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 1o88_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N -1.664 112.889 114.554 -0.001 0.000 3.134 2 T HA 0.291 4.655 4.350 0.024 0.000 0.260 2 T C 0.039 174.664 174.700 -0.125 0.000 1.027 2 T CA 0.531 62.611 62.100 -0.034 0.000 0.913 2 T CB -0.356 68.507 68.868 -0.009 0.000 1.046 2 T HN 0.571 nan 8.240 nan 0.000 0.553 3 D N 2.447 122.774 120.400 -0.123 0.000 2.339 3 D HA 0.248 4.902 4.640 0.024 0.000 0.256 3 D C 1.342 177.411 176.300 -0.385 0.000 1.214 3 D CA 0.267 54.165 54.000 -0.169 0.000 0.877 3 D CB 1.123 41.890 40.800 -0.056 0.000 1.111 3 D HN 0.326 nan 8.370 nan 0.000 0.478 4 T N 0.450 114.678 114.554 -0.543 0.000 3.010 4 T HA 0.302 4.667 4.350 0.024 0.000 0.257 4 T C 1.499 176.031 174.700 -0.281 0.000 1.020 4 T CA 0.228 61.768 62.100 -0.933 0.000 0.938 4 T CB 0.328 68.358 68.868 -1.398 0.000 1.049 4 T HN 0.575 nan 8.240 nan 0.000 0.522 5 G N 0.081 108.765 108.800 -0.193 0.000 2.136 5 G HA2 0.170 4.144 3.960 0.024 0.000 0.242 5 G HA3 0.170 4.144 3.960 0.024 0.000 0.242 5 G C 0.393 175.035 174.900 -0.431 0.000 0.989 5 G CA -0.190 44.835 45.100 -0.125 0.000 0.682 5 G HN 1.293 nan 8.290 nan 0.000 0.522 6 G N -2.424 105.917 108.800 -0.765 0.000 2.706 6 G HA2 0.569 4.543 3.960 0.024 0.000 0.307 6 G HA3 0.569 4.543 3.960 0.024 0.000 0.307 6 G C 0.309 174.461 174.900 -1.248 0.000 1.307 6 G CA 0.162 44.489 45.100 -1.287 0.000 0.790 6 G HN 0.118 nan 8.290 nan 0.000 0.503 7 Y N 0.608 120.548 120.300 -0.601 0.000 2.256 7 Y HA 0.180 4.744 4.550 0.023 0.000 0.288 7 Y C 2.378 178.200 175.900 -0.129 0.000 1.155 7 Y CA 1.226 59.226 58.100 -0.167 0.000 1.203 7 Y CB -0.325 38.163 38.460 0.047 0.000 0.980 7 Y HN 0.503 nan 8.280 nan 0.000 0.530 8 A N 0.655 123.457 122.820 -0.030 0.000 2.450 8 A HA 0.566 4.900 4.320 0.024 0.000 0.255 8 A C 0.107 177.613 177.584 -0.131 0.000 1.096 8 A CA 0.142 52.153 52.037 -0.043 0.000 0.778 8 A CB -0.297 18.684 19.000 -0.031 0.000 1.031 8 A HN 0.303 nan 8.150 nan 0.000 0.494 9 A N 2.869 125.656 122.820 -0.056 0.000 2.431 9 A HA 0.680 5.014 4.320 0.024 0.000 0.318 9 A C -0.100 177.470 177.584 -0.024 0.000 1.330 9 A CA -0.031 51.965 52.037 -0.067 0.000 0.804 9 A CB 0.644 19.637 19.000 -0.013 0.000 1.135 9 A HN 1.278 nan 8.150 nan 0.000 0.483 10 T N 0.416 114.948 114.554 -0.037 0.000 2.942 10 T HA 0.551 4.916 4.350 0.024 0.000 0.327 10 T C 0.170 174.924 174.700 0.090 0.000 1.360 10 T CA 0.504 62.633 62.100 0.048 0.000 1.055 10 T CB 1.443 70.373 68.868 0.102 0.000 1.261 10 T HN 1.227 nan 8.240 nan 0.000 0.485 11 A N 2.061 124.951 122.820 0.117 0.000 2.390 11 A HA 0.700 5.034 4.320 0.024 0.000 0.232 11 A C 1.535 179.224 177.584 0.175 0.000 1.233 11 A CA 1.051 53.179 52.037 0.153 0.000 0.907 11 A CB -0.924 18.142 19.000 0.109 0.000 0.967 11 A HN 2.005 nan 8.150 nan 0.000 0.512 12 G N -0.121 108.782 108.800 0.171 0.000 2.583 12 G HA2 -0.174 3.800 3.960 0.024 0.000 0.292 12 G HA3 -0.174 3.800 3.960 0.024 0.000 0.292 12 G C 1.223 176.207 174.900 0.140 0.000 1.203 12 G CA 0.243 45.439 45.100 0.160 0.000 0.987 12 G HN 1.318 nan 8.290 nan 0.000 0.554 13 G N 0.092 108.969 108.800 0.128 0.000 2.880 13 G HA2 0.128 4.103 3.960 0.024 0.000 0.209 13 G HA3 0.128 4.103 3.960 0.024 0.000 0.209 13 G C 0.834 175.802 174.900 0.113 0.000 1.157 13 G CA 0.781 45.958 45.100 0.129 0.000 0.779 13 G HN 0.598 nan 8.290 nan 0.000 0.539 14 N N 1.340 120.104 118.700 0.107 0.000 3.210 14 N HA 0.148 4.903 4.740 0.024 0.000 0.314 14 N C 0.232 175.794 175.510 0.087 0.000 1.291 14 N CA 0.148 53.254 53.050 0.092 0.000 1.202 14 N CB 0.512 39.056 38.487 0.095 0.000 1.475 14 N HN 0.271 nan 8.380 nan 0.000 0.554 15 V N -2.635 117.331 119.914 0.087 0.000 3.221 15 V HA 0.500 4.634 4.120 0.024 0.000 0.305 15 V C 0.781 176.916 176.094 0.068 0.000 1.263 15 V CA -0.831 61.515 62.300 0.076 0.000 1.048 15 V CB 0.987 32.859 31.823 0.080 0.000 1.203 15 V HN -0.050 nan 8.190 nan 0.000 0.476 16 T N 0.898 115.488 114.554 0.060 0.000 2.870 16 T HA 0.501 4.865 4.350 0.024 0.000 0.300 16 T C 1.040 175.775 174.700 0.059 0.000 0.989 16 T CA 1.523 63.654 62.100 0.051 0.000 1.139 16 T CB -0.029 68.864 68.868 0.042 0.000 0.920 16 T HN 2.258 nan 8.240 nan 0.000 0.537 17 G N 2.881 111.710 108.800 0.049 0.000 2.159 17 G HA2 -0.118 3.856 3.960 0.024 0.000 0.256 17 G HA3 -0.118 3.856 3.960 0.024 0.000 0.256 17 G C 0.308 175.250 174.900 0.069 0.000 0.977 17 G CA 0.011 45.141 45.100 0.049 0.000 0.652 17 G HN 1.181 nan 8.290 nan 0.000 0.531 18 A N -0.381 122.488 122.820 0.080 0.000 2.498 18 A HA 0.572 4.906 4.320 0.024 0.000 0.239 18 A C 0.576 178.205 177.584 0.074 0.000 1.068 18 A CA 0.671 52.773 52.037 0.109 0.000 0.766 18 A CB 0.764 19.822 19.000 0.098 0.000 1.003 18 A HN 1.196 nan 8.150 nan 0.000 0.497 19 V N 3.124 123.105 119.914 0.110 0.000 2.370 19 V HA 0.298 4.432 4.120 0.024 0.000 0.283 19 V C 0.381 176.521 176.094 0.076 0.000 1.023 19 V CA -0.309 62.014 62.300 0.038 0.000 0.857 19 V CB 1.373 33.160 31.823 -0.060 0.000 0.985 19 V HN 0.878 nan 8.190 nan 0.000 0.443 20 S N 5.793 121.516 115.700 0.038 0.000 2.499 20 S HA 0.575 5.059 4.470 0.024 0.000 0.279 20 S C -0.232 174.389 174.600 0.035 0.000 1.219 20 S CA -0.737 57.487 58.200 0.039 0.000 1.062 20 S CB 0.607 63.822 63.200 0.024 0.000 0.978 20 S HN 0.580 nan 8.310 nan 0.000 0.489 21 K N 1.906 122.331 120.400 0.042 0.000 2.469 21 K HA 0.479 4.813 4.320 0.024 0.000 0.254 21 K C -0.914 175.705 176.600 0.030 0.000 0.939 21 K CA -0.682 55.627 56.287 0.037 0.000 0.812 21 K CB 2.065 34.596 32.500 0.052 0.000 1.301 21 K HN 0.423 nan 8.250 nan 0.000 0.433 22 T N 1.085 115.652 114.554 0.021 0.000 2.758 22 T HA 0.527 4.891 4.350 0.024 0.000 0.285 22 T C -0.553 174.161 174.700 0.022 0.000 0.981 22 T CA -0.586 61.523 62.100 0.016 0.000 0.965 22 T CB 1.223 70.089 68.868 -0.003 0.000 0.927 22 T HN 0.566 nan 8.240 nan 0.000 0.448 23 A N 2.341 125.189 122.820 0.046 0.000 2.271 23 A HA 0.585 4.919 4.320 0.024 0.000 0.317 23 A C 1.195 178.800 177.584 0.034 0.000 1.245 23 A CA -0.720 51.361 52.037 0.074 0.000 0.857 23 A CB 0.494 19.587 19.000 0.155 0.000 1.175 23 A HN 0.869 nan 8.150 nan 0.000 0.512 24 T N -1.145 113.408 114.554 -0.001 0.000 3.086 24 T HA 0.363 4.727 4.350 0.024 0.000 0.250 24 T C 0.595 175.284 174.700 -0.018 0.000 1.074 24 T CA 0.652 62.708 62.100 -0.074 0.000 0.988 24 T CB -0.585 68.251 68.868 -0.054 0.000 0.988 24 T HN 1.431 nan 8.240 nan 0.000 0.530 25 S N -0.572 115.196 115.700 0.113 0.000 2.643 25 S HA 0.488 4.972 4.470 0.024 0.000 0.270 25 S C 0.731 175.412 174.600 0.136 0.000 1.166 25 S CA -0.711 57.596 58.200 0.179 0.000 0.815 25 S CB 1.183 64.413 63.200 0.050 0.000 1.139 25 S HN 0.064 nan 8.310 nan 0.000 0.472 26 M N 0.474 120.016 119.600 -0.098 0.000 2.086 26 M HA -0.117 4.377 4.480 0.024 0.000 0.261 26 M C 2.131 178.217 176.300 -0.356 0.000 1.067 26 M CA 2.279 57.211 55.300 -0.614 0.000 1.116 26 M CB -0.486 31.480 32.600 -1.058 0.000 1.348 26 M HN 0.900 nan 8.290 nan 0.000 0.407 27 Q N 0.866 120.540 119.800 -0.210 0.000 2.170 27 Q HA -0.199 4.155 4.340 0.024 0.000 0.203 27 Q C 1.282 177.226 176.000 -0.093 0.000 0.976 27 Q CA 2.215 57.934 55.803 -0.139 0.000 0.858 27 Q CB -0.430 28.255 28.738 -0.089 0.000 0.907 27 Q HN 0.547 nan 8.270 nan 0.000 0.433 28 D N -0.403 119.963 120.400 -0.056 0.000 2.097 28 D HA -0.130 4.525 4.640 0.024 0.000 0.195 28 D C 1.813 178.093 176.300 -0.033 0.000 0.989 28 D CA 1.345 55.331 54.000 -0.023 0.000 0.827 28 D CB -0.192 40.617 40.800 0.014 0.000 0.966 28 D HN 0.372 nan 8.370 nan 0.000 0.456 29 I N 0.289 120.829 120.570 -0.051 0.000 2.208 29 I HA -0.244 3.940 4.170 0.024 0.000 0.245 29 I C 2.374 178.426 176.117 -0.108 0.000 1.097 29 I CA 0.622 61.878 61.300 -0.074 0.000 1.363 29 I CB -0.330 37.601 38.000 -0.115 0.000 1.051 29 I HN -0.085 nan 8.210 nan 0.000 0.413 30 V N 1.321 121.155 119.914 -0.133 0.000 2.295 30 V HA -0.310 3.824 4.120 0.024 0.000 0.246 30 V C 2.001 178.051 176.094 -0.073 0.000 1.049 30 V CA 2.501 64.732 62.300 -0.115 0.000 1.024 30 V CB -1.037 30.713 31.823 -0.123 0.000 0.648 30 V HN 0.485 nan 8.190 nan 0.000 0.447 31 N N -0.133 118.533 118.700 -0.056 0.000 2.166 31 N HA -0.099 4.655 4.740 0.024 0.000 0.186 31 N C 1.855 177.356 175.510 -0.015 0.000 1.019 31 N CA 1.283 54.317 53.050 -0.028 0.000 0.856 31 N CB -0.194 38.281 38.487 -0.019 0.000 0.993 31 N HN 0.410 nan 8.380 nan 0.000 0.426 32 I N 1.045 121.602 120.570 -0.022 0.000 2.179 32 I HA -0.250 3.934 4.170 0.024 0.000 0.242 32 I C 1.978 178.074 176.117 -0.035 0.000 1.088 32 I CA 1.130 62.427 61.300 -0.005 0.000 1.357 32 I CB -0.180 37.817 38.000 -0.005 0.000 1.051 32 I HN 0.143 nan 8.210 nan 0.000 0.409 33 I N 0.464 120.972 120.570 -0.103 0.000 2.226 33 I HA -0.314 3.870 4.170 0.024 0.000 0.245 33 I C 2.128 178.206 176.117 -0.065 0.000 1.100 33 I CA 1.587 62.773 61.300 -0.190 0.000 1.374 33 I CB -0.410 37.441 38.000 -0.248 0.000 1.057 33 I HN 0.245 nan 8.210 nan 0.000 0.413 34 D N 0.846 121.230 120.400 -0.027 0.000 2.144 34 D HA -0.145 4.510 4.640 0.024 0.000 0.199 34 D C 2.156 178.475 176.300 0.032 0.000 0.984 34 D CA 1.362 55.371 54.000 0.014 0.000 0.834 34 D CB 0.099 40.902 40.800 0.005 0.000 0.955 34 D HN 0.301 nan 8.370 nan 0.000 0.465 35 A N 0.089 122.931 122.820 0.036 0.000 2.014 35 A HA 0.170 4.504 4.320 0.024 0.000 0.218 35 A C 2.155 179.791 177.584 0.085 0.000 1.163 35 A CA 1.389 53.471 52.037 0.075 0.000 0.652 35 A CB -0.572 18.486 19.000 0.097 0.000 0.808 35 A HN 0.263 nan 8.150 nan 0.000 0.449 36 A N -0.407 122.413 122.820 0.001 0.000 2.239 36 A HA 0.021 4.355 4.320 0.024 0.000 0.209 36 A C 1.889 179.334 177.584 -0.232 0.000 1.171 36 A CA 0.611 52.459 52.037 -0.314 0.000 0.768 36 A CB -0.358 18.479 19.000 -0.271 0.000 0.790 36 A HN 0.530 nan 8.150 nan 0.000 0.478 37 R N -0.838 119.652 120.500 -0.016 0.000 2.334 37 R HA 0.298 4.652 4.340 0.024 0.000 0.216 37 R C -0.502 175.789 176.300 -0.015 0.000 0.905 37 R CA -0.031 56.061 56.100 -0.013 0.000 1.064 37 R CB 0.054 30.380 30.300 0.044 0.000 1.046 37 R HN 0.383 nan 8.270 nan 0.000 0.508 38 L N 2.050 123.288 121.223 0.025 0.000 2.309 38 L HA 0.232 4.586 4.340 0.024 0.000 0.282 38 L C 0.027 176.963 176.870 0.110 0.000 1.036 38 L CA -1.042 53.837 54.840 0.065 0.000 0.806 38 L CB 1.123 43.230 42.059 0.081 0.000 1.220 38 L HN 0.049 nan 8.230 nan 0.000 0.429 39 D N 2.038 122.486 120.400 0.080 0.000 2.478 39 D HA 0.213 4.867 4.640 0.024 0.000 0.269 39 D C 1.012 177.362 176.300 0.084 0.000 1.232 39 D CA -0.270 53.784 54.000 0.090 0.000 1.059 39 D CB 0.852 41.684 40.800 0.054 0.000 1.104 39 D HN 0.481 nan 8.370 nan 0.000 0.566 40 A N -0.289 122.571 122.820 0.067 0.000 2.076 40 A HA -0.202 4.132 4.320 0.024 0.000 0.220 40 A C 1.493 179.099 177.584 0.037 0.000 1.160 40 A CA 1.201 53.266 52.037 0.047 0.000 0.653 40 A CB -0.714 18.306 19.000 0.033 0.000 0.801 40 A HN 0.556 nan 8.150 nan 0.000 0.455 41 N N -1.126 117.596 118.700 0.035 0.000 2.280 41 N HA 0.173 4.927 4.740 0.024 0.000 0.192 41 N C 1.082 176.610 175.510 0.030 0.000 1.109 41 N CA 0.946 54.012 53.050 0.028 0.000 0.855 41 N CB 0.521 39.022 38.487 0.022 0.000 0.974 41 N HN 0.622 nan 8.380 nan 0.000 0.482 42 G N 0.961 109.784 108.800 0.039 0.000 2.143 42 G HA2 -0.285 3.689 3.960 0.024 0.000 0.249 42 G HA3 -0.285 3.689 3.960 0.024 0.000 0.249 42 G C -0.014 174.905 174.900 0.032 0.000 0.981 42 G CA 0.020 45.143 45.100 0.039 0.000 0.665 42 G HN 0.303 nan 8.290 nan 0.000 0.528 43 K N 0.431 120.848 120.400 0.029 0.000 2.110 43 K HA 0.475 4.809 4.320 0.024 0.000 0.263 43 K C 0.492 177.104 176.600 0.020 0.000 0.975 43 K CA -0.670 55.630 56.287 0.021 0.000 0.895 43 K CB 1.218 33.728 32.500 0.017 0.000 1.060 43 K HN 0.131 nan 8.250 nan 0.000 0.448 44 K N 1.253 121.661 120.400 0.013 0.000 2.326 44 K HA 0.178 4.512 4.320 0.024 0.000 0.275 44 K C -0.572 176.022 176.600 -0.010 0.000 1.018 44 K CA -0.334 55.955 56.287 0.004 0.000 0.962 44 K CB 0.906 33.409 32.500 0.005 0.000 0.953 44 K HN 0.192 nan 8.250 nan 0.000 0.475 45 V N 3.426 123.322 119.914 -0.029 0.000 2.448 45 V HA 0.127 4.262 4.120 0.024 0.000 0.295 45 V C -0.201 175.844 176.094 -0.083 0.000 1.025 45 V CA -0.994 61.276 62.300 -0.050 0.000 0.859 45 V CB 1.399 33.188 31.823 -0.058 0.000 0.988 45 V HN 0.599 nan 8.190 nan 0.000 0.431 46 K N 3.379 123.738 120.400 -0.068 0.000 2.447 46 K HA 0.453 4.787 4.320 0.024 0.000 0.281 46 K C 1.105 177.624 176.600 -0.134 0.000 1.031 46 K CA 1.336 57.577 56.287 -0.077 0.000 1.019 46 K CB 0.138 32.609 32.500 -0.048 0.000 0.918 46 K HN 1.057 nan 8.250 nan 0.000 0.476 47 G N 2.054 110.745 108.800 -0.183 0.000 2.213 47 G HA2 -0.066 3.908 3.960 0.024 0.000 0.236 47 G HA3 -0.066 3.908 3.960 0.024 0.000 0.236 47 G C 0.596 175.095 174.900 -0.668 0.000 0.991 47 G CA -0.053 44.868 45.100 -0.298 0.000 0.629 47 G HN 1.573 nan 8.290 nan 0.000 0.517 48 G N -1.752 106.702 108.800 -0.576 0.000 2.570 48 G HA2 0.476 4.450 3.960 0.024 0.000 0.686 48 G HA3 0.476 4.450 3.960 0.024 0.000 0.686 48 G C 0.532 175.181 174.900 -0.419 0.000 1.257 48 G CA 0.802 45.432 45.100 -0.785 0.000 0.846 48 G HN 1.827 nan 8.290 nan 0.000 0.627 49 A N -0.052 122.579 122.820 -0.314 0.000 2.014 49 A HA 0.681 5.015 4.320 0.024 0.000 0.210 49 A C 0.626 178.221 177.584 0.018 0.000 1.188 49 A CA 2.180 54.144 52.037 -0.121 0.000 0.731 49 A CB 0.008 19.003 19.000 -0.009 0.000 0.858 49 A HN 2.174 nan 8.150 nan 0.000 0.464 50 Y N -4.359 115.970 120.300 0.048 0.000 2.609 50 Y HA 0.698 5.262 4.550 0.024 0.000 0.336 50 Y C -3.562 172.437 175.900 0.165 0.000 1.129 50 Y CA -3.701 54.446 58.100 0.079 0.000 1.040 50 Y CB 0.038 38.544 38.460 0.077 0.000 1.310 50 Y HN -0.191 nan 8.280 nan 0.000 0.460 51 P HA 0.377 nan 4.420 nan 0.000 0.272 51 P C -1.040 176.464 177.300 0.341 0.000 1.223 51 P CA -0.042 63.236 63.100 0.298 0.000 0.784 51 P CB 0.858 32.680 31.700 0.203 0.000 0.923 52 L N 1.674 123.046 121.223 0.248 0.000 2.401 52 L HA 0.531 4.885 4.340 0.024 0.000 0.266 52 L C -0.948 175.981 176.870 0.097 0.000 0.991 52 L CA -1.038 53.904 54.840 0.169 0.000 0.818 52 L CB 2.440 44.534 42.059 0.057 0.000 1.321 52 L HN 0.016 nan 8.230 nan 0.000 0.413 53 V N 4.417 124.381 119.914 0.083 0.000 2.380 53 V HA 0.437 4.571 4.120 0.024 0.000 0.286 53 V C -0.171 175.949 176.094 0.044 0.000 1.015 53 V CA -0.276 62.058 62.300 0.056 0.000 0.834 53 V CB 1.716 33.573 31.823 0.056 0.000 1.009 53 V HN 0.481 nan 8.190 nan 0.000 0.428 54 I N 3.701 124.289 120.570 0.029 0.000 2.339 54 I HA 0.386 4.570 4.170 0.024 0.000 0.290 54 I C 0.262 176.411 176.117 0.053 0.000 0.994 54 I CA -0.116 61.206 61.300 0.036 0.000 1.191 54 I CB 1.890 39.902 38.000 0.020 0.000 1.343 54 I HN 0.444 nan 8.210 nan 0.000 0.458 55 T N 5.802 120.390 114.554 0.056 0.000 2.743 55 T HA 0.205 4.569 4.350 0.024 0.000 0.292 55 T C -0.656 174.103 174.700 0.099 0.000 0.972 55 T CA -0.201 61.935 62.100 0.060 0.000 0.967 55 T CB 0.171 69.052 68.868 0.023 0.000 0.926 55 T HN 0.279 nan 8.240 nan 0.000 0.459 56 Y N 3.773 124.075 120.300 0.004 0.000 2.383 56 Y HA 0.373 4.937 4.550 0.024 0.000 0.344 56 Y C 1.315 177.224 175.900 0.016 0.000 0.986 56 Y CA -0.759 57.355 58.100 0.022 0.000 1.175 56 Y CB 0.812 39.300 38.460 0.046 0.000 1.152 56 Y HN 0.676 nan 8.280 nan 0.000 0.511 57 T N 1.381 115.635 114.554 -0.499 0.000 3.044 57 T HA 0.355 4.719 4.350 0.024 0.000 0.260 57 T C 0.825 175.177 174.700 -0.580 0.000 1.019 57 T CA 0.101 61.946 62.100 -0.426 0.000 0.921 57 T CB -0.339 68.405 68.868 -0.207 0.000 1.053 57 T HN 0.764 nan 8.240 nan 0.000 0.533 58 G N 1.290 109.418 108.800 -1.120 0.000 2.569 58 G HA2 0.383 4.357 3.960 0.024 0.000 0.249 58 G HA3 0.383 4.357 3.960 0.024 0.000 0.249 58 G C -0.624 174.078 174.900 -0.330 0.000 1.216 58 G CA -0.592 44.132 45.100 -0.627 0.000 0.845 58 G HN 0.415 nan 8.290 nan 0.000 0.568 59 N N 0.005 118.669 118.700 -0.060 0.000 2.430 59 N HA 0.148 4.902 4.740 0.024 0.000 0.290 59 N C -0.630 174.928 175.510 0.081 0.000 1.063 59 N CA -0.352 52.714 53.050 0.027 0.000 0.883 59 N CB 1.907 40.389 38.487 -0.008 0.000 1.465 59 N HN 0.554 nan 8.380 nan 0.000 0.493 60 E N 2.114 122.382 120.200 0.113 0.000 2.736 60 E HA 0.092 4.456 4.350 0.024 0.000 0.208 60 E C -0.254 176.388 176.600 0.071 0.000 0.996 60 E CA -0.373 56.087 56.400 0.101 0.000 1.104 60 E CB 0.594 30.375 29.700 0.136 0.000 1.111 60 E HN 0.498 nan 8.360 nan 0.000 0.455 61 D N 0.792 121.230 120.400 0.063 0.000 2.158 61 D HA -0.150 4.504 4.640 0.024 0.000 0.197 61 D C 1.735 178.057 176.300 0.038 0.000 0.995 61 D CA 1.177 55.212 54.000 0.058 0.000 0.846 61 D CB 0.049 40.877 40.800 0.047 0.000 0.941 61 D HN 0.038 nan 8.370 nan 0.000 0.456 62 S N 0.305 116.023 115.700 0.030 0.000 2.365 62 S HA -0.132 4.352 4.470 0.024 0.000 0.225 62 S C 2.203 176.811 174.600 0.013 0.000 1.039 62 S CA 0.711 58.921 58.200 0.017 0.000 1.033 62 S CB -0.311 62.899 63.200 0.018 0.000 0.887 62 S HN 0.271 nan 8.310 nan 0.000 0.447 63 L N 0.717 121.956 121.223 0.026 0.000 2.046 63 L HA -0.080 4.274 4.340 0.024 0.000 0.208 63 L C 2.251 179.126 176.870 0.008 0.000 1.077 63 L CA 1.095 55.950 54.840 0.025 0.000 0.747 63 L CB -0.577 41.511 42.059 0.048 0.000 0.896 63 L HN 0.286 nan 8.230 nan 0.000 0.432 64 I N -0.003 120.575 120.570 0.015 0.000 2.226 64 I HA -0.275 3.909 4.170 0.024 0.000 0.245 64 I C 2.183 178.238 176.117 -0.104 0.000 1.100 64 I CA 1.093 62.390 61.300 -0.005 0.000 1.374 64 I CB -0.378 37.674 38.000 0.087 0.000 1.057 64 I HN 0.344 nan 8.210 nan 0.000 0.413 65 N N 1.087 119.754 118.700 -0.055 0.000 2.188 65 N HA -0.098 4.656 4.740 0.024 0.000 0.184 65 N C 1.875 177.321 175.510 -0.107 0.000 1.018 65 N CA 1.524 54.524 53.050 -0.083 0.000 0.858 65 N CB -0.351 38.118 38.487 -0.030 0.000 0.989 65 N HN 0.347 nan 8.380 nan 0.000 0.426 66 A N 0.902 123.680 122.820 -0.070 0.000 1.930 66 A HA 0.123 4.457 4.320 0.024 0.000 0.217 66 A C 2.333 179.873 177.584 -0.073 0.000 1.175 66 A CA 1.649 53.653 52.037 -0.055 0.000 0.627 66 A CB -0.660 18.324 19.000 -0.026 0.000 0.815 66 A HN 0.294 nan 8.150 nan 0.000 0.443 67 A N -0.135 122.631 122.820 -0.091 0.000 1.930 67 A HA 0.224 4.558 4.320 0.024 0.000 0.217 67 A C 2.436 179.907 177.584 -0.188 0.000 1.175 67 A CA 1.793 53.794 52.037 -0.060 0.000 0.627 67 A CB -0.862 18.157 19.000 0.032 0.000 0.815 67 A HN 0.999 nan 8.150 nan 0.000 0.443 68 A N -0.277 122.225 122.820 -0.529 0.000 1.969 68 A HA 0.230 4.565 4.320 0.024 0.000 0.218 68 A C 2.281 179.739 177.584 -0.210 0.000 1.169 68 A CA 1.715 53.326 52.037 -0.710 0.000 0.635 68 A CB -0.683 17.855 19.000 -0.769 0.000 0.810 68 A HN 1.029 nan 8.150 nan 0.000 0.445 69 A N -1.259 121.479 122.820 -0.136 0.000 2.208 69 A HA 0.135 4.469 4.320 0.024 0.000 0.209 69 A C 0.916 178.489 177.584 -0.018 0.000 1.161 69 A CA 1.087 53.091 52.037 -0.056 0.000 0.782 69 A CB -0.250 18.721 19.000 -0.048 0.000 0.816 69 A HN 0.446 nan 8.150 nan 0.000 0.477 70 N N -0.408 118.291 118.700 -0.001 0.000 2.700 70 N HA 0.132 4.886 4.740 0.024 0.000 0.242 70 N C 0.521 176.082 175.510 0.084 0.000 1.541 70 N CA -0.130 52.938 53.050 0.031 0.000 0.764 70 N CB -0.190 38.302 38.487 0.008 0.000 1.319 70 N HN 0.296 nan 8.380 nan 0.000 0.518 71 I N -2.279 118.384 120.570 0.156 0.000 2.335 71 I HA -0.144 4.040 4.170 0.024 0.000 0.251 71 I C 1.086 177.287 176.117 0.140 0.000 1.129 71 I CA 1.098 62.571 61.300 0.287 0.000 1.402 71 I CB -0.394 37.894 38.000 0.479 0.000 1.069 71 I HN 0.183 nan 8.210 nan 0.000 0.424 72 c N 2.195 120.878 118.600 0.137 0.000 2.491 72 c HA 0.189 4.773 4.570 0.024 0.000 0.277 72 c C 2.604 176.741 174.090 0.078 0.000 1.455 72 c CA 0.548 56.980 56.329 0.172 0.000 1.758 72 c CB -1.797 40.834 42.510 0.201 0.000 1.745 72 c HN 0.775 nan 8.230 nan 0.000 0.558 73 G N -0.641 108.148 108.800 -0.018 0.000 2.939 73 G HA2 -0.038 3.937 3.960 0.024 0.000 0.210 73 G HA3 -0.038 3.937 3.960 0.024 0.000 0.210 73 G C 1.638 176.415 174.900 -0.205 0.000 1.160 73 G CA 0.177 45.192 45.100 -0.142 0.000 0.770 73 G HN 0.428 nan 8.290 nan 0.000 0.543 74 Q N 0.422 120.149 119.800 -0.122 0.000 2.083 74 Q HA -0.065 4.289 4.340 0.024 0.000 0.198 74 Q C 2.413 178.349 176.000 -0.106 0.000 0.969 74 Q CA 1.094 56.849 55.803 -0.081 0.000 0.838 74 Q CB -0.560 28.194 28.738 0.026 0.000 0.900 74 Q HN 0.921 nan 8.270 nan 0.000 0.436 75 W N 1.460 122.648 121.300 -0.185 0.000 2.325 75 W HA -0.172 4.503 4.660 0.025 0.000 0.299 75 W C 1.530 178.008 176.519 -0.068 0.000 1.215 75 W CA 1.577 58.834 57.345 -0.146 0.000 1.244 75 W CB -1.175 28.177 29.460 -0.180 0.000 1.140 75 W HN 0.180 nan 8.180 nan 0.000 0.523 76 S N 0.502 115.796 115.700 -0.678 0.000 2.527 76 S HA 0.051 4.535 4.470 0.024 0.000 0.222 76 S C 0.878 175.314 174.600 -0.275 0.000 0.985 76 S CA 0.093 57.909 58.200 -0.639 0.000 0.921 76 S CB -0.271 62.228 63.200 -1.169 0.000 0.772 76 S HN 0.170 nan 8.310 nan 0.000 0.529 77 K N 1.631 121.915 120.400 -0.195 0.000 2.149 77 K HA 0.217 4.551 4.320 0.024 0.000 0.245 77 K C -0.681 175.910 176.600 -0.016 0.000 1.024 77 K CA -0.559 55.674 56.287 -0.091 0.000 0.899 77 K CB 0.125 32.592 32.500 -0.055 0.000 1.038 77 K HN 0.170 nan 8.250 nan 0.000 0.496 78 D N 2.594 122.999 120.400 0.009 0.000 2.414 78 D HA 0.092 4.747 4.640 0.024 0.000 0.242 78 D C -2.105 174.254 176.300 0.098 0.000 1.129 78 D CA -1.187 52.842 54.000 0.049 0.000 0.885 78 D CB 0.345 41.173 40.800 0.047 0.000 1.198 78 D HN 0.239 nan 8.370 nan 0.000 0.437 79 P HA 0.209 nan 4.420 nan 0.000 0.277 79 P C -0.470 177.007 177.300 0.296 0.000 1.240 79 P CA -0.467 62.783 63.100 0.250 0.000 0.798 79 P CB 1.208 33.071 31.700 0.272 0.000 0.979 80 R N 0.970 121.637 120.500 0.279 0.000 2.480 80 R HA 0.736 5.091 4.340 0.024 0.000 0.306 80 R C -0.039 176.194 176.300 -0.113 0.000 0.958 80 R CA -0.551 55.620 56.100 0.119 0.000 0.861 80 R CB 2.239 32.604 30.300 0.108 0.000 1.171 80 R HN 0.794 nan 8.270 nan 0.000 0.445 81 G N 0.851 109.354 108.800 -0.494 0.000 2.632 81 G HA2 0.337 4.311 3.960 0.024 0.000 0.292 81 G HA3 0.337 4.311 3.960 0.024 0.000 0.292 81 G C -1.631 172.763 174.900 -0.844 0.000 1.465 81 G CA -0.478 43.900 45.100 -1.204 0.000 0.824 81 G HN 0.262 nan 8.290 nan 0.000 0.509 82 V N 0.913 120.415 119.914 -0.687 0.000 2.394 82 V HA 0.468 4.602 4.120 0.024 0.000 0.282 82 V C 0.265 176.205 176.094 -0.256 0.000 1.031 82 V CA -0.514 61.551 62.300 -0.391 0.000 0.881 82 V CB 1.410 33.043 31.823 -0.316 0.000 0.982 82 V HN 0.788 nan 8.190 nan 0.000 0.451 83 E N 4.694 124.850 120.200 -0.073 0.000 2.197 83 E HA 0.509 4.873 4.350 0.024 0.000 0.281 83 E C -1.071 175.548 176.600 0.033 0.000 0.995 83 E CA -0.604 55.845 56.400 0.081 0.000 0.808 83 E CB 1.273 31.081 29.700 0.180 0.000 1.093 83 E HN 0.637 nan 8.360 nan 0.000 0.394 84 I N 5.248 125.854 120.570 0.061 0.000 2.460 84 I HA 0.234 4.418 4.170 0.024 0.000 0.277 84 I C -0.207 175.971 176.117 0.101 0.000 1.057 84 I CA -0.434 60.888 61.300 0.038 0.000 1.179 84 I CB 0.860 38.864 38.000 0.006 0.000 1.329 84 I HN 0.247 nan 8.210 nan 0.000 0.478 85 K N 5.919 126.385 120.400 0.110 0.000 2.235 85 K HA 0.311 4.646 4.320 0.024 0.000 0.266 85 K C -0.034 176.647 176.600 0.134 0.000 0.980 85 K CA -0.278 56.078 56.287 0.115 0.000 0.849 85 K CB 0.842 33.399 32.500 0.095 0.000 1.098 85 K HN 0.458 nan 8.250 nan 0.000 0.445 86 E N 2.049 122.317 120.200 0.114 0.000 2.269 86 E HA -0.262 4.102 4.350 0.024 0.000 0.223 86 E C -1.346 175.313 176.600 0.099 0.000 1.244 86 E CA 0.509 56.960 56.400 0.085 0.000 0.713 86 E CB -1.004 28.725 29.700 0.049 0.000 1.178 86 E HN 0.346 nan 8.360 nan 0.000 0.370 87 F N 0.691 120.645 119.950 0.007 0.000 2.434 87 F HA 0.247 4.788 4.527 0.024 0.000 0.355 87 F C 1.090 176.894 175.800 0.006 0.000 1.115 87 F CA 0.074 58.071 58.000 -0.006 0.000 1.010 87 F CB 1.130 40.122 39.000 -0.012 0.000 1.234 87 F HN -0.015 nan 8.300 nan 0.000 0.439 88 T N 0.438 114.882 114.554 -0.184 0.000 3.044 88 T HA 0.142 4.506 4.350 0.024 0.000 0.260 88 T C 1.513 176.166 174.700 -0.078 0.000 1.019 88 T CA -0.182 61.883 62.100 -0.059 0.000 0.921 88 T CB 0.035 68.868 68.868 -0.057 0.000 1.053 88 T HN 0.326 nan 8.240 nan 0.000 0.533 89 K N 1.778 122.037 120.400 -0.235 0.000 2.283 89 K HA 0.224 4.559 4.320 0.024 0.000 0.202 89 K C 1.139 177.802 176.600 0.105 0.000 1.048 89 K CA 0.878 57.108 56.287 -0.097 0.000 0.948 89 K CB -0.410 31.961 32.500 -0.215 0.000 0.742 89 K HN 0.717 nan 8.250 nan 0.000 0.458 90 G N 1.448 110.384 108.800 0.227 0.000 3.326 90 G HA2 -0.073 3.902 3.960 0.024 0.000 0.681 90 G HA3 -0.073 3.902 3.960 0.024 0.000 0.681 90 G C -1.189 173.869 174.900 0.264 0.000 1.255 90 G CA -0.567 44.661 45.100 0.214 0.000 0.976 90 G HN 0.159 nan 8.290 nan 0.000 0.563 91 I N 1.428 122.113 120.570 0.192 0.000 2.656 91 I HA 0.811 4.996 4.170 0.024 0.000 0.292 91 I C -0.614 175.542 176.117 0.065 0.000 1.144 91 I CA -0.657 60.698 61.300 0.092 0.000 1.038 91 I CB 2.262 40.223 38.000 -0.065 0.000 1.244 91 I HN 0.519 nan 8.210 nan 0.000 0.420 92 T N 7.898 122.478 114.554 0.044 0.000 2.841 92 T HA 0.575 4.940 4.350 0.024 0.000 0.285 92 T C -0.522 174.182 174.700 0.007 0.000 0.991 92 T CA -0.293 61.828 62.100 0.036 0.000 0.966 92 T CB 1.279 70.178 68.868 0.052 0.000 0.962 92 T HN 0.326 nan 8.240 nan 0.000 0.438 93 I N 4.176 124.741 120.570 -0.009 0.000 2.382 93 I HA 0.519 4.703 4.170 0.024 0.000 0.285 93 I C -0.633 175.477 176.117 -0.011 0.000 1.007 93 I CA -0.732 60.562 61.300 -0.010 0.000 1.142 93 I CB 1.327 39.307 38.000 -0.032 0.000 1.289 93 I HN 0.498 nan 8.210 nan 0.000 0.453 94 I N 5.430 126.008 120.570 0.014 0.000 2.465 94 I HA 0.623 4.807 4.170 0.024 0.000 0.291 94 I C 0.280 176.432 176.117 0.058 0.000 1.014 94 I CA -0.332 60.972 61.300 0.006 0.000 1.093 94 I CB 1.624 39.615 38.000 -0.015 0.000 1.267 94 I HN 0.574 nan 8.210 nan 0.000 0.431 95 G N 5.395 114.233 108.800 0.064 0.000 2.444 95 G HA2 0.581 4.556 3.960 0.024 0.000 0.268 95 G HA3 0.581 4.556 3.960 0.024 0.000 0.268 95 G C -0.246 174.685 174.900 0.052 0.000 1.203 95 G CA -0.283 44.895 45.100 0.131 0.000 0.835 95 G HN 0.887 nan 8.290 nan 0.000 0.543 96 A N 2.062 124.899 122.820 0.029 0.000 2.332 96 A HA 0.460 4.794 4.320 0.024 0.000 0.258 96 A C 0.599 178.173 177.584 -0.017 0.000 1.087 96 A CA -0.669 51.357 52.037 -0.018 0.000 0.802 96 A CB 0.302 19.271 19.000 -0.052 0.000 1.042 96 A HN 0.641 nan 8.150 nan 0.000 0.489 97 N N 0.149 118.831 118.700 -0.029 0.000 2.483 97 N HA 0.355 5.109 4.740 0.024 0.000 0.264 97 N C 1.091 176.585 175.510 -0.026 0.000 1.197 97 N CA 1.548 54.582 53.050 -0.027 0.000 0.927 97 N CB 1.039 39.503 38.487 -0.037 0.000 1.065 97 N HN 1.220 nan 8.380 nan 0.000 0.461 98 G N 0.549 109.341 108.800 -0.014 0.000 2.194 98 G HA2 -0.291 3.683 3.960 0.024 0.000 0.236 98 G HA3 -0.291 3.683 3.960 0.024 0.000 0.236 98 G C 0.247 175.140 174.900 -0.010 0.000 0.987 98 G CA 0.378 45.469 45.100 -0.014 0.000 0.635 98 G HN 0.809 nan 8.290 nan 0.000 0.520 99 S N -0.030 115.665 115.700 -0.007 0.000 2.617 99 S HA 0.800 5.284 4.470 0.024 0.000 0.269 99 S C 0.161 174.821 174.600 0.099 0.000 1.292 99 S CA 0.813 59.012 58.200 -0.003 0.000 1.010 99 S CB 2.029 65.212 63.200 -0.028 0.000 0.944 99 S HN 2.086 nan 8.310 nan 0.000 0.536 100 S N -0.227 115.578 115.700 0.176 0.000 2.565 100 S HA 0.808 5.292 4.470 0.024 0.000 0.269 100 S C -1.052 173.651 174.600 0.172 0.000 1.153 100 S CA -0.618 57.675 58.200 0.156 0.000 0.835 100 S CB 1.105 64.371 63.200 0.111 0.000 1.122 100 S HN 1.855 nan 8.310 nan 0.000 0.462 101 A N 1.148 123.912 122.820 -0.094 0.000 2.422 101 A HA 0.722 5.056 4.320 0.024 0.000 0.302 101 A C -0.402 176.948 177.584 -0.390 0.000 1.041 101 A CA -0.749 51.014 52.037 -0.457 0.000 0.708 101 A CB 1.270 19.459 19.000 -1.351 0.000 1.257 101 A HN 0.932 nan 8.150 nan 0.000 0.414 102 N N 1.575 120.135 118.700 -0.232 0.000 2.458 102 N HA 0.334 5.088 4.740 0.024 0.000 0.274 102 N C -1.111 174.387 175.510 -0.020 0.000 1.242 102 N CA 0.046 53.039 53.050 -0.095 0.000 0.904 102 N CB 0.090 38.593 38.487 0.026 0.000 1.206 102 N HN 0.569 nan 8.380 nan 0.000 0.510 103 F N -1.941 117.939 119.950 -0.117 0.000 2.613 103 F HA 0.780 5.321 4.527 0.024 0.000 0.310 103 F C 0.076 175.723 175.800 -0.257 0.000 1.085 103 F CA -1.139 56.752 58.000 -0.181 0.000 0.945 103 F CB 0.496 39.361 39.000 -0.224 0.000 1.298 103 F HN -0.203 nan 8.300 nan 0.000 0.455 104 G N 1.375 110.092 108.800 -0.138 0.000 2.511 104 G HA2 0.635 4.609 3.960 0.024 0.000 0.316 104 G HA3 0.635 4.609 3.960 0.024 0.000 0.316 104 G C -1.353 173.253 174.900 -0.491 0.000 1.210 104 G CA -0.934 44.001 45.100 -0.274 0.000 0.969 104 G HN 0.598 nan 8.290 nan 0.000 0.492 105 I N 0.610 120.974 120.570 -0.344 0.000 2.382 105 I HA 0.282 4.466 4.170 0.024 0.000 0.285 105 I C -1.204 174.872 176.117 -0.068 0.000 1.007 105 I CA -1.046 60.100 61.300 -0.258 0.000 1.142 105 I CB 1.219 39.160 38.000 -0.098 0.000 1.289 105 I HN 0.390 nan 8.210 nan 0.000 0.453 106 W N 7.479 128.797 121.300 0.030 0.000 2.294 106 W HA 0.509 5.183 4.660 0.023 0.000 0.314 106 W C -0.186 176.348 176.519 0.026 0.000 1.044 106 W CA -1.190 56.172 57.345 0.027 0.000 1.284 106 W CB 0.877 30.354 29.460 0.028 0.000 1.231 106 W HN 0.261 nan 8.180 nan 0.000 0.419 107 I N 4.075 124.786 120.570 0.235 0.000 2.315 107 I HA 0.224 4.409 4.170 0.024 0.000 0.291 107 I C 0.100 176.299 176.117 0.137 0.000 1.006 107 I CA -0.543 60.849 61.300 0.153 0.000 1.265 107 I CB 1.071 39.144 38.000 0.120 0.000 1.387 107 I HN 0.026 nan 8.210 nan 0.000 0.475 108 K N 6.375 126.848 120.400 0.122 0.000 2.507 108 K HA 0.378 4.712 4.320 0.024 0.000 0.252 108 K C -0.403 176.249 176.600 0.086 0.000 0.943 108 K CA -0.753 55.592 56.287 0.097 0.000 0.808 108 K CB 0.899 33.456 32.500 0.095 0.000 1.142 108 K HN 0.398 nan 8.250 nan 0.000 0.426 109 K N 1.160 121.603 120.400 0.071 0.000 3.035 109 K HA -0.156 4.178 4.320 0.024 0.000 0.262 109 K C -0.660 175.983 176.600 0.072 0.000 1.024 109 K CA 1.016 57.340 56.287 0.062 0.000 0.748 109 K CB -1.605 30.925 32.500 0.050 0.000 1.247 109 K HN 0.634 nan 8.250 nan 0.000 0.482 110 S N -0.463 115.290 115.700 0.088 0.000 2.798 110 S HA 0.733 5.217 4.470 0.024 0.000 0.312 110 S C -0.350 174.307 174.600 0.094 0.000 1.122 110 S CA -0.306 57.959 58.200 0.108 0.000 0.949 110 S CB 2.032 65.319 63.200 0.144 0.000 1.235 110 S HN 0.409 nan 8.310 nan 0.000 0.552 111 S N -0.113 115.651 115.700 0.107 0.000 2.552 111 S HA 0.551 5.035 4.470 0.024 0.000 0.272 111 S C -1.955 172.714 174.600 0.115 0.000 1.150 111 S CA -0.887 57.370 58.200 0.095 0.000 0.849 111 S CB 1.156 64.397 63.200 0.069 0.000 1.113 111 S HN 0.671 nan 8.310 nan 0.000 0.458 112 D N -0.012 120.456 120.400 0.113 0.000 2.760 112 D HA -0.096 4.559 4.640 0.024 0.000 0.244 112 D C -0.868 175.521 176.300 0.149 0.000 1.123 112 D CA 0.762 54.838 54.000 0.127 0.000 0.719 112 D CB -1.215 39.654 40.800 0.115 0.000 1.045 112 D HN 0.567 nan 8.370 nan 0.000 0.426 113 V N 0.618 120.620 119.914 0.146 0.000 2.540 113 V HA 0.553 4.688 4.120 0.024 0.000 0.302 113 V C 0.520 176.701 176.094 0.145 0.000 1.035 113 V CA -0.780 61.597 62.300 0.129 0.000 0.873 113 V CB 2.541 34.427 31.823 0.105 0.000 0.992 113 V HN 0.035 nan 8.190 nan 0.000 0.428 114 V N 5.087 125.072 119.914 0.118 0.000 2.487 114 V HA 0.549 4.683 4.120 0.024 0.000 0.298 114 V C -0.504 175.587 176.094 -0.006 0.000 1.028 114 V CA -0.591 61.769 62.300 0.098 0.000 0.860 114 V CB 2.168 34.072 31.823 0.136 0.000 0.991 114 V HN 0.603 nan 8.190 nan 0.000 0.427 115 V N 5.403 125.277 119.914 -0.067 0.000 2.407 115 V HA 0.556 4.690 4.120 0.024 0.000 0.291 115 V C -0.359 175.642 176.094 -0.155 0.000 1.018 115 V CA -0.417 61.832 62.300 -0.086 0.000 0.842 115 V CB 1.525 33.311 31.823 -0.061 0.000 0.996 115 V HN 0.968 nan 8.190 nan 0.000 0.426 116 Q N 2.685 122.405 119.800 -0.133 0.000 2.456 116 Q HA 0.466 4.821 4.340 0.024 0.000 0.283 116 Q C 0.064 176.021 176.000 -0.072 0.000 1.084 116 Q CA -1.034 54.681 55.803 -0.146 0.000 0.801 116 Q CB 1.884 30.500 28.738 -0.203 0.000 1.434 116 Q HN 0.689 nan 8.270 nan 0.000 0.419 117 N N 0.567 119.242 118.700 -0.042 0.000 2.710 117 N HA -0.168 4.587 4.740 0.024 0.000 0.249 117 N C -1.274 174.241 175.510 0.010 0.000 1.059 117 N CA 0.810 53.854 53.050 -0.011 0.000 0.720 117 N CB -0.139 38.327 38.487 -0.035 0.000 0.983 117 N HN 0.427 nan 8.380 nan 0.000 0.544 118 M N 0.382 119.978 119.600 -0.007 0.000 2.238 118 M HA 0.255 4.749 4.480 0.024 0.000 0.350 118 M C 0.590 176.887 176.300 -0.005 0.000 1.138 118 M CA -0.316 54.973 55.300 -0.019 0.000 1.040 118 M CB 1.580 34.123 32.600 -0.095 0.000 1.639 118 M HN 0.141 nan 8.290 nan 0.000 0.451 119 R N 4.231 124.745 120.500 0.023 0.000 2.247 119 R HA 0.607 4.961 4.340 0.024 0.000 0.329 119 R C -1.389 174.939 176.300 0.047 0.000 1.014 119 R CA -0.175 55.977 56.100 0.088 0.000 0.907 119 R CB 0.274 30.647 30.300 0.122 0.000 1.146 119 R HN 0.706 nan 8.270 nan 0.000 0.499 120 I N 3.623 124.184 120.570 -0.015 0.000 2.362 120 I HA 0.534 4.718 4.170 0.024 0.000 0.289 120 I C 0.284 176.167 176.117 -0.390 0.000 0.994 120 I CA -0.693 60.486 61.300 -0.202 0.000 1.158 120 I CB 2.150 39.996 38.000 -0.257 0.000 1.315 120 I HN 0.724 nan 8.210 nan 0.000 0.451 121 G N 3.154 111.599 108.800 -0.592 0.000 2.704 121 G HA2 0.496 4.470 3.960 0.024 0.000 0.293 121 G HA3 0.496 4.470 3.960 0.024 0.000 0.293 121 G C -1.071 173.458 174.900 -0.619 0.000 1.421 121 G CA -0.586 43.786 45.100 -1.213 0.000 0.870 121 G HN 0.539 nan 8.290 nan 0.000 0.492 122 Y N -1.099 118.719 120.300 -0.803 0.000 3.168 122 Y HA -0.211 4.353 4.550 0.024 0.000 0.207 122 Y C 1.138 176.987 175.900 -0.084 0.000 1.280 122 Y CA 0.038 57.852 58.100 -0.477 0.000 1.235 122 Y CB -1.715 36.578 38.460 -0.278 0.000 1.370 122 Y HN 0.421 nan 8.280 nan 0.000 0.537 123 L N 2.956 124.192 121.223 0.022 0.000 2.456 123 L HA 0.160 4.514 4.340 0.024 0.000 0.272 123 L C -1.439 175.611 176.870 0.301 0.000 1.189 123 L CA -1.601 53.330 54.840 0.151 0.000 0.846 123 L CB 0.352 42.480 42.059 0.115 0.000 1.111 123 L HN 0.017 nan 8.230 nan 0.000 0.475 124 P HA 0.172 nan 4.420 nan 0.000 0.278 124 P C 0.268 177.668 177.300 0.166 0.000 1.266 124 P CA -0.112 63.088 63.100 0.168 0.000 0.807 124 P CB 1.198 32.964 31.700 0.110 0.000 1.094 125 G N -0.121 108.749 108.800 0.118 0.000 2.212 125 G HA2 -0.213 3.761 3.960 0.024 0.000 0.255 125 G HA3 -0.213 3.761 3.960 0.024 0.000 0.255 125 G C 1.012 175.996 174.900 0.140 0.000 1.062 125 G CA 0.114 45.289 45.100 0.124 0.000 0.815 125 G HN 0.772 nan 8.290 nan 0.000 0.497 126 G N -0.061 108.830 108.800 0.151 0.000 2.448 126 G HA2 0.202 4.176 3.960 0.024 0.000 0.219 126 G HA3 0.202 4.176 3.960 0.024 0.000 0.219 126 G C 1.765 176.722 174.900 0.095 0.000 1.127 126 G CA 1.941 47.117 45.100 0.126 0.000 0.766 126 G HN 1.643 nan 8.290 nan 0.000 0.552 127 A N -0.281 122.630 122.820 0.152 0.000 2.208 127 A HA 0.268 4.602 4.320 0.024 0.000 0.209 127 A C 1.611 179.238 177.584 0.071 0.000 1.161 127 A CA 0.657 52.767 52.037 0.123 0.000 0.782 127 A CB 0.058 19.226 19.000 0.280 0.000 0.816 127 A HN 0.324 nan 8.150 nan 0.000 0.477 128 K N 0.062 120.497 120.400 0.058 0.000 3.084 128 K HA 0.182 4.516 4.320 0.024 0.000 0.210 128 K C -0.827 175.741 176.600 -0.054 0.000 1.137 128 K CA -0.208 56.084 56.287 0.008 0.000 1.010 128 K CB 0.416 32.930 32.500 0.024 0.000 0.806 128 K HN 0.137 nan 8.250 nan 0.000 0.460 129 D N 1.137 121.501 120.400 -0.058 0.000 2.716 129 D HA -0.127 4.527 4.640 0.024 0.000 0.239 129 D C 0.199 176.411 176.300 -0.147 0.000 1.125 129 D CA 0.872 54.795 54.000 -0.129 0.000 0.681 129 D CB -0.878 39.786 40.800 -0.227 0.000 1.070 129 D HN 0.598 nan 8.370 nan 0.000 0.432 130 G N 1.309 110.131 108.800 0.035 0.000 3.316 130 G HA2 0.163 4.137 3.960 0.024 0.000 0.255 130 G HA3 0.163 4.137 3.960 0.024 0.000 0.255 130 G C 0.196 175.253 174.900 0.261 0.000 0.880 130 G CA -0.454 44.774 45.100 0.213 0.000 1.956 130 G HN 0.198 nan 8.290 nan 0.000 0.634 131 D N 0.953 121.495 120.400 0.238 0.000 2.382 131 D HA 0.094 4.748 4.640 0.024 0.000 0.240 131 D C 1.586 178.116 176.300 0.383 0.000 1.146 131 D CA -0.148 54.005 54.000 0.256 0.000 0.897 131 D CB 1.235 42.136 40.800 0.169 0.000 1.197 131 D HN 0.131 nan 8.370 nan 0.000 0.432 132 M N 0.493 120.197 119.600 0.174 0.000 2.160 132 M HA 0.048 4.543 4.480 0.024 0.000 0.264 132 M C 0.388 176.743 176.300 0.091 0.000 1.073 132 M CA 1.083 56.421 55.300 0.065 0.000 1.142 132 M CB 0.336 32.907 32.600 -0.049 0.000 1.358 132 M HN 0.216 nan 8.290 nan 0.000 0.422 133 I N 0.021 120.674 120.570 0.139 0.000 2.569 133 I HA 0.377 4.562 4.170 0.024 0.000 0.290 133 I C -0.728 175.513 176.117 0.207 0.000 1.088 133 I CA -0.385 61.006 61.300 0.152 0.000 1.047 133 I CB 2.085 40.131 38.000 0.077 0.000 1.237 133 I HN 0.158 nan 8.210 nan 0.000 0.421 134 R N 4.696 125.359 120.500 0.272 0.000 2.575 134 R HA 0.746 5.101 4.340 0.024 0.000 0.293 134 R C -1.831 174.567 176.300 0.163 0.000 0.983 134 R CA -0.467 55.750 56.100 0.195 0.000 0.887 134 R CB 2.202 32.596 30.300 0.155 0.000 1.184 134 R HN 0.414 nan 8.270 nan 0.000 0.445 135 V N 3.940 123.925 119.914 0.118 0.000 2.349 135 V HA 0.294 4.428 4.120 0.024 0.000 0.284 135 V C -0.937 175.207 176.094 0.083 0.000 1.014 135 V CA -0.692 61.670 62.300 0.104 0.000 0.826 135 V CB 1.321 33.203 31.823 0.098 0.000 1.009 135 V HN 0.702 nan 8.190 nan 0.000 0.431 136 D N 3.547 123.994 120.400 0.078 0.000 2.492 136 D HA 0.361 5.015 4.640 0.024 0.000 0.248 136 D C 0.023 176.357 176.300 0.057 0.000 1.101 136 D CA -0.173 53.862 54.000 0.058 0.000 0.840 136 D CB 1.472 42.299 40.800 0.045 0.000 1.209 136 D HN 0.546 nan 8.370 nan 0.000 0.524 137 D N 1.952 122.381 120.400 0.048 0.000 2.751 137 D HA -0.165 4.489 4.640 0.024 0.000 0.233 137 D C -0.894 175.437 176.300 0.052 0.000 1.149 137 D CA 0.878 54.905 54.000 0.044 0.000 0.682 137 D CB -1.083 39.740 40.800 0.038 0.000 1.068 137 D HN 0.151 nan 8.370 nan 0.000 0.429 138 S N 0.696 116.432 115.700 0.060 0.000 2.745 138 S HA 0.409 4.893 4.470 0.024 0.000 0.283 138 S C -2.304 172.336 174.600 0.067 0.000 1.170 138 S CA -0.956 57.285 58.200 0.068 0.000 1.119 138 S CB 2.985 66.235 63.200 0.083 0.000 1.035 138 S HN 0.013 nan 8.310 nan 0.000 0.483 139 P HA 0.325 nan 4.420 nan 0.000 0.278 139 P C -0.558 176.785 177.300 0.071 0.000 1.258 139 P CA -0.420 62.716 63.100 0.059 0.000 0.811 139 P CB 0.319 32.048 31.700 0.049 0.000 1.063 140 N N -1.370 117.373 118.700 0.072 0.000 2.708 140 N HA -0.096 4.658 4.740 0.024 0.000 0.255 140 N C -0.956 174.620 175.510 0.109 0.000 1.046 140 N CA 0.600 53.697 53.050 0.079 0.000 0.715 140 N CB -1.622 36.908 38.487 0.071 0.000 0.895 140 N HN 0.173 nan 8.380 nan 0.000 0.545 141 V N 0.488 120.474 119.914 0.121 0.000 2.513 141 V HA 0.540 4.674 4.120 0.024 0.000 0.299 141 V C -0.073 176.165 176.094 0.240 0.000 1.035 141 V CA -0.764 61.632 62.300 0.160 0.000 0.889 141 V CB 2.190 34.088 31.823 0.126 0.000 0.988 141 V HN 0.378 nan 8.190 nan 0.000 0.440 142 W N 5.167 126.484 121.300 0.029 0.000 2.424 142 W HA 0.679 5.353 4.660 0.023 0.000 0.318 142 W C -1.165 175.364 176.519 0.017 0.000 1.016 142 W CA -1.296 56.061 57.345 0.020 0.000 1.268 142 W CB 1.596 31.077 29.460 0.036 0.000 1.297 142 W HN 0.310 nan 8.180 nan 0.000 0.428 143 V N 6.691 126.670 119.914 0.107 0.000 2.294 143 V HA 0.216 4.350 4.120 0.024 0.000 0.272 143 V C -0.604 175.369 176.094 -0.202 0.000 1.027 143 V CA -0.292 61.968 62.300 -0.067 0.000 0.823 143 V CB 0.837 32.665 31.823 0.008 0.000 1.030 143 V HN 0.470 nan 8.190 nan 0.000 0.457 144 D N 1.908 122.055 120.400 -0.420 0.000 2.738 144 D HA 0.518 5.172 4.640 0.024 0.000 0.237 144 D C -0.009 176.172 176.300 -0.197 0.000 1.123 144 D CA -0.518 53.222 54.000 -0.432 0.000 0.856 144 D CB 1.033 41.207 40.800 -1.045 0.000 1.552 144 D HN 0.663 nan 8.370 nan 0.000 0.480 145 H N 0.981 119.987 119.070 -0.106 0.000 2.692 145 H HA -0.169 4.401 4.556 0.024 0.000 0.316 145 H C -0.716 174.584 175.328 -0.047 0.000 1.176 145 H CA 0.823 56.842 56.048 -0.050 0.000 1.142 145 H CB -1.161 28.533 29.762 -0.113 0.000 1.475 145 H HN 0.296 nan 8.280 nan 0.000 0.423 146 N N 0.851 119.569 118.700 0.030 0.000 2.402 146 N HA 0.292 5.046 4.740 0.024 0.000 0.294 146 N C -0.274 175.271 175.510 0.059 0.000 1.203 146 N CA -0.762 52.302 53.050 0.025 0.000 0.838 146 N CB 1.980 40.453 38.487 -0.025 0.000 1.306 146 N HN 0.422 nan 8.380 nan 0.000 0.510 147 E N 1.527 121.769 120.200 0.070 0.000 2.155 147 E HA 0.367 4.732 4.350 0.024 0.000 0.264 147 E C -1.322 175.326 176.600 0.081 0.000 0.886 147 E CA -0.442 56.013 56.400 0.091 0.000 0.752 147 E CB 0.627 30.399 29.700 0.121 0.000 1.133 147 E HN 0.385 nan 8.360 nan 0.000 0.414 148 L N 6.489 127.701 121.223 -0.018 0.000 2.319 148 L HA 0.581 4.935 4.340 0.024 0.000 0.281 148 L C -0.785 175.953 176.870 -0.221 0.000 1.005 148 L CA -0.947 53.837 54.840 -0.093 0.000 0.828 148 L CB 0.339 42.335 42.059 -0.105 0.000 1.227 148 L HN 0.482 nan 8.230 nan 0.000 0.415 149 F N 1.731 121.326 119.950 -0.592 0.000 2.662 149 F HA 0.998 5.538 4.527 0.023 0.000 0.312 149 F C -0.404 174.864 175.800 -0.888 0.000 1.113 149 F CA -0.735 56.749 58.000 -0.861 0.000 0.951 149 F CB 1.435 39.638 39.000 -1.328 0.000 1.344 149 F HN 0.491 nan 8.300 nan 0.000 0.462 150 A N 0.657 122.861 122.820 -1.028 0.000 5.519 150 A HA 0.956 5.290 4.320 0.024 0.000 0.158 150 A C -1.732 175.214 177.584 -1.064 0.000 0.860 150 A CA -0.329 50.687 52.037 -1.701 0.000 1.134 150 A CB 0.179 18.223 19.000 -1.594 0.000 2.248 150 A HN 2.007 nan 8.150 nan 0.000 1.056 151 A N 0.280 122.711 122.820 -0.648 0.000 2.356 151 A HA 0.618 4.952 4.320 0.024 0.000 0.310 151 A C -0.821 176.806 177.584 0.072 0.000 1.075 151 A CA -0.499 51.510 52.037 -0.046 0.000 0.746 151 A CB 0.679 19.851 19.000 0.287 0.000 1.221 151 A HN 0.705 nan 8.150 nan 0.000 0.443 152 N N 1.936 120.686 118.700 0.083 0.000 2.895 152 N HA 0.222 4.976 4.740 0.024 0.000 0.277 152 N C -0.691 174.938 175.510 0.198 0.000 1.185 152 N CA 0.478 53.589 53.050 0.102 0.000 1.106 152 N CB -0.758 37.769 38.487 0.067 0.000 1.422 152 N HN 0.808 nan 8.380 nan 0.000 0.521 153 H N -0.510 118.628 119.070 0.113 0.000 3.085 153 H HA 0.388 4.958 4.556 0.023 0.000 0.356 153 H C -1.709 173.676 175.328 0.095 0.000 1.178 153 H CA -0.751 55.359 56.048 0.104 0.000 1.214 153 H CB 1.073 30.912 29.762 0.129 0.000 1.881 153 H HN 0.157 nan 8.280 nan 0.000 0.538 154 E N 3.436 123.245 120.200 -0.652 0.000 2.129 154 E HA 0.382 4.747 4.350 0.024 0.000 0.268 154 E C -0.882 175.352 176.600 -0.610 0.000 0.900 154 E CA -0.513 55.611 56.400 -0.460 0.000 0.755 154 E CB 0.635 30.166 29.700 -0.281 0.000 1.117 154 E HN 0.659 nan 8.360 nan 0.000 0.410 155 c N 3.622 122.050 118.600 -0.286 0.000 2.595 155 c HA 0.287 4.871 4.570 0.024 0.000 0.384 155 c C 0.069 174.076 174.090 -0.138 0.000 1.289 155 c CA -0.701 55.581 56.329 -0.080 0.000 2.372 155 c CB 0.131 42.682 42.510 0.068 0.000 2.593 155 c HN 0.690 nan 8.230 nan 0.000 0.639 156 D N 0.494 120.863 120.400 -0.051 0.000 2.304 156 D HA 0.399 5.053 4.640 0.024 0.000 0.247 156 D C 0.970 177.212 176.300 -0.097 0.000 1.089 156 D CA 1.175 55.130 54.000 -0.075 0.000 0.910 156 D CB 0.889 41.678 40.800 -0.019 0.000 1.199 156 D HN 1.025 nan 8.370 nan 0.000 0.426 157 G N 1.489 110.203 108.800 -0.144 0.000 2.143 157 G HA2 -0.260 3.714 3.960 0.024 0.000 0.248 157 G HA3 -0.260 3.714 3.960 0.024 0.000 0.248 157 G C 0.519 175.184 174.900 -0.391 0.000 0.991 157 G CA 0.696 45.699 45.100 -0.162 0.000 0.689 157 G HN 0.735 nan 8.290 nan 0.000 0.522 158 T N -1.166 113.020 114.554 -0.613 0.000 2.913 158 T HA 0.603 4.967 4.350 0.024 0.000 0.287 158 T C -2.246 172.061 174.700 -0.654 0.000 1.008 158 T CA -1.663 59.761 62.100 -1.126 0.000 1.067 158 T CB 2.083 70.301 68.868 -1.083 0.000 0.996 158 T HN 0.021 nan 8.240 nan 0.000 0.513 159 P HA 0.121 nan 4.420 nan 0.000 0.262 159 P C 0.223 177.383 177.300 -0.233 0.000 1.182 159 P CA 0.563 63.487 63.100 -0.293 0.000 0.761 159 P CB 0.084 31.671 31.700 -0.188 0.000 0.795 160 D N 1.476 121.774 120.400 -0.170 0.000 3.059 160 D HA -0.233 4.421 4.640 0.024 0.000 0.213 160 D C -0.137 176.067 176.300 -0.159 0.000 1.144 160 D CA 0.712 54.628 54.000 -0.139 0.000 0.975 160 D CB -1.653 39.077 40.800 -0.117 0.000 1.125 160 D HN 0.565 nan 8.370 nan 0.000 0.412 161 N N 0.102 118.678 118.700 -0.207 0.000 2.716 161 N HA -0.239 4.515 4.740 0.024 0.000 0.250 161 N C -0.011 175.383 175.510 -0.193 0.000 1.033 161 N CA 1.630 54.552 53.050 -0.214 0.000 0.727 161 N CB -0.613 37.776 38.487 -0.164 0.000 0.950 161 N HN 0.566 nan 8.380 nan 0.000 0.541 162 D N -1.988 118.291 120.400 -0.201 0.000 2.619 162 D HA 0.050 4.704 4.640 0.024 0.000 0.300 162 D C 0.630 176.846 176.300 -0.139 0.000 1.502 162 D CA 0.673 54.583 54.000 -0.150 0.000 0.865 162 D CB 0.268 40.996 40.800 -0.119 0.000 1.343 162 D HN 0.255 nan 8.370 nan 0.000 0.447 163 T N -3.179 111.251 114.554 -0.206 0.000 3.174 163 T HA 0.162 4.527 4.350 0.024 0.000 0.269 163 T C 1.486 176.087 174.700 -0.165 0.000 1.017 163 T CA -0.014 61.991 62.100 -0.159 0.000 0.899 163 T CB 0.299 69.076 68.868 -0.151 0.000 1.077 163 T HN -0.192 nan 8.240 nan 0.000 0.552 164 T N 1.886 116.305 114.554 -0.225 0.000 2.720 164 T HA 0.106 4.470 4.350 0.024 0.000 0.268 164 T C -0.229 174.177 174.700 -0.489 0.000 1.037 164 T CA 1.235 63.160 62.100 -0.292 0.000 1.144 164 T CB -0.286 68.442 68.868 -0.234 0.000 0.864 164 T HN 0.476 nan 8.240 nan 0.000 0.444 165 F N -0.372 119.603 119.950 0.042 0.000 2.619 165 F HA 0.472 5.013 4.527 0.023 0.000 0.308 165 F C 0.108 175.909 175.800 0.002 0.000 1.097 165 F CA -1.476 56.541 58.000 0.028 0.000 0.953 165 F CB 1.639 40.627 39.000 -0.019 0.000 1.287 165 F HN -0.276 nan 8.300 nan 0.000 0.446 166 E N 0.357 120.688 120.200 0.219 0.000 4.034 166 E HA 0.452 4.816 4.350 0.024 0.000 0.297 166 E C -0.347 176.306 176.600 0.089 0.000 1.372 166 E CA -0.110 56.358 56.400 0.114 0.000 1.555 166 E CB 0.790 30.543 29.700 0.088 0.000 1.488 166 E HN 0.562 nan 8.360 nan 0.000 0.782 167 S N -0.478 115.259 115.700 0.062 0.000 2.652 167 S HA 0.392 4.876 4.470 0.024 0.000 0.270 167 S C 0.764 175.387 174.600 0.038 0.000 1.243 167 S CA -0.087 58.141 58.200 0.047 0.000 0.999 167 S CB 1.512 64.743 63.200 0.052 0.000 0.973 167 S HN 0.574 nan 8.310 nan 0.000 0.544 168 A N 1.022 123.858 122.820 0.026 0.000 1.861 168 A HA 0.316 4.650 4.320 0.024 0.000 0.212 168 A C 0.435 178.053 177.584 0.058 0.000 1.199 168 A CA 0.667 52.711 52.037 0.010 0.000 0.613 168 A CB -0.028 18.973 19.000 0.003 0.000 0.846 168 A HN 0.604 nan 8.150 nan 0.000 0.446 169 V N 1.770 121.742 119.914 0.097 0.000 2.516 169 V HA 0.263 4.397 4.120 0.024 0.000 0.271 169 V C -1.949 174.230 176.094 0.141 0.000 0.992 169 V CA -0.936 61.440 62.300 0.127 0.000 0.857 169 V CB 1.139 33.057 31.823 0.159 0.000 1.047 169 V HN 0.287 nan 8.190 nan 0.000 0.455 170 D N 4.045 124.514 120.400 0.116 0.000 2.249 170 D HA 0.604 5.259 4.640 0.024 0.000 0.246 170 D C -0.281 176.082 176.300 0.105 0.000 1.114 170 D CA 0.169 54.230 54.000 0.102 0.000 0.854 170 D CB 2.003 42.841 40.800 0.064 0.000 1.132 170 D HN 0.385 nan 8.370 nan 0.000 0.461 171 I N 2.862 123.500 120.570 0.114 0.000 2.433 171 I HA 0.380 4.564 4.170 0.024 0.000 0.292 171 I C 0.106 176.273 176.117 0.084 0.000 1.001 171 I CA -0.696 60.666 61.300 0.104 0.000 1.119 171 I CB 1.339 39.414 38.000 0.125 0.000 1.289 171 I HN 0.252 nan 8.210 nan 0.000 0.438 172 K N 3.805 124.244 120.400 0.065 0.000 2.548 172 K HA 0.865 5.199 4.320 0.024 0.000 0.282 172 K C -0.043 176.582 176.600 0.043 0.000 1.006 172 K CA -0.665 55.653 56.287 0.051 0.000 0.892 172 K CB 1.675 34.197 32.500 0.036 0.000 1.499 172 K HN 0.732 nan 8.250 nan 0.000 0.433 173 G N 0.480 109.301 108.800 0.035 0.000 2.569 173 G HA2 -0.195 3.780 3.960 0.024 0.000 0.259 173 G HA3 -0.195 3.780 3.960 0.024 0.000 0.259 173 G C 0.397 175.316 174.900 0.031 0.000 1.263 173 G CA 0.054 45.172 45.100 0.029 0.000 0.928 173 G HN 1.332 nan 8.290 nan 0.000 0.572 174 A N -0.294 122.543 122.820 0.028 0.000 2.426 174 A HA 0.539 4.873 4.320 0.024 0.000 0.247 174 A C 1.265 178.869 177.584 0.032 0.000 1.389 174 A CA 1.337 53.389 52.037 0.026 0.000 1.129 174 A CB -0.594 18.420 19.000 0.023 0.000 0.928 174 A HN 1.510 nan 8.150 nan 0.000 0.557 175 S N 1.757 117.480 115.700 0.038 0.000 4.120 175 S HA 0.041 4.526 4.470 0.024 0.000 0.196 175 S C 1.000 175.620 174.600 0.034 0.000 1.447 175 S CA -0.556 57.671 58.200 0.045 0.000 0.939 175 S CB -0.356 62.878 63.200 0.056 0.000 1.496 175 S HN 0.643 nan 8.310 nan 0.000 0.460 176 N N 2.223 120.938 118.700 0.025 0.000 2.137 176 N HA -0.096 4.658 4.740 0.024 0.000 0.190 176 N C 0.828 176.334 175.510 -0.007 0.000 1.017 176 N CA 1.140 54.193 53.050 0.005 0.000 0.859 176 N CB -0.134 38.357 38.487 0.006 0.000 1.002 176 N HN 0.640 nan 8.380 nan 0.000 0.428 177 T N -1.651 112.920 114.554 0.028 0.000 2.890 177 T HA 0.671 5.035 4.350 0.024 0.000 0.295 177 T C -0.562 174.180 174.700 0.069 0.000 0.993 177 T CA -0.816 61.317 62.100 0.056 0.000 0.979 177 T CB 1.927 70.852 68.868 0.094 0.000 0.967 177 T HN -0.210 nan 8.240 nan 0.000 0.441 178 V N 2.399 122.356 119.914 0.072 0.000 2.888 178 V HA 0.718 4.852 4.120 0.024 0.000 0.309 178 V C -0.314 175.795 176.094 0.025 0.000 1.114 178 V CA -0.821 61.511 62.300 0.052 0.000 0.940 178 V CB 2.568 34.407 31.823 0.026 0.000 1.021 178 V HN 1.064 nan 8.190 nan 0.000 0.426 179 T N 2.956 117.538 114.554 0.047 0.000 2.809 179 T HA 0.564 4.928 4.350 0.024 0.000 0.284 179 T C -0.669 174.107 174.700 0.127 0.000 0.992 179 T CA -0.384 61.741 62.100 0.042 0.000 0.957 179 T CB 1.540 70.395 68.868 -0.022 0.000 0.942 179 T HN 0.381 nan 8.240 nan 0.000 0.439 180 V N 4.316 124.189 119.914 -0.068 0.000 2.313 180 V HA 0.663 4.798 4.120 0.024 0.000 0.278 180 V C -0.001 176.024 176.094 -0.115 0.000 1.017 180 V CA -0.631 61.639 62.300 -0.050 0.000 0.823 180 V CB 0.882 32.655 31.823 -0.083 0.000 1.010 180 V HN 1.043 nan 8.190 nan 0.000 0.443 181 S N 2.915 118.537 115.700 -0.131 0.000 2.569 181 S HA 0.709 5.194 4.470 0.024 0.000 0.280 181 S C -0.502 173.947 174.600 -0.251 0.000 1.111 181 S CA -0.713 57.256 58.200 -0.385 0.000 0.887 181 S CB 1.162 63.985 63.200 -0.627 0.000 1.095 181 S HN 0.675 nan 8.310 nan 0.000 0.476 182 Y N -0.295 119.770 120.300 -0.393 0.000 3.491 182 Y HA -0.219 4.345 4.550 0.024 0.000 0.215 182 Y C 0.150 175.843 175.900 -0.345 0.000 1.219 182 Y CA 0.650 58.477 58.100 -0.455 0.000 1.485 182 Y CB -2.042 35.788 38.460 -1.049 0.000 1.450 182 Y HN 0.706 nan 8.280 nan 0.000 0.603 183 N N 0.110 118.720 118.700 -0.151 0.000 2.487 183 N HA 0.235 4.990 4.740 0.024 0.000 0.292 183 N C -0.887 174.624 175.510 0.003 0.000 1.108 183 N CA -0.586 52.422 53.050 -0.068 0.000 0.956 183 N CB 1.103 39.532 38.487 -0.096 0.000 1.176 183 N HN 0.129 nan 8.380 nan 0.000 0.484 184 Y N 2.489 122.745 120.300 -0.073 0.000 2.491 184 Y HA 0.455 5.018 4.550 0.023 0.000 0.334 184 Y C -0.769 175.110 175.900 -0.035 0.000 0.969 184 Y CA -1.185 56.877 58.100 -0.064 0.000 1.241 184 Y CB -0.089 38.377 38.460 0.010 0.000 1.105 184 Y HN 0.367 nan 8.280 nan 0.000 0.503 185 I N 7.907 128.412 120.570 -0.108 0.000 2.330 185 I HA 0.303 4.487 4.170 0.024 0.000 0.289 185 I C -0.966 175.052 176.117 -0.166 0.000 1.001 185 I CA -0.568 60.630 61.300 -0.169 0.000 1.193 185 I CB 0.777 38.737 38.000 -0.067 0.000 1.345 185 I HN 0.665 nan 8.210 nan 0.000 0.461 186 H N 2.591 121.439 119.070 -0.371 0.000 2.894 186 H HA 0.648 5.217 4.556 0.023 0.000 0.367 186 H C 0.200 175.418 175.328 -0.183 0.000 1.144 186 H CA -0.909 54.953 56.048 -0.309 0.000 1.180 186 H CB 1.701 31.150 29.762 -0.522 0.000 1.758 186 H HN 0.739 nan 8.280 nan 0.000 0.541 187 G N 1.054 109.822 108.800 -0.053 0.000 2.298 187 G HA2 -0.155 3.819 3.960 0.024 0.000 0.287 187 G HA3 -0.155 3.819 3.960 0.024 0.000 0.287 187 G C -0.696 174.095 174.900 -0.182 0.000 1.075 187 G CA 0.216 45.263 45.100 -0.089 0.000 0.960 187 G HN 0.679 nan 8.290 nan 0.000 0.502 188 V N 0.309 120.157 119.914 -0.110 0.000 2.531 188 V HA 0.431 4.565 4.120 0.024 0.000 0.301 188 V C 1.294 177.376 176.094 -0.021 0.000 1.034 188 V CA -0.144 62.093 62.300 -0.105 0.000 0.865 188 V CB 1.731 33.492 31.823 -0.103 0.000 0.995 188 V HN 0.384 nan 8.190 nan 0.000 0.424 189 K N 3.025 123.428 120.400 0.007 0.000 2.007 189 K HA 0.093 4.427 4.320 0.024 0.000 0.206 189 K C 0.312 176.922 176.600 0.016 0.000 1.047 189 K CA 1.060 57.360 56.287 0.023 0.000 0.937 189 K CB 0.218 32.741 32.500 0.038 0.000 0.718 189 K HN 0.528 nan 8.250 nan 0.000 0.438 190 K N 1.064 121.476 120.400 0.020 0.000 2.414 190 K HA 0.164 4.498 4.320 0.024 0.000 0.251 190 K C 0.471 177.088 176.600 0.027 0.000 1.037 190 K CA -0.422 55.878 56.287 0.021 0.000 0.980 190 K CB 2.156 34.669 32.500 0.021 0.000 1.280 190 K HN -0.138 nan 8.250 nan 0.000 0.451 191 V N 1.214 121.146 119.914 0.030 0.000 2.270 191 V HA -0.010 4.125 4.120 0.024 0.000 0.245 191 V C 0.948 177.088 176.094 0.076 0.000 1.043 191 V CA 1.400 63.733 62.300 0.055 0.000 1.014 191 V CB -0.102 31.767 31.823 0.076 0.000 0.645 191 V HN 0.928 nan 8.190 nan 0.000 0.447 192 G N -1.031 107.810 108.800 0.068 0.000 2.658 192 G HA2 0.483 4.457 3.960 0.024 0.000 0.301 192 G HA3 0.483 4.457 3.960 0.024 0.000 0.301 192 G C -1.470 173.487 174.900 0.094 0.000 1.481 192 G CA -0.769 44.390 45.100 0.099 0.000 0.931 192 G HN 0.108 nan 8.290 nan 0.000 0.573 193 L N 0.925 122.208 121.223 0.099 0.000 2.399 193 L HA 0.568 4.922 4.340 0.024 0.000 0.266 193 L C -0.294 176.657 176.870 0.134 0.000 1.114 193 L CA -0.644 54.254 54.840 0.097 0.000 0.804 193 L CB 1.688 43.791 42.059 0.073 0.000 1.146 193 L HN 0.557 nan 8.230 nan 0.000 0.451 194 D N 1.785 122.264 120.400 0.132 0.000 2.513 194 D HA 0.483 5.137 4.640 0.024 0.000 0.295 194 D C -0.393 175.973 176.300 0.110 0.000 1.202 194 D CA -0.005 54.087 54.000 0.154 0.000 0.849 194 D CB 0.660 41.585 40.800 0.208 0.000 1.116 194 D HN 0.708 nan 8.370 nan 0.000 0.502 195 G N 0.653 109.505 108.800 0.087 0.000 3.187 195 G HA2 0.023 3.998 3.960 0.024 0.000 0.682 195 G HA3 0.023 3.998 3.960 0.024 0.000 0.682 195 G C 0.651 175.584 174.900 0.054 0.000 1.266 195 G CA -0.107 45.032 45.100 0.065 0.000 0.902 195 G HN 0.443 nan 8.290 nan 0.000 0.589 196 S N -0.603 115.120 115.700 0.039 0.000 2.501 196 S HA 0.561 5.045 4.470 0.024 0.000 0.220 196 S C 1.225 175.839 174.600 0.023 0.000 0.997 196 S CA 1.380 59.597 58.200 0.027 0.000 0.919 196 S CB 0.093 63.303 63.200 0.015 0.000 0.778 196 S HN 2.371 nan 8.310 nan 0.000 0.523 197 S N -0.526 115.190 115.700 0.026 0.000 2.672 197 S HA 0.511 4.996 4.470 0.024 0.000 0.271 197 S C 0.377 174.993 174.600 0.026 0.000 1.171 197 S CA -0.213 58.001 58.200 0.022 0.000 0.817 197 S CB 0.719 63.926 63.200 0.012 0.000 1.150 197 S HN -0.035 nan 8.310 nan 0.000 0.478 198 S N 1.050 116.763 115.700 0.022 0.000 2.442 198 S HA -0.044 4.441 4.470 0.024 0.000 0.236 198 S C 1.672 176.280 174.600 0.013 0.000 1.007 198 S CA 1.455 59.666 58.200 0.019 0.000 0.965 198 S CB -0.589 62.618 63.200 0.012 0.000 0.773 198 S HN 0.811 nan 8.310 nan 0.000 0.504 199 S N 0.626 116.332 115.700 0.011 0.000 2.486 199 S HA 0.076 4.560 4.470 0.024 0.000 0.220 199 S C 0.676 175.283 174.600 0.012 0.000 1.011 199 S CA -0.019 58.186 58.200 0.008 0.000 0.921 199 S CB -0.193 63.010 63.200 0.004 0.000 0.785 199 S HN 0.322 nan 8.310 nan 0.000 0.517 200 D N 3.734 124.145 120.400 0.018 0.000 2.688 200 D HA 0.169 4.823 4.640 0.024 0.000 0.228 200 D C 0.123 176.440 176.300 0.029 0.000 1.116 200 D CA -0.007 54.006 54.000 0.022 0.000 1.023 200 D CB -0.367 40.447 40.800 0.024 0.000 1.100 200 D HN 0.447 nan 8.370 nan 0.000 0.487 201 T N -1.678 112.890 114.554 0.023 0.000 2.934 201 T HA 0.797 5.161 4.350 0.024 0.000 0.283 201 T C 0.731 175.444 174.700 0.022 0.000 1.005 201 T CA -0.053 62.063 62.100 0.027 0.000 1.041 201 T CB 2.029 70.909 68.868 0.020 0.000 1.042 201 T HN 0.342 nan 8.240 nan 0.000 0.505 202 G N 0.917 109.732 108.800 0.026 0.000 2.306 202 G HA2 0.312 4.286 3.960 0.024 0.000 0.262 202 G HA3 0.312 4.286 3.960 0.024 0.000 0.262 202 G C -0.907 174.001 174.900 0.013 0.000 1.263 202 G CA -0.453 44.654 45.100 0.011 0.000 1.088 202 G HN 1.074 nan 8.290 nan 0.000 0.489 203 R N -1.515 118.978 120.500 -0.012 0.000 3.337 203 R HA -0.134 4.220 4.340 0.024 0.000 0.490 203 R C -0.739 175.509 176.300 -0.088 0.000 0.830 203 R CA 0.835 56.917 56.100 -0.029 0.000 1.485 203 R CB -1.029 29.279 30.300 0.014 0.000 2.108 203 R HN 0.841 nan 8.270 nan 0.000 0.519 204 N N 1.021 119.608 118.700 -0.189 0.000 2.524 204 N HA 0.507 5.261 4.740 0.024 0.000 0.261 204 N C -0.973 174.357 175.510 -0.299 0.000 0.998 204 N CA -0.540 52.213 53.050 -0.495 0.000 0.915 204 N CB 1.299 39.177 38.487 -1.014 0.000 1.187 204 N HN 0.218 nan 8.380 nan 0.000 0.507 205 I N 1.192 121.766 120.570 0.007 0.000 2.569 205 I HA 0.378 4.562 4.170 0.024 0.000 0.296 205 I C -0.341 175.985 176.117 0.348 0.000 1.028 205 I CA -0.613 60.781 61.300 0.156 0.000 1.082 205 I CB 2.324 40.352 38.000 0.046 0.000 1.264 205 I HN 0.285 nan 8.210 nan 0.000 0.429 206 T N 4.410 119.072 114.554 0.180 0.000 2.792 206 T HA 0.512 4.876 4.350 0.024 0.000 0.280 206 T C -1.109 173.520 174.700 -0.118 0.000 0.990 206 T CA -0.451 61.744 62.100 0.158 0.000 0.960 206 T CB 0.640 69.552 68.868 0.072 0.000 0.939 206 T HN 0.185 nan 8.240 nan 0.000 0.439 207 Y N 3.362 123.727 120.300 0.109 0.000 2.345 207 Y HA 0.471 5.036 4.550 0.026 0.000 0.331 207 Y C 0.464 176.280 175.900 -0.140 0.000 0.959 207 Y CA -1.008 57.111 58.100 0.032 0.000 1.204 207 Y CB 0.730 39.271 38.460 0.135 0.000 1.135 207 Y HN 0.817 nan 8.280 nan 0.000 0.477 208 H N -1.601 117.297 119.070 -0.287 0.000 2.806 208 H HA 0.524 5.094 4.556 0.023 0.000 0.367 208 H C -0.628 174.373 175.328 -0.546 0.000 1.136 208 H CA -1.614 54.023 56.048 -0.685 0.000 1.178 208 H CB 0.939 29.896 29.762 -1.341 0.000 1.718 208 H HN 0.675 nan 8.280 nan 0.000 0.540 209 H N -0.493 118.248 119.070 -0.548 0.000 2.899 209 H HA -0.194 4.376 4.556 0.024 0.000 0.282 209 H C -0.583 174.382 175.328 -0.605 0.000 1.198 209 H CA 0.906 56.533 56.048 -0.701 0.000 1.140 209 H CB -1.498 27.417 29.762 -1.411 0.000 1.317 209 H HN 0.734 nan 8.280 nan 0.000 0.375 210 N N 0.578 119.032 118.700 -0.411 0.000 2.524 210 N HA 0.181 4.936 4.740 0.024 0.000 0.283 210 N C -0.522 174.737 175.510 -0.417 0.000 1.142 210 N CA -0.300 52.472 53.050 -0.462 0.000 0.984 210 N CB 1.116 39.205 38.487 -0.664 0.000 1.155 210 N HN 0.165 nan 8.380 nan 0.000 0.467 211 Y N 2.688 122.701 120.300 -0.478 0.000 2.388 211 Y HA 0.329 4.892 4.550 0.023 0.000 0.328 211 Y C -1.431 174.356 175.900 -0.190 0.000 0.963 211 Y CA -1.449 56.491 58.100 -0.266 0.000 1.240 211 Y CB -0.285 38.082 38.460 -0.155 0.000 1.118 211 Y HN 0.367 nan 8.280 nan 0.000 0.484 212 Y N 4.620 124.974 120.300 0.091 0.000 2.330 212 Y HA 0.408 4.973 4.550 0.025 0.000 0.336 212 Y C 0.141 176.036 175.900 -0.008 0.000 1.036 212 Y CA -0.535 57.566 58.100 0.002 0.000 1.125 212 Y CB 1.440 39.929 38.460 0.048 0.000 1.194 212 Y HN 0.642 nan 8.280 nan 0.000 0.469 213 N N 2.198 120.943 118.700 0.075 0.000 2.425 213 N HA 0.236 4.991 4.740 0.024 0.000 0.289 213 N C -1.804 173.754 175.510 0.081 0.000 1.074 213 N CA -0.480 52.606 53.050 0.059 0.000 0.905 213 N CB 1.131 39.566 38.487 -0.087 0.000 1.586 213 N HN 0.596 nan 8.380 nan 0.000 0.490 214 D N 1.800 122.257 120.400 0.095 0.000 2.956 214 D HA -0.149 4.505 4.640 0.024 0.000 0.240 214 D C -1.304 175.033 176.300 0.062 0.000 1.141 214 D CA 1.328 55.373 54.000 0.076 0.000 0.820 214 D CB -0.869 39.975 40.800 0.073 0.000 0.988 214 D HN 0.437 nan 8.370 nan 0.000 0.417 215 V N -0.328 119.626 119.914 0.065 0.000 2.876 215 V HA 0.656 4.790 4.120 0.024 0.000 0.312 215 V C 0.947 177.058 176.094 0.029 0.000 1.085 215 V CA -0.434 61.895 62.300 0.048 0.000 0.945 215 V CB 1.962 33.831 31.823 0.076 0.000 1.017 215 V HN 0.153 nan 8.190 nan 0.000 0.428 216 N N 2.047 120.757 118.700 0.017 0.000 2.258 216 N HA 0.524 5.278 4.740 0.024 0.000 0.183 216 N C 0.341 175.847 175.510 -0.006 0.000 1.029 216 N CA 1.207 54.261 53.050 0.006 0.000 0.857 216 N CB 0.440 38.932 38.487 0.008 0.000 1.008 216 N HN 1.263 nan 8.380 nan 0.000 0.433 217 A N -1.194 121.623 122.820 -0.004 0.000 2.515 217 A HA 0.688 5.023 4.320 0.024 0.000 0.299 217 A C -1.170 176.405 177.584 -0.016 0.000 1.179 217 A CA -0.677 51.355 52.037 -0.009 0.000 0.656 217 A CB 0.726 19.744 19.000 0.030 0.000 1.306 217 A HN 0.261 nan 8.150 nan 0.000 0.459 218 R N -0.844 119.647 120.500 -0.015 0.000 2.855 218 R HA -0.116 4.238 4.340 0.024 0.000 0.288 218 R C -1.000 175.253 176.300 -0.078 0.000 0.942 218 R CA 0.773 56.863 56.100 -0.017 0.000 0.705 218 R CB -2.089 28.223 30.300 0.021 0.000 1.791 218 R HN 0.527 nan 8.270 nan 0.000 0.478 219 L N 0.833 121.963 121.223 -0.155 0.000 3.141 219 L HA 0.331 4.686 4.340 0.024 0.000 0.263 219 L C -1.694 174.956 176.870 -0.368 0.000 1.312 219 L CA -1.336 53.332 54.840 -0.287 0.000 1.012 219 L CB 0.249 42.077 42.059 -0.386 0.000 1.408 219 L HN 0.221 nan 8.230 nan 0.000 0.559 220 P HA 0.197 nan 4.420 nan 0.000 0.307 220 P C -0.844 176.439 177.300 -0.027 0.000 1.307 220 P CA -0.740 62.281 63.100 -0.133 0.000 0.814 220 P CB 2.261 33.934 31.700 -0.045 0.000 1.311 221 L N 0.723 121.966 121.223 0.033 0.000 2.282 221 L HA 0.291 4.646 4.340 0.024 0.000 0.287 221 L C 0.269 177.195 176.870 0.093 0.000 1.075 221 L CA -0.430 54.452 54.840 0.070 0.000 0.839 221 L CB -0.026 42.085 42.059 0.087 0.000 1.219 221 L HN 0.368 nan 8.230 nan 0.000 0.434 222 Q N 5.583 125.446 119.800 0.106 0.000 2.256 222 Q HA 0.353 4.708 4.340 0.024 0.000 0.254 222 Q C -0.970 175.102 176.000 0.120 0.000 0.916 222 Q CA -0.614 55.267 55.803 0.130 0.000 0.932 222 Q CB 1.012 29.845 28.738 0.157 0.000 1.207 222 Q HN 0.634 nan 8.270 nan 0.000 0.426 223 R N 3.167 123.731 120.500 0.107 0.000 2.312 223 R HA 0.410 4.765 4.340 0.024 0.000 0.310 223 R C -0.022 176.323 176.300 0.075 0.000 1.064 223 R CA 0.237 56.388 56.100 0.085 0.000 0.983 223 R CB 1.274 31.616 30.300 0.070 0.000 1.139 223 R HN 1.039 nan 8.270 nan 0.000 0.536 224 G N 1.708 110.553 108.800 0.076 0.000 2.697 224 G HA2 -0.048 3.926 3.960 0.024 0.000 0.240 224 G HA3 -0.048 3.926 3.960 0.024 0.000 0.240 224 G C 0.358 175.302 174.900 0.074 0.000 1.346 224 G CA -0.337 44.799 45.100 0.061 0.000 0.887 224 G HN 1.027 nan 8.290 nan 0.000 0.569 225 G N -2.017 106.809 108.800 0.044 0.000 2.645 225 G HA2 0.169 4.143 3.960 0.024 0.000 0.246 225 G HA3 0.169 4.143 3.960 0.024 0.000 0.246 225 G C -0.076 174.866 174.900 0.070 0.000 1.322 225 G CA 0.341 45.460 45.100 0.033 0.000 0.898 225 G HN 1.692 nan 8.290 nan 0.000 0.573 226 L N -0.987 120.279 121.223 0.071 0.000 2.362 226 L HA 0.758 5.113 4.340 0.024 0.000 0.271 226 L C -0.132 176.953 176.870 0.359 0.000 1.002 226 L CA -1.180 53.793 54.840 0.222 0.000 0.818 226 L CB 2.256 44.345 42.059 0.051 0.000 1.298 226 L HN 0.537 nan 8.230 nan 0.000 0.420 227 V N 0.995 121.247 119.914 0.564 0.000 2.623 227 V HA 0.309 4.443 4.120 0.024 0.000 0.304 227 V C -1.032 175.375 176.094 0.522 0.000 1.054 227 V CA -0.514 62.101 62.300 0.526 0.000 0.882 227 V CB 2.067 34.149 31.823 0.432 0.000 1.002 227 V HN 0.733 nan 8.190 nan 0.000 0.424 228 H N 3.944 123.284 119.070 0.450 0.000 2.551 228 H HA 0.769 5.338 4.556 0.023 0.000 0.321 228 H C -0.422 175.102 175.328 0.327 0.000 1.028 228 H CA -0.550 55.645 56.048 0.245 0.000 1.215 228 H CB 1.499 31.440 29.762 0.298 0.000 1.414 228 H HN 0.806 nan 8.280 nan 0.000 0.480 229 A N 6.072 129.116 122.820 0.374 0.000 2.310 229 A HA 0.391 4.725 4.320 0.024 0.000 0.304 229 A C -1.669 176.054 177.584 0.232 0.000 1.231 229 A CA -0.627 51.574 52.037 0.273 0.000 0.799 229 A CB -0.048 19.137 19.000 0.309 0.000 1.162 229 A HN 0.732 nan 8.150 nan 0.000 0.486 230 Y N -0.121 120.130 120.300 -0.082 0.000 2.524 230 Y HA 0.590 5.154 4.550 0.023 0.000 0.347 230 Y C 0.159 175.944 175.900 -0.191 0.000 1.005 230 Y CA -1.211 56.832 58.100 -0.094 0.000 1.025 230 Y CB 0.994 39.371 38.460 -0.139 0.000 1.275 230 Y HN 0.768 nan 8.280 nan 0.000 0.460 231 N N 1.274 119.934 118.700 -0.067 0.000 2.714 231 N HA -0.264 4.491 4.740 0.024 0.000 0.250 231 N C -1.118 174.157 175.510 -0.391 0.000 1.117 231 N CA 0.603 53.468 53.050 -0.307 0.000 0.719 231 N CB -0.614 37.441 38.487 -0.719 0.000 1.081 231 N HN 0.702 nan 8.380 nan 0.000 0.557 232 N N 0.880 119.403 118.700 -0.296 0.000 2.508 232 N HA 0.380 5.134 4.740 0.024 0.000 0.285 232 N C -0.553 174.721 175.510 -0.393 0.000 1.144 232 N CA -0.289 52.517 53.050 -0.407 0.000 0.978 232 N CB 1.603 39.751 38.487 -0.564 0.000 1.180 232 N HN 0.066 nan 8.380 nan 0.000 0.484 233 L N 2.657 123.684 121.223 -0.326 0.000 2.318 233 L HA 0.368 4.723 4.340 0.024 0.000 0.277 233 L C -1.616 175.259 176.870 0.009 0.000 1.008 233 L CA -0.655 54.119 54.840 -0.110 0.000 0.846 233 L CB -0.140 41.833 42.059 -0.144 0.000 1.220 233 L HN 0.356 nan 8.230 nan 0.000 0.423 234 Y N 3.272 123.646 120.300 0.123 0.000 2.385 234 Y HA 0.620 5.185 4.550 0.025 0.000 0.341 234 Y C 0.661 176.687 175.900 0.210 0.000 0.965 234 Y CA -0.541 57.648 58.100 0.148 0.000 1.180 234 Y CB 1.355 39.775 38.460 -0.067 0.000 1.139 234 Y HN 0.638 nan 8.280 nan 0.000 0.502 235 T N 0.131 114.912 114.554 0.377 0.000 2.893 235 T HA 0.380 4.744 4.350 0.024 0.000 0.293 235 T C -0.409 174.423 174.700 0.220 0.000 1.027 235 T CA -1.149 61.133 62.100 0.303 0.000 0.988 235 T CB 1.286 70.344 68.868 0.318 0.000 1.043 235 T HN 0.632 nan 8.240 nan 0.000 0.461 236 N N 1.042 119.839 118.700 0.162 0.000 2.708 236 N HA -0.126 4.628 4.740 0.024 0.000 0.255 236 N C -0.781 174.780 175.510 0.085 0.000 1.046 236 N CA 0.405 53.520 53.050 0.107 0.000 0.715 236 N CB -1.147 37.403 38.487 0.106 0.000 0.895 236 N HN 0.784 nan 8.380 nan 0.000 0.545 237 I N 0.906 121.512 120.570 0.061 0.000 2.312 237 I HA 0.066 4.250 4.170 0.024 0.000 0.291 237 I C 1.836 177.941 176.117 -0.021 0.000 1.031 237 I CA -0.177 61.135 61.300 0.020 0.000 1.293 237 I CB 1.194 39.190 38.000 -0.008 0.000 1.403 237 I HN 0.185 nan 8.210 nan 0.000 0.484 238 T N 0.662 115.209 114.554 -0.010 0.000 3.107 238 T HA 0.199 4.564 4.350 0.024 0.000 0.249 238 T C 1.118 175.798 174.700 -0.033 0.000 1.096 238 T CA 0.485 62.574 62.100 -0.019 0.000 1.012 238 T CB 0.385 69.256 68.868 0.006 0.000 0.977 238 T HN 0.716 nan 8.240 nan 0.000 0.527 239 G N 1.076 109.851 108.800 -0.041 0.000 2.682 239 G HA2 0.508 4.482 3.960 0.024 0.000 0.200 239 G HA3 0.508 4.482 3.960 0.024 0.000 0.200 239 G C 0.103 174.964 174.900 -0.063 0.000 1.179 239 G CA 0.332 45.412 45.100 -0.033 0.000 0.718 239 G HN 0.930 nan 8.290 nan 0.000 0.685 240 S N -1.560 114.096 115.700 -0.074 0.000 2.578 240 S HA 0.665 5.149 4.470 0.024 0.000 0.272 240 S C 0.152 174.672 174.600 -0.133 0.000 1.145 240 S CA 0.128 58.256 58.200 -0.120 0.000 0.835 240 S CB 1.277 64.429 63.200 -0.081 0.000 1.104 240 S HN 0.886 nan 8.310 nan 0.000 0.458 241 G N 0.360 109.045 108.800 -0.192 0.000 3.223 241 G HA2 0.513 4.487 3.960 0.024 0.000 0.198 241 G HA3 0.513 4.487 3.960 0.024 0.000 0.198 241 G C -0.632 174.148 174.900 -0.201 0.000 1.980 241 G CA -0.723 44.243 45.100 -0.224 0.000 0.828 241 G HN 0.640 nan 8.290 nan 0.000 0.680 242 L N 1.734 122.818 121.223 -0.232 0.000 2.361 242 L HA 0.305 4.660 4.340 0.024 0.000 0.278 242 L C -0.158 176.648 176.870 -0.108 0.000 1.113 242 L CA -0.255 54.489 54.840 -0.161 0.000 0.849 242 L CB 0.881 42.851 42.059 -0.149 0.000 1.155 242 L HN 0.278 nan 8.230 nan 0.000 0.452 243 N N 3.011 121.692 118.700 -0.031 0.000 2.558 243 N HA 0.264 5.018 4.740 0.024 0.000 0.242 243 N C -1.257 174.317 175.510 0.106 0.000 0.979 243 N CA -0.397 52.668 53.050 0.025 0.000 0.931 243 N CB 1.258 39.758 38.487 0.022 0.000 1.122 243 N HN 0.215 nan 8.380 nan 0.000 0.508 244 V N 4.854 124.886 119.914 0.195 0.000 2.353 244 V HA 0.455 4.589 4.120 0.024 0.000 0.264 244 V C 0.666 176.896 176.094 0.226 0.000 1.049 244 V CA -0.431 62.015 62.300 0.244 0.000 0.896 244 V CB 0.009 32.052 31.823 0.366 0.000 1.025 244 V HN 0.488 nan 8.190 nan 0.000 0.475 245 R N 2.614 123.214 120.500 0.167 0.000 2.939 245 R HA 0.574 4.928 4.340 0.024 0.000 0.254 245 R C -0.357 175.998 176.300 0.092 0.000 1.123 245 R CA -0.995 55.187 56.100 0.136 0.000 1.020 245 R CB 0.602 30.977 30.300 0.125 0.000 1.206 245 R HN 0.433 nan 8.270 nan 0.000 0.491 246 Q N 2.048 121.878 119.800 0.049 0.000 2.416 246 Q HA -0.281 4.073 4.340 0.024 0.000 0.319 246 Q C -0.841 175.172 176.000 0.021 0.000 1.318 246 Q CA 0.766 56.579 55.803 0.017 0.000 0.915 246 Q CB -1.786 26.966 28.738 0.023 0.000 1.184 246 Q HN 0.857 nan 8.270 nan 0.000 0.444 247 N N -2.857 115.856 118.700 0.021 0.000 2.725 247 N HA -0.184 4.570 4.740 0.024 0.000 0.249 247 N C 0.514 176.051 175.510 0.045 0.000 1.103 247 N CA 1.336 54.398 53.050 0.020 0.000 0.707 247 N CB -1.265 37.217 38.487 -0.008 0.000 1.043 247 N HN 0.620 nan 8.380 nan 0.000 0.553 248 G N -0.186 108.664 108.800 0.083 0.000 2.572 248 G HA2 0.407 4.381 3.960 0.024 0.000 0.261 248 G HA3 0.407 4.381 3.960 0.024 0.000 0.261 248 G C -0.077 174.913 174.900 0.150 0.000 1.197 248 G CA -0.262 44.907 45.100 0.115 0.000 0.870 248 G HN 0.223 nan 8.290 nan 0.000 0.548 249 Q N -0.779 119.142 119.800 0.203 0.000 2.353 249 Q HA 0.605 4.959 4.340 0.024 0.000 0.268 249 Q C -0.591 175.706 176.000 0.496 0.000 1.045 249 Q CA -0.715 55.269 55.803 0.303 0.000 0.811 249 Q CB 2.460 31.345 28.738 0.245 0.000 1.305 249 Q HN 0.707 nan 8.270 nan 0.000 0.447 250 A N 2.091 125.167 122.820 0.426 0.000 2.414 250 A HA 0.692 5.027 4.320 0.024 0.000 0.306 250 A C -1.732 175.824 177.584 -0.047 0.000 1.054 250 A CA -0.586 51.610 52.037 0.265 0.000 0.724 250 A CB 1.262 20.415 19.000 0.255 0.000 1.267 250 A HN 0.550 nan 8.150 nan 0.000 0.418 251 L N 3.279 124.203 121.223 -0.498 0.000 2.295 251 L HA 0.616 4.970 4.340 0.024 0.000 0.281 251 L C -1.158 175.675 176.870 -0.062 0.000 1.018 251 L CA -0.190 54.326 54.840 -0.540 0.000 0.841 251 L CB 0.384 41.694 42.059 -1.249 0.000 1.218 251 L HN 0.539 nan 8.230 nan 0.000 0.424 252 I N 5.770 126.366 120.570 0.044 0.000 2.310 252 I HA 0.338 4.523 4.170 0.024 0.000 0.287 252 I C -0.248 175.990 176.117 0.201 0.000 1.073 252 I CA -0.304 61.091 61.300 0.159 0.000 1.216 252 I CB 0.620 38.688 38.000 0.114 0.000 1.415 252 I HN 0.662 nan 8.210 nan 0.000 0.480 253 E N 5.295 125.652 120.200 0.261 0.000 2.272 253 E HA 0.427 4.792 4.350 0.024 0.000 0.269 253 E C -0.620 176.139 176.600 0.265 0.000 0.877 253 E CA -0.893 55.660 56.400 0.254 0.000 0.755 253 E CB 1.325 31.164 29.700 0.232 0.000 1.192 253 E HN 0.421 nan 8.360 nan 0.000 0.422 254 N N 1.658 120.495 118.700 0.228 0.000 2.738 254 N HA -0.158 4.597 4.740 0.024 0.000 0.249 254 N C -1.443 174.164 175.510 0.163 0.000 1.047 254 N CA 0.830 53.995 53.050 0.192 0.000 0.707 254 N CB -1.382 37.212 38.487 0.179 0.000 0.937 254 N HN 0.613 nan 8.380 nan 0.000 0.545 255 N N -0.426 118.377 118.700 0.172 0.000 2.443 255 N HA 0.394 5.148 4.740 0.024 0.000 0.293 255 N C -0.681 174.868 175.510 0.066 0.000 1.159 255 N CA -0.331 52.760 53.050 0.067 0.000 0.904 255 N CB 1.309 39.794 38.487 -0.002 0.000 1.214 255 N HN 0.234 nan 8.380 nan 0.000 0.513 256 W N 2.664 123.852 121.300 -0.186 0.000 2.411 256 W HA 0.437 5.113 4.660 0.025 0.000 0.317 256 W C -1.831 174.590 176.519 -0.163 0.000 1.030 256 W CA -0.584 56.672 57.345 -0.148 0.000 1.239 256 W CB 0.243 29.626 29.460 -0.130 0.000 1.304 256 W HN 0.376 nan 8.180 nan 0.000 0.437 257 F N 3.931 123.725 119.950 -0.259 0.000 2.450 257 F HA 0.417 4.960 4.527 0.026 0.000 0.332 257 F C 0.158 175.823 175.800 -0.226 0.000 1.093 257 F CA -0.582 57.358 58.000 -0.101 0.000 1.003 257 F CB 1.935 40.816 39.000 -0.199 0.000 1.151 257 F HN 0.313 nan 8.300 nan 0.000 0.474 258 E N 2.081 122.423 120.200 0.236 0.000 2.381 258 E HA 0.254 4.618 4.350 0.024 0.000 0.286 258 E C -1.414 175.300 176.600 0.190 0.000 0.960 258 E CA -0.843 55.699 56.400 0.238 0.000 0.793 258 E CB 1.109 31.081 29.700 0.454 0.000 1.225 258 E HN 0.584 nan 8.360 nan 0.000 0.420 259 K N 0.726 121.200 120.400 0.122 0.000 3.653 259 K HA -0.178 4.156 4.320 0.024 0.000 0.275 259 K C -1.302 175.309 176.600 0.018 0.000 0.962 259 K CA 0.882 57.207 56.287 0.063 0.000 0.773 259 K CB -1.510 31.047 32.500 0.095 0.000 1.463 259 K HN 0.434 nan 8.250 nan 0.000 0.450 260 A N 1.548 124.326 122.820 -0.069 0.000 2.393 260 A HA 0.747 5.081 4.320 0.024 0.000 0.306 260 A C -0.267 177.125 177.584 -0.319 0.000 1.050 260 A CA -0.817 51.135 52.037 -0.142 0.000 0.724 260 A CB 1.096 20.035 19.000 -0.101 0.000 1.248 260 A HN 0.315 nan 8.150 nan 0.000 0.424 261 I N 2.026 122.417 120.570 -0.298 0.000 2.359 261 I HA 0.238 4.422 4.170 0.024 0.000 0.294 261 I C -0.160 175.672 176.117 -0.474 0.000 0.987 261 I CA -0.679 60.390 61.300 -0.385 0.000 1.225 261 I CB 1.109 38.977 38.000 -0.220 0.000 1.366 261 I HN 0.727 nan 8.210 nan 0.000 0.466 262 N N 5.548 123.810 118.700 -0.729 0.000 2.688 262 N HA -0.148 4.606 4.740 0.024 0.000 0.258 262 N C -1.759 173.414 175.510 -0.562 0.000 1.016 262 N CA 0.254 52.925 53.050 -0.633 0.000 0.747 262 N CB -0.771 37.586 38.487 -0.216 0.000 0.895 262 N HN 0.511 nan 8.380 nan 0.000 0.543 263 P HA -0.119 nan 4.420 nan 0.000 0.218 263 P C 0.352 177.391 177.300 -0.434 0.000 1.148 263 P CA 1.131 63.906 63.100 -0.541 0.000 0.822 263 P CB 0.499 31.768 31.700 -0.719 0.000 0.784 264 V N -0.919 118.780 119.914 -0.359 0.000 2.524 264 V HA 0.484 4.619 4.120 0.024 0.000 0.297 264 V C -0.132 175.717 176.094 -0.409 0.000 1.035 264 V CA -0.284 61.706 62.300 -0.517 0.000 0.867 264 V CB 1.778 33.057 31.823 -0.906 0.000 1.004 264 V HN 0.054 nan 8.190 nan 0.000 0.426 265 T N 2.324 116.690 114.554 -0.314 0.000 2.731 265 T HA 0.647 5.011 4.350 0.024 0.000 0.300 265 T C -1.504 173.304 174.700 0.180 0.000 1.283 265 T CA -0.273 61.821 62.100 -0.011 0.000 1.005 265 T CB 2.146 71.033 68.868 0.033 0.000 1.420 265 T HN 0.664 nan 8.240 nan 0.000 0.503 266 S N 0.941 116.797 115.700 0.260 0.000 2.571 266 S HA 0.635 5.119 4.470 0.024 0.000 0.238 266 S C -0.855 173.865 174.600 0.200 0.000 1.153 266 S CA -0.746 57.619 58.200 0.275 0.000 1.141 266 S CB -0.076 63.356 63.200 0.387 0.000 1.133 266 S HN 0.867 nan 8.310 nan 0.000 0.464 267 R N 2.344 122.854 120.500 0.017 0.000 2.781 267 R HA 0.652 5.006 4.340 0.024 0.000 0.269 267 R C -0.778 175.423 176.300 -0.164 0.000 1.025 267 R CA -0.869 55.168 56.100 -0.105 0.000 0.914 267 R CB 0.290 30.316 30.300 -0.458 0.000 1.236 267 R HN 0.369 nan 8.270 nan 0.000 0.465 268 Y N -2.202 118.197 120.300 0.165 0.000 4.716 268 Y HA -0.244 4.319 4.550 0.021 0.000 0.300 268 Y C 0.399 176.353 175.900 0.090 0.000 0.946 268 Y CA 1.154 59.317 58.100 0.105 0.000 1.632 268 Y CB -1.939 36.563 38.460 0.069 0.000 0.943 268 Y HN 0.784 nan 8.280 nan 0.000 0.420 269 D N -0.823 119.713 120.400 0.227 0.000 2.394 269 D HA 0.356 5.010 4.640 0.024 0.000 0.226 269 D C 2.207 178.553 176.300 0.078 0.000 0.990 269 D CA 1.776 55.847 54.000 0.118 0.000 0.902 269 D CB 0.011 40.844 40.800 0.054 0.000 1.038 269 D HN 0.485 nan 8.370 nan 0.000 0.499 270 G N 1.658 110.535 108.800 0.128 0.000 2.179 270 G HA2 -0.269 3.705 3.960 0.024 0.000 0.260 270 G HA3 -0.269 3.705 3.960 0.024 0.000 0.260 270 G C 0.339 175.159 174.900 -0.132 0.000 0.977 270 G CA 0.919 46.091 45.100 0.121 0.000 0.641 270 G HN 0.543 nan 8.290 nan 0.000 0.533 271 K N -1.811 118.339 120.400 -0.416 0.000 2.615 271 K HA 0.531 4.865 4.320 0.024 0.000 0.291 271 K C -0.086 176.085 176.600 -0.716 0.000 1.017 271 K CA -0.404 55.467 56.287 -0.693 0.000 0.882 271 K CB 0.178 32.493 32.500 -0.308 0.000 1.522 271 K HN 0.220 nan 8.250 nan 0.000 0.412 272 N N 0.315 118.647 118.700 -0.613 0.000 2.725 272 N HA -0.157 4.598 4.740 0.024 0.000 0.251 272 N C -1.101 174.239 175.510 -0.282 0.000 1.031 272 N CA 0.944 53.788 53.050 -0.342 0.000 0.720 272 N CB -1.400 36.978 38.487 -0.181 0.000 0.930 272 N HN 0.428 nan 8.380 nan 0.000 0.543 273 F N 0.664 120.595 119.950 -0.031 0.000 2.563 273 F HA 0.291 4.834 4.527 0.027 0.000 0.363 273 F C 2.013 177.777 175.800 -0.060 0.000 1.123 273 F CA 0.208 58.184 58.000 -0.040 0.000 1.307 273 F CB 0.200 39.150 39.000 -0.084 0.000 1.115 273 F HN 0.103 nan 8.300 nan 0.000 0.592 274 G N 0.477 109.382 108.800 0.175 0.000 2.557 274 G HA2 0.569 4.544 3.960 0.024 0.000 0.292 274 G HA3 0.569 4.544 3.960 0.024 0.000 0.292 274 G C -0.575 174.281 174.900 -0.073 0.000 1.237 274 G CA -0.356 44.798 45.100 0.092 0.000 0.978 274 G HN 0.786 nan 8.290 nan 0.000 0.498 275 T N -2.845 111.671 114.554 -0.064 0.000 2.916 275 T HA 0.721 5.085 4.350 0.024 0.000 0.292 275 T C -1.266 173.442 174.700 0.015 0.000 1.064 275 T CA -0.856 61.078 62.100 -0.278 0.000 1.011 275 T CB 1.892 70.658 68.868 -0.171 0.000 1.152 275 T HN 1.057 nan 8.240 nan 0.000 0.510 276 W N -0.550 120.750 121.300 -0.001 0.000 3.217 276 W HA 0.717 5.391 4.660 0.022 0.000 0.323 276 W C -2.206 174.277 176.519 -0.060 0.000 1.216 276 W CA -1.401 55.925 57.345 -0.031 0.000 1.194 276 W CB 0.846 30.245 29.460 -0.101 0.000 1.397 276 W HN 0.505 nan 8.180 nan 0.000 0.537 277 V N 3.798 123.832 119.914 0.200 0.000 2.357 277 V HA 0.455 4.589 4.120 0.024 0.000 0.284 277 V C -0.179 175.953 176.094 0.062 0.000 1.018 277 V CA -0.894 61.464 62.300 0.097 0.000 0.841 277 V CB 1.010 32.870 31.823 0.063 0.000 0.991 277 V HN 0.570 nan 8.190 nan 0.000 0.437 278 L N 6.272 127.509 121.223 0.023 0.000 2.307 278 L HA 0.748 5.102 4.340 0.024 0.000 0.284 278 L C -0.198 176.707 176.870 0.059 0.000 1.023 278 L CA -0.442 54.376 54.840 -0.036 0.000 0.810 278 L CB 1.509 43.375 42.059 -0.321 0.000 1.231 278 L HN 0.748 nan 8.230 nan 0.000 0.423 279 K N 1.515 121.991 120.400 0.127 0.000 2.575 279 K HA 0.538 4.872 4.320 0.024 0.000 0.255 279 K C 0.115 176.821 176.600 0.176 0.000 0.953 279 K CA -0.241 56.132 56.287 0.143 0.000 0.840 279 K CB 1.696 34.254 32.500 0.097 0.000 1.303 279 K HN 0.617 nan 8.250 nan 0.000 0.438 280 G N 2.042 110.948 108.800 0.175 0.000 2.162 280 G HA2 -0.264 3.710 3.960 0.024 0.000 0.260 280 G HA3 -0.264 3.710 3.960 0.024 0.000 0.260 280 G C -0.436 174.576 174.900 0.187 0.000 0.976 280 G CA 0.224 45.422 45.100 0.162 0.000 0.655 280 G HN 0.718 nan 8.290 nan 0.000 0.533 281 N N 0.692 119.543 118.700 0.252 0.000 2.381 281 N HA 0.131 4.885 4.740 0.024 0.000 0.254 281 N C 1.589 177.148 175.510 0.082 0.000 1.264 281 N CA 0.117 53.320 53.050 0.255 0.000 0.942 281 N CB 0.222 39.015 38.487 0.510 0.000 1.190 281 N HN 0.400 nan 8.380 nan 0.000 0.495 282 N N 0.619 119.245 118.700 -0.122 0.000 2.364 282 N HA -0.109 4.645 4.740 0.024 0.000 0.183 282 N C 0.340 175.597 175.510 -0.423 0.000 1.022 282 N CA 0.911 53.684 53.050 -0.462 0.000 0.883 282 N CB 0.029 37.670 38.487 -1.410 0.000 0.965 282 N HN 0.481 nan 8.380 nan 0.000 0.438 283 I N 1.417 121.777 120.570 -0.351 0.000 2.342 283 I HA 0.077 4.262 4.170 0.024 0.000 0.291 283 I C 0.985 176.937 176.117 -0.274 0.000 1.010 283 I CA -0.253 60.781 61.300 -0.444 0.000 1.308 283 I CB 1.696 39.141 38.000 -0.925 0.000 1.400 283 I HN 0.140 nan 8.210 nan 0.000 0.488 284 T N 1.683 116.123 114.554 -0.190 0.000 2.954 284 T HA 0.241 4.605 4.350 0.024 0.000 0.252 284 T C 0.242 174.982 174.700 0.068 0.000 0.983 284 T CA -0.203 61.927 62.100 0.050 0.000 0.941 284 T CB 0.329 69.233 68.868 0.059 0.000 1.141 284 T HN 0.642 nan 8.240 nan 0.000 0.500 285 K N 0.014 120.314 120.400 -0.166 0.000 2.575 285 K HA 0.473 4.807 4.320 0.024 0.000 0.279 285 K C -3.054 173.236 176.600 -0.517 0.000 0.969 285 K CA -1.936 54.250 56.287 -0.167 0.000 0.868 285 K CB 1.174 33.617 32.500 -0.095 0.000 1.457 285 K HN -0.406 nan 8.250 nan 0.000 0.426 286 P HA -0.258 nan 4.420 nan 0.000 0.218 286 P C 1.070 177.902 177.300 -0.780 0.000 1.146 286 P CA 2.146 64.566 63.100 -1.132 0.000 0.820 286 P CB 0.013 31.428 31.700 -0.475 0.000 0.778 287 A N -0.163 122.413 122.820 -0.406 0.000 1.978 287 A HA -0.213 4.122 4.320 0.024 0.000 0.220 287 A C 1.834 179.284 177.584 -0.224 0.000 1.170 287 A CA 1.852 53.748 52.037 -0.236 0.000 0.636 287 A CB -1.140 17.769 19.000 -0.152 0.000 0.810 287 A HN 0.131 nan 8.150 nan 0.000 0.448 288 D N -0.795 119.431 120.400 -0.290 0.000 2.348 288 D HA -0.051 4.603 4.640 0.024 0.000 0.216 288 D C 1.294 177.600 176.300 0.009 0.000 0.970 288 D CA 0.450 54.361 54.000 -0.150 0.000 0.889 288 D CB -0.320 40.432 40.800 -0.081 0.000 0.912 288 D HN 0.410 nan 8.370 nan 0.000 0.524 289 F N 2.007 121.912 119.950 -0.075 0.000 2.126 289 F HA -0.197 4.341 4.527 0.019 0.000 0.299 289 F C 2.733 178.499 175.800 -0.057 0.000 1.096 289 F CA 0.888 58.858 58.000 -0.049 0.000 1.255 289 F CB -1.431 37.601 39.000 0.053 0.000 0.997 289 F HN -0.007 nan 8.300 nan 0.000 0.479 290 S N -1.063 114.707 115.700 0.116 0.000 2.383 290 S HA -0.170 4.314 4.470 0.024 0.000 0.227 290 S C 1.964 176.525 174.600 -0.066 0.000 1.026 290 S CA 1.622 59.837 58.200 0.024 0.000 0.981 290 S CB -1.258 61.943 63.200 0.001 0.000 0.818 290 S HN 0.366 nan 8.310 nan 0.000 0.472 291 T N 0.973 115.419 114.554 -0.179 0.000 2.720 291 T HA -0.073 4.291 4.350 0.024 0.000 0.268 291 T C 0.727 175.116 174.700 -0.518 0.000 1.037 291 T CA 1.582 63.427 62.100 -0.424 0.000 1.144 291 T CB -0.475 67.974 68.868 -0.698 0.000 0.864 291 T HN 0.644 nan 8.240 nan 0.000 0.444 292 Y N 0.990 121.272 120.300 -0.030 0.000 2.607 292 Y HA 0.398 4.962 4.550 0.022 0.000 0.266 292 Y C 0.907 176.796 175.900 -0.020 0.000 1.178 292 Y CA -0.997 57.084 58.100 -0.031 0.000 1.226 292 Y CB -0.476 37.901 38.460 -0.139 0.000 1.144 292 Y HN -0.001 nan 8.280 nan 0.000 0.528 293 S N 1.168 116.908 115.700 0.066 0.000 3.572 293 S HA -0.144 4.341 4.470 0.024 0.000 0.394 293 S C -0.411 174.159 174.600 -0.050 0.000 0.923 293 S CA 0.174 58.385 58.200 0.020 0.000 1.291 293 S CB -1.673 61.546 63.200 0.032 0.000 0.914 293 S HN 0.234 nan 8.310 nan 0.000 0.545 294 I N 1.921 122.428 120.570 -0.105 0.000 2.330 294 I HA 0.407 4.591 4.170 0.024 0.000 0.289 294 I C 0.911 176.751 176.117 -0.462 0.000 1.001 294 I CA 0.039 61.114 61.300 -0.374 0.000 1.193 294 I CB 1.064 38.749 38.000 -0.526 0.000 1.345 294 I HN 0.221 nan 8.210 nan 0.000 0.461 295 T N 5.573 119.797 114.554 -0.551 0.000 2.918 295 T HA 0.589 4.953 4.350 0.024 0.000 0.286 295 T C -1.049 173.230 174.700 -0.702 0.000 1.026 295 T CA -0.314 61.536 62.100 -0.417 0.000 1.031 295 T CB 1.264 70.002 68.868 -0.215 0.000 1.046 295 T HN 0.384 nan 8.240 nan 0.000 0.479 296 W N 1.079 122.281 121.300 -0.163 0.000 2.915 296 W HA 0.571 5.234 4.660 0.006 0.000 0.337 296 W C 0.181 176.628 176.519 -0.120 0.000 1.102 296 W CA -0.729 56.519 57.345 -0.161 0.000 1.224 296 W CB 1.730 31.103 29.460 -0.145 0.000 1.416 296 W HN 0.769 nan 8.180 nan 0.000 0.503 297 T N -0.847 113.767 114.554 0.099 0.000 2.887 297 T HA 0.898 5.262 4.350 0.024 0.000 0.292 297 T C -0.430 174.169 174.700 -0.168 0.000 1.087 297 T CA -0.836 61.253 62.100 -0.017 0.000 1.009 297 T CB 1.654 70.488 68.868 -0.056 0.000 1.203 297 T HN 0.621 nan 8.240 nan 0.000 0.518 298 A N 0.414 123.098 122.820 -0.227 0.000 2.247 298 A HA 0.806 5.141 4.320 0.024 0.000 0.313 298 A C -0.526 176.748 177.584 -0.517 0.000 1.109 298 A CA -0.535 51.169 52.037 -0.554 0.000 0.890 298 A CB 0.739 19.679 19.000 -0.099 0.000 1.239 298 A HN 0.994 nan 8.150 nan 0.000 0.506 299 D N -2.478 117.562 120.400 -0.600 0.000 2.490 299 D HA 0.446 5.100 4.640 0.024 0.000 0.232 299 D C 1.249 177.613 176.300 0.107 0.000 1.053 299 D CA 0.391 54.307 54.000 -0.140 0.000 0.914 299 D CB 1.671 42.423 40.800 -0.080 0.000 1.431 299 D HN 0.489 nan 8.370 nan 0.000 0.483 300 T N -0.663 113.966 114.554 0.124 0.000 2.915 300 T HA 0.002 4.366 4.350 0.024 0.000 0.269 300 T C 0.830 175.630 174.700 0.168 0.000 1.071 300 T CA 0.899 63.077 62.100 0.129 0.000 1.132 300 T CB -0.052 68.872 68.868 0.094 0.000 0.878 300 T HN 0.182 nan 8.240 nan 0.000 0.479 301 K N 1.530 122.060 120.400 0.216 0.000 2.123 301 K HA 0.472 4.806 4.320 0.024 0.000 0.248 301 K C -2.886 173.897 176.600 0.306 0.000 0.969 301 K CA -2.842 53.577 56.287 0.220 0.000 0.882 301 K CB 1.235 33.860 32.500 0.208 0.000 1.080 301 K HN -0.035 nan 8.250 nan 0.000 0.441 302 P HA -0.094 nan 4.420 nan 0.000 0.261 302 P C -1.484 175.997 177.300 0.302 0.000 1.173 302 P CA 0.679 63.891 63.100 0.186 0.000 0.760 302 P CB 0.083 31.936 31.700 0.255 0.000 0.783 303 Y N 0.391 120.695 120.300 0.007 0.000 2.689 303 Y HA 0.795 5.358 4.550 0.022 0.000 0.333 303 Y C -1.542 174.071 175.900 -0.478 0.000 1.190 303 Y CA -1.551 56.461 58.100 -0.148 0.000 1.063 303 Y CB 0.846 39.270 38.460 -0.060 0.000 1.294 303 Y HN 0.029 nan 8.280 nan 0.000 0.466 304 V N 2.054 121.776 119.914 -0.320 0.000 2.569 304 V HA 0.390 4.524 4.120 0.024 0.000 0.301 304 V C -0.986 175.201 176.094 0.155 0.000 1.044 304 V CA -0.900 61.227 62.300 -0.288 0.000 0.874 304 V CB 1.425 32.944 31.823 -0.507 0.000 1.002 304 V HN 0.919 nan 8.190 nan 0.000 0.424 305 N N 1.972 120.743 118.700 0.119 0.000 2.459 305 N HA 0.664 5.419 4.740 0.024 0.000 0.288 305 N C 0.252 175.701 175.510 -0.101 0.000 1.186 305 N CA -0.487 52.569 53.050 0.010 0.000 0.917 305 N CB 1.948 40.294 38.487 -0.236 0.000 1.219 305 N HN 0.761 nan 8.380 nan 0.000 0.525 306 A N 0.745 123.362 122.820 -0.338 0.000 2.797 306 A HA 0.053 4.388 4.320 0.024 0.000 0.287 306 A C 0.436 177.834 177.584 -0.309 0.000 1.369 306 A CA -0.325 51.624 52.037 -0.147 0.000 0.968 306 A CB -0.663 18.096 19.000 -0.401 0.000 1.069 306 A HN 0.784 nan 8.150 nan 0.000 0.571 307 D N -0.690 119.217 120.400 -0.823 0.000 2.310 307 D HA -0.103 4.551 4.640 0.024 0.000 0.212 307 D C 1.265 177.612 176.300 0.078 0.000 0.965 307 D CA 1.536 55.129 54.000 -0.678 0.000 0.879 307 D CB -0.325 39.897 40.800 -0.964 0.000 0.921 307 D HN 0.252 nan 8.370 nan 0.000 0.510 308 S N -1.232 114.502 115.700 0.057 0.000 2.524 308 S HA -0.009 4.475 4.470 0.024 0.000 0.216 308 S C 0.349 175.093 174.600 0.240 0.000 0.987 308 S CA -0.234 58.025 58.200 0.099 0.000 0.909 308 S CB -0.550 62.669 63.200 0.031 0.000 0.781 308 S HN 0.461 nan 8.310 nan 0.000 0.521 309 W N 3.519 124.882 121.300 0.105 0.000 5.963 309 W HA -0.274 4.399 4.660 0.022 0.000 0.400 309 W C -0.789 175.798 176.519 0.113 0.000 1.530 309 W CA 1.035 58.467 57.345 0.145 0.000 1.004 309 W CB -1.856 27.693 29.460 0.148 0.000 2.706 309 W HN 0.325 nan 8.180 nan 0.000 1.495 310 T N -1.293 113.284 114.554 0.039 0.000 2.924 310 T HA 0.601 4.965 4.350 0.024 0.000 0.291 310 T C 0.227 174.938 174.700 0.019 0.000 1.045 310 T CA -0.661 61.448 62.100 0.015 0.000 1.015 310 T CB 1.805 70.687 68.868 0.024 0.000 1.103 310 T HN 0.021 nan 8.240 nan 0.000 0.496 311 S N 1.478 117.177 115.700 -0.001 0.000 2.531 311 S HA 0.311 4.795 4.470 0.024 0.000 0.279 311 S C 1.475 175.999 174.600 -0.127 0.000 1.305 311 S CA -0.288 57.908 58.200 -0.007 0.000 1.058 311 S CB 0.651 63.852 63.200 0.002 0.000 0.899 311 S HN 0.963 nan 8.310 nan 0.000 0.493 312 T N -0.173 114.184 114.554 -0.327 0.000 3.069 312 T HA 0.485 4.849 4.350 0.024 0.000 0.252 312 T C 0.744 175.274 174.700 -0.283 0.000 1.053 312 T CA 0.152 62.007 62.100 -0.409 0.000 0.964 312 T CB 0.199 68.596 68.868 -0.786 0.000 1.005 312 T HN 0.685 nan 8.240 nan 0.000 0.532 313 G N 0.872 109.564 108.800 -0.179 0.000 2.664 313 G HA2 0.568 4.543 3.960 0.024 0.000 0.303 313 G HA3 0.568 4.543 3.960 0.024 0.000 0.303 313 G C -0.919 173.975 174.900 -0.010 0.000 1.243 313 G CA -0.077 44.969 45.100 -0.089 0.000 0.826 313 G HN 0.543 nan 8.290 nan 0.000 0.498 314 T N -2.776 111.798 114.554 0.032 0.000 2.883 314 T HA 0.805 5.169 4.350 0.024 0.000 0.284 314 T C -1.499 173.313 174.700 0.186 0.000 1.041 314 T CA -0.795 61.352 62.100 0.078 0.000 1.007 314 T CB 2.397 71.283 68.868 0.030 0.000 1.220 314 T HN 0.969 nan 8.240 nan 0.000 0.552 315 F N 0.955 120.905 119.950 0.000 0.000 2.604 315 F HA 0.585 5.127 4.527 0.024 0.000 0.316 315 F C -2.604 173.195 175.800 -0.002 0.000 1.136 315 F CA -1.714 56.291 58.000 0.010 0.000 0.989 315 F CB 1.320 40.327 39.000 0.011 0.000 1.258 315 F HN 0.556 nan 8.300 nan 0.000 0.451 316 P HA 0.176 nan 4.420 nan 0.000 0.271 316 P C -0.805 176.464 177.300 -0.052 0.000 1.238 316 P CA -0.283 62.689 63.100 -0.213 0.000 0.794 316 P CB 0.322 31.839 31.700 -0.305 0.000 0.959 317 T N -1.952 112.591 114.554 -0.020 0.000 2.888 317 T HA 0.151 4.516 4.350 0.024 0.000 0.301 317 T C 0.252 174.949 174.700 -0.005 0.000 1.001 317 T CA -0.771 61.334 62.100 0.008 0.000 1.147 317 T CB -0.172 68.692 68.868 -0.006 0.000 0.931 317 T HN 0.105 nan 8.240 nan 0.000 0.541 318 V N 4.483 124.373 119.914 -0.040 0.000 2.458 318 V HA 0.226 4.360 4.120 0.024 0.000 0.287 318 V C 1.796 177.737 176.094 -0.256 0.000 1.009 318 V CA 0.441 62.602 62.300 -0.232 0.000 1.091 318 V CB -0.714 30.817 31.823 -0.486 0.000 0.960 318 V HN 1.205 nan 8.190 nan 0.000 0.476 319 A N 5.845 128.570 122.820 -0.159 0.000 1.883 319 A HA -0.105 4.229 4.320 0.024 0.000 0.217 319 A C 0.981 178.563 177.584 -0.004 0.000 1.186 319 A CA 1.563 53.596 52.037 -0.006 0.000 0.624 319 A CB -0.529 18.577 19.000 0.176 0.000 0.822 319 A HN 0.908 nan 8.150 nan 0.000 0.444 320 Y N -1.408 118.884 120.300 -0.013 0.000 2.260 320 Y HA 0.579 5.143 4.550 0.023 0.000 0.339 320 Y C 0.227 176.186 175.900 0.099 0.000 1.317 320 Y CA -1.361 56.743 58.100 0.007 0.000 1.514 320 Y CB -0.055 38.366 38.460 -0.066 0.000 1.382 320 Y HN 0.140 nan 8.280 nan 0.000 0.581 321 N N 0.534 119.426 118.700 0.320 0.000 2.438 321 N HA 0.394 5.148 4.740 0.024 0.000 0.282 321 N C -1.715 174.016 175.510 0.368 0.000 1.037 321 N CA -0.415 52.770 53.050 0.224 0.000 0.942 321 N CB 0.473 39.032 38.487 0.120 0.000 1.136 321 N HN 0.650 nan 8.380 nan 0.000 0.481 322 Y N -0.489 119.833 120.300 0.036 0.000 2.662 322 Y HA 0.578 5.142 4.550 0.023 0.000 0.334 322 Y C -1.722 174.144 175.900 -0.057 0.000 1.185 322 Y CA -1.529 56.580 58.100 0.014 0.000 1.074 322 Y CB 0.569 39.022 38.460 -0.012 0.000 1.330 322 Y HN 0.350 nan 8.280 nan 0.000 0.458 323 S N 2.053 117.653 115.700 -0.167 0.000 2.737 323 S HA 0.646 5.130 4.470 0.024 0.000 0.269 323 S C -3.283 171.327 174.600 0.017 0.000 1.150 323 S CA -0.998 57.066 58.200 -0.227 0.000 1.077 323 S CB 1.603 64.735 63.200 -0.113 0.000 1.075 323 S HN 0.741 nan 8.310 nan 0.000 0.476 324 P HA 0.483 nan 4.420 nan 0.000 0.281 324 P C 0.383 177.761 177.300 0.129 0.000 1.249 324 P CA -0.547 62.665 63.100 0.186 0.000 0.810 324 P CB 1.249 33.069 31.700 0.200 0.000 1.008 325 V N -0.282 119.729 119.914 0.162 0.000 3.403 325 V HA 0.521 4.655 4.120 0.024 0.000 0.305 325 V C 0.675 176.827 176.094 0.096 0.000 1.060 325 V CA -0.607 61.756 62.300 0.106 0.000 1.053 325 V CB 0.244 32.124 31.823 0.096 0.000 1.198 325 V HN 0.766 nan 8.190 nan 0.000 0.447 326 S N 0.468 116.217 115.700 0.081 0.000 2.600 326 S HA 0.525 5.009 4.470 0.024 0.000 0.265 326 S C 1.273 175.945 174.600 0.119 0.000 1.325 326 S CA -0.027 58.232 58.200 0.098 0.000 1.002 326 S CB 0.963 64.218 63.200 0.091 0.000 0.921 326 S HN 1.734 nan 8.310 nan 0.000 0.554 327 A N 0.750 123.669 122.820 0.165 0.000 1.933 327 A HA -0.128 4.207 4.320 0.024 0.000 0.218 327 A C 2.258 180.036 177.584 0.323 0.000 1.175 327 A CA 1.950 54.136 52.037 0.247 0.000 0.628 327 A CB -1.281 17.875 19.000 0.260 0.000 0.814 327 A HN 0.901 nan 8.150 nan 0.000 0.444 328 Q N -0.477 119.492 119.800 0.281 0.000 2.084 328 Q HA -0.181 4.173 4.340 0.024 0.000 0.202 328 Q C 2.066 178.047 176.000 -0.031 0.000 0.978 328 Q CA 2.083 57.984 55.803 0.163 0.000 0.844 328 Q CB -1.055 27.784 28.738 0.168 0.000 0.898 328 Q HN 0.631 nan 8.270 nan 0.000 0.426 329 c N -0.705 117.901 118.600 0.010 0.000 2.435 329 c HA -0.034 4.551 4.570 0.024 0.000 0.279 329 c C 2.592 176.638 174.090 -0.073 0.000 1.321 329 c CA 0.988 57.299 56.329 -0.029 0.000 1.752 329 c CB -1.217 41.295 42.510 0.004 0.000 1.959 329 c HN 0.598 nan 8.230 nan 0.000 0.500 330 V N 0.442 120.320 119.914 -0.061 0.000 2.453 330 V HA -0.050 4.084 4.120 0.024 0.000 0.247 330 V C 2.510 178.457 176.094 -0.246 0.000 1.048 330 V CA 2.563 64.797 62.300 -0.108 0.000 1.049 330 V CB -0.967 30.812 31.823 -0.073 0.000 0.672 330 V HN 0.468 nan 8.190 nan 0.000 0.457 331 K N 1.125 121.300 120.400 -0.375 0.000 2.057 331 K HA -0.168 4.167 4.320 0.024 0.000 0.207 331 K C 1.759 178.054 176.600 -0.508 0.000 1.049 331 K CA 2.343 58.191 56.287 -0.731 0.000 0.931 331 K CB -0.774 30.771 32.500 -1.591 0.000 0.714 331 K HN 0.615 nan 8.250 nan 0.000 0.440 332 D N -0.145 120.045 120.400 -0.350 0.000 2.091 332 D HA -0.078 4.576 4.640 0.024 0.000 0.199 332 D C 1.636 177.842 176.300 -0.157 0.000 0.980 332 D CA 1.205 55.070 54.000 -0.224 0.000 0.831 332 D CB 0.018 40.734 40.800 -0.140 0.000 0.987 332 D HN 0.066 nan 8.370 nan 0.000 0.460 333 K N -0.038 120.297 120.400 -0.108 0.000 2.308 333 K HA 0.134 4.468 4.320 0.024 0.000 0.197 333 K C 1.717 178.353 176.600 0.060 0.000 1.049 333 K CA -0.173 56.117 56.287 0.005 0.000 0.991 333 K CB -0.331 32.198 32.500 0.049 0.000 0.836 333 K HN -0.065 nan 8.250 nan 0.000 0.500 334 L N 1.781 122.959 121.223 -0.075 0.000 2.021 334 L HA -0.152 4.203 4.340 0.024 0.000 0.215 334 L C -1.274 175.540 176.870 -0.094 0.000 1.074 334 L CA 2.059 56.861 54.840 -0.063 0.000 0.760 334 L CB -1.069 40.869 42.059 -0.203 0.000 0.889 334 L HN 0.104 nan 8.230 nan 0.000 0.433 335 P HA -0.111 nan 4.420 nan 0.000 0.222 335 P C 1.177 178.386 177.300 -0.153 0.000 1.142 335 P CA 1.627 64.512 63.100 -0.359 0.000 0.788 335 P CB -0.305 31.133 31.700 -0.435 0.000 0.767 336 G N -3.365 105.402 108.800 -0.056 0.000 2.986 336 G HA2 -0.081 3.893 3.960 0.024 0.000 0.213 336 G HA3 -0.081 3.893 3.960 0.024 0.000 0.213 336 G C 0.634 175.380 174.900 -0.258 0.000 1.156 336 G CA 0.180 45.190 45.100 -0.150 0.000 0.763 336 G HN 0.241 nan 8.290 nan 0.000 0.547 337 Y N 0.220 120.537 120.300 0.028 0.000 2.467 337 Y HA 0.521 5.085 4.550 0.023 0.000 0.259 337 Y C 1.675 177.730 175.900 0.258 0.000 1.084 337 Y CA -0.599 57.585 58.100 0.140 0.000 1.275 337 Y CB 0.384 38.972 38.460 0.214 0.000 1.208 337 Y HN 0.165 nan 8.280 nan 0.000 0.511 338 A N 0.806 123.809 122.820 0.306 0.000 2.354 338 A HA 0.612 4.946 4.320 0.024 0.000 0.269 338 A C 0.927 178.620 177.584 0.181 0.000 1.109 338 A CA 0.610 52.775 52.037 0.213 0.000 0.800 338 A CB -0.488 18.590 19.000 0.130 0.000 1.045 338 A HN 0.636 nan 8.150 nan 0.000 0.489 339 G N -0.549 108.376 108.800 0.207 0.000 2.526 339 G HA2 0.296 4.271 3.960 0.024 0.000 0.250 339 G HA3 0.296 4.271 3.960 0.024 0.000 0.250 339 G C -0.051 174.964 174.900 0.192 0.000 1.289 339 G CA 0.022 45.250 45.100 0.214 0.000 0.947 339 G HN 2.297 nan 8.290 nan 0.000 0.517 340 V N -1.813 118.176 119.914 0.124 0.000 2.863 340 V HA 0.829 4.964 4.120 0.024 0.000 0.307 340 V C 1.682 177.785 176.094 0.016 0.000 1.061 340 V CA 0.783 63.120 62.300 0.062 0.000 1.024 340 V CB 0.865 32.719 31.823 0.051 0.000 1.049 340 V HN 3.064 nan 8.190 nan 0.000 0.471 341 G N 2.239 111.023 108.800 -0.026 0.000 2.160 341 G HA2 -0.213 3.762 3.960 0.024 0.000 0.251 341 G HA3 -0.213 3.762 3.960 0.024 0.000 0.251 341 G C 0.391 175.240 174.900 -0.084 0.000 1.008 341 G CA 0.469 45.537 45.100 -0.053 0.000 0.724 341 G HN 0.813 nan 8.290 nan 0.000 0.514 342 K N 0.069 120.403 120.400 -0.109 0.000 2.399 342 K HA 0.205 4.539 4.320 0.024 0.000 0.204 342 K C 1.016 177.478 176.600 -0.229 0.000 1.023 342 K CA -0.210 55.982 56.287 -0.159 0.000 1.127 342 K CB -0.078 32.360 32.500 -0.102 0.000 0.856 342 K HN 0.472 nan 8.250 nan 0.000 0.514 343 N N 1.201 119.773 118.700 -0.214 0.000 2.721 343 N HA -0.200 4.555 4.740 0.024 0.000 0.249 343 N C -0.515 174.800 175.510 -0.324 0.000 1.072 343 N CA 0.766 53.685 53.050 -0.217 0.000 0.710 343 N CB -1.467 36.928 38.487 -0.154 0.000 0.993 343 N HN 0.292 nan 8.380 nan 0.000 0.547 344 L N -4.668 116.203 121.223 -0.587 0.000 4.001 344 L HA -0.321 4.033 4.340 0.024 0.000 0.413 344 L C 0.677 177.129 176.870 -0.697 0.000 1.185 344 L CA 0.631 54.875 54.840 -0.993 0.000 0.963 344 L CB -2.444 39.328 42.059 -0.479 0.000 1.976 344 L HN 0.457 nan 8.230 nan 0.000 0.939 345 A N 0.370 122.921 122.820 -0.449 0.000 2.445 345 A HA 0.553 4.887 4.320 0.024 0.000 0.242 345 A C 0.908 178.482 177.584 -0.016 0.000 1.075 345 A CA 0.784 52.748 52.037 -0.123 0.000 0.777 345 A CB 0.299 19.260 19.000 -0.064 0.000 1.013 345 A HN 0.402 nan 8.150 nan 0.000 0.493 346 T N 0.043 114.595 114.554 -0.004 0.000 2.885 346 T HA 0.531 4.895 4.350 0.024 0.000 0.285 346 T C -0.457 174.166 174.700 -0.130 0.000 1.019 346 T CA -0.735 61.247 62.100 -0.198 0.000 1.010 346 T CB 1.155 69.944 68.868 -0.131 0.000 1.022 346 T HN 0.642 nan 8.240 nan 0.000 0.466 347 L N 2.767 123.816 121.223 -0.289 0.000 2.315 347 L HA 0.555 4.909 4.340 0.024 0.000 0.283 347 L C 0.319 177.089 176.870 -0.166 0.000 1.089 347 L CA 0.537 55.043 54.840 -0.556 0.000 0.833 347 L CB 0.477 42.232 42.059 -0.507 0.000 1.170 347 L HN 1.024 nan 8.230 nan 0.000 0.442 348 T N 1.514 115.995 114.554 -0.122 0.000 2.932 348 T HA 0.334 4.698 4.350 0.024 0.000 0.289 348 T C 1.276 175.974 174.700 -0.004 0.000 1.039 348 T CA 0.051 62.145 62.100 -0.010 0.000 1.024 348 T CB 1.321 70.197 68.868 0.013 0.000 1.090 348 T HN 0.787 nan 8.240 nan 0.000 0.496 349 S N 2.132 117.846 115.700 0.023 0.000 2.402 349 S HA -0.160 4.324 4.470 0.024 0.000 0.233 349 S C 1.898 176.508 174.600 0.016 0.000 1.030 349 S CA 2.147 60.360 58.200 0.022 0.000 1.003 349 S CB -1.225 61.990 63.200 0.024 0.000 0.813 349 S HN 0.831 nan 8.310 nan 0.000 0.477 350 T N 2.727 117.292 114.554 0.018 0.000 2.720 350 T HA -0.002 4.362 4.350 0.024 0.000 0.268 350 T C 1.986 176.701 174.700 0.026 0.000 1.037 350 T CA 1.540 63.653 62.100 0.021 0.000 1.144 350 T CB -0.739 68.144 68.868 0.025 0.000 0.864 350 T HN 0.695 nan 8.240 nan 0.000 0.444 351 A N -0.235 122.600 122.820 0.026 0.000 2.235 351 A HA 0.122 4.456 4.320 0.024 0.000 0.208 351 A C 2.387 179.989 177.584 0.030 0.000 1.172 351 A CA 0.312 52.377 52.037 0.045 0.000 0.786 351 A CB -0.965 18.084 19.000 0.082 0.000 0.804 351 A HN 0.601 nan 8.150 nan 0.000 0.479 352 c N -0.792 117.816 118.600 0.013 0.000 2.863 352 c HA 0.543 5.127 4.570 0.024 0.000 0.288 352 c C 1.424 175.522 174.090 0.014 0.000 1.289 352 c CA 1.417 57.752 56.329 0.010 0.000 1.720 352 c CB -0.367 42.150 42.510 0.011 0.000 2.153 352 c HN 0.854 nan 8.230 nan 0.000 0.497 353 K N 0.000 120.410 120.400 0.017 0.000 2.780 353 K HA 0.000 4.334 4.320 0.024 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