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 2bkl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYPATRAEQV VDTLHGVQVA DPYRWLEDEK APEVQTWMTA QNAHAREALA DATA SEQUENCE KFPGREALAA RFKELFYTDS VSTPSRRNGR FFYVRTHKDK EKAILYWRQG DATA SEQUENCE ESGQEKVLLD PNGWSKDGTV SLGTWAVSWD GKKVAFAQKP NAADEAVLHV DATA SEQUENCE IDVDSGEWSK VDVIEGGKYA TPKWTPDSKG FYYEWLPTDP SIKVDERPGY DATA SEQUENCE TTIRYHTLGT EPSKDTVVHE RTGDPTTFLQ SDLSRDGKYL FVYILRGWSE DATA SEQUENCE NDVYWKRPGE KDFRLLVKGV GAKYEVHAWK DRFYVLTDEG APRQRVFEVD DATA SEQUENCE PAKPARASWK EIVPEDSSAS LLSVSIVGGH LSLEYLKDAT SEVRVATLKG DATA SEQUENCE KPVRTVQLPG VGAASNLMGL EDLDDAYYVF TSFTTPRQIY KTSVSTGKSE DATA SEQUENCE LWAKVDVPMN PEQYQVEQVF YASKDGTKVP MFVVHRKDLK RDGNAPTLLY DATA SEQUENCE GYGGFNVNME ANFRSSILPW LDAGGVYAVA NLRGGGEYGK AWHDAGRLDK DATA SEQUENCE KQNVFDDFHA AAEYLVQQKY TQPKRLAIYG GSNGGLLVGA AMTQRPELYG DATA SEQUENCE AVVCAVPLLD MVRYHLFGSG RTWIPEYGTA EKPEDFKTLH AYSPYHHVRP DATA SEQUENCE DVRYPALLMM AADHDDRVDP MHARKFVAAV QNSPGNPATA LLRIEANAGH DATA SEQUENCE GGADQVAKAI ESSVDLYSFL FQVLDVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.471 174.600 -0.215 0.000 1.055 2 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 Y N 3.001 122.876 120.300 -0.707 0.000 2.014 3 Y HA 0.054 4.597 4.550 -0.011 0.000 0.270 3 Y C -1.783 173.945 175.900 -0.286 0.000 1.145 3 Y CA 2.380 60.138 58.100 -0.571 0.000 1.106 3 Y CB -1.085 36.854 38.460 -0.868 0.000 0.968 3 Y HN 0.274 nan 8.280 nan 0.000 0.484 4 P HA 0.169 nan 4.420 nan 0.000 0.271 4 P C -1.116 176.159 177.300 -0.042 0.000 1.220 4 P CA 0.214 63.236 63.100 -0.129 0.000 0.768 4 P CB 0.898 32.476 31.700 -0.202 0.000 0.848 5 A N 3.248 126.078 122.820 0.017 0.000 2.483 5 A HA 0.381 4.693 4.320 -0.013 0.000 0.238 5 A C 0.186 177.980 177.584 0.350 0.000 1.070 5 A CA 0.446 52.556 52.037 0.120 0.000 0.770 5 A CB -0.330 18.717 19.000 0.079 0.000 1.008 5 A HN 0.521 nan 8.150 nan 0.000 0.497 6 T N 2.600 117.374 114.554 0.367 0.000 2.864 6 T HA 0.360 4.703 4.350 -0.013 0.000 0.299 6 T C 0.132 175.104 174.700 0.453 0.000 1.011 6 T CA -0.511 61.887 62.100 0.496 0.000 0.975 6 T CB 0.684 69.782 68.868 0.383 0.000 0.962 6 T HN 0.757 nan 8.240 nan 0.000 0.448 7 R N 2.549 123.304 120.500 0.425 0.000 2.538 7 R HA 0.413 4.746 4.340 -0.013 0.000 0.282 7 R C -0.252 176.309 176.300 0.436 0.000 1.009 7 R CA -0.093 56.163 56.100 0.259 0.000 1.063 7 R CB 0.165 30.418 30.300 -0.079 0.000 0.945 7 R HN 0.707 nan 8.270 nan 0.000 0.414 8 A N 4.827 127.772 122.820 0.208 0.000 2.276 8 A HA 0.332 4.644 4.320 -0.013 0.000 0.316 8 A C -0.731 176.820 177.584 -0.055 0.000 1.229 8 A CA -0.705 51.310 52.037 -0.036 0.000 0.851 8 A CB 0.874 19.805 19.000 -0.116 0.000 1.165 8 A HN 0.883 nan 8.150 nan 0.000 0.513 9 E N 0.827 120.982 120.200 -0.075 0.000 2.243 9 E HA 0.345 4.688 4.350 -0.013 0.000 0.260 9 E C -0.569 175.992 176.600 -0.066 0.000 0.985 9 E CA -0.910 55.461 56.400 -0.048 0.000 0.858 9 E CB 0.854 30.553 29.700 -0.001 0.000 1.210 9 E HN 0.568 nan 8.360 nan 0.000 0.411 10 Q N 0.646 120.422 119.800 -0.041 0.000 2.286 10 Q HA 0.188 4.520 4.340 -0.013 0.000 0.281 10 Q C -0.535 175.456 176.000 -0.015 0.000 0.897 10 Q CA -0.160 55.623 55.803 -0.033 0.000 1.023 10 Q CB 0.280 29.003 28.738 -0.026 0.000 1.151 10 Q HN 0.232 nan 8.270 nan 0.000 0.445 11 V N 1.204 121.115 119.914 -0.005 0.000 2.529 11 V HA 0.092 4.204 4.120 -0.013 0.000 0.292 11 V C 0.417 176.525 176.094 0.023 0.000 1.028 11 V CA 0.161 62.471 62.300 0.016 0.000 1.074 11 V CB 0.820 32.667 31.823 0.040 0.000 0.958 11 V HN 0.027 nan 8.190 nan 0.000 0.481 12 V N 4.528 124.454 119.914 0.020 0.000 2.925 12 V HA 0.577 4.689 4.120 -0.013 0.000 0.311 12 V C -0.698 175.403 176.094 0.012 0.000 1.104 12 V CA -0.871 61.443 62.300 0.024 0.000 0.954 12 V CB 2.444 34.276 31.823 0.014 0.000 1.022 12 V HN 0.862 nan 8.190 nan 0.000 0.427 13 D N 0.982 121.386 120.400 0.006 0.000 2.671 13 D HA 0.453 5.085 4.640 -0.013 0.000 0.232 13 D C -0.957 175.308 176.300 -0.059 0.000 1.114 13 D CA -0.339 53.644 54.000 -0.028 0.000 0.858 13 D CB 2.709 43.492 40.800 -0.029 0.000 1.544 13 D HN 0.486 nan 8.370 nan 0.000 0.471 14 T N 1.886 116.386 114.554 -0.090 0.000 2.753 14 T HA 0.431 4.774 4.350 -0.013 0.000 0.297 14 T C 0.081 174.645 174.700 -0.227 0.000 0.981 14 T CA -0.436 61.592 62.100 -0.120 0.000 0.956 14 T CB 0.331 69.145 68.868 -0.089 0.000 0.936 14 T HN 0.097 nan 8.240 nan 0.000 0.463 15 L N 4.467 125.486 121.223 -0.339 0.000 2.343 15 L HA 0.460 4.792 4.340 -0.013 0.000 0.278 15 L C 0.250 176.719 176.870 -0.667 0.000 0.996 15 L CA -1.078 53.375 54.840 -0.644 0.000 0.831 15 L CB 0.756 42.324 42.059 -0.819 0.000 1.232 15 L HN 0.770 nan 8.230 nan 0.000 0.413 16 H N 2.411 121.256 119.070 -0.375 0.000 2.713 16 H HA -0.206 4.343 4.556 -0.011 0.000 0.311 16 H C 1.286 176.547 175.328 -0.111 0.000 1.175 16 H CA 0.904 56.814 56.048 -0.231 0.000 1.143 16 H CB -1.134 28.477 29.762 -0.252 0.000 1.434 16 H HN 1.127 nan 8.280 nan 0.000 0.418 17 G N -1.636 107.134 108.800 -0.049 0.000 2.176 17 G HA2 -0.284 3.669 3.960 -0.013 0.000 0.253 17 G HA3 -0.284 3.669 3.960 -0.013 0.000 0.253 17 G C 0.190 175.109 174.900 0.031 0.000 0.979 17 G CA 0.214 45.316 45.100 0.004 0.000 0.641 17 G HN 0.517 nan 8.290 nan 0.000 0.530 18 V N 1.851 121.780 119.914 0.026 0.000 2.495 18 V HA 0.504 4.617 4.120 -0.013 0.000 0.298 18 V C 0.049 176.171 176.094 0.046 0.000 1.031 18 V CA -1.158 61.207 62.300 0.109 0.000 0.871 18 V CB 1.868 33.882 31.823 0.318 0.000 0.988 18 V HN 0.292 nan 8.190 nan 0.000 0.432 19 Q N 3.154 122.994 119.800 0.067 0.000 2.297 19 Q HA 0.371 4.703 4.340 -0.013 0.000 0.267 19 Q C -0.644 175.402 176.000 0.076 0.000 1.006 19 Q CA -0.022 55.808 55.803 0.046 0.000 0.896 19 Q CB 1.675 30.441 28.738 0.047 0.000 1.186 19 Q HN 0.523 nan 8.270 nan 0.000 0.392 20 V N 1.913 121.848 119.914 0.035 0.000 2.407 20 V HA 0.544 4.657 4.120 -0.013 0.000 0.291 20 V C -0.119 176.037 176.094 0.103 0.000 1.018 20 V CA -0.966 61.364 62.300 0.050 0.000 0.842 20 V CB 1.543 33.328 31.823 -0.063 0.000 0.996 20 V HN 0.820 nan 8.190 nan 0.000 0.426 21 A N 3.012 125.917 122.820 0.142 0.000 2.327 21 A HA 0.675 4.987 4.320 -0.013 0.000 0.283 21 A C -0.111 177.560 177.584 0.146 0.000 1.127 21 A CA -0.180 51.917 52.037 0.099 0.000 0.810 21 A CB 0.559 19.580 19.000 0.036 0.000 1.066 21 A HN 0.771 nan 8.150 nan 0.000 0.492 22 D N 2.618 123.086 120.400 0.113 0.000 2.552 22 D HA 0.264 4.897 4.640 -0.013 0.000 0.285 22 D C -1.956 174.388 176.300 0.073 0.000 1.206 22 D CA -1.272 52.848 54.000 0.200 0.000 0.826 22 D CB 1.022 41.971 40.800 0.249 0.000 1.179 22 D HN 0.213 nan 8.370 nan 0.000 0.508 23 P HA -0.106 nan 4.420 nan 0.000 0.220 23 P C 0.474 177.503 177.300 -0.453 0.000 1.148 23 P CA 0.807 63.687 63.100 -0.367 0.000 0.803 23 P CB 0.126 31.423 31.700 -0.672 0.000 0.782 24 Y N -1.146 119.243 120.300 0.148 0.000 2.681 24 Y HA 0.320 4.867 4.550 -0.006 0.000 0.267 24 Y C 2.172 177.955 175.900 -0.196 0.000 1.166 24 Y CA -0.756 57.309 58.100 -0.058 0.000 1.209 24 Y CB -0.487 37.892 38.460 -0.134 0.000 1.161 24 Y HN -0.234 nan 8.280 nan 0.000 0.534 25 R N 1.657 122.187 120.500 0.050 0.000 2.153 25 R HA -0.223 4.109 4.340 -0.013 0.000 0.252 25 R C 2.023 178.320 176.300 -0.005 0.000 1.158 25 R CA 2.471 58.582 56.100 0.018 0.000 0.975 25 R CB -0.825 29.525 30.300 0.083 0.000 0.871 25 R HN 0.667 nan 8.270 nan 0.000 0.450 26 W N 0.051 121.319 121.300 -0.053 0.000 2.392 26 W HA -0.112 4.543 4.660 -0.009 0.000 0.279 26 W C 0.851 177.295 176.519 -0.126 0.000 1.225 26 W CA 0.487 57.786 57.345 -0.076 0.000 1.233 26 W CB -0.712 28.704 29.460 -0.074 0.000 1.122 26 W HN 0.110 nan 8.180 nan 0.000 0.561 27 L N 1.174 121.877 121.223 -0.868 0.000 2.551 27 L HA -0.049 4.284 4.340 -0.013 0.000 0.228 27 L C 2.411 178.995 176.870 -0.477 0.000 1.153 27 L CA 0.831 55.112 54.840 -0.931 0.000 0.851 27 L CB -0.513 40.838 42.059 -1.181 0.000 0.959 27 L HN -0.002 nan 8.230 nan 0.000 0.451 28 E N -0.139 119.877 120.200 -0.308 0.000 2.106 28 E HA -0.178 4.165 4.350 -0.013 0.000 0.192 28 E C 0.563 177.104 176.600 -0.098 0.000 0.984 28 E CA 0.680 56.942 56.400 -0.230 0.000 0.806 28 E CB 0.062 29.692 29.700 -0.116 0.000 0.750 28 E HN 0.249 nan 8.360 nan 0.000 0.458 29 D N 1.144 121.524 120.400 -0.034 0.000 2.393 29 D HA -0.050 4.583 4.640 -0.013 0.000 0.232 29 D C 0.892 177.195 176.300 0.006 0.000 1.192 29 D CA -0.079 53.936 54.000 0.025 0.000 0.882 29 D CB 0.629 41.461 40.800 0.054 0.000 1.038 29 D HN 0.043 nan 8.370 nan 0.000 0.499 30 E N 3.704 123.905 120.200 0.001 0.000 2.478 30 E HA -0.151 4.191 4.350 -0.013 0.000 0.198 30 E C 0.515 177.130 176.600 0.026 0.000 1.046 30 E CA 0.621 57.022 56.400 0.002 0.000 0.870 30 E CB -0.047 29.647 29.700 -0.009 0.000 0.818 30 E HN 0.470 nan 8.360 nan 0.000 0.527 31 K N 0.714 121.134 120.400 0.033 0.000 2.432 31 K HA 0.168 4.481 4.320 -0.013 0.000 0.196 31 K C 0.748 177.378 176.600 0.049 0.000 1.038 31 K CA 0.500 56.809 56.287 0.037 0.000 0.986 31 K CB 0.229 32.748 32.500 0.032 0.000 0.782 31 K HN 0.121 nan 8.250 nan 0.000 0.485 32 A N 2.277 125.135 122.820 0.064 0.000 2.454 32 A HA 0.179 4.491 4.320 -0.013 0.000 0.260 32 A C -1.831 175.811 177.584 0.098 0.000 1.106 32 A CA -1.274 50.813 52.037 0.085 0.000 0.780 32 A CB 0.304 19.376 19.000 0.121 0.000 1.044 32 A HN -0.056 nan 8.150 nan 0.000 0.498 33 P HA -0.201 nan 4.420 nan 0.000 0.217 33 P C 1.293 178.672 177.300 0.132 0.000 1.148 33 P CA 1.520 64.674 63.100 0.091 0.000 0.828 33 P CB 0.282 32.022 31.700 0.068 0.000 0.783 34 E N -0.431 119.862 120.200 0.155 0.000 2.110 34 E HA -0.133 4.209 4.350 -0.013 0.000 0.193 34 E C 1.705 178.518 176.600 0.355 0.000 0.988 34 E CA 0.992 57.526 56.400 0.223 0.000 0.804 34 E CB -0.189 29.614 29.700 0.172 0.000 0.745 34 E HN -0.002 nan 8.360 nan 0.000 0.458 35 V N 1.244 121.342 119.914 0.307 0.000 2.379 35 V HA -0.222 3.890 4.120 -0.013 0.000 0.245 35 V C 2.444 178.672 176.094 0.223 0.000 1.044 35 V CA 1.438 63.860 62.300 0.203 0.000 1.036 35 V CB -0.462 31.383 31.823 0.038 0.000 0.664 35 V HN 0.279 nan 8.190 nan 0.000 0.453 36 Q N -0.006 119.893 119.800 0.166 0.000 2.096 36 Q HA -0.187 4.145 4.340 -0.013 0.000 0.204 36 Q C 2.383 178.481 176.000 0.164 0.000 0.982 36 Q CA 2.230 58.116 55.803 0.139 0.000 0.850 36 Q CB -0.880 27.914 28.738 0.093 0.000 0.901 36 Q HN 0.624 nan 8.270 nan 0.000 0.422 37 T N 0.232 114.897 114.554 0.185 0.000 2.720 37 T HA -0.188 4.155 4.350 -0.013 0.000 0.268 37 T C 1.251 176.087 174.700 0.227 0.000 1.037 37 T CA 1.363 63.570 62.100 0.178 0.000 1.144 37 T CB -0.431 68.541 68.868 0.173 0.000 0.864 37 T HN 0.511 nan 8.240 nan 0.000 0.444 38 W N 1.324 122.683 121.300 0.097 0.000 2.358 38 W HA -0.077 4.577 4.660 -0.009 0.000 0.303 38 W C 2.124 178.663 176.519 0.033 0.000 1.208 38 W CA 1.072 58.469 57.345 0.086 0.000 1.274 38 W CB -0.305 29.228 29.460 0.122 0.000 1.138 38 W HN 0.166 nan 8.180 nan 0.000 0.515 39 M N -0.243 119.550 119.600 0.321 0.000 2.080 39 M HA -0.249 4.224 4.480 -0.013 0.000 0.260 39 M C 1.986 178.267 176.300 -0.033 0.000 1.068 39 M CA 2.518 57.886 55.300 0.113 0.000 1.109 39 M CB -1.098 31.600 32.600 0.163 0.000 1.342 39 M HN -0.140 nan 8.290 nan 0.000 0.405 40 T N 0.625 115.190 114.554 0.019 0.000 2.720 40 T HA -0.128 4.214 4.350 -0.013 0.000 0.268 40 T C 1.871 176.544 174.700 -0.044 0.000 1.037 40 T CA 1.612 63.710 62.100 -0.004 0.000 1.144 40 T CB -0.390 68.496 68.868 0.029 0.000 0.864 40 T HN 0.512 nan 8.240 nan 0.000 0.444 41 A N 1.236 124.020 122.820 -0.060 0.000 1.930 41 A HA -0.112 4.200 4.320 -0.013 0.000 0.217 41 A C 2.397 179.891 177.584 -0.152 0.000 1.175 41 A CA 1.068 53.059 52.037 -0.077 0.000 0.627 41 A CB -0.448 18.521 19.000 -0.052 0.000 0.815 41 A HN 0.335 nan 8.150 nan 0.000 0.443 42 Q N -0.312 119.281 119.800 -0.345 0.000 2.050 42 Q HA -0.202 4.130 4.340 -0.013 0.000 0.202 42 Q C 1.986 177.887 176.000 -0.166 0.000 0.980 42 Q CA 1.847 57.425 55.803 -0.377 0.000 0.840 42 Q CB -0.611 27.682 28.738 -0.743 0.000 0.898 42 Q HN 0.797 nan 8.270 nan 0.000 0.424 43 N N 0.646 119.259 118.700 -0.144 0.000 2.120 43 N HA -0.143 4.589 4.740 -0.013 0.000 0.188 43 N C 1.619 177.084 175.510 -0.076 0.000 1.024 43 N CA 1.670 54.666 53.050 -0.091 0.000 0.852 43 N CB -0.156 38.291 38.487 -0.066 0.000 1.003 43 N HN 0.214 nan 8.380 nan 0.000 0.424 44 A N -0.595 122.187 122.820 -0.063 0.000 1.902 44 A HA -0.191 4.122 4.320 -0.013 0.000 0.217 44 A C 2.145 179.679 177.584 -0.083 0.000 1.181 44 A CA 1.930 53.929 52.037 -0.063 0.000 0.623 44 A CB -1.237 17.736 19.000 -0.045 0.000 0.818 44 A HN 0.665 nan 8.150 nan 0.000 0.443 45 H N -0.011 118.968 119.070 -0.151 0.000 2.353 45 H HA 0.036 4.585 4.556 -0.011 0.000 0.300 45 H C 2.115 177.356 175.328 -0.145 0.000 1.090 45 H CA 1.957 57.903 56.048 -0.170 0.000 1.327 45 H CB -0.258 29.434 29.762 -0.116 0.000 1.383 45 H HN 0.378 nan 8.280 nan 0.000 0.508 46 A N 0.976 123.686 122.820 -0.185 0.000 1.898 46 A HA -0.135 4.178 4.320 -0.013 0.000 0.216 46 A C 2.356 179.794 177.584 -0.244 0.000 1.181 46 A CA 1.424 53.331 52.037 -0.217 0.000 0.620 46 A CB -0.262 18.670 19.000 -0.113 0.000 0.819 46 A HN 0.325 nan 8.150 nan 0.000 0.442 47 R N -0.014 120.374 120.500 -0.187 0.000 2.092 47 R HA -0.095 4.238 4.340 -0.013 0.000 0.231 47 R C 2.045 178.213 176.300 -0.219 0.000 1.119 47 R CA 1.294 57.294 56.100 -0.167 0.000 0.970 47 R CB -0.928 29.306 30.300 -0.111 0.000 0.864 47 R HN 0.803 nan 8.270 nan 0.000 0.440 48 E N 0.973 121.025 120.200 -0.248 0.000 2.077 48 E HA -0.141 4.202 4.350 -0.013 0.000 0.193 48 E C 1.722 178.111 176.600 -0.352 0.000 0.989 48 E CA 1.414 57.657 56.400 -0.262 0.000 0.800 48 E CB 0.071 29.617 29.700 -0.258 0.000 0.746 48 E HN 0.227 nan 8.360 nan 0.000 0.452 49 A N 1.213 123.746 122.820 -0.478 0.000 1.898 49 A HA -0.105 4.207 4.320 -0.013 0.000 0.216 49 A C 2.373 179.354 177.584 -1.006 0.000 1.181 49 A CA 1.083 52.767 52.037 -0.588 0.000 0.620 49 A CB -0.680 18.006 19.000 -0.522 0.000 0.819 49 A HN 0.296 nan 8.150 nan 0.000 0.442 50 L N -0.627 120.123 121.223 -0.789 0.000 2.131 50 L HA -0.188 4.145 4.340 -0.013 0.000 0.210 50 L C 2.942 179.520 176.870 -0.486 0.000 1.092 50 L CA 1.009 55.399 54.840 -0.749 0.000 0.759 50 L CB -0.407 41.520 42.059 -0.221 0.000 0.903 50 L HN 0.423 nan 8.230 nan 0.000 0.435 51 A N -0.326 122.293 122.820 -0.335 0.000 2.121 51 A HA -0.136 4.177 4.320 -0.013 0.000 0.218 51 A C 2.152 179.661 177.584 -0.124 0.000 1.154 51 A CA 1.160 53.098 52.037 -0.164 0.000 0.679 51 A CB -0.226 18.696 19.000 -0.130 0.000 0.795 51 A HN 0.354 nan 8.150 nan 0.000 0.458 52 K N -1.166 119.106 120.400 -0.213 0.000 2.393 52 K HA 0.153 4.466 4.320 -0.013 0.000 0.193 52 K C -0.557 176.111 176.600 0.112 0.000 1.026 52 K CA -0.198 56.047 56.287 -0.069 0.000 1.064 52 K CB 0.087 32.538 32.500 -0.082 0.000 0.833 52 K HN 0.374 nan 8.250 nan 0.000 0.521 53 F N 2.827 122.818 119.950 0.067 0.000 2.440 53 F HA 0.179 4.698 4.527 -0.013 0.000 0.323 53 F C -1.682 174.191 175.800 0.122 0.000 1.192 53 F CA -3.211 54.850 58.000 0.102 0.000 1.252 53 F CB -0.377 38.702 39.000 0.132 0.000 1.214 53 F HN -0.069 nan 8.300 nan 0.000 0.578 54 P HA 0.317 nan 4.420 nan 0.000 0.281 54 P C 0.234 177.723 177.300 0.314 0.000 1.249 54 P CA -0.122 63.131 63.100 0.254 0.000 0.810 54 P CB 1.432 33.238 31.700 0.176 0.000 1.008 55 G N 2.004 110.930 108.800 0.211 0.000 2.141 55 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.242 55 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.242 55 G C 1.123 176.140 174.900 0.195 0.000 0.982 55 G CA 0.184 45.411 45.100 0.211 0.000 0.662 55 G HN 0.542 nan 8.290 nan 0.000 0.527 56 R N 0.010 120.612 120.500 0.170 0.000 2.073 56 R HA 0.057 4.390 4.340 -0.013 0.000 0.229 56 R C 2.340 178.696 176.300 0.094 0.000 1.120 56 R CA 1.532 57.720 56.100 0.148 0.000 0.967 56 R CB -0.207 30.173 30.300 0.132 0.000 0.862 56 R HN 0.592 nan 8.270 nan 0.000 0.436 57 E N 0.522 120.762 120.200 0.067 0.000 2.051 57 E HA -0.163 4.180 4.350 -0.013 0.000 0.192 57 E C 2.057 178.667 176.600 0.018 0.000 0.991 57 E CA 1.158 57.582 56.400 0.039 0.000 0.799 57 E CB -0.080 29.638 29.700 0.029 0.000 0.748 57 E HN 0.344 nan 8.360 nan 0.000 0.449 58 A N 1.102 123.930 122.820 0.014 0.000 1.902 58 A HA -0.158 4.154 4.320 -0.013 0.000 0.217 58 A C 2.180 179.715 177.584 -0.082 0.000 1.181 58 A CA 1.023 53.045 52.037 -0.024 0.000 0.623 58 A CB -0.606 18.385 19.000 -0.014 0.000 0.818 58 A HN 0.131 nan 8.150 nan 0.000 0.443 59 L N -0.854 120.334 121.223 -0.059 0.000 2.017 59 L HA -0.198 4.135 4.340 -0.013 0.000 0.208 59 L C 3.128 179.866 176.870 -0.220 0.000 1.073 59 L CA 1.108 55.811 54.840 -0.228 0.000 0.745 59 L CB -0.514 41.539 42.059 -0.011 0.000 0.894 59 L HN 0.445 nan 8.230 nan 0.000 0.432 60 A N -0.143 122.676 122.820 -0.002 0.000 1.902 60 A HA -0.182 4.131 4.320 -0.013 0.000 0.217 60 A C 2.488 180.071 177.584 -0.001 0.000 1.181 60 A CA 1.753 53.825 52.037 0.058 0.000 0.623 60 A CB -0.695 18.349 19.000 0.073 0.000 0.818 60 A HN 0.422 nan 8.150 nan 0.000 0.443 61 A N -0.493 122.306 122.820 -0.035 0.000 1.930 61 A HA -0.105 4.207 4.320 -0.013 0.000 0.217 61 A C 2.188 179.729 177.584 -0.070 0.000 1.175 61 A CA 2.020 54.039 52.037 -0.030 0.000 0.627 61 A CB -0.380 18.603 19.000 -0.028 0.000 0.815 61 A HN 0.437 nan 8.150 nan 0.000 0.443 62 R N -0.885 119.510 120.500 -0.175 0.000 2.073 62 R HA 0.002 4.335 4.340 -0.013 0.000 0.229 62 R C 1.512 177.663 176.300 -0.248 0.000 1.120 62 R CA 1.478 57.437 56.100 -0.235 0.000 0.967 62 R CB -0.920 29.161 30.300 -0.365 0.000 0.862 62 R HN 0.416 nan 8.270 nan 0.000 0.436 63 F N 0.975 120.757 119.950 -0.281 0.000 2.234 63 F HA 0.030 4.550 4.527 -0.012 0.000 0.299 63 F C 2.145 177.666 175.800 -0.466 0.000 1.087 63 F CA 1.135 58.746 58.000 -0.648 0.000 1.340 63 F CB -0.522 37.951 39.000 -0.878 0.000 1.031 63 F HN 0.096 nan 8.300 nan 0.000 0.500 64 K N 0.577 120.978 120.400 0.002 0.000 2.057 64 K HA -0.224 4.088 4.320 -0.013 0.000 0.206 64 K C 2.139 178.866 176.600 0.212 0.000 1.050 64 K CA 1.552 57.942 56.287 0.171 0.000 0.935 64 K CB -0.177 32.427 32.500 0.174 0.000 0.715 64 K HN 0.296 nan 8.250 nan 0.000 0.439 65 E N 0.282 120.543 120.200 0.102 0.000 2.150 65 E HA -0.169 4.173 4.350 -0.013 0.000 0.193 65 E C 1.795 178.483 176.600 0.147 0.000 0.985 65 E CA 0.883 57.346 56.400 0.105 0.000 0.814 65 E CB 0.122 29.850 29.700 0.046 0.000 0.752 65 E HN 0.321 nan 8.360 nan 0.000 0.466 66 L N -0.707 120.604 121.223 0.146 0.000 2.253 66 L HA 0.036 4.369 4.340 -0.013 0.000 0.205 66 L C 1.885 178.993 176.870 0.397 0.000 1.078 66 L CA 0.071 55.059 54.840 0.247 0.000 0.805 66 L CB -0.079 42.136 42.059 0.260 0.000 0.963 66 L HN 0.142 nan 8.230 nan 0.000 0.459 67 F N -0.893 119.094 119.950 0.062 0.000 2.416 67 F HA 0.051 4.571 4.527 -0.013 0.000 0.296 67 F C 0.673 176.383 175.800 -0.149 0.000 1.099 67 F CA -0.614 57.334 58.000 -0.086 0.000 1.427 67 F CB -0.642 38.228 39.000 -0.216 0.000 1.079 67 F HN -0.103 nan 8.300 nan 0.000 0.536 68 Y N 1.007 121.447 120.300 0.234 0.000 2.404 68 Y HA 0.380 4.923 4.550 -0.012 0.000 0.344 68 Y C 0.935 176.904 175.900 0.114 0.000 0.995 68 Y CA -0.760 57.423 58.100 0.140 0.000 1.201 68 Y CB 0.375 38.900 38.460 0.108 0.000 1.151 68 Y HN -0.128 nan 8.280 nan 0.000 0.517 69 T N -0.767 113.915 114.554 0.214 0.000 2.901 69 T HA 0.451 4.794 4.350 -0.013 0.000 0.293 69 T C -0.986 173.777 174.700 0.105 0.000 1.084 69 T CA -1.229 60.955 62.100 0.140 0.000 1.008 69 T CB 1.941 70.868 68.868 0.099 0.000 1.170 69 T HN 0.307 nan 8.240 nan 0.000 0.509 70 D N 2.098 122.540 120.400 0.069 0.000 2.317 70 D HA 0.522 5.154 4.640 -0.013 0.000 0.234 70 D C -0.158 176.136 176.300 -0.009 0.000 1.112 70 D CA -0.024 53.996 54.000 0.034 0.000 0.840 70 D CB 1.508 42.325 40.800 0.029 0.000 1.078 70 D HN 0.765 nan 8.370 nan 0.000 0.486 71 S N 0.558 116.237 115.700 -0.036 0.000 2.618 71 S HA 0.702 5.164 4.470 -0.013 0.000 0.277 71 S C -1.065 173.507 174.600 -0.046 0.000 1.138 71 S CA -0.830 57.349 58.200 -0.035 0.000 0.844 71 S CB 2.403 65.601 63.200 -0.004 0.000 1.127 71 S HN 0.190 nan 8.310 nan 0.000 0.474 72 V N 1.810 121.712 119.914 -0.019 0.000 2.841 72 V HA 0.787 4.899 4.120 -0.013 0.000 0.310 72 V C 0.009 176.191 176.094 0.146 0.000 1.090 72 V CA -0.019 62.305 62.300 0.041 0.000 0.930 72 V CB 2.113 33.887 31.823 -0.083 0.000 1.014 72 V HN 1.464 nan 8.190 nan 0.000 0.425 73 S N 3.811 119.646 115.700 0.224 0.000 2.632 73 S HA 0.461 4.924 4.470 -0.013 0.000 0.267 73 S C 0.314 175.056 174.600 0.237 0.000 1.276 73 S CA 0.223 58.559 58.200 0.227 0.000 0.998 73 S CB 1.114 64.475 63.200 0.268 0.000 0.953 73 S HN 1.547 nan 8.310 nan 0.000 0.547 74 T N 0.139 114.744 114.554 0.085 0.000 2.946 74 T HA 0.355 4.697 4.350 -0.013 0.000 0.311 74 T C -2.498 172.141 174.700 -0.101 0.000 1.063 74 T CA -1.033 60.951 62.100 -0.193 0.000 1.139 74 T CB -0.272 68.475 68.868 -0.203 0.000 0.994 74 T HN 0.627 nan 8.240 nan 0.000 0.547 75 P HA 0.347 nan 4.420 nan 0.000 0.288 75 P C -0.813 176.535 177.300 0.081 0.000 1.267 75 P CA -0.715 62.432 63.100 0.077 0.000 0.815 75 P CB 1.013 32.791 31.700 0.129 0.000 0.989 76 S N 2.976 118.854 115.700 0.297 0.000 2.475 76 S HA 0.347 4.810 4.470 -0.013 0.000 0.281 76 S C 0.203 174.929 174.600 0.209 0.000 1.198 76 S CA -0.603 57.723 58.200 0.209 0.000 1.063 76 S CB 0.269 63.609 63.200 0.233 0.000 0.972 76 S HN 0.280 nan 8.310 nan 0.000 0.486 77 R N 2.835 123.352 120.500 0.029 0.000 2.338 77 R HA 0.541 4.874 4.340 -0.013 0.000 0.317 77 R C -0.550 175.759 176.300 0.014 0.000 0.968 77 R CA -0.811 55.210 56.100 -0.133 0.000 0.849 77 R CB 1.002 31.109 30.300 -0.321 0.000 1.128 77 R HN 0.374 nan 8.270 nan 0.000 0.448 78 R N 2.423 122.972 120.500 0.081 0.000 2.510 78 R HA 0.133 4.465 4.340 -0.013 0.000 0.294 78 R C -0.480 175.904 176.300 0.141 0.000 1.056 78 R CA -1.135 55.034 56.100 0.115 0.000 0.918 78 R CB 1.235 31.535 30.300 -0.001 0.000 1.187 78 R HN 0.702 nan 8.270 nan 0.000 0.437 79 N N 1.387 120.168 118.700 0.135 0.000 2.727 79 N HA -0.241 4.492 4.740 -0.013 0.000 0.249 79 N C 0.716 176.304 175.510 0.130 0.000 1.048 79 N CA 1.876 55.002 53.050 0.127 0.000 0.714 79 N CB -0.893 37.665 38.487 0.119 0.000 0.959 79 N HN 1.083 nan 8.380 nan 0.000 0.544 80 G N -1.455 107.409 108.800 0.107 0.000 2.176 80 G HA2 -0.339 3.614 3.960 -0.013 0.000 0.253 80 G HA3 -0.339 3.614 3.960 -0.013 0.000 0.253 80 G C 0.224 175.251 174.900 0.212 0.000 0.979 80 G CA 0.581 45.767 45.100 0.145 0.000 0.641 80 G HN 0.671 nan 8.290 nan 0.000 0.530 81 R N -0.913 119.703 120.500 0.194 0.000 2.668 81 R HA 0.727 5.059 4.340 -0.013 0.000 0.279 81 R C -0.939 175.458 176.300 0.161 0.000 0.976 81 R CA -0.648 55.619 56.100 0.278 0.000 0.978 81 R CB 0.851 31.319 30.300 0.280 0.000 1.133 81 R HN 0.059 nan 8.270 nan 0.000 0.484 82 F N 1.340 121.347 119.950 0.095 0.000 2.520 82 F HA 0.485 5.004 4.527 -0.013 0.000 0.322 82 F C -0.612 175.203 175.800 0.026 0.000 1.103 82 F CA -0.611 57.524 58.000 0.225 0.000 0.926 82 F CB 1.278 40.459 39.000 0.302 0.000 1.154 82 F HN 0.273 nan 8.300 nan 0.000 0.453 83 F N 3.006 123.262 119.950 0.509 0.000 2.547 83 F HA 0.637 5.156 4.527 -0.013 0.000 0.316 83 F C -0.929 175.083 175.800 0.353 0.000 1.121 83 F CA -1.310 56.840 58.000 0.250 0.000 0.911 83 F CB 1.661 40.767 39.000 0.176 0.000 1.179 83 F HN 0.404 nan 8.300 nan 0.000 0.443 84 Y N -0.284 120.197 120.300 0.300 0.000 2.620 84 Y HA 0.708 5.251 4.550 -0.013 0.000 0.331 84 Y C -2.020 173.982 175.900 0.170 0.000 1.173 84 Y CA -1.695 56.578 58.100 0.289 0.000 1.076 84 Y CB 0.396 39.029 38.460 0.287 0.000 1.336 84 Y HN 0.291 nan 8.280 nan 0.000 0.459 85 V N 3.445 123.538 119.914 0.299 0.000 2.539 85 V HA 0.608 4.720 4.120 -0.013 0.000 0.292 85 V C -0.097 176.125 176.094 0.212 0.000 1.045 85 V CA -0.728 61.676 62.300 0.175 0.000 0.945 85 V CB 1.445 33.372 31.823 0.173 0.000 0.993 85 V HN 0.812 nan 8.190 nan 0.000 0.464 86 R N 1.713 122.294 120.500 0.135 0.000 2.740 86 R HA 0.663 4.996 4.340 -0.013 0.000 0.282 86 R C -0.409 175.794 176.300 -0.160 0.000 0.969 86 R CA -0.614 55.459 56.100 -0.044 0.000 0.918 86 R CB 2.247 32.402 30.300 -0.242 0.000 1.175 86 R HN 0.849 nan 8.270 nan 0.000 0.464 87 T N -1.170 113.272 114.554 -0.186 0.000 2.925 87 T HA 0.472 4.814 4.350 -0.013 0.000 0.285 87 T C -0.237 174.290 174.700 -0.288 0.000 1.021 87 T CA -0.827 61.165 62.100 -0.181 0.000 1.042 87 T CB 1.479 70.323 68.868 -0.041 0.000 1.037 87 T HN 0.425 nan 8.240 nan 0.000 0.481 88 H N 0.455 119.576 119.070 0.086 0.000 2.797 88 H HA 0.446 4.995 4.556 -0.013 0.000 0.372 88 H C 0.548 175.944 175.328 0.114 0.000 1.168 88 H CA -1.071 55.020 56.048 0.072 0.000 1.163 88 H CB 2.132 31.929 29.762 0.058 0.000 1.778 88 H HN 0.679 nan 8.280 nan 0.000 0.551 89 K N 0.372 120.904 120.400 0.219 0.000 2.439 89 K HA -0.068 4.244 4.320 -0.013 0.000 0.197 89 K C 0.013 176.618 176.600 0.009 0.000 1.041 89 K CA 1.124 57.510 56.287 0.166 0.000 0.970 89 K CB 0.257 32.812 32.500 0.092 0.000 0.773 89 K HN 0.493 nan 8.250 nan 0.000 0.479 90 D N 0.093 120.511 120.400 0.030 0.000 2.593 90 D HA 0.069 4.702 4.640 -0.013 0.000 0.241 90 D C -0.193 176.118 176.300 0.019 0.000 1.257 90 D CA -0.253 53.704 54.000 -0.072 0.000 0.828 90 D CB 0.345 41.102 40.800 -0.073 0.000 1.049 90 D HN -0.232 nan 8.370 nan 0.000 0.490 91 K N 0.354 120.839 120.400 0.142 0.000 2.426 91 K HA 0.278 4.591 4.320 -0.013 0.000 0.251 91 K C 0.606 177.345 176.600 0.233 0.000 0.941 91 K CA -0.534 55.847 56.287 0.157 0.000 0.808 91 K CB 2.521 35.119 32.500 0.164 0.000 1.265 91 K HN -0.213 nan 8.250 nan 0.000 0.432 92 E N 1.226 121.520 120.200 0.158 0.000 2.299 92 E HA 0.037 4.379 4.350 -0.013 0.000 0.193 92 E C -0.299 176.331 176.600 0.050 0.000 0.998 92 E CA 0.914 57.399 56.400 0.142 0.000 0.851 92 E CB 0.487 30.248 29.700 0.101 0.000 0.795 92 E HN 0.361 nan 8.360 nan 0.000 0.492 93 K N -0.275 120.132 120.400 0.012 0.000 2.435 93 K HA 0.598 4.910 4.320 -0.013 0.000 0.251 93 K C -0.719 175.852 176.600 -0.049 0.000 0.954 93 K CA -0.646 55.616 56.287 -0.042 0.000 0.820 93 K CB 2.525 34.964 32.500 -0.102 0.000 1.292 93 K HN -0.087 nan 8.250 nan 0.000 0.436 94 A N 2.146 124.930 122.820 -0.060 0.000 2.406 94 A HA 0.433 4.746 4.320 -0.013 0.000 0.243 94 A C -0.230 177.285 177.584 -0.115 0.000 1.082 94 A CA 0.014 52.012 52.037 -0.064 0.000 0.786 94 A CB -0.020 18.962 19.000 -0.031 0.000 1.029 94 A HN 0.634 nan 8.150 nan 0.000 0.495 95 I N 0.777 121.289 120.570 -0.095 0.000 2.545 95 I HA 0.265 4.428 4.170 -0.013 0.000 0.292 95 I C -0.873 175.131 176.117 -0.189 0.000 1.040 95 I CA -0.783 60.410 61.300 -0.180 0.000 1.068 95 I CB 1.926 39.846 38.000 -0.134 0.000 1.251 95 I HN 0.561 nan 8.210 nan 0.000 0.424 96 L N 7.104 128.110 121.223 -0.362 0.000 2.265 96 L HA 0.414 4.747 4.340 -0.013 0.000 0.288 96 L C -1.268 175.327 176.870 -0.458 0.000 1.058 96 L CA 0.319 54.899 54.840 -0.433 0.000 0.809 96 L CB 0.062 41.732 42.059 -0.649 0.000 1.179 96 L HN 0.293 nan 8.230 nan 0.000 0.429 97 Y N 4.432 124.477 120.300 -0.426 0.000 2.567 97 Y HA 0.656 5.198 4.550 -0.013 0.000 0.333 97 Y C -0.266 175.328 175.900 -0.510 0.000 1.106 97 Y CA -0.221 57.611 58.100 -0.447 0.000 1.157 97 Y CB 1.546 39.651 38.460 -0.591 0.000 1.277 97 Y HN 0.661 nan 8.280 nan 0.000 0.490 98 W N 1.879 122.957 121.300 -0.371 0.000 3.031 98 W HA 0.789 5.441 4.660 -0.013 0.000 0.337 98 W C -1.877 174.523 176.519 -0.197 0.000 1.187 98 W CA -1.331 55.716 57.345 -0.498 0.000 1.166 98 W CB 1.781 30.779 29.460 -0.770 0.000 1.437 98 W HN 0.708 nan 8.180 nan 0.000 0.551 99 R N 1.283 121.700 120.500 -0.139 0.000 2.707 99 R HA 0.500 4.832 4.340 -0.013 0.000 0.272 99 R C -1.542 174.797 176.300 0.064 0.000 1.011 99 R CA -1.001 54.938 56.100 -0.268 0.000 0.893 99 R CB 1.962 32.211 30.300 -0.086 0.000 1.233 99 R HN 0.373 nan 8.270 nan 0.000 0.464 100 Q N 1.330 121.118 119.800 -0.020 0.000 2.349 100 Q HA 0.474 4.806 4.340 -0.013 0.000 0.254 100 Q C 0.035 176.135 176.000 0.166 0.000 0.980 100 Q CA 1.221 57.140 55.803 0.192 0.000 0.924 100 Q CB 1.141 29.979 28.738 0.166 0.000 1.209 100 Q HN 0.988 nan 8.270 nan 0.000 0.445 101 G N 2.845 111.826 108.800 0.302 0.000 2.814 101 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.677 101 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.677 101 G C 0.325 175.263 174.900 0.063 0.000 1.429 101 G CA -0.039 45.225 45.100 0.272 0.000 0.868 101 G HN 0.707 nan 8.290 nan 0.000 0.553 102 E N -0.440 119.734 120.200 -0.044 0.000 2.153 102 E HA -0.066 4.276 4.350 -0.013 0.000 0.194 102 E C 2.180 178.607 176.600 -0.289 0.000 0.988 102 E CA 1.695 57.854 56.400 -0.402 0.000 0.811 102 E CB -0.120 29.494 29.700 -0.142 0.000 0.746 102 E HN 0.946 nan 8.360 nan 0.000 0.466 103 S N -0.966 114.649 115.700 -0.142 0.000 2.843 103 S HA 0.326 4.788 4.470 -0.013 0.000 0.249 103 S C 0.358 174.899 174.600 -0.097 0.000 1.047 103 S CA -0.315 57.809 58.200 -0.126 0.000 1.042 103 S CB 0.930 64.074 63.200 -0.092 0.000 0.936 103 S HN 0.205 nan 8.310 nan 0.000 0.531 104 G N 0.949 109.697 108.800 -0.087 0.000 2.569 104 G HA2 0.379 4.331 3.960 -0.013 0.000 0.249 104 G HA3 0.379 4.331 3.960 -0.013 0.000 0.249 104 G C -0.268 174.554 174.900 -0.130 0.000 1.216 104 G CA -0.336 44.712 45.100 -0.088 0.000 0.845 104 G HN 0.315 nan 8.290 nan 0.000 0.568 105 Q N 0.383 120.098 119.800 -0.142 0.000 2.313 105 Q HA 0.099 4.431 4.340 -0.013 0.000 0.266 105 Q C 0.789 176.652 176.000 -0.229 0.000 0.989 105 Q CA 0.097 55.808 55.803 -0.154 0.000 0.890 105 Q CB 1.041 29.703 28.738 -0.128 0.000 1.200 105 Q HN 0.802 nan 8.270 nan 0.000 0.396 106 E N 1.938 122.034 120.200 -0.174 0.000 2.349 106 E HA 0.429 4.771 4.350 -0.013 0.000 0.265 106 E C -0.847 175.652 176.600 -0.167 0.000 1.064 106 E CA -0.441 55.850 56.400 -0.181 0.000 0.886 106 E CB 1.136 30.830 29.700 -0.010 0.000 1.036 106 E HN 0.215 nan 8.360 nan 0.000 0.413 107 K N 1.353 121.590 120.400 -0.271 0.000 2.422 107 K HA 0.305 4.617 4.320 -0.013 0.000 0.251 107 K C -1.183 175.347 176.600 -0.117 0.000 0.933 107 K CA -0.992 55.179 56.287 -0.194 0.000 0.798 107 K CB 2.575 34.860 32.500 -0.358 0.000 1.238 107 K HN 0.327 nan 8.250 nan 0.000 0.428 108 V N 4.036 123.839 119.914 -0.184 0.000 2.585 108 V HA -0.041 4.072 4.120 -0.013 0.000 0.296 108 V C 0.709 176.717 176.094 -0.144 0.000 1.035 108 V CA 0.292 62.321 62.300 -0.452 0.000 1.084 108 V CB 0.863 32.475 31.823 -0.353 0.000 0.953 108 V HN 0.672 nan 8.190 nan 0.000 0.483 109 L N 5.656 126.781 121.223 -0.164 0.000 2.435 109 L HA 0.476 4.809 4.340 -0.013 0.000 0.195 109 L C 0.270 177.092 176.870 -0.081 0.000 1.072 109 L CA 1.369 56.199 54.840 -0.017 0.000 0.833 109 L CB 0.361 42.420 42.059 -0.000 0.000 1.081 109 L HN 0.477 nan 8.230 nan 0.000 0.485 110 L N 0.864 121.963 121.223 -0.207 0.000 2.404 110 L HA 0.403 4.735 4.340 -0.013 0.000 0.272 110 L C -1.481 175.239 176.870 -0.250 0.000 0.980 110 L CA -0.521 54.237 54.840 -0.138 0.000 0.836 110 L CB 1.786 43.666 42.059 -0.299 0.000 1.238 110 L HN -0.030 nan 8.230 nan 0.000 0.408 111 D N 5.258 125.544 120.400 -0.191 0.000 2.438 111 D HA 0.307 4.940 4.640 -0.013 0.000 0.257 111 D C -1.826 174.046 176.300 -0.713 0.000 1.148 111 D CA -1.982 51.809 54.000 -0.348 0.000 0.902 111 D CB 1.831 42.518 40.800 -0.188 0.000 1.062 111 D HN 0.124 nan 8.370 nan 0.000 0.518 112 P HA -0.062 nan 4.420 nan 0.000 0.225 112 P C 0.920 177.817 177.300 -0.671 0.000 1.148 112 P CA 0.479 62.603 63.100 -1.627 0.000 0.779 112 P CB 0.350 31.340 31.700 -1.184 0.000 0.780 113 N N 0.088 118.563 118.700 -0.377 0.000 2.348 113 N HA -0.087 4.645 4.740 -0.013 0.000 0.185 113 N C 1.743 177.202 175.510 -0.085 0.000 1.019 113 N CA 1.519 54.474 53.050 -0.159 0.000 0.880 113 N CB -0.574 37.859 38.487 -0.089 0.000 0.965 113 N HN 0.257 nan 8.380 nan 0.000 0.437 114 G N -1.451 107.291 108.800 -0.097 0.000 3.189 114 G HA2 -0.015 3.937 3.960 -0.013 0.000 0.225 114 G HA3 -0.015 3.937 3.960 -0.013 0.000 0.225 114 G C 0.489 175.528 174.900 0.233 0.000 1.159 114 G CA -0.353 44.779 45.100 0.053 0.000 0.763 114 G HN 0.232 nan 8.290 nan 0.000 0.549 115 W N 1.755 123.048 121.300 -0.011 0.000 3.139 115 W HA 0.355 5.007 4.660 -0.013 0.000 0.260 115 W C 1.060 177.569 176.519 -0.017 0.000 1.312 115 W CA -0.353 56.983 57.345 -0.015 0.000 1.606 115 W CB -0.467 29.021 29.460 0.047 0.000 1.118 115 W HN 0.276 nan 8.180 nan 0.000 0.675 116 S N -2.039 113.778 115.700 0.194 0.000 2.615 116 S HA 0.319 4.781 4.470 -0.013 0.000 0.268 116 S C 0.160 174.802 174.600 0.070 0.000 1.146 116 S CA -0.802 57.464 58.200 0.109 0.000 0.818 116 S CB 2.042 65.307 63.200 0.109 0.000 1.111 116 S HN -0.191 nan 8.310 nan 0.000 0.465 117 K N 0.559 120.988 120.400 0.048 0.000 2.365 117 K HA 0.143 4.456 4.320 -0.013 0.000 0.197 117 K C 0.469 177.089 176.600 0.034 0.000 1.042 117 K CA 1.667 57.974 56.287 0.035 0.000 0.987 117 K CB -0.099 32.417 32.500 0.026 0.000 0.779 117 K HN 0.720 nan 8.250 nan 0.000 0.484 118 D N -2.260 118.164 120.400 0.039 0.000 2.563 118 D HA 0.191 4.823 4.640 -0.013 0.000 0.237 118 D C 0.607 176.931 176.300 0.039 0.000 1.282 118 D CA 0.211 54.233 54.000 0.037 0.000 0.816 118 D CB -0.038 40.784 40.800 0.035 0.000 1.066 118 D HN 0.111 nan 8.370 nan 0.000 0.501 119 G N 0.968 109.793 108.800 0.042 0.000 2.160 119 G HA2 -0.312 3.641 3.960 -0.013 0.000 0.251 119 G HA3 -0.312 3.641 3.960 -0.013 0.000 0.251 119 G C 0.825 175.752 174.900 0.045 0.000 1.008 119 G CA 0.808 45.931 45.100 0.037 0.000 0.724 119 G HN 0.659 nan 8.290 nan 0.000 0.514 120 T N -2.902 111.686 114.554 0.056 0.000 3.145 120 T HA 0.564 4.907 4.350 -0.013 0.000 0.255 120 T C 0.323 175.067 174.700 0.073 0.000 1.039 120 T CA 0.332 62.459 62.100 0.045 0.000 0.928 120 T CB 1.017 69.898 68.868 0.021 0.000 1.029 120 T HN 0.792 nan 8.240 nan 0.000 0.554 121 V N 1.103 121.101 119.914 0.140 0.000 2.577 121 V HA 0.611 4.723 4.120 -0.013 0.000 0.303 121 V C -0.368 175.902 176.094 0.294 0.000 1.042 121 V CA -0.787 61.656 62.300 0.238 0.000 0.872 121 V CB 1.915 33.934 31.823 0.328 0.000 0.998 121 V HN 0.339 nan 8.190 nan 0.000 0.423 122 S N 3.544 119.412 115.700 0.281 0.000 2.621 122 S HA 0.743 5.206 4.470 -0.013 0.000 0.302 122 S C -0.699 174.125 174.600 0.373 0.000 1.093 122 S CA -0.546 57.779 58.200 0.208 0.000 1.017 122 S CB 1.911 65.187 63.200 0.126 0.000 1.077 122 S HN 0.651 nan 8.310 nan 0.000 0.517 123 L N 2.522 123.872 121.223 0.212 0.000 2.290 123 L HA 0.662 4.995 4.340 -0.013 0.000 0.284 123 L C 0.630 177.667 176.870 0.279 0.000 1.078 123 L CA 0.445 55.481 54.840 0.328 0.000 0.815 123 L CB 0.213 42.324 42.059 0.087 0.000 1.162 123 L HN 0.734 nan 8.230 nan 0.000 0.435 124 G N 2.694 111.689 108.800 0.325 0.000 3.075 124 G HA2 0.174 4.126 3.960 -0.013 0.000 0.156 124 G HA3 0.174 4.126 3.960 -0.013 0.000 0.156 124 G C -0.347 174.716 174.900 0.273 0.000 1.403 124 G CA -0.117 45.129 45.100 0.243 0.000 1.033 124 G HN 0.629 nan 8.290 nan 0.000 0.589 125 T N 1.329 115.990 114.554 0.179 0.000 2.937 125 T HA 0.357 4.699 4.350 -0.013 0.000 0.316 125 T C -0.540 174.304 174.700 0.240 0.000 1.079 125 T CA 0.148 62.309 62.100 0.101 0.000 1.131 125 T CB -0.196 68.686 68.868 0.023 0.000 1.000 125 T HN 0.404 nan 8.240 nan 0.000 0.549 126 W N 1.771 123.106 121.300 0.059 0.000 3.032 126 W HA 0.730 5.382 4.660 -0.013 0.000 0.335 126 W C -1.587 174.931 176.519 -0.002 0.000 1.154 126 W CA -1.684 55.695 57.345 0.056 0.000 1.204 126 W CB 1.036 30.533 29.460 0.062 0.000 1.416 126 W HN 0.815 nan 8.180 nan 0.000 0.521 127 A N 2.530 125.474 122.820 0.206 0.000 2.402 127 A HA 0.602 4.915 4.320 -0.013 0.000 0.291 127 A C -1.330 176.360 177.584 0.176 0.000 1.051 127 A CA -0.630 51.457 52.037 0.083 0.000 0.716 127 A CB 1.325 20.354 19.000 0.048 0.000 1.223 127 A HN 0.462 nan 8.150 nan 0.000 0.425 128 V N 2.605 122.432 119.914 -0.144 0.000 2.546 128 V HA 0.458 4.570 4.120 -0.013 0.000 0.284 128 V C 1.130 176.645 176.094 -0.965 0.000 1.050 128 V CA -0.019 61.957 62.300 -0.539 0.000 0.981 128 V CB 1.371 32.691 31.823 -0.837 0.000 0.990 128 V HN 1.102 nan 8.190 nan 0.000 0.474 129 S N 2.784 117.639 115.700 -1.409 0.000 2.584 129 S HA 0.101 4.564 4.470 -0.013 0.000 0.270 129 S C 0.504 174.545 174.600 -0.932 0.000 1.346 129 S CA -0.236 56.896 58.200 -1.779 0.000 1.018 129 S CB 0.237 62.351 63.200 -1.810 0.000 0.899 129 S HN 0.677 nan 8.310 nan 0.000 0.542 130 W N 0.592 121.688 121.300 -0.340 0.000 2.392 130 W HA -0.025 4.627 4.660 -0.013 0.000 0.279 130 W C 1.854 178.310 176.519 -0.104 0.000 1.225 130 W CA 0.849 58.119 57.345 -0.124 0.000 1.233 130 W CB -0.302 29.161 29.460 0.004 0.000 1.122 130 W HN 0.886 nan 8.180 nan 0.000 0.561 131 D N -0.986 119.414 120.400 0.000 0.000 2.349 131 D HA 0.065 4.698 4.640 -0.013 0.000 0.224 131 D C 1.865 178.142 176.300 -0.039 0.000 1.029 131 D CA 0.895 54.898 54.000 0.004 0.000 0.879 131 D CB -0.682 40.116 40.800 -0.003 0.000 0.906 131 D HN 0.142 nan 8.370 nan 0.000 0.528 132 G N 0.801 109.520 108.800 -0.135 0.000 2.153 132 G HA2 -0.326 3.627 3.960 -0.013 0.000 0.252 132 G HA3 -0.326 3.627 3.960 -0.013 0.000 0.252 132 G C 1.051 175.885 174.900 -0.109 0.000 0.994 132 G CA 0.566 45.628 45.100 -0.063 0.000 0.698 132 G HN 0.375 nan 8.290 nan 0.000 0.521 133 K N -0.775 119.498 120.400 -0.211 0.000 2.354 133 K HA 0.180 4.493 4.320 -0.013 0.000 0.194 133 K C 0.868 177.334 176.600 -0.223 0.000 1.045 133 K CA 0.655 56.827 56.287 -0.191 0.000 1.026 133 K CB 0.558 32.983 32.500 -0.125 0.000 0.866 133 K HN 0.340 nan 8.250 nan 0.000 0.530 134 K N 0.853 121.056 120.400 -0.329 0.000 2.469 134 K HA 0.450 4.762 4.320 -0.013 0.000 0.254 134 K C -0.841 175.591 176.600 -0.280 0.000 0.939 134 K CA -0.829 55.313 56.287 -0.242 0.000 0.812 134 K CB 2.861 35.248 32.500 -0.188 0.000 1.301 134 K HN -0.313 nan 8.250 nan 0.000 0.433 135 V N 1.047 120.935 119.914 -0.043 0.000 2.531 135 V HA 0.534 4.647 4.120 -0.013 0.000 0.301 135 V C -0.461 175.816 176.094 0.306 0.000 1.034 135 V CA -1.119 61.221 62.300 0.066 0.000 0.865 135 V CB 1.700 33.498 31.823 -0.041 0.000 0.995 135 V HN 0.872 nan 8.190 nan 0.000 0.424 136 A N 5.676 128.713 122.820 0.361 0.000 2.301 136 A HA 0.970 5.283 4.320 -0.013 0.000 0.298 136 A C -0.773 176.882 177.584 0.119 0.000 1.185 136 A CA -0.255 51.809 52.037 0.046 0.000 0.830 136 A CB 0.394 19.074 19.000 -0.533 0.000 1.112 136 A HN 1.206 nan 8.150 nan 0.000 0.508 137 F N -0.169 119.723 119.950 -0.097 0.000 2.668 137 F HA 0.788 5.307 4.527 -0.013 0.000 0.309 137 F C -0.268 175.533 175.800 0.003 0.000 1.117 137 F CA -1.039 56.966 58.000 0.009 0.000 0.951 137 F CB 1.193 40.225 39.000 0.053 0.000 1.323 137 F HN 0.705 nan 8.300 nan 0.000 0.451 138 A N 1.986 124.922 122.820 0.192 0.000 2.305 138 A HA 0.638 4.951 4.320 -0.013 0.000 0.322 138 A C -0.865 176.900 177.584 0.303 0.000 1.187 138 A CA -0.685 51.422 52.037 0.116 0.000 0.825 138 A CB 0.890 19.961 19.000 0.118 0.000 1.164 138 A HN 0.807 nan 8.150 nan 0.000 0.498 139 Q N 1.236 121.163 119.800 0.213 0.000 2.271 139 Q HA 0.394 4.727 4.340 -0.013 0.000 0.258 139 Q C -1.028 175.099 176.000 0.211 0.000 0.936 139 Q CA -0.259 55.710 55.803 0.277 0.000 0.909 139 Q CB 1.872 30.680 28.738 0.117 0.000 1.253 139 Q HN 0.612 nan 8.270 nan 0.000 0.440 140 K N 3.593 124.136 120.400 0.239 0.000 2.616 140 K HA 0.371 4.684 4.320 -0.013 0.000 0.241 140 K C -2.719 173.961 176.600 0.135 0.000 0.961 140 K CA -1.999 54.382 56.287 0.156 0.000 0.942 140 K CB 1.786 34.374 32.500 0.148 0.000 1.153 140 K HN 0.272 nan 8.250 nan 0.000 0.452 141 P HA -0.042 nan 4.420 nan 0.000 0.264 141 P C -0.329 176.963 177.300 -0.013 0.000 1.193 141 P CA 0.313 63.434 63.100 0.034 0.000 0.763 141 P CB 0.340 32.040 31.700 -0.001 0.000 0.810 142 N N 2.597 121.276 118.700 -0.035 0.000 2.753 142 N HA -0.286 4.447 4.740 -0.013 0.000 0.251 142 N C 0.414 175.937 175.510 0.023 0.000 1.097 142 N CA 1.247 54.263 53.050 -0.057 0.000 0.786 142 N CB -1.770 36.575 38.487 -0.238 0.000 1.137 142 N HN 0.693 nan 8.380 nan 0.000 0.566 143 A N -2.270 120.584 122.820 0.057 0.000 2.798 143 A HA -0.109 4.203 4.320 -0.013 0.000 0.282 143 A C 0.989 178.627 177.584 0.090 0.000 1.464 143 A CA 2.129 54.214 52.037 0.079 0.000 0.844 143 A CB -1.815 17.223 19.000 0.064 0.000 1.006 143 A HN 1.396 nan 8.150 nan 0.000 0.577 144 A N -0.989 121.883 122.820 0.086 0.000 2.250 144 A HA 0.552 4.865 4.320 -0.013 0.000 0.283 144 A C 1.042 178.684 177.584 0.096 0.000 1.206 144 A CA 0.443 52.545 52.037 0.109 0.000 0.840 144 A CB 0.133 19.202 19.000 0.114 0.000 1.220 144 A HN 0.351 nan 8.150 nan 0.000 0.505 145 D N -0.572 119.883 120.400 0.091 0.000 2.194 145 D HA 0.025 4.657 4.640 -0.013 0.000 0.204 145 D C 0.453 176.757 176.300 0.006 0.000 0.964 145 D CA 0.861 54.895 54.000 0.056 0.000 0.846 145 D CB -0.146 40.682 40.800 0.047 0.000 0.962 145 D HN 0.594 nan 8.370 nan 0.000 0.490 146 E N 0.321 120.525 120.200 0.008 0.000 2.465 146 E HA 0.313 4.655 4.350 -0.013 0.000 0.260 146 E C -0.901 175.705 176.600 0.010 0.000 0.980 146 E CA -0.053 56.337 56.400 -0.015 0.000 0.927 146 E CB 0.448 30.150 29.700 0.004 0.000 0.934 146 E HN 0.112 nan 8.360 nan 0.000 0.459 147 A N 3.316 126.133 122.820 -0.004 0.000 2.515 147 A HA 0.636 4.949 4.320 -0.013 0.000 0.298 147 A C -1.458 176.128 177.584 0.004 0.000 1.059 147 A CA -0.753 51.298 52.037 0.023 0.000 0.698 147 A CB 1.674 20.691 19.000 0.029 0.000 1.289 147 A HN 0.367 nan 8.150 nan 0.000 0.404 148 V N 2.572 122.490 119.914 0.006 0.000 2.495 148 V HA 0.399 4.511 4.120 -0.013 0.000 0.298 148 V C -0.221 175.777 176.094 -0.161 0.000 1.031 148 V CA -0.411 61.848 62.300 -0.069 0.000 0.871 148 V CB 1.431 33.231 31.823 -0.039 0.000 0.988 148 V HN 0.772 nan 8.190 nan 0.000 0.432 149 L N 5.398 126.448 121.223 -0.289 0.000 2.349 149 L HA 0.548 4.880 4.340 -0.013 0.000 0.275 149 L C 0.053 176.504 176.870 -0.697 0.000 1.115 149 L CA -0.218 54.370 54.840 -0.422 0.000 0.820 149 L CB 0.384 42.209 42.059 -0.390 0.000 1.135 149 L HN 0.637 nan 8.230 nan 0.000 0.445 150 H N 1.635 120.242 119.070 -0.772 0.000 2.907 150 H HA 0.641 5.189 4.556 -0.013 0.000 0.361 150 H C -1.073 173.812 175.328 -0.739 0.000 1.194 150 H CA -0.662 54.893 56.048 -0.822 0.000 1.152 150 H CB 2.740 31.755 29.762 -1.245 0.000 1.867 150 H HN 0.220 nan 8.280 nan 0.000 0.561 151 V N 2.383 122.166 119.914 -0.219 0.000 2.709 151 V HA 0.326 4.438 4.120 -0.013 0.000 0.308 151 V C -0.170 175.963 176.094 0.064 0.000 1.062 151 V CA -0.688 61.620 62.300 0.014 0.000 0.901 151 V CB 2.575 34.495 31.823 0.161 0.000 1.003 151 V HN 0.542 nan 8.190 nan 0.000 0.425 152 I N 2.448 123.080 120.570 0.103 0.000 2.474 152 I HA 0.531 4.693 4.170 -0.013 0.000 0.294 152 I C -0.554 175.579 176.117 0.026 0.000 1.005 152 I CA -0.440 60.865 61.300 0.008 0.000 1.113 152 I CB 1.993 39.894 38.000 -0.165 0.000 1.289 152 I HN 0.821 nan 8.210 nan 0.000 0.436 153 D N 4.975 125.402 120.400 0.045 0.000 2.317 153 D HA 0.167 4.800 4.640 -0.013 0.000 0.252 153 D C 0.827 177.098 176.300 -0.048 0.000 1.174 153 D CA -0.288 53.715 54.000 0.005 0.000 0.866 153 D CB 1.528 42.353 40.800 0.042 0.000 1.127 153 D HN 0.324 nan 8.370 nan 0.000 0.467 154 V N 3.722 123.542 119.914 -0.158 0.000 2.307 154 V HA -0.183 3.930 4.120 -0.013 0.000 0.245 154 V C 1.607 177.538 176.094 -0.270 0.000 1.045 154 V CA 1.544 63.643 62.300 -0.336 0.000 1.024 154 V CB -0.406 31.076 31.823 -0.569 0.000 0.651 154 V HN 0.659 nan 8.190 nan 0.000 0.449 155 D N 0.395 120.695 120.400 -0.167 0.000 2.117 155 D HA -0.111 4.521 4.640 -0.013 0.000 0.197 155 D C 2.374 178.727 176.300 0.090 0.000 0.987 155 D CA 1.915 55.912 54.000 -0.004 0.000 0.829 155 D CB -0.110 40.699 40.800 0.015 0.000 0.961 155 D HN 0.615 nan 8.370 nan 0.000 0.460 156 S N -1.472 114.266 115.700 0.063 0.000 2.492 156 S HA 0.264 4.727 4.470 -0.013 0.000 0.218 156 S C 1.806 176.473 174.600 0.112 0.000 1.016 156 S CA 0.761 59.014 58.200 0.089 0.000 0.916 156 S CB 0.698 63.943 63.200 0.076 0.000 0.791 156 S HN 0.267 nan 8.310 nan 0.000 0.513 157 G N 1.303 110.172 108.800 0.115 0.000 2.155 157 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.257 157 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.257 157 G C -0.234 174.812 174.900 0.243 0.000 0.983 157 G CA 0.305 45.504 45.100 0.165 0.000 0.676 157 G HN 0.534 nan 8.290 nan 0.000 0.528 158 E N -0.307 120.013 120.200 0.200 0.000 2.290 158 E HA 0.278 4.620 4.350 -0.013 0.000 0.277 158 E C 0.066 176.876 176.600 0.350 0.000 1.035 158 E CA -0.474 56.071 56.400 0.243 0.000 0.873 158 E CB 0.419 30.210 29.700 0.152 0.000 1.029 158 E HN 0.314 nan 8.360 nan 0.000 0.419 159 W N 1.663 123.005 121.300 0.070 0.000 2.304 159 W HA 0.078 4.731 4.660 -0.013 0.000 0.313 159 W C 1.179 177.750 176.519 0.087 0.000 1.323 159 W CA -0.440 56.965 57.345 0.100 0.000 1.223 159 W CB 0.494 29.994 29.460 0.066 0.000 1.237 159 W HN 0.235 nan 8.180 nan 0.000 0.535 160 S N 2.712 118.574 115.700 0.270 0.000 2.537 160 S HA 0.009 4.471 4.470 -0.013 0.000 0.286 160 S C 1.163 175.873 174.600 0.183 0.000 1.299 160 S CA -0.026 58.283 58.200 0.182 0.000 1.067 160 S CB 0.565 63.844 63.200 0.131 0.000 0.864 160 S HN 0.449 nan 8.310 nan 0.000 0.494 161 K N 3.353 123.830 120.400 0.129 0.000 2.361 161 K HA 0.186 4.499 4.320 -0.013 0.000 0.196 161 K C 1.510 178.143 176.600 0.055 0.000 1.039 161 K CA 0.501 56.847 56.287 0.098 0.000 1.001 161 K CB 0.105 32.649 32.500 0.073 0.000 0.795 161 K HN 0.463 nan 8.250 nan 0.000 0.495 162 V N 1.024 120.968 119.914 0.049 0.000 2.599 162 V HA -0.051 4.062 4.120 -0.013 0.000 0.245 162 V C 0.068 176.158 176.094 -0.007 0.000 1.046 162 V CA 0.954 63.269 62.300 0.025 0.000 1.065 162 V CB -0.070 31.777 31.823 0.040 0.000 0.703 162 V HN 0.210 nan 8.190 nan 0.000 0.464 163 D N 1.771 122.176 120.400 0.009 0.000 2.558 163 D HA 0.291 4.924 4.640 -0.013 0.000 0.221 163 D C -0.675 175.486 176.300 -0.231 0.000 1.143 163 D CA 0.432 54.394 54.000 -0.063 0.000 1.010 163 D CB 1.101 41.960 40.800 0.098 0.000 1.068 163 D HN 0.156 nan 8.370 nan 0.000 0.511 164 V N 2.611 122.340 119.914 -0.308 0.000 2.482 164 V HA 0.400 4.513 4.120 -0.013 0.000 0.295 164 V C 0.023 175.891 176.094 -0.378 0.000 1.026 164 V CA -0.707 61.339 62.300 -0.424 0.000 0.856 164 V CB 2.125 33.764 31.823 -0.306 0.000 1.001 164 V HN 0.204 nan 8.190 nan 0.000 0.424 165 I N 3.886 124.212 120.570 -0.405 0.000 2.448 165 I HA 0.433 4.596 4.170 -0.013 0.000 0.281 165 I C 0.326 176.384 176.117 -0.098 0.000 1.027 165 I CA -0.452 60.696 61.300 -0.253 0.000 1.111 165 I CB 1.709 39.483 38.000 -0.377 0.000 1.236 165 I HN 0.572 nan 8.210 nan 0.000 0.452 166 E N 3.764 123.976 120.200 0.019 0.000 2.392 166 E HA 0.342 4.685 4.350 -0.013 0.000 0.256 166 E C 0.936 177.645 176.600 0.182 0.000 1.145 166 E CA 0.199 56.638 56.400 0.065 0.000 0.929 166 E CB 0.636 30.367 29.700 0.051 0.000 0.998 166 E HN 0.900 nan 8.360 nan 0.000 0.442 167 G N 0.671 109.496 108.800 0.042 0.000 2.160 167 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.244 167 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.244 167 G C 0.593 175.513 174.900 0.033 0.000 1.022 167 G CA 0.098 45.153 45.100 -0.075 0.000 0.741 167 G HN 0.701 nan 8.290 nan 0.000 0.508 168 G N -0.398 108.443 108.800 0.069 0.000 3.314 168 G HA2 0.288 4.240 3.960 -0.013 0.000 0.238 168 G HA3 0.288 4.240 3.960 -0.013 0.000 0.238 168 G C 1.216 176.137 174.900 0.034 0.000 1.184 168 G CA 1.069 46.233 45.100 0.107 0.000 0.806 168 G HN 0.695 nan 8.290 nan 0.000 0.536 169 K N -0.091 120.258 120.400 -0.086 0.000 2.077 169 K HA -0.228 4.085 4.320 -0.013 0.000 0.213 169 K C 1.160 177.671 176.600 -0.148 0.000 1.051 169 K CA 1.521 57.680 56.287 -0.213 0.000 0.929 169 K CB -0.213 31.977 32.500 -0.517 0.000 0.715 169 K HN 0.385 nan 8.250 nan 0.000 0.451 170 Y N -0.196 120.176 120.300 0.118 0.000 2.466 170 Y HA 0.336 4.878 4.550 -0.013 0.000 0.272 170 Y C 0.536 176.512 175.900 0.127 0.000 1.169 170 Y CA -0.184 57.992 58.100 0.128 0.000 1.285 170 Y CB -0.003 38.549 38.460 0.153 0.000 1.078 170 Y HN 0.066 nan 8.280 nan 0.000 0.523 171 A N 0.787 123.756 122.820 0.248 0.000 2.401 171 A HA 0.513 4.826 4.320 -0.013 0.000 0.259 171 A C 0.332 177.994 177.584 0.131 0.000 1.103 171 A CA -0.025 52.153 52.037 0.234 0.000 0.789 171 A CB -0.166 18.988 19.000 0.258 0.000 1.035 171 A HN 0.285 nan 8.150 nan 0.000 0.491 172 T N 1.410 116.036 114.554 0.120 0.000 2.934 172 T HA 0.562 4.905 4.350 -0.013 0.000 0.328 172 T C -3.018 171.700 174.700 0.030 0.000 1.068 172 T CA -1.861 60.265 62.100 0.042 0.000 1.018 172 T CB 1.062 69.955 68.868 0.042 0.000 1.009 172 T HN 0.332 nan 8.240 nan 0.000 0.471 173 P HA 0.293 nan 4.420 nan 0.000 0.264 173 P C -0.531 176.728 177.300 -0.069 0.000 1.193 173 P CA -0.373 62.567 63.100 -0.267 0.000 0.763 173 P CB 0.372 31.482 31.700 -0.983 0.000 0.810 174 K N 3.693 124.187 120.400 0.156 0.000 2.354 174 K HA 0.259 4.572 4.320 -0.013 0.000 0.257 174 K C -0.971 175.912 176.600 0.472 0.000 1.062 174 K CA -0.202 56.298 56.287 0.354 0.000 0.971 174 K CB 0.015 32.784 32.500 0.448 0.000 1.305 174 K HN 0.400 nan 8.250 nan 0.000 0.449 175 W N 2.541 124.078 121.300 0.395 0.000 2.210 175 W HA 0.027 4.680 4.660 -0.012 0.000 0.330 175 W C 0.903 177.811 176.519 0.647 0.000 1.334 175 W CA -0.244 57.368 57.345 0.444 0.000 1.227 175 W CB 0.327 29.894 29.460 0.179 0.000 1.178 175 W HN 0.460 nan 8.180 nan 0.000 0.560 176 T N 1.313 116.354 114.554 0.812 0.000 2.860 176 T HA 0.094 4.436 4.350 -0.013 0.000 0.299 176 T C -1.685 173.371 174.700 0.593 0.000 1.045 176 T CA -1.350 61.130 62.100 0.633 0.000 1.071 176 T CB 0.977 70.136 68.868 0.485 0.000 0.985 176 T HN 0.182 nan 8.240 nan 0.000 0.537 177 P HA -0.105 nan 4.420 nan 0.000 0.218 177 P C 0.988 178.430 177.300 0.237 0.000 1.146 177 P CA 1.094 64.292 63.100 0.163 0.000 0.813 177 P CB -0.133 31.574 31.700 0.013 0.000 0.778 178 D N -2.078 118.464 120.400 0.237 0.000 2.363 178 D HA -0.018 4.615 4.640 -0.013 0.000 0.226 178 D C 0.399 176.831 176.300 0.219 0.000 1.020 178 D CA 0.284 54.398 54.000 0.190 0.000 0.892 178 D CB -0.890 39.998 40.800 0.146 0.000 0.900 178 D HN -0.099 nan 8.370 nan 0.000 0.531 179 S N -0.866 115.028 115.700 0.323 0.000 3.445 179 S HA -0.224 4.239 4.470 -0.013 0.000 0.319 179 S C 0.956 175.761 174.600 0.341 0.000 1.209 179 S CA 0.980 59.346 58.200 0.276 0.000 0.934 179 S CB -1.420 61.792 63.200 0.021 0.000 0.999 179 S HN 0.551 nan 8.310 nan 0.000 0.582 180 K N 0.449 121.056 120.400 0.346 0.000 2.393 180 K HA 0.335 4.647 4.320 -0.013 0.000 0.193 180 K C 1.156 177.880 176.600 0.207 0.000 1.026 180 K CA 0.655 57.089 56.287 0.246 0.000 1.064 180 K CB 0.644 33.244 32.500 0.165 0.000 0.833 180 K HN 0.554 nan 8.250 nan 0.000 0.521 181 G N 0.990 109.960 108.800 0.283 0.000 2.320 181 G HA2 0.373 4.325 3.960 -0.013 0.000 0.296 181 G HA3 0.373 4.325 3.960 -0.013 0.000 0.296 181 G C -1.957 172.731 174.900 -0.354 0.000 1.306 181 G CA -1.012 43.906 45.100 -0.304 0.000 0.836 181 G HN 0.084 nan 8.290 nan 0.000 0.517 182 F N -1.817 117.575 119.950 -0.930 0.000 2.619 182 F HA 0.792 5.312 4.527 -0.013 0.000 0.308 182 F C -1.301 174.200 175.800 -0.498 0.000 1.097 182 F CA -2.082 55.554 58.000 -0.606 0.000 0.953 182 F CB 0.868 39.342 39.000 -0.877 0.000 1.287 182 F HN 0.519 nan 8.300 nan 0.000 0.446 183 Y N 2.125 122.611 120.300 0.309 0.000 2.336 183 Y HA 0.489 5.031 4.550 -0.013 0.000 0.331 183 Y C -0.190 175.985 175.900 0.458 0.000 1.211 183 Y CA -0.004 58.319 58.100 0.370 0.000 1.346 183 Y CB 0.797 39.471 38.460 0.357 0.000 1.271 183 Y HN 0.689 nan 8.280 nan 0.000 0.538 184 Y N -1.823 118.698 120.300 0.369 0.000 2.677 184 Y HA 0.635 5.178 4.550 -0.013 0.000 0.334 184 Y C -1.735 174.335 175.900 0.284 0.000 1.196 184 Y CA -2.045 56.227 58.100 0.288 0.000 1.059 184 Y CB 0.855 39.480 38.460 0.276 0.000 1.315 184 Y HN 0.362 nan 8.280 nan 0.000 0.455 185 E N 1.584 121.948 120.200 0.274 0.000 2.167 185 E HA 0.353 4.695 4.350 -0.013 0.000 0.284 185 E C -1.787 175.049 176.600 0.393 0.000 1.016 185 E CA -0.096 56.451 56.400 0.244 0.000 0.817 185 E CB 0.949 30.814 29.700 0.276 0.000 1.080 185 E HN 0.647 nan 8.360 nan 0.000 0.397 186 W N 4.610 125.963 121.300 0.088 0.000 2.819 186 W HA 0.534 5.187 4.660 -0.012 0.000 0.337 186 W C -1.745 174.867 176.519 0.155 0.000 1.077 186 W CA -0.820 56.617 57.345 0.154 0.000 1.226 186 W CB 0.966 30.459 29.460 0.055 0.000 1.419 186 W HN 0.426 nan 8.180 nan 0.000 0.502 187 L N 7.918 128.780 121.223 -0.601 0.000 2.329 187 L HA 0.523 4.855 4.340 -0.013 0.000 0.279 187 L C -1.735 174.286 176.870 -1.416 0.000 1.014 187 L CA -2.133 52.294 54.840 -0.689 0.000 0.814 187 L CB 1.893 43.762 42.059 -0.316 0.000 1.257 187 L HN 0.232 nan 8.230 nan 0.000 0.424 188 P HA 0.085 nan 4.420 nan 0.000 0.274 188 P C -0.723 176.297 177.300 -0.467 0.000 1.231 188 P CA -0.308 62.215 63.100 -0.960 0.000 0.790 188 P CB 0.863 32.290 31.700 -0.455 0.000 0.951 189 T N 2.191 116.603 114.554 -0.237 0.000 2.910 189 T HA 0.230 4.572 4.350 -0.013 0.000 0.323 189 T C -0.517 174.121 174.700 -0.104 0.000 1.091 189 T CA 0.138 62.154 62.100 -0.140 0.000 0.960 189 T CB -0.449 68.385 68.868 -0.056 0.000 1.024 189 T HN 0.360 nan 8.240 nan 0.000 0.509 190 D N 4.254 124.563 120.400 -0.151 0.000 2.505 190 D HA 0.293 4.926 4.640 -0.013 0.000 0.250 190 D C -1.601 174.620 176.300 -0.132 0.000 1.164 190 D CA -2.353 51.567 54.000 -0.133 0.000 0.870 190 D CB 2.196 42.884 40.800 -0.187 0.000 1.160 190 D HN 0.118 nan 8.370 nan 0.000 0.549 191 P HA -0.072 nan 4.420 nan 0.000 0.230 191 P C 0.878 178.129 177.300 -0.081 0.000 1.158 191 P CA 0.482 63.538 63.100 -0.074 0.000 0.769 191 P CB 0.185 31.857 31.700 -0.047 0.000 0.807 192 S N -1.209 114.435 115.700 -0.093 0.000 2.593 192 S HA 0.098 4.560 4.470 -0.013 0.000 0.217 192 S C 0.863 175.393 174.600 -0.118 0.000 0.966 192 S CA -0.351 57.797 58.200 -0.087 0.000 0.914 192 S CB -0.852 62.307 63.200 -0.068 0.000 0.776 192 S HN 0.044 nan 8.310 nan 0.000 0.523 193 I N 2.612 123.075 120.570 -0.178 0.000 2.352 193 I HA 0.225 4.387 4.170 -0.013 0.000 0.290 193 I C 0.162 176.193 176.117 -0.144 0.000 1.036 193 I CA -0.596 60.568 61.300 -0.227 0.000 1.336 193 I CB 0.971 38.709 38.000 -0.436 0.000 1.407 193 I HN 0.014 nan 8.210 nan 0.000 0.497 194 K N 4.261 124.602 120.400 -0.099 0.000 2.382 194 K HA 0.085 4.397 4.320 -0.013 0.000 0.275 194 K C 1.018 177.573 176.600 -0.075 0.000 1.009 194 K CA -0.376 55.862 56.287 -0.082 0.000 0.970 194 K CB 1.260 33.715 32.500 -0.075 0.000 0.934 194 K HN 0.408 nan 8.250 nan 0.000 0.479 195 V N 2.652 122.523 119.914 -0.071 0.000 2.332 195 V HA -0.291 3.821 4.120 -0.013 0.000 0.248 195 V C 2.025 178.091 176.094 -0.046 0.000 1.055 195 V CA 2.314 64.583 62.300 -0.051 0.000 1.038 195 V CB -0.627 31.177 31.823 -0.031 0.000 0.651 195 V HN 0.963 nan 8.190 nan 0.000 0.450 196 D N -0.586 119.771 120.400 -0.072 0.000 2.264 196 D HA -0.197 4.436 4.640 -0.013 0.000 0.208 196 D C 1.634 177.907 176.300 -0.046 0.000 0.966 196 D CA 0.965 54.920 54.000 -0.075 0.000 0.864 196 D CB -0.142 40.585 40.800 -0.122 0.000 0.933 196 D HN 0.430 nan 8.370 nan 0.000 0.499 197 E N 0.528 120.719 120.200 -0.015 0.000 2.400 197 E HA 0.014 4.356 4.350 -0.013 0.000 0.195 197 E C 2.079 178.762 176.600 0.139 0.000 1.012 197 E CA -0.156 56.276 56.400 0.053 0.000 0.875 197 E CB 0.050 29.807 29.700 0.096 0.000 0.859 197 E HN 0.367 nan 8.360 nan 0.000 0.498 198 R N 1.078 121.622 120.500 0.073 0.000 2.117 198 R HA -0.129 4.203 4.340 -0.013 0.000 0.243 198 R C -0.771 175.630 176.300 0.167 0.000 1.143 198 R CA 1.400 57.559 56.100 0.098 0.000 0.968 198 R CB -0.762 29.534 30.300 -0.006 0.000 0.863 198 R HN 0.066 nan 8.270 nan 0.000 0.444 199 P HA -0.073 nan 4.420 nan 0.000 0.223 199 P C 0.645 177.905 177.300 -0.066 0.000 1.144 199 P CA 1.519 64.630 63.100 0.017 0.000 0.783 199 P CB -0.178 31.431 31.700 -0.152 0.000 0.771 200 G N -2.653 106.125 108.800 -0.037 0.000 2.920 200 G HA2 -0.146 3.806 3.960 -0.013 0.000 0.208 200 G HA3 -0.146 3.806 3.960 -0.013 0.000 0.208 200 G C 0.491 175.222 174.900 -0.281 0.000 1.159 200 G CA 0.141 45.135 45.100 -0.177 0.000 0.784 200 G HN 0.267 nan 8.290 nan 0.000 0.535 201 Y N 0.488 120.758 120.300 -0.050 0.000 2.467 201 Y HA 0.214 4.756 4.550 -0.013 0.000 0.250 201 Y C 1.301 177.188 175.900 -0.022 0.000 1.155 201 Y CA -0.533 57.542 58.100 -0.042 0.000 1.249 201 Y CB 0.217 38.633 38.460 -0.073 0.000 1.146 201 Y HN -0.070 nan 8.280 nan 0.000 0.524 202 T N 1.440 116.054 114.554 0.101 0.000 2.933 202 T HA 0.122 4.465 4.350 -0.013 0.000 0.306 202 T C 0.297 175.066 174.700 0.115 0.000 1.045 202 T CA 0.678 62.849 62.100 0.118 0.000 1.143 202 T CB 0.463 69.383 68.868 0.087 0.000 1.003 202 T HN 0.057 nan 8.240 nan 0.000 0.540 203 T N 3.606 118.269 114.554 0.182 0.000 2.893 203 T HA 0.502 4.845 4.350 -0.013 0.000 0.291 203 T C -0.257 174.540 174.700 0.161 0.000 1.028 203 T CA -0.799 61.420 62.100 0.199 0.000 0.995 203 T CB 1.092 70.143 68.868 0.306 0.000 1.051 203 T HN 0.309 nan 8.240 nan 0.000 0.470 204 I N 2.971 123.618 120.570 0.129 0.000 2.342 204 I HA 0.443 4.606 4.170 -0.013 0.000 0.291 204 I C 0.649 176.790 176.117 0.040 0.000 1.010 204 I CA -0.354 60.998 61.300 0.087 0.000 1.308 204 I CB 0.633 38.721 38.000 0.147 0.000 1.400 204 I HN 0.460 nan 8.210 nan 0.000 0.488 205 R N 4.558 124.938 120.500 -0.200 0.000 2.919 205 R HA 0.497 4.829 4.340 -0.013 0.000 0.260 205 R C -1.502 174.728 176.300 -0.116 0.000 1.067 205 R CA -0.950 55.002 56.100 -0.247 0.000 1.003 205 R CB 2.574 32.563 30.300 -0.518 0.000 1.192 205 R HN 0.447 nan 8.270 nan 0.000 0.488 206 Y N 0.669 120.890 120.300 -0.132 0.000 2.350 206 Y HA 0.251 4.794 4.550 -0.013 0.000 0.338 206 Y C -0.899 174.919 175.900 -0.135 0.000 0.961 206 Y CA -0.814 57.161 58.100 -0.209 0.000 1.100 206 Y CB 1.030 39.248 38.460 -0.403 0.000 1.179 206 Y HN 0.566 nan 8.280 nan 0.000 0.454 207 H N 3.631 122.170 119.070 -0.885 0.000 2.504 207 H HA 0.428 4.976 4.556 -0.012 0.000 0.322 207 H C -0.848 173.852 175.328 -1.046 0.000 1.055 207 H CA -0.402 55.131 56.048 -0.859 0.000 1.231 207 H CB 1.042 30.127 29.762 -1.129 0.000 1.417 207 H HN 0.659 nan 8.280 nan 0.000 0.472 208 T N 6.969 120.929 114.554 -0.990 0.000 2.749 208 T HA 0.209 4.552 4.350 -0.013 0.000 0.295 208 T C 0.534 174.691 174.700 -0.905 0.000 0.936 208 T CA -0.648 61.058 62.100 -0.658 0.000 1.060 208 T CB 0.163 68.890 68.868 -0.235 0.000 0.904 208 T HN 0.467 nan 8.240 nan 0.000 0.500 209 L N 2.869 123.767 121.223 -0.542 0.000 2.525 209 L HA 0.260 4.593 4.340 -0.013 0.000 0.278 209 L C 1.609 178.380 176.870 -0.165 0.000 1.218 209 L CA 0.543 55.217 54.840 -0.276 0.000 0.878 209 L CB 0.040 42.108 42.059 0.015 0.000 1.127 209 L HN 1.064 nan 8.230 nan 0.000 0.492 210 G N 1.520 110.280 108.800 -0.066 0.000 2.176 210 G HA2 -0.256 3.697 3.960 -0.013 0.000 0.253 210 G HA3 -0.256 3.697 3.960 -0.013 0.000 0.253 210 G C 0.238 175.117 174.900 -0.034 0.000 0.979 210 G CA 0.255 45.343 45.100 -0.020 0.000 0.641 210 G HN 0.797 nan 8.290 nan 0.000 0.530 211 T N -1.635 112.871 114.554 -0.079 0.000 2.950 211 T HA 0.676 5.019 4.350 -0.013 0.000 0.288 211 T C -0.190 174.535 174.700 0.041 0.000 1.035 211 T CA -0.445 61.627 62.100 -0.047 0.000 1.028 211 T CB 2.301 71.105 68.868 -0.106 0.000 1.109 211 T HN 0.175 nan 8.240 nan 0.000 0.514 212 E N 2.411 122.621 120.200 0.016 0.000 2.376 212 E HA 0.201 4.544 4.350 -0.013 0.000 0.266 212 E C -1.773 174.837 176.600 0.016 0.000 1.009 212 E CA -1.638 54.770 56.400 0.013 0.000 0.902 212 E CB 0.568 30.261 29.700 -0.011 0.000 0.972 212 E HN 0.432 nan 8.360 nan 0.000 0.439 213 P HA -0.196 nan 4.420 nan 0.000 0.221 213 P C 1.036 178.251 177.300 -0.143 0.000 1.145 213 P CA 1.119 64.148 63.100 -0.118 0.000 0.795 213 P CB 0.172 31.703 31.700 -0.282 0.000 0.775 214 S N -0.227 115.411 115.700 -0.103 0.000 2.442 214 S HA -0.141 4.321 4.470 -0.013 0.000 0.236 214 S C 1.571 176.118 174.600 -0.088 0.000 1.007 214 S CA 1.015 59.156 58.200 -0.099 0.000 0.965 214 S CB -0.872 62.299 63.200 -0.049 0.000 0.773 214 S HN 0.226 nan 8.310 nan 0.000 0.504 215 K N 1.007 121.368 120.400 -0.064 0.000 2.444 215 K HA 0.159 4.471 4.320 -0.013 0.000 0.193 215 K C -0.526 176.041 176.600 -0.056 0.000 1.024 215 K CA 0.026 56.282 56.287 -0.052 0.000 1.077 215 K CB -0.096 32.381 32.500 -0.039 0.000 0.833 215 K HN 0.354 nan 8.250 nan 0.000 0.517 216 D N 2.688 123.045 120.400 -0.072 0.000 2.488 216 D HA -0.056 4.577 4.640 -0.013 0.000 0.238 216 D C 0.303 176.566 176.300 -0.062 0.000 1.138 216 D CA 0.580 54.546 54.000 -0.057 0.000 0.873 216 D CB 0.816 41.566 40.800 -0.083 0.000 1.183 216 D HN 0.166 nan 8.370 nan 0.000 0.458 217 T N -1.541 113.008 114.554 -0.009 0.000 2.907 217 T HA 0.276 4.618 4.350 -0.013 0.000 0.298 217 T C 0.273 174.976 174.700 0.005 0.000 1.017 217 T CA -0.990 61.110 62.100 -0.001 0.000 1.118 217 T CB 0.738 69.614 68.868 0.013 0.000 0.948 217 T HN 0.030 nan 8.240 nan 0.000 0.531 218 V N 5.016 124.936 119.914 0.010 0.000 2.387 218 V HA 0.079 4.191 4.120 -0.013 0.000 0.260 218 V C 1.361 177.511 176.094 0.092 0.000 1.054 218 V CA -0.328 61.998 62.300 0.043 0.000 0.967 218 V CB 0.427 32.275 31.823 0.042 0.000 1.036 218 V HN 0.949 nan 8.190 nan 0.000 0.481 219 V N 3.697 123.707 119.914 0.160 0.000 2.446 219 V HA 0.044 4.156 4.120 -0.013 0.000 0.244 219 V C 0.754 177.062 176.094 0.356 0.000 1.039 219 V CA 1.232 63.693 62.300 0.269 0.000 1.045 219 V CB -0.291 31.764 31.823 0.388 0.000 0.681 219 V HN 0.906 nan 8.190 nan 0.000 0.459 220 H N 0.168 119.326 119.070 0.147 0.000 2.966 220 H HA 0.383 4.932 4.556 -0.013 0.000 0.347 220 H C -0.650 174.679 175.328 0.000 0.000 1.048 220 H CA -0.554 55.518 56.048 0.041 0.000 1.295 220 H CB 1.720 31.386 29.762 -0.160 0.000 1.744 220 H HN 0.369 nan 8.280 nan 0.000 0.513 221 E N 2.642 122.803 120.200 -0.065 0.000 2.391 221 E HA 0.136 4.478 4.350 -0.013 0.000 0.255 221 E C 0.526 177.192 176.600 0.110 0.000 1.187 221 E CA -0.782 55.630 56.400 0.021 0.000 0.941 221 E CB 1.427 31.087 29.700 -0.068 0.000 1.010 221 E HN 0.527 nan 8.360 nan 0.000 0.458 222 R N -0.367 120.162 120.500 0.048 0.000 2.774 222 R HA 0.046 4.378 4.340 -0.013 0.000 0.269 222 R C 0.858 177.130 176.300 -0.047 0.000 1.068 222 R CA 0.418 56.516 56.100 -0.003 0.000 1.180 222 R CB 0.116 30.369 30.300 -0.079 0.000 1.077 222 R HN 0.618 nan 8.270 nan 0.000 0.513 223 T N -2.330 112.175 114.554 -0.082 0.000 3.043 223 T HA 0.118 4.460 4.350 -0.013 0.000 0.263 223 T C 1.506 176.116 174.700 -0.150 0.000 1.094 223 T CA 0.425 62.468 62.100 -0.094 0.000 1.127 223 T CB -0.324 68.489 68.868 -0.091 0.000 0.905 223 T HN 0.990 nan 8.240 nan 0.000 0.490 224 G N 1.344 109.995 108.800 -0.249 0.000 2.155 224 G HA2 -0.225 3.728 3.960 -0.013 0.000 0.257 224 G HA3 -0.225 3.728 3.960 -0.013 0.000 0.257 224 G C -0.242 174.516 174.900 -0.237 0.000 0.983 224 G CA 0.282 45.184 45.100 -0.330 0.000 0.676 224 G HN 0.767 nan 8.290 nan 0.000 0.528 225 D N -0.249 120.038 120.400 -0.189 0.000 2.469 225 D HA 0.461 5.093 4.640 -0.013 0.000 0.251 225 D C -1.165 175.042 176.300 -0.155 0.000 1.173 225 D CA -2.038 51.880 54.000 -0.137 0.000 0.882 225 D CB 1.839 42.580 40.800 -0.100 0.000 1.129 225 D HN 0.075 nan 8.370 nan 0.000 0.549 226 P HA -0.008 nan 4.420 nan 0.000 0.245 226 P C 0.854 178.034 177.300 -0.200 0.000 1.212 226 P CA 0.470 63.475 63.100 -0.158 0.000 0.774 226 P CB -0.082 31.561 31.700 -0.094 0.000 0.999 227 T N -3.361 111.104 114.554 -0.148 0.000 3.144 227 T HA 0.108 4.450 4.350 -0.013 0.000 0.249 227 T C 0.713 175.313 174.700 -0.166 0.000 1.089 227 T CA -0.028 62.002 62.100 -0.117 0.000 0.989 227 T CB -0.933 67.925 68.868 -0.016 0.000 0.992 227 T HN 0.180 nan 8.240 nan 0.000 0.540 228 T N -0.819 113.574 114.554 -0.268 0.000 2.926 228 T HA 0.749 5.092 4.350 -0.013 0.000 0.289 228 T C -0.949 173.426 174.700 -0.541 0.000 1.054 228 T CA -0.968 60.974 62.100 -0.263 0.000 1.015 228 T CB 1.389 70.176 68.868 -0.135 0.000 1.167 228 T HN 0.095 nan 8.240 nan 0.000 0.526 229 F N 0.189 120.014 119.950 -0.208 0.000 2.522 229 F HA 0.727 5.247 4.527 -0.012 0.000 0.324 229 F C -0.408 175.273 175.800 -0.199 0.000 1.077 229 F CA -1.309 56.523 58.000 -0.280 0.000 0.944 229 F CB 1.876 40.671 39.000 -0.342 0.000 1.175 229 F HN 0.474 nan 8.300 nan 0.000 0.468 230 L N 2.661 123.878 121.223 -0.010 0.000 2.333 230 L HA 0.533 4.865 4.340 -0.013 0.000 0.280 230 L C -0.943 175.935 176.870 0.013 0.000 1.004 230 L CA -0.119 54.704 54.840 -0.029 0.000 0.820 230 L CB 1.464 43.481 42.059 -0.069 0.000 1.247 230 L HN 0.703 nan 8.230 nan 0.000 0.416 231 Q N 2.274 122.102 119.800 0.046 0.000 2.359 231 Q HA 0.709 5.041 4.340 -0.013 0.000 0.274 231 Q C -1.342 174.763 176.000 0.176 0.000 1.074 231 Q CA -0.649 55.213 55.803 0.098 0.000 0.810 231 Q CB 2.193 30.959 28.738 0.047 0.000 1.342 231 Q HN 0.789 nan 8.270 nan 0.000 0.427 232 S N 1.559 117.365 115.700 0.178 0.000 2.664 232 S HA 0.765 5.228 4.470 -0.013 0.000 0.304 232 S C -0.971 173.784 174.600 0.259 0.000 1.099 232 S CA -0.598 57.719 58.200 0.194 0.000 1.003 232 S CB 2.138 65.422 63.200 0.140 0.000 1.092 232 S HN 0.639 nan 8.310 nan 0.000 0.525 233 D N -0.719 119.849 120.400 0.280 0.000 2.599 233 D HA 0.655 5.287 4.640 -0.013 0.000 0.252 233 D C -1.998 174.486 176.300 0.307 0.000 1.232 233 D CA -0.478 53.710 54.000 0.314 0.000 0.819 233 D CB 1.991 43.008 40.800 0.362 0.000 1.401 233 D HN 0.550 nan 8.370 nan 0.000 0.429 234 L N 1.442 122.862 121.223 0.329 0.000 2.436 234 L HA 0.557 4.889 4.340 -0.013 0.000 0.268 234 L C -0.374 176.715 176.870 0.365 0.000 0.974 234 L CA -0.396 54.620 54.840 0.293 0.000 0.826 234 L CB 1.777 44.013 42.059 0.295 0.000 1.291 234 L HN 0.485 nan 8.230 nan 0.000 0.406 235 S N 3.723 119.645 115.700 0.369 0.000 2.584 235 S HA 0.289 4.752 4.470 -0.013 0.000 0.270 235 S C 1.189 175.949 174.600 0.267 0.000 1.346 235 S CA -0.452 57.978 58.200 0.384 0.000 1.018 235 S CB 0.906 64.395 63.200 0.481 0.000 0.899 235 S HN 0.696 nan 8.310 nan 0.000 0.542 236 R N 1.664 122.306 120.500 0.237 0.000 2.103 236 R HA -0.135 4.198 4.340 -0.013 0.000 0.242 236 R C 1.428 177.703 176.300 -0.041 0.000 1.142 236 R CA 2.026 58.138 56.100 0.019 0.000 0.960 236 R CB -1.292 29.098 30.300 0.150 0.000 0.858 236 R HN 0.969 nan 8.270 nan 0.000 0.439 237 D N -1.523 118.922 120.400 0.074 0.000 2.363 237 D HA 0.031 4.664 4.640 -0.013 0.000 0.226 237 D C 1.115 177.421 176.300 0.010 0.000 1.020 237 D CA 0.845 54.849 54.000 0.006 0.000 0.892 237 D CB -0.205 40.587 40.800 -0.012 0.000 0.900 237 D HN 0.307 nan 8.370 nan 0.000 0.531 238 G N 0.464 109.302 108.800 0.063 0.000 2.189 238 G HA2 -0.355 3.598 3.960 -0.013 0.000 0.267 238 G HA3 -0.355 3.598 3.960 -0.013 0.000 0.267 238 G C 1.202 176.104 174.900 0.003 0.000 0.975 238 G CA 0.516 45.666 45.100 0.084 0.000 0.644 238 G HN 0.342 nan 8.290 nan 0.000 0.537 239 K N -0.816 119.533 120.400 -0.085 0.000 2.356 239 K HA 0.216 4.528 4.320 -0.013 0.000 0.195 239 K C -0.074 176.182 176.600 -0.573 0.000 1.037 239 K CA 0.494 56.563 56.287 -0.362 0.000 1.014 239 K CB 0.315 32.490 32.500 -0.541 0.000 0.815 239 K HN 0.527 nan 8.250 nan 0.000 0.507 240 Y N 0.328 120.652 120.300 0.040 0.000 2.329 240 Y HA 0.329 4.871 4.550 -0.013 0.000 0.328 240 Y C -0.490 175.248 175.900 -0.270 0.000 0.992 240 Y CA -1.350 56.693 58.100 -0.094 0.000 1.151 240 Y CB 1.388 39.790 38.460 -0.096 0.000 1.150 240 Y HN -0.225 nan 8.280 nan 0.000 0.450 241 L N 4.680 125.784 121.223 -0.197 0.000 2.282 241 L HA 0.686 5.018 4.340 -0.013 0.000 0.288 241 L C -1.713 174.978 176.870 -0.299 0.000 1.033 241 L CA -0.493 54.216 54.840 -0.219 0.000 0.807 241 L CB 0.146 42.090 42.059 -0.192 0.000 1.209 241 L HN 0.378 nan 8.230 nan 0.000 0.423 242 F N 4.303 124.298 119.950 0.074 0.000 2.480 242 F HA 0.690 5.210 4.527 -0.013 0.000 0.329 242 F C -0.173 175.563 175.800 -0.106 0.000 1.091 242 F CA -0.767 57.210 58.000 -0.039 0.000 0.972 242 F CB 2.085 40.923 39.000 -0.270 0.000 1.150 242 F HN 0.103 nan 8.300 nan 0.000 0.467 243 V N 3.236 123.132 119.914 -0.030 0.000 2.531 243 V HA 0.374 4.486 4.120 -0.013 0.000 0.301 243 V C -1.182 174.786 176.094 -0.210 0.000 1.034 243 V CA -1.098 61.088 62.300 -0.191 0.000 0.865 243 V CB 1.557 33.056 31.823 -0.540 0.000 0.995 243 V HN 0.532 nan 8.190 nan 0.000 0.424 244 Y N 4.427 124.705 120.300 -0.036 0.000 2.330 244 Y HA 0.610 5.152 4.550 -0.013 0.000 0.336 244 Y C 0.300 176.170 175.900 -0.050 0.000 1.036 244 Y CA -0.675 57.418 58.100 -0.011 0.000 1.125 244 Y CB 1.581 40.024 38.460 -0.029 0.000 1.194 244 Y HN 0.444 nan 8.280 nan 0.000 0.469 245 I N 5.395 126.053 120.570 0.147 0.000 2.330 245 I HA 0.233 4.395 4.170 -0.013 0.000 0.286 245 I C -0.867 175.310 176.117 0.100 0.000 1.025 245 I CA -0.329 61.019 61.300 0.080 0.000 1.197 245 I CB 0.534 38.581 38.000 0.078 0.000 1.358 245 I HN 0.388 nan 8.210 nan 0.000 0.467 246 L N 7.133 128.397 121.223 0.070 0.000 2.260 246 L HA 0.436 4.768 4.340 -0.013 0.000 0.289 246 L C 0.425 177.324 176.870 0.048 0.000 1.057 246 L CA -0.459 54.404 54.840 0.038 0.000 0.811 246 L CB 0.482 42.519 42.059 -0.037 0.000 1.184 246 L HN 0.505 nan 8.230 nan 0.000 0.429 247 R N 3.294 123.825 120.500 0.053 0.000 2.565 247 R HA 0.383 4.716 4.340 -0.013 0.000 0.286 247 R C 0.798 177.163 176.300 0.108 0.000 1.256 247 R CA 0.208 56.350 56.100 0.070 0.000 1.238 247 R CB 0.831 31.177 30.300 0.077 0.000 1.153 247 R HN 0.957 nan 8.270 nan 0.000 0.553 248 G N 2.064 110.938 108.800 0.123 0.000 2.574 248 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.286 248 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.286 248 G C 0.184 175.072 174.900 -0.021 0.000 1.212 248 G CA 0.036 45.291 45.100 0.257 0.000 0.979 248 G HN 0.700 nan 8.290 nan 0.000 0.557 249 W N 0.751 122.192 121.300 0.235 0.000 2.966 249 W HA 0.468 5.120 4.660 -0.013 0.000 0.406 249 W C 1.573 178.216 176.519 0.205 0.000 1.027 249 W CA 0.562 58.015 57.345 0.180 0.000 1.930 249 W CB 0.331 29.881 29.460 0.150 0.000 1.144 249 W HN 0.411 nan 8.180 nan 0.000 0.626 250 S N -0.354 115.539 115.700 0.322 0.000 2.593 250 S HA 0.026 4.489 4.470 -0.013 0.000 0.235 250 S C 0.200 174.884 174.600 0.141 0.000 1.059 250 S CA 0.061 58.405 58.200 0.240 0.000 0.953 250 S CB 1.053 64.356 63.200 0.171 0.000 0.897 250 S HN 0.344 nan 8.310 nan 0.000 0.507 251 E N 1.759 122.033 120.200 0.124 0.000 2.390 251 E HA 0.515 4.857 4.350 -0.013 0.000 0.280 251 E C -1.753 174.921 176.600 0.124 0.000 0.992 251 E CA -1.072 55.401 56.400 0.121 0.000 0.790 251 E CB 1.407 31.179 29.700 0.119 0.000 1.248 251 E HN 0.180 nan 8.360 nan 0.000 0.447 252 N N 1.475 120.284 118.700 0.181 0.000 2.708 252 N HA 0.285 5.018 4.740 -0.013 0.000 0.257 252 N C -1.547 174.091 175.510 0.213 0.000 1.373 252 N CA -0.629 52.531 53.050 0.183 0.000 0.843 252 N CB 1.944 40.536 38.487 0.175 0.000 1.503 252 N HN 0.428 nan 8.380 nan 0.000 0.504 253 D N 0.048 120.542 120.400 0.157 0.000 2.268 253 D HA 0.568 5.201 4.640 -0.013 0.000 0.249 253 D C -0.491 175.837 176.300 0.046 0.000 1.008 253 D CA -0.308 53.728 54.000 0.060 0.000 0.939 253 D CB 2.385 43.240 40.800 0.092 0.000 1.170 253 D HN 0.283 nan 8.370 nan 0.000 0.468 254 V N 1.697 121.525 119.914 -0.144 0.000 2.577 254 V HA 0.324 4.436 4.120 -0.013 0.000 0.303 254 V C -1.125 174.831 176.094 -0.229 0.000 1.042 254 V CA -0.776 61.422 62.300 -0.170 0.000 0.872 254 V CB 0.968 32.681 31.823 -0.182 0.000 0.998 254 V HN 0.401 nan 8.190 nan 0.000 0.423 255 Y N 3.991 124.289 120.300 -0.002 0.000 2.487 255 Y HA 0.809 5.351 4.550 -0.013 0.000 0.337 255 Y C -0.052 176.048 175.900 0.332 0.000 1.076 255 Y CA -0.543 57.638 58.100 0.135 0.000 1.115 255 Y CB 2.033 40.466 38.460 -0.046 0.000 1.235 255 Y HN 0.775 nan 8.280 nan 0.000 0.468 256 W N 1.676 123.184 121.300 0.347 0.000 3.074 256 W HA 0.709 5.362 4.660 -0.013 0.000 0.332 256 W C -2.131 174.487 176.519 0.165 0.000 1.253 256 W CA -1.321 56.115 57.345 0.151 0.000 1.180 256 W CB 1.675 31.035 29.460 -0.166 0.000 1.445 256 W HN 0.644 nan 8.180 nan 0.000 0.573 257 K N 0.837 121.247 120.400 0.016 0.000 2.578 257 K HA 0.612 4.925 4.320 -0.013 0.000 0.287 257 K C -1.130 175.441 176.600 -0.049 0.000 1.010 257 K CA -1.149 54.954 56.287 -0.307 0.000 0.889 257 K CB 2.044 34.188 32.500 -0.594 0.000 1.514 257 K HN 0.528 nan 8.250 nan 0.000 0.424 258 R N 1.032 121.466 120.500 -0.111 0.000 2.298 258 R HA 0.262 4.594 4.340 -0.013 0.000 0.310 258 R C -2.397 173.803 176.300 -0.167 0.000 1.068 258 R CA -1.832 54.197 56.100 -0.118 0.000 0.957 258 R CB 0.515 30.744 30.300 -0.118 0.000 1.003 258 R HN 0.386 nan 8.270 nan 0.000 0.454 259 P HA -0.079 nan 4.420 nan 0.000 0.262 259 P C 0.714 177.942 177.300 -0.120 0.000 1.182 259 P CA 1.047 64.085 63.100 -0.104 0.000 0.761 259 P CB 0.679 32.369 31.700 -0.018 0.000 0.795 260 G N 1.915 110.635 108.800 -0.133 0.000 2.279 260 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.223 260 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.223 260 G C 0.110 174.923 174.900 -0.146 0.000 1.015 260 G CA -0.387 44.638 45.100 -0.126 0.000 0.621 260 G HN 0.542 nan 8.290 nan 0.000 0.506 261 E N 0.611 120.701 120.200 -0.185 0.000 2.415 261 E HA 0.350 4.692 4.350 -0.013 0.000 0.262 261 E C 1.169 177.634 176.600 -0.225 0.000 1.038 261 E CA 0.134 56.411 56.400 -0.205 0.000 0.921 261 E CB 0.896 30.445 29.700 -0.252 0.000 0.950 261 E HN 0.323 nan 8.360 nan 0.000 0.438 262 K N 1.016 121.306 120.400 -0.184 0.000 2.062 262 K HA -0.060 4.253 4.320 -0.013 0.000 0.205 262 K C -0.035 176.451 176.600 -0.189 0.000 1.051 262 K CA 0.978 57.169 56.287 -0.159 0.000 0.941 262 K CB 0.363 32.796 32.500 -0.112 0.000 0.719 262 K HN 0.420 nan 8.250 nan 0.000 0.440 263 D N -1.092 119.183 120.400 -0.208 0.000 2.342 263 D HA 0.166 4.799 4.640 -0.013 0.000 0.243 263 D C -0.634 175.503 176.300 -0.271 0.000 1.019 263 D CA -0.514 53.383 54.000 -0.170 0.000 0.864 263 D CB 1.199 41.942 40.800 -0.095 0.000 1.315 263 D HN -0.147 nan 8.370 nan 0.000 0.468 264 F N 0.879 120.766 119.950 -0.104 0.000 2.459 264 F HA 0.210 4.730 4.527 -0.012 0.000 0.346 264 F C 1.404 177.157 175.800 -0.079 0.000 1.128 264 F CA -0.000 57.953 58.000 -0.078 0.000 1.268 264 F CB 0.670 39.691 39.000 0.035 0.000 1.161 264 F HN -0.099 nan 8.300 nan 0.000 0.583 265 R N 2.381 122.849 120.500 -0.052 0.000 2.428 265 R HA 0.483 4.815 4.340 -0.013 0.000 0.294 265 R C -1.215 175.128 176.300 0.072 0.000 1.000 265 R CA -1.130 54.881 56.100 -0.149 0.000 0.960 265 R CB 1.066 30.978 30.300 -0.647 0.000 1.076 265 R HN 0.433 nan 8.270 nan 0.000 0.475 266 L N 3.910 125.171 121.223 0.063 0.000 2.369 266 L HA 0.081 4.413 4.340 -0.013 0.000 0.279 266 L C 0.486 177.378 176.870 0.037 0.000 1.108 266 L CA 0.131 54.876 54.840 -0.157 0.000 0.852 266 L CB 0.730 42.679 42.059 -0.183 0.000 1.169 266 L HN 0.728 nan 8.230 nan 0.000 0.452 267 L N 5.957 127.246 121.223 0.110 0.000 2.049 267 L HA 0.255 4.588 4.340 -0.013 0.000 0.203 267 L C 0.254 177.160 176.870 0.061 0.000 1.074 267 L CA 1.401 56.384 54.840 0.238 0.000 0.749 267 L CB 0.295 42.496 42.059 0.236 0.000 0.907 267 L HN 0.467 nan 8.230 nan 0.000 0.439 268 V N -0.425 119.395 119.914 -0.157 0.000 3.023 268 V HA 0.327 4.440 4.120 -0.013 0.000 0.294 268 V C -1.298 174.605 176.094 -0.318 0.000 1.324 268 V CA -0.938 61.194 62.300 -0.280 0.000 0.979 268 V CB 1.891 33.413 31.823 -0.502 0.000 1.093 268 V HN 0.264 nan 8.190 nan 0.000 0.434 269 K N 4.495 124.759 120.400 -0.227 0.000 2.281 269 K HA 0.715 5.027 4.320 -0.013 0.000 0.272 269 K C 0.160 176.739 176.600 -0.035 0.000 1.048 269 K CA 0.120 56.337 56.287 -0.117 0.000 0.898 269 K CB 1.170 33.630 32.500 -0.068 0.000 1.128 269 K HN 1.017 nan 8.250 nan 0.000 0.460 270 G N 2.187 111.030 108.800 0.072 0.000 2.380 270 G HA2 0.334 4.287 3.960 -0.013 0.000 0.262 270 G HA3 0.334 4.287 3.960 -0.013 0.000 0.262 270 G C -0.772 174.225 174.900 0.160 0.000 1.243 270 G CA -0.520 44.736 45.100 0.261 0.000 0.865 270 G HN 0.449 nan 8.290 nan 0.000 0.513 271 V N 2.610 122.616 119.914 0.154 0.000 2.289 271 V HA 0.552 4.664 4.120 -0.013 0.000 0.272 271 V C 1.023 177.171 176.094 0.090 0.000 1.026 271 V CA 0.232 62.589 62.300 0.094 0.000 0.807 271 V CB 0.514 32.374 31.823 0.062 0.000 1.044 271 V HN 1.539 nan 8.190 nan 0.000 0.443 272 G N 3.596 112.446 108.800 0.083 0.000 2.179 272 G HA2 0.034 3.986 3.960 -0.013 0.000 0.257 272 G HA3 0.034 3.986 3.960 -0.013 0.000 0.257 272 G C 0.165 175.100 174.900 0.059 0.000 1.010 272 G CA 0.559 45.697 45.100 0.064 0.000 0.736 272 G HN 1.609 nan 8.290 nan 0.000 0.513 273 A N -0.968 121.897 122.820 0.077 0.000 2.515 273 A HA 0.837 5.149 4.320 -0.013 0.000 0.298 273 A C -0.266 177.292 177.584 -0.042 0.000 1.059 273 A CA -0.597 51.425 52.037 -0.024 0.000 0.698 273 A CB 1.403 20.356 19.000 -0.079 0.000 1.289 273 A HN 0.318 nan 8.150 nan 0.000 0.404 274 K N 0.195 120.474 120.400 -0.202 0.000 2.156 274 K HA 0.699 5.011 4.320 -0.013 0.000 0.250 274 K C -1.872 174.485 176.600 -0.405 0.000 0.955 274 K CA -0.372 55.844 56.287 -0.119 0.000 0.855 274 K CB 1.699 34.179 32.500 -0.033 0.000 1.101 274 K HN 0.609 nan 8.250 nan 0.000 0.434 275 Y N 0.191 120.540 120.300 0.083 0.000 2.401 275 Y HA 0.239 4.781 4.550 -0.013 0.000 0.330 275 Y C -0.580 175.360 175.900 0.066 0.000 1.071 275 Y CA -0.831 57.321 58.100 0.086 0.000 1.049 275 Y CB 2.083 40.612 38.460 0.114 0.000 1.239 275 Y HN 0.534 nan 8.280 nan 0.000 0.437 276 E N 2.770 123.037 120.200 0.113 0.000 2.210 276 E HA 0.784 5.127 4.350 -0.013 0.000 0.266 276 E C -1.877 174.633 176.600 -0.151 0.000 0.883 276 E CA -0.803 55.581 56.400 -0.026 0.000 0.761 276 E CB 1.839 31.460 29.700 -0.131 0.000 1.156 276 E HN 0.482 nan 8.360 nan 0.000 0.412 277 V N 4.313 124.018 119.914 -0.349 0.000 2.604 277 V HA 0.405 4.517 4.120 -0.013 0.000 0.305 277 V C -0.722 174.839 176.094 -0.888 0.000 1.043 277 V CA -0.863 61.065 62.300 -0.619 0.000 0.888 277 V CB 1.779 33.011 31.823 -0.984 0.000 0.995 277 V HN 0.683 nan 8.190 nan 0.000 0.429 278 H N 2.470 121.401 119.070 -0.232 0.000 2.589 278 H HA 0.745 5.294 4.556 -0.013 0.000 0.351 278 H C -0.215 175.158 175.328 0.075 0.000 1.074 278 H CA -0.332 55.671 56.048 -0.074 0.000 1.203 278 H CB 2.271 32.050 29.762 0.029 0.000 1.558 278 H HN 0.820 nan 8.280 nan 0.000 0.522 279 A N 3.804 126.785 122.820 0.269 0.000 2.317 279 A HA 0.476 4.788 4.320 -0.013 0.000 0.327 279 A C -1.204 176.713 177.584 0.555 0.000 1.178 279 A CA -0.684 51.584 52.037 0.385 0.000 0.817 279 A CB 1.312 20.516 19.000 0.340 0.000 1.189 279 A HN 0.735 nan 8.150 nan 0.000 0.489 280 W N 2.788 124.272 121.300 0.307 0.000 3.439 280 W HA 0.327 4.980 4.660 -0.013 0.000 0.323 280 W C -0.733 175.914 176.519 0.214 0.000 1.174 280 W CA -0.687 56.802 57.345 0.239 0.000 1.224 280 W CB 0.991 30.561 29.460 0.184 0.000 1.348 280 W HN 0.902 nan 8.180 nan 0.000 0.498 281 K N 5.504 125.561 120.400 -0.571 0.000 3.156 281 K HA -0.244 4.069 4.320 -0.013 0.000 0.266 281 K C -0.152 176.366 176.600 -0.137 0.000 0.966 281 K CA 1.569 57.586 56.287 -0.450 0.000 0.719 281 K CB -1.094 31.074 32.500 -0.554 0.000 1.333 281 K HN 0.649 nan 8.250 nan 0.000 0.468 282 D N -1.155 119.237 120.400 -0.013 0.000 3.012 282 D HA -0.191 4.442 4.640 -0.013 0.000 0.222 282 D C -0.322 175.833 176.300 -0.240 0.000 1.167 282 D CA 1.309 55.291 54.000 -0.030 0.000 0.854 282 D CB -0.279 40.531 40.800 0.016 0.000 1.107 282 D HN 0.367 nan 8.370 nan 0.000 0.421 283 R N -0.134 120.257 120.500 -0.182 0.000 2.740 283 R HA 0.569 4.901 4.340 -0.013 0.000 0.282 283 R C -0.104 176.052 176.300 -0.240 0.000 0.969 283 R CA -0.624 55.271 56.100 -0.343 0.000 0.918 283 R CB 0.827 30.945 30.300 -0.303 0.000 1.175 283 R HN -0.174 nan 8.270 nan 0.000 0.464 284 F N 1.679 121.266 119.950 -0.606 0.000 2.420 284 F HA 0.405 4.924 4.527 -0.012 0.000 0.342 284 F C -0.015 175.351 175.800 -0.724 0.000 1.113 284 F CA -1.511 56.165 58.000 -0.541 0.000 1.059 284 F CB 0.687 39.356 39.000 -0.553 0.000 1.128 284 F HN 0.289 nan 8.300 nan 0.000 0.475 285 Y N 1.760 122.074 120.300 0.023 0.000 2.334 285 Y HA 0.545 5.087 4.550 -0.013 0.000 0.336 285 Y C -0.262 175.598 175.900 -0.067 0.000 0.960 285 Y CA -0.934 57.164 58.100 -0.003 0.000 1.164 285 Y CB 1.522 40.014 38.460 0.053 0.000 1.155 285 Y HN 0.187 nan 8.280 nan 0.000 0.478 286 V N 5.705 125.624 119.914 0.008 0.000 2.357 286 V HA 0.272 4.384 4.120 -0.013 0.000 0.284 286 V C -0.601 175.564 176.094 0.119 0.000 1.018 286 V CA -0.781 61.505 62.300 -0.023 0.000 0.841 286 V CB 1.430 33.129 31.823 -0.208 0.000 0.991 286 V HN 0.527 nan 8.190 nan 0.000 0.437 287 L N 5.376 126.650 121.223 0.086 0.000 2.265 287 L HA 0.818 5.150 4.340 -0.013 0.000 0.288 287 L C -0.021 176.889 176.870 0.067 0.000 1.058 287 L CA 1.024 55.908 54.840 0.074 0.000 0.809 287 L CB 1.434 43.510 42.059 0.028 0.000 1.179 287 L HN 0.789 nan 8.230 nan 0.000 0.429 288 T N 1.770 116.367 114.554 0.071 0.000 2.889 288 T HA 0.374 4.716 4.350 -0.013 0.000 0.315 288 T C -0.285 174.397 174.700 -0.030 0.000 1.291 288 T CA -0.112 61.959 62.100 -0.048 0.000 1.028 288 T CB 1.201 70.050 68.868 -0.033 0.000 1.235 288 T HN 0.724 nan 8.240 nan 0.000 0.491 289 D N 1.276 121.607 120.400 -0.116 0.000 2.340 289 D HA 0.096 4.729 4.640 -0.013 0.000 0.217 289 D C 0.496 176.782 176.300 -0.023 0.000 1.081 289 D CA -0.202 53.776 54.000 -0.038 0.000 0.842 289 D CB 0.022 40.812 40.800 -0.015 0.000 0.934 289 D HN 0.626 nan 8.370 nan 0.000 0.511 290 E N 1.010 121.174 120.200 -0.061 0.000 2.406 290 E HA 0.222 4.565 4.350 -0.013 0.000 0.258 290 E C 0.857 177.534 176.600 0.128 0.000 1.043 290 E CA 0.573 56.997 56.400 0.039 0.000 0.929 290 E CB -0.090 29.674 29.700 0.108 0.000 0.969 290 E HN 0.398 nan 8.360 nan 0.000 0.462 291 G N 3.248 112.103 108.800 0.093 0.000 2.258 291 G HA2 -0.231 3.722 3.960 -0.013 0.000 0.274 291 G HA3 -0.231 3.722 3.960 -0.013 0.000 0.274 291 G C 0.116 175.070 174.900 0.090 0.000 1.021 291 G CA 0.392 45.549 45.100 0.095 0.000 0.798 291 G HN 0.874 nan 8.290 nan 0.000 0.507 292 A N -1.189 121.677 122.820 0.076 0.000 2.770 292 A HA 0.725 5.037 4.320 -0.013 0.000 0.295 292 A C -1.191 176.427 177.584 0.056 0.000 1.256 292 A CA 0.150 52.226 52.037 0.065 0.000 0.870 292 A CB 0.863 19.906 19.000 0.071 0.000 1.451 292 A HN -0.009 nan 8.150 nan 0.000 0.505 293 P HA -0.166 nan 4.420 nan 0.000 0.217 293 P C 1.169 178.513 177.300 0.074 0.000 1.148 293 P CA 1.333 64.473 63.100 0.067 0.000 0.828 293 P CB 0.157 31.900 31.700 0.072 0.000 0.783 294 R N -1.196 119.347 120.500 0.072 0.000 2.356 294 R HA 0.158 4.490 4.340 -0.013 0.000 0.234 294 R C 0.040 176.377 176.300 0.062 0.000 0.929 294 R CA 0.007 56.153 56.100 0.077 0.000 1.084 294 R CB -0.165 30.190 30.300 0.092 0.000 1.105 294 R HN 0.283 nan 8.270 nan 0.000 0.515 295 Q N 0.107 119.934 119.800 0.046 0.000 3.117 295 Q HA -0.183 4.150 4.340 -0.013 0.000 0.025 295 Q C -0.952 175.064 176.000 0.026 0.000 1.677 295 Q CA 0.874 56.692 55.803 0.026 0.000 0.231 295 Q CB -0.294 28.440 28.738 -0.007 0.000 1.698 295 Q HN 0.540 nan 8.270 nan 0.000 0.319 296 R N -1.902 118.605 120.500 0.012 0.000 2.766 296 R HA 0.845 5.177 4.340 -0.013 0.000 0.270 296 R C -1.472 174.800 176.300 -0.047 0.000 1.035 296 R CA -1.041 55.037 56.100 -0.037 0.000 0.911 296 R CB 1.348 31.589 30.300 -0.100 0.000 1.243 296 R HN 0.244 nan 8.270 nan 0.000 0.460 297 V N 1.312 121.155 119.914 -0.119 0.000 2.540 297 V HA 0.544 4.657 4.120 -0.013 0.000 0.302 297 V C -1.073 174.912 176.094 -0.181 0.000 1.035 297 V CA -0.611 61.659 62.300 -0.049 0.000 0.873 297 V CB 1.331 33.171 31.823 0.027 0.000 0.992 297 V HN 0.528 nan 8.190 nan 0.000 0.428 298 F N 1.762 121.746 119.950 0.058 0.000 2.492 298 F HA 0.536 5.055 4.527 -0.013 0.000 0.327 298 F C 0.421 176.160 175.800 -0.102 0.000 1.079 298 F CA -0.581 57.429 58.000 0.018 0.000 0.967 298 F CB 1.703 40.724 39.000 0.036 0.000 1.169 298 F HN 0.496 nan 8.300 nan 0.000 0.472 299 E N 1.909 122.147 120.200 0.064 0.000 2.175 299 E HA 0.597 4.939 4.350 -0.013 0.000 0.278 299 E C -1.715 174.745 176.600 -0.233 0.000 0.969 299 E CA -0.510 55.773 56.400 -0.194 0.000 0.796 299 E CB 1.389 31.003 29.700 -0.144 0.000 1.104 299 E HN 0.435 nan 8.360 nan 0.000 0.395 300 V N 4.034 123.695 119.914 -0.423 0.000 2.540 300 V HA 0.164 4.277 4.120 -0.013 0.000 0.302 300 V C -0.460 175.332 176.094 -0.504 0.000 1.035 300 V CA -0.959 61.060 62.300 -0.468 0.000 0.873 300 V CB 1.819 33.225 31.823 -0.695 0.000 0.992 300 V HN 0.724 nan 8.190 nan 0.000 0.428 301 D N 6.029 126.207 120.400 -0.369 0.000 2.316 301 D HA 0.318 4.951 4.640 -0.013 0.000 0.245 301 D C -1.680 174.324 176.300 -0.492 0.000 1.171 301 D CA -2.094 51.673 54.000 -0.389 0.000 0.856 301 D CB 2.257 42.942 40.800 -0.191 0.000 1.090 301 D HN 0.176 nan 8.370 nan 0.000 0.476 302 P HA -0.099 nan 4.420 nan 0.000 0.219 302 P C 0.802 178.031 177.300 -0.118 0.000 1.146 302 P CA 1.017 63.647 63.100 -0.783 0.000 0.808 302 P CB 0.228 31.351 31.700 -0.961 0.000 0.779 303 A N -0.751 122.011 122.820 -0.097 0.000 2.067 303 A HA -0.048 4.264 4.320 -0.013 0.000 0.217 303 A C 1.175 178.774 177.584 0.025 0.000 1.156 303 A CA 1.074 53.118 52.037 0.012 0.000 0.683 303 A CB -0.442 18.550 19.000 -0.012 0.000 0.808 303 A HN 0.157 nan 8.150 nan 0.000 0.455 304 K N -0.189 120.208 120.400 -0.004 0.000 3.029 304 K HA 0.203 4.516 4.320 -0.013 0.000 0.169 304 K C -2.537 174.105 176.600 0.070 0.000 1.090 304 K CA -1.112 55.195 56.287 0.033 0.000 0.883 304 K CB 1.552 34.062 32.500 0.016 0.000 1.080 304 K HN 0.166 nan 8.250 nan 0.000 0.613 305 P HA 0.023 nan 4.420 nan 0.000 0.255 305 P C 0.171 177.679 177.300 0.346 0.000 1.248 305 P CA 0.091 63.320 63.100 0.215 0.000 0.807 305 P CB 0.254 32.123 31.700 0.281 0.000 1.150 306 A N 0.934 123.863 122.820 0.182 0.000 2.483 306 A HA 0.094 4.407 4.320 -0.013 0.000 0.238 306 A C 1.769 179.271 177.584 -0.135 0.000 1.070 306 A CA -0.138 51.926 52.037 0.045 0.000 0.770 306 A CB 0.203 19.199 19.000 -0.008 0.000 1.008 306 A HN -0.074 nan 8.150 nan 0.000 0.497 307 R N 1.947 122.148 120.500 -0.498 0.000 2.117 307 R HA -0.196 4.136 4.340 -0.013 0.000 0.243 307 R C 1.983 177.848 176.300 -0.725 0.000 1.143 307 R CA 2.640 58.022 56.100 -1.198 0.000 0.968 307 R CB -0.943 28.783 30.300 -0.958 0.000 0.863 307 R HN 0.850 nan 8.270 nan 0.000 0.444 308 A N -1.016 121.605 122.820 -0.333 0.000 2.070 308 A HA -0.062 4.250 4.320 -0.013 0.000 0.220 308 A C 1.942 179.494 177.584 -0.053 0.000 1.159 308 A CA 1.752 53.691 52.037 -0.163 0.000 0.656 308 A CB -0.313 18.628 19.000 -0.099 0.000 0.800 308 A HN 0.393 nan 8.150 nan 0.000 0.453 309 S N -1.287 114.414 115.700 0.001 0.000 2.575 309 S HA 0.073 4.535 4.470 -0.013 0.000 0.215 309 S C -0.236 174.516 174.600 0.253 0.000 0.966 309 S CA -0.562 57.704 58.200 0.111 0.000 0.911 309 S CB -0.134 63.130 63.200 0.107 0.000 0.780 309 S HN 0.630 nan 8.310 nan 0.000 0.514 310 W N 4.166 125.440 121.300 -0.043 0.000 2.190 310 W HA 0.311 4.963 4.660 -0.013 0.000 0.330 310 W C 0.532 177.148 176.519 0.162 0.000 1.299 310 W CA -1.719 55.623 57.345 -0.006 0.000 1.215 310 W CB 0.140 29.463 29.460 -0.227 0.000 1.147 310 W HN 0.038 nan 8.180 nan 0.000 0.563 311 K N 1.633 122.291 120.400 0.430 0.000 2.339 311 K HA 0.373 4.685 4.320 -0.013 0.000 0.264 311 K C -0.347 176.454 176.600 0.335 0.000 0.986 311 K CA -0.783 55.697 56.287 0.322 0.000 0.866 311 K CB 1.947 34.539 32.500 0.153 0.000 1.103 311 K HN 0.510 nan 8.250 nan 0.000 0.441 312 E N 4.441 124.772 120.200 0.218 0.000 2.415 312 E HA -0.013 4.329 4.350 -0.013 0.000 0.260 312 E C 0.438 176.991 176.600 -0.079 0.000 1.016 312 E CA -0.137 56.143 56.400 -0.200 0.000 0.924 312 E CB 0.396 29.940 29.700 -0.261 0.000 0.961 312 E HN 0.816 nan 8.360 nan 0.000 0.459 313 I N 1.388 121.906 120.570 -0.086 0.000 4.139 313 I HA 0.186 4.349 4.170 -0.013 0.000 0.320 313 I C -0.273 175.833 176.117 -0.020 0.000 1.290 313 I CA -0.341 60.953 61.300 -0.010 0.000 1.253 313 I CB 0.925 38.961 38.000 0.059 0.000 1.122 313 I HN 0.106 nan 8.210 nan 0.000 0.421 314 V N 3.767 123.646 119.914 -0.057 0.000 2.385 314 V HA 0.472 4.585 4.120 -0.013 0.000 0.277 314 V C -2.467 173.591 176.094 -0.059 0.000 1.012 314 V CA -1.419 60.868 62.300 -0.022 0.000 0.832 314 V CB 0.930 32.766 31.823 0.021 0.000 1.028 314 V HN 0.030 nan 8.190 nan 0.000 0.436 315 P HA 0.101 nan 4.420 nan 0.000 0.271 315 P C 0.070 177.368 177.300 -0.003 0.000 1.233 315 P CA -0.245 62.824 63.100 -0.052 0.000 0.789 315 P CB 0.661 32.342 31.700 -0.031 0.000 0.951 316 E N 1.043 121.243 120.200 0.000 0.000 2.529 316 E HA -0.094 4.248 4.350 -0.013 0.000 0.259 316 E C -0.243 176.382 176.600 0.043 0.000 0.966 316 E CA 0.128 56.553 56.400 0.041 0.000 0.937 316 E CB 0.144 29.866 29.700 0.035 0.000 0.923 316 E HN 0.364 nan 8.360 nan 0.000 0.468 317 D N 1.548 121.994 120.400 0.076 0.000 2.362 317 D HA -0.040 4.593 4.640 -0.013 0.000 0.242 317 D C 1.068 177.366 176.300 -0.003 0.000 1.132 317 D CA 0.548 54.552 54.000 0.008 0.000 0.907 317 D CB 0.903 41.678 40.800 -0.042 0.000 1.195 317 D HN 0.413 nan 8.370 nan 0.000 0.429 318 S N 0.695 116.375 115.700 -0.033 0.000 2.419 318 S HA -0.165 4.298 4.470 -0.013 0.000 0.233 318 S C 1.434 176.021 174.600 -0.022 0.000 1.016 318 S CA 1.398 59.582 58.200 -0.026 0.000 0.974 318 S CB -0.193 62.985 63.200 -0.037 0.000 0.786 318 S HN 0.501 nan 8.310 nan 0.000 0.492 319 S N -0.150 115.536 115.700 -0.025 0.000 2.658 319 S HA 0.604 5.067 4.470 -0.013 0.000 0.277 319 S C 0.470 175.088 174.600 0.029 0.000 1.078 319 S CA 0.078 58.273 58.200 -0.009 0.000 1.124 319 S CB -0.329 62.854 63.200 -0.028 0.000 1.016 319 S HN 0.720 nan 8.310 nan 0.000 0.543 320 A N 1.940 124.770 122.820 0.018 0.000 2.340 320 A HA 0.751 5.063 4.320 -0.013 0.000 0.268 320 A C 0.073 177.775 177.584 0.197 0.000 1.100 320 A CA -0.324 51.762 52.037 0.082 0.000 0.803 320 A CB 0.566 19.561 19.000 -0.009 0.000 1.043 320 A HN 0.367 nan 8.150 nan 0.000 0.488 321 S N 1.009 116.815 115.700 0.177 0.000 2.452 321 S HA 0.363 4.825 4.470 -0.013 0.000 0.284 321 S C -0.313 174.353 174.600 0.111 0.000 1.171 321 S CA -0.364 57.913 58.200 0.127 0.000 1.064 321 S CB 0.642 63.864 63.200 0.036 0.000 0.967 321 S HN 0.628 nan 8.310 nan 0.000 0.484 322 L N 5.432 126.657 121.223 0.002 0.000 2.278 322 L HA 0.358 4.691 4.340 -0.013 0.000 0.287 322 L C 0.351 177.102 176.870 -0.198 0.000 1.072 322 L CA 0.332 54.977 54.840 -0.326 0.000 0.819 322 L CB -0.059 41.786 42.059 -0.357 0.000 1.176 322 L HN 0.745 nan 8.230 nan 0.000 0.435 323 L N 3.041 124.137 121.223 -0.212 0.000 2.316 323 L HA 0.288 4.620 4.340 -0.013 0.000 0.207 323 L C 0.597 177.401 176.870 -0.110 0.000 1.070 323 L CA 0.554 55.323 54.840 -0.118 0.000 0.820 323 L CB -0.156 41.851 42.059 -0.087 0.000 0.992 323 L HN 0.803 nan 8.230 nan 0.000 0.466 324 S N -1.365 114.248 115.700 -0.146 0.000 2.565 324 S HA 0.665 5.127 4.470 -0.013 0.000 0.269 324 S C -1.049 173.479 174.600 -0.120 0.000 1.153 324 S CA -0.754 57.388 58.200 -0.098 0.000 0.835 324 S CB 2.476 65.635 63.200 -0.069 0.000 1.122 324 S HN -0.201 nan 8.310 nan 0.000 0.462 325 V N 2.124 121.997 119.914 -0.068 0.000 2.638 325 V HA 0.836 4.948 4.120 -0.013 0.000 0.306 325 V C -0.321 175.697 176.094 -0.127 0.000 1.052 325 V CA -0.303 61.948 62.300 -0.081 0.000 0.885 325 V CB 1.726 33.537 31.823 -0.020 0.000 0.999 325 V HN 1.232 nan 8.190 nan 0.000 0.424 326 S N 4.731 120.325 115.700 -0.177 0.000 2.542 326 S HA 0.798 5.260 4.470 -0.013 0.000 0.293 326 S C -0.879 173.563 174.600 -0.263 0.000 1.089 326 S CA -0.785 57.255 58.200 -0.267 0.000 0.961 326 S CB 1.892 64.971 63.200 -0.201 0.000 1.062 326 S HN 0.510 nan 8.310 nan 0.000 0.483 327 I N 2.766 123.136 120.570 -0.332 0.000 2.307 327 I HA 0.471 4.633 4.170 -0.013 0.000 0.289 327 I C -0.623 175.292 176.117 -0.336 0.000 1.021 327 I CA -0.887 60.202 61.300 -0.352 0.000 1.224 327 I CB 1.315 39.054 38.000 -0.435 0.000 1.376 327 I HN 0.651 nan 8.210 nan 0.000 0.470 328 V N 1.878 121.644 119.914 -0.248 0.000 2.709 328 V HA 0.809 4.921 4.120 -0.013 0.000 0.308 328 V C 0.624 176.635 176.094 -0.138 0.000 1.062 328 V CA -0.588 61.596 62.300 -0.194 0.000 0.901 328 V CB 1.221 32.967 31.823 -0.127 0.000 1.003 328 V HN 0.983 nan 8.190 nan 0.000 0.425 329 G N 2.112 110.832 108.800 -0.133 0.000 2.341 329 G HA2 0.129 4.082 3.960 -0.013 0.000 0.292 329 G HA3 0.129 4.082 3.960 -0.013 0.000 0.292 329 G C 1.383 176.340 174.900 0.094 0.000 1.021 329 G CA 0.916 45.991 45.100 -0.042 0.000 0.905 329 G HN 2.922 nan 8.290 nan 0.000 0.508 330 G N -2.193 106.594 108.800 -0.020 0.000 2.153 330 G HA2 -0.156 3.797 3.960 -0.013 0.000 0.252 330 G HA3 -0.156 3.797 3.960 -0.013 0.000 0.252 330 G C 0.145 175.025 174.900 -0.032 0.000 0.994 330 G CA 1.277 46.403 45.100 0.044 0.000 0.698 330 G HN 1.489 nan 8.290 nan 0.000 0.521 331 H N -1.557 117.424 119.070 -0.148 0.000 2.907 331 H HA 0.718 5.267 4.556 -0.013 0.000 0.361 331 H C 0.259 175.468 175.328 -0.199 0.000 1.194 331 H CA -0.857 55.111 56.048 -0.134 0.000 1.152 331 H CB 1.120 30.826 29.762 -0.095 0.000 1.867 331 H HN 0.151 nan 8.280 nan 0.000 0.561 332 L N 0.892 122.077 121.223 -0.063 0.000 2.292 332 L HA 0.394 4.727 4.340 -0.013 0.000 0.284 332 L C 0.155 176.992 176.870 -0.055 0.000 1.065 332 L CA -0.423 54.348 54.840 -0.116 0.000 0.806 332 L CB 1.298 43.283 42.059 -0.123 0.000 1.175 332 L HN 0.398 nan 8.230 nan 0.000 0.431 333 S N 4.401 120.048 115.700 -0.087 0.000 2.456 333 S HA 0.658 5.121 4.470 -0.013 0.000 0.316 333 S C -0.669 173.880 174.600 -0.085 0.000 1.089 333 S CA -0.614 57.542 58.200 -0.073 0.000 1.101 333 S CB 0.433 63.582 63.200 -0.084 0.000 0.995 333 S HN 0.432 nan 8.310 nan 0.000 0.468 334 L N 4.470 125.656 121.223 -0.062 0.000 2.325 334 L HA 0.556 4.888 4.340 -0.013 0.000 0.281 334 L C 0.117 176.906 176.870 -0.134 0.000 1.004 334 L CA -0.493 54.273 54.840 -0.124 0.000 0.823 334 L CB 1.628 43.662 42.059 -0.042 0.000 1.236 334 L HN 0.621 nan 8.230 nan 0.000 0.415 335 E N 3.219 123.285 120.200 -0.223 0.000 2.081 335 E HA 0.315 4.657 4.350 -0.013 0.000 0.276 335 E C -1.543 174.903 176.600 -0.257 0.000 0.950 335 E CA -0.513 55.797 56.400 -0.151 0.000 0.776 335 E CB 0.830 30.466 29.700 -0.107 0.000 1.094 335 E HN 0.388 nan 8.360 nan 0.000 0.402 336 Y N 2.710 122.988 120.300 -0.037 0.000 2.496 336 Y HA 0.424 4.967 4.550 -0.013 0.000 0.331 336 Y C -0.244 175.637 175.900 -0.032 0.000 1.140 336 Y CA -0.896 57.185 58.100 -0.032 0.000 1.166 336 Y CB 1.345 39.788 38.460 -0.029 0.000 1.249 336 Y HN 0.447 nan 8.280 nan 0.000 0.479 337 L N 2.919 124.223 121.223 0.135 0.000 2.349 337 L HA 0.482 4.815 4.340 -0.013 0.000 0.278 337 L C -1.256 175.637 176.870 0.039 0.000 0.996 337 L CA -0.794 54.074 54.840 0.046 0.000 0.825 337 L CB 1.119 43.157 42.059 -0.035 0.000 1.243 337 L HN 0.522 nan 8.230 nan 0.000 0.412 338 K N 4.422 124.843 120.400 0.035 0.000 2.425 338 K HA 0.342 4.655 4.320 -0.013 0.000 0.259 338 K C -0.876 175.746 176.600 0.036 0.000 0.978 338 K CA -0.712 55.597 56.287 0.035 0.000 0.883 338 K CB 1.133 33.654 32.500 0.035 0.000 1.110 338 K HN 0.524 nan 8.250 nan 0.000 0.436 339 D N 2.692 123.108 120.400 0.027 0.000 2.704 339 D HA -0.272 4.361 4.640 -0.013 0.000 0.232 339 D C 0.404 176.676 176.300 -0.048 0.000 1.183 339 D CA 1.395 55.419 54.000 0.040 0.000 0.647 339 D CB -0.739 40.200 40.800 0.230 0.000 1.013 339 D HN 0.942 nan 8.370 nan 0.000 0.415 340 A N -1.742 120.967 122.820 -0.185 0.000 3.021 340 A HA -0.264 4.049 4.320 -0.013 0.000 0.257 340 A C 0.737 178.405 177.584 0.139 0.000 1.277 340 A CA 1.876 53.868 52.037 -0.075 0.000 1.012 340 A CB -1.616 17.318 19.000 -0.110 0.000 1.147 340 A HN 0.400 nan 8.150 nan 0.000 0.861 341 T N 1.344 115.970 114.554 0.120 0.000 2.829 341 T HA 0.603 4.946 4.350 -0.013 0.000 0.280 341 T C 0.238 174.987 174.700 0.082 0.000 0.999 341 T CA 0.277 62.460 62.100 0.138 0.000 0.983 341 T CB 1.584 70.561 68.868 0.181 0.000 0.968 341 T HN 1.246 nan 8.240 nan 0.000 0.446 342 S N 2.335 118.075 115.700 0.067 0.000 2.610 342 S HA 0.610 5.073 4.470 -0.013 0.000 0.273 342 S C -0.417 174.219 174.600 0.059 0.000 1.274 342 S CA -0.790 57.443 58.200 0.056 0.000 1.023 342 S CB 1.463 64.682 63.200 0.032 0.000 0.962 342 S HN 0.809 nan 8.310 nan 0.000 0.523 343 E N 0.938 121.175 120.200 0.062 0.000 2.292 343 E HA 0.577 4.920 4.350 -0.013 0.000 0.272 343 E C -1.869 174.761 176.600 0.049 0.000 0.881 343 E CA -0.938 55.485 56.400 0.037 0.000 0.754 343 E CB 1.950 31.671 29.700 0.035 0.000 1.201 343 E HN 0.554 nan 8.360 nan 0.000 0.425 344 V N 4.456 124.352 119.914 -0.031 0.000 2.448 344 V HA 0.547 4.659 4.120 -0.013 0.000 0.295 344 V C -0.345 175.732 176.094 -0.030 0.000 1.025 344 V CA -0.671 61.600 62.300 -0.047 0.000 0.859 344 V CB 1.548 33.267 31.823 -0.173 0.000 0.988 344 V HN 0.653 nan 8.190 nan 0.000 0.431 345 R N 3.138 123.662 120.500 0.040 0.000 2.534 345 R HA 0.726 5.059 4.340 -0.013 0.000 0.301 345 R C -1.413 174.899 176.300 0.020 0.000 0.961 345 R CA -0.746 55.378 56.100 0.039 0.000 0.871 345 R CB 2.516 32.884 30.300 0.113 0.000 1.170 345 R HN 0.495 nan 8.270 nan 0.000 0.446 346 V N 2.319 122.231 119.914 -0.004 0.000 2.427 346 V HA 0.663 4.776 4.120 -0.013 0.000 0.286 346 V C 0.000 176.123 176.094 0.048 0.000 1.034 346 V CA -0.429 61.874 62.300 0.003 0.000 0.893 346 V CB 1.374 33.171 31.823 -0.043 0.000 0.982 346 V HN 0.949 nan 8.190 nan 0.000 0.452 347 A N 3.290 126.152 122.820 0.071 0.000 2.479 347 A HA 0.885 5.198 4.320 -0.013 0.000 0.296 347 A C 0.135 177.758 177.584 0.064 0.000 1.121 347 A CA -0.280 51.797 52.037 0.067 0.000 0.743 347 A CB 1.714 20.736 19.000 0.037 0.000 1.323 347 A HN 0.878 nan 8.150 nan 0.000 0.415 348 T N -0.817 113.737 114.554 -0.000 0.000 2.726 348 T HA 0.358 4.700 4.350 -0.013 0.000 0.294 348 T C 1.137 175.768 174.700 -0.115 0.000 1.013 348 T CA -0.238 61.775 62.100 -0.145 0.000 0.996 348 T CB 0.040 68.838 68.868 -0.117 0.000 1.016 348 T HN 0.447 nan 8.240 nan 0.000 0.529 349 L N 0.074 121.208 121.223 -0.149 0.000 2.353 349 L HA -0.019 4.314 4.340 -0.013 0.000 0.220 349 L C 2.331 179.253 176.870 0.086 0.000 1.133 349 L CA 0.983 55.782 54.840 -0.069 0.000 0.798 349 L CB -0.419 41.636 42.059 -0.007 0.000 0.922 349 L HN 0.601 nan 8.230 nan 0.000 0.445 350 K N 0.096 120.522 120.400 0.045 0.000 2.404 350 K HA 0.188 4.500 4.320 -0.013 0.000 0.194 350 K C 1.285 177.916 176.600 0.051 0.000 1.023 350 K CA 0.763 57.090 56.287 0.066 0.000 1.094 350 K CB 0.512 33.034 32.500 0.037 0.000 0.841 350 K HN 0.324 nan 8.250 nan 0.000 0.523 351 G N 1.788 110.610 108.800 0.036 0.000 2.157 351 G HA2 -0.209 3.743 3.960 -0.013 0.000 0.248 351 G HA3 -0.209 3.743 3.960 -0.013 0.000 0.248 351 G C -0.205 174.707 174.900 0.021 0.000 0.979 351 G CA -0.170 44.948 45.100 0.030 0.000 0.650 351 G HN 0.082 nan 8.290 nan 0.000 0.529 352 K N 1.207 121.616 120.400 0.015 0.000 2.297 352 K HA 0.456 4.769 4.320 -0.013 0.000 0.286 352 K C -2.317 174.295 176.600 0.020 0.000 1.053 352 K CA -2.563 53.733 56.287 0.014 0.000 0.940 352 K CB 0.727 33.234 32.500 0.011 0.000 1.019 352 K HN 0.108 nan 8.250 nan 0.000 0.475 353 P HA -0.041 nan 4.420 nan 0.000 0.262 353 P C 0.446 177.761 177.300 0.025 0.000 1.182 353 P CA 0.036 63.147 63.100 0.018 0.000 0.761 353 P CB 0.607 32.307 31.700 0.000 0.000 0.795 354 V N 3.821 123.756 119.914 0.036 0.000 2.735 354 V HA 0.190 4.302 4.120 -0.013 0.000 0.234 354 V C 1.013 177.111 176.094 0.006 0.000 1.121 354 V CA 1.166 63.489 62.300 0.038 0.000 1.160 354 V CB -0.334 31.540 31.823 0.083 0.000 0.908 354 V HN 0.651 nan 8.190 nan 0.000 0.495 355 R N -1.036 119.459 120.500 -0.008 0.000 2.733 355 R HA 0.454 4.786 4.340 -0.013 0.000 0.272 355 R C -1.576 174.702 176.300 -0.038 0.000 1.029 355 R CA -0.541 55.542 56.100 -0.028 0.000 0.888 355 R CB 1.457 31.733 30.300 -0.040 0.000 1.251 355 R HN 0.047 nan 8.270 nan 0.000 0.464 356 T N 1.460 115.984 114.554 -0.050 0.000 2.795 356 T HA 0.298 4.641 4.350 -0.013 0.000 0.282 356 T C -0.142 174.505 174.700 -0.088 0.000 0.980 356 T CA -0.579 61.483 62.100 -0.063 0.000 1.012 356 T CB 1.458 70.290 68.868 -0.060 0.000 0.936 356 T HN 0.340 nan 8.240 nan 0.000 0.457 357 V N 5.037 124.877 119.914 -0.124 0.000 2.540 357 V HA 0.050 4.163 4.120 -0.013 0.000 0.297 357 V C 0.513 176.501 176.094 -0.177 0.000 1.024 357 V CA -0.136 62.056 62.300 -0.180 0.000 1.105 357 V CB 0.339 31.974 31.823 -0.313 0.000 0.938 357 V HN 0.727 nan 8.190 nan 0.000 0.482 358 Q N 5.311 125.020 119.800 -0.151 0.000 2.337 358 Q HA 0.441 4.773 4.340 -0.013 0.000 0.255 358 Q C -0.413 175.469 176.000 -0.198 0.000 0.997 358 Q CA -0.073 55.645 55.803 -0.142 0.000 0.925 358 Q CB 1.298 29.973 28.738 -0.105 0.000 1.212 358 Q HN 0.605 nan 8.270 nan 0.000 0.436 359 L N 4.019 125.115 121.223 -0.212 0.000 2.439 359 L HA 0.236 4.568 4.340 -0.013 0.000 0.261 359 L C -0.869 175.767 176.870 -0.391 0.000 1.153 359 L CA -1.648 53.004 54.840 -0.313 0.000 0.808 359 L CB 0.101 42.029 42.059 -0.218 0.000 1.126 359 L HN 0.373 nan 8.230 nan 0.000 0.460 360 P HA 0.061 nan 4.420 nan 0.000 0.226 360 P C 0.350 177.455 177.300 -0.325 0.000 1.153 360 P CA 0.535 63.342 63.100 -0.488 0.000 0.777 360 P CB 0.366 31.737 31.700 -0.549 0.000 0.794 361 G N -1.905 106.694 108.800 -0.335 0.000 2.340 361 G HA2 0.275 4.227 3.960 -0.013 0.000 0.299 361 G HA3 0.275 4.227 3.960 -0.013 0.000 0.299 361 G C -1.770 173.251 174.900 0.202 0.000 1.291 361 G CA -0.623 44.476 45.100 -0.002 0.000 0.841 361 G HN -0.166 nan 8.290 nan 0.000 0.500 362 V N 1.223 121.287 119.914 0.250 0.000 2.470 362 V HA 0.650 4.762 4.120 -0.013 0.000 0.276 362 V C 1.119 177.394 176.094 0.301 0.000 1.040 362 V CA 1.603 64.057 62.300 0.257 0.000 1.008 362 V CB 0.186 32.124 31.823 0.192 0.000 0.990 362 V HN 1.833 nan 8.190 nan 0.000 0.477 363 G N 3.721 112.648 108.800 0.212 0.000 2.485 363 G HA2 0.625 4.578 3.960 -0.013 0.000 0.182 363 G HA3 0.625 4.578 3.960 -0.013 0.000 0.182 363 G C -1.224 173.551 174.900 -0.209 0.000 1.172 363 G CA 0.055 45.058 45.100 -0.161 0.000 0.996 363 G HN 1.053 nan 8.290 nan 0.000 0.496 364 A N -0.732 121.804 122.820 -0.474 0.000 2.330 364 A HA 0.965 5.277 4.320 -0.013 0.000 0.313 364 A C -0.111 177.386 177.584 -0.144 0.000 1.124 364 A CA 0.393 52.281 52.037 -0.249 0.000 0.774 364 A CB 1.266 20.099 19.000 -0.277 0.000 1.198 364 A HN 2.246 nan 8.150 nan 0.000 0.465 365 A N 1.841 124.703 122.820 0.071 0.000 2.355 365 A HA 0.774 5.086 4.320 -0.013 0.000 0.317 365 A C 0.451 178.105 177.584 0.116 0.000 1.094 365 A CA 0.068 52.234 52.037 0.215 0.000 0.764 365 A CB 0.845 19.983 19.000 0.230 0.000 1.230 365 A HN 1.926 nan 8.150 nan 0.000 0.448 366 S N 2.326 118.129 115.700 0.172 0.000 2.624 366 S HA 0.274 4.736 4.470 -0.013 0.000 0.263 366 S C 0.370 175.011 174.600 0.067 0.000 1.287 366 S CA -0.499 57.764 58.200 0.105 0.000 0.990 366 S CB 0.348 63.623 63.200 0.126 0.000 0.950 366 S HN 0.762 nan 8.310 nan 0.000 0.561 367 N N 0.000 118.713 118.700 0.021 0.000 2.371 367 N HA 0.165 4.898 4.740 -0.013 0.000 0.243 367 N C -0.408 175.122 175.510 0.033 0.000 1.287 367 N CA -0.306 52.736 53.050 -0.013 0.000 0.911 367 N CB -0.319 38.142 38.487 -0.043 0.000 1.142 367 N HN 0.659 nan 8.380 nan 0.000 0.451 368 L N 1.809 123.033 121.223 0.003 0.000 2.490 368 L HA 0.096 4.429 4.340 -0.013 0.000 0.274 368 L C 0.403 177.288 176.870 0.025 0.000 1.201 368 L CA 0.487 55.353 54.840 0.043 0.000 0.869 368 L CB 0.165 42.219 42.059 -0.008 0.000 1.123 368 L HN 0.394 nan 8.230 nan 0.000 0.484 369 M N 2.554 122.197 119.600 0.072 0.000 2.321 369 M HA 0.629 5.102 4.480 -0.013 0.000 0.315 369 M C 0.224 176.572 176.300 0.079 0.000 1.052 369 M CA -0.215 55.117 55.300 0.053 0.000 0.936 369 M CB 2.123 34.761 32.600 0.065 0.000 1.639 369 M HN 0.807 nan 8.290 nan 0.000 0.433 370 G N 2.642 111.460 108.800 0.030 0.000 2.539 370 G HA2 0.537 4.490 3.960 -0.013 0.000 0.138 370 G HA3 0.537 4.490 3.960 -0.013 0.000 0.138 370 G C -2.105 172.795 174.900 -0.000 0.000 1.148 370 G CA -0.742 44.383 45.100 0.041 0.000 1.057 370 G HN 0.564 nan 8.290 nan 0.000 0.511 371 L N -0.221 120.983 121.223 -0.032 0.000 2.376 371 L HA 0.473 4.806 4.340 -0.013 0.000 0.258 371 L C 0.870 177.614 176.870 -0.210 0.000 1.013 371 L CA -0.788 54.011 54.840 -0.070 0.000 0.822 371 L CB 2.478 44.551 42.059 0.023 0.000 1.388 371 L HN 0.672 nan 8.230 nan 0.000 0.413 372 E N 0.293 120.246 120.200 -0.412 0.000 2.204 372 E HA -0.176 4.166 4.350 -0.013 0.000 0.195 372 E C 0.209 176.466 176.600 -0.572 0.000 0.990 372 E CA 1.228 57.140 56.400 -0.814 0.000 0.821 372 E CB -0.025 28.550 29.700 -1.876 0.000 0.750 372 E HN 0.602 nan 8.360 nan 0.000 0.477 373 D N -0.616 119.626 120.400 -0.263 0.000 2.538 373 D HA 0.106 4.739 4.640 -0.013 0.000 0.231 373 D C -0.475 175.835 176.300 0.017 0.000 1.229 373 D CA -0.294 53.704 54.000 -0.003 0.000 0.828 373 D CB 0.110 41.008 40.800 0.163 0.000 1.035 373 D HN -0.042 nan 8.370 nan 0.000 0.495 374 L N 1.048 122.256 121.223 -0.025 0.000 2.362 374 L HA 0.301 4.633 4.340 -0.013 0.000 0.275 374 L C 0.725 177.584 176.870 -0.019 0.000 0.998 374 L CA -0.441 54.400 54.840 0.002 0.000 0.820 374 L CB 2.069 44.136 42.059 0.013 0.000 1.270 374 L HN -0.223 nan 8.230 nan 0.000 0.415 375 D N 0.440 120.836 120.400 -0.007 0.000 2.234 375 D HA -0.072 4.560 4.640 -0.013 0.000 0.205 375 D C -0.192 176.069 176.300 -0.065 0.000 0.962 375 D CA 0.839 54.820 54.000 -0.033 0.000 0.855 375 D CB 0.471 41.261 40.800 -0.016 0.000 0.951 375 D HN 0.476 nan 8.370 nan 0.000 0.500 376 D N 0.499 120.864 120.400 -0.058 0.000 2.348 376 D HA 0.424 5.056 4.640 -0.013 0.000 0.253 376 D C -0.416 175.788 176.300 -0.160 0.000 1.161 376 D CA 0.174 54.090 54.000 -0.139 0.000 0.876 376 D CB 1.531 42.259 40.800 -0.119 0.000 1.160 376 D HN 0.166 nan 8.370 nan 0.000 0.459 377 A N 2.695 125.365 122.820 -0.250 0.000 2.475 377 A HA 0.635 4.948 4.320 -0.013 0.000 0.301 377 A C -1.565 175.866 177.584 -0.256 0.000 1.059 377 A CA -0.722 51.229 52.037 -0.143 0.000 0.710 377 A CB 1.173 20.136 19.000 -0.061 0.000 1.288 377 A HN 0.432 nan 8.150 nan 0.000 0.408 378 Y N -0.011 120.264 120.300 -0.041 0.000 2.509 378 Y HA 0.637 5.180 4.550 -0.012 0.000 0.341 378 Y C -0.219 175.743 175.900 0.103 0.000 1.038 378 Y CA -0.341 57.728 58.100 -0.052 0.000 1.089 378 Y CB 1.849 40.181 38.460 -0.213 0.000 1.241 378 Y HN 0.763 nan 8.280 nan 0.000 0.468 379 Y N -1.515 118.893 120.300 0.179 0.000 2.588 379 Y HA 0.842 5.385 4.550 -0.013 0.000 0.343 379 Y C -1.925 174.112 175.900 0.228 0.000 1.065 379 Y CA -1.704 56.492 58.100 0.159 0.000 1.038 379 Y CB 0.718 39.245 38.460 0.111 0.000 1.297 379 Y HN 0.308 nan 8.280 nan 0.000 0.467 380 V N 3.722 123.814 119.914 0.297 0.000 2.472 380 V HA 0.421 4.533 4.120 -0.013 0.000 0.290 380 V C -1.044 175.277 176.094 0.378 0.000 1.037 380 V CA -0.586 61.848 62.300 0.222 0.000 0.908 380 V CB 1.242 33.151 31.823 0.143 0.000 0.985 380 V HN 0.740 nan 8.190 nan 0.000 0.454 381 F N 4.183 124.244 119.950 0.184 0.000 2.507 381 F HA 0.779 5.299 4.527 -0.012 0.000 0.325 381 F C 0.146 176.005 175.800 0.097 0.000 1.116 381 F CA -0.044 58.074 58.000 0.197 0.000 0.930 381 F CB 2.027 41.197 39.000 0.284 0.000 1.146 381 F HN 0.653 nan 8.300 nan 0.000 0.447 382 T N 1.153 115.240 114.554 -0.779 0.000 2.865 382 T HA 0.835 5.177 4.350 -0.013 0.000 0.294 382 T C -0.692 173.492 174.700 -0.860 0.000 1.119 382 T CA -0.434 61.320 62.100 -0.577 0.000 1.007 382 T CB 1.483 70.196 68.868 -0.258 0.000 1.225 382 T HN 0.882 nan 8.240 nan 0.000 0.515 383 S N -0.569 114.877 115.700 -0.423 0.000 2.671 383 S HA 0.601 5.063 4.470 -0.013 0.000 0.277 383 S C -0.013 174.511 174.600 -0.128 0.000 1.165 383 S CA -0.939 57.062 58.200 -0.330 0.000 0.822 383 S CB 0.559 63.693 63.200 -0.109 0.000 1.150 383 S HN 0.455 nan 8.310 nan 0.000 0.479 384 F N 1.673 121.611 119.950 -0.020 0.000 2.307 384 F HA 0.022 4.542 4.527 -0.013 0.000 0.301 384 F C 2.551 178.462 175.800 0.184 0.000 1.076 384 F CA 1.745 59.771 58.000 0.042 0.000 1.383 384 F CB -0.293 38.704 39.000 -0.005 0.000 1.055 384 F HN 0.870 nan 8.300 nan 0.000 0.526 385 T N -5.317 109.445 114.554 0.347 0.000 3.084 385 T HA 0.199 4.542 4.350 -0.013 0.000 0.270 385 T C 0.402 175.195 174.700 0.154 0.000 1.008 385 T CA -0.074 62.220 62.100 0.324 0.000 0.900 385 T CB -0.165 68.874 68.868 0.284 0.000 1.084 385 T HN -0.097 nan 8.240 nan 0.000 0.538 386 T N 4.549 119.118 114.554 0.025 0.000 2.864 386 T HA 0.495 4.838 4.350 -0.013 0.000 0.310 386 T C -2.895 171.507 174.700 -0.496 0.000 1.040 386 T CA -1.285 60.715 62.100 -0.168 0.000 0.977 386 T CB 1.694 70.586 68.868 0.041 0.000 0.976 386 T HN 0.038 nan 8.240 nan 0.000 0.459 387 P HA 0.131 nan 4.420 nan 0.000 0.269 387 P C 0.079 177.221 177.300 -0.264 0.000 1.217 387 P CA -0.434 62.163 63.100 -0.839 0.000 0.783 387 P CB 0.505 31.797 31.700 -0.681 0.000 0.898 388 R N 1.612 122.044 120.500 -0.114 0.000 2.537 388 R HA -0.009 4.323 4.340 -0.013 0.000 0.281 388 R C 0.336 176.635 176.300 -0.002 0.000 0.988 388 R CA 0.852 56.941 56.100 -0.020 0.000 1.077 388 R CB -0.247 30.062 30.300 0.015 0.000 0.932 388 R HN 0.511 nan 8.270 nan 0.000 0.409 389 Q N 2.714 122.556 119.800 0.071 0.000 2.353 389 Q HA 0.459 4.792 4.340 -0.013 0.000 0.268 389 Q C -0.692 175.318 176.000 0.017 0.000 1.045 389 Q CA -0.651 55.166 55.803 0.023 0.000 0.811 389 Q CB 2.536 31.344 28.738 0.117 0.000 1.305 389 Q HN 0.479 nan 8.270 nan 0.000 0.447 390 I N 2.198 122.720 120.570 -0.081 0.000 2.404 390 I HA 0.361 4.523 4.170 -0.013 0.000 0.293 390 I C -1.120 174.854 176.117 -0.238 0.000 0.992 390 I CA -0.840 60.446 61.300 -0.022 0.000 1.149 390 I CB 0.910 39.043 38.000 0.222 0.000 1.315 390 I HN 0.515 nan 8.210 nan 0.000 0.446 391 Y N 4.693 124.837 120.300 -0.259 0.000 2.360 391 Y HA 0.403 4.946 4.550 -0.013 0.000 0.337 391 Y C 0.140 175.916 175.900 -0.207 0.000 1.039 391 Y CA -0.651 57.284 58.100 -0.275 0.000 1.109 391 Y CB 1.658 39.751 38.460 -0.612 0.000 1.201 391 Y HN 0.396 nan 8.280 nan 0.000 0.458 392 K N 2.381 122.743 120.400 -0.063 0.000 2.213 392 K HA 0.512 4.824 4.320 -0.013 0.000 0.270 392 K C -0.773 175.713 176.600 -0.189 0.000 1.002 392 K CA -0.400 55.643 56.287 -0.407 0.000 0.868 392 K CB 0.787 33.025 32.500 -0.437 0.000 1.093 392 K HN 0.825 nan 8.250 nan 0.000 0.454 393 T N -0.316 114.104 114.554 -0.223 0.000 2.907 393 T HA 0.305 4.648 4.350 -0.013 0.000 0.292 393 T C -0.551 174.070 174.700 -0.133 0.000 1.043 393 T CA -0.865 61.181 62.100 -0.090 0.000 1.003 393 T CB 1.656 70.532 68.868 0.013 0.000 1.084 393 T HN 0.358 nan 8.240 nan 0.000 0.483 394 S N 1.395 117.040 115.700 -0.092 0.000 2.475 394 S HA 0.359 4.822 4.470 -0.013 0.000 0.281 394 S C 1.220 175.747 174.600 -0.121 0.000 1.198 394 S CA -0.780 57.362 58.200 -0.097 0.000 1.063 394 S CB 0.376 63.535 63.200 -0.068 0.000 0.972 394 S HN 0.608 nan 8.310 nan 0.000 0.486 395 V N 5.273 125.096 119.914 -0.151 0.000 2.358 395 V HA -0.121 3.992 4.120 -0.013 0.000 0.246 395 V C 2.684 178.573 176.094 -0.342 0.000 1.047 395 V CA 2.238 64.394 62.300 -0.240 0.000 1.035 395 V CB -1.074 30.603 31.823 -0.244 0.000 0.658 395 V HN 1.006 nan 8.190 nan 0.000 0.452 396 S N 0.682 116.238 115.700 -0.239 0.000 2.383 396 S HA -0.176 4.287 4.470 -0.013 0.000 0.227 396 S C 1.913 176.443 174.600 -0.118 0.000 1.026 396 S CA 1.709 59.797 58.200 -0.186 0.000 0.981 396 S CB -0.536 62.629 63.200 -0.057 0.000 0.818 396 S HN 0.733 nan 8.310 nan 0.000 0.472 397 T N -3.787 110.712 114.554 -0.091 0.000 2.990 397 T HA 0.523 4.865 4.350 -0.013 0.000 0.249 397 T C 1.668 176.332 174.700 -0.059 0.000 1.039 397 T CA 0.849 62.915 62.100 -0.057 0.000 1.036 397 T CB -0.037 68.810 68.868 -0.035 0.000 0.994 397 T HN 1.229 nan 8.240 nan 0.000 0.489 398 G N 1.931 110.685 108.800 -0.076 0.000 2.179 398 G HA2 -0.297 3.656 3.960 -0.013 0.000 0.260 398 G HA3 -0.297 3.656 3.960 -0.013 0.000 0.260 398 G C 0.024 174.900 174.900 -0.040 0.000 0.977 398 G CA 0.359 45.421 45.100 -0.063 0.000 0.641 398 G HN 0.899 nan 8.290 nan 0.000 0.533 399 K N 0.806 121.186 120.400 -0.033 0.000 2.524 399 K HA 0.378 4.690 4.320 -0.013 0.000 0.279 399 K C 0.040 176.639 176.600 -0.003 0.000 0.993 399 K CA 0.873 57.151 56.287 -0.015 0.000 1.030 399 K CB 0.246 32.737 32.500 -0.014 0.000 0.891 399 K HN 0.335 nan 8.250 nan 0.000 0.488 400 S N 3.132 118.846 115.700 0.024 0.000 2.571 400 S HA 0.333 4.796 4.470 -0.013 0.000 0.284 400 S C -1.780 172.890 174.600 0.117 0.000 1.128 400 S CA -0.810 57.435 58.200 0.074 0.000 0.970 400 S CB 1.143 64.391 63.200 0.079 0.000 1.039 400 S HN 0.677 nan 8.310 nan 0.000 0.485 401 E N 2.260 122.551 120.200 0.151 0.000 2.293 401 E HA 0.366 4.708 4.350 -0.013 0.000 0.270 401 E C -1.282 175.392 176.600 0.123 0.000 0.879 401 E CA -0.971 55.509 56.400 0.133 0.000 0.756 401 E CB 2.067 31.811 29.700 0.074 0.000 1.208 401 E HN 0.525 nan 8.360 nan 0.000 0.428 402 L N 2.634 123.852 121.223 -0.008 0.000 2.513 402 L HA 0.035 4.367 4.340 -0.013 0.000 0.272 402 L C -0.003 176.804 176.870 -0.106 0.000 1.187 402 L CA 0.724 55.360 54.840 -0.341 0.000 0.895 402 L CB 0.213 42.084 42.059 -0.313 0.000 1.147 402 L HN 0.772 nan 8.230 nan 0.000 0.483 403 W N 5.102 126.218 121.300 -0.308 0.000 2.798 403 W HA 0.582 5.235 4.660 -0.013 0.000 0.260 403 W C 0.062 176.479 176.519 -0.169 0.000 1.165 403 W CA 0.624 57.876 57.345 -0.156 0.000 1.501 403 W CB 0.325 29.774 29.460 -0.017 0.000 1.023 403 W HN 0.664 nan 8.180 nan 0.000 0.615 404 A N 1.244 124.018 122.820 -0.076 0.000 2.594 404 A HA 0.650 4.962 4.320 -0.013 0.000 0.295 404 A C -1.602 175.893 177.584 -0.149 0.000 1.071 404 A CA -0.762 51.153 52.037 -0.204 0.000 0.685 404 A CB 1.642 20.534 19.000 -0.179 0.000 1.285 404 A HN -0.016 nan 8.150 nan 0.000 0.405 405 K N 1.402 121.713 120.400 -0.148 0.000 2.535 405 K HA 0.572 4.885 4.320 -0.013 0.000 0.251 405 K C -1.628 174.915 176.600 -0.096 0.000 0.942 405 K CA -0.540 55.679 56.287 -0.113 0.000 0.798 405 K CB 2.070 34.500 32.500 -0.117 0.000 1.267 405 K HN 0.521 nan 8.250 nan 0.000 0.434 406 V N 3.448 123.315 119.914 -0.079 0.000 2.470 406 V HA 0.082 4.194 4.120 -0.013 0.000 0.276 406 V C -0.442 175.610 176.094 -0.071 0.000 1.040 406 V CA -0.160 62.102 62.300 -0.063 0.000 1.008 406 V CB 0.842 32.639 31.823 -0.043 0.000 0.990 406 V HN 0.773 nan 8.190 nan 0.000 0.477 407 D N 3.887 124.260 120.400 -0.045 0.000 2.277 407 D HA 0.490 5.122 4.640 -0.013 0.000 0.249 407 D C -0.519 175.782 176.300 0.001 0.000 1.134 407 D CA 0.173 54.153 54.000 -0.032 0.000 0.863 407 D CB 1.492 42.278 40.800 -0.025 0.000 1.143 407 D HN 0.333 nan 8.370 nan 0.000 0.458 408 V N 4.421 124.337 119.914 0.003 0.000 2.709 408 V HA 0.388 4.500 4.120 -0.013 0.000 0.308 408 V C -2.142 173.993 176.094 0.069 0.000 1.062 408 V CA -1.566 60.772 62.300 0.062 0.000 0.901 408 V CB 2.186 34.057 31.823 0.081 0.000 1.003 408 V HN 0.516 nan 8.190 nan 0.000 0.425 409 P HA 0.307 nan 4.420 nan 0.000 0.252 409 P C -0.841 176.517 177.300 0.096 0.000 1.727 409 P CA 0.018 63.162 63.100 0.073 0.000 1.134 409 P CB -0.156 31.582 31.700 0.064 0.000 1.876 410 M N -0.228 119.436 119.600 0.106 0.000 2.644 410 M HA 0.530 5.002 4.480 -0.013 0.000 0.273 410 M C -1.318 175.064 176.300 0.138 0.000 1.253 410 M CA -0.951 54.443 55.300 0.156 0.000 0.852 410 M CB 1.983 34.721 32.600 0.229 0.000 1.708 410 M HN -0.262 nan 8.290 nan 0.000 0.471 411 N N 1.014 119.814 118.700 0.167 0.000 2.564 411 N HA 0.506 5.238 4.740 -0.013 0.000 0.248 411 N C -2.454 173.140 175.510 0.141 0.000 0.986 411 N CA -2.105 51.004 53.050 0.097 0.000 0.921 411 N CB 1.510 40.007 38.487 0.017 0.000 1.136 411 N HN 0.397 nan 8.380 nan 0.000 0.509 412 P HA -0.076 nan 4.420 nan 0.000 0.219 412 P C 0.604 177.997 177.300 0.155 0.000 1.146 412 P CA 0.985 64.240 63.100 0.259 0.000 0.808 412 P CB 0.470 32.268 31.700 0.164 0.000 0.779 413 E N -0.322 119.901 120.200 0.039 0.000 2.409 413 E HA -0.132 4.210 4.350 -0.013 0.000 0.198 413 E C 1.711 178.250 176.600 -0.101 0.000 1.024 413 E CA 0.717 57.114 56.400 -0.006 0.000 0.861 413 E CB -0.392 29.304 29.700 -0.006 0.000 0.788 413 E HN 0.510 nan 8.360 nan 0.000 0.521 414 Q N -0.619 119.008 119.800 -0.289 0.000 2.435 414 Q HA -0.027 4.305 4.340 -0.013 0.000 0.207 414 Q C -0.249 175.413 176.000 -0.563 0.000 0.956 414 Q CA 0.592 56.090 55.803 -0.509 0.000 0.917 414 Q CB 0.238 28.525 28.738 -0.752 0.000 0.997 414 Q HN 0.229 nan 8.270 nan 0.000 0.497 415 Y N -0.024 120.312 120.300 0.061 0.000 2.562 415 Y HA 0.353 4.896 4.550 -0.012 0.000 0.343 415 Y C -0.122 175.791 175.900 0.021 0.000 1.025 415 Y CA -1.290 56.839 58.100 0.048 0.000 1.082 415 Y CB 1.245 39.749 38.460 0.074 0.000 1.264 415 Y HN -0.125 nan 8.280 nan 0.000 0.478 416 Q N -0.384 119.475 119.800 0.100 0.000 2.456 416 Q HA 0.880 5.212 4.340 -0.013 0.000 0.283 416 Q C -2.160 173.798 176.000 -0.070 0.000 1.084 416 Q CA -1.241 54.572 55.803 0.017 0.000 0.801 416 Q CB 2.635 31.369 28.738 -0.008 0.000 1.434 416 Q HN 0.437 nan 8.270 nan 0.000 0.419 417 V N 1.290 121.222 119.914 0.030 0.000 2.444 417 V HA 0.376 4.488 4.120 -0.013 0.000 0.294 417 V C -0.727 175.438 176.094 0.120 0.000 1.022 417 V CA -0.649 61.692 62.300 0.067 0.000 0.850 417 V CB 1.462 33.396 31.823 0.186 0.000 0.992 417 V HN 0.783 nan 8.190 nan 0.000 0.426 418 E N 3.220 123.497 120.200 0.128 0.000 2.222 418 E HA 0.571 4.913 4.350 -0.013 0.000 0.272 418 E C -0.850 175.859 176.600 0.181 0.000 0.982 418 E CA -0.744 55.761 56.400 0.176 0.000 0.842 418 E CB 2.427 32.260 29.700 0.222 0.000 1.144 418 E HN 0.652 nan 8.360 nan 0.000 0.397 419 Q N 2.090 121.959 119.800 0.115 0.000 2.325 419 Q HA 0.430 4.762 4.340 -0.013 0.000 0.270 419 Q C -1.177 174.669 176.000 -0.257 0.000 1.020 419 Q CA -0.686 55.052 55.803 -0.108 0.000 0.785 419 Q CB 1.641 30.318 28.738 -0.101 0.000 1.259 419 Q HN 0.487 nan 8.270 nan 0.000 0.452 420 V N 0.513 120.153 119.914 -0.455 0.000 3.046 420 V HA 0.768 4.881 4.120 -0.013 0.000 0.316 420 V C -1.259 174.321 176.094 -0.857 0.000 1.104 420 V CA -0.834 61.225 62.300 -0.401 0.000 1.006 420 V CB 1.777 33.541 31.823 -0.098 0.000 1.058 420 V HN 0.664 nan 8.190 nan 0.000 0.440 421 F N 2.563 122.475 119.950 -0.062 0.000 2.536 421 F HA 0.763 5.282 4.527 -0.013 0.000 0.322 421 F C -0.459 175.288 175.800 -0.089 0.000 1.144 421 F CA -0.595 57.342 58.000 -0.105 0.000 0.924 421 F CB 1.629 40.591 39.000 -0.063 0.000 1.181 421 F HN 0.782 nan 8.300 nan 0.000 0.438 422 Y N 0.813 121.081 120.300 -0.052 0.000 2.562 422 Y HA 0.924 5.466 4.550 -0.013 0.000 0.343 422 Y C -0.752 175.191 175.900 0.072 0.000 1.025 422 Y CA -2.114 55.959 58.100 -0.045 0.000 1.082 422 Y CB 1.085 39.391 38.460 -0.257 0.000 1.264 422 Y HN 0.698 nan 8.280 nan 0.000 0.478 423 A N 2.238 125.187 122.820 0.214 0.000 2.301 423 A HA 0.531 4.843 4.320 -0.013 0.000 0.298 423 A C 0.202 177.918 177.584 0.219 0.000 1.185 423 A CA -0.408 51.709 52.037 0.133 0.000 0.830 423 A CB 0.446 19.523 19.000 0.127 0.000 1.112 423 A HN 0.834 nan 8.150 nan 0.000 0.508 424 S N 0.824 116.598 115.700 0.124 0.000 2.634 424 S HA 0.164 4.627 4.470 -0.013 0.000 0.261 424 S C 1.555 176.222 174.600 0.113 0.000 1.271 424 S CA -0.218 58.074 58.200 0.154 0.000 0.985 424 S CB 0.688 63.933 63.200 0.075 0.000 0.968 424 S HN 0.763 nan 8.310 nan 0.000 0.568 425 K N 0.411 120.874 120.400 0.106 0.000 2.089 425 K HA -0.193 4.119 4.320 -0.013 0.000 0.210 425 K C 1.063 177.692 176.600 0.049 0.000 1.048 425 K CA 2.173 58.506 56.287 0.077 0.000 0.926 425 K CB -0.312 32.233 32.500 0.075 0.000 0.714 425 K HN 0.751 nan 8.250 nan 0.000 0.448 426 D N -1.961 118.457 120.400 0.031 0.000 2.340 426 D HA 0.033 4.665 4.640 -0.013 0.000 0.220 426 D C 1.017 177.325 176.300 0.014 0.000 1.039 426 D CA 0.852 54.860 54.000 0.013 0.000 0.866 426 D CB 0.390 41.185 40.800 -0.008 0.000 0.913 426 D HN 0.408 nan 8.370 nan 0.000 0.523 427 G N -0.548 108.268 108.800 0.027 0.000 2.213 427 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.236 427 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.236 427 G C 0.486 175.397 174.900 0.018 0.000 0.991 427 G CA 0.166 45.282 45.100 0.027 0.000 0.629 427 G HN 0.449 nan 8.290 nan 0.000 0.517 428 T N 3.259 117.819 114.554 0.009 0.000 2.905 428 T HA 0.356 4.698 4.350 -0.013 0.000 0.299 428 T C 0.405 175.115 174.700 0.016 0.000 1.024 428 T CA 0.413 62.524 62.100 0.018 0.000 1.151 428 T CB 0.757 69.619 68.868 -0.011 0.000 0.987 428 T HN 0.210 nan 8.240 nan 0.000 0.535 429 K N 3.671 124.089 120.400 0.031 0.000 2.285 429 K HA 0.378 4.691 4.320 -0.013 0.000 0.286 429 K C -0.536 176.112 176.600 0.080 0.000 1.072 429 K CA -0.383 55.906 56.287 0.003 0.000 0.913 429 K CB 0.939 33.425 32.500 -0.024 0.000 1.067 429 K HN 0.308 nan 8.250 nan 0.000 0.479 430 V N 5.780 125.599 119.914 -0.158 0.000 2.435 430 V HA 0.298 4.411 4.120 -0.013 0.000 0.290 430 V C -2.186 173.788 176.094 -0.200 0.000 1.030 430 V CA -2.239 59.989 62.300 -0.120 0.000 0.881 430 V CB 1.670 33.183 31.823 -0.517 0.000 0.983 430 V HN 0.549 nan 8.190 nan 0.000 0.445 431 P HA 0.470 nan 4.420 nan 0.000 0.277 431 P C -0.761 176.372 177.300 -0.277 0.000 1.240 431 P CA -0.528 62.407 63.100 -0.275 0.000 0.798 431 P CB 0.757 32.312 31.700 -0.242 0.000 0.979 432 M N 2.083 121.415 119.600 -0.446 0.000 2.371 432 M HA 0.472 4.945 4.480 -0.013 0.000 0.287 432 M C -1.783 174.265 176.300 -0.421 0.000 1.149 432 M CA -0.668 54.457 55.300 -0.291 0.000 0.929 432 M CB 1.249 33.808 32.600 -0.068 0.000 1.683 432 M HN 0.004 nan 8.290 nan 0.000 0.470 433 F N 3.514 123.402 119.950 -0.102 0.000 2.396 433 F HA 0.625 5.144 4.527 -0.013 0.000 0.343 433 F C -0.189 175.465 175.800 -0.244 0.000 1.104 433 F CA -0.509 57.404 58.000 -0.144 0.000 1.161 433 F CB 1.385 40.317 39.000 -0.113 0.000 1.146 433 F HN 0.207 nan 8.300 nan 0.000 0.522 434 V N 3.994 123.909 119.914 0.002 0.000 2.483 434 V HA 0.556 4.668 4.120 -0.013 0.000 0.297 434 V C -0.715 175.367 176.094 -0.020 0.000 1.027 434 V CA -0.799 61.464 62.300 -0.060 0.000 0.855 434 V CB 1.762 33.533 31.823 -0.087 0.000 0.995 434 V HN 0.512 nan 8.190 nan 0.000 0.424 435 V N 5.259 125.157 119.914 -0.026 0.000 2.540 435 V HA 0.814 4.926 4.120 -0.013 0.000 0.302 435 V C -0.561 175.615 176.094 0.137 0.000 1.035 435 V CA -0.477 61.800 62.300 -0.038 0.000 0.873 435 V CB 1.712 33.493 31.823 -0.070 0.000 0.992 435 V HN 1.233 nan 8.190 nan 0.000 0.428 436 H N 1.646 120.827 119.070 0.185 0.000 2.950 436 H HA 0.649 5.197 4.556 -0.013 0.000 0.307 436 H C -0.656 174.845 175.328 0.287 0.000 1.403 436 H CA -1.209 54.971 56.048 0.219 0.000 1.145 436 H CB 0.837 30.718 29.762 0.198 0.000 1.844 436 H HN 0.428 nan 8.280 nan 0.000 0.515 437 R N 0.831 121.596 120.500 0.442 0.000 2.698 437 R HA 0.072 4.405 4.340 -0.013 0.000 0.266 437 R C 0.743 177.230 176.300 0.312 0.000 1.026 437 R CA -0.132 56.150 56.100 0.305 0.000 1.102 437 R CB 0.538 30.946 30.300 0.179 0.000 0.978 437 R HN 0.678 nan 8.270 nan 0.000 0.436 438 K N 1.346 121.836 120.400 0.149 0.000 2.103 438 K HA -0.180 4.133 4.320 -0.013 0.000 0.207 438 K C 0.958 177.641 176.600 0.138 0.000 1.048 438 K CA 1.904 58.279 56.287 0.147 0.000 0.930 438 K CB -0.033 32.502 32.500 0.059 0.000 0.716 438 K HN 0.638 nan 8.250 nan 0.000 0.444 439 D N 0.644 121.096 120.400 0.086 0.000 2.319 439 D HA -0.046 4.587 4.640 -0.013 0.000 0.230 439 D C 0.343 176.669 176.300 0.044 0.000 1.094 439 D CA -0.253 53.776 54.000 0.050 0.000 0.856 439 D CB -0.416 40.393 40.800 0.015 0.000 0.915 439 D HN -0.046 nan 8.370 nan 0.000 0.517 440 L N 1.237 122.509 121.223 0.081 0.000 2.578 440 L HA 0.021 4.353 4.340 -0.013 0.000 0.279 440 L C 0.144 176.992 176.870 -0.037 0.000 1.227 440 L CA 0.310 55.159 54.840 0.015 0.000 0.900 440 L CB 0.233 42.268 42.059 -0.041 0.000 1.144 440 L HN -0.091 nan 8.230 nan 0.000 0.496 441 K N 6.210 126.581 120.400 -0.048 0.000 2.297 441 K HA 0.234 4.546 4.320 -0.013 0.000 0.286 441 K C -0.254 176.286 176.600 -0.101 0.000 1.053 441 K CA -0.577 55.671 56.287 -0.065 0.000 0.940 441 K CB 0.600 33.068 32.500 -0.053 0.000 1.019 441 K HN 0.457 nan 8.250 nan 0.000 0.475 442 R N 3.411 123.832 120.500 -0.132 0.000 3.657 442 R HA 0.001 4.334 4.340 -0.013 0.000 0.220 442 R C -0.076 176.135 176.300 -0.149 0.000 1.548 442 R CA 0.054 56.036 56.100 -0.197 0.000 1.465 442 R CB -0.330 29.812 30.300 -0.262 0.000 1.330 442 R HN 0.721 nan 8.270 nan 0.000 0.707 443 D N -0.977 119.357 120.400 -0.110 0.000 2.431 443 D HA 0.070 4.702 4.640 -0.013 0.000 0.213 443 D C 1.006 177.265 176.300 -0.069 0.000 1.130 443 D CA 0.033 53.985 54.000 -0.081 0.000 0.834 443 D CB 0.461 41.224 40.800 -0.062 0.000 0.985 443 D HN 0.382 nan 8.370 nan 0.000 0.504 444 G N 0.984 109.740 108.800 -0.075 0.000 2.153 444 G HA2 -0.356 3.596 3.960 -0.013 0.000 0.252 444 G HA3 -0.356 3.596 3.960 -0.013 0.000 0.252 444 G C 0.617 175.504 174.900 -0.020 0.000 0.994 444 G CA 0.417 45.488 45.100 -0.048 0.000 0.698 444 G HN 0.516 nan 8.290 nan 0.000 0.521 445 N N -0.506 118.183 118.700 -0.018 0.000 2.116 445 N HA 0.482 5.215 4.740 -0.013 0.000 0.230 445 N C 0.857 176.363 175.510 -0.007 0.000 1.326 445 N CA 0.929 53.972 53.050 -0.011 0.000 0.867 445 N CB 0.360 38.832 38.487 -0.026 0.000 1.174 445 N HN 0.831 nan 8.380 nan 0.000 0.506 446 A N 1.368 124.191 122.820 0.006 0.000 2.440 446 A HA 0.423 4.736 4.320 -0.013 0.000 0.251 446 A C -2.305 175.295 177.584 0.027 0.000 1.089 446 A CA -0.829 51.206 52.037 -0.004 0.000 0.779 446 A CB -0.176 18.839 19.000 0.026 0.000 1.022 446 A HN 0.149 nan 8.150 nan 0.000 0.492 447 P HA 0.222 nan 4.420 nan 0.000 0.267 447 P C -0.404 177.054 177.300 0.263 0.000 1.205 447 P CA 0.455 63.589 63.100 0.056 0.000 0.765 447 P CB 0.704 32.252 31.700 -0.255 0.000 0.828 448 T N 3.745 118.599 114.554 0.499 0.000 2.886 448 T HA 0.511 4.853 4.350 -0.013 0.000 0.292 448 T C -0.896 174.123 174.700 0.531 0.000 1.012 448 T CA -0.376 62.040 62.100 0.527 0.000 0.982 448 T CB 1.026 70.056 68.868 0.270 0.000 1.018 448 T HN 0.148 nan 8.240 nan 0.000 0.451 449 L N 4.150 125.652 121.223 0.463 0.000 2.343 449 L HA 0.761 5.093 4.340 -0.013 0.000 0.278 449 L C -1.554 175.417 176.870 0.167 0.000 0.996 449 L CA -0.899 54.054 54.840 0.190 0.000 0.831 449 L CB 1.244 43.231 42.059 -0.119 0.000 1.232 449 L HN 0.557 nan 8.230 nan 0.000 0.413 450 L N 6.042 127.355 121.223 0.150 0.000 2.305 450 L HA 0.540 4.872 4.340 -0.013 0.000 0.284 450 L C -1.684 175.387 176.870 0.334 0.000 1.013 450 L CA -0.236 54.672 54.840 0.112 0.000 0.819 450 L CB 1.208 43.259 42.059 -0.013 0.000 1.227 450 L HN 0.621 nan 8.230 nan 0.000 0.417 451 Y N 4.352 124.737 120.300 0.142 0.000 2.409 451 Y HA 0.863 5.405 4.550 -0.013 0.000 0.339 451 Y C -0.032 176.046 175.900 0.297 0.000 1.033 451 Y CA -0.516 57.732 58.100 0.247 0.000 1.094 451 Y CB 1.959 40.505 38.460 0.143 0.000 1.210 451 Y HN 0.761 nan 8.280 nan 0.000 0.456 452 G N 3.285 111.974 108.800 -0.185 0.000 2.660 452 G HA2 0.336 4.288 3.960 -0.013 0.000 0.290 452 G HA3 0.336 4.288 3.960 -0.013 0.000 0.290 452 G C -1.989 172.642 174.900 -0.448 0.000 1.432 452 G CA -0.422 44.464 45.100 -0.357 0.000 0.807 452 G HN 0.636 nan 8.290 nan 0.000 0.485 453 Y N -0.185 119.860 120.300 -0.424 0.000 3.274 453 Y HA 0.473 5.016 4.550 -0.012 0.000 0.174 453 Y C 1.380 177.143 175.900 -0.228 0.000 0.880 453 Y CA 1.509 59.424 58.100 -0.307 0.000 1.793 453 Y CB 0.583 38.899 38.460 -0.241 0.000 1.409 453 Y HN 1.747 nan 8.280 nan 0.000 0.368 454 G N 1.038 109.810 108.800 -0.048 0.000 2.643 454 G HA2 0.380 4.333 3.960 -0.013 0.000 0.280 454 G HA3 0.380 4.333 3.960 -0.013 0.000 0.280 454 G C -0.072 174.690 174.900 -0.230 0.000 1.120 454 G CA 0.340 45.351 45.100 -0.148 0.000 1.165 454 G HN 1.407 nan 8.290 nan 0.000 0.540 455 G N -1.057 107.702 108.800 -0.069 0.000 2.340 455 G HA2 0.619 4.571 3.960 -0.013 0.000 0.298 455 G HA3 0.619 4.571 3.960 -0.013 0.000 0.298 455 G C -0.013 174.919 174.900 0.053 0.000 1.498 455 G CA 0.199 45.210 45.100 -0.148 0.000 0.847 455 G HN 1.528 nan 8.290 nan 0.000 0.594 456 F N -0.352 119.439 119.950 -0.265 0.000 3.034 456 F HA -0.247 4.272 4.527 -0.013 0.000 0.286 456 F C 1.335 176.818 175.800 -0.528 0.000 0.804 456 F CA 1.242 58.898 58.000 -0.573 0.000 1.161 456 F CB -1.522 36.955 39.000 -0.872 0.000 1.317 456 F HN 1.052 nan 8.300 nan 0.000 0.453 457 N N -1.187 117.210 118.700 -0.506 0.000 2.753 457 N HA -0.192 4.541 4.740 -0.013 0.000 0.251 457 N C -0.430 175.036 175.510 -0.073 0.000 1.097 457 N CA 0.958 53.797 53.050 -0.352 0.000 0.786 457 N CB -0.771 37.488 38.487 -0.380 0.000 1.137 457 N HN 0.265 nan 8.380 nan 0.000 0.566 458 V N 1.140 121.048 119.914 -0.009 0.000 2.530 458 V HA 0.282 4.394 4.120 -0.013 0.000 0.282 458 V C 0.447 176.547 176.094 0.009 0.000 1.048 458 V CA -0.609 61.678 62.300 -0.022 0.000 0.997 458 V CB 1.368 33.117 31.823 -0.123 0.000 0.987 458 V HN 0.207 nan 8.190 nan 0.000 0.477 459 N N 4.873 123.565 118.700 -0.013 0.000 2.430 459 N HA 0.435 5.168 4.740 -0.013 0.000 0.292 459 N C -0.576 174.943 175.510 0.015 0.000 1.051 459 N CA -0.618 52.439 53.050 0.011 0.000 0.917 459 N CB 1.588 40.071 38.487 -0.008 0.000 1.164 459 N HN 0.452 nan 8.380 nan 0.000 0.484 460 M N 1.813 121.455 119.600 0.070 0.000 2.105 460 M HA 0.268 4.741 4.480 -0.013 0.000 0.350 460 M C 0.317 176.737 176.300 0.201 0.000 1.308 460 M CA 0.126 55.502 55.300 0.128 0.000 1.108 460 M CB -0.085 32.615 32.600 0.168 0.000 1.622 460 M HN 0.383 nan 8.290 nan 0.000 0.468 461 E N 1.254 121.513 120.200 0.099 0.000 2.355 461 E HA 0.655 4.998 4.350 -0.013 0.000 0.261 461 E C -0.390 176.012 176.600 -0.330 0.000 0.943 461 E CA -0.857 55.527 56.400 -0.026 0.000 0.806 461 E CB 1.510 31.154 29.700 -0.094 0.000 1.286 461 E HN 0.686 nan 8.360 nan 0.000 0.424 462 A N 2.158 124.561 122.820 -0.695 0.000 3.051 462 A HA 0.075 4.387 4.320 -0.013 0.000 0.257 462 A C -0.267 176.743 177.584 -0.958 0.000 1.785 462 A CA -0.280 50.885 52.037 -1.454 0.000 1.420 462 A CB -1.049 17.262 19.000 -1.150 0.000 1.063 462 A HN 0.346 nan 8.150 nan 0.000 0.630 463 N N 0.396 118.697 118.700 -0.664 0.000 2.508 463 N HA 0.142 4.874 4.740 -0.013 0.000 0.264 463 N C -0.562 174.778 175.510 -0.283 0.000 1.216 463 N CA 0.121 52.965 53.050 -0.343 0.000 0.943 463 N CB 0.454 38.832 38.487 -0.181 0.000 1.113 463 N HN 0.462 nan 8.380 nan 0.000 0.447 464 F N 2.107 121.900 119.950 -0.261 0.000 2.438 464 F HA 0.241 4.761 4.527 -0.012 0.000 0.356 464 F C 0.299 176.027 175.800 -0.121 0.000 1.099 464 F CA -0.403 57.502 58.000 -0.159 0.000 1.185 464 F CB 0.426 39.353 39.000 -0.122 0.000 1.115 464 F HN 0.214 nan 8.300 nan 0.000 0.526 465 R N 4.104 124.094 120.500 -0.850 0.000 2.435 465 R HA 0.177 4.510 4.340 -0.013 0.000 0.308 465 R C 0.891 176.582 176.300 -1.014 0.000 0.975 465 R CA 0.019 55.670 56.100 -0.749 0.000 0.867 465 R CB 1.541 31.560 30.300 -0.468 0.000 1.171 465 R HN 0.824 nan 8.270 nan 0.000 0.470 466 S N 0.426 115.609 115.700 -0.863 0.000 2.474 466 S HA -0.168 4.295 4.470 -0.013 0.000 0.235 466 S C 1.811 176.389 174.600 -0.036 0.000 0.997 466 S CA 1.264 59.230 58.200 -0.389 0.000 0.949 466 S CB -0.027 63.232 63.200 0.098 0.000 0.766 466 S HN 0.617 nan 8.310 nan 0.000 0.517 467 S N 2.928 118.607 115.700 -0.035 0.000 2.442 467 S HA -0.074 4.389 4.470 -0.013 0.000 0.236 467 S C 1.834 176.386 174.600 -0.080 0.000 1.007 467 S CA 0.914 59.179 58.200 0.108 0.000 0.965 467 S CB -1.104 62.061 63.200 -0.057 0.000 0.773 467 S HN 0.900 nan 8.310 nan 0.000 0.504 468 I N -1.726 118.681 120.570 -0.273 0.000 3.578 468 I HA 0.206 4.368 4.170 -0.013 0.000 0.295 468 I C 1.832 177.834 176.117 -0.192 0.000 1.280 468 I CA 0.232 61.330 61.300 -0.337 0.000 1.347 468 I CB -0.333 37.332 38.000 -0.558 0.000 1.051 468 I HN 0.162 nan 8.210 nan 0.000 0.460 469 L N 1.305 122.436 121.223 -0.152 0.000 2.056 469 L HA -0.017 4.316 4.340 -0.013 0.000 0.207 469 L C -0.068 176.772 176.870 -0.050 0.000 1.078 469 L CA 1.492 56.261 54.840 -0.118 0.000 0.749 469 L CB -2.006 40.019 42.059 -0.057 0.000 0.901 469 L HN 0.233 nan 8.230 nan 0.000 0.433 470 P HA -0.236 nan 4.420 nan 0.000 0.218 470 P C 1.354 178.706 177.300 0.087 0.000 1.148 470 P CA 1.453 64.505 63.100 -0.080 0.000 0.822 470 P CB -0.156 31.369 31.700 -0.291 0.000 0.784 471 W N 0.416 121.610 121.300 -0.176 0.000 2.379 471 W HA -0.133 4.520 4.660 -0.012 0.000 0.307 471 W C 1.617 178.178 176.519 0.070 0.000 1.200 471 W CA 1.159 58.496 57.345 -0.014 0.000 1.297 471 W CB -0.702 28.696 29.460 -0.103 0.000 1.140 471 W HN -0.145 nan 8.180 nan 0.000 0.507 472 L N 0.447 121.752 121.223 0.137 0.000 2.083 472 L HA -0.237 4.095 4.340 -0.013 0.000 0.209 472 L C 2.036 178.983 176.870 0.129 0.000 1.083 472 L CA 1.506 56.416 54.840 0.117 0.000 0.752 472 L CB -1.072 41.039 42.059 0.087 0.000 0.899 472 L HN -0.162 nan 8.230 nan 0.000 0.433 473 D N 0.380 120.855 120.400 0.125 0.000 2.264 473 D HA -0.077 4.556 4.640 -0.013 0.000 0.208 473 D C 1.974 178.276 176.300 0.003 0.000 0.966 473 D CA 1.172 55.233 54.000 0.102 0.000 0.864 473 D CB 0.120 40.975 40.800 0.091 0.000 0.933 473 D HN 0.280 nan 8.370 nan 0.000 0.499 474 A N -0.294 122.497 122.820 -0.048 0.000 2.238 474 A HA 0.426 4.739 4.320 -0.013 0.000 0.208 474 A C 1.653 179.122 177.584 -0.192 0.000 1.177 474 A CA 0.868 52.819 52.037 -0.144 0.000 0.804 474 A CB -0.209 18.685 19.000 -0.176 0.000 0.823 474 A HN 0.216 nan 8.150 nan 0.000 0.482 475 G N -1.828 106.889 108.800 -0.138 0.000 2.131 475 G HA2 -0.007 3.945 3.960 -0.013 0.000 0.223 475 G HA3 -0.007 3.945 3.960 -0.013 0.000 0.223 475 G C 0.616 175.404 174.900 -0.188 0.000 0.990 475 G CA 0.164 45.195 45.100 -0.115 0.000 0.671 475 G HN 1.316 nan 8.290 nan 0.000 0.521 476 G N -1.244 107.336 108.800 -0.367 0.000 2.537 476 G HA2 0.655 4.608 3.960 -0.013 0.000 0.273 476 G HA3 0.655 4.608 3.960 -0.013 0.000 0.273 476 G C -0.178 174.702 174.900 -0.033 0.000 1.189 476 G CA 0.029 44.788 45.100 -0.570 0.000 0.881 476 G HN 0.956 nan 8.290 nan 0.000 0.535 477 V N 0.645 120.692 119.914 0.222 0.000 2.555 477 V HA 0.379 4.491 4.120 -0.013 0.000 0.302 477 V C -1.124 175.306 176.094 0.560 0.000 1.038 477 V CA -0.744 61.769 62.300 0.355 0.000 0.887 477 V CB 1.491 33.445 31.823 0.219 0.000 0.991 477 V HN 0.657 nan 8.190 nan 0.000 0.434 478 Y N 3.726 124.185 120.300 0.266 0.000 2.341 478 Y HA 0.778 5.321 4.550 -0.013 0.000 0.338 478 Y C -0.069 175.842 175.900 0.018 0.000 0.965 478 Y CA -0.859 57.332 58.100 0.152 0.000 1.108 478 Y CB 1.453 39.962 38.460 0.081 0.000 1.180 478 Y HN 0.757 nan 8.280 nan 0.000 0.458 479 A N 5.123 127.699 122.820 -0.407 0.000 2.386 479 A HA 0.829 5.142 4.320 -0.013 0.000 0.311 479 A C -1.919 175.422 177.584 -0.405 0.000 1.068 479 A CA -0.698 51.125 52.037 -0.356 0.000 0.743 479 A CB 1.396 20.288 19.000 -0.180 0.000 1.258 479 A HN 0.549 nan 8.150 nan 0.000 0.429 480 V N 1.605 121.389 119.914 -0.217 0.000 2.482 480 V HA 0.645 4.758 4.120 -0.013 0.000 0.295 480 V C 0.350 176.506 176.094 0.105 0.000 1.026 480 V CA -0.391 61.918 62.300 0.014 0.000 0.856 480 V CB 1.235 33.176 31.823 0.198 0.000 1.001 480 V HN 1.269 nan 8.190 nan 0.000 0.424 481 A N 3.508 126.409 122.820 0.135 0.000 2.309 481 A HA 0.623 4.936 4.320 -0.013 0.000 0.298 481 A C 0.148 177.830 177.584 0.163 0.000 1.165 481 A CA -0.532 51.610 52.037 0.174 0.000 0.821 481 A CB 0.149 19.327 19.000 0.297 0.000 1.102 481 A HN 0.881 nan 8.150 nan 0.000 0.500 482 N N 1.942 120.728 118.700 0.144 0.000 3.298 482 N HA 0.332 5.064 4.740 -0.013 0.000 0.292 482 N C -0.597 175.137 175.510 0.372 0.000 1.271 482 N CA -0.114 53.048 53.050 0.187 0.000 1.184 482 N CB 0.024 38.542 38.487 0.052 0.000 1.452 482 N HN 0.641 nan 8.380 nan 0.000 0.534 483 L N 0.478 121.852 121.223 0.251 0.000 2.483 483 L HA 0.126 4.459 4.340 -0.013 0.000 0.275 483 L C 1.300 178.162 176.870 -0.014 0.000 1.220 483 L CA -0.224 54.695 54.840 0.131 0.000 0.833 483 L CB 0.395 42.469 42.059 0.026 0.000 1.102 483 L HN 0.292 nan 8.230 nan 0.000 0.490 484 R N 0.747 120.944 120.500 -0.505 0.000 2.861 484 R HA 0.116 4.449 4.340 -0.013 0.000 0.268 484 R C 1.210 177.242 176.300 -0.448 0.000 1.027 484 R CA 0.939 56.445 56.100 -0.989 0.000 1.163 484 R CB -0.046 29.646 30.300 -1.013 0.000 1.060 484 R HN 0.950 nan 8.270 nan 0.000 0.483 485 G N -0.050 108.548 108.800 -0.337 0.000 2.336 485 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.233 485 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.233 485 G C 0.563 175.499 174.900 0.060 0.000 1.053 485 G CA -0.049 44.978 45.100 -0.121 0.000 0.625 485 G HN 0.899 nan 8.290 nan 0.000 0.511 486 G N -0.394 108.472 108.800 0.110 0.000 2.611 486 G HA2 0.544 4.496 3.960 -0.013 0.000 0.273 486 G HA3 0.544 4.496 3.960 -0.013 0.000 0.273 486 G C 1.068 176.155 174.900 0.311 0.000 1.305 486 G CA 0.286 45.514 45.100 0.213 0.000 1.010 486 G HN 1.349 nan 8.290 nan 0.000 0.509 487 G N -1.507 107.407 108.800 0.190 0.000 3.393 487 G HA2 0.269 4.222 3.960 -0.013 0.000 0.255 487 G HA3 0.269 4.222 3.960 -0.013 0.000 0.255 487 G C 0.983 175.912 174.900 0.048 0.000 1.097 487 G CA 0.138 45.323 45.100 0.141 0.000 0.780 487 G HN 0.530 nan 8.290 nan 0.000 0.540 488 E N 0.091 120.254 120.200 -0.061 0.000 2.110 488 E HA -0.084 4.258 4.350 -0.013 0.000 0.193 488 E C 0.538 176.752 176.600 -0.644 0.000 0.988 488 E CA 1.030 57.168 56.400 -0.437 0.000 0.804 488 E CB -0.125 29.191 29.700 -0.640 0.000 0.745 488 E HN 0.561 nan 8.360 nan 0.000 0.458 489 Y N -0.341 119.674 120.300 -0.476 0.000 2.708 489 Y HA 0.413 4.955 4.550 -0.013 0.000 0.287 489 Y C 0.955 176.840 175.900 -0.024 0.000 1.145 489 Y CA 0.098 58.005 58.100 -0.321 0.000 1.249 489 Y CB 0.569 38.679 38.460 -0.584 0.000 1.152 489 Y HN 0.102 nan 8.280 nan 0.000 0.532 490 G N 0.564 109.449 108.800 0.143 0.000 2.568 490 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.222 490 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.222 490 G C 0.987 176.023 174.900 0.226 0.000 1.321 490 G CA 0.050 45.243 45.100 0.154 0.000 0.893 490 G HN 0.291 nan 8.290 nan 0.000 0.569 491 K N 0.131 120.637 120.400 0.178 0.000 2.097 491 K HA 0.088 4.400 4.320 -0.013 0.000 0.206 491 K C 2.879 179.589 176.600 0.183 0.000 1.049 491 K CA 2.294 58.692 56.287 0.185 0.000 0.933 491 K CB -0.520 32.053 32.500 0.122 0.000 0.717 491 K HN 1.063 nan 8.250 nan 0.000 0.442 492 A N 0.988 123.915 122.820 0.180 0.000 1.972 492 A HA -0.188 4.124 4.320 -0.013 0.000 0.219 492 A C 1.977 179.697 177.584 0.227 0.000 1.169 492 A CA 1.089 53.222 52.037 0.161 0.000 0.635 492 A CB -0.977 18.116 19.000 0.154 0.000 0.810 492 A HN 0.713 nan 8.150 nan 0.000 0.446 493 W N -0.446 120.907 121.300 0.088 0.000 2.409 493 W HA -0.151 4.502 4.660 -0.012 0.000 0.299 493 W C 2.238 178.809 176.519 0.087 0.000 1.203 493 W CA 1.625 59.030 57.345 0.100 0.000 1.298 493 W CB -0.429 29.129 29.460 0.163 0.000 1.127 493 W HN 0.708 nan 8.180 nan 0.000 0.528 494 H N 0.093 119.258 119.070 0.159 0.000 2.293 494 H HA -0.176 4.372 4.556 -0.013 0.000 0.300 494 H C 1.613 176.893 175.328 -0.079 0.000 1.082 494 H CA 1.892 57.948 56.048 0.015 0.000 1.308 494 H CB -0.197 29.600 29.762 0.058 0.000 1.375 494 H HN -0.061 nan 8.280 nan 0.000 0.495 495 D N 0.617 120.913 120.400 -0.174 0.000 2.178 495 D HA -0.076 4.556 4.640 -0.013 0.000 0.201 495 D C 1.868 178.040 176.300 -0.213 0.000 0.980 495 D CA 1.051 54.894 54.000 -0.262 0.000 0.842 495 D CB -0.342 40.377 40.800 -0.136 0.000 0.948 495 D HN 0.470 nan 8.370 nan 0.000 0.472 496 A N -0.030 122.683 122.820 -0.179 0.000 2.252 496 A HA 0.302 4.615 4.320 -0.013 0.000 0.207 496 A C 1.632 179.039 177.584 -0.295 0.000 1.194 496 A CA 0.960 52.868 52.037 -0.214 0.000 0.809 496 A CB -0.107 18.766 19.000 -0.212 0.000 0.814 496 A HN 0.216 nan 8.150 nan 0.000 0.482 497 G N 0.023 108.633 108.800 -0.316 0.000 4.552 497 G HA2 0.436 4.388 3.960 -0.013 0.000 0.281 497 G HA3 0.436 4.388 3.960 -0.013 0.000 0.281 497 G C 0.095 174.782 174.900 -0.354 0.000 1.037 497 G CA -0.188 44.695 45.100 -0.361 0.000 0.806 497 G HN 0.613 nan 8.290 nan 0.000 0.495 498 R N -0.787 119.522 120.500 -0.319 0.000 2.831 498 R HA 0.787 5.119 4.340 -0.013 0.000 0.266 498 R C 0.194 176.383 176.300 -0.186 0.000 1.051 498 R CA -0.708 55.211 56.100 -0.303 0.000 0.943 498 R CB 0.810 30.866 30.300 -0.407 0.000 1.228 498 R HN 0.040 nan 8.270 nan 0.000 0.467 499 L N -0.875 120.289 121.223 -0.098 0.000 6.223 499 L HA -0.444 3.888 4.340 -0.013 0.000 0.053 499 L C 1.402 178.283 176.870 0.018 0.000 2.244 499 L CA 1.694 56.532 54.840 -0.004 0.000 1.647 499 L CB -1.177 40.866 42.059 -0.027 0.000 2.769 499 L HN 1.060 nan 8.230 nan 0.000 1.016 500 D N 0.081 120.481 120.400 0.000 0.000 2.350 500 D HA -0.120 4.513 4.640 -0.013 0.000 0.216 500 D C 1.123 177.405 176.300 -0.030 0.000 0.968 500 D CA 1.263 55.269 54.000 0.009 0.000 0.894 500 D CB -0.176 40.624 40.800 -0.000 0.000 0.909 500 D HN 0.454 nan 8.370 nan 0.000 0.520 501 K N 0.442 120.788 120.400 -0.091 0.000 2.397 501 K HA 0.078 4.390 4.320 -0.013 0.000 0.202 501 K C 1.504 177.953 176.600 -0.252 0.000 1.022 501 K CA -0.234 55.963 56.287 -0.149 0.000 1.141 501 K CB 0.739 33.141 32.500 -0.162 0.000 0.857 501 K HN -0.025 nan 8.250 nan 0.000 0.514 502 K N 2.074 122.312 120.400 -0.270 0.000 2.152 502 K HA -0.216 4.096 4.320 -0.013 0.000 0.206 502 K C 2.011 178.095 176.600 -0.861 0.000 1.048 502 K CA 1.436 57.397 56.287 -0.543 0.000 0.933 502 K CB 0.022 32.221 32.500 -0.502 0.000 0.721 502 K HN -0.045 nan 8.250 nan 0.000 0.447 503 Q N 0.703 120.191 119.800 -0.521 0.000 2.234 503 Q HA -0.112 4.220 4.340 -0.013 0.000 0.206 503 Q C 1.305 177.105 176.000 -0.334 0.000 0.980 503 Q CA 1.698 57.276 55.803 -0.376 0.000 0.869 503 Q CB -0.354 28.356 28.738 -0.046 0.000 0.912 503 Q HN 0.383 nan 8.270 nan 0.000 0.436 504 N N -0.748 117.763 118.700 -0.315 0.000 2.205 504 N HA -0.133 4.600 4.740 -0.013 0.000 0.186 504 N C 1.556 176.889 175.510 -0.294 0.000 1.015 504 N CA 1.433 54.334 53.050 -0.248 0.000 0.862 504 N CB -0.277 38.055 38.487 -0.259 0.000 0.986 504 N HN 0.172 nan 8.380 nan 0.000 0.429 505 V N 0.890 120.510 119.914 -0.489 0.000 2.295 505 V HA -0.195 3.917 4.120 -0.013 0.000 0.246 505 V C 1.876 177.832 176.094 -0.230 0.000 1.049 505 V CA 1.360 63.396 62.300 -0.440 0.000 1.024 505 V CB -0.697 30.739 31.823 -0.645 0.000 0.648 505 V HN 0.075 nan 8.190 nan 0.000 0.447 506 F N 0.725 120.551 119.950 -0.207 0.000 2.146 506 F HA -0.094 4.425 4.527 -0.012 0.000 0.298 506 F C 2.307 178.019 175.800 -0.147 0.000 1.096 506 F CA 0.880 58.746 58.000 -0.224 0.000 1.275 506 F CB -1.303 37.561 39.000 -0.227 0.000 1.008 506 F HN 0.215 nan 8.300 nan 0.000 0.480 507 D N 0.367 120.855 120.400 0.146 0.000 2.117 507 D HA -0.153 4.480 4.640 -0.013 0.000 0.197 507 D C 1.769 178.191 176.300 0.203 0.000 0.987 507 D CA 1.435 55.566 54.000 0.218 0.000 0.829 507 D CB -0.484 40.397 40.800 0.136 0.000 0.961 507 D HN 0.209 nan 8.370 nan 0.000 0.460 508 D N -0.318 120.163 120.400 0.136 0.000 2.149 508 D HA -0.144 4.489 4.640 -0.013 0.000 0.198 508 D C 1.774 178.284 176.300 0.351 0.000 0.990 508 D CA 0.458 54.594 54.000 0.227 0.000 0.839 508 D CB -0.363 40.498 40.800 0.103 0.000 0.948 508 D HN 0.168 nan 8.370 nan 0.000 0.460 509 F N 1.218 121.210 119.950 0.070 0.000 2.163 509 F HA -0.115 4.404 4.527 -0.013 0.000 0.297 509 F C 2.392 178.252 175.800 0.101 0.000 1.094 509 F CA 1.183 59.211 58.000 0.047 0.000 1.290 509 F CB -0.264 38.710 39.000 -0.044 0.000 1.017 509 F HN 0.036 nan 8.300 nan 0.000 0.483 510 H N -0.307 118.925 119.070 0.269 0.000 2.352 510 H HA -0.108 4.441 4.556 -0.013 0.000 0.299 510 H C 2.339 177.679 175.328 0.020 0.000 1.097 510 H CA 1.398 57.536 56.048 0.151 0.000 1.311 510 H CB -1.021 28.837 29.762 0.160 0.000 1.377 510 H HN 0.339 nan 8.280 nan 0.000 0.504 511 A N 1.058 123.995 122.820 0.195 0.000 1.969 511 A HA -0.018 4.295 4.320 -0.013 0.000 0.218 511 A C 2.707 180.143 177.584 -0.248 0.000 1.169 511 A CA 1.459 53.557 52.037 0.102 0.000 0.635 511 A CB -0.655 18.532 19.000 0.313 0.000 0.810 511 A HN 0.437 nan 8.150 nan 0.000 0.445 512 A N 0.010 122.558 122.820 -0.454 0.000 1.902 512 A HA 0.166 4.479 4.320 -0.013 0.000 0.217 512 A C 2.496 179.877 177.584 -0.337 0.000 1.181 512 A CA 1.990 53.575 52.037 -0.754 0.000 0.623 512 A CB -0.988 17.731 19.000 -0.469 0.000 0.818 512 A HN 1.021 nan 8.150 nan 0.000 0.443 513 A N -0.208 122.466 122.820 -0.243 0.000 1.933 513 A HA -0.172 4.141 4.320 -0.013 0.000 0.218 513 A C 1.912 179.433 177.584 -0.106 0.000 1.175 513 A CA 1.701 53.650 52.037 -0.147 0.000 0.628 513 A CB -0.507 18.425 19.000 -0.113 0.000 0.814 513 A HN 0.641 nan 8.150 nan 0.000 0.444 514 E N -1.770 118.377 120.200 -0.087 0.000 2.106 514 E HA -0.185 4.158 4.350 -0.013 0.000 0.192 514 E C 1.841 178.432 176.600 -0.015 0.000 0.984 514 E CA 1.325 57.694 56.400 -0.051 0.000 0.806 514 E CB -0.309 29.382 29.700 -0.016 0.000 0.750 514 E HN 0.799 nan 8.360 nan 0.000 0.458 515 Y N 1.433 121.644 120.300 -0.148 0.000 2.181 515 Y HA -0.212 4.331 4.550 -0.013 0.000 0.288 515 Y C 1.883 177.777 175.900 -0.010 0.000 1.146 515 Y CA 1.399 59.441 58.100 -0.096 0.000 1.164 515 Y CB -0.117 38.207 38.460 -0.227 0.000 0.982 515 Y HN -0.055 nan 8.280 nan 0.000 0.515 516 L N -1.099 120.173 121.223 0.082 0.000 2.131 516 L HA -0.216 4.116 4.340 -0.013 0.000 0.210 516 L C 2.246 179.164 176.870 0.080 0.000 1.092 516 L CA 0.948 55.860 54.840 0.120 0.000 0.759 516 L CB -0.620 41.477 42.059 0.062 0.000 0.903 516 L HN 0.161 nan 8.230 nan 0.000 0.435 517 V N -0.803 119.106 119.914 -0.009 0.000 2.346 517 V HA -0.241 3.872 4.120 -0.013 0.000 0.244 517 V C 2.378 178.423 176.094 -0.083 0.000 1.037 517 V CA 1.423 63.704 62.300 -0.033 0.000 1.029 517 V CB -0.471 31.325 31.823 -0.045 0.000 0.663 517 V HN 0.429 nan 8.190 nan 0.000 0.454 518 Q N -0.297 119.431 119.800 -0.120 0.000 2.112 518 Q HA -0.230 4.103 4.340 -0.013 0.000 0.206 518 Q C 2.009 177.884 176.000 -0.208 0.000 0.987 518 Q CA 1.411 57.126 55.803 -0.147 0.000 0.858 518 Q CB -0.150 28.500 28.738 -0.146 0.000 0.905 518 Q HN 0.523 nan 8.270 nan 0.000 0.420 519 Q N -0.022 119.589 119.800 -0.314 0.000 2.322 519 Q HA 0.018 4.351 4.340 -0.013 0.000 0.203 519 Q C -0.236 175.535 176.000 -0.381 0.000 0.923 519 Q CA 0.291 55.880 55.803 -0.357 0.000 0.949 519 Q CB 0.750 29.197 28.738 -0.485 0.000 1.039 519 Q HN 0.212 nan 8.270 nan 0.000 0.496 520 K N -1.425 118.830 120.400 -0.242 0.000 3.339 520 K HA -0.214 4.099 4.320 -0.013 0.000 0.299 520 K C 0.470 176.913 176.600 -0.261 0.000 1.270 520 K CA 0.682 56.834 56.287 -0.225 0.000 0.875 520 K CB -2.411 29.951 32.500 -0.230 0.000 1.298 520 K HN 0.337 nan 8.250 nan 0.000 0.485 521 Y N -0.080 120.166 120.300 -0.090 0.000 2.286 521 Y HA -0.004 4.539 4.550 -0.013 0.000 0.293 521 Y C 1.903 177.780 175.900 -0.040 0.000 1.124 521 Y CA 1.535 59.597 58.100 -0.064 0.000 1.178 521 Y CB 0.405 38.847 38.460 -0.029 0.000 1.010 521 Y HN 0.232 nan 8.280 nan 0.000 0.536 522 T N -1.464 113.162 114.554 0.121 0.000 2.665 522 T HA 0.453 4.795 4.350 -0.013 0.000 0.303 522 T C -1.960 172.761 174.700 0.035 0.000 1.334 522 T CA -0.873 61.276 62.100 0.082 0.000 1.011 522 T CB 1.478 70.421 68.868 0.124 0.000 1.573 522 T HN 0.158 nan 8.240 nan 0.000 0.492 523 Q N -0.111 119.708 119.800 0.031 0.000 2.501 523 Q HA 0.553 4.886 4.340 -0.013 0.000 0.288 523 Q C -2.569 173.439 176.000 0.013 0.000 1.051 523 Q CA -2.049 53.758 55.803 0.006 0.000 0.788 523 Q CB 1.854 30.589 28.738 -0.004 0.000 1.469 523 Q HN 0.206 nan 8.270 nan 0.000 0.416 524 P HA -0.283 nan 4.420 nan 0.000 0.216 524 P C 0.696 178.015 177.300 0.033 0.000 1.154 524 P CA 2.098 65.189 63.100 -0.015 0.000 0.865 524 P CB 0.052 31.720 31.700 -0.055 0.000 0.789 525 K N -1.152 119.264 120.400 0.027 0.000 2.504 525 K HA -0.019 4.294 4.320 -0.013 0.000 0.195 525 K C 1.263 177.897 176.600 0.056 0.000 1.036 525 K CA 0.879 57.189 56.287 0.039 0.000 0.984 525 K CB -0.081 32.431 32.500 0.020 0.000 0.788 525 K HN 0.004 nan 8.250 nan 0.000 0.488 526 R N 0.846 121.388 120.500 0.071 0.000 2.509 526 R HA 0.223 4.556 4.340 -0.013 0.000 0.300 526 R C -0.507 175.891 176.300 0.165 0.000 0.985 526 R CA -0.328 55.833 56.100 0.103 0.000 1.092 526 R CB 0.247 30.592 30.300 0.075 0.000 1.237 526 R HN 0.156 nan 8.270 nan 0.000 0.546 527 L N 0.863 122.180 121.223 0.157 0.000 2.313 527 L HA 0.641 4.974 4.340 -0.013 0.000 0.283 527 L C -0.814 176.191 176.870 0.225 0.000 1.013 527 L CA -0.739 54.218 54.840 0.196 0.000 0.816 527 L CB 1.606 43.756 42.059 0.152 0.000 1.236 527 L HN 0.054 nan 8.230 nan 0.000 0.419 528 A N 6.103 129.061 122.820 0.229 0.000 2.340 528 A HA 0.846 5.159 4.320 -0.013 0.000 0.331 528 A C -0.685 177.008 177.584 0.181 0.000 1.140 528 A CA -0.654 51.497 52.037 0.191 0.000 0.801 528 A CB 0.953 20.033 19.000 0.132 0.000 1.234 528 A HN 0.827 nan 8.150 nan 0.000 0.469 529 I N -1.350 119.314 120.570 0.157 0.000 2.603 529 I HA 0.786 4.949 4.170 -0.013 0.000 0.300 529 I C -1.155 175.088 176.117 0.210 0.000 1.017 529 I CA -0.885 60.530 61.300 0.191 0.000 1.098 529 I CB 1.920 39.990 38.000 0.117 0.000 1.279 529 I HN 0.653 nan 8.210 nan 0.000 0.437 530 Y N 3.210 123.617 120.300 0.178 0.000 2.442 530 Y HA 0.834 5.377 4.550 -0.012 0.000 0.344 530 Y C -0.485 175.543 175.900 0.213 0.000 0.976 530 Y CA -0.471 57.705 58.100 0.127 0.000 1.040 530 Y CB 2.211 40.708 38.460 0.061 0.000 1.228 530 Y HN 0.961 nan 8.280 nan 0.000 0.451 531 G N 1.799 110.312 108.800 -0.479 0.000 2.698 531 G HA2 0.542 4.494 3.960 -0.013 0.000 0.293 531 G HA3 0.542 4.494 3.960 -0.013 0.000 0.293 531 G C -1.608 173.007 174.900 -0.475 0.000 1.437 531 G CA -0.486 44.472 45.100 -0.237 0.000 0.852 531 G HN 0.999 nan 8.290 nan 0.000 0.499 532 G N -0.821 107.915 108.800 -0.107 0.000 2.542 532 G HA2 0.675 4.628 3.960 -0.013 0.000 0.311 532 G HA3 0.675 4.628 3.960 -0.013 0.000 0.311 532 G C 0.278 175.162 174.900 -0.028 0.000 1.298 532 G CA 0.924 45.956 45.100 -0.112 0.000 0.973 532 G HN 1.953 nan 8.290 nan 0.000 0.487 533 S N 1.315 116.965 115.700 -0.083 0.000 4.151 533 S HA -0.371 4.092 4.470 -0.013 0.000 0.622 533 S C 1.955 176.422 174.600 -0.221 0.000 1.877 533 S CA 1.976 60.144 58.200 -0.054 0.000 4.244 533 S CB -1.548 61.734 63.200 0.137 0.000 0.203 533 S HN 1.333 nan 8.310 nan 0.000 0.468 534 N N 1.387 119.899 118.700 -0.313 0.000 2.289 534 N HA 0.048 4.780 4.740 -0.013 0.000 0.184 534 N C 1.610 176.830 175.510 -0.483 0.000 1.016 534 N CA 2.349 55.142 53.050 -0.429 0.000 0.872 534 N CB -0.915 37.177 38.487 -0.659 0.000 0.973 534 N HN 0.644 nan 8.380 nan 0.000 0.433 535 G N -1.027 107.535 108.800 -0.397 0.000 2.448 535 G HA2 -0.064 3.889 3.960 -0.013 0.000 0.218 535 G HA3 -0.064 3.889 3.960 -0.013 0.000 0.218 535 G C 1.419 176.136 174.900 -0.305 0.000 1.135 535 G CA 0.531 45.458 45.100 -0.288 0.000 0.784 535 G HN 0.420 nan 8.290 nan 0.000 0.543 536 G N 1.063 109.692 108.800 -0.285 0.000 2.402 536 G HA2 -0.116 3.837 3.960 -0.013 0.000 0.216 536 G HA3 -0.116 3.837 3.960 -0.013 0.000 0.216 536 G C 1.709 176.391 174.900 -0.364 0.000 1.162 536 G CA 0.983 45.888 45.100 -0.324 0.000 0.777 536 G HN 0.396 nan 8.290 nan 0.000 0.539 537 L N 0.503 121.520 121.223 -0.344 0.000 2.012 537 L HA -0.042 4.291 4.340 -0.013 0.000 0.210 537 L C 2.544 179.185 176.870 -0.381 0.000 1.073 537 L CA 1.973 56.612 54.840 -0.336 0.000 0.748 537 L CB -0.748 41.156 42.059 -0.258 0.000 0.891 537 L HN 0.202 nan 8.230 nan 0.000 0.431 538 L N -0.411 120.611 121.223 -0.336 0.000 1.990 538 L HA -0.187 4.145 4.340 -0.013 0.000 0.213 538 L C 2.540 179.125 176.870 -0.474 0.000 1.072 538 L CA 2.578 57.187 54.840 -0.386 0.000 0.755 538 L CB -0.978 40.793 42.059 -0.481 0.000 0.889 538 L HN 0.356 nan 8.230 nan 0.000 0.432 539 V N -2.619 117.051 119.914 -0.408 0.000 2.548 539 V HA 0.087 4.199 4.120 -0.013 0.000 0.249 539 V C 2.364 178.289 176.094 -0.282 0.000 1.055 539 V CA 1.332 63.452 62.300 -0.300 0.000 1.065 539 V CB -1.872 29.816 31.823 -0.225 0.000 0.681 539 V HN 0.453 nan 8.190 nan 0.000 0.462 540 G N 0.225 108.800 108.800 -0.374 0.000 2.418 540 G HA2 -0.128 3.825 3.960 -0.013 0.000 0.217 540 G HA3 -0.128 3.825 3.960 -0.013 0.000 0.217 540 G C 1.717 176.460 174.900 -0.262 0.000 1.158 540 G CA 1.204 46.057 45.100 -0.411 0.000 0.771 540 G HN 0.851 nan 8.290 nan 0.000 0.545 541 A N 1.163 123.722 122.820 -0.434 0.000 1.898 541 A HA 0.307 4.619 4.320 -0.013 0.000 0.216 541 A C 2.820 180.250 177.584 -0.256 0.000 1.181 541 A CA 2.183 53.903 52.037 -0.528 0.000 0.620 541 A CB -0.790 17.327 19.000 -1.472 0.000 0.819 541 A HN 0.749 nan 8.150 nan 0.000 0.442 542 A N 0.529 123.209 122.820 -0.235 0.000 1.877 542 A HA -0.145 4.167 4.320 -0.013 0.000 0.216 542 A C 2.330 180.071 177.584 0.261 0.000 1.186 542 A CA 2.144 54.220 52.037 0.065 0.000 0.620 542 A CB -0.689 18.268 19.000 -0.071 0.000 0.822 542 A HN 0.847 nan 8.150 nan 0.000 0.443 543 M N -0.401 119.263 119.600 0.105 0.000 2.319 543 M HA -0.047 4.426 4.480 -0.013 0.000 0.265 543 M C 1.779 178.309 176.300 0.384 0.000 1.068 543 M CA 2.089 57.549 55.300 0.268 0.000 1.118 543 M CB -0.922 31.807 32.600 0.214 0.000 1.395 543 M HN 0.336 nan 8.290 nan 0.000 0.435 544 T N -1.855 112.879 114.554 0.300 0.000 2.978 544 T HA 0.054 4.397 4.350 -0.013 0.000 0.262 544 T C 1.789 176.654 174.700 0.274 0.000 1.063 544 T CA 0.919 63.225 62.100 0.344 0.000 1.140 544 T CB -0.276 68.767 68.868 0.293 0.000 0.886 544 T HN 0.583 nan 8.240 nan 0.000 0.470 545 Q N 0.512 120.445 119.800 0.221 0.000 2.096 545 Q HA 0.165 4.497 4.340 -0.013 0.000 0.197 545 Q C 0.805 176.867 176.000 0.103 0.000 0.964 545 Q CA 0.643 56.542 55.803 0.161 0.000 0.838 545 Q CB 0.319 29.189 28.738 0.220 0.000 0.906 545 Q HN 0.242 nan 8.270 nan 0.000 0.444 546 R N 0.304 120.909 120.500 0.175 0.000 2.674 546 R HA 0.186 4.519 4.340 -0.013 0.000 0.270 546 R C -2.259 174.156 176.300 0.192 0.000 1.492 546 R CA -1.271 54.860 56.100 0.051 0.000 1.624 546 R CB 0.799 30.960 30.300 -0.232 0.000 1.307 546 R HN 0.146 nan 8.270 nan 0.000 0.683 547 P HA -0.205 nan 4.420 nan 0.000 0.218 547 P C 1.069 178.441 177.300 0.120 0.000 1.148 547 P CA 1.246 64.493 63.100 0.245 0.000 0.822 547 P CB 0.344 32.098 31.700 0.090 0.000 0.784 548 E N 0.818 121.015 120.200 -0.005 0.000 2.333 548 E HA -0.130 4.212 4.350 -0.013 0.000 0.198 548 E C 1.831 178.348 176.600 -0.138 0.000 1.007 548 E CA 0.758 57.122 56.400 -0.060 0.000 0.845 548 E CB -1.155 28.502 29.700 -0.072 0.000 0.766 548 E HN 0.334 nan 8.360 nan 0.000 0.507 549 L N -0.376 120.663 121.223 -0.308 0.000 2.492 549 L HA 0.078 4.410 4.340 -0.013 0.000 0.223 549 L C 0.194 176.688 176.870 -0.627 0.000 1.132 549 L CA 0.361 54.840 54.840 -0.601 0.000 0.850 549 L CB -0.119 41.336 42.059 -1.007 0.000 0.966 549 L HN -0.014 nan 8.230 nan 0.000 0.454 550 Y N -1.774 118.562 120.300 0.060 0.000 2.462 550 Y HA 0.480 5.023 4.550 -0.013 0.000 0.346 550 Y C 0.967 176.914 175.900 0.078 0.000 0.976 550 Y CA -0.973 57.173 58.100 0.077 0.000 1.044 550 Y CB 1.532 40.060 38.460 0.113 0.000 1.230 550 Y HN -0.230 nan 8.280 nan 0.000 0.455 551 G N 0.646 109.582 108.800 0.227 0.000 2.545 551 G HA2 0.470 4.422 3.960 -0.013 0.000 0.212 551 G HA3 0.470 4.422 3.960 -0.013 0.000 0.212 551 G C 0.047 175.033 174.900 0.144 0.000 1.144 551 G CA 0.654 45.842 45.100 0.147 0.000 0.813 551 G HN 0.799 nan 8.290 nan 0.000 0.531 552 A N -1.070 121.859 122.820 0.181 0.000 2.606 552 A HA 0.693 5.006 4.320 -0.013 0.000 0.293 552 A C -1.857 175.857 177.584 0.217 0.000 1.082 552 A CA -0.393 51.755 52.037 0.184 0.000 0.685 552 A CB 1.787 20.825 19.000 0.062 0.000 1.284 552 A HN 0.462 nan 8.150 nan 0.000 0.408 553 V N 0.895 120.964 119.914 0.257 0.000 2.686 553 V HA 0.552 4.664 4.120 -0.013 0.000 0.306 553 V C -0.806 175.365 176.094 0.128 0.000 1.065 553 V CA -0.562 61.825 62.300 0.144 0.000 0.894 553 V CB 1.800 33.676 31.823 0.089 0.000 1.004 553 V HN 0.777 nan 8.190 nan 0.000 0.424 554 V N 3.511 123.449 119.914 0.039 0.000 2.384 554 V HA 0.439 4.552 4.120 -0.013 0.000 0.287 554 V C -0.273 175.642 176.094 -0.299 0.000 1.020 554 V CA -0.442 61.805 62.300 -0.088 0.000 0.850 554 V CB 1.528 33.391 31.823 0.066 0.000 0.987 554 V HN 1.003 nan 8.190 nan 0.000 0.436 555 C N 5.949 125.074 119.300 -0.293 0.000 2.344 555 C HA 0.865 5.318 4.460 -0.013 0.000 0.326 555 C C 0.421 175.224 174.990 -0.311 0.000 1.201 555 C CA -0.322 58.497 59.018 -0.332 0.000 1.410 555 C CB -0.281 27.320 27.740 -0.231 0.000 2.070 555 C HN 1.042 nan 8.230 nan 0.000 0.445 556 A N 4.819 127.412 122.820 -0.379 0.000 2.324 556 A HA 0.672 4.984 4.320 -0.013 0.000 0.330 556 A C 0.615 178.085 177.584 -0.190 0.000 1.165 556 A CA 0.236 52.123 52.037 -0.250 0.000 0.813 556 A CB 0.772 19.642 19.000 -0.217 0.000 1.197 556 A HN 2.310 nan 8.150 nan 0.000 0.484 557 V N -0.929 118.907 119.914 -0.129 0.000 5.620 557 V HA -0.117 3.996 4.120 -0.013 0.000 0.192 557 V C -2.288 173.781 176.094 -0.042 0.000 0.714 557 V CA 0.386 62.647 62.300 -0.064 0.000 0.544 557 V CB -2.321 29.429 31.823 -0.121 0.000 0.189 557 V HN 0.768 nan 8.190 nan 0.000 0.450 558 P HA 0.637 nan 4.420 nan 0.000 0.285 558 P C -0.203 176.927 177.300 -0.283 0.000 1.269 558 P CA -0.920 62.063 63.100 -0.196 0.000 0.844 558 P CB 1.952 33.502 31.700 -0.251 0.000 1.094 559 L N 2.509 123.479 121.223 -0.421 0.000 2.275 559 L HA 0.349 4.681 4.340 -0.013 0.000 0.288 559 L C 1.263 177.834 176.870 -0.499 0.000 1.046 559 L CA -0.186 54.226 54.840 -0.713 0.000 0.805 559 L CB 0.603 42.316 42.059 -0.577 0.000 1.193 559 L HN 0.371 nan 8.230 nan 0.000 0.426 560 L N 0.680 121.690 121.223 -0.354 0.000 3.066 560 L HA 0.231 4.564 4.340 -0.013 0.000 0.272 560 L C 0.104 177.075 176.870 0.168 0.000 1.101 560 L CA -0.006 54.765 54.840 -0.116 0.000 1.022 560 L CB 0.558 42.464 42.059 -0.256 0.000 1.600 560 L HN 0.485 nan 8.230 nan 0.000 0.559 561 D N 1.191 121.830 120.400 0.398 0.000 2.456 561 D HA 0.184 4.817 4.640 -0.013 0.000 0.219 561 D C 0.834 177.412 176.300 0.464 0.000 1.126 561 D CA -0.088 54.143 54.000 0.385 0.000 0.890 561 D CB 1.003 41.868 40.800 0.109 0.000 1.025 561 D HN -0.032 nan 8.370 nan 0.000 0.511 562 M N 2.897 122.727 119.600 0.384 0.000 2.556 562 M HA 0.004 4.476 4.480 -0.013 0.000 0.245 562 M C 1.553 178.124 176.300 0.451 0.000 1.128 562 M CA 0.198 55.693 55.300 0.326 0.000 1.069 562 M CB 0.088 32.685 32.600 -0.005 0.000 1.469 562 M HN 0.225 nan 8.290 nan 0.000 0.494 563 V N 0.083 120.255 119.914 0.430 0.000 2.719 563 V HA -0.109 4.003 4.120 -0.013 0.000 0.252 563 V C 1.916 178.282 176.094 0.452 0.000 1.065 563 V CA 1.332 63.869 62.300 0.394 0.000 1.086 563 V CB -0.380 31.593 31.823 0.249 0.000 0.700 563 V HN 0.456 nan 8.190 nan 0.000 0.467 564 R N -1.346 119.403 120.500 0.414 0.000 2.476 564 R HA 0.142 4.475 4.340 -0.013 0.000 0.276 564 R C 1.988 178.401 176.300 0.189 0.000 0.941 564 R CA 0.079 56.316 56.100 0.229 0.000 1.088 564 R CB 0.053 30.496 30.300 0.238 0.000 1.216 564 R HN 0.712 nan 8.270 nan 0.000 0.533 565 Y N 1.125 121.651 120.300 0.377 0.000 2.256 565 Y HA -0.235 4.307 4.550 -0.013 0.000 0.288 565 Y C 2.170 178.309 175.900 0.399 0.000 1.155 565 Y CA 1.556 59.942 58.100 0.477 0.000 1.203 565 Y CB -0.689 38.035 38.460 0.441 0.000 0.980 565 Y HN 0.151 nan 8.280 nan 0.000 0.530 566 H N 0.221 118.841 119.070 -0.751 0.000 2.545 566 H HA 0.004 4.552 4.556 -0.013 0.000 0.282 566 H C 1.449 176.665 175.328 -0.186 0.000 1.020 566 H CA 1.178 56.873 56.048 -0.587 0.000 1.243 566 H CB -0.682 28.734 29.762 -0.577 0.000 1.377 566 H HN 0.511 nan 8.280 nan 0.000 0.581 567 L N -0.434 120.449 121.223 -0.567 0.000 2.554 567 L HA 0.166 4.498 4.340 -0.013 0.000 0.226 567 L C -0.173 176.330 176.870 -0.612 0.000 1.137 567 L CA 0.167 54.653 54.840 -0.589 0.000 0.863 567 L CB -0.024 41.570 42.059 -0.775 0.000 0.985 567 L HN -0.010 nan 8.230 nan 0.000 0.451 568 F N -0.983 118.909 119.950 -0.096 0.000 2.563 568 F HA 0.633 5.151 4.527 -0.014 0.000 0.316 568 F C 1.147 176.964 175.800 0.029 0.000 1.076 568 F CA -0.486 57.502 58.000 -0.020 0.000 0.921 568 F CB 1.131 40.137 39.000 0.010 0.000 1.209 568 F HN -0.004 nan 8.300 nan 0.000 0.462 569 G N 1.192 110.112 108.800 0.199 0.000 2.634 569 G HA2 -0.315 3.637 3.960 -0.013 0.000 0.309 569 G HA3 -0.315 3.637 3.960 -0.013 0.000 0.309 569 G C 0.796 175.710 174.900 0.024 0.000 1.265 569 G CA 0.383 45.565 45.100 0.137 0.000 0.998 569 G HN 0.673 nan 8.290 nan 0.000 0.551 570 S N 1.652 117.327 115.700 -0.041 0.000 2.701 570 S HA 0.281 4.744 4.470 -0.013 0.000 0.220 570 S C 2.201 176.351 174.600 -0.749 0.000 0.954 570 S CA 1.261 59.285 58.200 -0.292 0.000 0.936 570 S CB -0.055 63.033 63.200 -0.187 0.000 0.777 570 S HN 1.305 nan 8.310 nan 0.000 0.518 571 G N 2.581 111.145 108.800 -0.394 0.000 2.469 571 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.220 571 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.220 571 G C 1.498 176.334 174.900 -0.107 0.000 1.136 571 G CA 0.442 45.444 45.100 -0.163 0.000 0.759 571 G HN 0.448 nan 8.290 nan 0.000 0.562 572 R N 0.132 120.543 120.500 -0.149 0.000 2.193 572 R HA -0.063 4.269 4.340 -0.013 0.000 0.229 572 R C 2.863 179.108 176.300 -0.092 0.000 1.110 572 R CA 1.518 57.580 56.100 -0.063 0.000 0.988 572 R CB -0.538 29.719 30.300 -0.072 0.000 0.871 572 R HN 0.554 nan 8.270 nan 0.000 0.458 573 T N -2.301 112.059 114.554 -0.322 0.000 3.007 573 T HA -0.093 4.249 4.350 -0.013 0.000 0.270 573 T C 1.126 175.922 174.700 0.159 0.000 1.107 573 T CA 0.463 62.383 62.100 -0.300 0.000 1.118 573 T CB -0.029 68.516 68.868 -0.539 0.000 0.889 573 T HN 0.344 nan 8.240 nan 0.000 0.506 574 W N 0.503 122.121 121.300 0.531 0.000 3.278 574 W HA 0.504 5.156 4.660 -0.013 0.000 0.308 574 W C 1.534 178.366 176.519 0.521 0.000 1.253 574 W CA -1.726 55.985 57.345 0.610 0.000 1.759 574 W CB -0.818 29.026 29.460 0.640 0.000 1.093 574 W HN 0.327 nan 8.180 nan 0.000 0.648 575 I N 1.647 122.564 120.570 0.579 0.000 2.264 575 I HA -0.239 3.923 4.170 -0.013 0.000 0.248 575 I C -0.465 175.844 176.117 0.320 0.000 1.111 575 I CA 1.377 62.946 61.300 0.449 0.000 1.382 575 I CB -1.543 36.609 38.000 0.253 0.000 1.060 575 I HN -0.238 nan 8.210 nan 0.000 0.418 576 P HA -0.164 nan 4.420 nan 0.000 0.225 576 P C 1.280 178.671 177.300 0.151 0.000 1.148 576 P CA 1.215 64.447 63.100 0.220 0.000 0.779 576 P CB 0.141 31.998 31.700 0.261 0.000 0.780 577 E N -2.002 118.260 120.200 0.103 0.000 2.127 577 E HA -0.059 4.284 4.350 -0.013 0.000 0.191 577 E C 1.100 177.562 176.600 -0.231 0.000 0.964 577 E CA 1.033 57.272 56.400 -0.269 0.000 0.832 577 E CB -0.332 28.829 29.700 -0.898 0.000 0.790 577 E HN 0.169 nan 8.360 nan 0.000 0.465 578 Y N -0.639 119.729 120.300 0.113 0.000 2.524 578 Y HA 0.442 4.985 4.550 -0.011 0.000 0.270 578 Y C 1.115 177.127 175.900 0.185 0.000 1.094 578 Y CA 0.520 58.696 58.100 0.126 0.000 1.276 578 Y CB 0.700 39.236 38.460 0.126 0.000 1.130 578 Y HN 0.148 nan 8.280 nan 0.000 0.536 579 G N 0.100 109.121 108.800 0.369 0.000 2.757 579 G HA2 -0.051 3.901 3.960 -0.013 0.000 0.638 579 G HA3 -0.051 3.901 3.960 -0.013 0.000 0.638 579 G C -0.569 174.525 174.900 0.323 0.000 1.344 579 G CA -0.318 44.943 45.100 0.268 0.000 0.855 579 G HN 0.302 nan 8.290 nan 0.000 0.537 580 T N -1.259 113.387 114.554 0.153 0.000 2.886 580 T HA 0.741 5.083 4.350 -0.013 0.000 0.292 580 T C 1.257 175.948 174.700 -0.015 0.000 1.012 580 T CA 0.730 62.824 62.100 -0.011 0.000 0.982 580 T CB 1.314 70.060 68.868 -0.203 0.000 1.018 580 T HN 2.172 nan 8.240 nan 0.000 0.451 581 A N 3.188 126.005 122.820 -0.005 0.000 2.225 581 A HA 0.059 4.371 4.320 -0.013 0.000 0.215 581 A C 1.726 179.414 177.584 0.174 0.000 1.164 581 A CA 1.318 53.478 52.037 0.206 0.000 0.710 581 A CB -0.611 18.620 19.000 0.385 0.000 0.780 581 A HN 0.965 nan 8.150 nan 0.000 0.473 582 E N 0.007 120.181 120.200 -0.042 0.000 2.265 582 E HA -0.095 4.248 4.350 -0.013 0.000 0.196 582 E C 0.193 176.882 176.600 0.148 0.000 0.996 582 E CA 0.705 57.133 56.400 0.047 0.000 0.832 582 E CB 0.015 29.675 29.700 -0.067 0.000 0.756 582 E HN 0.535 nan 8.360 nan 0.000 0.491 583 K N 0.633 121.057 120.400 0.040 0.000 2.182 583 K HA 0.138 4.451 4.320 -0.013 0.000 0.262 583 K C -1.950 174.461 176.600 -0.315 0.000 0.957 583 K CA -2.005 54.244 56.287 -0.063 0.000 0.842 583 K CB 1.636 34.121 32.500 -0.025 0.000 1.099 583 K HN -0.207 nan 8.250 nan 0.000 0.438 584 P HA -0.198 nan 4.420 nan 0.000 0.215 584 P C 0.603 177.797 177.300 -0.176 0.000 1.157 584 P CA 1.400 64.111 63.100 -0.648 0.000 0.868 584 P CB 0.384 31.901 31.700 -0.306 0.000 0.788 585 E N 0.060 120.210 120.200 -0.083 0.000 2.072 585 E HA -0.134 4.209 4.350 -0.013 0.000 0.191 585 E C 1.737 178.344 176.600 0.012 0.000 0.985 585 E CA 1.020 57.412 56.400 -0.012 0.000 0.801 585 E CB -0.875 28.823 29.700 -0.004 0.000 0.750 585 E HN 0.264 nan 8.360 nan 0.000 0.452 586 D N 0.240 120.650 120.400 0.017 0.000 2.117 586 D HA -0.147 4.486 4.640 -0.013 0.000 0.197 586 D C 1.716 178.060 176.300 0.075 0.000 0.987 586 D CA 0.555 54.589 54.000 0.057 0.000 0.829 586 D CB -0.505 40.340 40.800 0.075 0.000 0.961 586 D HN 0.139 nan 8.370 nan 0.000 0.460 587 F N 1.841 121.755 119.950 -0.061 0.000 2.126 587 F HA -0.203 4.316 4.527 -0.013 0.000 0.299 587 F C 2.115 177.935 175.800 0.033 0.000 1.096 587 F CA 1.579 59.572 58.000 -0.011 0.000 1.255 587 F CB -0.107 38.880 39.000 -0.022 0.000 0.997 587 F HN -0.191 nan 8.300 nan 0.000 0.479 588 K N -0.442 119.886 120.400 -0.119 0.000 2.063 588 K HA -0.169 4.143 4.320 -0.013 0.000 0.208 588 K C 2.015 178.519 176.600 -0.159 0.000 1.048 588 K CA 2.060 58.242 56.287 -0.174 0.000 0.928 588 K CB -0.475 32.023 32.500 -0.003 0.000 0.713 588 K HN 0.299 nan 8.250 nan 0.000 0.442 589 T N 1.607 116.116 114.554 -0.075 0.000 2.674 589 T HA -0.125 4.218 4.350 -0.013 0.000 0.265 589 T C 1.786 176.400 174.700 -0.143 0.000 1.039 589 T CA 1.584 63.673 62.100 -0.019 0.000 1.150 589 T CB -0.173 68.730 68.868 0.059 0.000 0.864 589 T HN 0.147 nan 8.240 nan 0.000 0.427 590 L N -0.105 120.975 121.223 -0.239 0.000 2.046 590 L HA -0.104 4.229 4.340 -0.013 0.000 0.208 590 L C 2.566 179.166 176.870 -0.451 0.000 1.077 590 L CA 1.506 56.049 54.840 -0.496 0.000 0.747 590 L CB -0.635 41.327 42.059 -0.161 0.000 0.896 590 L HN 0.450 nan 8.230 nan 0.000 0.432 591 H N -0.174 118.598 119.070 -0.496 0.000 2.421 591 H HA -0.135 4.413 4.556 -0.013 0.000 0.298 591 H C 2.144 177.407 175.328 -0.107 0.000 1.087 591 H CA 0.856 56.648 56.048 -0.427 0.000 1.330 591 H CB 0.420 29.656 29.762 -0.876 0.000 1.388 591 H HN 0.375 nan 8.280 nan 0.000 0.526 592 A N 0.625 123.358 122.820 -0.144 0.000 2.015 592 A HA -0.184 4.129 4.320 -0.013 0.000 0.219 592 A C 1.855 179.367 177.584 -0.119 0.000 1.163 592 A CA 1.437 53.432 52.037 -0.071 0.000 0.646 592 A CB -0.627 18.359 19.000 -0.024 0.000 0.806 592 A HN 0.763 nan 8.150 nan 0.000 0.448 593 Y N -2.529 117.740 120.300 -0.051 0.000 2.430 593 Y HA 0.439 4.982 4.550 -0.011 0.000 0.248 593 Y C 0.874 176.783 175.900 0.015 0.000 1.108 593 Y CA -0.332 57.717 58.100 -0.086 0.000 1.264 593 Y CB -0.739 37.801 38.460 0.134 0.000 1.172 593 Y HN 0.050 nan 8.280 nan 0.000 0.520 594 S N 4.070 119.815 115.700 0.076 0.000 2.946 594 S HA 0.013 4.475 4.470 -0.013 0.000 0.349 594 S C -1.483 173.361 174.600 0.406 0.000 1.189 594 S CA -0.707 57.645 58.200 0.253 0.000 1.285 594 S CB 0.266 63.709 63.200 0.405 0.000 1.010 594 S HN 0.253 nan 8.310 nan 0.000 0.538 595 P HA -0.138 nan 4.420 nan 0.000 0.216 595 P C 1.039 178.605 177.300 0.444 0.000 1.150 595 P CA 0.901 64.154 63.100 0.255 0.000 0.837 595 P CB -0.075 31.582 31.700 -0.071 0.000 0.786 596 Y N -0.000 120.452 120.300 0.254 0.000 2.315 596 Y HA -0.216 4.325 4.550 -0.014 0.000 0.288 596 Y C 1.430 177.279 175.900 -0.084 0.000 1.154 596 Y CA 1.726 59.917 58.100 0.151 0.000 1.229 596 Y CB -0.994 37.447 38.460 -0.032 0.000 0.980 596 Y HN 0.174 nan 8.280 nan 0.000 0.540 597 H N -2.071 117.045 119.070 0.077 0.000 2.529 597 H HA 0.201 4.749 4.556 -0.014 0.000 0.277 597 H C 0.391 175.484 175.328 -0.392 0.000 1.004 597 H CA 0.553 56.502 56.048 -0.166 0.000 1.167 597 H CB 0.011 29.769 29.762 -0.007 0.000 1.445 597 H HN 0.368 nan 8.280 nan 0.000 0.554 598 H N -0.213 118.915 119.070 0.096 0.000 2.665 598 H HA 0.194 4.744 4.556 -0.010 0.000 0.248 598 H C -0.312 175.077 175.328 0.102 0.000 1.175 598 H CA 0.006 56.111 56.048 0.095 0.000 0.952 598 H CB 0.778 30.608 29.762 0.113 0.000 1.883 598 H HN 0.042 nan 8.280 nan 0.000 0.623 599 V N 2.887 122.844 119.914 0.072 0.000 2.229 599 V HA 0.085 4.198 4.120 -0.013 0.000 0.245 599 V C 0.929 177.089 176.094 0.110 0.000 1.243 599 V CA -0.020 62.285 62.300 0.008 0.000 1.176 599 V CB -0.663 31.019 31.823 -0.235 0.000 1.323 599 V HN 0.222 nan 8.190 nan 0.000 0.499 600 R N 5.341 125.984 120.500 0.238 0.000 2.643 600 R HA 0.252 4.585 4.340 -0.013 0.000 0.270 600 R C -2.128 174.285 176.300 0.188 0.000 1.061 600 R CA -1.144 55.059 56.100 0.171 0.000 1.107 600 R CB 0.420 30.811 30.300 0.151 0.000 0.999 600 R HN 0.410 nan 8.270 nan 0.000 0.460 601 P HA 0.025 nan 4.420 nan 0.000 0.276 601 P C -0.857 176.480 177.300 0.062 0.000 1.252 601 P CA -0.180 62.978 63.100 0.096 0.000 0.802 601 P CB 0.538 32.274 31.700 0.060 0.000 1.035 602 D N -2.502 117.928 120.400 0.050 0.000 2.870 602 D HA -0.098 4.535 4.640 -0.013 0.000 0.228 602 D C -0.533 175.747 176.300 -0.033 0.000 1.147 602 D CA 0.646 54.654 54.000 0.014 0.000 0.757 602 D CB -1.957 38.850 40.800 0.011 0.000 1.091 602 D HN 0.104 nan 8.370 nan 0.000 0.429 603 V N 0.453 120.319 119.914 -0.080 0.000 2.540 603 V HA 0.334 4.446 4.120 -0.013 0.000 0.302 603 V C 0.656 176.552 176.094 -0.330 0.000 1.035 603 V CA -0.838 61.296 62.300 -0.276 0.000 0.873 603 V CB 2.196 33.711 31.823 -0.514 0.000 0.992 603 V HN -0.026 nan 8.190 nan 0.000 0.428 604 R N 3.853 124.204 120.500 -0.248 0.000 2.242 604 R HA 0.410 4.743 4.340 -0.013 0.000 0.334 604 R C -1.139 175.031 176.300 -0.216 0.000 1.071 604 R CA -0.176 55.841 56.100 -0.138 0.000 0.922 604 R CB 0.309 30.579 30.300 -0.050 0.000 1.023 604 R HN 0.566 nan 8.270 nan 0.000 0.458 605 Y N 3.358 123.698 120.300 0.067 0.000 2.316 605 Y HA 0.238 4.781 4.550 -0.013 0.000 0.324 605 Y C -1.562 174.403 175.900 0.107 0.000 1.267 605 Y CA -2.401 55.754 58.100 0.090 0.000 1.311 605 Y CB 0.327 38.833 38.460 0.076 0.000 1.267 605 Y HN 0.468 nan 8.280 nan 0.000 0.516 606 P HA 0.083 nan 4.420 nan 0.000 0.268 606 P C -0.984 176.466 177.300 0.249 0.000 1.208 606 P CA -0.297 62.954 63.100 0.252 0.000 0.777 606 P CB 0.369 32.239 31.700 0.283 0.000 0.875 607 A N 2.094 125.041 122.820 0.211 0.000 2.531 607 A HA 0.290 4.602 4.320 -0.013 0.000 0.236 607 A C -0.316 177.514 177.584 0.409 0.000 1.062 607 A CA 0.346 52.547 52.037 0.273 0.000 0.760 607 A CB -0.691 18.402 19.000 0.156 0.000 0.995 607 A HN 0.560 nan 8.150 nan 0.000 0.501 608 L N 2.707 124.159 121.223 0.382 0.000 2.381 608 L HA 0.684 5.017 4.340 -0.013 0.000 0.274 608 L C -1.231 175.615 176.870 -0.040 0.000 0.988 608 L CA -0.609 54.357 54.840 0.210 0.000 0.824 608 L CB 1.817 43.958 42.059 0.137 0.000 1.263 608 L HN 0.630 nan 8.230 nan 0.000 0.410 609 L N 5.877 126.873 121.223 -0.380 0.000 2.316 609 L HA 0.640 4.972 4.340 -0.013 0.000 0.280 609 L C -0.890 175.801 176.870 -0.299 0.000 1.006 609 L CA -0.374 54.099 54.840 -0.613 0.000 0.836 609 L CB 1.367 42.640 42.059 -1.311 0.000 1.221 609 L HN 0.757 nan 8.230 nan 0.000 0.418 610 M N 6.378 125.868 119.600 -0.183 0.000 2.108 610 M HA 0.464 4.937 4.480 -0.013 0.000 0.354 610 M C -0.907 175.316 176.300 -0.129 0.000 1.229 610 M CA -0.322 54.907 55.300 -0.119 0.000 1.081 610 M CB 0.938 33.510 32.600 -0.046 0.000 1.606 610 M HN 0.445 nan 8.290 nan 0.000 0.467 611 M N 4.764 124.285 119.600 -0.132 0.000 2.103 611 M HA 0.509 4.981 4.480 -0.013 0.000 0.350 611 M C -0.329 175.922 176.300 -0.081 0.000 1.100 611 M CA -0.332 54.905 55.300 -0.104 0.000 1.042 611 M CB -0.102 32.441 32.600 -0.095 0.000 1.368 611 M HN 0.708 nan 8.290 nan 0.000 0.404 612 A N 2.918 125.705 122.820 -0.056 0.000 2.269 612 A HA 0.992 5.304 4.320 -0.013 0.000 0.327 612 A C -0.520 177.055 177.584 -0.014 0.000 1.112 612 A CA -0.597 51.422 52.037 -0.029 0.000 0.865 612 A CB 1.167 20.159 19.000 -0.014 0.000 1.227 612 A HN 0.813 nan 8.150 nan 0.000 0.498 613 A N 0.300 123.127 122.820 0.010 0.000 2.374 613 A HA 0.572 4.885 4.320 -0.013 0.000 0.305 613 A C 0.180 177.793 177.584 0.048 0.000 1.053 613 A CA -0.037 52.021 52.037 0.035 0.000 0.726 613 A CB 0.900 19.928 19.000 0.047 0.000 1.229 613 A HN 0.883 nan 8.150 nan 0.000 0.431 614 D N 0.664 121.094 120.400 0.051 0.000 2.312 614 D HA -0.117 4.516 4.640 -0.013 0.000 0.211 614 D C 0.481 176.712 176.300 -0.115 0.000 0.964 614 D CA 1.629 55.620 54.000 -0.016 0.000 0.877 614 D CB -0.176 40.615 40.800 -0.016 0.000 0.924 614 D HN 0.667 nan 8.370 nan 0.000 0.515 615 H N -0.598 118.509 119.070 0.061 0.000 2.492 615 H HA 0.213 4.762 4.556 -0.012 0.000 0.264 615 H C -0.843 174.540 175.328 0.092 0.000 1.150 615 H CA -0.640 55.450 56.048 0.070 0.000 0.962 615 H CB 0.238 30.039 29.762 0.065 0.000 1.766 615 H HN -0.060 nan 8.280 nan 0.000 0.589 616 D N 1.794 122.298 120.400 0.174 0.000 2.348 616 D HA -0.052 4.581 4.640 -0.013 0.000 0.259 616 D C 0.284 176.691 176.300 0.178 0.000 1.296 616 D CA 0.065 54.185 54.000 0.201 0.000 0.931 616 D CB 0.437 41.369 40.800 0.220 0.000 1.067 616 D HN 0.480 nan 8.370 nan 0.000 0.503 617 D N 2.542 123.047 120.400 0.175 0.000 2.358 617 D HA 0.003 4.636 4.640 -0.013 0.000 0.224 617 D C 1.166 177.554 176.300 0.146 0.000 1.123 617 D CA -0.121 53.965 54.000 0.144 0.000 0.833 617 D CB 0.306 41.176 40.800 0.118 0.000 0.946 617 D HN 0.344 nan 8.370 nan 0.000 0.505 618 R N -0.258 120.344 120.500 0.170 0.000 2.107 618 R HA 0.233 4.565 4.340 -0.013 0.000 0.195 618 R C -0.259 176.237 176.300 0.327 0.000 1.214 618 R CA 0.121 56.339 56.100 0.196 0.000 1.129 618 R CB 0.527 30.862 30.300 0.058 0.000 1.045 618 R HN -0.032 nan 8.270 nan 0.000 0.489 619 V N 3.151 123.216 119.914 0.251 0.000 2.364 619 V HA 0.118 4.231 4.120 -0.013 0.000 0.272 619 V C -0.488 175.777 176.094 0.285 0.000 1.036 619 V CA -0.687 61.803 62.300 0.318 0.000 0.880 619 V CB 1.170 33.108 31.823 0.192 0.000 0.991 619 V HN 0.287 nan 8.190 nan 0.000 0.460 620 D N 7.082 127.673 120.400 0.319 0.000 2.458 620 D HA 0.075 4.707 4.640 -0.013 0.000 0.243 620 D C -1.629 174.744 176.300 0.121 0.000 1.146 620 D CA -1.180 52.927 54.000 0.179 0.000 0.877 620 D CB 2.085 42.923 40.800 0.062 0.000 1.176 620 D HN 0.269 nan 8.370 nan 0.000 0.461 621 P HA -0.147 nan 4.420 nan 0.000 0.228 621 P C 1.325 178.585 177.300 -0.067 0.000 1.151 621 P CA 0.950 64.061 63.100 0.018 0.000 0.770 621 P CB -0.033 31.673 31.700 0.010 0.000 0.786 622 M N -3.118 116.356 119.600 -0.210 0.000 2.279 622 M HA -0.154 4.318 4.480 -0.013 0.000 0.264 622 M C 1.800 177.883 176.300 -0.362 0.000 1.062 622 M CA 1.866 56.948 55.300 -0.363 0.000 1.099 622 M CB -1.694 30.545 32.600 -0.601 0.000 1.394 622 M HN -0.027 nan 8.290 nan 0.000 0.426 623 H N 0.791 119.715 119.070 -0.242 0.000 2.319 623 H HA 0.017 4.566 4.556 -0.012 0.000 0.299 623 H C 2.258 177.509 175.328 -0.128 0.000 1.092 623 H CA 2.102 58.024 56.048 -0.210 0.000 1.302 623 H CB -0.553 29.117 29.762 -0.152 0.000 1.373 623 H HN 0.611 nan 8.280 nan 0.000 0.497 624 A N 1.541 124.390 122.820 0.048 0.000 1.930 624 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 624 A C 2.519 180.148 177.584 0.076 0.000 1.175 624 A CA 1.059 53.130 52.037 0.056 0.000 0.627 624 A CB -0.325 18.690 19.000 0.026 0.000 0.815 624 A HN 0.318 nan 8.150 nan 0.000 0.443 625 R N -0.069 120.443 120.500 0.021 0.000 2.070 625 R HA -0.097 4.235 4.340 -0.013 0.000 0.233 625 R C 2.169 178.416 176.300 -0.088 0.000 1.137 625 R CA 1.585 57.721 56.100 0.060 0.000 0.945 625 R CB -0.354 29.894 30.300 -0.087 0.000 0.845 625 R HN 0.474 nan 8.270 nan 0.000 0.430 626 K N -0.069 120.197 120.400 -0.224 0.000 2.057 626 K HA -0.155 4.158 4.320 -0.013 0.000 0.207 626 K C 1.987 178.589 176.600 0.004 0.000 1.049 626 K CA 1.269 57.406 56.287 -0.251 0.000 0.931 626 K CB -0.254 31.903 32.500 -0.573 0.000 0.714 626 K HN 0.079 nan 8.250 nan 0.000 0.440 627 F N 1.334 121.245 119.950 -0.064 0.000 2.146 627 F HA -0.171 4.349 4.527 -0.012 0.000 0.298 627 F C 2.191 177.974 175.800 -0.028 0.000 1.096 627 F CA 0.844 58.868 58.000 0.039 0.000 1.275 627 F CB -0.365 38.642 39.000 0.012 0.000 1.008 627 F HN -0.262 nan 8.300 nan 0.000 0.480 628 V N 0.269 120.219 119.914 0.060 0.000 2.407 628 V HA -0.259 3.853 4.120 -0.013 0.000 0.248 628 V C 2.504 178.527 176.094 -0.119 0.000 1.055 628 V CA 1.918 64.199 62.300 -0.031 0.000 1.049 628 V CB -0.876 30.979 31.823 0.053 0.000 0.662 628 V HN 0.448 nan 8.190 nan 0.000 0.455 629 A N -0.292 122.435 122.820 -0.155 0.000 1.902 629 A HA -0.111 4.202 4.320 -0.013 0.000 0.217 629 A C 2.410 179.676 177.584 -0.530 0.000 1.181 629 A CA 2.212 54.005 52.037 -0.408 0.000 0.623 629 A CB -0.949 17.495 19.000 -0.927 0.000 0.818 629 A HN 0.761 nan 8.150 nan 0.000 0.443 630 A N -0.711 121.854 122.820 -0.426 0.000 1.902 630 A HA 0.027 4.340 4.320 -0.013 0.000 0.217 630 A C 2.231 179.663 177.584 -0.253 0.000 1.181 630 A CA 1.793 53.731 52.037 -0.166 0.000 0.623 630 A CB -0.817 18.125 19.000 -0.097 0.000 0.818 630 A HN 0.384 nan 8.150 nan 0.000 0.443 631 V N -0.181 119.482 119.914 -0.418 0.000 2.379 631 V HA -0.276 3.837 4.120 -0.013 0.000 0.245 631 V C 2.592 178.592 176.094 -0.157 0.000 1.044 631 V CA 2.080 64.140 62.300 -0.400 0.000 1.036 631 V CB -0.925 30.584 31.823 -0.525 0.000 0.664 631 V HN 0.622 nan 8.190 nan 0.000 0.453 632 Q N 0.181 119.912 119.800 -0.116 0.000 2.135 632 Q HA -0.166 4.166 4.340 -0.013 0.000 0.204 632 Q C 1.537 177.537 176.000 0.000 0.000 0.981 632 Q CA 1.435 57.218 55.803 -0.034 0.000 0.856 632 Q CB -0.170 28.550 28.738 -0.030 0.000 0.902 632 Q HN 0.622 nan 8.270 nan 0.000 0.425 633 N N 0.093 118.793 118.700 -0.000 0.000 2.235 633 N HA 0.027 4.760 4.740 -0.013 0.000 0.209 633 N C -0.403 175.150 175.510 0.072 0.000 1.122 633 N CA 0.044 53.131 53.050 0.061 0.000 0.845 633 N CB 0.756 39.322 38.487 0.131 0.000 1.004 633 N HN -0.052 nan 8.380 nan 0.000 0.499 634 S N 2.426 118.156 115.700 0.050 0.000 2.488 634 S HA 0.210 4.672 4.470 -0.013 0.000 0.278 634 S C -2.404 172.255 174.600 0.098 0.000 1.259 634 S CA -1.127 57.123 58.200 0.083 0.000 1.061 634 S CB 0.476 63.747 63.200 0.118 0.000 0.910 634 S HN 0.000 nan 8.310 nan 0.000 0.491 635 P HA 0.158 nan 4.420 nan 0.000 0.262 635 P C 0.812 178.154 177.300 0.070 0.000 1.182 635 P CA 0.983 64.123 63.100 0.067 0.000 0.761 635 P CB 0.223 31.955 31.700 0.053 0.000 0.795 636 G N 1.999 110.835 108.800 0.059 0.000 2.148 636 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.254 636 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.254 636 G C 0.286 175.223 174.900 0.062 0.000 0.981 636 G CA -0.146 44.983 45.100 0.049 0.000 0.670 636 G HN 0.678 nan 8.290 nan 0.000 0.528 637 N N 0.990 119.749 118.700 0.100 0.000 2.420 637 N HA 0.528 5.261 4.740 -0.013 0.000 0.249 637 N C -0.431 175.145 175.510 0.110 0.000 1.033 637 N CA -1.791 51.341 53.050 0.136 0.000 0.944 637 N CB 1.380 40.007 38.487 0.235 0.000 1.113 637 N HN 0.118 nan 8.380 nan 0.000 0.502 638 P HA 0.204 nan 4.420 nan 0.000 0.257 638 P C -0.309 177.055 177.300 0.107 0.000 1.241 638 P CA -0.016 63.137 63.100 0.088 0.000 0.816 638 P CB 0.340 32.080 31.700 0.068 0.000 1.150 639 A N 0.497 123.393 122.820 0.127 0.000 2.371 639 A HA 0.430 4.743 4.320 -0.013 0.000 0.257 639 A C 0.365 178.048 177.584 0.166 0.000 1.089 639 A CA 0.019 52.142 52.037 0.143 0.000 0.794 639 A CB -0.322 18.775 19.000 0.161 0.000 1.029 639 A HN 0.080 nan 8.150 nan 0.000 0.488 640 T N 1.302 115.972 114.554 0.193 0.000 2.932 640 T HA 0.445 4.787 4.350 -0.013 0.000 0.312 640 T C 0.241 175.081 174.700 0.232 0.000 1.071 640 T CA 0.993 63.236 62.100 0.239 0.000 1.128 640 T CB 0.648 69.705 68.868 0.315 0.000 0.984 640 T HN 1.315 nan 8.240 nan 0.000 0.549 641 A N 3.392 126.326 122.820 0.190 0.000 2.446 641 A HA 0.656 4.968 4.320 -0.013 0.000 0.282 641 A C -0.869 176.776 177.584 0.102 0.000 1.102 641 A CA -0.727 51.382 52.037 0.120 0.000 0.737 641 A CB 0.720 19.750 19.000 0.051 0.000 1.212 641 A HN 0.758 nan 8.150 nan 0.000 0.434 642 L N 2.336 123.590 121.223 0.053 0.000 2.365 642 L HA 0.620 4.953 4.340 -0.013 0.000 0.273 642 L C -0.882 175.961 176.870 -0.045 0.000 1.000 642 L CA -0.991 53.863 54.840 0.025 0.000 0.819 642 L CB 2.084 44.139 42.059 -0.006 0.000 1.284 642 L HN 0.641 nan 8.230 nan 0.000 0.418 643 L N 4.143 125.333 121.223 -0.056 0.000 2.295 643 L HA 0.445 4.778 4.340 -0.013 0.000 0.281 643 L C -0.252 176.565 176.870 -0.088 0.000 1.018 643 L CA -0.067 54.726 54.840 -0.078 0.000 0.841 643 L CB 0.902 42.900 42.059 -0.102 0.000 1.218 643 L HN 0.538 nan 8.230 nan 0.000 0.424 644 R N 5.919 126.366 120.500 -0.088 0.000 2.229 644 R HA 0.550 4.882 4.340 -0.013 0.000 0.328 644 R C -1.219 175.045 176.300 -0.059 0.000 1.009 644 R CA -0.489 55.562 56.100 -0.081 0.000 0.864 644 R CB 0.628 30.872 30.300 -0.093 0.000 1.085 644 R HN 0.726 nan 8.270 nan 0.000 0.453 645 I N 3.698 124.241 120.570 -0.045 0.000 2.354 645 I HA 0.169 4.331 4.170 -0.013 0.000 0.286 645 I C -0.104 176.005 176.117 -0.012 0.000 1.007 645 I CA -0.779 60.506 61.300 -0.024 0.000 1.167 645 I CB 1.727 39.717 38.000 -0.016 0.000 1.320 645 I HN 0.552 nan 8.210 nan 0.000 0.458 646 E N 5.346 125.543 120.200 -0.005 0.000 2.316 646 E HA 0.447 4.789 4.350 -0.013 0.000 0.275 646 E C -0.298 176.324 176.600 0.037 0.000 1.029 646 E CA -0.262 56.142 56.400 0.008 0.000 0.871 646 E CB 1.108 30.809 29.700 0.002 0.000 1.022 646 E HN 0.656 nan 8.360 nan 0.000 0.418 647 A N 4.870 127.715 122.820 0.043 0.000 2.340 647 A HA 0.292 4.604 4.320 -0.013 0.000 0.268 647 A C -0.168 177.474 177.584 0.096 0.000 1.100 647 A CA -0.301 51.780 52.037 0.073 0.000 0.803 647 A CB 0.197 19.232 19.000 0.057 0.000 1.043 647 A HN 0.892 nan 8.150 nan 0.000 0.488 648 N N -1.200 117.596 118.700 0.160 0.000 2.714 648 N HA -0.181 4.552 4.740 -0.013 0.000 0.253 648 N C -0.263 175.300 175.510 0.089 0.000 1.024 648 N CA 1.228 54.349 53.050 0.120 0.000 0.726 648 N CB -1.266 37.251 38.487 0.050 0.000 0.908 648 N HN 1.243 nan 8.380 nan 0.000 0.542 649 A N -0.695 122.216 122.820 0.153 0.000 2.374 649 A HA 0.788 5.101 4.320 -0.013 0.000 0.305 649 A C 0.735 178.408 177.584 0.148 0.000 1.053 649 A CA 0.090 52.191 52.037 0.106 0.000 0.726 649 A CB 1.500 20.542 19.000 0.070 0.000 1.229 649 A HN 0.288 nan 8.150 nan 0.000 0.431 650 G N -0.430 108.442 108.800 0.121 0.000 2.510 650 G HA2 0.348 4.301 3.960 -0.013 0.000 0.280 650 G HA3 0.348 4.301 3.960 -0.013 0.000 0.280 650 G C 0.705 175.692 174.900 0.144 0.000 1.386 650 G CA 0.165 45.357 45.100 0.154 0.000 1.047 650 G HN 0.979 nan 8.290 nan 0.000 0.527 651 H N -0.839 118.282 119.070 0.086 0.000 2.422 651 H HA -0.056 4.492 4.556 -0.013 0.000 0.298 651 H C 2.307 177.662 175.328 0.045 0.000 1.098 651 H CA 2.135 58.226 56.048 0.072 0.000 1.315 651 H CB -0.101 29.716 29.762 0.093 0.000 1.382 651 H HN 0.424 nan 8.280 nan 0.000 0.523 652 G N -1.486 107.324 108.800 0.017 0.000 3.434 652 G HA2 0.465 4.418 3.960 -0.013 0.000 0.258 652 G HA3 0.465 4.418 3.960 -0.013 0.000 0.258 652 G C 0.210 175.083 174.900 -0.044 0.000 1.128 652 G CA 0.306 45.376 45.100 -0.050 0.000 0.792 652 G HN 0.801 nan 8.290 nan 0.000 0.539 653 G N -1.123 107.661 108.800 -0.027 0.000 2.582 653 G HA2 0.283 4.236 3.960 -0.013 0.000 0.222 653 G HA3 0.283 4.236 3.960 -0.013 0.000 0.222 653 G C 0.758 175.662 174.900 0.007 0.000 1.311 653 G CA -0.138 44.950 45.100 -0.021 0.000 0.915 653 G HN 1.076 nan 8.290 nan 0.000 0.528 654 A N -0.847 121.973 122.820 0.001 0.000 2.238 654 A HA 0.504 4.817 4.320 -0.013 0.000 0.210 654 A C 1.226 178.814 177.584 0.007 0.000 1.179 654 A CA 1.808 53.854 52.037 0.014 0.000 0.827 654 A CB -0.291 18.720 19.000 0.017 0.000 0.856 654 A HN 2.386 nan 8.150 nan 0.000 0.488 655 D N -0.542 119.852 120.400 -0.010 0.000 2.699 655 D HA -0.123 4.509 4.640 -0.013 0.000 0.239 655 D C -0.596 175.694 176.300 -0.017 0.000 1.136 655 D CA 0.862 54.851 54.000 -0.018 0.000 0.668 655 D CB -1.019 39.782 40.800 0.002 0.000 1.060 655 D HN 0.405 nan 8.370 nan 0.000 0.429 656 Q N -0.229 119.558 119.800 -0.022 0.000 2.269 656 Q HA 0.264 4.596 4.340 -0.013 0.000 0.263 656 Q C 1.119 177.103 176.000 -0.026 0.000 0.983 656 Q CA -0.640 55.161 55.803 -0.004 0.000 0.777 656 Q CB 1.920 30.669 28.738 0.018 0.000 1.273 656 Q HN 0.043 nan 8.270 nan 0.000 0.440 657 V N 1.626 121.511 119.914 -0.050 0.000 2.332 657 V HA -0.312 3.801 4.120 -0.013 0.000 0.248 657 V C 2.101 178.143 176.094 -0.088 0.000 1.055 657 V CA 2.635 64.836 62.300 -0.166 0.000 1.038 657 V CB -0.672 30.874 31.823 -0.462 0.000 0.651 657 V HN 0.869 nan 8.190 nan 0.000 0.450 658 A N -0.395 122.451 122.820 0.043 0.000 1.940 658 A HA -0.230 4.082 4.320 -0.013 0.000 0.219 658 A C 2.253 179.875 177.584 0.063 0.000 1.176 658 A CA 1.796 53.900 52.037 0.111 0.000 0.631 658 A CB -0.394 18.701 19.000 0.159 0.000 0.814 658 A HN 0.427 nan 8.150 nan 0.000 0.446 659 K N -0.213 120.209 120.400 0.037 0.000 2.155 659 K HA 0.098 4.410 4.320 -0.013 0.000 0.203 659 K C 2.199 178.804 176.600 0.009 0.000 1.052 659 K CA 1.177 57.476 56.287 0.021 0.000 0.948 659 K CB -0.856 31.652 32.500 0.013 0.000 0.728 659 K HN 0.452 nan 8.250 nan 0.000 0.448 660 A N 1.429 124.248 122.820 -0.000 0.000 1.933 660 A HA -0.118 4.194 4.320 -0.013 0.000 0.218 660 A C 2.283 179.936 177.584 0.115 0.000 1.175 660 A CA 1.168 53.206 52.037 0.002 0.000 0.628 660 A CB -0.566 18.377 19.000 -0.095 0.000 0.814 660 A HN 0.187 nan 8.150 nan 0.000 0.444 661 I N -0.416 120.233 120.570 0.132 0.000 2.127 661 I HA -0.286 3.877 4.170 -0.013 0.000 0.241 661 I C 2.522 178.644 176.117 0.007 0.000 1.075 661 I CA 1.768 63.077 61.300 0.014 0.000 1.334 661 I CB -0.473 37.543 38.000 0.027 0.000 1.040 661 I HN 0.420 nan 8.210 nan 0.000 0.405 662 E N 0.332 120.553 120.200 0.035 0.000 2.118 662 E HA -0.187 4.156 4.350 -0.013 0.000 0.195 662 E C 2.331 178.939 176.600 0.013 0.000 0.992 662 E CA 1.563 57.983 56.400 0.034 0.000 0.804 662 E CB -0.062 29.656 29.700 0.029 0.000 0.741 662 E HN 0.390 nan 8.360 nan 0.000 0.458 663 S N 0.340 116.032 115.700 -0.014 0.000 2.383 663 S HA -0.084 4.379 4.470 -0.013 0.000 0.227 663 S C 2.152 176.714 174.600 -0.064 0.000 1.026 663 S CA 0.784 58.960 58.200 -0.040 0.000 0.981 663 S CB -0.007 63.160 63.200 -0.056 0.000 0.818 663 S HN 0.130 nan 8.310 nan 0.000 0.472 664 S N 1.147 116.779 115.700 -0.114 0.000 2.383 664 S HA -0.035 4.427 4.470 -0.013 0.000 0.227 664 S C 2.035 176.672 174.600 0.062 0.000 1.026 664 S CA 0.821 58.901 58.200 -0.200 0.000 0.981 664 S CB -0.337 62.394 63.200 -0.782 0.000 0.818 664 S HN 0.310 nan 8.310 nan 0.000 0.472 665 V N 2.513 122.511 119.914 0.140 0.000 2.287 665 V HA -0.214 3.898 4.120 -0.013 0.000 0.248 665 V C 2.110 178.323 176.094 0.198 0.000 1.053 665 V CA 1.911 64.381 62.300 0.284 0.000 1.027 665 V CB -0.728 31.225 31.823 0.216 0.000 0.646 665 V HN 0.371 nan 8.190 nan 0.000 0.447 666 D N -0.235 120.233 120.400 0.113 0.000 2.097 666 D HA -0.158 4.475 4.640 -0.013 0.000 0.195 666 D C 2.061 178.428 176.300 0.112 0.000 0.989 666 D CA 1.300 55.364 54.000 0.107 0.000 0.827 666 D CB -0.349 40.471 40.800 0.032 0.000 0.966 666 D HN 0.374 nan 8.370 nan 0.000 0.456 667 L N -0.480 120.737 121.223 -0.010 0.000 1.989 667 L HA -0.255 4.078 4.340 -0.013 0.000 0.211 667 L C 2.254 179.015 176.870 -0.181 0.000 1.071 667 L CA 1.486 56.237 54.840 -0.148 0.000 0.749 667 L CB -0.229 41.603 42.059 -0.379 0.000 0.890 667 L HN 0.055 nan 8.230 nan 0.000 0.431 668 Y N -0.521 119.748 120.300 -0.052 0.000 2.337 668 Y HA -0.164 4.378 4.550 -0.012 0.000 0.293 668 Y C 3.007 178.664 175.900 -0.405 0.000 1.123 668 Y CA 1.185 59.123 58.100 -0.270 0.000 1.201 668 Y CB -0.491 37.831 38.460 -0.229 0.000 1.011 668 Y HN 0.396 nan 8.280 nan 0.000 0.545 669 S N -0.260 115.474 115.700 0.057 0.000 2.383 669 S HA -0.241 4.222 4.470 -0.013 0.000 0.227 669 S C 1.972 176.688 174.600 0.192 0.000 1.026 669 S CA 0.902 59.227 58.200 0.209 0.000 0.981 669 S CB -1.212 62.204 63.200 0.359 0.000 0.818 669 S HN 0.441 nan 8.310 nan 0.000 0.472 670 F N 2.742 122.736 119.950 0.073 0.000 2.095 670 F HA -0.019 4.501 4.527 -0.013 0.000 0.298 670 F C 1.924 177.587 175.800 -0.229 0.000 1.104 670 F CA 1.467 59.359 58.000 -0.181 0.000 1.232 670 F CB -0.505 38.516 39.000 0.035 0.000 0.987 670 F HN 0.159 nan 8.300 nan 0.000 0.475 671 L N -1.012 120.100 121.223 -0.186 0.000 2.017 671 L HA -0.230 4.102 4.340 -0.013 0.000 0.208 671 L C 2.556 179.473 176.870 0.077 0.000 1.073 671 L CA 1.053 55.797 54.840 -0.159 0.000 0.745 671 L CB -0.923 41.105 42.059 -0.052 0.000 0.894 671 L HN 0.119 nan 8.230 nan 0.000 0.432 672 F N 0.498 120.509 119.950 0.102 0.000 2.171 672 F HA -0.254 4.265 4.527 -0.012 0.000 0.300 672 F C 2.750 178.498 175.800 -0.087 0.000 1.090 672 F CA 1.495 59.542 58.000 0.079 0.000 1.293 672 F CB -0.978 38.094 39.000 0.120 0.000 1.013 672 F HN 0.151 nan 8.300 nan 0.000 0.486 673 Q N 0.929 120.681 119.800 -0.079 0.000 1.990 673 Q HA -0.133 4.199 4.340 -0.013 0.000 0.200 673 Q C 2.192 178.027 176.000 -0.276 0.000 0.980 673 Q CA 2.642 58.274 55.803 -0.285 0.000 0.832 673 Q CB -0.596 27.636 28.738 -0.844 0.000 0.897 673 Q HN 0.292 nan 8.270 nan 0.000 0.427 674 V N -1.928 117.726 119.914 -0.433 0.000 2.951 674 V HA 0.074 4.186 4.120 -0.013 0.000 0.255 674 V C 1.750 177.747 176.094 -0.162 0.000 1.088 674 V CA 1.159 63.248 62.300 -0.351 0.000 1.109 674 V CB -0.471 30.995 31.823 -0.595 0.000 0.724 674 V HN 0.330 nan 8.190 nan 0.000 0.471 675 L N 0.435 121.610 121.223 -0.080 0.000 2.607 675 L HA 0.332 4.665 4.340 -0.013 0.000 0.228 675 L C 0.289 177.176 176.870 0.029 0.000 1.123 675 L CA 0.306 55.163 54.840 0.029 0.000 0.890 675 L CB -0.813 41.333 42.059 0.146 0.000 1.103 675 L HN 0.381 nan 8.230 nan 0.000 0.468 676 D N -0.430 119.971 120.400 0.001 0.000 2.716 676 D HA -0.134 4.498 4.640 -0.013 0.000 0.239 676 D C -0.374 175.915 176.300 -0.018 0.000 1.125 676 D CA 0.198 54.191 54.000 -0.010 0.000 0.681 676 D CB -1.373 39.419 40.800 -0.015 0.000 1.070 676 D HN -0.035 nan 8.370 nan 0.000 0.432 677 V N 0.044 119.953 119.914 -0.007 0.000 2.387 677 V HA 0.602 4.715 4.120 -0.013 0.000 0.260 677 V C 0.901 176.884 176.094 -0.185 0.000 1.054 677 V CA 1.256 63.496 62.300 -0.100 0.000 0.967 677 V CB 0.421 32.188 31.823 -0.094 0.000 1.036 677 V HN 0.565 nan 8.190 nan 0.000 0.481 678 Q N 0.000 119.706 119.800 -0.157 0.000 2.315 678 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 678 Q CA 0.000 nan 55.803 nan 0.000 1.022 678 Q CB 0.000 nan 28.738 nan 0.000 1.108 678 Q HN 0.000 nan 8.270 nan 0.000 0.481