.949 30.300 -0.016 0.000 0.851 200 R HN 0.552 nan 8.270 nan 0.000 0.432 201 Q N 0.894 120.688 119.800 -0.009 0.000 2.112 201 Q HA -0.146 4.188 4.340 -0.010 0.000 0.206 201 Q C 1.997 178.071 176.000 0.123 0.000 0.987 201 Q CA 1.637 57.451 55.803 0.017 0.000 0.858 201 Q CB -0.390 28.291 28.738 -0.094 0.000 0.905 201 Q HN 0.201 nan 8.270 nan 0.000 0.420 202 V N -0.413 119.608 119.914 0.178 0.000 2.548 202 V HA -0.143 3.970 4.120 -0.010 0.000 0.249 202 V C 1.930 178.065 176.094 0.069 0.000 1.055 202 V CA 1.242 63.678 62.300 0.226 0.000 1.065 202 V CB -0.229 31.770 31.823 0.293 0.000 0.681 202 V HN 0.443 nan 8.190 nan 0.000 0.462 203 I N 0.098 120.625 120.570 -0.073 0.000 2.163 203 I HA -0.311 3.853 4.170 -0.010 0.000 0.243 203 I C 2.585 178.676 176.117 -0.043 0.000 1.085 203 I CA 2.334 63.540 61.300 -0.157 0.000 1.347 203 I CB -0.358 37.446 38.000 -0.328 0.000 1.044 203 I HN 0.433 nan 8.210 nan 0.000 0.408 204 Q N 0.616 120.408 119.800 -0.014 0.000 2.119 204 Q HA -0.231 4.103 4.340 -0.010 0.000 0.201 204 Q C 1.588 177.613 176.000 0.043 0.000 0.972 204 Q CA 1.676 57.486 55.803 0.012 0.000 0.847 204 Q CB 0.034 28.777 28.738 0.009 0.000 0.903 204 Q HN 0.420 nan 8.270 nan 0.000 0.433 205 D N 0.539 120.986 120.400 0.079 0.000 2.178 205 D HA -0.068 4.566 4.640 -0.010 0.000 0.202 205 D C 0.696 177.040 176.300 0.073 0.000 0.974 205 D CA 0.970 55.025 54.000 0.091 0.000 0.841 205 D CB 0.177 41.068 40.800 0.151 0.000 0.953 205 D HN 0.286 nan 8.370 nan 0.000 0.478 206 L N 0.557 121.840 121.223 0.099 0.000 3.108 206 L HA 0.385 4.719 4.340 -0.010 0.000 0.251 206 L C 0.163 177.121 176.870 0.146 0.000 1.315 206 L CA -0.646 54.280 54.840 0.143 0.000 1.048 206 L CB 0.526 42.759 42.059 0.290 0.000 1.432 206 L HN -0.179 nan 8.230 nan 0.000 0.543 207 A N -0.042 122.826 122.820 0.080 0.000 2.565 207 A HA 0.384 4.698 4.320 -0.010 0.000 0.237 207 A C 1.498 179.134 177.584 0.088 0.000 1.053 207 A CA 1.000 53.074 52.037 0.061 0.000 0.755 207 A CB -0.091 18.927 19.000 0.032 0.000 0.980 207 A HN 0.814 nan 8.150 nan 0.000 0.506 208 G N 0.421 109.275 108.800 0.090 0.000 2.225 208 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.254 208 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.254 208 G C -0.038 174.981 174.900 0.197 0.000 0.988 208 G CA 0.526 45.689 45.100 0.106 0.000 0.625 208 G HN 1.395 nan 8.290 nan 0.000 0.527 209 W N 2.907 124.204 121.300 -0.005 0.000 2.433 209 W HA 0.682 5.341 4.660 -0.001 0.000 0.315 209 W C -2.300 174.224 176.519 0.008 0.000 1.087 209 W CA -2.966 54.381 57.345 0.003 0.000 1.205 209 W CB 1.144 30.608 29.460 0.006 0.000 1.288 209 W HN -0.002 nan 8.180 nan 0.000 0.504 210 P HA 0.178 nan 4.420 nan 0.000 0.268 210 P C -0.893 176.199 177.300 -0.348 0.000 1.204 210 P CA 0.364 63.340 63.100 -0.207 0.000 0.768 210 P CB 0.558 32.141 31.700 -0.195 0.000 0.842 211 L N 2.396 123.536 121.223 -0.138 0.000 2.323 211 L HA 0.647 4.981 4.340 -0.010 0.000 0.265 211 L C -0.250 176.684 176.870 0.106 0.000 1.012 211 L CA -1.122 53.685 54.840 -0.055 0.000 0.820 211 L CB 1.774 43.859 42.059 0.044 0.000 1.334 211 L HN 0.227 nan 8.230 nan 0.000 0.427 212 L N 2.309 123.531 121.223 -0.002 0.000 2.356 212 L HA 0.547 4.880 4.340 -0.010 0.000 0.277 212 L C -1.223 175.400 176.870 -0.412 0.000 0.996 212 L CA -0.737 53.953 54.840 -0.250 0.000 0.822 212 L CB 1.854 43.628 42.059 -0.474 0.000 1.256 212 L HN 0.489 nan 8.230 nan 0.000 0.413 213 L N 4.971 125.784 121.223 -0.683 0.000 2.265 213 L HA 0.421 4.755 4.340 -0.010 0.000 0.288 213 L C -0.361 176.071 176.870 -0.729 0.000 1.058 213 L CA 0.141 54.454 54.840 -0.877 0.000 0.809 213 L CB 0.948 42.190 42.059 -1.361 0.000 1.179 213 L HN 0.674 nan 8.230 nan 0.000 0.429 214 N N 4.968 123.308 118.700 -0.599 0.000 2.439 214 N HA 0.196 4.930 4.740 -0.010 0.000 0.243 214 N C -0.674 174.645 175.510 -0.318 0.000 1.088 214 N CA -0.150 52.613 53.050 -0.478 0.000 0.940 214 N CB 0.512 38.838 38.487 -0.268 0.000 1.180 214 N HN 0.627 nan 8.380 nan 0.000 0.505 215 M N 5.230 124.606 119.600 -0.373 0.000 3.028 215 M HA 0.305 4.779 4.480 -0.010 0.000 0.296 215 M C -1.532 174.730 176.300 -0.063 0.000 1.314 215 M CA -0.674 54.487 55.300 -0.232 0.000 1.383 215 M CB 0.169 32.590 32.600 -0.297 0.000 1.128 215 M HN 0.099 nan 8.290 nan 0.000 0.544 216 V N 3.896 123.776 119.914 -0.057 0.000 2.368 216 V HA 0.259 4.373 4.120 -0.010 0.000 0.266 216 V C 0.402 176.432 176.094 -0.106 0.000 1.045 216 V CA -0.699 61.580 62.300 -0.036 0.000 0.899 216 V CB 0.377 32.166 31.823 -0.055 0.000 1.006 216 V HN 0.635 nan 8.190 nan 0.000 0.470 217 E N 3.911 124.024 120.200 -0.145 0.000 2.408 217 E HA 0.187 4.531 4.350 -0.010 0.000 0.259 217 E C 0.291 176.687 176.600 -0.339 0.000 1.110 217 E CA -0.118 56.070 56.400 -0.354 0.000 0.929 217 E CB 0.107 29.444 29.700 -0.605 0.000 0.971 217 E HN 0.798 nan 8.360 nan 0.000 0.438 218 H N -1.223 117.820 119.070 -0.045 0.000 2.941 218 H HA -0.137 4.413 4.556 -0.010 0.000 0.279 218 H C 0.228 175.518 175.328 -0.063 0.000 1.247 218 H CA 0.721 56.737 56.048 -0.053 0.000 1.129 218 H CB -1.790 27.936 29.762 -0.060 0.000 1.313 218 H HN 0.682 nan 8.280 nan 0.000 0.384 219 G N -0.845 107.949 108.800 -0.010 0.000 3.302 219 G HA2 0.598 4.552 3.960 -0.010 0.000 0.170 219 G HA3 0.598 4.552 3.960 -0.010 0.000 0.170 219 G C 0.996 175.887 174.900 -0.015 0.000 1.119 219 G CA 0.018 45.106 45.100 -0.021 0.000 0.826 219 G HN 0.274 nan 8.290 nan 0.000 0.646 220 A N -0.821 121.989 122.820 -0.017 0.000 2.015 220 A HA 0.261 4.575 4.320 -0.010 0.000 0.219 220 A C 1.288 178.867 177.584 -0.009 0.000 1.163 220 A CA 1.601 53.633 52.037 -0.008 0.000 0.646 220 A CB -0.651 18.347 19.000 -0.003 0.000 0.806 220 A HN 0.458 nan 8.150 nan 0.000 0.448 221 T N 2.734 117.274 114.554 -0.023 0.000 2.806 221 T HA 0.458 4.802 4.350 -0.010 0.000 0.290 221 T C -2.373 172.306 174.700 -0.036 0.000 0.966 221 T CA -1.154 60.929 62.100 -0.029 0.000 1.060 221 T CB 1.394 70.231 68.868 -0.051 0.000 0.927 221 T HN 0.243 nan 8.240 nan 0.000 0.485 222 P HA 0.125 nan 4.420 nan 0.000 0.271 222 P C -0.525 176.753 177.300 -0.036 0.000 1.238 222 P CA -0.468 62.619 63.100 -0.021 0.000 0.794 222 P CB 0.487 32.184 31.700 -0.005 0.000 0.959 223 S N 0.628 116.307 115.700 -0.034 0.000 2.416 223 S HA 0.360 4.824 4.470 -0.010 0.000 0.287 223 S C 0.303 174.898 174.600 -0.008 0.000 1.139 223 S CA -0.242 57.935 58.200 -0.038 0.000 1.058 223 S CB -0.771 62.400 63.200 -0.049 0.000 0.967 223 S HN 0.231 nan 8.310 nan 0.000 0.495 224 I N 3.417 123.986 120.570 -0.002 0.000 2.410 224 I HA 0.233 4.396 4.170 -0.010 0.000 0.286 224 I C 0.621 176.771 176.117 0.054 0.000 1.009 224 I CA -0.339 60.967 61.300 0.009 0.000 1.111 224 I CB 1.760 39.745 38.000 -0.025 0.000 1.262 224 I HN 0.590 nan 8.210 nan 0.000 0.443 225 S N 4.789 120.531 115.700 0.070 0.000 2.608 225 S HA 0.367 4.831 4.470 -0.010 0.000 0.261 225 S C 1.351 176.035 174.600 0.141 0.000 1.314 225 S CA 0.033 58.308 58.200 0.125 0.000 0.992 225 S CB 1.483 64.731 63.200 0.080 0.000 0.935 225 S HN 0.697 nan 8.310 nan 0.000 0.564 226 A N 1.274 124.241 122.820 0.244 0.000 1.969 226 A HA 0.228 4.541 4.320 -0.010 0.000 0.218 226 A C 2.361 179.949 177.584 0.007 0.000 1.169 226 A CA 1.552 53.767 52.037 0.296 0.000 0.635 226 A CB -1.600 17.704 19.000 0.506 0.000 0.810 226 A HN 1.309 nan 8.150 nan 0.000 0.445 227 A N -0.356 122.464 122.820 -0.001 0.000 1.898 227 A HA -0.143 4.171 4.320 -0.010 0.000 0.216 227 A C 2.033 179.536 177.584 -0.135 0.000 1.181 227 A CA 1.673 53.651 52.037 -0.097 0.000 0.620 227 A CB -0.468 18.513 19.000 -0.032 0.000 0.819 227 A HN 0.644 nan 8.150 nan 0.000 0.442 228 E N -0.096 120.067 120.200 -0.062 0.000 2.028 228 E HA -0.112 4.231 4.350 -0.010 0.000 0.191 228 E C 2.223 178.806 176.600 -0.028 0.000 0.988 228 E CA 0.976 57.353 56.400 -0.038 0.000 0.799 228 E CB -0.280 29.421 29.700 0.002 0.000 0.755 228 E HN 0.496 nan 8.360 nan 0.000 0.447 229 A N 1.933 124.747 122.820 -0.009 0.000 1.903 229 A HA -0.306 4.007 4.320 -0.010 0.000 0.219 229 A C 2.149 179.705 177.584 -0.048 0.000 1.191 229 A CA 2.162 54.259 52.037 0.099 0.000 0.638 229 A CB -0.710 18.339 19.000 0.082 0.000 0.823 229 A HN 0.250 nan 8.150 nan 0.000 0.451 230 K N -0.360 119.668 120.400 -0.620 0.000 2.057 230 K HA -0.203 4.111 4.320 -0.010 0.000 0.207 230 K C 1.892 178.314 176.600 -0.297 0.000 1.049 230 K CA 1.834 57.594 56.287 -0.878 0.000 0.931 230 K CB -0.202 31.605 32.500 -1.155 0.000 0.714 230 K HN 0.668 nan 8.250 nan 0.000 0.440 231 E N 0.080 120.160 120.200 -0.199 0.000 2.152 231 E HA -0.120 4.224 4.350 -0.010 0.000 0.192 231 E C 2.014 178.580 176.600 -0.057 0.000 0.983 231 E CA 1.075 57.416 56.400 -0.099 0.000 0.818 231 E CB -0.017 29.636 29.700 -0.079 0.000 0.758 231 E HN 0.351 nan 8.360 nan 0.000 0.467 232 M N -0.919 118.668 119.600 -0.021 0.000 2.296 232 M HA -0.030 4.444 4.480 -0.010 0.000 0.265 232 M C 1.335 177.569 176.300 -0.109 0.000 1.064 232 M CA 1.425 56.712 55.300 -0.022 0.000 1.109 232 M CB 0.307 32.953 32.600 0.077 0.000 1.396 232 M HN 0.342 nan 8.290 nan 0.000 0.430 233 G N -0.523 108.222 108.800 -0.091 0.000 2.164 233 G HA2 -0.162 3.792 3.960 -0.010 0.000 0.154 233 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.154 233 G C -0.107 174.720 174.900 -0.122 0.000 1.014 233 G CA -0.821 44.210 45.100 -0.115 0.000 0.683 233 G HN 0.279 nan 8.290 nan 0.000 0.500 234 F N 0.430 120.419 119.950 0.065 0.000 2.444 234 F HA 0.581 5.102 4.527 -0.009 0.000 0.331 234 F C 1.867 177.841 175.800 0.290 0.000 1.167 234 F CA -0.315 57.768 58.000 0.139 0.000 1.262 234 F CB 0.700 39.799 39.000 0.166 0.000 1.196 234 F HN -0.152 nan 8.300 nan 0.000 0.583 235 R N 1.138 121.854 120.500 0.360 0.000 2.307 235 R HA 0.380 4.714 4.340 -0.010 0.000 0.200 235 R C -0.424 175.785 176.300 -0.152 0.000 0.893 235 R CA 0.386 56.596 56.100 0.184 0.000 1.042 235 R CB 0.266 30.594 30.300 0.046 0.000 1.059 235 R HN 0.500 nan 8.270 nan 0.000 0.530 236 I N 0.699 121.150 120.570 -0.198 0.000 2.656 236 I HA 0.406 4.569 4.170 -0.010 0.000 0.292 236 I C -0.980 174.864 176.117 -0.455 0.000 1.144 236 I CA -0.780 60.231 61.300 -0.481 0.000 1.038 236 I CB 3.104 40.903 38.000 -0.336 0.000 1.244 236 I HN -0.189 nan 8.210 nan 0.000 0.420 237 I N 6.830 127.046 120.570 -0.591 0.000 2.509 237 I HA 0.604 4.768 4.170 -0.010 0.000 0.293 237 I C -1.008 174.694 176.117 -0.691 0.000 1.020 237 I CA -0.756 60.200 61.300 -0.573 0.000 1.088 237 I CB 1.789 39.580 38.000 -0.347 0.000 1.267 237 I HN 0.567 nan 8.210 nan 0.000 0.430 238 I N 3.140 123.203 120.570 -0.846 0.000 2.785 238 I HA 0.560 4.724 4.170 -0.010 0.000 0.302 238 I C -1.816 173.814 176.117 -0.811 0.000 1.069 238 I CA -0.579 60.286 61.300 -0.724 0.000 1.045 238 I CB 2.283 39.784 38.000 -0.832 0.000 1.236 238 I HN 0.448 nan 8.210 nan 0.000 0.429 239 F N 3.735 123.599 119.950 -0.145 0.000 2.809 239 F HA 0.439 4.960 4.527 -0.009 0.000 0.369 239 F C -2.139 173.708 175.800 0.077 0.000 1.225 239 F CA -1.558 56.414 58.000 -0.047 0.000 1.201 239 F CB 1.107 40.079 39.000 -0.046 0.000 1.527 239 F HN 0.302 nan 8.300 nan 0.000 0.565 240 P HA -0.138 nan 4.420 nan 0.000 0.221 240 P C 1.016 178.502 177.300 0.309 0.000 1.145 240 P CA 1.404 64.749 63.100 0.408 0.000 0.795 240 P CB 0.029 32.008 31.700 0.466 0.000 0.775 241 F N -1.298 118.746 119.950 0.157 0.000 2.660 241 F HA 0.353 4.873 4.527 -0.011 0.000 0.302 241 F C 2.035 177.893 175.800 0.097 0.000 1.103 241 F CA -0.284 57.784 58.000 0.113 0.000 1.340 241 F CB -0.803 38.251 39.000 0.089 0.000 1.048 241 F HN -0.126 nan 8.300 nan 0.000 0.551 242 A N 0.006 122.949 122.820 0.205 0.000 1.978 242 A HA -0.049 4.265 4.320 -0.010 0.000 0.220 242 A C 2.308 179.935 177.584 0.072 0.000 1.170 242 A CA 2.076 54.165 52.037 0.087 0.000 0.636 242 A CB -0.599 18.385 19.000 -0.026 0.000 0.810 242 A HN 0.318 nan 8.150 nan 0.000 0.448 243 A N -1.366 121.508 122.820 0.090 0.000 2.013 243 A HA 0.411 4.725 4.320 -0.010 0.000 0.204 243 A C 1.986 179.652 177.584 0.136 0.000 1.262 243 A CA 0.506 52.616 52.037 0.122 0.000 0.800 243 A CB -0.276 18.818 19.000 0.157 0.000 0.909 243 A HN 0.339 nan 8.150 nan 0.000 0.472 244 L N -0.076 121.150 121.223 0.005 0.000 2.027 244 L HA -0.072 4.262 4.340 -0.010 0.000 0.206 244 L C 2.817 179.668 176.870 -0.032 0.000 1.074 244 L CA 1.330 56.044 54.840 -0.210 0.000 0.745 244 L CB -0.697 40.950 42.059 -0.687 0.000 0.898 244 L HN 0.471 nan 8.230 nan 0.000 0.433 245 G N 0.150 109.028 108.800 0.129 0.000 2.511 245 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.216 245 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.216 245 G C -0.613 174.356 174.900 0.116 0.000 1.218 245 G CA 0.886 46.113 45.100 0.212 0.000 0.788 245 G HN 0.277 nan 8.290 nan 0.000 0.560 246 P HA -0.175 nan 4.420 nan 0.000 0.217 246 P C 2.234 179.571 177.300 0.063 0.000 1.158 246 P CA 2.379 65.522 63.100 0.072 0.000 0.887 246 P CB -0.203 31.539 31.700 0.069 0.000 0.792 247 A N -1.081 121.781 122.820 0.070 0.000 1.902 247 A HA -0.154 4.159 4.320 -0.010 0.000 0.217 247 A C 2.296 179.907 177.584 0.045 0.000 1.181 247 A CA 1.883 53.962 52.037 0.070 0.000 0.623 247 A CB -1.594 17.480 19.000 0.124 0.000 0.818 247 A HN 0.050 nan 8.150 nan 0.000 0.443 248 V N -0.200 119.731 119.914 0.029 0.000 2.307 248 V HA -0.186 3.928 4.120 -0.010 0.000 0.245 248 V C 3.038 179.150 176.094 0.030 0.000 1.045 248 V CA 1.759 64.071 62.300 0.021 0.000 1.024 248 V CB -1.360 30.473 31.823 0.017 0.000 0.651 248 V HN 0.593 nan 8.190 nan 0.000 0.449 249 A N 0.326 123.170 122.820 0.039 0.000 1.883 249 A HA -0.159 4.155 4.320 -0.010 0.000 0.217 249 A C 2.408 180.008 177.584 0.027 0.000 1.186 249 A CA 2.346 54.403 52.037 0.033 0.000 0.624 249 A CB -0.857 18.165 19.000 0.036 0.000 0.822 249 A HN 0.581 nan 8.150 nan 0.000 0.444 250 A N -0.815 122.023 122.820 0.029 0.000 1.969 250 A HA -0.032 4.282 4.320 -0.010 0.000 0.218 250 A C 2.229 179.825 177.584 0.020 0.000 1.169 250 A CA 1.611 53.663 52.037 0.024 0.000 0.635 250 A CB -0.502 18.514 19.000 0.025 0.000 0.810 250 A HN 0.536 nan 8.150 nan 0.000 0.445 251 M N -1.000 118.614 119.600 0.023 0.000 2.229 251 M HA -0.107 4.366 4.480 -0.010 0.000 0.264 251 M C 2.312 178.622 176.300 0.016 0.000 1.063 251 M CA 1.162 56.474 55.300 0.020 0.000 1.114 251 M CB -0.354 32.260 32.600 0.023 0.000 1.387 251 M HN 0.376 nan 8.290 nan 0.000 0.420 252 R N 0.920 121.430 120.500 0.016 0.000 2.062 252 R HA -0.147 4.187 4.340 -0.010 0.000 0.229 252 R C 2.080 178.386 176.300 0.011 0.000 1.128 252 R CA 1.825 57.933 56.100 0.014 0.000 0.960 252 R CB -0.493 29.816 30.300 0.014 0.000 0.855 252 R HN 0.563 nan 8.270 nan 0.000 0.432 253 E N 1.060 121.267 120.200 0.012 0.000 2.204 253 E HA -0.071 4.272 4.350 -0.010 0.000 0.194 253 E C 1.886 178.490 176.600 0.008 0.000 0.989 253 E CA 1.046 57.452 56.400 0.009 0.000 0.824 253 E CB -0.176 29.529 29.700 0.009 0.000 0.756 253 E HN 0.273 nan 8.360 nan 0.000 0.477 254 A N 1.455 124.280 122.820 0.009 0.000 1.902 254 A HA -0.117 4.197 4.320 -0.010 0.000 0.217 254 A C 2.260 179.848 177.584 0.006 0.000 1.181 254 A CA 1.509 53.550 52.037 0.007 0.000 0.623 254 A CB -0.367 18.638 19.000 0.007 0.000 0.818 254 A HN 0.175 nan 8.150 nan 0.000 0.443 255 M N -0.549 119.055 119.600 0.008 0.000 2.132 255 M HA -0.113 4.361 4.480 -0.010 0.000 0.263 255 M C 1.916 178.220 176.300 0.006 0.000 1.065 255 M CA 1.555 56.859 55.300 0.007 0.000 1.122 255 M CB -1.430 31.175 32.600 0.009 0.000 1.365 255 M HN 0.527 nan 8.290 nan 0.000 0.411 256 E N -0.074 120.129 120.200 0.006 0.000 2.153 256 E HA -0.199 4.145 4.350 -0.010 0.000 0.194 256 E C 2.074 178.676 176.600 0.004 0.000 0.988 256 E CA 1.098 57.501 56.400 0.005 0.000 0.811 256 E CB -0.056 29.647 29.700 0.005 0.000 0.746 256 E HN 0.396 nan 8.360 nan 0.000 0.466 257 K N 0.679 121.081 120.400 0.004 0.000 2.057 257 K HA -0.166 4.148 4.320 -0.010 0.000 0.206 257 K C 2.170 178.771 176.600 0.002 0.000 1.050 257 K CA 0.747 57.035 56.287 0.002 0.000 0.935 257 K CB -0.078 32.423 32.500 0.002 0.000 0.715 257 K HN 0.055 nan 8.250 nan 0.000 0.439 258 L N 2.055 123.280 121.223 0.002 0.000 2.043 258 L HA -0.188 4.146 4.340 -0.010 0.000 0.212 258 L C 2.142 179.014 176.870 0.003 0.000 1.075 258 L CA 1.931 56.772 54.840 0.002 0.000 0.752 258 L CB -0.581 41.480 42.059 0.003 0.000 0.891 258 L HN 0.093 nan 8.230 nan 0.000 0.432 259 K N -1.002 119.400 120.400 0.003 0.000 2.148 259 K HA -0.094 4.220 4.320 -0.010 0.000 0.204 259 K C 2.217 178.818 176.600 0.003 0.000 1.050 259 K CA 1.131 57.420 56.287 0.003 0.000 0.942 259 K CB -0.020 32.483 32.500 0.004 0.000 0.724 259 K HN 0.286 nan 8.250 nan 0.000 0.446 260 R N 0.065 120.567 120.500 0.002 0.000 2.055 260 R HA -0.058 4.276 4.340 -0.010 0.000 0.228 260 R C 1.402 177.703 176.300 0.001 0.000 1.143 260 R CA 1.671 57.772 56.100 0.002 0.000 0.945 260 R CB -0.212 30.089 30.300 0.002 0.000 0.841 260 R HN 0.223 nan 8.270 nan 0.000 0.429 261 D N -1.453 118.948 120.400 0.001 0.000 2.305 261 D HA 0.070 4.704 4.640 -0.010 0.000 0.206 261 D C 1.081 177.381 176.300 0.000 0.000 0.974 261 D CA 1.028 55.029 54.000 0.000 0.000 0.871 261 D CB 0.395 41.195 40.800 -0.000 0.000 0.947 261 D HN 0.484 nan 8.370 nan 0.000 0.516 262 G N 1.024 109.825 108.800 0.001 0.000 2.143 262 G HA2 -0.279 3.674 3.960 -0.010 0.000 0.249 262 G HA3 -0.279 3.674 3.960 -0.010 0.000 0.249 262 G C 0.280 175.180 174.900 0.001 0.000 0.981 262 G CA 0.417 45.517 45.100 0.001 0.000 0.665 262 G HN 0.423 nan 8.290 nan 0.000 0.528 263 I N -1.160 119.409 120.570 -0.000 0.000 2.785 263 I HA 0.416 4.580 4.170 -0.010 0.000 0.293 263 I C -2.119 173.997 176.117 -0.002 0.000 1.446 263 I CA -2.125 59.174 61.300 -0.001 0.000 1.028 263 I CB 1.786 39.785 38.000 -0.002 0.000 1.349 263 I HN -0.086 nan 8.210 nan 0.000 0.438 264 P HA 0.085 nan 4.420 nan 0.000 0.221 264 P C 0.707 178.004 177.300 -0.005 0.000 1.150 264 P CA 1.374 64.472 63.100 -0.004 0.000 0.800 264 P CB 0.148 31.845 31.700 -0.005 0.000 0.787 265 G N -0.288 108.508 108.800 -0.007 0.000 2.323 265 G HA2 -0.258 3.695 3.960 -0.010 0.000 0.292 265 G HA3 -0.258 3.695 3.960 -0.010 0.000 0.292 265 G C -0.057 174.838 174.900 -0.009 0.000 1.040 265 G CA -0.171 44.925 45.100 -0.007 0.000 0.942 265 G HN 0.261 nan 8.290 nan 0.000 0.506 266 L N -0.536 120.679 121.223 -0.012 0.000 2.464 266 L HA 0.352 4.686 4.340 -0.010 0.000 0.264 266 L C 1.051 177.910 176.870 -0.018 0.000 1.199 266 L CA -0.430 54.401 54.840 -0.016 0.000 0.818 266 L CB 0.365 42.410 42.059 -0.022 0.000 1.102 266 L HN 0.386 nan 8.230 nan 0.000 0.473 267 D N 0.072 120.461 120.400 -0.018 0.000 2.382 267 D HA 0.007 4.640 4.640 -0.010 0.000 0.240 267 D C 0.839 177.125 176.300 -0.023 0.000 1.146 267 D CA -0.346 53.643 54.000 -0.018 0.000 0.897 267 D CB 0.968 41.758 40.800 -0.016 0.000 1.197 267 D HN 0.505 nan 8.370 nan 0.000 0.432 268 K N 1.382 121.769 120.400 -0.021 0.000 2.585 268 K HA -0.078 4.235 4.320 -0.010 0.000 0.194 268 K C 0.820 177.402 176.600 -0.030 0.000 1.037 268 K CA 1.078 57.351 56.287 -0.024 0.000 0.964 268 K CB 0.090 32.578 32.500 -0.018 0.000 0.787 268 K HN 0.318 nan 8.250 nan 0.000 0.488 269 E N 0.786 120.967 120.200 -0.031 0.000 2.340 269 E HA 0.079 4.422 4.350 -0.010 0.000 0.194 269 E C 0.696 177.265 176.600 -0.051 0.000 0.996 269 E CA 0.438 56.816 56.400 -0.037 0.000 0.869 269 E CB 0.068 29.750 29.700 -0.030 0.000 0.835 269 E HN 0.458 nan 8.360 nan 0.000 0.493 270 M N 2.716 122.285 119.600 -0.052 0.000 3.700 270 M HA 0.052 4.526 4.480 -0.010 0.000 0.190 270 M C 0.578 176.822 176.300 -0.093 0.000 1.422 270 M CA 0.205 55.463 55.300 -0.071 0.000 1.646 270 M CB -1.348 31.217 32.600 -0.059 0.000 1.154 270 M HN -0.147 nan 8.290 nan 0.000 0.506 271 T N -1.327 113.166 114.554 -0.102 0.000 2.795 271 T HA 0.144 4.488 4.350 -0.010 0.000 0.314 271 T C -1.678 172.886 174.700 -0.228 0.000 1.069 271 T CA -1.028 60.994 62.100 -0.129 0.000 1.071 271 T CB 0.675 69.481 68.868 -0.104 0.000 0.988 271 T HN 0.185 nan 8.240 nan 0.000 0.543 272 P HA -0.016 nan 4.420 nan 0.000 0.217 272 P C 1.625 178.341 177.300 -0.972 0.000 1.151 272 P CA 0.908 63.645 63.100 -0.606 0.000 0.828 272 P CB -0.019 31.409 31.700 -0.453 0.000 0.788 273 Q N -0.889 118.619 119.800 -0.487 0.000 2.133 273 Q HA -0.193 4.141 4.340 -0.010 0.000 0.208 273 Q C 2.280 178.164 176.000 -0.193 0.000 0.991 273 Q CA 1.686 57.348 55.803 -0.235 0.000 0.867 273 Q CB -0.886 27.811 28.738 -0.068 0.000 0.911 273 Q HN 0.203 nan 8.270 nan 0.000 0.417 274 M N -0.303 119.180 119.600 -0.195 0.000 2.159 274 M HA -0.147 4.327 4.480 -0.010 0.000 0.263 274 M C 1.480 177.695 176.300 -0.142 0.000 1.063 274 M CA 1.509 56.729 55.300 -0.133 0.000 1.110 274 M CB -0.000 32.535 32.600 -0.107 0.000 1.374 274 M HN 0.282 nan 8.290 nan 0.000 0.411 275 L N -1.031 120.038 121.223 -0.257 0.000 2.240 275 L HA -0.079 4.255 4.340 -0.010 0.000 0.211 275 L C 2.033 178.882 176.870 -0.034 0.000 1.106 275 L CA 0.838 55.570 54.840 -0.179 0.000 0.793 275 L CB -0.542 41.390 42.059 -0.212 0.000 0.927 275 L HN 0.216 nan 8.230 nan 0.000 0.446 276 F N -0.380 119.544 119.950 -0.043 0.000 2.234 276 F HA -0.113 4.407 4.527 -0.011 0.000 0.299 276 F C 2.610 178.372 175.800 -0.065 0.000 1.087 276 F CA 0.261 58.226 58.000 -0.058 0.000 1.340 276 F CB -0.247 38.711 39.000 -0.071 0.000 1.031 276 F HN -0.065 nan 8.300 nan 0.000 0.500 277 R N 0.290 120.844 120.500 0.089 0.000 2.075 277 R HA -0.112 4.222 4.340 -0.010 0.000 0.232 277 R C 2.200 178.510 176.300 0.016 0.000 1.126 277 R CA 1.139 57.256 56.100 0.029 0.000 0.963 277 R CB -0.742 29.557 30.300 -0.002 0.000 0.858 277 R HN 0.140 nan 8.270 nan 0.000 0.435 278 V N 0.531 120.451 119.914 0.009 0.000 2.332 278 V HA -0.291 3.823 4.120 -0.010 0.000 0.248 278 V C 1.716 177.817 176.094 0.011 0.000 1.055 278 V CA 1.455 63.757 62.300 0.002 0.000 1.038 278 V CB -0.280 31.539 31.823 -0.008 0.000 0.651 278 V HN 0.483 nan 8.190 nan 0.000 0.450 279 C N 1.192 120.513 119.300 0.035 0.000 2.379 279 C HA 0.463 4.917 4.460 -0.010 0.000 0.346 279 C C 1.690 176.686 174.990 0.010 0.000 1.305 279 C CA -0.079 58.956 59.018 0.029 0.000 1.657 279 C CB -1.820 25.956 27.740 0.059 0.000 1.739 279 C HN 0.851 nan 8.230 nan 0.000 0.594 280 G N 1.317 110.118 108.800 0.002 0.000 2.295 280 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.287 280 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.287 280 G C 0.652 175.529 174.900 -0.038 0.000 1.055 280 G CA 0.426 45.516 45.100 -0.017 0.000 0.922 280 G HN 0.483 nan 8.290 nan 0.000 0.503 281 L N 0.310 121.512 121.223 -0.035 0.000 1.990 281 L HA -0.044 4.290 4.340 -0.010 0.000 0.213 281 L C 2.444 179.238 176.870 -0.127 0.000 1.072 281 L CA 2.983 57.763 54.840 -0.099 0.000 0.755 281 L CB -0.457 41.567 42.059 -0.057 0.000 0.889 281 L HN 0.389 nan 8.230 nan 0.000 0.432 282 D N -0.533 119.820 120.400 -0.078 0.000 2.106 282 D HA -0.225 4.408 4.640 -0.010 0.000 0.191 282 D C 1.932 178.197 176.300 -0.058 0.000 0.997 282 D CA 1.804 55.764 54.000 -0.068 0.000 0.834 282 D CB -0.149 40.629 40.800 -0.037 0.000 0.956 282 D HN 0.481 nan 8.370 nan 0.000 0.448 283 E N 0.945 121.119 120.200 -0.043 0.000 2.070 283 E HA -0.140 4.204 4.350 -0.010 0.000 0.197 283 E C 2.275 178.856 176.600 -0.031 0.000 1.004 283 E CA 1.243 57.625 56.400 -0.029 0.000 0.805 283 E CB -0.341 29.346 29.700 -0.022 0.000 0.744 283 E HN 0.045 nan 8.360 nan 0.000 0.451 284 S N 0.405 116.073 115.700 -0.053 0.000 2.365 284 S HA -0.218 4.246 4.470 -0.010 0.000 0.225 284 S C 1.981 176.564 174.600 -0.028 0.000 1.039 284 S CA 1.527 59.700 58.200 -0.045 0.000 1.033 284 S CB -0.273 62.872 63.200 -0.091 0.000 0.887 284 S HN 0.223 nan 8.310 nan 0.000 0.447 285 M N 1.367 120.893 119.600 -0.124 0.000 2.149 285 M HA -0.167 4.307 4.480 -0.010 0.000 0.261 285 M C 2.287 178.627 176.300 0.067 0.000 1.064 285 M CA 1.443 56.695 55.300 -0.080 0.000 1.102 285 M CB -0.429 32.042 32.600 -0.215 0.000 1.369 285 M HN 0.354 nan 8.290 nan 0.000 0.408 286 K N -0.254 120.160 120.400 0.023 0.000 2.228 286 K HA -0.019 4.295 4.320 -0.010 0.000 0.202 286 K C 1.600 178.226 176.600 0.042 0.000 1.051 286 K CA 1.001 57.309 56.287 0.035 0.000 0.960 286 K CB -0.387 32.123 32.500 0.016 0.000 0.743 286 K HN 0.159 nan 8.250 nan 0.000 0.458 287 V N 3.042 122.980 119.914 0.040 0.000 2.295 287 V HA -0.261 3.853 4.120 -0.010 0.000 0.246 287 V C 2.413 178.544 176.094 0.063 0.000 1.049 287 V CA 2.339 64.664 62.300 0.042 0.000 1.024 287 V CB -0.551 31.291 31.823 0.031 0.000 0.648 287 V HN 0.526 nan 8.190 nan 0.000 0.447 288 D N 0.072 120.540 120.400 0.114 0.000 2.097 288 D HA -0.168 4.466 4.640 -0.010 0.000 0.195 288 D C 2.175 178.525 176.300 0.083 0.000 0.989 288 D CA 1.635 55.710 54.000 0.124 0.000 0.827 288 D CB 0.186 41.136 40.800 0.251 0.000 0.966 288 D HN 0.390 nan 8.370 nan 0.000 0.456 289 A N 0.827 123.710 122.820 0.105 0.000 1.908 289 A HA -0.229 4.085 4.320 -0.010 0.000 0.218 289 A C 2.222 179.829 177.584 0.038 0.000 1.181 289 A CA 1.702 53.779 52.037 0.067 0.000 0.627 289 A CB -0.775 18.269 19.000 0.073 0.000 0.818 289 A HN 0.382 nan 8.150 nan 0.000 0.445 290 Q N -0.987 118.834 119.800 0.035 0.000 2.167 290 Q HA -0.008 4.326 4.340 -0.010 0.000 0.202 290 Q C 1.866 177.875 176.000 0.015 0.000 0.970 290 Q CA 0.947 56.763 55.803 0.022 0.000 0.855 290 Q CB -0.227 28.522 28.738 0.020 0.000 0.911 290 Q HN 0.635 nan 8.270 nan 0.000 0.438 291 A N 0.139 122.968 122.820 0.015 0.000 2.252 291 A HA 0.350 4.663 4.320 -0.010 0.000 0.207 291 A C 0.794 178.378 177.584 -0.001 0.000 1.194 291 A CA 0.845 52.885 52.037 0.006 0.000 0.809 291 A CB -0.592 18.411 19.000 0.005 0.000 0.814 291 A HN 0.482 nan 8.150 nan 0.000 0.482 292 G N -2.443 106.357 108.800 0.002 0.000 2.756 292 G HA2 0.398 4.352 3.960 -0.010 0.000 0.678 292 G HA3 0.398 4.352 3.960 -0.010 0.000 0.678 292 G C 0.895 175.787 174.900 -0.014 0.000 1.349 292 G CA -0.163 44.934 45.100 -0.005 0.000 0.847 292 G HN 2.314 nan 8.290 nan 0.000 0.548 293 G N -0.969 107.819 108.800 -0.021 0.000 2.622 293 G HA2 0.351 4.305 3.960 -0.010 0.000 0.272 293 G HA3 0.351 4.305 3.960 -0.010 0.000 0.272 293 G C 0.903 175.787 174.900 -0.026 0.000 1.308 293 G CA 2.484 47.562 45.100 -0.036 0.000 0.919 293 G HN 2.921 nan 8.290 nan 0.000 0.565 294 A N -3.070 119.718 122.820 -0.053 0.000 2.486 294 A HA 0.826 5.140 4.320 -0.010 0.000 0.120 294 A C 1.927 179.395 177.584 -0.193 0.000 1.491 294 A CA 1.882 53.855 52.037 -0.107 0.000 2.442 294 A CB -0.960 17.968 19.000 -0.120 0.000 2.498 294 A HN 2.486 nan 8.150 nan 0.000 1.090 295 A N -0.480 122.100 122.820 -0.400 0.000 2.209 295 A HA 0.514 4.828 4.320 -0.010 0.000 0.212 295 A C 0.584 177.657 177.584 -0.851 0.000 1.158 295 A CA 0.857 52.482 52.037 -0.688 0.000 0.742 295 A CB -0.607 17.840 19.000 -0.921 0.000 0.790 295 A HN 0.520 nan 8.150 nan 0.000 0.472 296 F N 0.000 119.944 119.950 -0.011 0.000 2.286 296 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 296 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 296 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 296 F HN 0.000 nan 8.300 nan 0.000 0.574