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 3a2t_1_X DATA FIRST_RESID 1 DATA SEQUENCE QVTLYGTIKA GVEVSRVKDA GTYKAQGGKS KTATQIADFG SKIGFKGQED DATA SEQUENCE LGNGMKAIWQ LEQKASIAGT NSGWGNRQSF IGLKGGFGTV RAGNLNTVLK DATA SEQUENCE DSGDNVNAWE SGSNTEDVLG LGTIGRVESR EISVRYDSPV FAGFSGSVQY DATA SEQUENCE VPRDNANDVD KYKHTKSSRE SYHAGLKYEN AGFFGQYAGS FAKYADLNTD DATA SEQUENCE AERVAVNTAN AHPVKDYQVH RVVAGYDAND LYVSVAGQYE AAKNNEVGSI DATA SEQUENCE KGKKHEQTQV AATAAYRFGN VTPRVSYAHG FKAKVNGVKD ANYQYDQVIV DATA SEQUENCE GADYDFSKRT SALVSAGWLK QGKGAGKVEQ TASMVGLRHK F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.093 176.000 0.154 0.000 1.003 1 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 1 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 2 V N 2.259 122.260 119.914 0.146 0.000 2.891 2 V HA 0.705 4.813 4.120 -0.020 0.000 0.304 2 V C -0.528 175.643 176.094 0.127 0.000 1.171 2 V CA -0.170 62.237 62.300 0.178 0.000 0.943 2 V CB 2.028 34.057 31.823 0.344 0.000 1.037 2 V HN 0.831 nan 8.190 nan 0.000 0.427 3 T N 2.465 117.061 114.554 0.071 0.000 2.908 3 T HA 0.826 5.164 4.350 -0.020 0.000 0.290 3 T C -1.284 173.518 174.700 0.169 0.000 1.034 3 T CA -0.668 61.489 62.100 0.094 0.000 1.010 3 T CB 1.771 70.649 68.868 0.017 0.000 1.068 3 T HN 0.659 nan 8.240 nan 0.000 0.481 4 L N 4.178 125.508 121.223 0.179 0.000 2.307 4 L HA 0.802 5.130 4.340 -0.020 0.000 0.284 4 L C -1.162 175.771 176.870 0.105 0.000 1.023 4 L CA -0.618 54.295 54.840 0.123 0.000 0.810 4 L CB 0.655 42.827 42.059 0.188 0.000 1.231 4 L HN 0.893 nan 8.230 nan 0.000 0.423 5 Y N 2.755 122.871 120.300 -0.307 0.000 2.829 5 Y HA 1.007 5.545 4.550 -0.020 0.000 0.322 5 Y C -0.144 175.148 175.900 -1.014 0.000 1.357 5 Y CA -0.752 57.008 58.100 -0.566 0.000 1.081 5 Y CB 0.874 39.079 38.460 -0.424 0.000 1.339 5 Y HN 0.937 nan 8.280 nan 0.000 0.469 6 G N -0.327 107.620 108.800 -1.422 0.000 2.352 6 G HA2 0.543 4.490 3.960 -0.020 0.000 0.283 6 G HA3 0.543 4.490 3.960 -0.020 0.000 0.283 6 G C -1.210 173.024 174.900 -1.109 0.000 1.308 6 G CA -0.191 44.140 45.100 -1.283 0.000 0.892 6 G HN 1.913 nan 8.290 nan 0.000 0.504 7 T N -2.255 112.064 114.554 -0.392 0.000 3.047 7 T HA 0.593 4.931 4.350 -0.020 0.000 0.340 7 T C -1.450 173.340 174.700 0.151 0.000 1.421 7 T CA -0.768 61.307 62.100 -0.041 0.000 1.090 7 T CB 1.669 70.485 68.868 -0.086 0.000 1.292 7 T HN 1.143 nan 8.240 nan 0.000 0.480 8 I N 3.214 123.914 120.570 0.217 0.000 2.389 8 I HA 0.498 4.656 4.170 -0.020 0.000 0.288 8 I C -0.229 175.944 176.117 0.092 0.000 0.999 8 I CA -0.728 60.657 61.300 0.143 0.000 1.129 8 I CB 1.457 39.540 38.000 0.137 0.000 1.288 8 I HN 0.887 nan 8.210 nan 0.000 0.444 9 K N 5.171 125.602 120.400 0.052 0.000 2.541 9 K HA 0.946 5.254 4.320 -0.020 0.000 0.250 9 K C -1.342 175.169 176.600 -0.149 0.000 0.950 9 K CA -0.746 55.558 56.287 0.027 0.000 0.805 9 K CB 2.891 35.486 32.500 0.159 0.000 1.166 9 K HN 0.559 nan 8.250 nan 0.000 0.430 10 A N 1.820 124.385 122.820 -0.425 0.000 2.593 10 A HA 0.977 5.285 4.320 -0.020 0.000 0.290 10 A C -0.815 176.109 177.584 -1.099 0.000 1.126 10 A CA -0.409 51.153 52.037 -0.792 0.000 0.695 10 A CB 1.989 20.774 19.000 -0.360 0.000 1.290 10 A HN 1.013 nan 8.150 nan 0.000 0.414 11 G N -1.544 106.613 108.800 -1.072 0.000 2.441 11 G HA2 0.667 4.615 3.960 -0.020 0.000 0.294 11 G HA3 0.667 4.615 3.960 -0.020 0.000 0.294 11 G C -1.132 173.687 174.900 -0.135 0.000 1.393 11 G CA 0.246 45.041 45.100 -0.508 0.000 0.796 11 G HN 2.035 nan 8.290 nan 0.000 0.494 12 V N -1.581 118.353 119.914 0.033 0.000 2.483 12 V HA 0.891 4.998 4.120 -0.020 0.000 0.295 12 V C -0.450 175.723 176.094 0.131 0.000 1.035 12 V CA -0.796 61.543 62.300 0.066 0.000 0.896 12 V CB 1.141 32.981 31.823 0.029 0.000 0.986 12 V HN 0.961 nan 8.190 nan 0.000 0.447 13 E N 3.624 123.894 120.200 0.117 0.000 2.224 13 E HA 0.718 5.056 4.350 -0.020 0.000 0.265 13 E C -1.407 175.206 176.600 0.023 0.000 0.878 13 E CA -0.972 55.477 56.400 0.082 0.000 0.759 13 E CB 2.371 32.128 29.700 0.095 0.000 1.164 13 E HN 0.484 nan 8.360 nan 0.000 0.414 14 V N 2.438 122.347 119.914 -0.008 0.000 2.439 14 V HA 0.532 4.640 4.120 -0.020 0.000 0.282 14 V C -0.124 175.934 176.094 -0.059 0.000 1.039 14 V CA -0.286 61.997 62.300 -0.028 0.000 0.913 14 V CB 1.168 32.974 31.823 -0.028 0.000 0.983 14 V HN 0.894 nan 8.190 nan 0.000 0.460 15 S N 5.030 120.696 115.700 -0.057 0.000 2.579 15 S HA 0.874 5.332 4.470 -0.020 0.000 0.272 15 S C -0.972 173.584 174.600 -0.074 0.000 1.141 15 S CA -1.024 57.130 58.200 -0.076 0.000 0.843 15 S CB 2.609 65.768 63.200 -0.068 0.000 1.122 15 S HN 0.796 nan 8.310 nan 0.000 0.468 16 R N 0.891 121.340 120.500 -0.085 0.000 2.604 16 R HA 0.670 4.998 4.340 -0.020 0.000 0.270 16 R C -2.240 174.003 176.300 -0.094 0.000 1.052 16 R CA -0.630 55.409 56.100 -0.101 0.000 0.902 16 R CB 1.919 32.167 30.300 -0.086 0.000 1.233 16 R HN 0.655 nan 8.270 nan 0.000 0.455 17 V N 3.516 123.349 119.914 -0.135 0.000 2.555 17 V HA 0.438 4.546 4.120 -0.020 0.000 0.302 17 V C -0.458 175.590 176.094 -0.075 0.000 1.038 17 V CA -0.832 61.432 62.300 -0.060 0.000 0.887 17 V CB 1.817 33.673 31.823 0.055 0.000 0.991 17 V HN 0.647 nan 8.190 nan 0.000 0.434 18 K N 3.259 123.669 120.400 0.017 0.000 2.389 18 K HA 0.452 4.760 4.320 -0.020 0.000 0.261 18 K C -1.512 175.156 176.600 0.113 0.000 1.014 18 K CA -0.334 55.980 56.287 0.046 0.000 0.920 18 K CB 0.771 33.294 32.500 0.038 0.000 1.149 18 K HN 0.794 nan 8.250 nan 0.000 0.444 19 D N 3.133 123.656 120.400 0.206 0.000 2.936 19 D HA 0.284 4.912 4.640 -0.020 0.000 0.238 19 D C 0.062 176.458 176.300 0.160 0.000 1.248 19 D CA -0.376 53.731 54.000 0.178 0.000 0.903 19 D CB 2.141 43.060 40.800 0.197 0.000 1.544 19 D HN 0.513 nan 8.370 nan 0.000 0.543 20 A N 2.524 125.394 122.820 0.084 0.000 2.072 20 A HA 0.211 4.518 4.320 -0.020 0.000 0.216 20 A C 1.778 179.382 177.584 0.034 0.000 1.156 20 A CA 1.442 53.518 52.037 0.064 0.000 0.701 20 A CB -0.148 18.879 19.000 0.044 0.000 0.816 20 A HN 0.576 nan 8.150 nan 0.000 0.458 21 G N -0.320 108.484 108.800 0.006 0.000 2.396 21 G HA2 -0.072 3.876 3.960 -0.020 0.000 0.214 21 G HA3 -0.072 3.876 3.960 -0.020 0.000 0.214 21 G C 1.663 176.515 174.900 -0.081 0.000 1.166 21 G CA 1.826 46.908 45.100 -0.030 0.000 0.793 21 G HN 0.621 nan 8.290 nan 0.000 0.533 22 T N -2.904 111.552 114.554 -0.163 0.000 3.044 22 T HA 0.240 4.578 4.350 -0.020 0.000 0.255 22 T C 0.347 174.791 174.700 -0.427 0.000 1.073 22 T CA 0.000 61.892 62.100 -0.348 0.000 1.125 22 T CB -0.053 68.481 68.868 -0.556 0.000 0.908 22 T HN 0.098 nan 8.240 nan 0.000 0.480 23 Y N 2.173 122.471 120.300 -0.003 0.000 2.335 23 Y HA 0.533 5.071 4.550 -0.020 0.000 0.338 23 Y C 1.217 177.118 175.900 0.001 0.000 0.977 23 Y CA -1.782 56.317 58.100 -0.001 0.000 1.114 23 Y CB 1.809 40.268 38.460 -0.001 0.000 1.182 23 Y HN -0.066 nan 8.280 nan 0.000 0.463 24 K N 0.811 121.294 120.400 0.138 0.000 2.352 24 K HA 0.354 4.662 4.320 -0.020 0.000 0.194 24 K C 0.289 176.933 176.600 0.072 0.000 1.038 24 K CA 0.283 56.618 56.287 0.081 0.000 1.023 24 K CB 0.140 32.668 32.500 0.047 0.000 0.840 24 K HN 0.520 nan 8.250 nan 0.000 0.519 25 A N 2.233 125.102 122.820 0.081 0.000 2.409 25 A HA 0.273 4.581 4.320 -0.020 0.000 0.267 25 A C -0.037 177.567 177.584 0.034 0.000 1.127 25 A CA 0.204 52.270 52.037 0.049 0.000 0.795 25 A CB 0.133 19.158 19.000 0.040 0.000 1.061 25 A HN 0.393 nan 8.150 nan 0.000 0.502 26 Q N 1.506 121.320 119.800 0.024 0.000 2.470 26 Q HA -0.121 4.207 4.340 -0.020 0.000 0.290 26 Q C 0.634 176.646 176.000 0.019 0.000 1.353 26 Q CA 1.910 57.723 55.803 0.016 0.000 0.787 26 Q CB -2.009 26.732 28.738 0.004 0.000 1.158 26 Q HN 2.786 nan 8.270 nan 0.000 0.426 27 G N -1.449 107.367 108.800 0.027 0.000 2.182 27 G HA2 0.103 4.051 3.960 -0.020 0.000 0.248 27 G HA3 0.103 4.051 3.960 -0.020 0.000 0.248 27 G C 1.285 176.209 174.900 0.041 0.000 1.042 27 G CA 0.812 45.930 45.100 0.030 0.000 0.775 27 G HN 2.011 nan 8.290 nan 0.000 0.501 28 G N -1.404 107.431 108.800 0.059 0.000 2.184 28 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.264 28 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.264 28 G C 0.398 175.347 174.900 0.083 0.000 0.975 28 G CA 1.096 46.255 45.100 0.098 0.000 0.642 28 G HN 1.079 nan 8.290 nan 0.000 0.536 29 K N 1.442 121.847 120.400 0.008 0.000 2.276 29 K HA 0.493 4.801 4.320 -0.020 0.000 0.283 29 K C 1.067 177.528 176.600 -0.232 0.000 1.044 29 K CA 0.316 56.553 56.287 -0.085 0.000 0.944 29 K CB 1.077 33.543 32.500 -0.057 0.000 1.012 29 K HN 0.434 nan 8.250 nan 0.000 0.472 30 S N 2.359 117.752 115.700 -0.511 0.000 2.686 30 S HA 0.290 4.748 4.470 -0.020 0.000 0.270 30 S C 0.070 174.455 174.600 -0.358 0.000 1.194 30 S CA -0.762 56.952 58.200 -0.810 0.000 0.990 30 S CB 0.925 63.296 63.200 -1.381 0.000 1.029 30 S HN 0.397 nan 8.310 nan 0.000 0.560 31 K N 0.136 120.379 120.400 -0.263 0.000 2.102 31 K HA 0.403 4.711 4.320 -0.020 0.000 0.244 31 K C -0.352 176.174 176.600 -0.123 0.000 1.021 31 K CA -0.215 55.990 56.287 -0.135 0.000 0.913 31 K CB 0.416 32.870 32.500 -0.078 0.000 1.062 31 K HN 0.623 nan 8.250 nan 0.000 0.485 32 T N 1.416 115.924 114.554 -0.078 0.000 2.728 32 T HA 0.401 4.739 4.350 -0.020 0.000 0.296 32 T C -0.526 174.147 174.700 -0.045 0.000 0.940 32 T CA -0.638 61.424 62.100 -0.063 0.000 1.013 32 T CB 0.981 69.821 68.868 -0.046 0.000 0.912 32 T HN 0.555 nan 8.240 nan 0.000 0.484 33 A N 3.545 126.339 122.820 -0.043 0.000 2.290 33 A HA 0.642 4.950 4.320 -0.020 0.000 0.310 33 A C 0.367 177.941 177.584 -0.018 0.000 1.202 33 A CA -0.627 51.395 52.037 -0.025 0.000 0.837 33 A CB 0.436 19.425 19.000 -0.019 0.000 1.139 33 A HN 0.692 nan 8.150 nan 0.000 0.509 34 T N 3.458 118.007 114.554 -0.009 0.000 2.791 34 T HA 0.536 4.874 4.350 -0.020 0.000 0.288 34 T C -0.416 174.288 174.700 0.006 0.000 0.999 34 T CA -0.234 61.865 62.100 -0.001 0.000 0.952 34 T CB 0.809 69.676 68.868 -0.002 0.000 0.938 34 T HN 0.747 nan 8.240 nan 0.000 0.444 35 Q N 1.917 121.727 119.800 0.017 0.000 2.451 35 Q HA 0.581 4.909 4.340 -0.020 0.000 0.281 35 Q C -0.827 175.191 176.000 0.030 0.000 1.099 35 Q CA -0.991 54.825 55.803 0.022 0.000 0.806 35 Q CB 2.727 31.482 28.738 0.027 0.000 1.419 35 Q HN 0.577 nan 8.270 nan 0.000 0.427 36 I N 1.352 121.930 120.570 0.014 0.000 2.331 36 I HA 0.623 4.781 4.170 -0.020 0.000 0.292 36 I C -0.413 175.709 176.117 0.008 0.000 0.998 36 I CA -0.362 60.934 61.300 -0.006 0.000 1.267 36 I CB 1.255 39.239 38.000 -0.026 0.000 1.386 36 I HN 0.561 nan 8.210 nan 0.000 0.476 37 A N 4.463 127.290 122.820 0.012 0.000 2.515 37 A HA 0.466 4.774 4.320 -0.020 0.000 0.298 37 A C -1.303 176.292 177.584 0.018 0.000 1.059 37 A CA -0.666 51.413 52.037 0.069 0.000 0.698 37 A CB 1.655 20.768 19.000 0.187 0.000 1.289 37 A HN 0.703 nan 8.150 nan 0.000 0.404 38 D N 0.641 121.077 120.400 0.061 0.000 2.308 38 D HA 0.442 5.070 4.640 -0.020 0.000 0.251 38 D C -0.133 176.335 176.300 0.280 0.000 1.127 38 D CA -0.080 53.949 54.000 0.047 0.000 0.876 38 D CB 0.216 41.035 40.800 0.033 0.000 1.176 38 D HN 0.254 nan 8.370 nan 0.000 0.446 39 F N 2.484 122.442 119.950 0.014 0.000 2.693 39 F HA 0.291 4.807 4.527 -0.020 0.000 0.303 39 F C 1.686 177.494 175.800 0.013 0.000 1.143 39 F CA -0.000 58.011 58.000 0.019 0.000 1.389 39 F CB -0.376 38.643 39.000 0.032 0.000 1.060 39 F HN 0.641 nan 8.300 nan 0.000 0.535 40 G N 0.408 109.316 108.800 0.180 0.000 2.288 40 G HA2 -0.209 3.739 3.960 -0.020 0.000 0.205 40 G HA3 -0.209 3.739 3.960 -0.020 0.000 0.205 40 G C 0.173 175.108 174.900 0.058 0.000 1.071 40 G CA -0.137 45.017 45.100 0.091 0.000 0.788 40 G HN 0.198 nan 8.290 nan 0.000 0.491 41 S N 0.205 115.936 115.700 0.050 0.000 2.558 41 S HA 0.471 4.929 4.470 -0.020 0.000 0.287 41 S C 0.550 175.145 174.600 -0.010 0.000 1.321 41 S CA 0.834 59.052 58.200 0.029 0.000 1.048 41 S CB 0.938 64.155 63.200 0.028 0.000 0.844 41 S HN 1.000 nan 8.310 nan 0.000 0.512 42 K N 0.946 121.322 120.400 -0.039 0.000 2.536 42 K HA 0.740 5.048 4.320 -0.020 0.000 0.269 42 K C -1.465 175.012 176.600 -0.204 0.000 0.965 42 K CA -0.866 55.354 56.287 -0.111 0.000 0.860 42 K CB 1.684 34.117 32.500 -0.112 0.000 1.423 42 K HN 0.557 nan 8.250 nan 0.000 0.438 43 I N 0.652 121.046 120.570 -0.293 0.000 2.607 43 I HA 0.632 4.790 4.170 -0.020 0.000 0.290 43 I C -1.282 174.396 176.117 -0.732 0.000 1.129 43 I CA -0.283 60.739 61.300 -0.463 0.000 1.042 43 I CB 2.114 39.997 38.000 -0.195 0.000 1.242 43 I HN 0.953 nan 8.210 nan 0.000 0.421 44 G N 5.546 113.558 108.800 -1.313 0.000 2.694 44 G HA2 0.714 4.662 3.960 -0.020 0.000 0.290 44 G HA3 0.714 4.662 3.960 -0.020 0.000 0.290 44 G C -2.020 172.077 174.900 -1.339 0.000 1.386 44 G CA -0.548 43.784 45.100 -1.281 0.000 0.872 44 G HN 0.407 nan 8.290 nan 0.000 0.475 45 F N 0.281 120.219 119.950 -0.019 0.000 2.518 45 F HA 0.624 5.140 4.527 -0.020 0.000 0.323 45 F C 0.333 175.986 175.800 -0.245 0.000 1.129 45 F CA -0.865 57.177 58.000 0.070 0.000 0.920 45 F CB 2.696 41.840 39.000 0.239 0.000 1.160 45 F HN 0.558 nan 8.300 nan 0.000 0.440 46 K N 1.224 121.436 120.400 -0.313 0.000 2.482 46 K HA 0.996 5.304 4.320 -0.020 0.000 0.257 46 K C -0.988 175.054 176.600 -0.931 0.000 0.969 46 K CA -1.221 54.501 56.287 -0.941 0.000 0.842 46 K CB 2.785 34.943 32.500 -0.570 0.000 1.359 46 K HN 0.805 nan 8.250 nan 0.000 0.441 47 G N 0.555 108.599 108.800 -1.260 0.000 2.677 47 G HA2 0.498 4.446 3.960 -0.020 0.000 0.291 47 G HA3 0.498 4.446 3.960 -0.020 0.000 0.291 47 G C -2.064 172.719 174.900 -0.194 0.000 1.435 47 G CA -0.832 44.020 45.100 -0.413 0.000 0.826 47 G HN 0.816 nan 8.290 nan 0.000 0.491 48 Q N -0.910 118.918 119.800 0.047 0.000 2.418 48 Q HA 0.725 5.053 4.340 -0.020 0.000 0.282 48 Q C -1.628 174.445 176.000 0.122 0.000 1.044 48 Q CA -0.975 54.882 55.803 0.089 0.000 0.813 48 Q CB 2.934 31.683 28.738 0.018 0.000 1.428 48 Q HN 0.540 nan 8.270 nan 0.000 0.402 49 E N 1.867 122.142 120.200 0.124 0.000 2.274 49 E HA 0.195 4.533 4.350 -0.020 0.000 0.269 49 E C -1.615 175.033 176.600 0.080 0.000 0.891 49 E CA -0.644 55.816 56.400 0.101 0.000 0.784 49 E CB 1.757 31.524 29.700 0.112 0.000 1.225 49 E HN 0.743 nan 8.360 nan 0.000 0.412 50 D N 3.918 124.355 120.400 0.060 0.000 2.425 50 D HA 0.037 4.665 4.640 -0.020 0.000 0.247 50 D C 0.600 176.934 176.300 0.056 0.000 1.147 50 D CA 0.262 54.294 54.000 0.052 0.000 0.879 50 D CB 0.883 41.707 40.800 0.039 0.000 1.179 50 D HN 0.524 nan 8.370 nan 0.000 0.456 51 L N 2.868 124.128 121.223 0.061 0.000 2.616 51 L HA 0.396 4.723 4.340 -0.020 0.000 0.229 51 L C 1.488 178.388 176.870 0.051 0.000 1.110 51 L CA 0.234 55.110 54.840 0.060 0.000 0.884 51 L CB -0.343 41.760 42.059 0.074 0.000 1.115 51 L HN 0.771 nan 8.230 nan 0.000 0.481 52 G N -0.144 108.684 108.800 0.048 0.000 2.055 52 G HA2 -0.198 3.749 3.960 -0.020 0.000 0.160 52 G HA3 -0.198 3.749 3.960 -0.020 0.000 0.160 52 G C -0.529 174.397 174.900 0.043 0.000 1.087 52 G CA -0.682 44.443 45.100 0.041 0.000 1.269 52 G HN 0.057 nan 8.290 nan 0.000 0.461 53 N N 2.811 121.538 118.700 0.045 0.000 2.406 53 N HA 0.368 5.096 4.740 -0.020 0.000 0.269 53 N C 1.386 176.934 175.510 0.062 0.000 1.210 53 N CA 1.472 54.550 53.050 0.047 0.000 0.966 53 N CB 0.348 38.861 38.487 0.043 0.000 1.293 53 N HN 1.827 nan 8.380 nan 0.000 0.491 54 G N 2.427 111.259 108.800 0.054 0.000 2.200 54 G HA2 -0.316 3.632 3.960 -0.020 0.000 0.268 54 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.268 54 G C 0.259 175.204 174.900 0.075 0.000 0.986 54 G CA 0.471 45.605 45.100 0.057 0.000 0.677 54 G HN 0.514 nan 8.290 nan 0.000 0.532 55 M N -0.366 119.291 119.600 0.094 0.000 2.456 55 M HA 0.538 5.006 4.480 -0.020 0.000 0.324 55 M C -0.203 176.151 176.300 0.090 0.000 1.124 55 M CA -0.505 54.871 55.300 0.126 0.000 0.959 55 M CB 1.748 34.456 32.600 0.180 0.000 1.692 55 M HN 0.042 nan 8.290 nan 0.000 0.444 56 K N 1.609 122.060 120.400 0.085 0.000 2.422 56 K HA 0.729 5.037 4.320 -0.020 0.000 0.251 56 K C -1.206 175.460 176.600 0.109 0.000 0.933 56 K CA -0.769 55.564 56.287 0.077 0.000 0.798 56 K CB 2.334 34.860 32.500 0.043 0.000 1.238 56 K HN 0.722 nan 8.250 nan 0.000 0.428 57 A N 3.144 126.040 122.820 0.126 0.000 2.310 57 A HA 0.706 5.014 4.320 -0.020 0.000 0.299 57 A C -0.183 177.520 177.584 0.198 0.000 1.147 57 A CA -0.681 51.456 52.037 0.166 0.000 0.818 57 A CB -0.025 19.073 19.000 0.164 0.000 1.096 57 A HN 0.800 nan 8.150 nan 0.000 0.495 58 I N -0.320 120.397 120.570 0.245 0.000 2.569 58 I HA 0.825 4.983 4.170 -0.020 0.000 0.290 58 I C -1.038 175.311 176.117 0.387 0.000 1.088 58 I CA -0.806 60.649 61.300 0.258 0.000 1.047 58 I CB 1.899 40.028 38.000 0.216 0.000 1.237 58 I HN 0.883 nan 8.210 nan 0.000 0.421 59 W N 4.929 126.278 121.300 0.081 0.000 3.031 59 W HA 0.751 5.400 4.660 -0.019 0.000 0.337 59 W C -2.206 174.113 176.519 -0.333 0.000 1.187 59 W CA -0.996 56.291 57.345 -0.097 0.000 1.166 59 W CB 1.566 31.007 29.460 -0.032 0.000 1.437 59 W HN 0.939 nan 8.180 nan 0.000 0.551 60 Q N 2.157 121.617 119.800 -0.567 0.000 2.327 60 Q HA 0.489 4.817 4.340 -0.020 0.000 0.265 60 Q C -2.491 173.428 176.000 -0.136 0.000 0.993 60 Q CA -0.657 54.784 55.803 -0.604 0.000 0.885 60 Q CB 2.859 31.051 28.738 -0.909 0.000 1.379 60 Q HN 0.732 nan 8.270 nan 0.000 0.408 61 L N 3.646 124.964 121.223 0.158 0.000 2.345 61 L HA 0.538 4.866 4.340 -0.020 0.000 0.274 61 L C -1.028 175.994 176.870 0.253 0.000 0.999 61 L CA -0.250 54.777 54.840 0.311 0.000 0.849 61 L CB 1.707 44.094 42.059 0.547 0.000 1.220 61 L HN 0.725 nan 8.230 nan 0.000 0.422 62 E N 3.101 123.381 120.200 0.134 0.000 2.187 62 E HA 0.492 4.830 4.350 -0.020 0.000 0.268 62 E C -1.406 175.203 176.600 0.015 0.000 0.896 62 E CA -0.637 55.765 56.400 0.004 0.000 0.766 62 E CB 1.815 31.528 29.700 0.023 0.000 1.142 62 E HN 0.445 nan 8.360 nan 0.000 0.408 63 Q N 1.906 121.662 119.800 -0.073 0.000 2.399 63 Q HA 0.387 4.715 4.340 -0.020 0.000 0.276 63 Q C -1.226 174.707 176.000 -0.111 0.000 1.098 63 Q CA -0.754 54.995 55.803 -0.089 0.000 0.827 63 Q CB 1.704 30.326 28.738 -0.194 0.000 1.386 63 Q HN 0.308 nan 8.270 nan 0.000 0.443 64 K N 0.750 121.099 120.400 -0.086 0.000 2.339 64 K HA 0.636 4.944 4.320 -0.020 0.000 0.286 64 K C -0.756 175.786 176.600 -0.096 0.000 1.050 64 K CA -0.265 55.980 56.287 -0.069 0.000 0.956 64 K CB 0.709 33.183 32.500 -0.043 0.000 0.990 64 K HN 0.586 nan 8.250 nan 0.000 0.475 65 A N 2.479 125.251 122.820 -0.081 0.000 2.763 65 A HA 0.183 4.491 4.320 -0.020 0.000 0.325 65 A C -0.374 177.184 177.584 -0.043 0.000 1.209 65 A CA -0.573 51.417 52.037 -0.079 0.000 0.764 65 A CB 0.968 19.918 19.000 -0.085 0.000 1.120 65 A HN 0.541 nan 8.150 nan 0.000 0.463 66 S N 1.453 117.130 115.700 -0.037 0.000 2.548 66 S HA 0.339 4.797 4.470 -0.020 0.000 0.277 66 S C 1.219 175.803 174.600 -0.027 0.000 1.315 66 S CA -0.260 57.928 58.200 -0.020 0.000 1.050 66 S CB -0.017 63.176 63.200 -0.012 0.000 0.918 66 S HN 0.970 nan 8.310 nan 0.000 0.497 67 I N 2.479 123.033 120.570 -0.027 0.000 3.550 67 I HA 0.294 4.452 4.170 -0.020 0.000 0.295 67 I C 1.330 177.425 176.117 -0.037 0.000 1.291 67 I CA 0.497 61.776 61.300 -0.036 0.000 1.298 67 I CB -0.307 37.666 38.000 -0.045 0.000 1.026 67 I HN 0.531 nan 8.210 nan 0.000 0.491 68 A N 1.326 124.129 122.820 -0.029 0.000 2.267 68 A HA 0.516 4.823 4.320 -0.020 0.000 0.213 68 A C 1.764 179.334 177.584 -0.023 0.000 1.192 68 A CA 0.417 52.439 52.037 -0.025 0.000 0.851 68 A CB -0.411 18.580 19.000 -0.016 0.000 0.881 68 A HN 0.836 nan 8.150 nan 0.000 0.494 69 G N -0.169 108.615 108.800 -0.026 0.000 2.212 69 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.255 69 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.255 69 G C 0.541 175.427 174.900 -0.024 0.000 1.062 69 G CA 0.998 46.082 45.100 -0.028 0.000 0.815 69 G HN 1.116 nan 8.290 nan 0.000 0.497 70 T N -3.214 111.326 114.554 -0.022 0.000 3.010 70 T HA 0.275 4.613 4.350 -0.020 0.000 0.257 70 T C 0.715 175.401 174.700 -0.023 0.000 1.020 70 T CA 0.453 62.543 62.100 -0.018 0.000 0.938 70 T CB 0.582 69.445 68.868 -0.009 0.000 1.049 70 T HN 0.514 nan 8.240 nan 0.000 0.522 71 N N 1.634 120.314 118.700 -0.034 0.000 2.482 71 N HA 0.612 5.340 4.740 -0.020 0.000 0.279 71 N C -0.862 174.611 175.510 -0.062 0.000 1.182 71 N CA -0.626 52.397 53.050 -0.045 0.000 0.969 71 N CB 1.288 39.742 38.487 -0.055 0.000 1.201 71 N HN 0.358 nan 8.380 nan 0.000 0.523 72 S N -0.537 115.121 115.700 -0.069 0.000 2.556 72 S HA 0.721 5.179 4.470 -0.020 0.000 0.280 72 S C -0.570 173.983 174.600 -0.079 0.000 1.141 72 S CA -0.322 57.828 58.200 -0.083 0.000 0.883 72 S CB 1.150 64.325 63.200 -0.041 0.000 1.103 72 S HN 1.071 nan 8.310 nan 0.000 0.453 73 G N 1.001 109.721 108.800 -0.134 0.000 2.459 73 G HA2 0.204 4.152 3.960 -0.020 0.000 0.685 73 G HA3 0.204 4.152 3.960 -0.020 0.000 0.685 73 G C -1.379 173.412 174.900 -0.182 0.000 1.303 73 G CA -0.670 44.400 45.100 -0.051 0.000 0.907 73 G HN 0.981 nan 8.290 nan 0.000 0.632 74 W N -0.312 121.013 121.300 0.041 0.000 2.578 74 W HA 0.582 5.229 4.660 -0.020 0.000 0.353 74 W C 1.175 177.729 176.519 0.058 0.000 1.088 74 W CA 0.596 57.977 57.345 0.060 0.000 1.235 74 W CB 1.715 31.209 29.460 0.056 0.000 1.362 74 W HN 2.044 nan 8.180 nan 0.000 0.592 75 G N 1.961 110.958 108.800 0.327 0.000 2.379 75 G HA2 -0.423 3.524 3.960 -0.020 0.000 0.297 75 G HA3 -0.423 3.524 3.960 -0.020 0.000 0.297 75 G C 0.480 175.460 174.900 0.133 0.000 1.004 75 G CA 0.855 46.083 45.100 0.213 0.000 0.921 75 G HN 0.629 nan 8.290 nan 0.000 0.511 76 N N -0.959 117.794 118.700 0.088 0.000 2.422 76 N HA 0.097 4.825 4.740 -0.020 0.000 0.181 76 N C 1.139 176.678 175.510 0.047 0.000 1.080 76 N CA 0.444 53.528 53.050 0.057 0.000 0.893 76 N CB 0.241 38.746 38.487 0.030 0.000 0.973 76 N HN 0.621 nan 8.380 nan 0.000 0.456 77 R N 0.016 120.546 120.500 0.050 0.000 2.810 77 R HA 0.233 4.561 4.340 -0.020 0.000 0.245 77 R C -0.260 176.089 176.300 0.082 0.000 1.168 77 R CA -0.916 55.212 56.100 0.047 0.000 1.096 77 R CB 0.689 31.002 30.300 0.022 0.000 1.259 77 R HN 0.117 nan 8.270 nan 0.000 0.518 78 Q N 1.106 120.965 119.800 0.098 0.000 2.320 78 Q HA -0.041 4.287 4.340 -0.020 0.000 0.311 78 Q C -1.256 174.839 176.000 0.159 0.000 1.083 78 Q CA 0.858 56.757 55.803 0.161 0.000 1.001 78 Q CB 0.332 29.188 28.738 0.197 0.000 1.074 78 Q HN 0.400 nan 8.270 nan 0.000 0.379 79 S N 4.659 120.469 115.700 0.184 0.000 2.575 79 S HA 0.782 5.240 4.470 -0.020 0.000 0.278 79 S C -1.365 173.336 174.600 0.168 0.000 1.139 79 S CA -0.692 57.555 58.200 0.079 0.000 0.954 79 S CB 0.867 64.144 63.200 0.128 0.000 1.054 79 S HN 0.621 nan 8.310 nan 0.000 0.483 80 F N 0.268 120.316 119.950 0.164 0.000 3.122 80 F HA 0.793 5.307 4.527 -0.020 0.000 0.325 80 F C -1.940 173.982 175.800 0.204 0.000 1.162 80 F CA -1.349 56.740 58.000 0.147 0.000 0.876 80 F CB 0.748 39.808 39.000 0.099 0.000 1.429 80 F HN 0.550 nan 8.300 nan 0.000 0.484 81 I N 0.160 121.083 120.570 0.588 0.000 2.722 81 I HA 0.841 4.999 4.170 -0.020 0.000 0.295 81 I C -0.635 175.737 176.117 0.425 0.000 1.161 81 I CA -0.387 61.196 61.300 0.472 0.000 1.032 81 I CB 1.991 40.155 38.000 0.273 0.000 1.244 81 I HN 1.238 nan 8.210 nan 0.000 0.421 82 G N 5.963 114.980 108.800 0.361 0.000 2.489 82 G HA2 0.528 4.476 3.960 -0.020 0.000 0.305 82 G HA3 0.528 4.476 3.960 -0.020 0.000 0.305 82 G C -2.327 172.705 174.900 0.219 0.000 1.311 82 G CA -0.730 44.513 45.100 0.239 0.000 0.813 82 G HN 0.588 nan 8.290 nan 0.000 0.480 83 L N 0.040 121.388 121.223 0.207 0.000 2.401 83 L HA 0.721 5.048 4.340 -0.020 0.000 0.266 83 L C -0.241 176.741 176.870 0.186 0.000 0.991 83 L CA -0.775 54.207 54.840 0.236 0.000 0.818 83 L CB 2.664 44.909 42.059 0.309 0.000 1.321 83 L HN 0.597 nan 8.230 nan 0.000 0.413 84 K N 0.651 121.092 120.400 0.067 0.000 2.385 84 K HA 0.901 5.209 4.320 -0.020 0.000 0.248 84 K C -0.619 175.816 176.600 -0.275 0.000 0.955 84 K CA -0.384 55.791 56.287 -0.187 0.000 0.816 84 K CB 2.547 34.977 32.500 -0.118 0.000 1.250 84 K HN 0.749 nan 8.250 nan 0.000 0.434 85 G N 0.057 108.501 108.800 -0.594 0.000 2.364 85 G HA2 0.219 4.167 3.960 -0.020 0.000 0.286 85 G HA3 0.219 4.167 3.960 -0.020 0.000 0.286 85 G C 0.346 175.022 174.900 -0.374 0.000 1.241 85 G CA -0.142 44.739 45.100 -0.364 0.000 0.887 85 G HN 0.655 nan 8.290 nan 0.000 0.484 86 G N 0.012 108.754 108.800 -0.096 0.000 2.440 86 G HA2 0.027 3.974 3.960 -0.020 0.000 0.218 86 G HA3 0.027 3.974 3.960 -0.020 0.000 0.218 86 G C 1.693 176.577 174.900 -0.027 0.000 1.154 86 G CA 1.972 47.060 45.100 -0.019 0.000 0.767 86 G HN 1.053 nan 8.290 nan 0.000 0.552 87 F N 0.988 120.978 119.950 0.065 0.000 2.583 87 F HA 0.331 4.846 4.527 -0.020 0.000 0.297 87 F C 1.313 177.229 175.800 0.194 0.000 1.131 87 F CA 0.026 58.092 58.000 0.110 0.000 1.467 87 F CB -0.551 38.508 39.000 0.099 0.000 1.097 87 F HN 0.509 nan 8.300 nan 0.000 0.586 88 G N -0.184 108.352 108.800 -0.441 0.000 2.460 88 G HA2 0.081 4.029 3.960 -0.020 0.000 0.207 88 G HA3 0.081 4.029 3.960 -0.020 0.000 0.207 88 G C -0.708 173.886 174.900 -0.511 0.000 1.170 88 G CA -0.379 44.529 45.100 -0.320 0.000 1.151 88 G HN 0.437 nan 8.290 nan 0.000 0.575 89 T N -0.443 113.929 114.554 -0.305 0.000 2.912 89 T HA 0.641 4.979 4.350 -0.020 0.000 0.299 89 T C -1.268 173.456 174.700 0.039 0.000 1.052 89 T CA 0.267 62.260 62.100 -0.179 0.000 0.996 89 T CB 2.192 70.932 68.868 -0.213 0.000 1.070 89 T HN 1.659 nan 8.240 nan 0.000 0.465 90 V N 4.044 124.059 119.914 0.169 0.000 2.482 90 V HA 0.701 4.809 4.120 -0.020 0.000 0.295 90 V C -1.220 174.934 176.094 0.099 0.000 1.026 90 V CA -0.540 61.891 62.300 0.219 0.000 0.856 90 V CB 1.240 33.272 31.823 0.347 0.000 1.001 90 V HN 0.807 nan 8.190 nan 0.000 0.424 91 R N 4.552 125.061 120.500 0.015 0.000 2.807 91 R HA 0.927 5.254 4.340 -0.020 0.000 0.276 91 R C -1.007 175.313 176.300 0.034 0.000 0.979 91 R CA -0.494 55.582 56.100 -0.040 0.000 0.928 91 R CB 2.379 32.453 30.300 -0.376 0.000 1.191 91 R HN 0.820 nan 8.270 nan 0.000 0.471 92 A N 0.801 123.687 122.820 0.110 0.000 2.422 92 A HA 0.904 5.212 4.320 -0.020 0.000 0.302 92 A C -0.422 177.270 177.584 0.179 0.000 1.041 92 A CA -0.145 51.965 52.037 0.121 0.000 0.708 92 A CB 1.973 21.043 19.000 0.115 0.000 1.257 92 A HN 0.890 nan 8.150 nan 0.000 0.414 93 G N 0.570 109.454 108.800 0.140 0.000 2.302 93 G HA2 0.060 4.008 3.960 -0.020 0.000 0.276 93 G HA3 0.060 4.008 3.960 -0.020 0.000 0.276 93 G C -0.741 174.236 174.900 0.128 0.000 1.316 93 G CA -0.471 44.724 45.100 0.158 0.000 0.988 93 G HN 0.978 nan 8.290 nan 0.000 0.479 94 N N 0.332 119.114 118.700 0.136 0.000 2.427 94 N HA 0.369 5.097 4.740 -0.020 0.000 0.269 94 N C -0.223 175.367 175.510 0.134 0.000 1.235 94 N CA 0.058 53.170 53.050 0.103 0.000 0.934 94 N CB -0.015 38.534 38.487 0.103 0.000 1.121 94 N HN 0.404 nan 8.380 nan 0.000 0.480 95 L N 2.622 123.890 121.223 0.074 0.000 2.341 95 L HA 0.387 4.715 4.340 -0.020 0.000 0.267 95 L C 0.177 177.050 176.870 0.005 0.000 1.009 95 L CA -1.113 53.761 54.840 0.056 0.000 0.819 95 L CB 1.770 43.830 42.059 0.002 0.000 1.323 95 L HN 0.521 nan 8.230 nan 0.000 0.425 96 N N 0.365 119.069 118.700 0.006 0.000 2.508 96 N HA 0.078 4.806 4.740 -0.020 0.000 0.264 96 N C -0.305 175.166 175.510 -0.064 0.000 1.216 96 N CA 0.061 53.102 53.050 -0.015 0.000 0.943 96 N CB 1.240 39.728 38.487 0.001 0.000 1.113 96 N HN 0.492 nan 8.380 nan 0.000 0.447 97 T N 0.621 115.127 114.554 -0.080 0.000 2.897 97 T HA 0.112 4.450 4.350 -0.020 0.000 0.294 97 T C 1.880 176.555 174.700 -0.042 0.000 1.004 97 T CA -0.656 61.360 62.100 -0.140 0.000 1.106 97 T CB 0.690 69.482 68.868 -0.127 0.000 0.949 97 T HN 0.174 nan 8.240 nan 0.000 0.520 98 V N 5.387 125.297 119.914 -0.006 0.000 2.370 98 V HA -0.183 3.925 4.120 -0.020 0.000 0.252 98 V C 2.467 178.583 176.094 0.037 0.000 1.068 98 V CA 1.750 64.073 62.300 0.040 0.000 1.061 98 V CB -0.617 31.263 31.823 0.094 0.000 0.656 98 V HN 0.778 nan 8.190 nan 0.000 0.455 99 L N -0.601 120.652 121.223 0.050 0.000 2.291 99 L HA -0.132 4.196 4.340 -0.020 0.000 0.214 99 L C 2.524 179.414 176.870 0.034 0.000 1.120 99 L CA 1.380 56.239 54.840 0.033 0.000 0.799 99 L CB -0.389 41.699 42.059 0.049 0.000 0.925 99 L HN 0.315 nan 8.230 nan 0.000 0.446 100 K N -0.280 120.136 120.400 0.027 0.000 2.167 100 K HA -0.135 4.173 4.320 -0.020 0.000 0.203 100 K C 1.417 178.031 176.600 0.023 0.000 1.052 100 K CA 1.004 57.305 56.287 0.023 0.000 0.956 100 K CB 0.193 32.699 32.500 0.011 0.000 0.735 100 K HN 0.266 nan 8.250 nan 0.000 0.451 101 D N 0.271 120.683 120.400 0.021 0.000 2.103 101 D HA -0.111 4.517 4.640 -0.020 0.000 0.199 101 D C 1.862 178.190 176.300 0.047 0.000 0.978 101 D CA 1.467 55.480 54.000 0.022 0.000 0.829 101 D CB -0.125 40.681 40.800 0.010 0.000 0.981 101 D HN 0.267 nan 8.370 nan 0.000 0.464 102 S N 0.386 116.121 115.700 0.059 0.000 2.493 102 S HA -0.088 4.369 4.470 -0.020 0.000 0.243 102 S C 2.070 176.717 174.600 0.079 0.000 0.991 102 S CA 1.165 59.417 58.200 0.087 0.000 0.957 102 S CB -0.748 62.489 63.200 0.063 0.000 0.756 102 S HN 0.241 nan 8.310 nan 0.000 0.521 103 G N 1.630 110.465 108.800 0.059 0.000 2.509 103 G HA2 -0.110 3.838 3.960 -0.020 0.000 0.218 103 G HA3 -0.110 3.838 3.960 -0.020 0.000 0.218 103 G C 1.027 175.962 174.900 0.058 0.000 1.124 103 G CA 0.692 45.827 45.100 0.058 0.000 0.776 103 G HN 0.531 nan 8.290 nan 0.000 0.547 104 D N 1.020 121.452 120.400 0.054 0.000 2.178 104 D HA -0.083 4.545 4.640 -0.020 0.000 0.201 104 D C 1.728 178.063 176.300 0.058 0.000 0.980 104 D CA 0.888 54.908 54.000 0.034 0.000 0.842 104 D CB -0.193 40.620 40.800 0.022 0.000 0.948 104 D HN 0.316 nan 8.370 nan 0.000 0.472 105 N N -0.767 118.009 118.700 0.128 0.000 2.336 105 N HA 0.013 4.741 4.740 -0.020 0.000 0.189 105 N C 1.377 176.995 175.510 0.181 0.000 1.113 105 N CA -0.012 53.162 53.050 0.208 0.000 0.858 105 N CB 0.917 39.544 38.487 0.233 0.000 0.970 105 N HN -0.015 nan 8.380 nan 0.000 0.471 106 V N -0.535 119.454 119.914 0.124 0.000 2.788 106 V HA 0.101 4.209 4.120 -0.020 0.000 0.241 106 V C 0.473 176.651 176.094 0.140 0.000 1.083 106 V CA 0.434 62.809 62.300 0.125 0.000 1.103 106 V CB -0.005 31.879 31.823 0.101 0.000 0.800 106 V HN 0.257 nan 8.190 nan 0.000 0.476 107 N N 0.135 118.900 118.700 0.107 0.000 2.524 107 N HA 0.507 5.235 4.740 -0.020 0.000 0.261 107 N C 0.042 175.564 175.510 0.019 0.000 0.998 107 N CA 0.307 53.435 53.050 0.130 0.000 0.915 107 N CB 1.686 40.252 38.487 0.131 0.000 1.187 107 N HN 0.249 nan 8.380 nan 0.000 0.507 108 A N 3.485 126.228 122.820 -0.128 0.000 2.465 108 A HA 0.218 4.526 4.320 -0.020 0.000 0.255 108 A C -0.691 176.607 177.584 -0.477 0.000 1.274 108 A CA -0.538 51.293 52.037 -0.344 0.000 0.920 108 A CB -0.056 18.651 19.000 -0.489 0.000 1.033 108 A HN 0.661 nan 8.150 nan 0.000 0.516 109 W N -0.297 120.985 121.300 -0.030 0.000 2.436 109 W HA 0.645 5.293 4.660 -0.021 0.000 0.347 109 W C 0.230 176.697 176.519 -0.086 0.000 1.136 109 W CA -0.540 56.774 57.345 -0.053 0.000 1.286 109 W CB 0.700 30.124 29.460 -0.060 0.000 1.253 109 W HN 0.011 nan 8.180 nan 0.000 0.617 110 E N 1.151 121.424 120.200 0.122 0.000 2.212 110 E HA 0.676 5.014 4.350 -0.020 0.000 0.268 110 E C -0.676 175.684 176.600 -0.400 0.000 0.902 110 E CA -0.389 55.974 56.400 -0.061 0.000 0.779 110 E CB 1.777 31.505 29.700 0.048 0.000 1.172 110 E HN 0.373 nan 8.360 nan 0.000 0.409 111 S N 0.367 115.688 115.700 -0.633 0.000 2.643 111 S HA 0.713 5.171 4.470 -0.020 0.000 0.266 111 S C -0.009 174.273 174.600 -0.529 0.000 1.130 111 S CA -0.713 56.906 58.200 -0.968 0.000 0.817 111 S CB 0.489 63.425 63.200 -0.440 0.000 1.107 111 S HN 0.546 nan 8.310 nan 0.000 0.471 112 G N 0.499 109.137 108.800 -0.270 0.000 2.580 112 G HA2 0.467 4.415 3.960 -0.020 0.000 0.278 112 G HA3 0.467 4.415 3.960 -0.020 0.000 0.278 112 G C 1.127 176.024 174.900 -0.005 0.000 1.212 112 G CA -0.042 45.104 45.100 0.077 0.000 0.939 112 G HN 1.553 nan 8.290 nan 0.000 0.513 113 S N 0.098 115.813 115.700 0.025 0.000 2.356 113 S HA -0.243 4.215 4.470 -0.020 0.000 0.223 113 S C 1.973 176.562 174.600 -0.018 0.000 1.032 113 S CA 1.649 59.849 58.200 -0.000 0.000 1.005 113 S CB -0.591 62.615 63.200 0.009 0.000 0.867 113 S HN 0.627 nan 8.310 nan 0.000 0.449 114 N N 2.331 121.026 118.700 -0.008 0.000 2.430 114 N HA -0.108 4.620 4.740 -0.020 0.000 0.186 114 N C 1.163 176.648 175.510 -0.041 0.000 1.032 114 N CA 1.727 54.767 53.050 -0.017 0.000 0.893 114 N CB -0.428 38.057 38.487 -0.003 0.000 0.957 114 N HN 0.767 nan 8.380 nan 0.000 0.442 115 T N -4.212 110.306 114.554 -0.060 0.000 3.228 115 T HA 0.275 4.613 4.350 -0.020 0.000 0.278 115 T C 0.695 175.326 174.700 -0.115 0.000 1.014 115 T CA -0.495 61.548 62.100 -0.096 0.000 0.904 115 T CB -0.037 68.760 68.868 -0.117 0.000 1.110 115 T HN 0.103 nan 8.240 nan 0.000 0.541 116 E N 1.338 121.484 120.200 -0.090 0.000 2.409 116 E HA -0.082 4.256 4.350 -0.020 0.000 0.198 116 E C 0.803 177.349 176.600 -0.090 0.000 1.024 116 E CA 0.748 57.098 56.400 -0.083 0.000 0.861 116 E CB 0.090 29.757 29.700 -0.055 0.000 0.788 116 E HN 0.560 nan 8.360 nan 0.000 0.521 117 D N -0.538 119.798 120.400 -0.107 0.000 2.417 117 D HA -0.017 4.610 4.640 -0.020 0.000 0.207 117 D C 1.447 177.663 176.300 -0.139 0.000 1.075 117 D CA 0.230 54.152 54.000 -0.129 0.000 0.851 117 D CB 0.933 41.648 40.800 -0.143 0.000 0.976 117 D HN 0.024 nan 8.370 nan 0.000 0.505 118 V N -0.045 119.780 119.914 -0.149 0.000 3.572 118 V HA 0.195 4.303 4.120 -0.020 0.000 0.260 118 V C 1.114 177.054 176.094 -0.256 0.000 1.324 118 V CA 0.230 62.424 62.300 -0.176 0.000 1.068 118 V CB 0.475 32.199 31.823 -0.165 0.000 0.837 118 V HN 0.032 nan 8.190 nan 0.000 0.450 119 L N 0.855 121.928 121.223 -0.250 0.000 2.769 119 L HA 0.596 4.924 4.340 -0.020 0.000 0.240 119 L C 0.673 177.362 176.870 -0.301 0.000 1.163 119 L CA 0.606 55.255 54.840 -0.318 0.000 0.962 119 L CB 0.514 42.416 42.059 -0.262 0.000 1.258 119 L HN 0.464 nan 8.230 nan 0.000 0.513 120 G N -0.142 108.519 108.800 -0.232 0.000 2.673 120 G HA2 0.402 4.349 3.960 -0.020 0.000 0.292 120 G HA3 0.402 4.349 3.960 -0.020 0.000 0.292 120 G C -1.085 173.788 174.900 -0.044 0.000 1.450 120 G CA -0.685 44.372 45.100 -0.072 0.000 0.837 120 G HN -0.074 nan 8.290 nan 0.000 0.505 121 L N 2.507 123.785 121.223 0.090 0.000 2.448 121 L HA 0.316 4.644 4.340 -0.020 0.000 0.278 121 L C 1.594 178.489 176.870 0.041 0.000 1.201 121 L CA 0.105 54.991 54.840 0.076 0.000 1.036 121 L CB 0.400 42.555 42.059 0.159 0.000 1.325 121 L HN 0.786 nan 8.230 nan 0.000 0.441 122 G N 0.701 109.485 108.800 -0.027 0.000 2.545 122 G HA2 -0.097 3.851 3.960 -0.020 0.000 0.212 122 G HA3 -0.097 3.851 3.960 -0.020 0.000 0.212 122 G C 1.349 176.207 174.900 -0.070 0.000 1.144 122 G CA 0.351 45.426 45.100 -0.043 0.000 0.813 122 G HN 0.473 nan 8.290 nan 0.000 0.531 123 T N 1.251 115.713 114.554 -0.153 0.000 2.746 123 T HA -0.066 4.272 4.350 -0.020 0.000 0.267 123 T C 2.189 176.855 174.700 -0.056 0.000 1.039 123 T CA 0.774 62.739 62.100 -0.224 0.000 1.142 123 T CB -0.082 68.370 68.868 -0.693 0.000 0.866 123 T HN 0.199 nan 8.240 nan 0.000 0.444 124 I N 1.015 121.609 120.570 0.040 0.000 3.001 124 I HA 0.027 4.185 4.170 -0.020 0.000 0.268 124 I C 1.825 177.983 176.117 0.068 0.000 1.267 124 I CA 0.542 61.901 61.300 0.098 0.000 1.472 124 I CB -0.075 38.003 38.000 0.130 0.000 1.089 124 I HN 0.280 nan 8.210 nan 0.000 0.468 125 G N 0.854 109.680 108.800 0.044 0.000 3.523 125 G HA2 0.022 3.970 3.960 -0.020 0.000 0.270 125 G HA3 0.022 3.970 3.960 -0.020 0.000 0.270 125 G C 1.344 176.263 174.900 0.032 0.000 1.134 125 G CA -0.353 44.772 45.100 0.042 0.000 0.825 125 G HN 0.467 nan 8.290 nan 0.000 0.534 126 R N -0.321 120.197 120.500 0.030 0.000 2.307 126 R HA 0.056 4.384 4.340 -0.020 0.000 0.199 126 R C 1.600 177.935 176.300 0.059 0.000 1.000 126 R CA 1.191 57.308 56.100 0.029 0.000 1.023 126 R CB -0.302 30.010 30.300 0.020 0.000 0.908 126 R HN 0.337 nan 8.270 nan 0.000 0.473 127 V N -2.125 117.834 119.914 0.075 0.000 3.506 127 V HA 0.163 4.271 4.120 -0.020 0.000 0.263 127 V C 0.331 176.482 176.094 0.095 0.000 1.203 127 V CA -0.122 62.242 62.300 0.107 0.000 1.133 127 V CB -0.336 31.546 31.823 0.098 0.000 0.802 127 V HN 0.135 nan 8.190 nan 0.000 0.459 128 E N 1.997 122.236 120.200 0.065 0.000 2.343 128 E HA 0.604 4.942 4.350 -0.020 0.000 0.269 128 E C 0.102 176.726 176.600 0.040 0.000 1.047 128 E CA 0.580 57.010 56.400 0.051 0.000 0.874 128 E CB 1.299 31.023 29.700 0.039 0.000 1.033 128 E HN 0.767 nan 8.360 nan 0.000 0.409 129 S N 1.986 117.701 115.700 0.026 0.000 2.669 129 S HA 0.471 4.929 4.470 -0.020 0.000 0.266 129 S C -1.107 173.487 174.600 -0.009 0.000 1.149 129 S CA -1.198 57.010 58.200 0.013 0.000 0.842 129 S CB 1.078 64.291 63.200 0.021 0.000 1.160 129 S HN 0.425 nan 8.310 nan 0.000 0.487 130 R N 0.216 120.710 120.500 -0.010 0.000 2.599 130 R HA 0.743 5.071 4.340 -0.020 0.000 0.295 130 R C -1.322 174.961 176.300 -0.028 0.000 0.963 130 R CA -0.753 55.336 56.100 -0.017 0.000 0.883 130 R CB 1.663 31.970 30.300 0.012 0.000 1.171 130 R HN 0.610 nan 8.270 nan 0.000 0.450 131 E N 2.591 122.757 120.200 -0.056 0.000 2.293 131 E HA 0.308 4.645 4.350 -0.020 0.000 0.270 131 E C -0.284 176.289 176.600 -0.046 0.000 0.879 131 E CA -0.931 55.433 56.400 -0.059 0.000 0.756 131 E CB 2.201 31.840 29.700 -0.103 0.000 1.208 131 E HN 0.371 nan 8.360 nan 0.000 0.428 132 I N 2.618 123.169 120.570 -0.031 0.000 2.581 132 I HA 0.060 4.217 4.170 -0.020 0.000 0.285 132 I C 0.720 176.810 176.117 -0.045 0.000 1.129 132 I CA 0.703 61.994 61.300 -0.015 0.000 1.397 132 I CB -1.196 36.799 38.000 -0.009 0.000 1.399 132 I HN 0.526 nan 8.210 nan 0.000 0.537 133 S N 5.521 121.206 115.700 -0.024 0.000 2.683 133 S HA 0.678 5.135 4.470 -0.020 0.000 0.269 133 S C -0.684 173.926 174.600 0.017 0.000 1.165 133 S CA -0.988 57.188 58.200 -0.039 0.000 0.840 133 S CB 1.676 64.826 63.200 -0.084 0.000 1.169 133 S HN 0.383 nan 8.310 nan 0.000 0.490 134 V N -1.098 118.844 119.914 0.048 0.000 2.732 134 V HA 0.963 5.071 4.120 -0.020 0.000 0.310 134 V C -0.261 175.893 176.094 0.101 0.000 1.053 134 V CA -0.809 61.545 62.300 0.090 0.000 0.957 134 V CB 1.379 33.282 31.823 0.133 0.000 1.018 134 V HN 1.258 nan 8.190 nan 0.000 0.452 135 R N 2.105 122.662 120.500 0.096 0.000 2.536 135 R HA 0.484 4.811 4.340 -0.020 0.000 0.269 135 R C -2.449 173.933 176.300 0.137 0.000 1.113 135 R CA -0.616 55.544 56.100 0.101 0.000 0.948 135 R CB 2.038 32.345 30.300 0.012 0.000 1.237 135 R HN 0.925 nan 8.270 nan 0.000 0.441 136 Y N 3.210 123.548 120.300 0.064 0.000 2.409 136 Y HA 0.488 5.026 4.550 -0.020 0.000 0.339 136 Y C -1.316 174.615 175.900 0.052 0.000 1.033 136 Y CA -0.648 57.493 58.100 0.069 0.000 1.094 136 Y CB 1.801 40.320 38.460 0.098 0.000 1.210 136 Y HN 0.587 nan 8.280 nan 0.000 0.456 137 D N 4.272 124.105 120.400 -0.945 0.000 2.542 137 D HA 0.172 4.800 4.640 -0.020 0.000 0.252 137 D C -1.035 174.645 176.300 -1.033 0.000 1.222 137 D CA -0.321 53.244 54.000 -0.725 0.000 0.895 137 D CB 1.736 42.317 40.800 -0.365 0.000 1.207 137 D HN 0.585 nan 8.370 nan 0.000 0.558 138 S N 1.815 117.063 115.700 -0.753 0.000 2.586 138 S HA 0.582 5.040 4.470 -0.020 0.000 0.274 138 S C -2.337 172.202 174.600 -0.102 0.000 1.281 138 S CA -1.018 57.026 58.200 -0.259 0.000 1.035 138 S CB 1.521 64.836 63.200 0.191 0.000 0.962 138 S HN 0.062 nan 8.310 nan 0.000 0.512 139 P HA 0.080 nan 4.420 nan 0.000 0.273 139 P C -0.897 176.443 177.300 0.066 0.000 1.252 139 P CA -0.494 62.603 63.100 -0.005 0.000 0.809 139 P CB 0.243 31.955 31.700 0.020 0.000 1.017 140 V N 1.445 121.397 119.914 0.063 0.000 2.320 140 V HA 0.181 4.289 4.120 -0.020 0.000 0.265 140 V C -0.279 175.930 176.094 0.192 0.000 1.048 140 V CA -0.001 62.353 62.300 0.090 0.000 0.865 140 V CB -0.807 31.009 31.823 -0.011 0.000 1.043 140 V HN 0.323 nan 8.190 nan 0.000 0.474 141 F N 5.242 125.258 119.950 0.109 0.000 2.332 141 F HA 0.680 5.196 4.527 -0.018 0.000 0.368 141 F C 0.742 176.662 175.800 0.201 0.000 1.110 141 F CA -0.490 57.590 58.000 0.134 0.000 1.087 141 F CB 0.806 39.894 39.000 0.147 0.000 1.235 141 F HN 0.742 nan 8.300 nan 0.000 0.470 142 A N 3.954 126.564 122.820 -0.350 0.000 2.872 142 A HA 0.096 4.404 4.320 -0.020 0.000 0.273 142 A C 1.667 179.129 177.584 -0.205 0.000 1.442 142 A CA 1.262 53.100 52.037 -0.332 0.000 0.801 142 A CB -2.103 16.602 19.000 -0.491 0.000 1.031 142 A HN 2.513 nan 8.150 nan 0.000 0.582 143 G N -3.563 105.096 108.800 -0.236 0.000 2.234 143 G HA2 -0.165 3.783 3.960 -0.020 0.000 0.235 143 G HA3 -0.165 3.783 3.960 -0.020 0.000 0.235 143 G C 0.026 174.700 174.900 -0.376 0.000 0.997 143 G CA 0.403 45.210 45.100 -0.488 0.000 0.623 143 G HN 1.367 nan 8.290 nan 0.000 0.514 144 F N 2.371 122.395 119.950 0.123 0.000 2.385 144 F HA 0.655 5.171 4.527 -0.018 0.000 0.336 144 F C 0.855 176.735 175.800 0.132 0.000 1.100 144 F CA -0.282 57.840 58.000 0.205 0.000 1.116 144 F CB 2.045 41.193 39.000 0.246 0.000 1.166 144 F HN 0.377 nan 8.300 nan 0.000 0.511 145 S N 0.775 116.669 115.700 0.324 0.000 2.533 145 S HA 0.890 5.348 4.470 -0.020 0.000 0.271 145 S C -0.710 173.998 174.600 0.180 0.000 1.143 145 S CA -0.849 57.457 58.200 0.176 0.000 0.891 145 S CB 1.563 64.790 63.200 0.046 0.000 1.105 145 S HN 0.971 nan 8.310 nan 0.000 0.468 146 G N 0.445 109.323 108.800 0.129 0.000 2.605 146 G HA2 0.734 4.682 3.960 -0.020 0.000 0.296 146 G HA3 0.734 4.682 3.960 -0.020 0.000 0.296 146 G C -1.359 173.578 174.900 0.062 0.000 1.304 146 G CA -0.960 44.221 45.100 0.135 0.000 0.941 146 G HN 0.935 nan 8.290 nan 0.000 0.475 147 S N -1.001 114.763 115.700 0.107 0.000 2.619 147 S HA 0.596 5.054 4.470 -0.020 0.000 0.280 147 S C -1.239 173.466 174.600 0.176 0.000 1.150 147 S CA -0.584 57.664 58.200 0.080 0.000 0.978 147 S CB 1.795 65.018 63.200 0.039 0.000 1.041 147 S HN 0.935 nan 8.310 nan 0.000 0.485 148 V N 3.491 123.545 119.914 0.233 0.000 2.531 148 V HA 0.715 4.823 4.120 -0.020 0.000 0.301 148 V C -1.052 175.201 176.094 0.266 0.000 1.034 148 V CA -0.181 62.282 62.300 0.273 0.000 0.865 148 V CB 1.610 33.611 31.823 0.297 0.000 0.995 148 V HN 0.954 nan 8.190 nan 0.000 0.424 149 Q N 5.206 125.177 119.800 0.286 0.000 2.345 149 Q HA 0.508 4.836 4.340 -0.020 0.000 0.275 149 Q C -2.376 173.835 176.000 0.353 0.000 1.063 149 Q CA -0.703 55.256 55.803 0.260 0.000 0.819 149 Q CB 2.684 31.514 28.738 0.154 0.000 1.356 149 Q HN 0.865 nan 8.270 nan 0.000 0.418 150 Y N 2.359 122.712 120.300 0.089 0.000 2.442 150 Y HA 0.602 5.140 4.550 -0.021 0.000 0.344 150 Y C -1.755 174.118 175.900 -0.045 0.000 0.976 150 Y CA -0.792 57.285 58.100 -0.039 0.000 1.040 150 Y CB 1.884 40.251 38.460 -0.154 0.000 1.228 150 Y HN 0.401 nan 8.280 nan 0.000 0.451 151 V N 8.101 127.567 119.914 -0.747 0.000 2.313 151 V HA 0.351 4.459 4.120 -0.020 0.000 0.278 151 V C -2.232 173.287 176.094 -0.959 0.000 1.017 151 V CA -2.157 59.775 62.300 -0.614 0.000 0.823 151 V CB 0.929 32.597 31.823 -0.258 0.000 1.010 151 V HN 0.715 nan 8.190 nan 0.000 0.443 152 P HA -0.002 nan 4.420 nan 0.000 0.269 152 P C 0.824 177.993 177.300 -0.218 0.000 1.205 152 P CA 0.208 63.053 63.100 -0.425 0.000 0.780 152 P CB 0.694 32.309 31.700 -0.142 0.000 0.858 153 R N 1.803 122.271 120.500 -0.054 0.000 2.115 153 R HA -0.114 4.214 4.340 -0.020 0.000 0.226 153 R C 0.550 176.865 176.300 0.025 0.000 1.100 153 R CA 1.500 57.605 56.100 0.008 0.000 0.980 153 R CB -0.206 30.124 30.300 0.050 0.000 0.875 153 R HN 0.406 nan 8.270 nan 0.000 0.445 154 D N -0.293 120.119 120.400 0.020 0.000 2.339 154 D HA 0.008 4.636 4.640 -0.020 0.000 0.217 154 D C 0.607 176.881 176.300 -0.043 0.000 1.050 154 D CA 0.275 54.270 54.000 -0.009 0.000 0.856 154 D CB 0.225 41.009 40.800 -0.027 0.000 0.922 154 D HN 0.256 nan 8.370 nan 0.000 0.518 155 N N 0.024 118.691 118.700 -0.055 0.000 2.414 155 N HA 0.062 4.790 4.740 -0.020 0.000 0.177 155 N C 1.444 176.920 175.510 -0.056 0.000 1.062 155 N CA 0.175 53.190 53.050 -0.059 0.000 0.890 155 N CB 0.711 39.151 38.487 -0.079 0.000 1.070 155 N HN 0.026 nan 8.380 nan 0.000 0.454 156 A N 0.206 122.989 122.820 -0.062 0.000 2.178 156 A HA 0.073 4.381 4.320 -0.020 0.000 0.211 156 A C 0.550 178.117 177.584 -0.028 0.000 1.157 156 A CA 0.533 52.542 52.037 -0.046 0.000 0.780 156 A CB 0.069 19.039 19.000 -0.050 0.000 0.828 156 A HN 0.173 nan 8.150 nan 0.000 0.476 157 N N -0.546 118.138 118.700 -0.026 0.000 2.655 157 N HA 0.048 4.776 4.740 -0.020 0.000 0.277 157 N C -0.704 174.784 175.510 -0.038 0.000 1.177 157 N CA -0.218 52.818 53.050 -0.023 0.000 0.882 157 N CB 1.217 39.701 38.487 -0.006 0.000 1.481 157 N HN 0.113 nan 8.380 nan 0.000 0.547 158 D N 2.513 122.885 120.400 -0.046 0.000 2.201 158 D HA -0.019 4.609 4.640 -0.020 0.000 0.209 158 D C 1.263 177.513 176.300 -0.083 0.000 0.961 158 D CA 0.756 54.716 54.000 -0.068 0.000 0.861 158 D CB 0.642 41.413 40.800 -0.048 0.000 0.997 158 D HN 0.285 nan 8.370 nan 0.000 0.486 159 V N 1.161 121.043 119.914 -0.053 0.000 2.370 159 V HA -0.249 3.859 4.120 -0.020 0.000 0.252 159 V C 1.787 177.842 176.094 -0.065 0.000 1.068 159 V CA 2.103 64.376 62.300 -0.044 0.000 1.061 159 V CB -0.553 31.253 31.823 -0.028 0.000 0.656 159 V HN 0.127 nan 8.190 nan 0.000 0.455 160 D N -1.094 119.258 120.400 -0.080 0.000 2.319 160 D HA 0.019 4.647 4.640 -0.020 0.000 0.230 160 D C 1.927 178.072 176.300 -0.259 0.000 1.094 160 D CA 0.144 54.080 54.000 -0.106 0.000 0.856 160 D CB -0.086 40.693 40.800 -0.035 0.000 0.915 160 D HN 0.303 nan 8.370 nan 0.000 0.517 161 K N -0.662 119.552 120.400 -0.311 0.000 2.034 161 K HA -0.224 4.084 4.320 -0.020 0.000 0.214 161 K C 0.869 177.012 176.600 -0.763 0.000 1.051 161 K CA 1.456 57.411 56.287 -0.553 0.000 0.931 161 K CB -0.063 31.997 32.500 -0.735 0.000 0.715 161 K HN 0.325 nan 8.250 nan 0.000 0.446 162 Y N -0.343 119.811 120.300 -0.243 0.000 2.481 162 Y HA 0.147 4.685 4.550 -0.020 0.000 0.258 162 Y C 0.032 175.808 175.900 -0.206 0.000 1.103 162 Y CA 0.248 58.226 58.100 -0.202 0.000 1.287 162 Y CB 0.603 39.005 38.460 -0.098 0.000 1.108 162 Y HN -0.212 nan 8.280 nan 0.000 0.529 163 K N 1.107 121.446 120.400 -0.102 0.000 2.530 163 K HA 0.219 4.527 4.320 -0.020 0.000 0.230 163 K C -1.201 175.336 176.600 -0.104 0.000 1.002 163 K CA -0.408 55.846 56.287 -0.055 0.000 1.014 163 K CB 0.478 32.974 32.500 -0.006 0.000 1.286 163 K HN 0.084 nan 8.250 nan 0.000 0.480 164 H N 2.683 121.767 119.070 0.023 0.000 3.291 164 H HA -0.006 4.538 4.556 -0.020 0.000 0.256 164 H C 1.075 176.401 175.328 -0.004 0.000 1.315 164 H CA 0.538 56.587 56.048 0.003 0.000 1.521 164 H CB 0.268 30.036 29.762 0.011 0.000 1.621 164 H HN 0.671 nan 8.280 nan 0.000 0.498 165 T N -0.534 114.064 114.554 0.073 0.000 2.975 165 T HA 0.129 4.467 4.350 -0.020 0.000 0.257 165 T C 0.717 175.416 174.700 -0.002 0.000 1.003 165 T CA -0.297 61.821 62.100 0.030 0.000 0.932 165 T CB 0.895 69.770 68.868 0.012 0.000 1.087 165 T HN 0.092 nan 8.240 nan 0.000 0.512 166 K N 2.390 122.790 120.400 0.000 0.000 2.182 166 K HA 0.577 4.885 4.320 -0.020 0.000 0.262 166 K C -0.348 176.209 176.600 -0.073 0.000 0.957 166 K CA -0.371 55.889 56.287 -0.045 0.000 0.842 166 K CB 2.004 34.487 32.500 -0.030 0.000 1.099 166 K HN 0.181 nan 8.250 nan 0.000 0.438 167 S N 1.104 116.680 115.700 -0.206 0.000 2.552 167 S HA -0.053 4.405 4.470 -0.020 0.000 0.289 167 S C 0.494 175.027 174.600 -0.111 0.000 1.304 167 S CA 0.022 58.028 58.200 -0.325 0.000 1.063 167 S CB 0.541 63.107 63.200 -1.057 0.000 0.848 167 S HN 0.563 nan 8.310 nan 0.000 0.499 168 S N 1.239 116.945 115.700 0.011 0.000 2.563 168 S HA 0.057 4.515 4.470 -0.020 0.000 0.294 168 S C 0.763 175.448 174.600 0.142 0.000 1.279 168 S CA -0.210 58.041 58.200 0.085 0.000 1.069 168 S CB 0.161 63.422 63.200 0.102 0.000 0.828 168 S HN 0.560 nan 8.310 nan 0.000 0.497 169 R N 1.996 122.546 120.500 0.084 0.000 2.507 169 R HA 0.184 4.512 4.340 -0.020 0.000 0.298 169 R C 0.208 176.530 176.300 0.035 0.000 0.999 169 R CA -0.117 56.026 56.100 0.072 0.000 1.082 169 R CB 0.127 30.447 30.300 0.032 0.000 1.246 169 R HN 0.843 nan 8.270 nan 0.000 0.553 170 E N 0.241 120.465 120.200 0.041 0.000 2.398 170 E HA 0.201 4.539 4.350 -0.020 0.000 0.263 170 E C -0.554 176.050 176.600 0.007 0.000 1.046 170 E CA -0.127 56.245 56.400 -0.045 0.000 0.908 170 E CB 0.908 30.630 29.700 0.038 0.000 0.963 170 E HN 0.086 nan 8.360 nan 0.000 0.431 171 S N 1.800 117.434 115.700 -0.110 0.000 2.564 171 S HA 0.501 4.959 4.470 -0.020 0.000 0.274 171 S C -1.400 173.178 174.600 -0.035 0.000 1.124 171 S CA -0.987 57.222 58.200 0.016 0.000 0.869 171 S CB 0.684 63.910 63.200 0.045 0.000 1.105 171 S HN 0.497 nan 8.310 nan 0.000 0.472 172 Y N 0.132 120.491 120.300 0.099 0.000 2.409 172 Y HA 0.652 5.189 4.550 -0.021 0.000 0.339 172 Y C -0.066 175.734 175.900 -0.166 0.000 1.033 172 Y CA -0.606 57.600 58.100 0.177 0.000 1.094 172 Y CB 1.569 40.163 38.460 0.224 0.000 1.210 172 Y HN 0.798 nan 8.280 nan 0.000 0.456 173 H N 0.596 119.843 119.070 0.294 0.000 2.679 173 H HA 0.857 5.400 4.556 -0.021 0.000 0.360 173 H C -1.043 174.398 175.328 0.188 0.000 1.105 173 H CA -0.941 55.218 56.048 0.185 0.000 1.196 173 H CB 1.791 31.619 29.762 0.110 0.000 1.636 173 H HN 0.808 nan 8.280 nan 0.000 0.531 174 A N 1.726 124.694 122.820 0.247 0.000 2.587 174 A HA 0.873 5.181 4.320 -0.020 0.000 0.293 174 A C -0.691 177.008 177.584 0.192 0.000 1.087 174 A CA -0.251 51.926 52.037 0.235 0.000 0.692 174 A CB 1.788 20.943 19.000 0.258 0.000 1.291 174 A HN 0.941 nan 8.150 nan 0.000 0.407 175 G N -0.566 108.359 108.800 0.208 0.000 2.720 175 G HA2 0.659 4.607 3.960 -0.020 0.000 0.295 175 G HA3 0.659 4.607 3.960 -0.020 0.000 0.295 175 G C -2.195 172.861 174.900 0.260 0.000 1.437 175 G CA -0.433 44.787 45.100 0.199 0.000 0.886 175 G HN 1.371 nan 8.290 nan 0.000 0.509 176 L N 0.347 121.769 121.223 0.333 0.000 2.381 176 L HA 0.916 5.244 4.340 -0.020 0.000 0.268 176 L C -0.546 176.550 176.870 0.376 0.000 0.997 176 L CA -0.964 54.073 54.840 0.328 0.000 0.818 176 L CB 2.192 44.445 42.059 0.323 0.000 1.310 176 L HN 0.609 nan 8.230 nan 0.000 0.416 177 K N 3.287 123.920 120.400 0.387 0.000 2.482 177 K HA 0.438 4.746 4.320 -0.020 0.000 0.251 177 K C -2.254 174.598 176.600 0.421 0.000 0.936 177 K CA -0.609 55.940 56.287 0.435 0.000 0.791 177 K CB 1.535 34.159 32.500 0.207 0.000 1.213 177 K HN 0.586 nan 8.250 nan 0.000 0.428 178 Y N 2.361 122.872 120.300 0.352 0.000 2.376 178 Y HA 0.399 4.935 4.550 -0.025 0.000 0.340 178 Y C -1.358 174.618 175.900 0.126 0.000 0.965 178 Y CA -0.623 57.506 58.100 0.049 0.000 1.078 178 Y CB 1.772 40.198 38.460 -0.057 0.000 1.193 178 Y HN 0.727 nan 8.280 nan 0.000 0.452 179 E N 5.136 124.839 120.200 -0.827 0.000 2.272 179 E HA 0.380 4.718 4.350 -0.020 0.000 0.269 179 E C -1.957 174.209 176.600 -0.723 0.000 0.877 179 E CA -0.779 55.289 56.400 -0.553 0.000 0.755 179 E CB 1.281 30.712 29.700 -0.449 0.000 1.192 179 E HN 0.642 nan 8.360 nan 0.000 0.422 180 N N 2.597 121.096 118.700 -0.334 0.000 2.578 180 N HA 0.218 4.945 4.740 -0.020 0.000 0.282 180 N C -1.120 174.442 175.510 0.087 0.000 1.119 180 N CA 0.473 53.416 53.050 -0.177 0.000 0.948 180 N CB 1.653 40.063 38.487 -0.128 0.000 1.546 180 N HN 0.738 nan 8.380 nan 0.000 0.525 181 A N 2.341 125.193 122.820 0.053 0.000 2.665 181 A HA -0.000 4.308 4.320 -0.020 0.000 0.301 181 A C 1.434 179.144 177.584 0.211 0.000 1.509 181 A CA 2.355 54.477 52.037 0.142 0.000 0.789 181 A CB -2.051 17.073 19.000 0.207 0.000 1.024 181 A HN 2.088 nan 8.150 nan 0.000 0.460 182 G N -3.684 105.109 108.800 -0.012 0.000 2.176 182 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.253 182 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.253 182 G C -0.022 174.657 174.900 -0.368 0.000 0.979 182 G CA 0.390 45.264 45.100 -0.377 0.000 0.641 182 G HN 1.290 nan 8.290 nan 0.000 0.530 183 F N 0.209 120.207 119.950 0.081 0.000 2.420 183 F HA 0.778 5.269 4.527 -0.060 0.000 0.342 183 F C 0.002 175.912 175.800 0.182 0.000 1.113 183 F CA -1.148 56.968 58.000 0.193 0.000 1.059 183 F CB 1.626 40.757 39.000 0.219 0.000 1.128 183 F HN 0.111 nan 8.300 nan 0.000 0.475 184 F N 2.153 122.194 119.950 0.152 0.000 2.615 184 F HA 0.775 5.289 4.527 -0.022 0.000 0.312 184 F C -0.975 174.909 175.800 0.140 0.000 1.119 184 F CA -1.397 56.659 58.000 0.093 0.000 0.979 184 F CB 1.626 40.622 39.000 -0.006 0.000 1.266 184 F HN 0.500 nan 8.300 nan 0.000 0.444 185 G N 4.727 113.527 108.800 -0.001 0.000 2.638 185 G HA2 0.598 4.546 3.960 -0.020 0.000 0.302 185 G HA3 0.598 4.546 3.960 -0.020 0.000 0.302 185 G C -2.261 172.656 174.900 0.027 0.000 1.365 185 G CA -0.804 44.165 45.100 -0.218 0.000 0.987 185 G HN 0.953 nan 8.290 nan 0.000 0.495 186 Q N 0.247 120.009 119.800 -0.062 0.000 2.391 186 Q HA 0.590 4.918 4.340 -0.020 0.000 0.279 186 Q C -2.161 173.968 176.000 0.216 0.000 1.028 186 Q CA -1.171 54.787 55.803 0.257 0.000 0.836 186 Q CB 2.418 31.426 28.738 0.451 0.000 1.414 186 Q HN 0.630 nan 8.270 nan 0.000 0.397 187 Y N 1.241 121.644 120.300 0.171 0.000 2.377 187 Y HA 0.827 5.364 4.550 -0.022 0.000 0.339 187 Y C -1.645 174.345 175.900 0.150 0.000 1.011 187 Y CA -0.430 57.758 58.100 0.145 0.000 1.093 187 Y CB 2.072 40.618 38.460 0.143 0.000 1.201 187 Y HN 0.960 nan 8.280 nan 0.000 0.455 188 A N 3.608 125.936 122.820 -0.820 0.000 2.520 188 A HA 0.888 5.196 4.320 -0.020 0.000 0.298 188 A C -0.828 176.294 177.584 -0.771 0.000 1.051 188 A CA -0.077 51.613 52.037 -0.579 0.000 0.690 188 A CB 1.301 20.197 19.000 -0.172 0.000 1.281 188 A HN 1.484 nan 8.150 nan 0.000 0.402 189 G N -0.274 108.238 108.800 -0.481 0.000 2.550 189 G HA2 0.812 4.759 3.960 -0.020 0.000 0.293 189 G HA3 0.812 4.759 3.960 -0.020 0.000 0.293 189 G C -0.845 173.977 174.900 -0.132 0.000 1.402 189 G CA 0.265 45.163 45.100 -0.336 0.000 0.784 189 G HN 2.073 nan 8.290 nan 0.000 0.482 190 S N -1.385 114.203 115.700 -0.187 0.000 2.550 190 S HA 0.806 5.264 4.470 -0.020 0.000 0.270 190 S C -1.705 172.811 174.600 -0.140 0.000 1.145 190 S CA -0.768 57.301 58.200 -0.219 0.000 0.852 190 S CB 2.166 65.165 63.200 -0.335 0.000 1.119 190 S HN 1.653 nan 8.310 nan 0.000 0.465 191 F N 1.188 121.015 119.950 -0.204 0.000 2.578 191 F HA 0.825 5.339 4.527 -0.021 0.000 0.311 191 F C -1.021 174.803 175.800 0.040 0.000 1.094 191 F CA -0.307 57.641 58.000 -0.088 0.000 0.923 191 F CB 1.969 40.951 39.000 -0.029 0.000 1.230 191 F HN 1.125 nan 8.300 nan 0.000 0.450 192 A N 5.355 127.682 122.820 -0.822 0.000 2.414 192 A HA 0.469 4.777 4.320 -0.020 0.000 0.286 192 A C 0.167 177.282 177.584 -0.782 0.000 1.073 192 A CA -0.648 51.107 52.037 -0.470 0.000 0.727 192 A CB 1.550 20.507 19.000 -0.072 0.000 1.215 192 A HN 0.824 nan 8.150 nan 0.000 0.430 193 K N 1.380 121.459 120.400 -0.534 0.000 2.103 193 K HA -0.051 4.257 4.320 -0.020 0.000 0.207 193 K C -0.522 175.687 176.600 -0.652 0.000 1.048 193 K CA 1.976 57.967 56.287 -0.493 0.000 0.930 193 K CB -0.295 32.125 32.500 -0.135 0.000 0.716 193 K HN 0.694 nan 8.250 nan 0.000 0.444 194 Y N -1.502 118.757 120.300 -0.069 0.000 2.470 194 Y HA 0.617 5.155 4.550 -0.020 0.000 0.341 194 Y C -0.383 175.492 175.900 -0.042 0.000 1.021 194 Y CA -0.707 57.374 58.100 -0.030 0.000 1.025 194 Y CB 2.451 40.910 38.460 -0.001 0.000 1.266 194 Y HN 0.015 nan 8.280 nan 0.000 0.448 195 A N 1.644 124.524 122.820 0.100 0.000 2.581 195 A HA 0.785 5.093 4.320 -0.020 0.000 0.290 195 A C -2.118 175.428 177.584 -0.064 0.000 1.119 195 A CA -0.961 51.063 52.037 -0.022 0.000 0.670 195 A CB 1.670 20.594 19.000 -0.128 0.000 1.280 195 A HN 0.670 nan 8.150 nan 0.000 0.425 196 D N -0.356 119.971 120.400 -0.120 0.000 2.646 196 D HA 0.649 5.277 4.640 -0.020 0.000 0.245 196 D C -1.208 174.996 176.300 -0.160 0.000 1.099 196 D CA -0.225 53.714 54.000 -0.102 0.000 0.849 196 D CB 1.844 42.605 40.800 -0.064 0.000 1.448 196 D HN 0.256 nan 8.370 nan 0.000 0.489 197 L N 2.180 123.335 121.223 -0.115 0.000 2.370 197 L HA 0.493 4.821 4.340 -0.020 0.000 0.266 197 L C -0.167 176.707 176.870 0.007 0.000 1.002 197 L CA -0.951 53.825 54.840 -0.107 0.000 0.818 197 L CB 1.577 43.547 42.059 -0.150 0.000 1.325 197 L HN 0.488 nan 8.230 nan 0.000 0.418 198 N N -1.541 117.166 118.700 0.011 0.000 2.491 198 N HA 0.243 4.971 4.740 -0.020 0.000 0.279 198 N C 0.803 176.392 175.510 0.132 0.000 1.236 198 N CA -0.015 53.072 53.050 0.062 0.000 0.982 198 N CB -0.150 38.344 38.487 0.012 0.000 1.194 198 N HN 0.622 nan 8.380 nan 0.000 0.582 199 T N -4.722 109.927 114.554 0.159 0.000 3.077 199 T HA -0.066 4.272 4.350 -0.020 0.000 0.269 199 T C 0.042 174.835 174.700 0.155 0.000 1.146 199 T CA 0.867 63.059 62.100 0.154 0.000 1.091 199 T CB -0.409 68.533 68.868 0.123 0.000 0.892 199 T HN 0.430 nan 8.240 nan 0.000 0.533 200 D N 1.059 121.517 120.400 0.096 0.000 2.358 200 D HA 0.490 5.117 4.640 -0.020 0.000 0.224 200 D C 1.349 177.710 176.300 0.102 0.000 1.123 200 D CA 0.538 54.588 54.000 0.083 0.000 0.833 200 D CB 0.129 40.937 40.800 0.013 0.000 0.946 200 D HN 0.506 nan 8.370 nan 0.000 0.505 201 A N 0.594 123.473 122.820 0.098 0.000 2.861 201 A HA -0.292 4.016 4.320 -0.020 0.000 0.261 201 A C 0.412 178.010 177.584 0.023 0.000 1.351 201 A CA 1.024 53.085 52.037 0.040 0.000 0.904 201 A CB -2.052 16.987 19.000 0.065 0.000 1.076 201 A HN 0.372 nan 8.150 nan 0.000 0.729 202 E N -0.754 119.451 120.200 0.008 0.000 2.277 202 E HA 0.475 4.813 4.350 -0.020 0.000 0.274 202 E C 0.332 176.901 176.600 -0.052 0.000 1.022 202 E CA -0.866 55.533 56.400 -0.003 0.000 0.853 202 E CB 0.806 30.506 29.700 -0.001 0.000 1.086 202 E HN 0.428 nan 8.360 nan 0.000 0.397 203 R N 1.540 122.006 120.500 -0.057 0.000 2.298 203 R HA 0.234 4.562 4.340 -0.020 0.000 0.310 203 R C -0.441 175.822 176.300 -0.062 0.000 1.068 203 R CA -0.321 55.714 56.100 -0.109 0.000 0.957 203 R CB 0.602 30.850 30.300 -0.087 0.000 1.003 203 R HN 0.355 nan 8.270 nan 0.000 0.454 204 V N 0.493 120.363 119.914 -0.073 0.000 3.046 204 V HA 0.795 4.903 4.120 -0.020 0.000 0.316 204 V C -0.066 175.999 176.094 -0.049 0.000 1.104 204 V CA -1.279 60.990 62.300 -0.051 0.000 1.006 204 V CB 1.726 33.518 31.823 -0.052 0.000 1.058 204 V HN 0.855 nan 8.190 nan 0.000 0.440 205 A N 1.995 124.793 122.820 -0.037 0.000 2.498 205 A HA 0.549 4.857 4.320 -0.020 0.000 0.239 205 A C 0.385 177.947 177.584 -0.037 0.000 1.068 205 A CA -0.118 51.899 52.037 -0.032 0.000 0.766 205 A CB -0.095 18.890 19.000 -0.026 0.000 1.003 205 A HN 1.542 nan 8.150 nan 0.000 0.497 206 V N 3.365 123.260 119.914 -0.032 0.000 2.928 206 V HA -0.063 4.045 4.120 -0.020 0.000 0.307 206 V C 0.839 176.913 176.094 -0.035 0.000 1.105 206 V CA 0.784 63.065 62.300 -0.032 0.000 1.223 206 V CB -0.393 31.415 31.823 -0.024 0.000 0.930 206 V HN 1.068 nan 8.190 nan 0.000 0.499 207 N N 0.894 119.570 118.700 -0.039 0.000 2.776 207 N HA -0.149 4.578 4.740 -0.020 0.000 0.249 207 N C 0.289 175.773 175.510 -0.043 0.000 1.111 207 N CA 1.210 54.236 53.050 -0.039 0.000 0.711 207 N CB -1.261 37.208 38.487 -0.030 0.000 1.065 207 N HN 0.852 nan 8.380 nan 0.000 0.556 208 T N -0.161 114.361 114.554 -0.053 0.000 2.904 208 T HA 0.500 4.838 4.350 -0.020 0.000 0.290 208 T C 1.743 176.401 174.700 -0.069 0.000 1.018 208 T CA 0.125 62.193 62.100 -0.055 0.000 1.075 208 T CB 1.648 70.481 68.868 -0.058 0.000 0.986 208 T HN 0.301 nan 8.240 nan 0.000 0.523 209 A N 3.297 126.080 122.820 -0.062 0.000 1.859 209 A HA -0.116 4.192 4.320 -0.020 0.000 0.217 209 A C 0.887 178.411 177.584 -0.100 0.000 1.198 209 A CA 1.454 53.452 52.037 -0.067 0.000 0.629 209 A CB -0.635 18.335 19.000 -0.049 0.000 0.830 209 A HN 0.865 nan 8.150 nan 0.000 0.446 210 N N -0.423 118.206 118.700 -0.118 0.000 2.707 210 N HA 0.578 5.306 4.740 -0.020 0.000 0.235 210 N C -0.950 174.404 175.510 -0.260 0.000 1.028 210 N CA 0.450 53.387 53.050 -0.189 0.000 0.906 210 N CB 1.485 39.910 38.487 -0.104 0.000 1.131 210 N HN 0.547 nan 8.380 nan 0.000 0.509 211 A N 1.733 124.329 122.820 -0.373 0.000 2.455 211 A HA 0.475 4.783 4.320 -0.020 0.000 0.300 211 A C -1.506 175.817 177.584 -0.435 0.000 1.040 211 A CA -0.747 51.103 52.037 -0.312 0.000 0.697 211 A CB 1.029 19.937 19.000 -0.153 0.000 1.265 211 A HN 0.556 nan 8.150 nan 0.000 0.407 212 H N 1.865 120.915 119.070 -0.033 0.000 2.551 212 H HA 0.350 4.894 4.556 -0.020 0.000 0.321 212 H C -2.715 172.606 175.328 -0.012 0.000 1.028 212 H CA -1.596 54.443 56.048 -0.015 0.000 1.215 212 H CB 1.322 31.071 29.762 -0.022 0.000 1.414 212 H HN 0.356 nan 8.280 nan 0.000 0.480 213 P HA -0.007 nan 4.420 nan 0.000 0.271 213 P C -0.242 177.131 177.300 0.121 0.000 1.216 213 P CA -0.149 62.999 63.100 0.080 0.000 0.776 213 P CB 0.952 32.693 31.700 0.068 0.000 0.881 214 V N -0.263 119.716 119.914 0.109 0.000 3.102 214 V HA 0.691 4.799 4.120 -0.020 0.000 0.312 214 V C -0.711 175.466 176.094 0.137 0.000 1.135 214 V CA -1.050 61.327 62.300 0.129 0.000 1.022 214 V CB 2.313 34.196 31.823 0.100 0.000 1.056 214 V HN 0.355 nan 8.190 nan 0.000 0.436 215 K N -0.017 120.433 120.400 0.083 0.000 2.328 215 K HA 0.435 4.742 4.320 -0.020 0.000 0.246 215 K C -0.753 175.799 176.600 -0.080 0.000 0.955 215 K CA -0.316 55.920 56.287 -0.084 0.000 0.817 215 K CB 1.454 33.922 32.500 -0.054 0.000 1.208 215 K HN 0.947 nan 8.250 nan 0.000 0.432 216 D N 2.055 122.329 120.400 -0.211 0.000 2.692 216 D HA -0.269 4.359 4.640 -0.020 0.000 0.233 216 D C -0.990 175.309 176.300 -0.002 0.000 1.172 216 D CA 0.947 54.910 54.000 -0.062 0.000 0.636 216 D CB -1.021 39.879 40.800 0.167 0.000 1.028 216 D HN 0.403 nan 8.370 nan 0.000 0.419 217 Y N 1.810 121.937 120.300 -0.288 0.000 2.531 217 Y HA 0.184 4.722 4.550 -0.020 0.000 0.347 217 Y C 0.611 176.438 175.900 -0.121 0.000 1.024 217 Y CA -0.178 57.829 58.100 -0.155 0.000 1.306 217 Y CB 0.372 38.744 38.460 -0.148 0.000 1.149 217 Y HN 0.130 nan 8.280 nan 0.000 0.527 218 Q N 4.532 124.113 119.800 -0.365 0.000 2.375 218 Q HA 0.778 5.106 4.340 -0.020 0.000 0.271 218 Q C -2.035 173.723 176.000 -0.403 0.000 1.074 218 Q CA -1.211 54.469 55.803 -0.205 0.000 0.808 218 Q CB 2.453 31.384 28.738 0.321 0.000 1.327 218 Q HN 0.397 nan 8.270 nan 0.000 0.441 219 V N 2.186 121.838 119.914 -0.438 0.000 2.531 219 V HA 0.407 4.515 4.120 -0.020 0.000 0.301 219 V C -1.297 174.573 176.094 -0.373 0.000 1.034 219 V CA -0.720 61.391 62.300 -0.315 0.000 0.865 219 V CB 1.510 33.169 31.823 -0.272 0.000 0.995 219 V HN 0.800 nan 8.190 nan 0.000 0.424 220 H N 3.155 122.269 119.070 0.073 0.000 2.538 220 H HA 0.811 5.355 4.556 -0.021 0.000 0.353 220 H C -0.248 175.128 175.328 0.080 0.000 1.109 220 H CA -0.618 55.510 56.048 0.134 0.000 1.192 220 H CB 1.737 31.694 29.762 0.326 0.000 1.555 220 H HN 0.601 nan 8.280 nan 0.000 0.518 221 R N 2.544 123.071 120.500 0.046 0.000 2.522 221 R HA 0.568 4.896 4.340 -0.020 0.000 0.283 221 R C -2.163 174.168 176.300 0.052 0.000 1.074 221 R CA -0.674 55.453 56.100 0.046 0.000 0.925 221 R CB 1.453 31.743 30.300 -0.016 0.000 1.205 221 R HN 0.458 nan 8.270 nan 0.000 0.436 222 V N 4.752 124.743 119.914 0.128 0.000 2.487 222 V HA 0.528 4.636 4.120 -0.020 0.000 0.298 222 V C -0.715 175.416 176.094 0.061 0.000 1.028 222 V CA -0.700 61.682 62.300 0.137 0.000 0.860 222 V CB 1.938 33.868 31.823 0.179 0.000 0.991 222 V HN 0.514 nan 8.190 nan 0.000 0.427 223 V N 3.578 123.489 119.914 -0.005 0.000 2.577 223 V HA 0.923 5.031 4.120 -0.020 0.000 0.303 223 V C 0.039 175.994 176.094 -0.232 0.000 1.042 223 V CA -0.397 61.854 62.300 -0.083 0.000 0.872 223 V CB 1.664 33.437 31.823 -0.083 0.000 0.998 223 V HN 1.038 nan 8.190 nan 0.000 0.423 224 A N 3.011 125.723 122.820 -0.179 0.000 2.469 224 A HA 1.095 5.403 4.320 -0.020 0.000 0.299 224 A C -0.021 177.461 177.584 -0.171 0.000 1.098 224 A CA -0.102 51.809 52.037 -0.209 0.000 0.737 224 A CB 2.239 21.209 19.000 -0.050 0.000 1.312 224 A HN 1.756 nan 8.150 nan 0.000 0.414 225 G N -1.288 107.425 108.800 -0.145 0.000 2.320 225 G HA2 0.474 4.422 3.960 -0.020 0.000 0.296 225 G HA3 0.474 4.422 3.960 -0.020 0.000 0.296 225 G C -2.239 172.590 174.900 -0.117 0.000 1.306 225 G CA -0.430 44.581 45.100 -0.149 0.000 0.836 225 G HN 1.470 nan 8.290 nan 0.000 0.517 226 Y N 0.996 121.072 120.300 -0.373 0.000 2.350 226 Y HA 0.655 5.229 4.550 0.040 0.000 0.338 226 Y C -1.326 174.392 175.900 -0.303 0.000 0.961 226 Y CA -0.983 56.848 58.100 -0.448 0.000 1.100 226 Y CB 2.467 40.543 38.460 -0.640 0.000 1.179 226 Y HN 0.524 nan 8.280 nan 0.000 0.454 227 D N 4.964 124.963 120.400 -0.668 0.000 2.358 227 D HA 0.694 5.322 4.640 -0.020 0.000 0.253 227 D C -1.296 174.698 176.300 -0.509 0.000 1.288 227 D CA 0.137 53.946 54.000 -0.318 0.000 0.950 227 D CB 0.544 41.390 40.800 0.075 0.000 1.197 227 D HN 0.872 nan 8.370 nan 0.000 0.550 228 A N 2.730 125.241 122.820 -0.515 0.000 2.410 228 A HA 0.442 4.750 4.320 -0.020 0.000 0.300 228 A C -0.614 176.892 177.584 -0.131 0.000 1.077 228 A CA -0.726 51.104 52.037 -0.346 0.000 0.610 228 A CB 0.248 18.981 19.000 -0.445 0.000 1.371 228 A HN 0.288 nan 8.150 nan 0.000 0.510 229 N N 1.135 119.800 118.700 -0.059 0.000 2.696 229 N HA -0.206 4.522 4.740 -0.020 0.000 0.254 229 N C -0.311 175.130 175.510 -0.115 0.000 0.988 229 N CA 1.776 54.818 53.050 -0.013 0.000 0.775 229 N CB -0.927 37.626 38.487 0.111 0.000 0.933 229 N HN 0.764 nan 8.380 nan 0.000 0.539 230 D N -2.771 117.485 120.400 -0.240 0.000 3.079 230 D HA -0.216 4.412 4.640 -0.020 0.000 0.214 230 D C -0.118 175.788 176.300 -0.657 0.000 1.145 230 D CA 1.007 54.699 54.000 -0.513 0.000 0.958 230 D CB -0.990 39.354 40.800 -0.760 0.000 1.117 230 D HN 0.501 nan 8.370 nan 0.000 0.416 231 L N 0.193 121.286 121.223 -0.216 0.000 2.365 231 L HA 0.638 4.966 4.340 -0.020 0.000 0.273 231 L C -1.418 175.523 176.870 0.119 0.000 1.000 231 L CA -0.954 53.907 54.840 0.035 0.000 0.819 231 L CB 1.790 44.021 42.059 0.286 0.000 1.284 231 L HN 0.007 nan 8.230 nan 0.000 0.418 232 Y N 4.476 124.783 120.300 0.012 0.000 2.386 232 Y HA 0.693 5.234 4.550 -0.014 0.000 0.334 232 Y C -1.783 174.143 175.900 0.044 0.000 1.002 232 Y CA -0.760 57.333 58.100 -0.011 0.000 1.068 232 Y CB 1.876 40.296 38.460 -0.067 0.000 1.203 232 Y HN 0.515 nan 8.280 nan 0.000 0.443 233 V N 5.525 125.100 119.914 -0.566 0.000 2.686 233 V HA 0.808 4.916 4.120 -0.020 0.000 0.306 233 V C -1.704 174.047 176.094 -0.571 0.000 1.065 233 V CA -0.098 61.980 62.300 -0.370 0.000 0.894 233 V CB 2.029 33.777 31.823 -0.126 0.000 1.004 233 V HN 0.792 nan 8.190 nan 0.000 0.424 234 S N 5.338 120.833 115.700 -0.341 0.000 2.668 234 S HA 0.714 5.172 4.470 -0.020 0.000 0.277 234 S C -1.155 173.422 174.600 -0.039 0.000 1.170 234 S CA -0.145 57.920 58.200 -0.225 0.000 0.994 234 S CB 1.406 64.493 63.200 -0.188 0.000 1.051 234 S HN 1.790 nan 8.310 nan 0.000 0.484 235 V N 2.403 122.301 119.914 -0.028 0.000 2.555 235 V HA 1.052 5.160 4.120 -0.020 0.000 0.302 235 V C -0.008 176.106 176.094 0.033 0.000 1.038 235 V CA -0.633 61.686 62.300 0.031 0.000 0.887 235 V CB 0.922 32.770 31.823 0.041 0.000 0.991 235 V HN 1.180 nan 8.190 nan 0.000 0.434 236 A N 2.927 125.787 122.820 0.067 0.000 2.449 236 A HA 0.991 5.299 4.320 -0.020 0.000 0.302 236 A C -0.045 177.598 177.584 0.097 0.000 1.048 236 A CA -0.140 51.939 52.037 0.071 0.000 0.708 236 A CB 1.769 20.813 19.000 0.073 0.000 1.274 236 A HN 1.815 nan 8.150 nan 0.000 0.410 237 G N 0.054 108.919 108.800 0.109 0.000 2.495 237 G HA2 0.597 4.545 3.960 -0.020 0.000 0.318 237 G HA3 0.597 4.545 3.960 -0.020 0.000 0.318 237 G C -1.037 173.959 174.900 0.160 0.000 1.257 237 G CA -0.388 44.797 45.100 0.142 0.000 0.962 237 G HN 0.823 nan 8.290 nan 0.000 0.483 238 Q N 0.468 120.380 119.800 0.188 0.000 2.284 238 Q HA 0.463 4.791 4.340 -0.020 0.000 0.269 238 Q C -2.245 173.918 176.000 0.272 0.000 1.026 238 Q CA -0.869 55.055 55.803 0.203 0.000 0.831 238 Q CB 2.641 31.463 28.738 0.141 0.000 1.322 238 Q HN 0.607 nan 8.270 nan 0.000 0.419 239 Y N 2.230 122.625 120.300 0.159 0.000 2.393 239 Y HA 0.523 5.060 4.550 -0.020 0.000 0.341 239 Y C -1.347 174.644 175.900 0.151 0.000 0.988 239 Y CA -0.419 57.773 58.100 0.153 0.000 1.078 239 Y CB 1.830 40.373 38.460 0.138 0.000 1.203 239 Y HN 0.628 nan 8.280 nan 0.000 0.453 240 E N 3.880 123.735 120.200 -0.575 0.000 2.292 240 E HA 0.827 5.165 4.350 -0.020 0.000 0.272 240 E C -1.645 174.587 176.600 -0.614 0.000 0.881 240 E CA -1.090 55.044 56.400 -0.442 0.000 0.754 240 E CB 2.115 31.727 29.700 -0.147 0.000 1.201 240 E HN 0.743 nan 8.360 nan 0.000 0.425 241 A N 1.537 124.131 122.820 -0.377 0.000 2.594 241 A HA 0.914 5.222 4.320 -0.020 0.000 0.296 241 A C -1.672 175.939 177.584 0.046 0.000 1.061 241 A CA -0.175 51.761 52.037 -0.169 0.000 0.689 241 A CB 1.714 20.604 19.000 -0.184 0.000 1.280 241 A HN 0.723 nan 8.150 nan 0.000 0.406 242 A N 0.991 123.894 122.820 0.138 0.000 2.601 242 A HA 0.777 5.085 4.320 -0.020 0.000 0.291 242 A C -1.275 176.379 177.584 0.118 0.000 1.075 242 A CA -0.663 51.485 52.037 0.186 0.000 0.671 242 A CB 1.101 20.294 19.000 0.322 0.000 1.277 242 A HN 0.718 nan 8.150 nan 0.000 0.417 243 K N 1.432 121.876 120.400 0.074 0.000 2.185 243 K HA 0.293 4.600 4.320 -0.020 0.000 0.269 243 K C -0.192 176.416 176.600 0.013 0.000 0.987 243 K CA -0.810 55.468 56.287 -0.016 0.000 0.865 243 K CB 1.222 33.724 32.500 0.003 0.000 1.090 243 K HN 0.685 nan 8.250 nan 0.000 0.450 244 N N 2.232 120.864 118.700 -0.114 0.000 2.411 244 N HA -0.106 4.622 4.740 -0.020 0.000 0.265 244 N C -0.450 175.106 175.510 0.076 0.000 1.266 244 N CA 0.695 53.760 53.050 0.025 0.000 0.889 244 N CB 0.449 38.898 38.487 -0.065 0.000 1.069 244 N HN 0.556 nan 8.380 nan 0.000 0.476 245 N N 1.592 120.370 118.700 0.129 0.000 2.238 245 N HA 0.001 4.729 4.740 -0.020 0.000 0.235 245 N C -1.045 174.532 175.510 0.110 0.000 1.209 245 N CA -0.320 52.809 53.050 0.133 0.000 0.879 245 N CB 0.382 38.987 38.487 0.197 0.000 1.136 245 N HN 0.641 nan 8.380 nan 0.000 0.517 246 E N 0.254 120.520 120.200 0.111 0.000 2.089 246 E HA 0.165 4.503 4.350 -0.020 0.000 0.284 246 E C -0.497 176.147 176.600 0.073 0.000 1.023 246 E CA -0.693 55.765 56.400 0.097 0.000 0.819 246 E CB 1.245 31.027 29.700 0.136 0.000 1.076 246 E HN -0.169 nan 8.360 nan 0.000 0.396 247 V N 4.057 124.004 119.914 0.055 0.000 2.583 247 V HA 0.268 4.376 4.120 -0.020 0.000 0.302 247 V C 0.954 177.074 176.094 0.042 0.000 1.033 247 V CA 1.600 63.926 62.300 0.042 0.000 1.194 247 V CB -0.315 31.525 31.823 0.030 0.000 0.879 247 V HN 0.975 nan 8.190 nan 0.000 0.482 248 G N 3.614 112.437 108.800 0.039 0.000 2.351 248 G HA2 0.201 4.149 3.960 -0.020 0.000 0.279 248 G HA3 0.201 4.149 3.960 -0.020 0.000 0.279 248 G C 0.509 175.428 174.900 0.032 0.000 1.297 248 G CA 0.222 45.343 45.100 0.036 0.000 0.886 248 G HN 0.824 nan 8.290 nan 0.000 0.493 249 S N -0.889 114.829 115.700 0.029 0.000 2.402 249 S HA -0.093 4.365 4.470 -0.020 0.000 0.229 249 S C 2.167 176.781 174.600 0.022 0.000 1.021 249 S CA 2.485 60.700 58.200 0.024 0.000 0.974 249 S CB -0.448 62.766 63.200 0.023 0.000 0.800 249 S HN 1.270 nan 8.310 nan 0.000 0.484 250 I N -0.241 120.345 120.570 0.026 0.000 3.875 250 I HA 0.430 4.588 4.170 -0.020 0.000 0.329 250 I C 0.521 176.645 176.117 0.011 0.000 1.295 250 I CA -0.755 60.556 61.300 0.018 0.000 1.129 250 I CB -0.924 37.091 38.000 0.024 0.000 1.008 250 I HN 0.044 nan 8.210 nan 0.000 0.413 251 K N 2.015 122.430 120.400 0.025 0.000 2.527 251 K HA 0.303 4.611 4.320 -0.020 0.000 0.278 251 K C 1.430 178.036 176.600 0.010 0.000 0.981 251 K CA 1.296 57.601 56.287 0.029 0.000 1.009 251 K CB 0.018 32.544 32.500 0.042 0.000 0.895 251 K HN 0.491 nan 8.250 nan 0.000 0.493 252 G N 2.912 111.715 108.800 0.004 0.000 2.336 252 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.233 252 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.233 252 G C -0.224 174.644 174.900 -0.053 0.000 1.053 252 G CA 0.208 45.303 45.100 -0.008 0.000 0.625 252 G HN 0.616 nan 8.290 nan 0.000 0.511 253 K N 0.994 121.342 120.400 -0.087 0.000 2.440 253 K HA 0.298 4.606 4.320 -0.020 0.000 0.270 253 K C 0.389 176.836 176.600 -0.256 0.000 0.980 253 K CA 0.143 56.349 56.287 -0.134 0.000 0.953 253 K CB 0.402 32.830 32.500 -0.119 0.000 0.925 253 K HN 0.027 nan 8.250 nan 0.000 0.497 254 K N 2.570 122.851 120.400 -0.198 0.000 2.205 254 K HA 0.163 4.471 4.320 -0.020 0.000 0.279 254 K C -0.541 175.926 176.600 -0.221 0.000 1.027 254 K CA -0.309 55.864 56.287 -0.190 0.000 0.932 254 K CB 0.780 33.251 32.500 -0.049 0.000 1.032 254 K HN 0.524 nan 8.250 nan 0.000 0.466 255 H N 2.023 121.087 119.070 -0.010 0.000 2.492 255 H HA 0.357 4.901 4.556 -0.020 0.000 0.345 255 H C -0.068 175.225 175.328 -0.060 0.000 1.136 255 H CA -0.522 55.494 56.048 -0.054 0.000 1.202 255 H CB 1.857 31.580 29.762 -0.065 0.000 1.524 255 H HN 0.685 nan 8.280 nan 0.000 0.506 256 E N 1.991 122.213 120.200 0.037 0.000 2.401 256 E HA 0.355 4.693 4.350 -0.020 0.000 0.283 256 E C -1.791 174.785 176.600 -0.040 0.000 1.053 256 E CA -0.863 55.505 56.400 -0.054 0.000 0.842 256 E CB 2.514 32.228 29.700 0.023 0.000 1.222 256 E HN 0.566 nan 8.360 nan 0.000 0.429 257 Q N 1.436 121.191 119.800 -0.074 0.000 2.386 257 Q HA 0.389 4.716 4.340 -0.020 0.000 0.274 257 Q C -1.815 174.259 176.000 0.124 0.000 1.011 257 Q CA -0.531 55.302 55.803 0.050 0.000 0.867 257 Q CB 2.617 31.375 28.738 0.034 0.000 1.409 257 Q HN 0.623 nan 8.270 nan 0.000 0.395 258 T N 3.242 117.960 114.554 0.273 0.000 2.797 258 T HA 0.482 4.820 4.350 -0.020 0.000 0.279 258 T C -1.021 173.856 174.700 0.295 0.000 0.991 258 T CA -0.488 61.839 62.100 0.380 0.000 0.979 258 T CB 1.359 70.529 68.868 0.503 0.000 0.943 258 T HN 0.456 nan 8.240 nan 0.000 0.444 259 Q N 1.604 121.526 119.800 0.204 0.000 2.375 259 Q HA 0.726 5.054 4.340 -0.020 0.000 0.271 259 Q C -1.001 175.043 176.000 0.074 0.000 1.074 259 Q CA -1.061 54.778 55.803 0.061 0.000 0.808 259 Q CB 2.754 31.555 28.738 0.105 0.000 1.327 259 Q HN 0.608 nan 8.270 nan 0.000 0.441 260 V N -1.837 118.057 119.914 -0.032 0.000 2.823 260 V HA 1.035 5.142 4.120 -0.020 0.000 0.312 260 V C -0.992 175.102 176.094 0.001 0.000 1.072 260 V CA -0.909 61.415 62.300 0.039 0.000 0.937 260 V CB 1.663 33.539 31.823 0.089 0.000 1.013 260 V HN 0.837 nan 8.190 nan 0.000 0.430 261 A N 2.113 124.974 122.820 0.068 0.000 2.455 261 A HA 1.030 5.338 4.320 -0.020 0.000 0.300 261 A C -0.427 177.240 177.584 0.137 0.000 1.040 261 A CA -0.145 51.942 52.037 0.084 0.000 0.697 261 A CB 1.728 20.789 19.000 0.101 0.000 1.265 261 A HN 2.388 nan 8.150 nan 0.000 0.407 262 A N 1.240 124.173 122.820 0.189 0.000 2.414 262 A HA 0.943 5.251 4.320 -0.020 0.000 0.306 262 A C -0.444 177.276 177.584 0.226 0.000 1.054 262 A CA -0.489 51.665 52.037 0.194 0.000 0.724 262 A CB 1.543 20.672 19.000 0.215 0.000 1.267 262 A HN 1.085 nan 8.150 nan 0.000 0.418 263 T N 0.563 115.232 114.554 0.192 0.000 2.956 263 T HA 0.748 5.086 4.350 -0.020 0.000 0.312 263 T C -0.646 174.166 174.700 0.186 0.000 1.151 263 T CA 0.154 62.400 62.100 0.244 0.000 1.024 263 T CB 1.736 70.784 68.868 0.299 0.000 1.140 263 T HN 1.746 nan 8.240 nan 0.000 0.473 264 A N 1.526 124.479 122.820 0.221 0.000 2.539 264 A HA 1.042 5.350 4.320 -0.020 0.000 0.296 264 A C -1.333 176.395 177.584 0.240 0.000 1.073 264 A CA -0.746 51.407 52.037 0.193 0.000 0.700 264 A CB 1.702 20.786 19.000 0.140 0.000 1.296 264 A HN 1.487 nan 8.150 nan 0.000 0.405 265 A N 0.211 123.180 122.820 0.249 0.000 2.577 265 A HA 0.647 4.954 4.320 -0.020 0.000 0.297 265 A C -2.026 175.667 177.584 0.182 0.000 1.060 265 A CA -0.317 51.840 52.037 0.200 0.000 0.697 265 A CB 0.839 19.901 19.000 0.104 0.000 1.281 265 A HN 1.561 nan 8.150 nan 0.000 0.402 266 Y N 1.011 121.315 120.300 0.007 0.000 2.409 266 Y HA 0.664 5.201 4.550 -0.023 0.000 0.343 266 Y C 0.357 176.078 175.900 -0.298 0.000 0.973 266 Y CA -0.606 57.380 58.100 -0.189 0.000 1.064 266 Y CB 1.711 39.968 38.460 -0.339 0.000 1.207 266 Y HN 0.758 nan 8.280 nan 0.000 0.452 267 R N 5.762 125.746 120.500 -0.860 0.000 2.230 267 R HA 0.357 4.685 4.340 -0.020 0.000 0.337 267 R C -1.338 174.603 176.300 -0.599 0.000 1.063 267 R CA -0.212 55.565 56.100 -0.538 0.000 0.935 267 R CB -0.096 29.961 30.300 -0.405 0.000 1.121 267 R HN 0.521 nan 8.270 nan 0.000 0.486 268 F N 1.495 121.459 119.950 0.022 0.000 2.284 268 F HA 0.294 4.810 4.527 -0.020 0.000 0.297 268 F C 2.085 177.896 175.800 0.019 0.000 1.215 268 F CA 0.579 58.635 58.000 0.093 0.000 1.120 268 F CB 0.078 39.161 39.000 0.138 0.000 1.426 268 F HN 0.638 nan 8.300 nan 0.000 0.514 269 G N 0.272 109.175 108.800 0.173 0.000 2.672 269 G HA2 -0.304 3.643 3.960 -0.020 0.000 0.218 269 G HA3 -0.304 3.643 3.960 -0.020 0.000 0.218 269 G C 1.163 176.075 174.900 0.020 0.000 1.238 269 G CA 1.523 46.667 45.100 0.074 0.000 0.791 269 G HN 0.531 nan 8.290 nan 0.000 0.606 270 N N -1.017 117.716 118.700 0.055 0.000 2.159 270 N HA 0.169 4.897 4.740 -0.020 0.000 0.217 270 N C -0.402 175.110 175.510 0.004 0.000 1.223 270 N CA 0.015 53.024 53.050 -0.068 0.000 0.896 270 N CB 1.731 40.106 38.487 -0.187 0.000 1.064 270 N HN 0.153 nan 8.380 nan 0.000 0.518 271 V N 1.131 121.152 119.914 0.179 0.000 2.483 271 V HA 0.461 4.569 4.120 -0.020 0.000 0.295 271 V C 0.022 176.235 176.094 0.199 0.000 1.035 271 V CA -0.308 62.136 62.300 0.240 0.000 0.896 271 V CB 1.873 33.858 31.823 0.269 0.000 0.986 271 V HN -0.042 nan 8.190 nan 0.000 0.447 272 T N 5.878 120.524 114.554 0.153 0.000 3.141 272 T HA 0.336 4.674 4.350 -0.020 0.000 0.377 272 T C -2.592 172.204 174.700 0.159 0.000 1.258 272 T CA -0.892 61.276 62.100 0.113 0.000 1.263 272 T CB 1.213 70.072 68.868 -0.015 0.000 1.066 272 T HN 0.502 nan 8.240 nan 0.000 0.546 273 P HA 0.377 nan 4.420 nan 0.000 0.273 273 P C -0.297 177.131 177.300 0.214 0.000 1.250 273 P CA -0.560 62.691 63.100 0.252 0.000 0.793 273 P CB 1.234 33.115 31.700 0.303 0.000 1.011 274 R N -0.424 120.219 120.500 0.239 0.000 2.634 274 R HA 0.610 4.938 4.340 -0.020 0.000 0.263 274 R C -2.372 174.180 176.300 0.420 0.000 1.060 274 R CA -0.809 55.435 56.100 0.239 0.000 0.898 274 R CB 1.717 32.022 30.300 0.009 0.000 1.253 274 R HN 0.342 nan 8.270 nan 0.000 0.461 275 V N 1.851 122.009 119.914 0.407 0.000 2.971 275 V HA 0.764 4.872 4.120 -0.020 0.000 0.309 275 V C -1.576 174.787 176.094 0.448 0.000 1.130 275 V CA -0.212 62.349 62.300 0.435 0.000 0.964 275 V CB 2.642 34.635 31.823 0.283 0.000 1.029 275 V HN 0.877 nan 8.190 nan 0.000 0.427 276 S N 4.412 120.380 115.700 0.447 0.000 2.540 276 S HA 0.680 5.137 4.470 -0.020 0.000 0.275 276 S C -1.805 172.986 174.600 0.319 0.000 1.123 276 S CA -0.417 58.026 58.200 0.404 0.000 0.907 276 S CB 1.748 65.293 63.200 0.574 0.000 1.081 276 S HN 0.905 nan 8.310 nan 0.000 0.476 277 Y N 1.308 121.700 120.300 0.153 0.000 2.536 277 Y HA 0.793 5.331 4.550 -0.020 0.000 0.347 277 Y C -0.943 175.016 175.900 0.100 0.000 1.000 277 Y CA -0.597 57.565 58.100 0.102 0.000 1.051 277 Y CB 1.407 39.906 38.460 0.066 0.000 1.259 277 Y HN 0.869 nan 8.280 nan 0.000 0.468 278 A N 3.487 125.875 122.820 -0.719 0.000 2.547 278 A HA 0.589 4.896 4.320 -0.020 0.000 0.297 278 A C -2.388 174.632 177.584 -0.940 0.000 1.056 278 A CA -0.465 51.239 52.037 -0.556 0.000 0.688 278 A CB 1.200 20.157 19.000 -0.072 0.000 1.282 278 A HN 0.930 nan 8.150 nan 0.000 0.400 279 H N 0.173 118.661 119.070 -0.971 0.000 2.851 279 H HA 0.675 5.219 4.556 -0.020 0.000 0.372 279 H C -0.229 174.429 175.328 -1.118 0.000 1.158 279 H CA 0.232 55.608 56.048 -1.120 0.000 1.159 279 H CB 2.106 31.395 29.762 -0.788 0.000 1.757 279 H HN 1.050 nan 8.280 nan 0.000 0.546 280 G N 3.713 111.409 108.800 -1.839 0.000 2.728 280 G HA2 0.413 4.361 3.960 -0.020 0.000 0.296 280 G HA3 0.413 4.361 3.960 -0.020 0.000 0.296 280 G C -1.080 173.302 174.900 -0.865 0.000 1.401 280 G CA -0.444 44.099 45.100 -0.930 0.000 1.007 280 G HN 0.327 nan 8.290 nan 0.000 0.527 281 F N 1.113 120.795 119.950 -0.447 0.000 2.535 281 F HA 0.203 4.717 4.527 -0.022 0.000 0.332 281 F C 1.575 177.350 175.800 -0.042 0.000 1.208 281 F CA 0.095 57.983 58.000 -0.186 0.000 1.330 281 F CB 0.772 39.778 39.000 0.010 0.000 1.167 281 F HN 0.231 nan 8.300 nan 0.000 0.597 282 K N 1.289 121.849 120.400 0.268 0.000 2.524 282 K HA 0.288 4.596 4.320 -0.020 0.000 0.279 282 K C -0.232 176.470 176.600 0.170 0.000 0.993 282 K CA -0.007 56.396 56.287 0.194 0.000 1.030 282 K CB 0.141 32.742 32.500 0.168 0.000 0.891 282 K HN 0.638 nan 8.250 nan 0.000 0.488 283 A N 3.389 126.299 122.820 0.150 0.000 2.312 283 A HA 0.230 4.538 4.320 -0.020 0.000 0.326 283 A C -0.404 177.196 177.584 0.025 0.000 1.172 283 A CA -0.643 51.426 52.037 0.054 0.000 0.821 283 A CB 0.654 19.598 19.000 -0.094 0.000 1.166 283 A HN 0.708 nan 8.150 nan 0.000 0.493 284 K N 2.285 122.696 120.400 0.019 0.000 2.267 284 K HA 0.483 4.791 4.320 -0.020 0.000 0.282 284 K C -1.355 175.271 176.600 0.043 0.000 1.078 284 K CA -0.154 56.155 56.287 0.036 0.000 0.903 284 K CB 0.514 33.044 32.500 0.049 0.000 1.111 284 K HN 0.413 nan 8.250 nan 0.000 0.475 285 V N 5.728 125.679 119.914 0.061 0.000 2.350 285 V HA 0.174 4.282 4.120 -0.020 0.000 0.285 285 V C -0.255 175.925 176.094 0.143 0.000 1.014 285 V CA -0.920 61.481 62.300 0.169 0.000 0.831 285 V CB 1.122 32.964 31.823 0.031 0.000 1.000 285 V HN 0.993 nan 8.190 nan 0.000 0.433 286 N N 4.233 122.982 118.700 0.082 0.000 2.754 286 N HA -0.206 4.522 4.740 -0.020 0.000 0.248 286 N C 1.211 176.698 175.510 -0.038 0.000 1.093 286 N CA 1.511 54.524 53.050 -0.062 0.000 0.699 286 N CB -1.142 37.366 38.487 0.033 0.000 1.016 286 N HN 1.459 nan 8.380 nan 0.000 0.552 287 G N -2.819 105.957 108.800 -0.040 0.000 2.267 287 G HA2 -0.359 3.589 3.960 -0.020 0.000 0.257 287 G HA3 -0.359 3.589 3.960 -0.020 0.000 0.257 287 G C 0.117 175.025 174.900 0.015 0.000 0.998 287 G CA 0.522 45.614 45.100 -0.013 0.000 0.620 287 G HN 0.534 nan 8.290 nan 0.000 0.529 288 V N 1.250 121.181 119.914 0.028 0.000 2.617 288 V HA 0.436 4.544 4.120 -0.020 0.000 0.298 288 V C 0.885 177.011 176.094 0.054 0.000 1.048 288 V CA -0.842 61.482 62.300 0.040 0.000 0.964 288 V CB 1.746 33.595 31.823 0.043 0.000 1.004 288 V HN 0.289 nan 8.190 nan 0.000 0.466 289 K N 2.673 123.107 120.400 0.057 0.000 2.412 289 K HA 0.129 4.437 4.320 -0.020 0.000 0.284 289 K C -0.635 176.021 176.600 0.093 0.000 1.046 289 K CA 0.064 56.395 56.287 0.072 0.000 0.999 289 K CB 0.239 32.781 32.500 0.068 0.000 0.941 289 K HN 0.622 nan 8.250 nan 0.000 0.474 290 D N 2.265 122.739 120.400 0.123 0.000 2.425 290 D HA 0.226 4.854 4.640 -0.020 0.000 0.240 290 D C -0.062 176.366 176.300 0.213 0.000 1.080 290 D CA -0.319 53.789 54.000 0.181 0.000 0.836 290 D CB 1.744 42.703 40.800 0.266 0.000 1.125 290 D HN 0.548 nan 8.370 nan 0.000 0.525 291 A N 3.923 126.838 122.820 0.159 0.000 2.251 291 A HA -0.007 4.301 4.320 -0.020 0.000 0.209 291 A C 1.519 179.173 177.584 0.117 0.000 1.187 291 A CA 0.088 52.209 52.037 0.141 0.000 0.823 291 A CB -0.056 19.009 19.000 0.107 0.000 0.846 291 A HN 0.476 nan 8.150 nan 0.000 0.486 292 N N -0.572 118.186 118.700 0.097 0.000 2.270 292 N HA -0.116 4.612 4.740 -0.020 0.000 0.181 292 N C 0.793 176.229 175.510 -0.123 0.000 1.016 292 N CA 1.295 54.312 53.050 -0.055 0.000 0.870 292 N CB -0.380 37.998 38.487 -0.181 0.000 0.979 292 N HN 0.667 nan 8.380 nan 0.000 0.431 293 Y N 1.125 121.456 120.300 0.052 0.000 2.544 293 Y HA 0.102 4.640 4.550 -0.021 0.000 0.286 293 Y C 1.396 177.366 175.900 0.116 0.000 1.141 293 Y CA -0.002 58.137 58.100 0.065 0.000 1.299 293 Y CB -0.083 38.408 38.460 0.053 0.000 1.030 293 Y HN 0.059 nan 8.280 nan 0.000 0.543 294 Q N 1.141 121.066 119.800 0.208 0.000 2.352 294 Q HA 0.220 4.548 4.340 -0.020 0.000 0.260 294 Q C -1.200 174.893 176.000 0.155 0.000 0.976 294 Q CA -0.286 55.583 55.803 0.110 0.000 0.881 294 Q CB 0.641 29.442 28.738 0.105 0.000 1.235 294 Q HN 0.391 nan 8.270 nan 0.000 0.419 295 Y N 0.062 120.290 120.300 -0.119 0.000 2.656 295 Y HA 0.581 5.120 4.550 -0.020 0.000 0.334 295 Y C -1.913 173.992 175.900 0.007 0.000 1.179 295 Y CA -1.352 56.720 58.100 -0.048 0.000 1.050 295 Y CB 1.551 39.973 38.460 -0.063 0.000 1.308 295 Y HN 0.466 nan 8.280 nan 0.000 0.456 296 D N 1.818 122.281 120.400 0.104 0.000 2.896 296 D HA 0.311 4.939 4.640 -0.020 0.000 0.241 296 D C -1.615 174.759 176.300 0.124 0.000 1.188 296 D CA -0.303 53.718 54.000 0.035 0.000 0.879 296 D CB 2.400 43.290 40.800 0.151 0.000 1.553 296 D HN 0.778 nan 8.370 nan 0.000 0.515 297 Q N -0.251 119.557 119.800 0.013 0.000 2.340 297 Q HA 0.675 5.003 4.340 -0.020 0.000 0.276 297 Q C -1.967 174.095 176.000 0.103 0.000 1.048 297 Q CA -1.022 54.844 55.803 0.105 0.000 0.832 297 Q CB 2.600 31.416 28.738 0.129 0.000 1.373 297 Q HN 0.157 nan 8.270 nan 0.000 0.409 298 V N 4.203 124.232 119.914 0.191 0.000 2.623 298 V HA 0.679 4.787 4.120 -0.020 0.000 0.304 298 V C -1.662 174.511 176.094 0.132 0.000 1.054 298 V CA -0.572 61.867 62.300 0.233 0.000 0.882 298 V CB 1.527 33.542 31.823 0.320 0.000 1.002 298 V HN 0.877 nan 8.190 nan 0.000 0.424 299 I N 7.361 127.913 120.570 -0.030 0.000 2.436 299 I HA 0.633 4.791 4.170 -0.020 0.000 0.289 299 I C -0.358 175.644 176.117 -0.192 0.000 1.010 299 I CA -1.048 60.039 61.300 -0.356 0.000 1.098 299 I CB 2.053 39.417 38.000 -1.060 0.000 1.266 299 I HN 0.590 nan 8.210 nan 0.000 0.434 300 V N 2.344 122.206 119.914 -0.087 0.000 2.628 300 V HA 1.098 5.206 4.120 -0.020 0.000 0.306 300 V C 0.001 176.211 176.094 0.193 0.000 1.045 300 V CA -0.252 62.154 62.300 0.178 0.000 0.905 300 V CB 1.270 33.241 31.823 0.246 0.000 0.997 300 V HN 0.968 nan 8.190 nan 0.000 0.436 301 G N 1.423 110.503 108.800 0.467 0.000 2.441 301 G HA2 0.882 4.830 3.960 -0.020 0.000 0.294 301 G HA3 0.882 4.830 3.960 -0.020 0.000 0.294 301 G C -1.235 173.881 174.900 0.359 0.000 1.393 301 G CA -0.140 45.237 45.100 0.461 0.000 0.796 301 G HN 1.804 nan 8.290 nan 0.000 0.494 302 A N -0.152 122.824 122.820 0.261 0.000 2.572 302 A HA 0.803 5.111 4.320 -0.020 0.000 0.295 302 A C -2.042 175.631 177.584 0.147 0.000 1.072 302 A CA -0.666 51.478 52.037 0.178 0.000 0.691 302 A CB 2.049 21.149 19.000 0.168 0.000 1.291 302 A HN 0.511 nan 8.150 nan 0.000 0.404 303 D N 0.702 121.164 120.400 0.104 0.000 2.502 303 D HA 0.411 5.039 4.640 -0.020 0.000 0.249 303 D C -1.614 174.749 176.300 0.106 0.000 1.092 303 D CA 0.199 54.251 54.000 0.088 0.000 0.839 303 D CB 1.611 42.416 40.800 0.008 0.000 1.264 303 D HN 0.401 nan 8.370 nan 0.000 0.511 304 Y N 1.840 122.122 120.300 -0.030 0.000 2.353 304 Y HA 0.200 4.737 4.550 -0.021 0.000 0.340 304 Y C -0.560 175.250 175.900 -0.150 0.000 0.972 304 Y CA -0.852 57.170 58.100 -0.131 0.000 1.157 304 Y CB 0.725 39.038 38.460 -0.244 0.000 1.157 304 Y HN 0.147 nan 8.280 nan 0.000 0.495 305 D N 7.244 127.265 120.400 -0.632 0.000 2.365 305 D HA 0.041 4.669 4.640 -0.020 0.000 0.237 305 D C 0.497 176.423 176.300 -0.623 0.000 1.190 305 D CA 0.314 54.051 54.000 -0.438 0.000 0.867 305 D CB 0.455 41.099 40.800 -0.260 0.000 1.050 305 D HN 0.597 nan 8.370 nan 0.000 0.491 306 F N 0.892 120.632 119.950 -0.349 0.000 2.163 306 F HA -0.115 4.400 4.527 -0.019 0.000 0.297 306 F C 1.661 177.384 175.800 -0.129 0.000 1.094 306 F CA 0.572 58.446 58.000 -0.211 0.000 1.290 306 F CB 0.239 39.213 39.000 -0.044 0.000 1.017 306 F HN 0.248 nan 8.300 nan 0.000 0.483 307 S N -1.980 113.783 115.700 0.106 0.000 2.688 307 S HA 0.329 4.787 4.470 -0.020 0.000 0.275 307 S C 0.243 174.848 174.600 0.009 0.000 1.175 307 S CA -0.961 57.267 58.200 0.047 0.000 0.818 307 S CB 1.636 64.882 63.200 0.076 0.000 1.157 307 S HN -0.004 nan 8.310 nan 0.000 0.482 308 K N 0.178 120.573 120.400 -0.009 0.000 2.280 308 K HA 0.045 4.353 4.320 -0.020 0.000 0.202 308 K C 1.889 178.471 176.600 -0.029 0.000 1.047 308 K CA 1.063 57.330 56.287 -0.033 0.000 0.942 308 K CB -0.140 32.336 32.500 -0.040 0.000 0.739 308 K HN 0.440 nan 8.250 nan 0.000 0.457 309 R N -0.426 120.072 120.500 -0.004 0.000 2.206 309 R HA 0.076 4.404 4.340 -0.020 0.000 0.198 309 R C 0.306 176.618 176.300 0.021 0.000 0.986 309 R CA 0.521 56.600 56.100 -0.034 0.000 1.029 309 R CB 0.594 30.849 30.300 -0.074 0.000 0.966 309 R HN -0.051 nan 8.270 nan 0.000 0.487 310 T N 0.796 115.422 114.554 0.120 0.000 2.794 310 T HA 0.439 4.777 4.350 -0.020 0.000 0.280 310 T C -0.427 174.403 174.700 0.217 0.000 0.987 310 T CA -0.328 61.890 62.100 0.198 0.000 0.993 310 T CB 2.137 71.132 68.868 0.213 0.000 0.939 310 T HN -0.094 nan 8.240 nan 0.000 0.449 311 S N 1.238 117.074 115.700 0.226 0.000 2.595 311 S HA 0.822 5.279 4.470 -0.020 0.000 0.281 311 S C -0.701 174.088 174.600 0.314 0.000 1.117 311 S CA -0.868 57.463 58.200 0.217 0.000 0.873 311 S CB 1.845 65.103 63.200 0.096 0.000 1.108 311 S HN 0.936 nan 8.310 nan 0.000 0.477 312 A N 1.890 124.898 122.820 0.312 0.000 2.324 312 A HA 0.870 5.177 4.320 -0.020 0.000 0.330 312 A C -1.086 176.636 177.584 0.230 0.000 1.165 312 A CA -0.601 51.639 52.037 0.338 0.000 0.813 312 A CB 0.331 19.574 19.000 0.405 0.000 1.197 312 A HN 0.723 nan 8.150 nan 0.000 0.484 313 L N 2.088 123.446 121.223 0.224 0.000 2.381 313 L HA 0.809 5.137 4.340 -0.020 0.000 0.268 313 L C -0.763 176.234 176.870 0.212 0.000 0.997 313 L CA -1.116 53.855 54.840 0.218 0.000 0.818 313 L CB 2.112 44.327 42.059 0.260 0.000 1.310 313 L HN 0.619 nan 8.230 nan 0.000 0.416 314 V N -0.539 119.495 119.914 0.200 0.000 2.851 314 V HA 0.960 5.067 4.120 -0.020 0.000 0.307 314 V C -0.547 175.662 176.094 0.192 0.000 1.129 314 V CA -0.470 61.931 62.300 0.168 0.000 0.932 314 V CB 1.555 33.458 31.823 0.134 0.000 1.024 314 V HN 0.914 nan 8.190 nan 0.000 0.426 315 S N 1.852 117.622 115.700 0.117 0.000 2.578 315 S HA 0.980 5.438 4.470 -0.020 0.000 0.272 315 S C -0.735 173.790 174.600 -0.126 0.000 1.145 315 S CA -0.202 58.026 58.200 0.046 0.000 0.835 315 S CB 1.477 64.732 63.200 0.091 0.000 1.104 315 S HN 2.607 nan 8.310 nan 0.000 0.458 316 A N 0.236 122.898 122.820 -0.263 0.000 2.539 316 A HA 1.024 5.332 4.320 -0.020 0.000 0.296 316 A C -0.112 177.081 177.584 -0.652 0.000 1.073 316 A CA -0.487 51.268 52.037 -0.470 0.000 0.700 316 A CB 1.446 20.149 19.000 -0.495 0.000 1.296 316 A HN 2.107 nan 8.150 nan 0.000 0.405 317 G N 0.170 108.465 108.800 -0.842 0.000 2.753 317 G HA2 0.560 4.507 3.960 -0.020 0.000 0.297 317 G HA3 0.560 4.507 3.960 -0.020 0.000 0.297 317 G C -1.415 173.078 174.900 -0.679 0.000 1.430 317 G CA -0.339 44.376 45.100 -0.641 0.000 1.040 317 G HN 0.539 nan 8.290 nan 0.000 0.530 318 W N 2.221 123.483 121.300 -0.064 0.000 2.475 318 W HA 0.607 5.254 4.660 -0.022 0.000 0.317 318 W C -1.150 175.365 176.519 -0.008 0.000 1.046 318 W CA -0.800 56.529 57.345 -0.026 0.000 1.215 318 W CB 2.222 31.679 29.460 -0.005 0.000 1.335 318 W HN 0.420 nan 8.180 nan 0.000 0.471 319 L N 4.032 125.343 121.223 0.146 0.000 2.410 319 L HA 0.537 4.865 4.340 -0.020 0.000 0.270 319 L C -0.928 176.013 176.870 0.118 0.000 0.983 319 L CA -0.616 54.293 54.840 0.115 0.000 0.822 319 L CB 1.647 43.723 42.059 0.029 0.000 1.285 319 L HN 0.248 nan 8.230 nan 0.000 0.409 320 K N 4.372 124.858 120.400 0.144 0.000 2.345 320 K HA 0.589 4.897 4.320 -0.020 0.000 0.255 320 K C -1.304 175.380 176.600 0.140 0.000 0.934 320 K CA -0.699 55.662 56.287 0.124 0.000 0.801 320 K CB 2.247 34.820 32.500 0.122 0.000 1.137 320 K HN 0.626 nan 8.250 nan 0.000 0.424 321 Q N 0.689 120.545 119.800 0.093 0.000 2.353 321 Q HA 0.540 4.868 4.340 -0.020 0.000 0.268 321 Q C 0.125 176.157 176.000 0.054 0.000 1.045 321 Q CA -0.590 55.261 55.803 0.079 0.000 0.811 321 Q CB 2.222 30.965 28.738 0.008 0.000 1.305 321 Q HN 0.855 nan 8.270 nan 0.000 0.447 322 G N 2.057 110.892 108.800 0.058 0.000 2.525 322 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.248 322 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.248 322 G C -0.811 174.128 174.900 0.065 0.000 1.238 322 G CA 0.058 45.184 45.100 0.043 0.000 0.926 322 G HN 0.628 nan 8.290 nan 0.000 0.574 323 K N -0.697 119.735 120.400 0.053 0.000 2.578 323 K HA 0.556 4.864 4.320 -0.020 0.000 0.269 323 K C 0.590 177.217 176.600 0.045 0.000 0.941 323 K CA 0.580 56.902 56.287 0.058 0.000 0.847 323 K CB 1.055 33.597 32.500 0.069 0.000 1.397 323 K HN 2.744 nan 8.250 nan 0.000 0.422 324 G N 1.652 110.477 108.800 0.042 0.000 2.527 324 G HA2 -0.310 3.638 3.960 -0.020 0.000 0.262 324 G HA3 -0.310 3.638 3.960 -0.020 0.000 0.262 324 G C 0.553 175.472 174.900 0.031 0.000 1.153 324 G CA 0.361 45.482 45.100 0.035 0.000 0.954 324 G HN 0.945 nan 8.290 nan 0.000 0.552 325 A N -0.123 122.712 122.820 0.026 0.000 2.147 325 A HA 0.566 4.874 4.320 -0.020 0.000 0.211 325 A C 2.445 180.039 177.584 0.018 0.000 1.160 325 A CA 1.698 53.748 52.037 0.022 0.000 0.781 325 A CB -0.285 18.726 19.000 0.019 0.000 0.842 325 A HN 2.099 nan 8.150 nan 0.000 0.475 326 G N -0.310 108.498 108.800 0.014 0.000 2.985 326 G HA2 0.074 4.022 3.960 -0.020 0.000 0.209 326 G HA3 0.074 4.022 3.960 -0.020 0.000 0.209 326 G C 0.718 175.621 174.900 0.004 0.000 1.165 326 G CA 0.071 45.173 45.100 0.003 0.000 0.776 326 G HN 0.486 nan 8.290 nan 0.000 0.541 327 K N 0.783 121.195 120.400 0.019 0.000 2.485 327 K HA 0.243 4.550 4.320 -0.020 0.000 0.277 327 K C -1.004 175.615 176.600 0.032 0.000 0.990 327 K CA 0.080 56.383 56.287 0.027 0.000 0.994 327 K CB 0.578 33.102 32.500 0.039 0.000 0.906 327 K HN -0.076 nan 8.250 nan 0.000 0.488 328 V N 4.214 124.147 119.914 0.032 0.000 2.577 328 V HA 0.264 4.372 4.120 -0.020 0.000 0.303 328 V C -0.915 175.208 176.094 0.048 0.000 1.042 328 V CA -0.802 61.522 62.300 0.040 0.000 0.872 328 V CB 1.743 33.578 31.823 0.021 0.000 0.998 328 V HN 0.848 nan 8.190 nan 0.000 0.423 329 E N 3.409 123.642 120.200 0.056 0.000 2.187 329 E HA 0.571 4.909 4.350 -0.020 0.000 0.268 329 E C -1.163 175.464 176.600 0.045 0.000 0.896 329 E CA -0.641 55.796 56.400 0.063 0.000 0.766 329 E CB 2.525 32.271 29.700 0.076 0.000 1.142 329 E HN 0.627 nan 8.360 nan 0.000 0.408 330 Q N 1.455 121.274 119.800 0.032 0.000 2.330 330 Q HA 0.384 4.712 4.340 -0.020 0.000 0.269 330 Q C -1.035 174.936 176.000 -0.049 0.000 1.022 330 Q CA -0.704 55.091 55.803 -0.014 0.000 0.796 330 Q CB 2.341 31.056 28.738 -0.038 0.000 1.271 330 Q HN 0.552 nan 8.270 nan 0.000 0.450 331 T N -1.162 113.335 114.554 -0.095 0.000 2.861 331 T HA 0.917 5.255 4.350 -0.020 0.000 0.287 331 T C -0.751 173.797 174.700 -0.252 0.000 1.003 331 T CA -0.803 61.158 62.100 -0.232 0.000 0.977 331 T CB 1.874 70.663 68.868 -0.131 0.000 0.996 331 T HN 0.633 nan 8.240 nan 0.000 0.448 332 A N 1.923 124.520 122.820 -0.372 0.000 2.612 332 A HA 0.948 5.256 4.320 -0.020 0.000 0.293 332 A C -0.483 176.903 177.584 -0.331 0.000 1.075 332 A CA -0.699 51.172 52.037 -0.276 0.000 0.680 332 A CB 1.428 20.303 19.000 -0.208 0.000 1.279 332 A HN 1.896 nan 8.150 nan 0.000 0.411 333 S N -0.387 115.186 115.700 -0.212 0.000 2.556 333 S HA 0.846 5.303 4.470 -0.020 0.000 0.271 333 S C -0.689 173.869 174.600 -0.070 0.000 1.135 333 S CA -0.181 57.915 58.200 -0.172 0.000 0.858 333 S CB 1.460 64.572 63.200 -0.147 0.000 1.114 333 S HN 2.247 nan 8.310 nan 0.000 0.468 334 M N 0.621 120.209 119.600 -0.020 0.000 2.644 334 M HA 0.889 5.356 4.480 -0.020 0.000 0.273 334 M C -1.885 174.489 176.300 0.123 0.000 1.253 334 M CA -0.899 54.446 55.300 0.075 0.000 0.852 334 M CB 1.639 34.314 32.600 0.125 0.000 1.708 334 M HN 0.887 nan 8.290 nan 0.000 0.471 335 V N 0.858 120.871 119.914 0.165 0.000 2.686 335 V HA 1.035 5.143 4.120 -0.020 0.000 0.306 335 V C -0.630 175.576 176.094 0.186 0.000 1.065 335 V CA 0.655 63.050 62.300 0.158 0.000 0.894 335 V CB 1.594 33.478 31.823 0.101 0.000 1.004 335 V HN 1.396 nan 8.190 nan 0.000 0.424 336 G N 4.520 113.444 108.800 0.206 0.000 2.706 336 G HA2 0.679 4.627 3.960 -0.020 0.000 0.307 336 G HA3 0.679 4.627 3.960 -0.020 0.000 0.307 336 G C -2.334 172.632 174.900 0.111 0.000 1.307 336 G CA -0.569 44.596 45.100 0.107 0.000 0.790 336 G HN 1.078 nan 8.290 nan 0.000 0.503 337 L N -0.226 121.007 121.223 0.016 0.000 2.445 337 L HA 0.866 5.194 4.340 -0.020 0.000 0.262 337 L C -0.494 176.419 176.870 0.070 0.000 0.974 337 L CA -0.840 54.043 54.840 0.071 0.000 0.822 337 L CB 2.259 44.333 42.059 0.024 0.000 1.339 337 L HN 0.710 nan 8.230 nan 0.000 0.409 338 R N 2.468 123.045 120.500 0.129 0.000 2.502 338 R HA 0.472 4.800 4.340 -0.020 0.000 0.300 338 R C -1.802 174.595 176.300 0.162 0.000 0.984 338 R CA -0.644 55.535 56.100 0.132 0.000 0.882 338 R CB 1.002 31.381 30.300 0.132 0.000 1.180 338 R HN 0.868 nan 8.270 nan 0.000 0.444 339 H N 3.388 122.493 119.070 0.059 0.000 2.646 339 H HA 0.364 4.907 4.556 -0.020 0.000 0.328 339 H C -1.170 174.238 175.328 0.132 0.000 0.998 339 H CA -0.541 55.551 56.048 0.073 0.000 1.225 339 H CB 1.037 30.827 29.762 0.047 0.000 1.457 339 H HN 0.445 nan 8.280 nan 0.000 0.505 340 K N 5.574 125.761 120.400 -0.355 0.000 2.183 340 K HA 0.335 4.643 4.320 -0.020 0.000 0.274 340 K C -0.920 175.474 176.600 -0.344 0.000 1.009 340 K CA -0.686 55.438 56.287 -0.272 0.000 0.888 340 K CB 1.269 33.657 32.500 -0.186 0.000 1.078 340 K HN 0.420 nan 8.250 nan 0.000 0.459 341 F N 0.000 119.778 119.950 -0.287 0.000 2.286 341 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 341 F CA 0.000 57.895 58.000 -0.176 0.000 1.383 341 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 341 F HN 0.000 nan 8.300 nan 0.000 0.574