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 1o8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 T N -0.991 113.565 114.554 0.003 0.000 3.380 2 T HA 0.462 4.825 4.350 0.022 0.000 0.289 2 T C -0.768 173.866 174.700 -0.110 0.000 1.012 2 T CA 0.699 62.783 62.100 -0.027 0.000 0.944 2 T CB -0.249 68.617 68.868 -0.003 0.000 1.172 2 T HN 0.423 nan 8.240 nan 0.000 0.502 3 D N 2.223 122.549 120.400 -0.123 0.000 2.380 3 D HA 0.321 4.974 4.640 0.022 0.000 0.230 3 D C 1.359 177.434 176.300 -0.374 0.000 1.154 3 D CA -0.057 53.843 54.000 -0.166 0.000 0.859 3 D CB 1.153 41.922 40.800 -0.052 0.000 1.045 3 D HN 0.330 nan 8.370 nan 0.000 0.495 4 T N 0.500 114.716 114.554 -0.564 0.000 3.054 4 T HA 0.287 4.651 4.350 0.022 0.000 0.255 4 T C 1.532 176.057 174.700 -0.292 0.000 1.035 4 T CA 0.209 61.717 62.100 -0.986 0.000 0.941 4 T CB 0.334 68.321 68.868 -1.469 0.000 1.026 4 T HN 0.514 nan 8.240 nan 0.000 0.533 5 G N -0.044 108.655 108.800 -0.168 0.000 2.143 5 G HA2 0.157 4.131 3.960 0.022 0.000 0.248 5 G HA3 0.157 4.131 3.960 0.022 0.000 0.248 5 G C 0.397 175.104 174.900 -0.322 0.000 0.991 5 G CA -0.201 44.857 45.100 -0.071 0.000 0.689 5 G HN 1.311 nan 8.290 nan 0.000 0.522 6 G N -2.522 105.860 108.800 -0.697 0.000 2.634 6 G HA2 0.558 4.532 3.960 0.022 0.000 0.309 6 G HA3 0.558 4.532 3.960 0.022 0.000 0.309 6 G C 0.289 174.422 174.900 -1.278 0.000 1.299 6 G CA 0.176 44.534 45.100 -1.237 0.000 0.798 6 G HN 0.124 nan 8.290 nan 0.000 0.490 7 Y N 0.564 120.480 120.300 -0.640 0.000 2.256 7 Y HA 0.174 4.737 4.550 0.022 0.000 0.288 7 Y C 2.339 178.158 175.900 -0.135 0.000 1.155 7 Y CA 1.312 59.300 58.100 -0.186 0.000 1.203 7 Y CB -0.274 38.216 38.460 0.051 0.000 0.980 7 Y HN 0.516 nan 8.280 nan 0.000 0.530 8 A N 0.517 123.318 122.820 -0.032 0.000 2.409 8 A HA 0.615 4.948 4.320 0.022 0.000 0.262 8 A C 0.032 177.541 177.584 -0.125 0.000 1.113 8 A CA 0.079 52.094 52.037 -0.036 0.000 0.790 8 A CB -0.211 18.778 19.000 -0.018 0.000 1.046 8 A HN 0.281 nan 8.150 nan 0.000 0.496 9 A N 2.874 125.663 122.820 -0.051 0.000 2.431 9 A HA 0.679 5.012 4.320 0.022 0.000 0.318 9 A C -0.087 177.486 177.584 -0.019 0.000 1.330 9 A CA -0.045 51.952 52.037 -0.067 0.000 0.804 9 A CB 0.586 19.576 19.000 -0.017 0.000 1.135 9 A HN 1.224 nan 8.150 nan 0.000 0.483 10 T N 0.278 114.816 114.554 -0.026 0.000 2.889 10 T HA 0.583 4.946 4.350 0.022 0.000 0.315 10 T C 0.207 174.971 174.700 0.108 0.000 1.291 10 T CA 0.510 62.646 62.100 0.060 0.000 1.028 10 T CB 1.562 70.497 68.868 0.111 0.000 1.235 10 T HN 1.196 nan 8.240 nan 0.000 0.491 11 A N 1.613 124.510 122.820 0.128 0.000 2.431 11 A HA 0.701 5.034 4.320 0.022 0.000 0.239 11 A C 1.510 179.197 177.584 0.173 0.000 1.230 11 A CA 1.038 53.170 52.037 0.158 0.000 0.928 11 A CB -0.895 18.173 19.000 0.112 0.000 1.006 11 A HN 1.982 nan 8.150 nan 0.000 0.520 12 G N -0.046 108.856 108.800 0.169 0.000 2.583 12 G HA2 -0.185 3.788 3.960 0.022 0.000 0.292 12 G HA3 -0.185 3.788 3.960 0.022 0.000 0.292 12 G C 1.260 176.239 174.900 0.131 0.000 1.203 12 G CA 0.289 45.480 45.100 0.152 0.000 0.987 12 G HN 1.331 nan 8.290 nan 0.000 0.554 13 G N 0.277 109.146 108.800 0.114 0.000 2.813 13 G HA2 0.121 4.094 3.960 0.022 0.000 0.209 13 G HA3 0.121 4.094 3.960 0.022 0.000 0.209 13 G C 0.745 175.707 174.900 0.103 0.000 1.150 13 G CA 0.741 45.909 45.100 0.113 0.000 0.785 13 G HN 0.627 nan 8.290 nan 0.000 0.535 14 N N 1.306 120.065 118.700 0.099 0.000 3.050 14 N HA 0.226 4.979 4.740 0.022 0.000 0.289 14 N C -0.114 175.447 175.510 0.084 0.000 1.209 14 N CA 0.223 53.324 53.050 0.086 0.000 1.154 14 N CB 1.048 39.587 38.487 0.087 0.000 1.444 14 N HN 0.254 nan 8.380 nan 0.000 0.529 15 V N -2.138 117.825 119.914 0.083 0.000 3.105 15 V HA 0.559 4.693 4.120 0.022 0.000 0.311 15 V C 0.518 176.652 176.094 0.067 0.000 1.287 15 V CA -1.121 61.224 62.300 0.075 0.000 1.066 15 V CB 1.021 32.893 31.823 0.081 0.000 1.105 15 V HN 0.294 nan 8.190 nan 0.000 0.462 16 T N -1.001 113.588 114.554 0.058 0.000 2.870 16 T HA 0.534 4.897 4.350 0.022 0.000 0.300 16 T C 1.188 175.922 174.700 0.058 0.000 0.989 16 T CA 0.623 62.753 62.100 0.050 0.000 1.139 16 T CB 0.329 69.221 68.868 0.041 0.000 0.920 16 T HN 2.701 nan 8.240 nan 0.000 0.537 17 G N 1.554 110.384 108.800 0.049 0.000 2.176 17 G HA2 -0.017 3.957 3.960 0.022 0.000 0.253 17 G HA3 -0.017 3.957 3.960 0.022 0.000 0.253 17 G C 0.374 175.315 174.900 0.069 0.000 0.979 17 G CA -0.098 45.032 45.100 0.050 0.000 0.641 17 G HN 1.556 nan 8.290 nan 0.000 0.530 18 A N -0.272 122.597 122.820 0.081 0.000 2.565 18 A HA 0.518 4.851 4.320 0.022 0.000 0.237 18 A C 0.591 178.223 177.584 0.081 0.000 1.053 18 A CA 0.948 53.049 52.037 0.107 0.000 0.755 18 A CB 0.599 19.654 19.000 0.092 0.000 0.980 18 A HN 1.245 nan 8.150 nan 0.000 0.506 19 V N 3.156 123.143 119.914 0.123 0.000 2.384 19 V HA 0.303 4.437 4.120 0.022 0.000 0.287 19 V C 0.382 176.528 176.094 0.086 0.000 1.020 19 V CA -0.373 61.966 62.300 0.065 0.000 0.850 19 V CB 1.432 33.261 31.823 0.010 0.000 0.987 19 V HN 0.867 nan 8.190 nan 0.000 0.436 20 S N 5.333 121.060 115.700 0.046 0.000 2.489 20 S HA 0.545 5.029 4.470 0.022 0.000 0.277 20 S C -0.228 174.395 174.600 0.038 0.000 1.230 20 S CA -0.581 57.644 58.200 0.042 0.000 1.053 20 S CB 0.511 63.726 63.200 0.025 0.000 0.955 20 S HN 0.665 nan 8.310 nan 0.000 0.488 21 K N 1.576 122.002 120.400 0.044 0.000 2.469 21 K HA 0.448 4.782 4.320 0.022 0.000 0.254 21 K C -1.016 175.602 176.600 0.030 0.000 0.939 21 K CA -0.722 55.588 56.287 0.038 0.000 0.812 21 K CB 2.104 34.637 32.500 0.054 0.000 1.301 21 K HN 0.378 nan 8.250 nan 0.000 0.433 22 T N 1.364 115.931 114.554 0.021 0.000 2.749 22 T HA 0.431 4.794 4.350 0.022 0.000 0.287 22 T C -0.675 174.038 174.700 0.021 0.000 0.970 22 T CA -0.561 61.549 62.100 0.015 0.000 0.980 22 T CB 1.184 70.050 68.868 -0.003 0.000 0.924 22 T HN 0.601 nan 8.240 nan 0.000 0.456 23 A N 2.455 125.302 122.820 0.045 0.000 2.288 23 A HA 0.581 4.914 4.320 0.022 0.000 0.320 23 A C 1.221 178.826 177.584 0.035 0.000 1.217 23 A CA -0.679 51.402 52.037 0.073 0.000 0.840 23 A CB 0.490 19.580 19.000 0.149 0.000 1.179 23 A HN 0.870 nan 8.150 nan 0.000 0.504 24 T N -1.181 113.374 114.554 0.001 0.000 3.069 24 T HA 0.375 4.738 4.350 0.022 0.000 0.252 24 T C 0.542 175.223 174.700 -0.032 0.000 1.053 24 T CA 0.671 62.727 62.100 -0.074 0.000 0.964 24 T CB -0.557 68.277 68.868 -0.057 0.000 1.005 24 T HN 1.448 nan 8.240 nan 0.000 0.532 25 S N -0.527 115.228 115.700 0.092 0.000 2.615 25 S HA 0.485 4.969 4.470 0.022 0.000 0.269 25 S C 0.739 175.409 174.600 0.115 0.000 1.161 25 S CA -0.744 57.544 58.200 0.146 0.000 0.817 25 S CB 1.185 64.402 63.200 0.029 0.000 1.131 25 S HN 0.063 nan 8.310 nan 0.000 0.467 26 M N 0.442 119.971 119.600 -0.118 0.000 2.117 26 M HA -0.131 4.363 4.480 0.022 0.000 0.262 26 M C 2.079 178.167 176.300 -0.352 0.000 1.065 26 M CA 2.213 57.139 55.300 -0.623 0.000 1.114 26 M CB -0.472 31.448 32.600 -1.133 0.000 1.361 26 M HN 0.911 nan 8.290 nan 0.000 0.408 27 Q N 0.821 120.494 119.800 -0.212 0.000 2.170 27 Q HA -0.185 4.168 4.340 0.022 0.000 0.203 27 Q C 1.278 177.224 176.000 -0.091 0.000 0.976 27 Q CA 2.102 57.821 55.803 -0.141 0.000 0.858 27 Q CB -0.347 28.334 28.738 -0.095 0.000 0.907 27 Q HN 0.531 nan 8.270 nan 0.000 0.433 28 D N -0.365 120.003 120.400 -0.055 0.000 2.097 28 D HA -0.137 4.516 4.640 0.022 0.000 0.195 28 D C 1.781 178.063 176.300 -0.032 0.000 0.989 28 D CA 1.259 55.246 54.000 -0.022 0.000 0.827 28 D CB -0.187 40.620 40.800 0.011 0.000 0.966 28 D HN 0.354 nan 8.370 nan 0.000 0.456 29 I N 0.321 120.864 120.570 -0.045 0.000 2.208 29 I HA -0.249 3.934 4.170 0.022 0.000 0.245 29 I C 2.339 178.396 176.117 -0.101 0.000 1.097 29 I CA 0.652 61.913 61.300 -0.066 0.000 1.363 29 I CB -0.263 37.680 38.000 -0.096 0.000 1.051 29 I HN -0.076 nan 8.210 nan 0.000 0.413 30 V N 1.167 121.007 119.914 -0.122 0.000 2.295 30 V HA -0.292 3.841 4.120 0.022 0.000 0.246 30 V C 1.962 178.015 176.094 -0.068 0.000 1.049 30 V CA 2.405 64.640 62.300 -0.107 0.000 1.024 30 V CB -0.989 30.762 31.823 -0.119 0.000 0.648 30 V HN 0.485 nan 8.190 nan 0.000 0.447 31 N N -0.105 118.564 118.700 -0.052 0.000 2.188 31 N HA -0.072 4.682 4.740 0.022 0.000 0.184 31 N C 1.863 177.364 175.510 -0.014 0.000 1.018 31 N CA 1.179 54.213 53.050 -0.025 0.000 0.858 31 N CB -0.165 38.312 38.487 -0.017 0.000 0.989 31 N HN 0.406 nan 8.380 nan 0.000 0.426 32 I N 1.168 121.726 120.570 -0.021 0.000 2.226 32 I HA -0.241 3.942 4.170 0.022 0.000 0.245 32 I C 1.991 178.086 176.117 -0.038 0.000 1.100 32 I CA 1.085 62.382 61.300 -0.006 0.000 1.374 32 I CB -0.163 37.833 38.000 -0.006 0.000 1.057 32 I HN 0.151 nan 8.210 nan 0.000 0.413 33 I N 0.178 120.690 120.570 -0.096 0.000 2.315 33 I HA -0.290 3.893 4.170 0.022 0.000 0.248 33 I C 2.142 178.233 176.117 -0.043 0.000 1.117 33 I CA 1.220 62.421 61.300 -0.166 0.000 1.404 33 I CB -0.526 37.341 38.000 -0.221 0.000 1.071 33 I HN 0.255 nan 8.210 nan 0.000 0.419 34 D N 1.171 121.562 120.400 -0.016 0.000 2.123 34 D HA -0.152 4.502 4.640 0.022 0.000 0.196 34 D C 2.219 178.537 176.300 0.030 0.000 0.992 34 D CA 1.665 55.675 54.000 0.018 0.000 0.833 34 D CB 0.088 40.894 40.800 0.009 0.000 0.954 34 D HN 0.332 nan 8.370 nan 0.000 0.455 35 A N 0.620 123.460 122.820 0.033 0.000 2.015 35 A HA 0.055 4.389 4.320 0.022 0.000 0.219 35 A C 2.142 179.760 177.584 0.058 0.000 1.163 35 A CA 1.538 53.618 52.037 0.072 0.000 0.646 35 A CB -0.334 18.729 19.000 0.106 0.000 0.806 35 A HN 0.215 nan 8.150 nan 0.000 0.448 36 A N -0.432 122.349 122.820 -0.065 0.000 2.239 36 A HA 0.017 4.351 4.320 0.022 0.000 0.209 36 A C 1.930 179.322 177.584 -0.320 0.000 1.171 36 A CA 0.653 52.393 52.037 -0.496 0.000 0.768 36 A CB -0.358 18.426 19.000 -0.360 0.000 0.790 36 A HN 0.547 nan 8.150 nan 0.000 0.478 37 R N -0.897 119.567 120.500 -0.060 0.000 2.312 37 R HA 0.278 4.632 4.340 0.022 0.000 0.205 37 R C -0.400 175.884 176.300 -0.026 0.000 0.904 37 R CA -0.052 56.023 56.100 -0.043 0.000 1.052 37 R CB 0.040 30.351 30.300 0.019 0.000 1.014 37 R HN 0.379 nan 8.270 nan 0.000 0.503 38 L N 2.711 123.949 121.223 0.024 0.000 2.292 38 L HA 0.155 4.509 4.340 0.022 0.000 0.284 38 L C 0.163 177.110 176.870 0.128 0.000 1.065 38 L CA -0.867 54.016 54.840 0.072 0.000 0.806 38 L CB 0.809 42.920 42.059 0.087 0.000 1.175 38 L HN 0.074 nan 8.230 nan 0.000 0.431 39 D N 2.484 122.938 120.400 0.090 0.000 2.440 39 D HA 0.164 4.818 4.640 0.022 0.000 0.269 39 D C 1.047 177.400 176.300 0.087 0.000 1.249 39 D CA -0.185 53.875 54.000 0.099 0.000 1.055 39 D CB 0.775 41.611 40.800 0.059 0.000 1.104 39 D HN 0.466 nan 8.370 nan 0.000 0.561 40 A N -0.474 122.385 122.820 0.065 0.000 2.070 40 A HA -0.192 4.141 4.320 0.022 0.000 0.220 40 A C 1.385 178.991 177.584 0.036 0.000 1.159 40 A CA 1.350 53.413 52.037 0.044 0.000 0.656 40 A CB -1.056 17.962 19.000 0.029 0.000 0.800 40 A HN 0.665 nan 8.150 nan 0.000 0.453 41 N N -1.245 117.476 118.700 0.035 0.000 2.235 41 N HA 0.359 5.112 4.740 0.022 0.000 0.209 41 N C 0.841 176.369 175.510 0.030 0.000 1.122 41 N CA 0.454 53.520 53.050 0.027 0.000 0.845 41 N CB 0.506 39.007 38.487 0.022 0.000 1.004 41 N HN 0.494 nan 8.380 nan 0.000 0.499 42 G N 0.938 109.762 108.800 0.039 0.000 2.155 42 G HA2 -0.332 3.641 3.960 0.022 0.000 0.257 42 G HA3 -0.332 3.641 3.960 0.022 0.000 0.257 42 G C -0.060 174.860 174.900 0.033 0.000 0.983 42 G CA 0.222 45.346 45.100 0.039 0.000 0.676 42 G HN 0.292 nan 8.290 nan 0.000 0.528 43 K N 0.288 120.706 120.400 0.030 0.000 2.110 43 K HA 0.444 4.777 4.320 0.022 0.000 0.263 43 K C 0.540 177.152 176.600 0.020 0.000 0.975 43 K CA -0.692 55.608 56.287 0.022 0.000 0.895 43 K CB 1.261 33.772 32.500 0.017 0.000 1.060 43 K HN 0.106 nan 8.250 nan 0.000 0.448 44 K N 1.342 121.749 120.400 0.012 0.000 2.326 44 K HA 0.185 4.518 4.320 0.022 0.000 0.275 44 K C -0.553 176.040 176.600 -0.011 0.000 1.018 44 K CA -0.297 55.991 56.287 0.002 0.000 0.962 44 K CB 0.959 33.460 32.500 0.000 0.000 0.953 44 K HN 0.212 nan 8.250 nan 0.000 0.475 45 V N 3.580 123.475 119.914 -0.031 0.000 2.495 45 V HA 0.178 4.312 4.120 0.022 0.000 0.298 45 V C -0.003 176.041 176.094 -0.083 0.000 1.031 45 V CA -0.941 61.330 62.300 -0.049 0.000 0.871 45 V CB 1.520 33.311 31.823 -0.053 0.000 0.988 45 V HN 0.652 nan 8.190 nan 0.000 0.432 46 K N 2.754 123.111 120.400 -0.071 0.000 2.416 46 K HA 0.396 4.729 4.320 0.022 0.000 0.283 46 K C 1.130 177.647 176.600 -0.138 0.000 1.037 46 K CA 1.120 57.358 56.287 -0.082 0.000 0.995 46 K CB 0.283 32.752 32.500 -0.051 0.000 0.938 46 K HN 1.137 nan 8.250 nan 0.000 0.475 47 G N 2.304 110.988 108.800 -0.193 0.000 2.176 47 G HA2 -0.157 3.817 3.960 0.022 0.000 0.232 47 G HA3 -0.157 3.817 3.960 0.022 0.000 0.232 47 G C 0.343 174.835 174.900 -0.680 0.000 0.986 47 G CA -0.106 44.809 45.100 -0.308 0.000 0.643 47 G HN 1.374 nan 8.290 nan 0.000 0.522 48 G N -1.766 106.664 108.800 -0.617 0.000 2.617 48 G HA2 0.469 4.443 3.960 0.022 0.000 0.686 48 G HA3 0.469 4.443 3.960 0.022 0.000 0.686 48 G C 0.557 175.209 174.900 -0.413 0.000 1.214 48 G CA 0.767 45.360 45.100 -0.845 0.000 0.796 48 G HN 1.831 nan 8.290 nan 0.000 0.654 49 A N 0.382 123.032 122.820 -0.283 0.000 2.014 49 A HA 0.673 5.007 4.320 0.022 0.000 0.210 49 A C 0.631 178.257 177.584 0.070 0.000 1.188 49 A CA 2.122 54.111 52.037 -0.079 0.000 0.731 49 A CB 0.041 19.060 19.000 0.031 0.000 0.858 49 A HN 2.167 nan 8.150 nan 0.000 0.464 50 Y N -4.046 116.290 120.300 0.059 0.000 2.581 50 Y HA 0.701 5.265 4.550 0.022 0.000 0.337 50 Y C -3.537 172.474 175.900 0.185 0.000 1.108 50 Y CA -3.746 54.409 58.100 0.092 0.000 1.033 50 Y CB 0.075 38.583 38.460 0.080 0.000 1.318 50 Y HN -0.179 nan 8.280 nan 0.000 0.459 51 P HA 0.306 nan 4.420 nan 0.000 0.269 51 P C -0.978 176.507 177.300 0.308 0.000 1.209 51 P CA 0.063 63.337 63.100 0.291 0.000 0.776 51 P CB 0.815 32.636 31.700 0.201 0.000 0.876 52 L N 1.762 123.113 121.223 0.213 0.000 2.388 52 L HA 0.548 4.901 4.340 0.022 0.000 0.264 52 L C -0.952 175.962 176.870 0.074 0.000 0.998 52 L CA -1.037 53.883 54.840 0.134 0.000 0.817 52 L CB 2.469 44.535 42.059 0.011 0.000 1.338 52 L HN 0.010 nan 8.230 nan 0.000 0.414 53 V N 4.149 124.103 119.914 0.066 0.000 2.398 53 V HA 0.404 4.537 4.120 0.022 0.000 0.282 53 V C -0.208 175.906 176.094 0.032 0.000 1.014 53 V CA -0.270 62.056 62.300 0.043 0.000 0.838 53 V CB 1.536 33.388 31.823 0.048 0.000 1.018 53 V HN 0.472 nan 8.190 nan 0.000 0.432 54 I N 3.471 124.051 120.570 0.016 0.000 2.331 54 I HA 0.366 4.550 4.170 0.022 0.000 0.292 54 I C 0.374 176.518 176.117 0.044 0.000 0.998 54 I CA 0.033 61.348 61.300 0.025 0.000 1.267 54 I CB 1.745 39.748 38.000 0.006 0.000 1.386 54 I HN 0.432 nan 8.210 nan 0.000 0.476 55 T N 6.028 120.613 114.554 0.052 0.000 2.781 55 T HA 0.187 4.550 4.350 0.022 0.000 0.305 55 T C -0.570 174.190 174.700 0.099 0.000 1.001 55 T CA -0.230 61.904 62.100 0.058 0.000 0.950 55 T CB -0.052 68.829 68.868 0.022 0.000 0.955 55 T HN 0.259 nan 8.240 nan 0.000 0.471 56 Y N 3.837 124.136 120.300 -0.001 0.000 2.393 56 Y HA 0.333 4.897 4.550 0.022 0.000 0.338 56 Y C 1.402 177.310 175.900 0.012 0.000 1.029 56 Y CA -0.483 57.628 58.100 0.019 0.000 1.239 56 Y CB 0.770 39.254 38.460 0.041 0.000 1.170 56 Y HN 0.661 nan 8.280 nan 0.000 0.515 57 T N 1.436 115.708 114.554 -0.469 0.000 3.044 57 T HA 0.349 4.713 4.350 0.022 0.000 0.260 57 T C 0.838 175.187 174.700 -0.585 0.000 1.019 57 T CA 0.109 61.965 62.100 -0.406 0.000 0.921 57 T CB -0.363 68.386 68.868 -0.199 0.000 1.053 57 T HN 0.775 nan 8.240 nan 0.000 0.533 58 G N 1.396 109.502 108.800 -1.157 0.000 2.636 58 G HA2 0.372 4.345 3.960 0.022 0.000 0.246 58 G HA3 0.372 4.345 3.960 0.022 0.000 0.246 58 G C -0.568 174.104 174.900 -0.380 0.000 1.216 58 G CA -0.540 44.134 45.100 -0.710 0.000 0.854 58 G HN 0.426 nan 8.290 nan 0.000 0.572 59 N N -0.044 118.611 118.700 -0.074 0.000 2.454 59 N HA 0.136 4.889 4.740 0.022 0.000 0.291 59 N C -0.616 174.944 175.510 0.083 0.000 1.079 59 N CA -0.369 52.696 53.050 0.025 0.000 0.893 59 N CB 1.859 40.340 38.487 -0.010 0.000 1.512 59 N HN 0.556 nan 8.380 nan 0.000 0.497 60 E N 2.138 122.411 120.200 0.120 0.000 2.736 60 E HA 0.093 4.457 4.350 0.022 0.000 0.208 60 E C -0.286 176.360 176.600 0.076 0.000 0.996 60 E CA -0.363 56.102 56.400 0.109 0.000 1.104 60 E CB 0.583 30.374 29.700 0.152 0.000 1.111 60 E HN 0.488 nan 8.360 nan 0.000 0.455 61 D N 0.774 121.213 120.400 0.066 0.000 2.158 61 D HA -0.148 4.506 4.640 0.022 0.000 0.197 61 D C 1.726 178.049 176.300 0.038 0.000 0.995 61 D CA 1.180 55.215 54.000 0.059 0.000 0.846 61 D CB 0.055 40.883 40.800 0.047 0.000 0.941 61 D HN 0.025 nan 8.370 nan 0.000 0.456 62 S N -0.104 115.615 115.700 0.031 0.000 2.368 62 S HA -0.075 4.408 4.470 0.022 0.000 0.225 62 S C 2.122 176.732 174.600 0.015 0.000 1.030 62 S CA 0.551 58.761 58.200 0.018 0.000 0.999 62 S CB -0.132 63.079 63.200 0.018 0.000 0.844 62 S HN 0.258 nan 8.310 nan 0.000 0.459 63 L N 0.711 121.952 121.223 0.030 0.000 2.056 63 L HA -0.030 4.323 4.340 0.022 0.000 0.207 63 L C 2.166 179.044 176.870 0.014 0.000 1.078 63 L CA 0.994 55.852 54.840 0.030 0.000 0.749 63 L CB -0.509 41.583 42.059 0.055 0.000 0.901 63 L HN 0.284 nan 8.230 nan 0.000 0.433 64 I N 0.042 120.623 120.570 0.018 0.000 2.226 64 I HA -0.273 3.910 4.170 0.022 0.000 0.245 64 I C 2.155 178.209 176.117 -0.105 0.000 1.100 64 I CA 1.098 62.396 61.300 -0.003 0.000 1.374 64 I CB -0.383 37.668 38.000 0.085 0.000 1.057 64 I HN 0.346 nan 8.210 nan 0.000 0.413 65 N N 1.151 119.817 118.700 -0.058 0.000 2.188 65 N HA -0.101 4.652 4.740 0.022 0.000 0.184 65 N C 1.878 177.325 175.510 -0.104 0.000 1.018 65 N CA 1.529 54.526 53.050 -0.088 0.000 0.858 65 N CB -0.379 38.088 38.487 -0.034 0.000 0.989 65 N HN 0.345 nan 8.380 nan 0.000 0.426 66 A N 0.938 123.720 122.820 -0.064 0.000 1.930 66 A HA 0.108 4.441 4.320 0.022 0.000 0.217 66 A C 2.350 179.899 177.584 -0.059 0.000 1.175 66 A CA 1.703 53.712 52.037 -0.047 0.000 0.627 66 A CB -0.691 18.298 19.000 -0.019 0.000 0.815 66 A HN 0.300 nan 8.150 nan 0.000 0.443 67 A N -0.068 122.709 122.820 -0.071 0.000 1.898 67 A HA 0.205 4.538 4.320 0.022 0.000 0.216 67 A C 2.482 179.981 177.584 -0.142 0.000 1.181 67 A CA 1.890 53.910 52.037 -0.029 0.000 0.620 67 A CB -0.988 18.052 19.000 0.066 0.000 0.819 67 A HN 1.041 nan 8.150 nan 0.000 0.442 68 A N -0.183 122.333 122.820 -0.506 0.000 1.978 68 A HA 0.159 4.492 4.320 0.022 0.000 0.220 68 A C 2.327 179.795 177.584 -0.194 0.000 1.170 68 A CA 1.918 53.533 52.037 -0.703 0.000 0.636 68 A CB -0.783 17.714 19.000 -0.838 0.000 0.810 68 A HN 1.086 nan 8.150 nan 0.000 0.448 69 A N -1.267 121.478 122.820 -0.125 0.000 2.206 69 A HA 0.070 4.404 4.320 0.022 0.000 0.211 69 A C 1.004 178.584 177.584 -0.008 0.000 1.158 69 A CA 0.947 52.955 52.037 -0.048 0.000 0.761 69 A CB -0.368 18.606 19.000 -0.043 0.000 0.801 69 A HN 0.633 nan 8.150 nan 0.000 0.473 70 N N 0.068 118.775 118.700 0.012 0.000 2.700 70 N HA 0.149 4.902 4.740 0.022 0.000 0.242 70 N C 0.725 176.289 175.510 0.090 0.000 1.541 70 N CA 0.146 53.220 53.050 0.040 0.000 0.764 70 N CB 0.339 38.837 38.487 0.018 0.000 1.319 70 N HN 0.317 nan 8.380 nan 0.000 0.518 71 I N -1.898 118.765 120.570 0.156 0.000 2.264 71 I HA -0.163 4.020 4.170 0.022 0.000 0.248 71 I C 1.398 177.593 176.117 0.131 0.000 1.111 71 I CA 1.208 62.667 61.300 0.265 0.000 1.382 71 I CB -0.439 37.824 38.000 0.438 0.000 1.060 71 I HN 0.262 nan 8.210 nan 0.000 0.418 72 c N 2.324 121.005 118.600 0.134 0.000 2.485 72 c HA 0.142 4.726 4.570 0.022 0.000 0.283 72 c C 2.556 176.693 174.090 0.079 0.000 1.478 72 c CA 0.656 57.083 56.329 0.163 0.000 1.741 72 c CB -1.969 40.655 42.510 0.190 0.000 1.675 72 c HN 0.789 nan 8.230 nan 0.000 0.573 73 G N -0.795 108.003 108.800 -0.002 0.000 2.939 73 G HA2 -0.022 3.952 3.960 0.022 0.000 0.210 73 G HA3 -0.022 3.952 3.960 0.022 0.000 0.210 73 G C 1.630 176.431 174.900 -0.165 0.000 1.160 73 G CA 0.149 45.181 45.100 -0.113 0.000 0.770 73 G HN 0.436 nan 8.290 nan 0.000 0.543 74 Q N 0.360 120.110 119.800 -0.084 0.000 2.096 74 Q HA -0.049 4.304 4.340 0.022 0.000 0.197 74 Q C 2.413 178.375 176.000 -0.062 0.000 0.964 74 Q CA 1.000 56.782 55.803 -0.034 0.000 0.838 74 Q CB -0.548 28.251 28.738 0.102 0.000 0.906 74 Q HN 0.907 nan 8.270 nan 0.000 0.444 75 W N 1.594 122.798 121.300 -0.160 0.000 2.325 75 W HA -0.170 4.505 4.660 0.024 0.000 0.299 75 W C 1.488 177.975 176.519 -0.054 0.000 1.215 75 W CA 1.587 58.856 57.345 -0.126 0.000 1.244 75 W CB -1.169 28.190 29.460 -0.168 0.000 1.140 75 W HN 0.172 nan 8.180 nan 0.000 0.523 76 S N 0.462 115.724 115.700 -0.731 0.000 2.562 76 S HA 0.066 4.549 4.470 0.022 0.000 0.221 76 S C 0.839 175.271 174.600 -0.280 0.000 0.975 76 S CA 0.058 57.853 58.200 -0.675 0.000 0.918 76 S CB -0.258 62.217 63.200 -1.208 0.000 0.772 76 S HN 0.173 nan 8.310 nan 0.000 0.531 77 K N 1.501 121.793 120.400 -0.180 0.000 2.118 77 K HA 0.232 4.566 4.320 0.022 0.000 0.240 77 K C -0.731 175.866 176.600 -0.005 0.000 1.035 77 K CA -0.609 55.631 56.287 -0.078 0.000 0.899 77 K CB 0.128 32.604 32.500 -0.040 0.000 1.085 77 K HN 0.147 nan 8.250 nan 0.000 0.498 78 D N 2.592 123.002 120.400 0.017 0.000 2.382 78 D HA 0.106 4.759 4.640 0.022 0.000 0.245 78 D C -2.111 174.251 176.300 0.104 0.000 1.120 78 D CA -1.239 52.794 54.000 0.054 0.000 0.890 78 D CB 0.397 41.227 40.800 0.049 0.000 1.201 78 D HN 0.220 nan 8.370 nan 0.000 0.433 79 P HA 0.214 nan 4.420 nan 0.000 0.274 79 P C -0.449 177.027 177.300 0.294 0.000 1.231 79 P CA -0.448 62.806 63.100 0.256 0.000 0.790 79 P CB 1.188 33.061 31.700 0.288 0.000 0.951 80 R N 0.771 121.441 120.500 0.283 0.000 2.513 80 R HA 0.721 5.075 4.340 0.022 0.000 0.301 80 R C -0.190 176.030 176.300 -0.134 0.000 0.968 80 R CA -0.542 55.622 56.100 0.106 0.000 0.872 80 R CB 2.329 32.688 30.300 0.097 0.000 1.177 80 R HN 0.807 nan 8.270 nan 0.000 0.444 81 G N 0.914 109.375 108.800 -0.565 0.000 2.632 81 G HA2 0.339 4.313 3.960 0.022 0.000 0.292 81 G HA3 0.339 4.313 3.960 0.022 0.000 0.292 81 G C -1.623 172.743 174.900 -0.890 0.000 1.465 81 G CA -0.469 43.882 45.100 -1.248 0.000 0.824 81 G HN 0.259 nan 8.290 nan 0.000 0.509 82 V N 0.759 120.268 119.914 -0.675 0.000 2.407 82 V HA 0.489 4.622 4.120 0.022 0.000 0.278 82 V C 0.214 176.150 176.094 -0.263 0.000 1.037 82 V CA -0.485 61.587 62.300 -0.381 0.000 0.900 82 V CB 1.493 33.150 31.823 -0.277 0.000 0.983 82 V HN 0.788 nan 8.190 nan 0.000 0.459 83 E N 4.884 125.037 120.200 -0.079 0.000 2.134 83 E HA 0.457 4.820 4.350 0.022 0.000 0.278 83 E C -0.976 175.650 176.600 0.042 0.000 0.959 83 E CA -0.588 55.861 56.400 0.082 0.000 0.783 83 E CB 1.141 30.954 29.700 0.189 0.000 1.095 83 E HN 0.651 nan 8.360 nan 0.000 0.399 84 I N 5.433 126.041 120.570 0.062 0.000 2.377 84 I HA 0.222 4.405 4.170 0.022 0.000 0.282 84 I C 0.029 176.212 176.117 0.109 0.000 1.091 84 I CA -0.413 60.915 61.300 0.046 0.000 1.207 84 I CB 0.523 38.529 38.000 0.011 0.000 1.429 84 I HN 0.252 nan 8.210 nan 0.000 0.491 85 K N 5.858 126.330 120.400 0.119 0.000 2.213 85 K HA 0.257 4.590 4.320 0.022 0.000 0.270 85 K C 0.041 176.724 176.600 0.138 0.000 1.002 85 K CA -0.309 56.050 56.287 0.120 0.000 0.868 85 K CB 0.721 33.280 32.500 0.099 0.000 1.093 85 K HN 0.445 nan 8.250 nan 0.000 0.454 86 E N 2.214 122.481 120.200 0.112 0.000 2.199 86 E HA -0.266 4.097 4.350 0.022 0.000 0.208 86 E C -1.291 175.361 176.600 0.087 0.000 1.310 86 E CA 0.486 56.934 56.400 0.079 0.000 0.709 86 E CB -0.967 28.758 29.700 0.042 0.000 1.127 86 E HN 0.331 nan 8.360 nan 0.000 0.354 87 F N 0.803 120.758 119.950 0.009 0.000 2.430 87 F HA 0.217 4.758 4.527 0.022 0.000 0.362 87 F C 1.080 176.885 175.800 0.008 0.000 1.103 87 F CA -0.033 57.965 58.000 -0.003 0.000 1.045 87 F CB 1.060 40.053 39.000 -0.011 0.000 1.276 87 F HN -0.019 nan 8.300 nan 0.000 0.444 88 T N -0.099 114.373 114.554 -0.138 0.000 3.054 88 T HA 0.131 4.494 4.350 0.022 0.000 0.255 88 T C 1.491 176.165 174.700 -0.043 0.000 1.035 88 T CA -0.085 61.997 62.100 -0.030 0.000 0.941 88 T CB 0.028 68.869 68.868 -0.046 0.000 1.026 88 T HN 0.320 nan 8.240 nan 0.000 0.533 89 K N 1.817 122.115 120.400 -0.170 0.000 2.366 89 K HA 0.389 4.722 4.320 0.022 0.000 0.198 89 K C 0.864 177.555 176.600 0.151 0.000 1.044 89 K CA 0.645 56.901 56.287 -0.051 0.000 0.973 89 K CB -0.372 32.012 32.500 -0.193 0.000 0.767 89 K HN 0.653 nan 8.250 nan 0.000 0.475 90 G N 0.654 109.612 108.800 0.264 0.000 3.438 90 G HA2 -0.081 3.893 3.960 0.022 0.000 0.684 90 G HA3 -0.081 3.893 3.960 0.022 0.000 0.684 90 G C -1.183 173.864 174.900 0.245 0.000 1.192 90 G CA -0.383 44.849 45.100 0.220 0.000 1.013 90 G HN 0.176 nan 8.290 nan 0.000 0.530 91 I N 1.625 122.292 120.570 0.162 0.000 2.656 91 I HA 0.775 4.959 4.170 0.022 0.000 0.292 91 I C -0.584 175.555 176.117 0.037 0.000 1.144 91 I CA -0.690 60.639 61.300 0.048 0.000 1.038 91 I CB 2.204 40.123 38.000 -0.135 0.000 1.244 91 I HN 0.483 nan 8.210 nan 0.000 0.420 92 T N 7.979 122.545 114.554 0.020 0.000 2.812 92 T HA 0.553 4.917 4.350 0.022 0.000 0.282 92 T C -0.427 174.266 174.700 -0.012 0.000 0.990 92 T CA -0.266 61.843 62.100 0.016 0.000 0.960 92 T CB 1.148 70.036 68.868 0.033 0.000 0.948 92 T HN 0.318 nan 8.240 nan 0.000 0.438 93 I N 4.417 124.970 120.570 -0.028 0.000 2.359 93 I HA 0.494 4.678 4.170 0.022 0.000 0.284 93 I C -0.522 175.579 176.117 -0.027 0.000 1.018 93 I CA -0.661 60.622 61.300 -0.028 0.000 1.173 93 I CB 1.040 39.010 38.000 -0.050 0.000 1.326 93 I HN 0.499 nan 8.210 nan 0.000 0.462 94 I N 5.514 126.084 120.570 -0.000 0.000 2.433 94 I HA 0.634 4.818 4.170 0.022 0.000 0.292 94 I C 0.246 176.393 176.117 0.050 0.000 1.001 94 I CA -0.337 60.960 61.300 -0.005 0.000 1.119 94 I CB 1.626 39.612 38.000 -0.025 0.000 1.289 94 I HN 0.542 nan 8.210 nan 0.000 0.438 95 G N 5.408 114.241 108.800 0.055 0.000 2.400 95 G HA2 0.620 4.593 3.960 0.022 0.000 0.301 95 G HA3 0.620 4.593 3.960 0.022 0.000 0.301 95 G C -0.409 174.521 174.900 0.049 0.000 1.154 95 G CA -0.408 44.768 45.100 0.126 0.000 0.852 95 G HN 0.880 nan 8.290 nan 0.000 0.511 96 A N 2.224 125.061 122.820 0.028 0.000 2.332 96 A HA 0.450 4.783 4.320 0.022 0.000 0.258 96 A C 0.678 178.252 177.584 -0.016 0.000 1.087 96 A CA -0.706 51.322 52.037 -0.015 0.000 0.802 96 A CB 0.295 19.268 19.000 -0.045 0.000 1.042 96 A HN 0.684 nan 8.150 nan 0.000 0.489 97 N N 0.165 118.849 118.700 -0.027 0.000 2.458 97 N HA 0.277 5.031 4.740 0.022 0.000 0.258 97 N C 1.153 176.648 175.510 -0.024 0.000 1.219 97 N CA 1.650 54.685 53.050 -0.025 0.000 0.902 97 N CB 0.898 39.364 38.487 -0.034 0.000 1.076 97 N HN 1.273 nan 8.380 nan 0.000 0.455 98 G N 0.353 109.146 108.800 -0.013 0.000 2.199 98 G HA2 -0.307 3.667 3.960 0.022 0.000 0.254 98 G HA3 -0.307 3.667 3.960 0.022 0.000 0.254 98 G C 0.247 175.141 174.900 -0.010 0.000 0.982 98 G CA 0.486 45.578 45.100 -0.013 0.000 0.632 98 G HN 0.832 nan 8.290 nan 0.000 0.529 99 S N -0.136 115.562 115.700 -0.003 0.000 2.617 99 S HA 0.800 5.284 4.470 0.022 0.000 0.269 99 S C 0.120 174.785 174.600 0.109 0.000 1.292 99 S CA 0.783 58.987 58.200 0.007 0.000 1.010 99 S CB 2.076 65.279 63.200 0.006 0.000 0.944 99 S HN 2.083 nan 8.310 nan 0.000 0.536 100 S N -0.089 115.727 115.700 0.194 0.000 2.547 100 S HA 0.794 5.278 4.470 0.022 0.000 0.270 100 S C -1.042 173.671 174.600 0.187 0.000 1.150 100 S CA -0.614 57.687 58.200 0.167 0.000 0.850 100 S CB 1.086 64.355 63.200 0.116 0.000 1.118 100 S HN 1.841 nan 8.310 nan 0.000 0.461 101 A N 1.257 124.014 122.820 -0.105 0.000 2.422 101 A HA 0.717 5.050 4.320 0.022 0.000 0.302 101 A C -0.314 177.035 177.584 -0.391 0.000 1.041 101 A CA -0.772 50.978 52.037 -0.478 0.000 0.708 101 A CB 1.276 19.394 19.000 -1.470 0.000 1.257 101 A HN 0.941 nan 8.150 nan 0.000 0.414 102 N N 1.478 120.061 118.700 -0.194 0.000 2.389 102 N HA 0.329 5.083 4.740 0.022 0.000 0.260 102 N C -1.065 174.457 175.510 0.020 0.000 1.191 102 N CA 0.054 53.065 53.050 -0.065 0.000 0.885 102 N CB 0.079 38.597 38.487 0.051 0.000 1.162 102 N HN 0.574 nan 8.380 nan 0.000 0.512 103 F N -2.064 117.810 119.950 -0.126 0.000 2.626 103 F HA 0.778 5.319 4.527 0.023 0.000 0.311 103 F C 0.155 175.799 175.800 -0.259 0.000 1.088 103 F CA -1.128 56.760 58.000 -0.187 0.000 0.949 103 F CB 0.492 39.352 39.000 -0.233 0.000 1.322 103 F HN -0.228 nan 8.300 nan 0.000 0.461 104 G N 1.144 109.854 108.800 -0.150 0.000 2.531 104 G HA2 0.656 4.629 3.960 0.022 0.000 0.313 104 G HA3 0.656 4.629 3.960 0.022 0.000 0.313 104 G C -1.355 173.254 174.900 -0.485 0.000 1.238 104 G CA -0.963 43.974 45.100 -0.272 0.000 0.994 104 G HN 0.616 nan 8.290 nan 0.000 0.493 105 I N 0.433 120.796 120.570 -0.344 0.000 2.411 105 I HA 0.284 4.467 4.170 0.022 0.000 0.284 105 I C -1.318 174.778 176.117 -0.034 0.000 1.012 105 I CA -0.775 60.372 61.300 -0.255 0.000 1.119 105 I CB 1.453 39.389 38.000 -0.108 0.000 1.261 105 I HN 0.409 nan 8.210 nan 0.000 0.448 106 W N 7.489 128.804 121.300 0.024 0.000 2.318 106 W HA 0.526 5.199 4.660 0.022 0.000 0.315 106 W C -0.235 176.297 176.519 0.023 0.000 1.033 106 W CA -1.170 56.188 57.345 0.023 0.000 1.275 106 W CB 0.936 30.411 29.460 0.025 0.000 1.250 106 W HN 0.255 nan 8.180 nan 0.000 0.421 107 I N 3.607 124.314 120.570 0.229 0.000 2.331 107 I HA 0.352 4.536 4.170 0.022 0.000 0.292 107 I C 0.197 176.396 176.117 0.137 0.000 0.998 107 I CA -0.495 60.895 61.300 0.149 0.000 1.267 107 I CB 1.308 39.377 38.000 0.115 0.000 1.386 107 I HN 0.183 nan 8.210 nan 0.000 0.476 108 K N 6.246 126.718 120.400 0.121 0.000 2.513 108 K HA 0.326 4.660 4.320 0.022 0.000 0.251 108 K C -0.573 176.079 176.600 0.086 0.000 0.939 108 K CA -0.702 55.643 56.287 0.097 0.000 0.793 108 K CB 1.217 33.774 32.500 0.096 0.000 1.241 108 K HN 0.483 nan 8.250 nan 0.000 0.431 109 K N 1.073 121.515 120.400 0.069 0.000 3.003 109 K HA -0.172 4.161 4.320 0.022 0.000 0.257 109 K C -0.688 175.954 176.600 0.071 0.000 0.958 109 K CA 0.850 57.173 56.287 0.060 0.000 0.707 109 K CB -1.396 31.133 32.500 0.049 0.000 1.279 109 K HN 0.589 nan 8.250 nan 0.000 0.479 110 S N -0.565 115.187 115.700 0.087 0.000 2.801 110 S HA 0.727 5.211 4.470 0.022 0.000 0.312 110 S C -0.360 174.297 174.600 0.095 0.000 1.112 110 S CA -0.336 57.928 58.200 0.107 0.000 0.943 110 S CB 2.106 65.394 63.200 0.146 0.000 1.269 110 S HN 0.413 nan 8.310 nan 0.000 0.558 111 S N -0.275 115.490 115.700 0.109 0.000 2.567 111 S HA 0.562 5.045 4.470 0.022 0.000 0.270 111 S C -2.008 172.663 174.600 0.118 0.000 1.152 111 S CA -0.886 57.373 58.200 0.097 0.000 0.835 111 S CB 1.077 64.321 63.200 0.073 0.000 1.115 111 S HN 0.648 nan 8.310 nan 0.000 0.459 112 D N -0.078 120.390 120.400 0.114 0.000 2.746 112 D HA -0.095 4.559 4.640 0.022 0.000 0.241 112 D C -0.842 175.545 176.300 0.144 0.000 1.140 112 D CA 0.828 54.905 54.000 0.128 0.000 0.707 112 D CB -1.246 39.625 40.800 0.118 0.000 1.034 112 D HN 0.601 nan 8.370 nan 0.000 0.423 113 V N 0.474 120.472 119.914 0.140 0.000 2.540 113 V HA 0.561 4.694 4.120 0.022 0.000 0.302 113 V C 0.542 176.715 176.094 0.132 0.000 1.035 113 V CA -0.818 61.553 62.300 0.118 0.000 0.873 113 V CB 2.556 34.437 31.823 0.097 0.000 0.992 113 V HN 0.024 nan 8.190 nan 0.000 0.428 114 V N 4.983 124.957 119.914 0.101 0.000 2.540 114 V HA 0.549 4.682 4.120 0.022 0.000 0.302 114 V C -0.474 175.605 176.094 -0.024 0.000 1.035 114 V CA -0.602 61.743 62.300 0.074 0.000 0.873 114 V CB 2.174 34.059 31.823 0.104 0.000 0.992 114 V HN 0.608 nan 8.190 nan 0.000 0.428 115 V N 5.339 125.204 119.914 -0.081 0.000 2.407 115 V HA 0.538 4.671 4.120 0.022 0.000 0.291 115 V C -0.362 175.634 176.094 -0.162 0.000 1.018 115 V CA -0.391 61.850 62.300 -0.097 0.000 0.842 115 V CB 1.509 33.290 31.823 -0.070 0.000 0.996 115 V HN 0.962 nan 8.190 nan 0.000 0.426 116 Q N 2.853 122.567 119.800 -0.143 0.000 2.423 116 Q HA 0.468 4.821 4.340 0.022 0.000 0.278 116 Q C 0.031 175.982 176.000 -0.081 0.000 1.097 116 Q CA -0.973 54.738 55.803 -0.153 0.000 0.809 116 Q CB 1.902 30.511 28.738 -0.214 0.000 1.391 116 Q HN 0.687 nan 8.270 nan 0.000 0.428 117 N N 0.843 119.514 118.700 -0.048 0.000 2.721 117 N HA -0.160 4.594 4.740 0.022 0.000 0.249 117 N C -1.351 174.160 175.510 0.001 0.000 1.072 117 N CA 0.831 53.872 53.050 -0.014 0.000 0.710 117 N CB -0.153 38.311 38.487 -0.038 0.000 0.993 117 N HN 0.448 nan 8.380 nan 0.000 0.547 118 M N 0.313 119.901 119.600 -0.018 0.000 2.300 118 M HA 0.282 4.776 4.480 0.022 0.000 0.348 118 M C 0.628 176.919 176.300 -0.016 0.000 1.151 118 M CA -0.354 54.925 55.300 -0.035 0.000 1.046 118 M CB 1.698 34.226 32.600 -0.120 0.000 1.647 118 M HN 0.158 nan 8.290 nan 0.000 0.451 119 R N 3.955 124.462 120.500 0.012 0.000 2.247 119 R HA 0.642 4.995 4.340 0.022 0.000 0.329 119 R C -1.497 174.822 176.300 0.031 0.000 1.014 119 R CA -0.178 55.973 56.100 0.084 0.000 0.907 119 R CB 0.384 30.759 30.300 0.124 0.000 1.146 119 R HN 0.726 nan 8.270 nan 0.000 0.499 120 I N 3.336 123.883 120.570 -0.038 0.000 2.433 120 I HA 0.595 4.779 4.170 0.022 0.000 0.292 120 I C 0.195 176.027 176.117 -0.476 0.000 1.001 120 I CA -0.761 60.394 61.300 -0.243 0.000 1.119 120 I CB 2.288 40.114 38.000 -0.289 0.000 1.289 120 I HN 0.769 nan 8.210 nan 0.000 0.438 121 G N 3.003 111.397 108.800 -0.676 0.000 2.673 121 G HA2 0.464 4.438 3.960 0.022 0.000 0.292 121 G HA3 0.464 4.438 3.960 0.022 0.000 0.292 121 G C -1.200 173.312 174.900 -0.647 0.000 1.450 121 G CA -0.574 43.762 45.100 -1.272 0.000 0.837 121 G HN 0.540 nan 8.290 nan 0.000 0.505 122 Y N -1.114 118.690 120.300 -0.827 0.000 3.078 122 Y HA -0.212 4.352 4.550 0.022 0.000 0.202 122 Y C 1.108 176.918 175.900 -0.150 0.000 1.322 122 Y CA 0.099 57.883 58.100 -0.526 0.000 1.118 122 Y CB -1.665 36.634 38.460 -0.269 0.000 1.343 122 Y HN 0.441 nan 8.280 nan 0.000 0.499 123 L N 3.068 124.260 121.223 -0.052 0.000 2.426 123 L HA 0.217 4.570 4.340 0.022 0.000 0.271 123 L C -1.417 175.635 176.870 0.303 0.000 1.169 123 L CA -1.707 53.204 54.840 0.118 0.000 0.836 123 L CB 0.475 42.585 42.059 0.084 0.000 1.112 123 L HN 0.018 nan 8.230 nan 0.000 0.465 124 P HA 0.166 nan 4.420 nan 0.000 0.279 124 P C 0.336 177.751 177.300 0.192 0.000 1.276 124 P CA -0.070 63.147 63.100 0.194 0.000 0.801 124 P CB 1.139 32.915 31.700 0.125 0.000 1.127 125 G N -0.591 108.297 108.800 0.146 0.000 2.160 125 G HA2 -0.223 3.750 3.960 0.022 0.000 0.244 125 G HA3 -0.223 3.750 3.960 0.022 0.000 0.244 125 G C 1.054 176.050 174.900 0.160 0.000 1.022 125 G CA 0.205 45.394 45.100 0.147 0.000 0.741 125 G HN 0.769 nan 8.290 nan 0.000 0.508 126 G N 0.259 109.168 108.800 0.182 0.000 2.450 126 G HA2 0.153 4.126 3.960 0.022 0.000 0.220 126 G HA3 0.153 4.126 3.960 0.022 0.000 0.220 126 G C 1.808 176.774 174.900 0.110 0.000 1.130 126 G CA 2.103 47.293 45.100 0.150 0.000 0.760 126 G HN 1.672 nan 8.290 nan 0.000 0.557 127 A N -0.433 122.491 122.820 0.173 0.000 2.206 127 A HA 0.268 4.601 4.320 0.022 0.000 0.211 127 A C 1.624 179.258 177.584 0.083 0.000 1.158 127 A CA 0.753 52.872 52.037 0.138 0.000 0.761 127 A CB 0.045 19.230 19.000 0.308 0.000 0.801 127 A HN 0.344 nan 8.150 nan 0.000 0.473 128 K N -0.132 120.309 120.400 0.069 0.000 2.934 128 K HA 0.181 4.514 4.320 0.022 0.000 0.210 128 K C -0.843 175.730 176.600 -0.044 0.000 1.122 128 K CA -0.168 56.130 56.287 0.018 0.000 1.033 128 K CB 0.475 32.995 32.500 0.034 0.000 0.779 128 K HN 0.132 nan 8.250 nan 0.000 0.459 129 D N 0.978 121.348 120.400 -0.050 0.000 2.775 129 D HA -0.118 4.535 4.640 0.022 0.000 0.235 129 D C 0.249 176.469 176.300 -0.133 0.000 1.120 129 D CA 0.880 54.805 54.000 -0.126 0.000 0.708 129 D CB -0.922 39.736 40.800 -0.236 0.000 1.084 129 D HN 0.586 nan 8.370 nan 0.000 0.434 130 G N 1.234 110.062 108.800 0.047 0.000 3.197 130 G HA2 0.138 4.111 3.960 0.022 0.000 0.257 130 G HA3 0.138 4.111 3.960 0.022 0.000 0.257 130 G C 0.241 175.291 174.900 0.249 0.000 0.835 130 G CA -0.404 44.825 45.100 0.215 0.000 2.001 130 G HN 0.209 nan 8.290 nan 0.000 0.625 131 D N 0.826 121.352 120.400 0.210 0.000 2.382 131 D HA 0.082 4.735 4.640 0.022 0.000 0.240 131 D C 1.610 178.128 176.300 0.363 0.000 1.146 131 D CA -0.097 54.040 54.000 0.227 0.000 0.897 131 D CB 1.163 42.040 40.800 0.128 0.000 1.197 131 D HN 0.134 nan 8.370 nan 0.000 0.432 132 M N 0.492 120.187 119.600 0.159 0.000 2.160 132 M HA 0.066 4.560 4.480 0.022 0.000 0.264 132 M C 0.415 176.763 176.300 0.080 0.000 1.073 132 M CA 1.039 56.369 55.300 0.050 0.000 1.142 132 M CB 0.357 32.914 32.600 -0.071 0.000 1.358 132 M HN 0.209 nan 8.290 nan 0.000 0.422 133 I N 0.128 120.774 120.570 0.126 0.000 2.607 133 I HA 0.377 4.560 4.170 0.022 0.000 0.290 133 I C -0.742 175.491 176.117 0.192 0.000 1.129 133 I CA -0.395 60.990 61.300 0.142 0.000 1.042 133 I CB 2.174 40.212 38.000 0.062 0.000 1.242 133 I HN 0.162 nan 8.210 nan 0.000 0.421 134 R N 4.735 125.389 120.500 0.256 0.000 2.561 134 R HA 0.755 5.108 4.340 0.022 0.000 0.297 134 R C -1.882 174.508 176.300 0.151 0.000 0.969 134 R CA -0.460 55.746 56.100 0.176 0.000 0.879 134 R CB 2.165 32.541 30.300 0.126 0.000 1.178 134 R HN 0.403 nan 8.270 nan 0.000 0.445 135 V N 4.036 124.015 119.914 0.109 0.000 2.349 135 V HA 0.296 4.430 4.120 0.022 0.000 0.284 135 V C -0.984 175.157 176.094 0.079 0.000 1.014 135 V CA -0.693 61.666 62.300 0.098 0.000 0.826 135 V CB 1.312 33.190 31.823 0.092 0.000 1.009 135 V HN 0.711 nan 8.190 nan 0.000 0.431 136 D N 3.659 124.104 120.400 0.075 0.000 2.492 136 D HA 0.319 4.973 4.640 0.022 0.000 0.248 136 D C 0.098 176.431 176.300 0.055 0.000 1.101 136 D CA -0.176 53.857 54.000 0.056 0.000 0.840 136 D CB 1.397 42.223 40.800 0.043 0.000 1.209 136 D HN 0.580 nan 8.370 nan 0.000 0.524 137 D N 2.179 122.607 120.400 0.046 0.000 2.701 137 D HA -0.166 4.487 4.640 0.022 0.000 0.235 137 D C -0.883 175.448 176.300 0.051 0.000 1.155 137 D CA 0.866 54.892 54.000 0.043 0.000 0.649 137 D CB -0.958 39.864 40.800 0.037 0.000 1.050 137 D HN 0.160 nan 8.370 nan 0.000 0.425 138 S N 0.709 116.444 115.700 0.059 0.000 2.746 138 S HA 0.396 4.879 4.470 0.022 0.000 0.273 138 S C -2.282 172.358 174.600 0.067 0.000 1.172 138 S CA -0.937 57.304 58.200 0.068 0.000 1.116 138 S CB 3.118 66.367 63.200 0.081 0.000 1.057 138 S HN 0.019 nan 8.310 nan 0.000 0.483 139 P HA 0.330 nan 4.420 nan 0.000 0.278 139 P C -0.560 176.784 177.300 0.073 0.000 1.258 139 P CA -0.430 62.707 63.100 0.061 0.000 0.811 139 P CB 0.332 32.063 31.700 0.051 0.000 1.063 140 N N -1.419 117.325 118.700 0.073 0.000 2.696 140 N HA -0.098 4.655 4.740 0.022 0.000 0.256 140 N C -0.993 174.584 175.510 0.111 0.000 1.031 140 N CA 0.602 53.701 53.050 0.081 0.000 0.730 140 N CB -1.514 37.017 38.487 0.073 0.000 0.894 140 N HN 0.184 nan 8.380 nan 0.000 0.544 141 V N 0.757 120.745 119.914 0.122 0.000 2.495 141 V HA 0.493 4.626 4.120 0.022 0.000 0.298 141 V C -0.156 176.079 176.094 0.234 0.000 1.031 141 V CA -0.744 61.651 62.300 0.158 0.000 0.871 141 V CB 2.145 34.041 31.823 0.121 0.000 0.988 141 V HN 0.382 nan 8.190 nan 0.000 0.432 142 W N 5.719 127.034 121.300 0.025 0.000 2.393 142 W HA 0.661 5.334 4.660 0.022 0.000 0.315 142 W C -1.097 175.429 176.519 0.013 0.000 1.009 142 W CA -1.292 56.063 57.345 0.016 0.000 1.313 142 W CB 1.515 30.995 29.460 0.033 0.000 1.269 142 W HN 0.313 nan 8.180 nan 0.000 0.420 143 V N 6.734 126.709 119.914 0.102 0.000 2.334 143 V HA 0.209 4.343 4.120 0.022 0.000 0.267 143 V C -0.484 175.495 176.094 -0.191 0.000 1.040 143 V CA -0.189 62.070 62.300 -0.067 0.000 0.866 143 V CB 0.853 32.675 31.823 -0.001 0.000 1.019 143 V HN 0.470 nan 8.190 nan 0.000 0.468 144 D N 1.999 122.163 120.400 -0.392 0.000 2.738 144 D HA 0.511 5.164 4.640 0.022 0.000 0.237 144 D C -0.104 176.097 176.300 -0.166 0.000 1.123 144 D CA -0.554 53.207 54.000 -0.399 0.000 0.856 144 D CB 1.016 41.204 40.800 -1.021 0.000 1.552 144 D HN 0.679 nan 8.370 nan 0.000 0.480 145 H N 1.103 120.117 119.070 -0.094 0.000 2.677 145 H HA -0.167 4.403 4.556 0.023 0.000 0.321 145 H C -0.765 174.534 175.328 -0.047 0.000 1.171 145 H CA 0.861 56.884 56.048 -0.041 0.000 1.139 145 H CB -1.125 28.571 29.762 -0.110 0.000 1.515 145 H HN 0.293 nan 8.280 nan 0.000 0.423 146 N N 0.811 119.528 118.700 0.029 0.000 2.381 146 N HA 0.325 5.078 4.740 0.022 0.000 0.294 146 N C -0.370 175.170 175.510 0.050 0.000 1.216 146 N CA -0.810 52.252 53.050 0.019 0.000 0.803 146 N CB 2.053 40.520 38.487 -0.033 0.000 1.372 146 N HN 0.429 nan 8.380 nan 0.000 0.500 147 E N 1.382 121.617 120.200 0.058 0.000 2.185 147 E HA 0.393 4.756 4.350 0.022 0.000 0.261 147 E C -1.407 175.232 176.600 0.064 0.000 0.879 147 E CA -0.430 56.015 56.400 0.075 0.000 0.756 147 E CB 0.703 30.472 29.700 0.115 0.000 1.152 147 E HN 0.384 nan 8.360 nan 0.000 0.416 148 L N 6.276 127.472 121.223 -0.045 0.000 2.349 148 L HA 0.609 4.963 4.340 0.022 0.000 0.278 148 L C -0.805 175.914 176.870 -0.253 0.000 0.996 148 L CA -0.962 53.803 54.840 -0.125 0.000 0.825 148 L CB 0.505 42.480 42.059 -0.140 0.000 1.243 148 L HN 0.487 nan 8.230 nan 0.000 0.412 149 F N 1.613 121.193 119.950 -0.617 0.000 2.662 149 F HA 0.993 5.533 4.527 0.021 0.000 0.312 149 F C -0.405 174.859 175.800 -0.892 0.000 1.113 149 F CA -0.696 56.785 58.000 -0.866 0.000 0.951 149 F CB 1.404 39.611 39.000 -1.321 0.000 1.344 149 F HN 0.510 nan 8.300 nan 0.000 0.462 150 A N 0.699 122.930 122.820 -0.983 0.000 5.519 150 A HA 0.968 5.301 4.320 0.022 0.000 0.158 150 A C -1.702 175.308 177.584 -0.957 0.000 0.860 150 A CA -0.296 50.770 52.037 -1.619 0.000 1.134 150 A CB 0.197 18.269 19.000 -1.547 0.000 2.248 150 A HN 2.051 nan 8.150 nan 0.000 1.056 151 A N 0.232 122.773 122.820 -0.466 0.000 2.359 151 A HA 0.612 4.946 4.320 0.022 0.000 0.303 151 A C -0.907 176.764 177.584 0.145 0.000 1.066 151 A CA -0.485 51.578 52.037 0.042 0.000 0.730 151 A CB 0.748 19.949 19.000 0.335 0.000 1.211 151 A HN 0.746 nan 8.150 nan 0.000 0.439 152 N N 1.989 120.762 118.700 0.122 0.000 2.819 152 N HA 0.233 4.986 4.740 0.022 0.000 0.284 152 N C -0.646 174.994 175.510 0.216 0.000 1.196 152 N CA 0.608 53.735 53.050 0.129 0.000 1.114 152 N CB -0.759 37.781 38.487 0.088 0.000 1.437 152 N HN 0.801 nan 8.380 nan 0.000 0.518 153 H N -0.374 118.767 119.070 0.117 0.000 3.085 153 H HA 0.390 4.959 4.556 0.021 0.000 0.356 153 H C -1.738 173.632 175.328 0.072 0.000 1.178 153 H CA -0.766 55.340 56.048 0.096 0.000 1.214 153 H CB 1.029 30.863 29.762 0.120 0.000 1.881 153 H HN 0.181 nan 8.280 nan 0.000 0.538 154 E N 3.361 123.139 120.200 -0.703 0.000 2.145 154 E HA 0.384 4.748 4.350 0.022 0.000 0.270 154 E C -0.960 175.213 176.600 -0.712 0.000 0.906 154 E CA -0.519 55.562 56.400 -0.531 0.000 0.761 154 E CB 0.654 30.170 29.700 -0.307 0.000 1.116 154 E HN 0.651 nan 8.360 nan 0.000 0.408 155 c N 4.275 122.639 118.600 -0.393 0.000 2.605 155 c HA 0.323 4.906 4.570 0.022 0.000 0.404 155 c C -0.089 173.896 174.090 -0.176 0.000 1.284 155 c CA -0.585 55.655 56.329 -0.148 0.000 2.199 155 c CB -0.311 42.211 42.510 0.020 0.000 2.647 155 c HN 0.814 nan 8.230 nan 0.000 0.604 156 D N -0.099 120.252 120.400 -0.082 0.000 2.329 156 D HA 0.474 5.128 4.640 0.022 0.000 0.246 156 D C 0.906 177.146 176.300 -0.101 0.000 1.111 156 D CA 0.354 54.295 54.000 -0.099 0.000 0.941 156 D CB 0.351 41.123 40.800 -0.047 0.000 1.169 156 D HN 1.034 nan 8.370 nan 0.000 0.441 157 G N 0.353 109.070 108.800 -0.138 0.000 2.147 157 G HA2 -0.225 3.749 3.960 0.022 0.000 0.244 157 G HA3 -0.225 3.749 3.960 0.022 0.000 0.244 157 G C 0.289 174.989 174.900 -0.334 0.000 1.005 157 G CA 0.414 45.434 45.100 -0.132 0.000 0.713 157 G HN 1.088 nan 8.290 nan 0.000 0.515 158 T N -1.487 112.732 114.554 -0.557 0.000 2.907 158 T HA 0.659 5.022 4.350 0.022 0.000 0.284 158 T C -2.407 171.895 174.700 -0.662 0.000 1.004 158 T CA -1.950 59.497 62.100 -1.089 0.000 1.063 158 T CB 2.439 70.630 68.868 -1.127 0.000 0.992 158 T HN 0.001 nan 8.240 nan 0.000 0.483 159 P HA 0.120 nan 4.420 nan 0.000 0.261 159 P C 0.185 177.334 177.300 -0.252 0.000 1.183 159 P CA 0.663 63.576 63.100 -0.312 0.000 0.761 159 P CB 0.035 31.609 31.700 -0.210 0.000 0.785 160 D N 1.869 122.160 120.400 -0.182 0.000 3.077 160 D HA -0.218 4.436 4.640 0.022 0.000 0.217 160 D C -0.076 176.123 176.300 -0.169 0.000 1.162 160 D CA 0.755 54.666 54.000 -0.149 0.000 0.943 160 D CB -1.646 39.080 40.800 -0.123 0.000 1.122 160 D HN 0.541 nan 8.370 nan 0.000 0.413 161 N N -0.169 118.400 118.700 -0.218 0.000 2.716 161 N HA -0.251 4.502 4.740 0.022 0.000 0.250 161 N C 0.153 175.543 175.510 -0.199 0.000 1.033 161 N CA 1.615 54.532 53.050 -0.221 0.000 0.727 161 N CB -0.621 37.765 38.487 -0.169 0.000 0.950 161 N HN 0.540 nan 8.380 nan 0.000 0.541 162 D N -2.106 118.170 120.400 -0.207 0.000 2.480 162 D HA 0.051 4.705 4.640 0.022 0.000 0.276 162 D C 0.786 177.000 176.300 -0.143 0.000 1.294 162 D CA 0.783 54.691 54.000 -0.154 0.000 0.829 162 D CB 0.362 41.089 40.800 -0.122 0.000 1.242 162 D HN 0.280 nan 8.370 nan 0.000 0.513 163 T N -2.847 111.581 114.554 -0.211 0.000 3.214 163 T HA 0.152 4.515 4.350 0.022 0.000 0.264 163 T C 1.477 176.068 174.700 -0.182 0.000 1.012 163 T CA 0.005 62.005 62.100 -0.167 0.000 0.901 163 T CB 0.253 69.021 68.868 -0.166 0.000 1.070 163 T HN -0.223 nan 8.240 nan 0.000 0.561 164 T N 1.812 116.217 114.554 -0.249 0.000 2.759 164 T HA 0.140 4.503 4.350 0.022 0.000 0.269 164 T C -0.263 174.130 174.700 -0.513 0.000 1.042 164 T CA 1.167 63.071 62.100 -0.327 0.000 1.140 164 T CB -0.254 68.433 68.868 -0.302 0.000 0.864 164 T HN 0.459 nan 8.240 nan 0.000 0.455 165 F N -0.465 119.503 119.950 0.030 0.000 2.631 165 F HA 0.496 5.036 4.527 0.021 0.000 0.308 165 F C 0.100 175.899 175.800 -0.003 0.000 1.097 165 F CA -1.597 56.415 58.000 0.021 0.000 0.952 165 F CB 1.658 40.643 39.000 -0.025 0.000 1.307 165 F HN -0.285 nan 8.300 nan 0.000 0.450 166 E N 0.241 120.583 120.200 0.237 0.000 4.111 166 E HA 0.495 4.859 4.350 0.022 0.000 0.312 166 E C -0.397 176.255 176.600 0.086 0.000 1.208 166 E CA -0.130 56.341 56.400 0.117 0.000 1.785 166 E CB 0.769 30.525 29.700 0.093 0.000 1.660 166 E HN 0.556 nan 8.360 nan 0.000 0.734 167 S N -0.672 115.062 115.700 0.057 0.000 2.693 167 S HA 0.486 4.970 4.470 0.022 0.000 0.276 167 S C 0.698 175.313 174.600 0.025 0.000 1.192 167 S CA -0.111 58.113 58.200 0.041 0.000 0.994 167 S CB 1.523 64.752 63.200 0.049 0.000 1.012 167 S HN 0.566 nan 8.310 nan 0.000 0.550 168 A N 0.495 123.326 122.820 0.019 0.000 1.887 168 A HA 0.391 4.724 4.320 0.022 0.000 0.212 168 A C 0.368 177.978 177.584 0.043 0.000 1.198 168 A CA 0.521 52.556 52.037 -0.004 0.000 0.628 168 A CB 0.015 19.007 19.000 -0.013 0.000 0.847 168 A HN 0.599 nan 8.150 nan 0.000 0.449 169 V N 1.884 121.851 119.914 0.087 0.000 2.538 169 V HA 0.253 4.386 4.120 0.022 0.000 0.265 169 V C -1.915 174.259 176.094 0.134 0.000 0.977 169 V CA -0.961 61.409 62.300 0.116 0.000 0.852 169 V CB 0.998 32.909 31.823 0.147 0.000 1.058 169 V HN 0.281 nan 8.190 nan 0.000 0.462 170 D N 3.644 124.108 120.400 0.107 0.000 2.264 170 D HA 0.616 5.269 4.640 0.022 0.000 0.250 170 D C -0.291 176.068 176.300 0.099 0.000 1.113 170 D CA 0.233 54.290 54.000 0.095 0.000 0.871 170 D CB 1.961 42.795 40.800 0.057 0.000 1.167 170 D HN 0.386 nan 8.370 nan 0.000 0.447 171 I N 2.739 123.373 120.570 0.107 0.000 2.466 171 I HA 0.360 4.543 4.170 0.022 0.000 0.289 171 I C 0.041 176.206 176.117 0.080 0.000 1.026 171 I CA -0.711 60.648 61.300 0.099 0.000 1.078 171 I CB 1.476 39.548 38.000 0.121 0.000 1.249 171 I HN 0.262 nan 8.210 nan 0.000 0.429 172 K N 3.748 124.185 120.400 0.062 0.000 2.499 172 K HA 0.890 5.223 4.320 0.022 0.000 0.277 172 K C 0.064 176.689 176.600 0.041 0.000 1.025 172 K CA -0.704 55.612 56.287 0.048 0.000 0.900 172 K CB 1.524 34.044 32.500 0.033 0.000 1.494 172 K HN 0.701 nan 8.250 nan 0.000 0.442 173 G N 0.272 109.091 108.800 0.033 0.000 2.569 173 G HA2 -0.185 3.789 3.960 0.022 0.000 0.259 173 G HA3 -0.185 3.789 3.960 0.022 0.000 0.259 173 G C 0.268 175.186 174.900 0.030 0.000 1.263 173 G CA 0.000 45.117 45.100 0.028 0.000 0.928 173 G HN 1.265 nan 8.290 nan 0.000 0.572 174 A N -0.325 122.512 122.820 0.028 0.000 2.916 174 A HA 0.568 4.902 4.320 0.022 0.000 0.254 174 A C 1.143 178.747 177.584 0.032 0.000 1.544 174 A CA 1.203 53.256 52.037 0.026 0.000 1.224 174 A CB -0.542 18.471 19.000 0.023 0.000 1.012 174 A HN 1.475 nan 8.150 nan 0.000 0.636 175 S N 1.657 117.379 115.700 0.038 0.000 4.120 175 S HA 0.043 4.527 4.470 0.022 0.000 0.196 175 S C 1.019 175.639 174.600 0.034 0.000 1.447 175 S CA -0.575 57.652 58.200 0.045 0.000 0.939 175 S CB -0.351 62.882 63.200 0.055 0.000 1.496 175 S HN 0.663 nan 8.310 nan 0.000 0.460 176 N N 2.251 120.966 118.700 0.026 0.000 2.137 176 N HA -0.099 4.654 4.740 0.022 0.000 0.190 176 N C 0.824 176.332 175.510 -0.002 0.000 1.017 176 N CA 1.169 54.224 53.050 0.008 0.000 0.859 176 N CB -0.134 38.359 38.487 0.010 0.000 1.002 176 N HN 0.638 nan 8.380 nan 0.000 0.428 177 T N -1.859 112.713 114.554 0.030 0.000 2.937 177 T HA 0.685 5.048 4.350 0.022 0.000 0.297 177 T C -0.586 174.154 174.700 0.067 0.000 0.991 177 T CA -0.819 61.315 62.100 0.057 0.000 0.990 177 T CB 2.094 71.016 68.868 0.090 0.000 0.991 177 T HN -0.205 nan 8.240 nan 0.000 0.440 178 V N 2.295 122.251 119.914 0.069 0.000 2.932 178 V HA 0.689 4.822 4.120 0.022 0.000 0.307 178 V C -0.400 175.706 176.094 0.020 0.000 1.147 178 V CA -0.794 61.535 62.300 0.049 0.000 0.951 178 V CB 2.595 34.433 31.823 0.025 0.000 1.031 178 V HN 1.094 nan 8.190 nan 0.000 0.426 179 T N 3.062 117.643 114.554 0.044 0.000 2.824 179 T HA 0.636 4.999 4.350 0.022 0.000 0.282 179 T C -0.742 174.021 174.700 0.104 0.000 0.993 179 T CA -0.448 61.671 62.100 0.032 0.000 0.967 179 T CB 1.703 70.557 68.868 -0.023 0.000 0.960 179 T HN 0.399 nan 8.240 nan 0.000 0.441 180 V N 3.981 123.850 119.914 -0.075 0.000 2.325 180 V HA 0.633 4.767 4.120 0.022 0.000 0.280 180 V C -0.147 175.868 176.094 -0.132 0.000 1.016 180 V CA -0.717 61.545 62.300 -0.062 0.000 0.818 180 V CB 0.963 32.711 31.823 -0.125 0.000 1.019 180 V HN 1.049 nan 8.190 nan 0.000 0.434 181 S N 2.699 118.320 115.700 -0.132 0.000 2.570 181 S HA 0.735 5.219 4.470 0.022 0.000 0.286 181 S C -0.454 174.015 174.600 -0.219 0.000 1.099 181 S CA -0.713 57.266 58.200 -0.368 0.000 0.913 181 S CB 1.201 64.042 63.200 -0.599 0.000 1.085 181 S HN 0.709 nan 8.310 nan 0.000 0.480 182 Y N -0.329 119.766 120.300 -0.342 0.000 3.721 182 Y HA -0.223 4.341 4.550 0.023 0.000 0.218 182 Y C 0.103 175.808 175.900 -0.325 0.000 1.188 182 Y CA 0.618 58.462 58.100 -0.427 0.000 1.607 182 Y CB -2.010 35.820 38.460 -1.049 0.000 1.496 182 Y HN 0.707 nan 8.280 nan 0.000 0.626 183 N N 0.213 118.830 118.700 -0.138 0.000 2.487 183 N HA 0.240 4.993 4.740 0.022 0.000 0.292 183 N C -0.921 174.589 175.510 0.001 0.000 1.108 183 N CA -0.598 52.412 53.050 -0.067 0.000 0.956 183 N CB 1.154 39.580 38.487 -0.102 0.000 1.176 183 N HN 0.134 nan 8.380 nan 0.000 0.484 184 Y N 2.396 122.649 120.300 -0.079 0.000 2.417 184 Y HA 0.461 5.024 4.550 0.021 0.000 0.336 184 Y C -0.805 175.063 175.900 -0.054 0.000 0.961 184 Y CA -1.215 56.846 58.100 -0.066 0.000 1.215 184 Y CB -0.014 38.456 38.460 0.016 0.000 1.120 184 Y HN 0.374 nan 8.280 nan 0.000 0.499 185 I N 8.095 128.571 120.570 -0.156 0.000 2.355 185 I HA 0.308 4.491 4.170 0.022 0.000 0.288 185 I C -0.974 175.021 176.117 -0.203 0.000 0.999 185 I CA -0.555 60.606 61.300 -0.231 0.000 1.163 185 I CB 0.801 38.701 38.000 -0.166 0.000 1.316 185 I HN 0.679 nan 8.210 nan 0.000 0.454 186 H N 2.563 121.404 119.070 -0.383 0.000 2.930 186 H HA 0.668 5.237 4.556 0.022 0.000 0.371 186 H C 0.274 175.498 175.328 -0.172 0.000 1.169 186 H CA -0.944 54.922 56.048 -0.303 0.000 1.157 186 H CB 1.672 31.129 29.762 -0.509 0.000 1.789 186 H HN 0.710 nan 8.280 nan 0.000 0.547 187 G N 0.712 109.505 108.800 -0.011 0.000 2.314 187 G HA2 -0.156 3.818 3.960 0.022 0.000 0.292 187 G HA3 -0.156 3.818 3.960 0.022 0.000 0.292 187 G C -0.685 174.131 174.900 -0.140 0.000 1.059 187 G CA 0.318 45.391 45.100 -0.044 0.000 0.982 187 G HN 0.660 nan 8.290 nan 0.000 0.505 188 V N 0.456 120.322 119.914 -0.080 0.000 2.577 188 V HA 0.406 4.539 4.120 0.022 0.000 0.303 188 V C 1.303 177.397 176.094 0.001 0.000 1.042 188 V CA -0.271 61.979 62.300 -0.083 0.000 0.872 188 V CB 1.724 33.488 31.823 -0.098 0.000 0.998 188 V HN 0.347 nan 8.190 nan 0.000 0.423 189 K N 3.063 123.479 120.400 0.027 0.000 1.991 189 K HA 0.091 4.425 4.320 0.022 0.000 0.207 189 K C 0.340 176.957 176.600 0.029 0.000 1.045 189 K CA 1.098 57.408 56.287 0.038 0.000 0.937 189 K CB 0.185 32.714 32.500 0.048 0.000 0.720 189 K HN 0.525 nan 8.250 nan 0.000 0.438 190 K N 1.540 121.958 120.400 0.031 0.000 2.419 190 K HA 0.154 4.487 4.320 0.022 0.000 0.244 190 K C 0.757 177.380 176.600 0.039 0.000 1.045 190 K CA -0.444 55.861 56.287 0.031 0.000 1.004 190 K CB 1.982 34.497 32.500 0.026 0.000 1.376 190 K HN -0.121 nan 8.250 nan 0.000 0.460 191 V N 1.387 121.331 119.914 0.050 0.000 2.233 191 V HA -0.140 3.993 4.120 0.022 0.000 0.247 191 V C 1.049 177.199 176.094 0.093 0.000 1.050 191 V CA 1.670 64.018 62.300 0.081 0.000 1.010 191 V CB -0.287 31.612 31.823 0.127 0.000 0.637 191 V HN 0.954 nan 8.190 nan 0.000 0.444 192 G N -1.454 107.399 108.800 0.088 0.000 2.633 192 G HA2 0.495 4.469 3.960 0.022 0.000 0.299 192 G HA3 0.495 4.469 3.960 0.022 0.000 0.299 192 G C -1.432 173.532 174.900 0.105 0.000 1.501 192 G CA -0.797 44.369 45.100 0.111 0.000 0.887 192 G HN 0.140 nan 8.290 nan 0.000 0.561 193 L N 0.679 121.964 121.223 0.104 0.000 2.439 193 L HA 0.607 4.961 4.340 0.022 0.000 0.259 193 L C -0.212 176.741 176.870 0.138 0.000 1.129 193 L CA -0.607 54.293 54.840 0.100 0.000 0.803 193 L CB 1.538 43.641 42.059 0.073 0.000 1.161 193 L HN 0.565 nan 8.230 nan 0.000 0.462 194 D N 1.270 121.750 120.400 0.133 0.000 2.621 194 D HA 0.443 5.096 4.640 0.022 0.000 0.274 194 D C -0.483 175.883 176.300 0.110 0.000 1.215 194 D CA 0.029 54.122 54.000 0.155 0.000 0.810 194 D CB 0.638 41.566 40.800 0.212 0.000 1.248 194 D HN 0.721 nan 8.370 nan 0.000 0.517 195 G N 0.826 109.677 108.800 0.085 0.000 3.326 195 G HA2 -0.001 3.973 3.960 0.022 0.000 0.681 195 G HA3 -0.001 3.973 3.960 0.022 0.000 0.681 195 G C 0.733 175.665 174.900 0.053 0.000 1.255 195 G CA -0.096 45.042 45.100 0.063 0.000 0.976 195 G HN 0.505 nan 8.290 nan 0.000 0.563 196 S N -0.408 115.314 115.700 0.038 0.000 2.496 196 S HA 0.509 4.993 4.470 0.022 0.000 0.224 196 S C 1.241 175.854 174.600 0.022 0.000 0.996 196 S CA 1.423 59.639 58.200 0.026 0.000 0.927 196 S CB 0.052 63.260 63.200 0.014 0.000 0.774 196 S HN 2.400 nan 8.310 nan 0.000 0.524 197 S N -0.873 114.842 115.700 0.025 0.000 2.643 197 S HA 0.521 5.004 4.470 0.022 0.000 0.270 197 S C 0.484 175.099 174.600 0.024 0.000 1.166 197 S CA -0.181 58.032 58.200 0.021 0.000 0.815 197 S CB 0.794 64.001 63.200 0.011 0.000 1.139 197 S HN -0.042 nan 8.310 nan 0.000 0.472 198 S N 1.313 117.025 115.700 0.021 0.000 2.402 198 S HA -0.133 4.351 4.470 0.022 0.000 0.233 198 S C 1.974 176.581 174.600 0.012 0.000 1.030 198 S CA 1.987 60.197 58.200 0.018 0.000 1.003 198 S CB -0.728 62.478 63.200 0.010 0.000 0.813 198 S HN 0.979 nan 8.310 nan 0.000 0.477 199 S N 0.767 116.472 115.700 0.010 0.000 2.446 199 S HA 0.022 4.505 4.470 0.022 0.000 0.225 199 S C 0.747 175.353 174.600 0.011 0.000 1.016 199 S CA 0.373 58.577 58.200 0.007 0.000 0.943 199 S CB -0.282 62.919 63.200 0.003 0.000 0.786 199 S HN 0.341 nan 8.310 nan 0.000 0.508 200 D N 3.472 123.881 120.400 0.016 0.000 2.688 200 D HA 0.195 4.849 4.640 0.022 0.000 0.228 200 D C 0.117 176.433 176.300 0.027 0.000 1.116 200 D CA 0.001 54.014 54.000 0.020 0.000 1.023 200 D CB -0.308 40.505 40.800 0.023 0.000 1.100 200 D HN 0.508 nan 8.370 nan 0.000 0.487 201 T N -1.524 113.043 114.554 0.022 0.000 2.934 201 T HA 0.801 5.164 4.350 0.022 0.000 0.283 201 T C 0.739 175.451 174.700 0.020 0.000 1.005 201 T CA -0.091 62.024 62.100 0.025 0.000 1.041 201 T CB 1.984 70.863 68.868 0.017 0.000 1.042 201 T HN 0.362 nan 8.240 nan 0.000 0.505 202 G N 0.840 109.654 108.800 0.023 0.000 2.342 202 G HA2 0.305 4.279 3.960 0.022 0.000 0.220 202 G HA3 0.305 4.279 3.960 0.022 0.000 0.220 202 G C -0.907 174.000 174.900 0.012 0.000 1.243 202 G CA -0.485 44.621 45.100 0.009 0.000 1.083 202 G HN 1.070 nan 8.290 nan 0.000 0.500 203 R N -1.560 118.933 120.500 -0.012 0.000 1.344 203 R HA -0.128 4.225 4.340 0.022 0.000 0.438 203 R C -0.780 175.469 176.300 -0.084 0.000 1.330 203 R CA 0.761 56.845 56.100 -0.027 0.000 1.237 203 R CB -1.054 29.256 30.300 0.017 0.000 3.375 203 R HN 0.851 nan 8.270 nan 0.000 0.516 204 N N 1.267 119.860 118.700 -0.179 0.000 2.483 204 N HA 0.507 5.261 4.740 0.022 0.000 0.267 204 N C -0.962 174.386 175.510 -0.271 0.000 0.998 204 N CA -0.553 52.214 53.050 -0.472 0.000 0.918 204 N CB 1.303 39.198 38.487 -0.987 0.000 1.215 204 N HN 0.220 nan 8.380 nan 0.000 0.500 205 I N 1.121 121.699 120.570 0.014 0.000 2.569 205 I HA 0.376 4.559 4.170 0.022 0.000 0.296 205 I C -0.291 176.040 176.117 0.356 0.000 1.028 205 I CA -0.621 60.769 61.300 0.150 0.000 1.082 205 I CB 2.302 40.326 38.000 0.039 0.000 1.264 205 I HN 0.275 nan 8.210 nan 0.000 0.429 206 T N 4.372 119.045 114.554 0.198 0.000 2.792 206 T HA 0.498 4.861 4.350 0.022 0.000 0.280 206 T C -1.064 173.577 174.700 -0.098 0.000 0.990 206 T CA -0.427 61.794 62.100 0.202 0.000 0.960 206 T CB 0.527 69.479 68.868 0.140 0.000 0.939 206 T HN 0.193 nan 8.240 nan 0.000 0.439 207 Y N 3.508 123.881 120.300 0.120 0.000 2.388 207 Y HA 0.451 5.016 4.550 0.024 0.000 0.328 207 Y C 0.514 176.332 175.900 -0.138 0.000 0.963 207 Y CA -1.029 57.093 58.100 0.037 0.000 1.240 207 Y CB 0.612 39.157 38.460 0.140 0.000 1.118 207 Y HN 0.801 nan 8.280 nan 0.000 0.484 208 H N -1.561 117.340 119.070 -0.282 0.000 2.717 208 H HA 0.526 5.095 4.556 0.022 0.000 0.366 208 H C -0.632 174.379 175.328 -0.528 0.000 1.132 208 H CA -1.655 53.982 56.048 -0.685 0.000 1.180 208 H CB 0.897 29.825 29.762 -1.390 0.000 1.678 208 H HN 0.672 nan 8.280 nan 0.000 0.537 209 H N -0.358 118.408 119.070 -0.506 0.000 2.899 209 H HA -0.190 4.380 4.556 0.023 0.000 0.282 209 H C -0.644 174.345 175.328 -0.566 0.000 1.198 209 H CA 0.872 56.529 56.048 -0.652 0.000 1.140 209 H CB -1.556 27.419 29.762 -1.311 0.000 1.317 209 H HN 0.741 nan 8.280 nan 0.000 0.375 210 N N 0.658 119.155 118.700 -0.338 0.000 2.509 210 N HA 0.186 4.940 4.740 0.022 0.000 0.287 210 N C -0.543 174.802 175.510 -0.276 0.000 1.121 210 N CA -0.377 52.461 53.050 -0.353 0.000 0.977 210 N CB 1.179 39.354 38.487 -0.519 0.000 1.167 210 N HN 0.170 nan 8.380 nan 0.000 0.476 211 Y N 2.830 122.916 120.300 -0.357 0.000 2.356 211 Y HA 0.334 4.897 4.550 0.021 0.000 0.334 211 Y C -1.431 174.401 175.900 -0.115 0.000 0.958 211 Y CA -1.458 56.534 58.100 -0.180 0.000 1.196 211 Y CB -0.248 38.140 38.460 -0.120 0.000 1.137 211 Y HN 0.360 nan 8.280 nan 0.000 0.485 212 Y N 4.548 124.950 120.300 0.171 0.000 2.330 212 Y HA 0.431 4.995 4.550 0.024 0.000 0.336 212 Y C 0.104 176.031 175.900 0.045 0.000 1.036 212 Y CA -0.640 57.501 58.100 0.067 0.000 1.125 212 Y CB 1.476 40.013 38.460 0.128 0.000 1.194 212 Y HN 0.632 nan 8.280 nan 0.000 0.469 213 N N 2.117 120.882 118.700 0.109 0.000 2.425 213 N HA 0.236 4.989 4.740 0.022 0.000 0.289 213 N C -1.745 173.823 175.510 0.096 0.000 1.074 213 N CA -0.457 52.643 53.050 0.083 0.000 0.905 213 N CB 1.109 39.556 38.487 -0.066 0.000 1.586 213 N HN 0.603 nan 8.380 nan 0.000 0.490 214 D N 1.690 122.155 120.400 0.107 0.000 2.848 214 D HA -0.146 4.508 4.640 0.022 0.000 0.245 214 D C -1.255 175.092 176.300 0.079 0.000 1.122 214 D CA 1.204 55.256 54.000 0.087 0.000 0.769 214 D CB -0.909 39.940 40.800 0.082 0.000 1.025 214 D HN 0.384 nan 8.370 nan 0.000 0.423 215 V N -0.653 119.312 119.914 0.085 0.000 2.735 215 V HA 0.638 4.771 4.120 0.022 0.000 0.310 215 V C 1.016 177.137 176.094 0.045 0.000 1.061 215 V CA -0.424 61.919 62.300 0.072 0.000 0.913 215 V CB 1.979 33.870 31.823 0.114 0.000 1.005 215 V HN 0.109 nan 8.190 nan 0.000 0.428 216 N N 2.687 121.407 118.700 0.032 0.000 2.197 216 N HA 0.467 5.221 4.740 0.022 0.000 0.184 216 N C 0.379 175.890 175.510 0.002 0.000 1.030 216 N CA 1.325 54.385 53.050 0.017 0.000 0.851 216 N CB 0.345 38.843 38.487 0.018 0.000 1.003 216 N HN 1.259 nan 8.380 nan 0.000 0.430 217 A N -1.334 121.490 122.820 0.007 0.000 2.557 217 A HA 0.689 5.022 4.320 0.022 0.000 0.292 217 A C -1.126 176.457 177.584 -0.003 0.000 1.139 217 A CA -0.654 51.382 52.037 -0.001 0.000 0.665 217 A CB 0.736 19.758 19.000 0.037 0.000 1.285 217 A HN 0.263 nan 8.150 nan 0.000 0.433 218 R N -1.452 119.044 120.500 -0.007 0.000 3.055 218 R HA -0.136 4.217 4.340 0.022 0.000 0.265 218 R C -1.288 174.977 176.300 -0.057 0.000 0.947 218 R CA 0.365 56.461 56.100 -0.007 0.000 0.652 218 R CB -1.993 28.326 30.300 0.031 0.000 1.367 218 R HN 0.424 nan 8.270 nan 0.000 0.441 219 L N 0.962 122.098 121.223 -0.146 0.000 3.108 219 L HA 0.297 4.650 4.340 0.022 0.000 0.251 219 L C -1.571 175.070 176.870 -0.381 0.000 1.315 219 L CA -1.010 53.665 54.840 -0.275 0.000 1.048 219 L CB 0.455 42.265 42.059 -0.414 0.000 1.432 219 L HN 0.249 nan 8.230 nan 0.000 0.543 220 P HA 0.222 nan 4.420 nan 0.000 0.307 220 P C -0.743 176.538 177.300 -0.032 0.000 1.307 220 P CA -0.803 62.216 63.100 -0.135 0.000 0.814 220 P CB 1.967 33.639 31.700 -0.047 0.000 1.311 221 L N 0.696 121.939 121.223 0.035 0.000 2.282 221 L HA 0.294 4.648 4.340 0.022 0.000 0.287 221 L C 0.284 177.208 176.870 0.091 0.000 1.075 221 L CA -0.420 54.461 54.840 0.068 0.000 0.839 221 L CB -0.028 42.082 42.059 0.085 0.000 1.219 221 L HN 0.353 nan 8.230 nan 0.000 0.434 222 Q N 5.611 125.472 119.800 0.102 0.000 2.274 222 Q HA 0.364 4.718 4.340 0.022 0.000 0.256 222 Q C -1.003 175.066 176.000 0.116 0.000 0.927 222 Q CA -0.629 55.250 55.803 0.127 0.000 0.939 222 Q CB 0.981 29.810 28.738 0.152 0.000 1.201 222 Q HN 0.640 nan 8.270 nan 0.000 0.426 223 R N 3.225 123.787 120.500 0.103 0.000 2.312 223 R HA 0.451 4.804 4.340 0.022 0.000 0.310 223 R C 0.074 176.417 176.300 0.072 0.000 1.064 223 R CA 0.194 56.343 56.100 0.082 0.000 0.983 223 R CB 1.278 31.618 30.300 0.067 0.000 1.139 223 R HN 1.029 nan 8.270 nan 0.000 0.536 224 G N 1.727 110.570 108.800 0.072 0.000 2.698 224 G HA2 -0.019 3.954 3.960 0.022 0.000 0.233 224 G HA3 -0.019 3.954 3.960 0.022 0.000 0.233 224 G C 0.395 175.335 174.900 0.068 0.000 1.352 224 G CA -0.365 44.768 45.100 0.056 0.000 0.879 224 G HN 1.032 nan 8.290 nan 0.000 0.567 225 G N -1.933 106.890 108.800 0.039 0.000 2.601 225 G HA2 0.164 4.137 3.960 0.022 0.000 0.252 225 G HA3 0.164 4.137 3.960 0.022 0.000 0.252 225 G C -0.066 174.871 174.900 0.062 0.000 1.294 225 G CA 0.410 45.526 45.100 0.027 0.000 0.912 225 G HN 1.721 nan 8.290 nan 0.000 0.574 226 L N -1.022 120.240 121.223 0.065 0.000 2.381 226 L HA 0.737 5.090 4.340 0.022 0.000 0.268 226 L C -0.156 176.921 176.870 0.346 0.000 0.997 226 L CA -1.157 53.814 54.840 0.217 0.000 0.818 226 L CB 2.268 44.365 42.059 0.062 0.000 1.310 226 L HN 0.530 nan 8.230 nan 0.000 0.416 227 V N 1.069 121.306 119.914 0.538 0.000 2.638 227 V HA 0.335 4.469 4.120 0.022 0.000 0.306 227 V C -1.012 175.391 176.094 0.516 0.000 1.052 227 V CA -0.499 62.112 62.300 0.518 0.000 0.885 227 V CB 2.120 34.202 31.823 0.431 0.000 0.999 227 V HN 0.733 nan 8.190 nan 0.000 0.424 228 H N 3.893 123.229 119.070 0.444 0.000 2.638 228 H HA 0.738 5.308 4.556 0.022 0.000 0.317 228 H C -0.396 175.128 175.328 0.327 0.000 1.006 228 H CA -0.567 55.625 56.048 0.240 0.000 1.222 228 H CB 1.350 31.294 29.762 0.303 0.000 1.419 228 H HN 0.800 nan 8.280 nan 0.000 0.489 229 A N 6.008 129.046 122.820 0.362 0.000 2.267 229 A HA 0.382 4.716 4.320 0.022 0.000 0.315 229 A C -1.530 176.177 177.584 0.205 0.000 1.297 229 A CA -0.613 51.583 52.037 0.266 0.000 0.865 229 A CB -0.188 18.989 19.000 0.294 0.000 1.165 229 A HN 0.731 nan 8.150 nan 0.000 0.513 230 Y N -0.144 120.097 120.300 -0.098 0.000 2.512 230 Y HA 0.586 5.149 4.550 0.022 0.000 0.348 230 Y C 0.110 175.883 175.900 -0.212 0.000 0.990 230 Y CA -1.240 56.784 58.100 -0.127 0.000 1.033 230 Y CB 0.987 39.322 38.460 -0.208 0.000 1.259 230 Y HN 0.773 nan 8.280 nan 0.000 0.461 231 N N 1.498 120.148 118.700 -0.085 0.000 2.725 231 N HA -0.255 4.498 4.740 0.022 0.000 0.249 231 N C -1.267 174.002 175.510 -0.403 0.000 1.103 231 N CA 0.539 53.400 53.050 -0.315 0.000 0.707 231 N CB -0.664 37.395 38.487 -0.713 0.000 1.043 231 N HN 0.673 nan 8.380 nan 0.000 0.553 232 N N 0.876 119.383 118.700 -0.321 0.000 2.492 232 N HA 0.417 5.170 4.740 0.022 0.000 0.289 232 N C -0.478 174.760 175.510 -0.453 0.000 1.133 232 N CA -0.272 52.517 53.050 -0.435 0.000 0.961 232 N CB 1.626 39.743 38.487 -0.616 0.000 1.186 232 N HN 0.138 nan 8.380 nan 0.000 0.493 233 L N 2.676 123.684 121.223 -0.359 0.000 2.294 233 L HA 0.376 4.729 4.340 0.022 0.000 0.283 233 L C -1.378 175.468 176.870 -0.040 0.000 1.015 233 L CA -0.735 54.014 54.840 -0.151 0.000 0.831 233 L CB 0.296 42.249 42.059 -0.177 0.000 1.217 233 L HN 0.489 nan 8.230 nan 0.000 0.420 234 Y N 2.523 122.898 120.300 0.125 0.000 2.356 234 Y HA 0.443 5.007 4.550 0.024 0.000 0.334 234 Y C 0.571 176.591 175.900 0.200 0.000 0.958 234 Y CA -0.712 57.471 58.100 0.140 0.000 1.196 234 Y CB 1.783 40.196 38.460 -0.079 0.000 1.137 234 Y HN 0.481 nan 8.280 nan 0.000 0.485 235 T N -0.068 114.714 114.554 0.379 0.000 2.900 235 T HA 0.394 4.757 4.350 0.022 0.000 0.295 235 T C -0.420 174.412 174.700 0.219 0.000 1.044 235 T CA -1.185 61.095 62.100 0.299 0.000 0.995 235 T CB 1.337 70.392 68.868 0.313 0.000 1.072 235 T HN 0.656 nan 8.240 nan 0.000 0.473 236 N N 1.049 119.844 118.700 0.159 0.000 2.671 236 N HA -0.130 4.623 4.740 0.022 0.000 0.261 236 N C -0.891 174.671 175.510 0.087 0.000 1.053 236 N CA 0.378 53.492 53.050 0.106 0.000 0.732 236 N CB -0.967 37.584 38.487 0.106 0.000 0.887 236 N HN 0.737 nan 8.380 nan 0.000 0.546 237 I N 1.206 121.808 120.570 0.054 0.000 2.306 237 I HA 0.062 4.246 4.170 0.022 0.000 0.288 237 I C 1.792 177.895 176.117 -0.024 0.000 1.036 237 I CA -0.306 61.003 61.300 0.015 0.000 1.221 237 I CB 1.179 39.167 38.000 -0.020 0.000 1.385 237 I HN 0.197 nan 8.210 nan 0.000 0.472 238 T N 0.611 115.161 114.554 -0.007 0.000 3.129 238 T HA 0.148 4.512 4.350 0.022 0.000 0.251 238 T C 1.156 175.838 174.700 -0.030 0.000 1.117 238 T CA 0.578 62.669 62.100 -0.015 0.000 1.034 238 T CB 0.346 69.221 68.868 0.011 0.000 0.968 238 T HN 0.710 nan 8.240 nan 0.000 0.526 239 G N 0.962 109.738 108.800 -0.040 0.000 2.529 239 G HA2 0.504 4.477 3.960 0.022 0.000 0.193 239 G HA3 0.504 4.477 3.960 0.022 0.000 0.193 239 G C 0.056 174.919 174.900 -0.062 0.000 1.230 239 G CA 0.286 45.367 45.100 -0.031 0.000 0.668 239 G HN 0.886 nan 8.290 nan 0.000 0.665 240 S N -1.482 114.174 115.700 -0.073 0.000 2.578 240 S HA 0.665 5.148 4.470 0.022 0.000 0.272 240 S C 0.179 174.696 174.600 -0.139 0.000 1.145 240 S CA 0.106 58.235 58.200 -0.119 0.000 0.835 240 S CB 1.311 64.463 63.200 -0.081 0.000 1.104 240 S HN 0.879 nan 8.310 nan 0.000 0.458 241 G N 0.358 109.038 108.800 -0.199 0.000 2.992 241 G HA2 0.496 4.470 3.960 0.022 0.000 0.201 241 G HA3 0.496 4.470 3.960 0.022 0.000 0.201 241 G C -0.626 174.142 174.900 -0.220 0.000 2.057 241 G CA -0.648 44.302 45.100 -0.250 0.000 0.800 241 G HN 0.617 nan 8.290 nan 0.000 0.700 242 L N 1.780 122.858 121.223 -0.241 0.000 2.369 242 L HA 0.324 4.677 4.340 0.022 0.000 0.279 242 L C -0.194 176.619 176.870 -0.096 0.000 1.108 242 L CA -0.278 54.464 54.840 -0.162 0.000 0.852 242 L CB 0.921 42.894 42.059 -0.145 0.000 1.169 242 L HN 0.246 nan 8.230 nan 0.000 0.452 243 N N 3.035 121.720 118.700 -0.026 0.000 2.621 243 N HA 0.225 4.978 4.740 0.022 0.000 0.237 243 N C -1.155 174.420 175.510 0.107 0.000 0.997 243 N CA -0.370 52.699 53.050 0.031 0.000 0.918 243 N CB 1.017 39.521 38.487 0.028 0.000 1.122 243 N HN 0.226 nan 8.380 nan 0.000 0.510 244 V N 4.550 124.578 119.914 0.190 0.000 2.405 244 V HA 0.396 4.529 4.120 0.022 0.000 0.264 244 V C 0.776 176.998 176.094 0.213 0.000 1.048 244 V CA -0.251 62.188 62.300 0.232 0.000 0.966 244 V CB -0.057 31.974 31.823 0.347 0.000 1.015 244 V HN 0.466 nan 8.190 nan 0.000 0.477 245 R N 2.649 123.244 120.500 0.158 0.000 2.950 245 R HA 0.552 4.905 4.340 0.022 0.000 0.253 245 R C -0.400 175.952 176.300 0.086 0.000 1.168 245 R CA -1.010 55.167 56.100 0.129 0.000 1.014 245 R CB 0.667 31.040 30.300 0.120 0.000 1.228 245 R HN 0.437 nan 8.270 nan 0.000 0.487 246 Q N 1.241 121.069 119.800 0.046 0.000 2.416 246 Q HA -0.268 4.086 4.340 0.022 0.000 0.319 246 Q C -0.957 175.052 176.000 0.015 0.000 1.318 246 Q CA 1.286 57.098 55.803 0.014 0.000 0.915 246 Q CB -2.024 26.727 28.738 0.021 0.000 1.184 246 Q HN 0.900 nan 8.270 nan 0.000 0.444 247 N N -3.049 115.659 118.700 0.014 0.000 2.741 247 N HA -0.211 4.543 4.740 0.022 0.000 0.251 247 N C 0.494 176.027 175.510 0.038 0.000 1.112 247 N CA 0.715 53.772 53.050 0.012 0.000 0.750 247 N CB -0.902 37.576 38.487 -0.014 0.000 1.119 247 N HN 0.680 nan 8.380 nan 0.000 0.561 248 G N -0.291 108.553 108.800 0.073 0.000 2.569 248 G HA2 0.369 4.343 3.960 0.022 0.000 0.249 248 G HA3 0.369 4.343 3.960 0.022 0.000 0.249 248 G C -0.260 174.721 174.900 0.134 0.000 1.216 248 G CA -0.244 44.919 45.100 0.104 0.000 0.845 248 G HN 0.205 nan 8.290 nan 0.000 0.568 249 Q N -0.613 119.294 119.800 0.179 0.000 2.337 249 Q HA 0.608 4.962 4.340 0.022 0.000 0.266 249 Q C -0.472 175.797 176.000 0.450 0.000 1.023 249 Q CA -0.697 55.267 55.803 0.268 0.000 0.829 249 Q CB 2.392 31.262 28.738 0.220 0.000 1.306 249 Q HN 0.690 nan 8.270 nan 0.000 0.449 250 A N 2.111 125.175 122.820 0.407 0.000 2.414 250 A HA 0.679 5.012 4.320 0.022 0.000 0.306 250 A C -1.735 175.869 177.584 0.034 0.000 1.054 250 A CA -0.592 51.615 52.037 0.283 0.000 0.724 250 A CB 1.298 20.454 19.000 0.261 0.000 1.267 250 A HN 0.545 nan 8.150 nan 0.000 0.418 251 L N 3.088 124.078 121.223 -0.388 0.000 2.295 251 L HA 0.617 4.971 4.340 0.022 0.000 0.281 251 L C -1.161 175.685 176.870 -0.040 0.000 1.018 251 L CA -0.207 54.361 54.840 -0.454 0.000 0.841 251 L CB 0.446 41.791 42.059 -1.189 0.000 1.218 251 L HN 0.544 nan 8.230 nan 0.000 0.424 252 I N 5.724 126.332 120.570 0.063 0.000 2.310 252 I HA 0.322 4.505 4.170 0.022 0.000 0.287 252 I C -0.138 176.105 176.117 0.210 0.000 1.073 252 I CA -0.251 61.152 61.300 0.171 0.000 1.216 252 I CB 0.606 38.687 38.000 0.135 0.000 1.415 252 I HN 0.649 nan 8.210 nan 0.000 0.480 253 E N 6.021 126.373 120.200 0.253 0.000 2.248 253 E HA 0.365 4.729 4.350 0.022 0.000 0.267 253 E C -0.590 176.160 176.600 0.251 0.000 0.877 253 E CA -0.787 55.762 56.400 0.247 0.000 0.759 253 E CB 1.206 31.043 29.700 0.229 0.000 1.182 253 E HN 0.442 nan 8.360 nan 0.000 0.418 254 N N 2.192 121.025 118.700 0.223 0.000 2.714 254 N HA -0.167 4.586 4.740 0.022 0.000 0.253 254 N C -1.425 174.176 175.510 0.152 0.000 1.024 254 N CA 0.884 54.045 53.050 0.186 0.000 0.726 254 N CB -1.405 37.182 38.487 0.167 0.000 0.908 254 N HN 0.604 nan 8.380 nan 0.000 0.542 255 N N -0.496 118.300 118.700 0.159 0.000 2.459 255 N HA 0.414 5.168 4.740 0.022 0.000 0.288 255 N C -0.661 174.878 175.510 0.048 0.000 1.186 255 N CA -0.352 52.719 53.050 0.035 0.000 0.917 255 N CB 1.375 39.822 38.487 -0.067 0.000 1.219 255 N HN 0.248 nan 8.380 nan 0.000 0.525 256 W N 2.390 123.550 121.300 -0.234 0.000 2.411 256 W HA 0.435 5.109 4.660 0.024 0.000 0.317 256 W C -1.846 174.553 176.519 -0.200 0.000 1.030 256 W CA -0.540 56.698 57.345 -0.179 0.000 1.239 256 W CB 0.280 29.642 29.460 -0.164 0.000 1.304 256 W HN 0.377 nan 8.180 nan 0.000 0.437 257 F N 3.797 123.560 119.950 -0.311 0.000 2.425 257 F HA 0.450 4.991 4.527 0.024 0.000 0.331 257 F C 0.191 175.828 175.800 -0.272 0.000 1.085 257 F CA -0.525 57.400 58.000 -0.124 0.000 1.028 257 F CB 1.891 40.776 39.000 -0.191 0.000 1.177 257 F HN 0.292 nan 8.300 nan 0.000 0.487 258 E N 1.829 122.147 120.200 0.196 0.000 2.422 258 E HA 0.209 4.572 4.350 0.022 0.000 0.289 258 E C -1.465 175.239 176.600 0.173 0.000 0.985 258 E CA -0.849 55.672 56.400 0.203 0.000 0.812 258 E CB 1.062 31.011 29.700 0.415 0.000 1.226 258 E HN 0.583 nan 8.360 nan 0.000 0.419 259 K N 0.662 121.130 120.400 0.114 0.000 4.007 259 K HA -0.178 4.156 4.320 0.022 0.000 0.279 259 K C -1.288 175.320 176.600 0.012 0.000 0.919 259 K CA 0.936 57.258 56.287 0.058 0.000 0.800 259 K CB -1.467 31.088 32.500 0.092 0.000 1.572 259 K HN 0.420 nan 8.250 nan 0.000 0.443 260 A N 1.504 124.277 122.820 -0.078 0.000 2.398 260 A HA 0.693 5.026 4.320 0.022 0.000 0.301 260 A C -0.562 176.825 177.584 -0.327 0.000 1.041 260 A CA -0.856 51.091 52.037 -0.150 0.000 0.711 260 A CB 0.910 19.846 19.000 -0.105 0.000 1.240 260 A HN 0.253 nan 8.150 nan 0.000 0.420 261 I N 2.381 122.773 120.570 -0.296 0.000 2.342 261 I HA 0.274 4.457 4.170 0.022 0.000 0.291 261 I C 0.167 176.000 176.117 -0.473 0.000 1.010 261 I CA 0.019 61.092 61.300 -0.379 0.000 1.308 261 I CB 0.619 38.489 38.000 -0.216 0.000 1.400 261 I HN 0.633 nan 8.210 nan 0.000 0.488 262 N N 5.927 124.176 118.700 -0.751 0.000 2.705 262 N HA -0.162 4.592 4.740 0.022 0.000 0.255 262 N C -1.784 173.395 175.510 -0.551 0.000 1.008 262 N CA 0.463 53.123 53.050 -0.649 0.000 0.742 262 N CB -0.797 37.562 38.487 -0.213 0.000 0.906 262 N HN 0.503 nan 8.380 nan 0.000 0.541 263 P HA -0.119 nan 4.420 nan 0.000 0.219 263 P C 0.276 177.342 177.300 -0.391 0.000 1.146 263 P CA 1.106 63.914 63.100 -0.487 0.000 0.808 263 P CB 0.526 31.869 31.700 -0.594 0.000 0.779 264 V N -0.878 118.845 119.914 -0.319 0.000 2.524 264 V HA 0.456 4.589 4.120 0.022 0.000 0.297 264 V C -0.119 175.738 176.094 -0.395 0.000 1.035 264 V CA -0.258 61.764 62.300 -0.463 0.000 0.867 264 V CB 1.835 33.164 31.823 -0.823 0.000 1.004 264 V HN 0.063 nan 8.190 nan 0.000 0.426 265 T N 2.353 116.732 114.554 -0.292 0.000 2.671 265 T HA 0.659 5.023 4.350 0.022 0.000 0.300 265 T C -1.492 173.319 174.700 0.185 0.000 1.238 265 T CA -0.242 61.843 62.100 -0.025 0.000 1.020 265 T CB 2.157 71.051 68.868 0.043 0.000 1.503 265 T HN 0.651 nan 8.240 nan 0.000 0.497 266 S N 0.741 116.595 115.700 0.258 0.000 2.571 266 S HA 0.620 5.104 4.470 0.022 0.000 0.238 266 S C -0.858 173.862 174.600 0.200 0.000 1.153 266 S CA -0.740 57.624 58.200 0.273 0.000 1.141 266 S CB -0.075 63.355 63.200 0.382 0.000 1.133 266 S HN 0.871 nan 8.310 nan 0.000 0.464 267 R N 2.285 122.797 120.500 0.019 0.000 2.795 267 R HA 0.642 4.996 4.340 0.022 0.000 0.268 267 R C -0.732 175.491 176.300 -0.127 0.000 1.041 267 R CA -0.874 55.166 56.100 -0.100 0.000 0.927 267 R CB 0.215 30.234 30.300 -0.468 0.000 1.235 267 R HN 0.360 nan 8.270 nan 0.000 0.463 268 Y N -2.222 118.170 120.300 0.153 0.000 4.745 268 Y HA -0.247 4.315 4.550 0.020 0.000 0.295 268 Y C 0.405 176.356 175.900 0.084 0.000 0.956 268 Y CA 1.203 59.361 58.100 0.097 0.000 1.684 268 Y CB -1.981 36.517 38.460 0.064 0.000 1.002 268 Y HN 0.778 nan 8.280 nan 0.000 0.430 269 D N -0.888 119.648 120.400 0.227 0.000 2.394 269 D HA 0.360 5.013 4.640 0.022 0.000 0.226 269 D C 2.204 178.554 176.300 0.082 0.000 0.990 269 D CA 1.771 55.843 54.000 0.119 0.000 0.902 269 D CB -0.022 40.813 40.800 0.058 0.000 1.038 269 D HN 0.479 nan 8.370 nan 0.000 0.499 270 G N 1.624 110.504 108.800 0.134 0.000 2.176 270 G HA2 -0.270 3.704 3.960 0.022 0.000 0.253 270 G HA3 -0.270 3.704 3.960 0.022 0.000 0.253 270 G C 0.352 175.193 174.900 -0.098 0.000 0.979 270 G CA 0.943 46.119 45.100 0.126 0.000 0.641 270 G HN 0.557 nan 8.290 nan 0.000 0.530 271 K N -2.085 118.089 120.400 -0.376 0.000 2.680 271 K HA 0.516 4.849 4.320 0.022 0.000 0.295 271 K C -0.158 175.987 176.600 -0.759 0.000 1.052 271 K CA -0.403 55.452 56.287 -0.720 0.000 0.863 271 K CB -0.023 32.280 32.500 -0.327 0.000 1.549 271 K HN 0.231 nan 8.250 nan 0.000 0.391 272 N N 0.313 118.625 118.700 -0.646 0.000 2.705 272 N HA -0.162 4.591 4.740 0.022 0.000 0.255 272 N C -1.157 174.180 175.510 -0.288 0.000 1.008 272 N CA 1.007 53.842 53.050 -0.359 0.000 0.742 272 N CB -1.400 36.976 38.487 -0.185 0.000 0.906 272 N HN 0.413 nan 8.380 nan 0.000 0.541 273 F N 0.443 120.371 119.950 -0.036 0.000 2.506 273 F HA 0.357 4.899 4.527 0.025 0.000 0.351 273 F C 1.974 177.733 175.800 -0.068 0.000 1.136 273 F CA 0.017 57.989 58.000 -0.045 0.000 1.298 273 F CB 0.276 39.222 39.000 -0.090 0.000 1.145 273 F HN 0.111 nan 8.300 nan 0.000 0.593 274 G N 0.257 109.152 108.800 0.158 0.000 2.547 274 G HA2 0.565 4.538 3.960 0.022 0.000 0.291 274 G HA3 0.565 4.538 3.960 0.022 0.000 0.291 274 G C -0.652 174.190 174.900 -0.097 0.000 1.211 274 G CA -0.457 44.687 45.100 0.072 0.000 0.950 274 G HN 0.777 nan 8.290 nan 0.000 0.504 275 T N -2.586 111.913 114.554 -0.092 0.000 2.924 275 T HA 0.701 5.064 4.350 0.022 0.000 0.291 275 T C -1.173 173.504 174.700 -0.039 0.000 1.045 275 T CA -0.841 61.076 62.100 -0.306 0.000 1.015 275 T CB 1.819 70.567 68.868 -0.199 0.000 1.103 275 T HN 0.962 nan 8.240 nan 0.000 0.496 276 W N -0.161 121.135 121.300 -0.005 0.000 3.032 276 W HA 0.733 5.406 4.660 0.021 0.000 0.335 276 W C -2.082 174.404 176.519 -0.055 0.000 1.154 276 W CA -1.493 55.835 57.345 -0.029 0.000 1.204 276 W CB 0.894 30.295 29.460 -0.098 0.000 1.416 276 W HN 0.495 nan 8.180 nan 0.000 0.521 277 V N 4.024 124.062 119.914 0.206 0.000 2.334 277 V HA 0.363 4.496 4.120 0.022 0.000 0.281 277 V C -0.103 176.032 176.094 0.068 0.000 1.016 277 V CA -0.857 61.507 62.300 0.106 0.000 0.832 277 V CB 0.781 32.652 31.823 0.081 0.000 0.999 277 V HN 0.561 nan 8.190 nan 0.000 0.439 278 L N 5.431 126.668 121.223 0.023 0.000 2.289 278 L HA 0.652 5.005 4.340 0.022 0.000 0.285 278 L C -0.008 176.895 176.870 0.054 0.000 1.049 278 L CA -0.190 54.621 54.840 -0.047 0.000 0.804 278 L CB 1.100 42.944 42.059 -0.357 0.000 1.195 278 L HN 0.561 nan 8.230 nan 0.000 0.428 279 K N 2.507 122.980 120.400 0.122 0.000 2.616 279 K HA 0.392 4.726 4.320 0.022 0.000 0.255 279 K C 0.235 176.941 176.600 0.177 0.000 0.995 279 K CA 0.045 56.415 56.287 0.139 0.000 0.860 279 K CB 1.632 34.192 32.500 0.100 0.000 1.264 279 K HN 0.714 nan 8.250 nan 0.000 0.451 280 G N 2.795 111.703 108.800 0.181 0.000 2.160 280 G HA2 -0.258 3.716 3.960 0.022 0.000 0.251 280 G HA3 -0.258 3.716 3.960 0.022 0.000 0.251 280 G C -0.288 174.730 174.900 0.197 0.000 1.008 280 G CA 0.233 45.435 45.100 0.170 0.000 0.724 280 G HN 0.673 nan 8.290 nan 0.000 0.514 281 N N 0.413 119.274 118.700 0.269 0.000 2.379 281 N HA 0.139 4.892 4.740 0.022 0.000 0.260 281 N C 1.632 177.207 175.510 0.109 0.000 1.254 281 N CA 0.040 53.254 53.050 0.274 0.000 0.958 281 N CB 0.223 39.034 38.487 0.540 0.000 1.208 281 N HN 0.374 nan 8.380 nan 0.000 0.532 282 N N 0.459 119.101 118.700 -0.097 0.000 2.289 282 N HA -0.106 4.647 4.740 0.022 0.000 0.184 282 N C 0.267 175.578 175.510 -0.333 0.000 1.016 282 N CA 0.985 53.784 53.050 -0.417 0.000 0.872 282 N CB 0.031 37.690 38.487 -1.381 0.000 0.973 282 N HN 0.419 nan 8.380 nan 0.000 0.433 283 I N 2.031 122.427 120.570 -0.290 0.000 2.371 283 I HA 0.074 4.258 4.170 0.022 0.000 0.290 283 I C 1.020 176.996 176.117 -0.235 0.000 1.028 283 I CA 0.111 61.163 61.300 -0.415 0.000 1.345 283 I CB 1.273 38.630 38.000 -1.071 0.000 1.407 283 I HN 0.190 nan 8.210 nan 0.000 0.501 284 T N 2.181 116.644 114.554 -0.151 0.000 2.958 284 T HA 0.206 4.569 4.350 0.022 0.000 0.256 284 T C 0.406 175.169 174.700 0.105 0.000 0.983 284 T CA -0.206 61.948 62.100 0.090 0.000 0.924 284 T CB 0.548 69.466 68.868 0.085 0.000 1.136 284 T HN 0.680 nan 8.240 nan 0.000 0.506 285 K N 0.135 120.460 120.400 -0.126 0.000 2.579 285 K HA 0.447 4.780 4.320 0.022 0.000 0.284 285 K C -3.060 173.250 176.600 -0.483 0.000 0.990 285 K CA -1.787 54.415 56.287 -0.141 0.000 0.880 285 K CB 1.248 33.693 32.500 -0.092 0.000 1.488 285 K HN -0.382 nan 8.250 nan 0.000 0.425 286 P HA -0.207 nan 4.420 nan 0.000 0.218 286 P C 1.066 177.847 177.300 -0.865 0.000 1.146 286 P CA 2.093 64.460 63.100 -1.221 0.000 0.813 286 P CB 0.021 31.380 31.700 -0.569 0.000 0.778 287 A N -0.407 122.154 122.820 -0.433 0.000 2.070 287 A HA -0.184 4.149 4.320 0.022 0.000 0.220 287 A C 1.782 179.231 177.584 -0.225 0.000 1.159 287 A CA 1.625 53.512 52.037 -0.249 0.000 0.656 287 A CB -0.984 17.919 19.000 -0.161 0.000 0.800 287 A HN 0.120 nan 8.150 nan 0.000 0.453 288 D N -0.945 119.287 120.400 -0.280 0.000 2.347 288 D HA -0.012 4.641 4.640 0.022 0.000 0.213 288 D C 1.215 177.516 176.300 0.002 0.000 0.985 288 D CA 0.315 54.221 54.000 -0.157 0.000 0.879 288 D CB -0.236 40.520 40.800 -0.074 0.000 0.919 288 D HN 0.378 nan 8.370 nan 0.000 0.526 289 F N 2.139 122.029 119.950 -0.100 0.000 2.095 289 F HA -0.198 4.340 4.527 0.018 0.000 0.298 289 F C 2.752 178.508 175.800 -0.073 0.000 1.104 289 F CA 0.949 58.909 58.000 -0.067 0.000 1.232 289 F CB -1.438 37.584 39.000 0.037 0.000 0.987 289 F HN -0.012 nan 8.300 nan 0.000 0.475 290 S N -1.260 114.508 115.700 0.114 0.000 2.402 290 S HA -0.149 4.335 4.470 0.022 0.000 0.229 290 S C 1.906 176.463 174.600 -0.072 0.000 1.021 290 S CA 1.533 59.746 58.200 0.020 0.000 0.974 290 S CB -1.159 62.043 63.200 0.002 0.000 0.800 290 S HN 0.361 nan 8.310 nan 0.000 0.484 291 T N 0.838 115.279 114.554 -0.188 0.000 2.746 291 T HA -0.016 4.347 4.350 0.022 0.000 0.267 291 T C 0.607 175.014 174.700 -0.489 0.000 1.039 291 T CA 1.354 63.198 62.100 -0.427 0.000 1.142 291 T CB -0.406 68.026 68.868 -0.727 0.000 0.866 291 T HN 0.624 nan 8.240 nan 0.000 0.444 292 Y N 0.952 121.234 120.300 -0.030 0.000 2.607 292 Y HA 0.405 4.967 4.550 0.021 0.000 0.266 292 Y C 0.935 176.818 175.900 -0.029 0.000 1.178 292 Y CA -1.141 56.938 58.100 -0.035 0.000 1.226 292 Y CB -0.445 37.932 38.460 -0.139 0.000 1.144 292 Y HN -0.005 nan 8.280 nan 0.000 0.528 293 S N 1.039 116.780 115.700 0.069 0.000 3.608 293 S HA -0.141 4.342 4.470 0.022 0.000 0.382 293 S C -0.279 174.281 174.600 -0.067 0.000 0.945 293 S CA 0.148 58.356 58.200 0.013 0.000 1.256 293 S CB -1.721 61.497 63.200 0.029 0.000 0.913 293 S HN 0.222 nan 8.310 nan 0.000 0.518 294 I N 1.819 122.312 120.570 -0.129 0.000 2.331 294 I HA 0.449 4.632 4.170 0.022 0.000 0.292 294 I C 0.958 176.780 176.117 -0.492 0.000 0.998 294 I CA 0.108 61.159 61.300 -0.415 0.000 1.267 294 I CB 1.094 38.740 38.000 -0.591 0.000 1.386 294 I HN 0.193 nan 8.210 nan 0.000 0.476 295 T N 5.325 119.495 114.554 -0.639 0.000 2.908 295 T HA 0.603 4.967 4.350 0.022 0.000 0.290 295 T C -1.155 173.083 174.700 -0.770 0.000 1.034 295 T CA -0.431 61.385 62.100 -0.474 0.000 1.010 295 T CB 1.475 70.190 68.868 -0.255 0.000 1.068 295 T HN 0.403 nan 8.240 nan 0.000 0.481 296 W N 1.108 122.310 121.300 -0.163 0.000 2.915 296 W HA 0.589 5.252 4.660 0.005 0.000 0.337 296 W C 0.127 176.579 176.519 -0.113 0.000 1.102 296 W CA -0.747 56.506 57.345 -0.154 0.000 1.224 296 W CB 1.749 31.129 29.460 -0.134 0.000 1.416 296 W HN 0.786 nan 8.180 nan 0.000 0.503 297 T N -0.926 113.692 114.554 0.106 0.000 2.901 297 T HA 0.891 5.255 4.350 0.022 0.000 0.293 297 T C -0.302 174.300 174.700 -0.163 0.000 1.084 297 T CA -0.818 61.274 62.100 -0.014 0.000 1.008 297 T CB 1.678 70.511 68.868 -0.058 0.000 1.170 297 T HN 0.624 nan 8.240 nan 0.000 0.509 298 A N 0.562 123.239 122.820 -0.239 0.000 2.274 298 A HA 0.811 5.145 4.320 0.022 0.000 0.297 298 A C -0.381 176.843 177.584 -0.601 0.000 1.191 298 A CA -0.451 51.218 52.037 -0.614 0.000 0.889 298 A CB 0.445 19.366 19.000 -0.132 0.000 1.294 298 A HN 1.037 nan 8.150 nan 0.000 0.506 299 D N -3.184 116.820 120.400 -0.660 0.000 2.596 299 D HA 0.409 5.062 4.640 0.022 0.000 0.234 299 D C 1.103 177.439 176.300 0.060 0.000 1.181 299 D CA 0.354 54.239 54.000 -0.192 0.000 0.856 299 D CB 1.480 42.191 40.800 -0.149 0.000 1.498 299 D HN 0.504 nan 8.370 nan 0.000 0.446 300 T N -0.593 114.020 114.554 0.099 0.000 2.803 300 T HA -0.055 4.308 4.350 0.022 0.000 0.269 300 T C 0.615 175.407 174.700 0.154 0.000 1.052 300 T CA 0.972 63.140 62.100 0.113 0.000 1.136 300 T CB -0.206 68.713 68.868 0.086 0.000 0.864 300 T HN 0.313 nan 8.240 nan 0.000 0.467 301 K N 1.438 121.959 120.400 0.202 0.000 2.185 301 K HA 0.523 4.856 4.320 0.022 0.000 0.240 301 K C -3.033 173.750 176.600 0.305 0.000 0.983 301 K CA -2.828 53.586 56.287 0.212 0.000 0.873 301 K CB 0.921 33.538 32.500 0.195 0.000 1.118 301 K HN -0.083 nan 8.250 nan 0.000 0.441 302 P HA -0.108 nan 4.420 nan 0.000 0.263 302 P C -1.433 176.075 177.300 0.346 0.000 1.175 302 P CA 0.638 63.877 63.100 0.232 0.000 0.761 302 P CB 0.047 31.912 31.700 0.275 0.000 0.794 303 Y N 0.340 120.658 120.300 0.030 0.000 2.655 303 Y HA 0.785 5.348 4.550 0.022 0.000 0.336 303 Y C -1.568 174.082 175.900 -0.415 0.000 1.154 303 Y CA -1.562 56.483 58.100 -0.092 0.000 1.055 303 Y CB 0.836 39.270 38.460 -0.044 0.000 1.295 303 Y HN 0.031 nan 8.280 nan 0.000 0.465 304 V N 2.700 122.429 119.914 -0.308 0.000 2.525 304 V HA 0.408 4.541 4.120 0.022 0.000 0.299 304 V C -1.040 175.147 176.094 0.155 0.000 1.034 304 V CA -0.805 61.309 62.300 -0.310 0.000 0.863 304 V CB 1.423 32.930 31.823 -0.526 0.000 0.999 304 V HN 0.816 nan 8.190 nan 0.000 0.423 305 N N 2.309 121.075 118.700 0.109 0.000 2.472 305 N HA 0.627 5.380 4.740 0.022 0.000 0.289 305 N C 0.363 175.790 175.510 -0.138 0.000 1.156 305 N CA -0.374 52.670 53.050 -0.009 0.000 0.940 305 N CB 2.136 40.503 38.487 -0.201 0.000 1.200 305 N HN 0.768 nan 8.380 nan 0.000 0.511 306 A N 0.469 123.022 122.820 -0.444 0.000 2.929 306 A HA 0.069 4.403 4.320 0.022 0.000 0.279 306 A C 0.466 177.820 177.584 -0.384 0.000 1.418 306 A CA -0.341 51.535 52.037 -0.268 0.000 1.035 306 A CB -0.719 17.916 19.000 -0.609 0.000 1.047 306 A HN 0.635 nan 8.150 nan 0.000 0.609 307 D N -0.717 119.200 120.400 -0.804 0.000 2.350 307 D HA -0.093 4.560 4.640 0.022 0.000 0.216 307 D C 1.217 177.563 176.300 0.076 0.000 0.968 307 D CA 1.484 55.092 54.000 -0.653 0.000 0.894 307 D CB -0.302 39.971 40.800 -0.877 0.000 0.909 307 D HN 0.256 nan 8.370 nan 0.000 0.520 308 S N -1.266 114.470 115.700 0.060 0.000 2.524 308 S HA 0.005 4.489 4.470 0.022 0.000 0.216 308 S C 0.380 175.119 174.600 0.232 0.000 0.987 308 S CA -0.332 57.925 58.200 0.096 0.000 0.909 308 S CB -0.526 62.692 63.200 0.030 0.000 0.781 308 S HN 0.439 nan 8.310 nan 0.000 0.521 309 W N 3.568 124.922 121.300 0.089 0.000 5.770 309 W HA -0.277 4.395 4.660 0.020 0.000 0.389 309 W C -0.670 175.908 176.519 0.099 0.000 1.469 309 W CA 1.083 58.499 57.345 0.117 0.000 0.975 309 W CB -1.857 27.672 29.460 0.116 0.000 2.622 309 W HN 0.338 nan 8.180 nan 0.000 1.500 310 T N -1.409 113.173 114.554 0.047 0.000 2.912 310 T HA 0.607 4.970 4.350 0.022 0.000 0.288 310 T C 0.324 175.044 174.700 0.034 0.000 1.030 310 T CA -0.606 61.510 62.100 0.027 0.000 1.020 310 T CB 1.898 70.785 68.868 0.030 0.000 1.056 310 T HN 0.019 nan 8.240 nan 0.000 0.480 311 S N 1.505 117.212 115.700 0.011 0.000 2.549 311 S HA 0.309 4.793 4.470 0.022 0.000 0.283 311 S C 1.453 175.990 174.600 -0.105 0.000 1.320 311 S CA -0.284 57.921 58.200 0.010 0.000 1.058 311 S CB 0.652 63.857 63.200 0.009 0.000 0.882 311 S HN 0.975 nan 8.310 nan 0.000 0.498 312 T N -0.439 113.935 114.554 -0.300 0.000 3.092 312 T HA 0.526 4.890 4.350 0.022 0.000 0.258 312 T C 0.689 175.217 174.700 -0.288 0.000 1.031 312 T CA 0.126 61.988 62.100 -0.397 0.000 0.925 312 T CB 0.155 68.557 68.868 -0.776 0.000 1.036 312 T HN 0.726 nan 8.240 nan 0.000 0.544 313 G N 0.915 109.608 108.800 -0.178 0.000 2.510 313 G HA2 0.547 4.521 3.960 0.022 0.000 0.277 313 G HA3 0.547 4.521 3.960 0.022 0.000 0.277 313 G C -0.957 173.933 174.900 -0.017 0.000 1.223 313 G CA -0.061 44.981 45.100 -0.096 0.000 0.887 313 G HN 0.598 nan 8.290 nan 0.000 0.485 314 T N -2.634 111.934 114.554 0.022 0.000 2.858 314 T HA 0.802 5.165 4.350 0.022 0.000 0.285 314 T C -1.518 173.285 174.700 0.171 0.000 1.052 314 T CA -0.772 61.370 62.100 0.071 0.000 1.009 314 T CB 2.466 71.350 68.868 0.026 0.000 1.241 314 T HN 1.049 nan 8.240 nan 0.000 0.542 315 F N 1.028 120.977 119.950 -0.002 0.000 2.588 315 F HA 0.596 5.136 4.527 0.023 0.000 0.314 315 F C -2.633 173.164 175.800 -0.005 0.000 1.134 315 F CA -1.808 56.196 58.000 0.007 0.000 0.961 315 F CB 1.409 40.414 39.000 0.008 0.000 1.239 315 F HN 0.528 nan 8.300 nan 0.000 0.448 316 P HA 0.179 nan 4.420 nan 0.000 0.270 316 P C -0.870 176.386 177.300 -0.075 0.000 1.223 316 P CA -0.262 62.684 63.100 -0.257 0.000 0.785 316 P CB 0.357 31.838 31.700 -0.364 0.000 0.923 317 T N -1.619 112.919 114.554 -0.025 0.000 2.867 317 T HA 0.144 4.507 4.350 0.022 0.000 0.297 317 T C 0.458 175.155 174.700 -0.005 0.000 0.989 317 T CA -0.902 61.202 62.100 0.007 0.000 1.159 317 T CB -0.057 68.806 68.868 -0.008 0.000 0.928 317 T HN 0.374 nan 8.240 nan 0.000 0.538 318 V N 2.708 122.597 119.914 -0.040 0.000 2.485 318 V HA 0.459 4.592 4.120 0.022 0.000 0.287 318 V C 1.404 177.322 176.094 -0.292 0.000 1.022 318 V CA 0.109 62.270 62.300 -0.233 0.000 1.067 318 V CB -0.501 30.962 31.823 -0.601 0.000 0.967 318 V HN 1.132 nan 8.190 nan 0.000 0.479 319 A N 5.323 128.038 122.820 -0.175 0.000 2.186 319 A HA 0.106 4.439 4.320 0.022 0.000 0.219 319 A C 0.762 178.378 177.584 0.054 0.000 1.159 319 A CA 1.651 53.697 52.037 0.015 0.000 0.680 319 A CB -0.846 18.297 19.000 0.238 0.000 0.787 319 A HN 1.409 nan 8.150 nan 0.000 0.467 320 Y N -3.521 116.772 120.300 -0.012 0.000 2.665 320 Y HA 0.688 5.251 4.550 0.022 0.000 0.336 320 Y C -0.498 175.465 175.900 0.105 0.000 1.085 320 Y CA -2.245 55.864 58.100 0.016 0.000 1.096 320 Y CB 0.519 38.951 38.460 -0.047 0.000 1.301 320 Y HN -0.110 nan 8.280 nan 0.000 0.493 321 N N 0.949 119.828 118.700 0.300 0.000 2.479 321 N HA 0.340 5.093 4.740 0.022 0.000 0.285 321 N C -1.513 174.212 175.510 0.359 0.000 1.075 321 N CA -0.237 52.938 53.050 0.207 0.000 0.967 321 N CB 1.284 39.833 38.487 0.104 0.000 1.137 321 N HN 0.793 nan 8.380 nan 0.000 0.472 322 Y N -1.990 118.320 120.300 0.016 0.000 2.604 322 Y HA 0.454 5.018 4.550 0.022 0.000 0.331 322 Y C -1.250 174.609 175.900 -0.069 0.000 1.158 322 Y CA -1.147 56.946 58.100 -0.011 0.000 1.056 322 Y CB 0.828 39.235 38.460 -0.088 0.000 1.330 322 Y HN 0.280 nan 8.280 nan 0.000 0.457 323 S N 4.765 120.414 115.700 -0.085 0.000 2.664 323 S HA 0.570 5.053 4.470 0.022 0.000 0.262 323 S C -2.940 171.685 174.600 0.042 0.000 1.229 323 S CA -1.226 56.888 58.200 -0.143 0.000 1.151 323 S CB 0.484 63.652 63.200 -0.053 0.000 1.054 323 S HN 0.598 nan 8.310 nan 0.000 0.483 324 P HA 0.287 nan 4.420 nan 0.000 0.279 324 P C 0.241 177.613 177.300 0.119 0.000 1.239 324 P CA -0.436 62.766 63.100 0.170 0.000 0.789 324 P CB 1.021 32.816 31.700 0.157 0.000 0.933 325 V N 0.582 120.589 119.914 0.155 0.000 3.403 325 V HA 0.494 4.627 4.120 0.022 0.000 0.305 325 V C 0.760 176.907 176.094 0.088 0.000 1.060 325 V CA -0.661 61.697 62.300 0.098 0.000 1.053 325 V CB 0.241 32.117 31.823 0.087 0.000 1.198 325 V HN 0.743 nan 8.190 nan 0.000 0.447 326 S N 0.473 116.217 115.700 0.073 0.000 2.600 326 S HA 0.522 5.006 4.470 0.022 0.000 0.265 326 S C 1.259 175.925 174.600 0.110 0.000 1.325 326 S CA -0.030 58.225 58.200 0.091 0.000 1.002 326 S CB 0.995 64.246 63.200 0.085 0.000 0.921 326 S HN 1.702 nan 8.310 nan 0.000 0.554 327 A N 0.753 123.669 122.820 0.160 0.000 1.933 327 A HA -0.114 4.219 4.320 0.022 0.000 0.218 327 A C 2.250 180.021 177.584 0.311 0.000 1.175 327 A CA 1.904 54.088 52.037 0.245 0.000 0.628 327 A CB -1.252 17.910 19.000 0.270 0.000 0.814 327 A HN 0.888 nan 8.150 nan 0.000 0.444 328 Q N -0.434 119.525 119.800 0.264 0.000 2.084 328 Q HA -0.178 4.175 4.340 0.022 0.000 0.202 328 Q C 2.086 178.055 176.000 -0.050 0.000 0.978 328 Q CA 2.075 57.964 55.803 0.142 0.000 0.844 328 Q CB -1.089 27.742 28.738 0.155 0.000 0.898 328 Q HN 0.634 nan 8.270 nan 0.000 0.426 329 c N -1.267 117.330 118.600 -0.005 0.000 2.440 329 c HA -0.031 4.552 4.570 0.022 0.000 0.278 329 c C 2.490 176.526 174.090 -0.089 0.000 1.295 329 c CA 0.819 57.122 56.329 -0.043 0.000 1.738 329 c CB -1.006 41.499 42.510 -0.008 0.000 1.987 329 c HN 0.445 nan 8.230 nan 0.000 0.492 330 V N 1.539 121.411 119.914 -0.070 0.000 2.255 330 V HA -0.196 3.937 4.120 0.022 0.000 0.247 330 V C 2.635 178.574 176.094 -0.258 0.000 1.051 330 V CA 2.470 64.701 62.300 -0.114 0.000 1.018 330 V CB -0.794 30.994 31.823 -0.060 0.000 0.641 330 V HN 0.563 nan 8.190 nan 0.000 0.445 331 K N 0.535 120.692 120.400 -0.405 0.000 2.063 331 K HA -0.211 4.123 4.320 0.022 0.000 0.208 331 K C 1.697 177.973 176.600 -0.540 0.000 1.048 331 K CA 2.132 57.951 56.287 -0.781 0.000 0.928 331 K CB -0.586 30.900 32.500 -1.690 0.000 0.713 331 K HN 0.520 nan 8.250 nan 0.000 0.442 332 D N -0.432 119.747 120.400 -0.368 0.000 2.137 332 D HA -0.056 4.598 4.640 0.022 0.000 0.202 332 D C 1.558 177.759 176.300 -0.164 0.000 0.970 332 D CA 1.043 54.900 54.000 -0.239 0.000 0.837 332 D CB 0.098 40.805 40.800 -0.156 0.000 0.981 332 D HN 0.080 nan 8.370 nan 0.000 0.475 333 K N 0.120 120.447 120.400 -0.121 0.000 2.335 333 K HA 0.130 4.463 4.320 0.022 0.000 0.195 333 K C 1.684 178.316 176.600 0.054 0.000 1.058 333 K CA -0.182 56.100 56.287 -0.008 0.000 0.988 333 K CB -0.364 32.148 32.500 0.020 0.000 0.880 333 K HN -0.069 nan 8.250 nan 0.000 0.513 334 L N 1.895 123.073 121.223 -0.074 0.000 2.051 334 L HA -0.141 4.212 4.340 0.022 0.000 0.214 334 L C -1.273 175.555 176.870 -0.070 0.000 1.076 334 L CA 2.042 56.854 54.840 -0.046 0.000 0.758 334 L CB -1.081 40.875 42.059 -0.171 0.000 0.890 334 L HN 0.095 nan 8.230 nan 0.000 0.433 335 P HA -0.094 nan 4.420 nan 0.000 0.222 335 P C 1.220 178.444 177.300 -0.126 0.000 1.142 335 P CA 1.589 64.501 63.100 -0.315 0.000 0.788 335 P CB -0.282 31.169 31.700 -0.415 0.000 0.767 336 G N -3.232 105.548 108.800 -0.032 0.000 2.986 336 G HA2 -0.094 3.879 3.960 0.022 0.000 0.213 336 G HA3 -0.094 3.879 3.960 0.022 0.000 0.213 336 G C 0.716 175.481 174.900 -0.225 0.000 1.156 336 G CA 0.176 45.203 45.100 -0.123 0.000 0.763 336 G HN 0.233 nan 8.290 nan 0.000 0.547 337 Y N 0.464 120.785 120.300 0.034 0.000 2.535 337 Y HA 0.522 5.085 4.550 0.022 0.000 0.266 337 Y C 1.738 177.782 175.900 0.241 0.000 1.088 337 Y CA -0.460 57.722 58.100 0.137 0.000 1.285 337 Y CB 0.380 38.967 38.460 0.211 0.000 1.166 337 Y HN 0.171 nan 8.280 nan 0.000 0.525 338 A N 0.565 123.563 122.820 0.297 0.000 2.327 338 A HA 0.633 4.966 4.320 0.022 0.000 0.283 338 A C 0.868 178.553 177.584 0.170 0.000 1.127 338 A CA 0.539 52.700 52.037 0.207 0.000 0.810 338 A CB -0.364 18.717 19.000 0.134 0.000 1.066 338 A HN 0.597 nan 8.150 nan 0.000 0.492 339 G N -0.649 108.264 108.800 0.189 0.000 2.466 339 G HA2 0.317 4.290 3.960 0.022 0.000 0.316 339 G HA3 0.317 4.290 3.960 0.022 0.000 0.316 339 G C -0.110 174.901 174.900 0.185 0.000 1.270 339 G CA -0.001 45.222 45.100 0.206 0.000 0.982 339 G HN 2.257 nan 8.290 nan 0.000 0.506 340 V N -1.848 118.141 119.914 0.125 0.000 2.863 340 V HA 0.832 4.966 4.120 0.022 0.000 0.307 340 V C 1.707 177.815 176.094 0.024 0.000 1.061 340 V CA 0.711 63.052 62.300 0.067 0.000 1.024 340 V CB 0.811 32.667 31.823 0.054 0.000 1.049 340 V HN 3.051 nan 8.190 nan 0.000 0.471 341 G N 2.067 110.857 108.800 -0.017 0.000 2.168 341 G HA2 -0.222 3.752 3.960 0.022 0.000 0.257 341 G HA3 -0.222 3.752 3.960 0.022 0.000 0.257 341 G C 0.457 175.312 174.900 -0.075 0.000 0.997 341 G CA 0.490 45.563 45.100 -0.046 0.000 0.708 341 G HN 0.787 nan 8.290 nan 0.000 0.520 342 K N 0.121 120.465 120.400 -0.093 0.000 2.372 342 K HA 0.178 4.512 4.320 0.022 0.000 0.200 342 K C 1.121 177.598 176.600 -0.206 0.000 1.022 342 K CA -0.057 56.145 56.287 -0.141 0.000 1.125 342 K CB -0.015 32.436 32.500 -0.081 0.000 0.855 342 K HN 0.434 nan 8.250 nan 0.000 0.524 343 N N 0.940 119.520 118.700 -0.200 0.000 2.725 343 N HA -0.193 4.560 4.740 0.022 0.000 0.249 343 N C -0.546 174.772 175.510 -0.319 0.000 1.103 343 N CA 0.804 53.729 53.050 -0.209 0.000 0.707 343 N CB -1.673 36.724 38.487 -0.150 0.000 1.043 343 N HN 0.307 nan 8.380 nan 0.000 0.553 344 L N -4.532 116.349 121.223 -0.571 0.000 3.843 344 L HA -0.303 4.051 4.340 0.022 0.000 0.411 344 L C 0.631 177.061 176.870 -0.733 0.000 1.205 344 L CA 0.635 54.827 54.840 -1.081 0.000 0.945 344 L CB -2.459 39.245 42.059 -0.592 0.000 1.929 344 L HN 0.447 nan 8.230 nan 0.000 0.934 345 A N 0.416 122.987 122.820 -0.415 0.000 2.462 345 A HA 0.531 4.865 4.320 0.022 0.000 0.243 345 A C 0.949 178.540 177.584 0.011 0.000 1.076 345 A CA 0.817 52.787 52.037 -0.111 0.000 0.773 345 A CB 0.261 19.194 19.000 -0.110 0.000 1.010 345 A HN 0.424 nan 8.150 nan 0.000 0.493 346 T N 0.197 114.775 114.554 0.040 0.000 2.888 346 T HA 0.538 4.902 4.350 0.022 0.000 0.284 346 T C -0.423 174.240 174.700 -0.062 0.000 1.017 346 T CA -0.766 61.266 62.100 -0.113 0.000 1.022 346 T CB 1.135 69.959 68.868 -0.074 0.000 1.013 346 T HN 0.573 nan 8.240 nan 0.000 0.465 347 L N 3.890 124.983 121.223 -0.217 0.000 2.278 347 L HA 0.509 4.862 4.340 0.022 0.000 0.287 347 L C 0.420 177.201 176.870 -0.149 0.000 1.072 347 L CA 0.336 54.879 54.840 -0.494 0.000 0.819 347 L CB 0.145 41.965 42.059 -0.398 0.000 1.176 347 L HN 1.108 nan 8.230 nan 0.000 0.435 348 T N 0.265 114.745 114.554 -0.124 0.000 2.942 348 T HA 0.389 4.753 4.350 0.022 0.000 0.289 348 T C 1.155 175.847 174.700 -0.012 0.000 1.044 348 T CA -0.292 61.799 62.100 -0.015 0.000 1.023 348 T CB 1.291 70.165 68.868 0.010 0.000 1.123 348 T HN 0.428 nan 8.240 nan 0.000 0.512 349 S N 0.888 116.597 115.700 0.015 0.000 2.387 349 S HA -0.146 4.338 4.470 0.022 0.000 0.230 349 S C 2.176 176.781 174.600 0.009 0.000 1.035 349 S CA 1.911 60.120 58.200 0.014 0.000 1.014 349 S CB -0.954 62.256 63.200 0.016 0.000 0.836 349 S HN 0.890 nan 8.310 nan 0.000 0.466 350 T N 2.458 117.019 114.554 0.012 0.000 2.665 350 T HA -0.141 4.222 4.350 0.022 0.000 0.268 350 T C 1.951 176.663 174.700 0.019 0.000 1.035 350 T CA 1.426 63.536 62.100 0.016 0.000 1.151 350 T CB -0.497 68.384 68.868 0.022 0.000 0.862 350 T HN 0.517 nan 8.240 nan 0.000 0.438 351 A N -0.205 122.625 122.820 0.016 0.000 2.235 351 A HA 0.083 4.416 4.320 0.022 0.000 0.208 351 A C 2.420 180.013 177.584 0.014 0.000 1.172 351 A CA 0.488 52.545 52.037 0.033 0.000 0.786 351 A CB -1.013 18.020 19.000 0.055 0.000 0.804 351 A HN 0.623 nan 8.150 nan 0.000 0.479 352 c N -0.969 117.631 118.600 -0.001 0.000 2.739 352 c HA 0.549 5.133 4.570 0.022 0.000 0.285 352 c C 1.420 175.514 174.090 0.006 0.000 1.301 352 c CA 1.375 57.703 56.329 -0.002 0.000 1.700 352 c CB -0.371 42.139 42.510 0.000 0.000 2.147 352 c HN 0.859 nan 8.230 nan 0.000 0.510 353 K N 0.000 120.406 120.400 0.010 0.000 2.780 353 K HA 0.000 4.333 4.320 0.022 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543