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 3e7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLHAIQTH AETYPQTDAF RSQGQSLTYQ ELWEQSDRAA AAIQKRISGE DATA SEQUENCE KKSPILVYGH MEPHMIVSFL GSVKAGHPYI PVDLSIPSER IAKIIESSGA DATA SEQUENCE ELLIHAAGLS IDAVGQQIQT VSAEELLENE GGSVSQDQWV KEHETFYIIY DATA SEQUENCE TSGSTGNPKG VQISAANLQS FTDWICADFP VSGGKIFLNQ APFSFDLSVM DATA SEQUENCE DLYPCLQSGG TLHCVTKDAV NKPKVLFEEL KKSGLNVWTS TPSFVQMCLM DATA SEQUENCE DPGFSQDLLP HADTFMFCGE VLPVSVAKAL LERFPKAKIF NTYGPTEATV DATA SEQUENCE AVTSVEITND VISRSESLPV GFAKPDMNIF IMDEEGQPLP EGEKGEIVIA DATA SEQUENCE GPSVSRGYLG EPELTEKAFF SHEGQWAYRT GDAGFIQDGQ IFCQGRLDFQ DATA SEQUENCE IKLHGYRMEL EEIEFHVRQS QYVRSAVVIP YQPNGTVEYL IAAIVPEEHE DATA SEQUENCE FEKEFQLTSA IKKELAASLP AYMIPRKFIY QDHIQMTANG KIDRKRIGEE DATA SEQUENCE VLVRSHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N 2.864 123.348 120.400 0.140 0.000 2.561 2 K HA -0.028 4.289 4.320 -0.004 0.000 0.280 2 K C 0.478 177.165 176.600 0.144 0.000 0.975 2 K CA 0.294 56.679 56.287 0.164 0.000 1.024 2 K CB 0.534 33.213 32.500 0.298 0.000 0.883 2 K HN 0.708 nan 8.250 nan 0.000 0.496 3 L N 5.107 126.375 121.223 0.075 0.000 1.990 3 L HA -0.192 4.145 4.340 -0.004 0.000 0.213 3 L C 1.716 178.641 176.870 0.092 0.000 1.072 3 L CA 1.906 56.786 54.840 0.067 0.000 0.755 3 L CB -0.599 41.440 42.059 -0.032 0.000 0.889 3 L HN 0.850 nan 8.230 nan 0.000 0.432 4 L N -1.302 119.959 121.223 0.063 0.000 2.079 4 L HA -0.269 4.068 4.340 -0.004 0.000 0.210 4 L C 2.683 179.490 176.870 -0.104 0.000 1.081 4 L CA 1.323 56.134 54.840 -0.049 0.000 0.752 4 L CB -1.114 40.746 42.059 -0.330 0.000 0.896 4 L HN 0.447 nan 8.230 nan 0.000 0.433 5 H N -0.267 118.880 119.070 0.129 0.000 2.389 5 H HA -0.037 4.516 4.556 -0.005 0.000 0.299 5 H C 2.307 177.546 175.328 -0.148 0.000 1.081 5 H CA 1.376 57.455 56.048 0.052 0.000 1.345 5 H CB -0.020 29.807 29.762 0.108 0.000 1.393 5 H HN 0.362 nan 8.280 nan 0.000 0.520 6 A N 1.218 124.031 122.820 -0.012 0.000 1.877 6 A HA -0.129 4.188 4.320 -0.004 0.000 0.216 6 A C 2.663 179.999 177.584 -0.412 0.000 1.186 6 A CA 1.314 53.215 52.037 -0.226 0.000 0.620 6 A CB -0.835 18.143 19.000 -0.036 0.000 0.822 6 A HN 0.280 nan 8.150 nan 0.000 0.443 7 I N -0.510 120.018 120.570 -0.069 0.000 2.163 7 I HA -0.341 3.826 4.170 -0.004 0.000 0.243 7 I C 2.831 178.799 176.117 -0.247 0.000 1.085 7 I CA 1.926 63.294 61.300 0.114 0.000 1.347 7 I CB -0.412 37.752 38.000 0.273 0.000 1.044 7 I HN 0.555 nan 8.210 nan 0.000 0.408 8 Q N 0.510 119.870 119.800 -0.734 0.000 2.096 8 Q HA -0.230 4.108 4.340 -0.004 0.000 0.204 8 Q C 2.130 177.763 176.000 -0.612 0.000 0.982 8 Q CA 2.382 57.415 55.803 -1.283 0.000 0.850 8 Q CB -0.066 27.991 28.738 -1.135 0.000 0.901 8 Q HN 0.429 nan 8.270 nan 0.000 0.422 9 T N 0.352 114.649 114.554 -0.427 0.000 2.821 9 T HA -0.123 4.224 4.350 -0.004 0.000 0.267 9 T C 1.379 175.924 174.700 -0.259 0.000 1.046 9 T CA 1.227 63.131 62.100 -0.326 0.000 1.139 9 T CB -0.255 68.417 68.868 -0.326 0.000 0.871 9 T HN 0.440 nan 8.240 nan 0.000 0.454 10 H N 0.943 119.932 119.070 -0.134 0.000 2.423 10 H HA 0.210 4.764 4.556 -0.004 0.000 0.297 10 H C 2.490 177.796 175.328 -0.036 0.000 1.075 10 H CA 1.057 57.031 56.048 -0.124 0.000 1.342 10 H CB -0.571 28.851 29.762 -0.566 0.000 1.395 10 H HN 0.396 nan 8.280 nan 0.000 0.530 11 A N 0.874 123.733 122.820 0.064 0.000 2.014 11 A HA -0.118 4.199 4.320 -0.004 0.000 0.218 11 A C 2.194 179.798 177.584 0.035 0.000 1.163 11 A CA 1.290 53.396 52.037 0.115 0.000 0.652 11 A CB -0.075 18.957 19.000 0.054 0.000 0.808 11 A HN 0.425 nan 8.150 nan 0.000 0.449 12 E N -1.210 118.952 120.200 -0.064 0.000 2.099 12 E HA -0.037 4.311 4.350 -0.004 0.000 0.191 12 E C 2.007 178.538 176.600 -0.114 0.000 0.962 12 E CA 1.162 57.519 56.400 -0.072 0.000 0.826 12 E CB -0.069 29.569 29.700 -0.104 0.000 0.788 12 E HN 0.537 nan 8.360 nan 0.000 0.461 13 T N 0.437 114.871 114.554 -0.199 0.000 2.639 13 T HA -0.118 4.229 4.350 -0.004 0.000 0.261 13 T C 0.253 174.651 174.700 -0.504 0.000 1.053 13 T CA 1.218 63.038 62.100 -0.466 0.000 1.158 13 T CB -0.247 68.159 68.868 -0.771 0.000 0.863 13 T HN 0.136 nan 8.240 nan 0.000 0.413 14 Y N 1.323 121.624 120.300 0.001 0.000 2.836 14 Y HA 0.358 4.906 4.550 -0.004 0.000 0.359 14 Y C -1.970 173.962 175.900 0.054 0.000 1.060 14 Y CA -3.379 54.729 58.100 0.014 0.000 1.161 14 Y CB 0.266 38.718 38.460 -0.013 0.000 1.225 14 Y HN 0.158 nan 8.280 nan 0.000 0.621 15 P HA -0.157 nan 4.420 nan 0.000 0.225 15 P C 0.682 178.090 177.300 0.180 0.000 1.148 15 P CA 1.329 64.535 63.100 0.178 0.000 0.779 15 P CB 0.635 32.405 31.700 0.117 0.000 0.780 16 Q N -0.555 119.342 119.800 0.161 0.000 2.402 16 Q HA 0.039 4.377 4.340 -0.004 0.000 0.206 16 Q C 1.166 177.249 176.000 0.138 0.000 0.919 16 Q CA 0.486 56.367 55.803 0.130 0.000 0.923 16 Q CB -0.630 28.167 28.738 0.098 0.000 1.048 16 Q HN 0.228 nan 8.270 nan 0.000 0.515 17 T N 1.376 116.035 114.554 0.175 0.000 2.901 17 T HA 0.041 4.389 4.350 -0.004 0.000 0.301 17 T C -0.081 174.744 174.700 0.209 0.000 1.012 17 T CA -0.586 61.605 62.100 0.151 0.000 1.135 17 T CB 0.513 69.437 68.868 0.092 0.000 0.936 17 T HN -0.099 nan 8.240 nan 0.000 0.539 18 D N 2.803 123.283 120.400 0.134 0.000 2.414 18 D HA 0.396 5.034 4.640 -0.004 0.000 0.242 18 D C 0.667 177.023 176.300 0.095 0.000 1.129 18 D CA 0.169 54.225 54.000 0.094 0.000 0.885 18 D CB 1.284 42.113 40.800 0.048 0.000 1.198 18 D HN 0.704 nan 8.370 nan 0.000 0.437 19 A N 2.046 124.803 122.820 -0.105 0.000 2.211 19 A HA 0.193 4.511 4.320 -0.004 0.000 0.208 19 A C 0.041 177.555 177.584 -0.117 0.000 1.250 19 A CA 0.002 51.786 52.037 -0.421 0.000 0.935 19 A CB 0.431 18.685 19.000 -1.243 0.000 0.982 19 A HN 0.415 nan 8.150 nan 0.000 0.490 20 F N 0.190 120.004 119.950 -0.227 0.000 2.605 20 F HA 0.596 5.121 4.527 -0.004 0.000 0.320 20 F C -0.829 174.884 175.800 -0.146 0.000 1.159 20 F CA -0.590 57.296 58.000 -0.190 0.000 0.999 20 F CB 1.431 40.286 39.000 -0.242 0.000 1.258 20 F HN -0.057 nan 8.300 nan 0.000 0.464 21 R N 3.440 123.626 120.500 -0.524 0.000 2.513 21 R HA 0.636 4.973 4.340 -0.004 0.000 0.301 21 R C -1.360 174.539 176.300 -0.668 0.000 0.968 21 R CA -0.960 54.898 56.100 -0.404 0.000 0.872 21 R CB 2.101 32.269 30.300 -0.219 0.000 1.177 21 R HN 0.498 nan 8.270 nan 0.000 0.444 22 S N 2.849 118.307 115.700 -0.405 0.000 2.680 22 S HA 0.099 4.566 4.470 -0.004 0.000 0.262 22 S C -1.067 173.434 174.600 -0.164 0.000 1.138 22 S CA -0.504 57.494 58.200 -0.337 0.000 1.072 22 S CB 0.551 63.634 63.200 -0.195 0.000 1.097 22 S HN 0.714 nan 8.310 nan 0.000 0.468 23 Q N 2.771 122.471 119.800 -0.166 0.000 2.448 23 Q HA -0.220 4.117 4.340 -0.004 0.000 0.357 23 Q C 1.106 177.077 176.000 -0.049 0.000 1.443 23 Q CA 0.999 56.758 55.803 -0.073 0.000 0.996 23 Q CB -1.630 27.089 28.738 -0.032 0.000 1.180 23 Q HN 1.678 nan 8.270 nan 0.000 0.338 24 G N 0.294 109.068 108.800 -0.045 0.000 2.412 24 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.252 24 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.252 24 G C 0.228 175.111 174.900 -0.029 0.000 1.038 24 G CA 0.874 45.961 45.100 -0.023 0.000 0.628 24 G HN 0.488 nan 8.290 nan 0.000 0.531 25 Q N 0.851 120.626 119.800 -0.041 0.000 2.259 25 Q HA 0.583 4.920 4.340 -0.004 0.000 0.246 25 Q C 0.345 176.325 176.000 -0.032 0.000 0.920 25 Q CA 0.326 56.108 55.803 -0.035 0.000 0.895 25 Q CB 1.477 30.190 28.738 -0.042 0.000 1.220 25 Q HN 0.672 nan 8.270 nan 0.000 0.439 26 S N 1.180 116.871 115.700 -0.016 0.000 2.697 26 S HA 0.848 5.315 4.470 -0.004 0.000 0.289 26 S C -1.435 173.170 174.600 0.008 0.000 1.149 26 S CA -0.863 57.338 58.200 0.001 0.000 0.850 26 S CB 1.638 64.837 63.200 -0.002 0.000 1.151 26 S HN 0.397 nan 8.310 nan 0.000 0.491 27 L N 1.444 122.679 121.223 0.020 0.000 2.588 27 L HA 0.582 4.919 4.340 -0.004 0.000 0.263 27 L C -0.169 176.690 176.870 -0.018 0.000 0.935 27 L CA 0.099 54.932 54.840 -0.013 0.000 0.891 27 L CB 2.022 44.052 42.059 -0.049 0.000 1.318 27 L HN 1.169 nan 8.230 nan 0.000 0.409 28 T N 0.200 114.758 114.554 0.008 0.000 2.874 28 T HA 0.302 4.649 4.350 -0.004 0.000 0.281 28 T C 1.046 175.777 174.700 0.052 0.000 0.994 28 T CA -0.009 62.127 62.100 0.060 0.000 1.015 28 T CB 0.540 69.474 68.868 0.109 0.000 1.028 28 T HN 0.445 nan 8.240 nan 0.000 0.523 29 Y N -0.050 120.311 120.300 0.101 0.000 2.403 29 Y HA -0.072 4.475 4.550 -0.005 0.000 0.291 29 Y C 2.979 178.981 175.900 0.171 0.000 1.143 29 Y CA 1.530 59.712 58.100 0.137 0.000 1.257 29 Y CB -0.232 38.322 38.460 0.156 0.000 0.984 29 Y HN 0.777 nan 8.280 nan 0.000 0.550 30 Q N 0.359 120.324 119.800 0.275 0.000 2.083 30 Q HA -0.183 4.155 4.340 -0.004 0.000 0.198 30 Q C 1.755 177.870 176.000 0.191 0.000 0.969 30 Q CA 1.581 57.524 55.803 0.233 0.000 0.838 30 Q CB 0.022 28.861 28.738 0.169 0.000 0.900 30 Q HN 0.521 nan 8.270 nan 0.000 0.436 31 E N 0.354 120.623 120.200 0.115 0.000 2.047 31 E HA -0.191 4.156 4.350 -0.004 0.000 0.191 31 E C 2.043 178.657 176.600 0.023 0.000 0.987 31 E CA 1.081 57.512 56.400 0.053 0.000 0.799 31 E CB -0.133 29.576 29.700 0.015 0.000 0.752 31 E HN 0.279 nan 8.360 nan 0.000 0.449 32 L N 0.857 122.086 121.223 0.010 0.000 2.042 32 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 32 L C 1.954 178.843 176.870 0.030 0.000 1.076 32 L CA 1.798 56.610 54.840 -0.047 0.000 0.749 32 L CB -0.604 41.390 42.059 -0.109 0.000 0.893 32 L HN 0.342 nan 8.230 nan 0.000 0.432 33 W N 0.598 121.883 121.300 -0.025 0.000 2.436 33 W HA -0.135 4.522 4.660 -0.006 0.000 0.284 33 W C 2.000 178.517 176.519 -0.004 0.000 1.225 33 W CA 1.652 58.995 57.345 -0.003 0.000 1.271 33 W CB 0.155 29.651 29.460 0.061 0.000 1.114 33 W HN 0.355 nan 8.180 nan 0.000 0.559 34 E N 0.091 120.300 120.200 0.016 0.000 2.076 34 E HA -0.203 4.144 4.350 -0.004 0.000 0.190 34 E C 2.118 178.638 176.600 -0.133 0.000 0.979 34 E CA 0.916 57.279 56.400 -0.062 0.000 0.807 34 E CB -0.425 29.302 29.700 0.045 0.000 0.761 34 E HN 0.397 nan 8.360 nan 0.000 0.454 35 Q N 0.705 120.441 119.800 -0.107 0.000 2.079 35 Q HA -0.132 4.205 4.340 -0.004 0.000 0.200 35 Q C 2.472 178.360 176.000 -0.185 0.000 0.974 35 Q CA 1.803 57.534 55.803 -0.119 0.000 0.840 35 Q CB -0.099 28.585 28.738 -0.090 0.000 0.898 35 Q HN 0.221 nan 8.270 nan 0.000 0.430 36 S N 0.859 116.410 115.700 -0.249 0.000 2.382 36 S HA -0.201 4.266 4.470 -0.004 0.000 0.228 36 S C 1.388 175.774 174.600 -0.358 0.000 1.027 36 S CA 1.451 59.464 58.200 -0.313 0.000 0.991 36 S CB -0.269 62.708 63.200 -0.371 0.000 0.823 36 S HN 0.219 nan 8.310 nan 0.000 0.469 37 D N 1.641 121.779 120.400 -0.437 0.000 2.097 37 D HA 0.001 4.638 4.640 -0.004 0.000 0.195 37 D C 2.305 178.487 176.300 -0.197 0.000 0.989 37 D CA 1.074 54.856 54.000 -0.364 0.000 0.827 37 D CB -0.284 40.297 40.800 -0.365 0.000 0.966 37 D HN 0.389 nan 8.370 nan 0.000 0.456 38 R N 0.259 120.661 120.500 -0.163 0.000 2.091 38 R HA -0.068 4.269 4.340 -0.004 0.000 0.238 38 R C 2.247 178.477 176.300 -0.117 0.000 1.136 38 R CA 1.408 57.440 56.100 -0.113 0.000 0.959 38 R CB -0.288 29.954 30.300 -0.096 0.000 0.856 38 R HN 0.111 nan 8.270 nan 0.000 0.437 39 A N 0.880 123.613 122.820 -0.144 0.000 1.865 39 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 39 A C 2.361 179.871 177.584 -0.124 0.000 1.191 39 A CA 1.811 53.763 52.037 -0.142 0.000 0.623 39 A CB -1.002 17.898 19.000 -0.166 0.000 0.826 39 A HN 0.427 nan 8.150 nan 0.000 0.444 40 A N -0.089 122.652 122.820 -0.132 0.000 1.903 40 A HA 0.000 4.318 4.320 -0.004 0.000 0.219 40 A C 2.547 180.098 177.584 -0.056 0.000 1.191 40 A CA 2.785 54.768 52.037 -0.090 0.000 0.638 40 A CB -1.209 17.739 19.000 -0.087 0.000 0.823 40 A HN 1.222 nan 8.150 nan 0.000 0.451 41 A N -0.552 122.234 122.820 -0.057 0.000 1.902 41 A HA 0.173 4.491 4.320 -0.004 0.000 0.217 41 A C 2.493 180.050 177.584 -0.045 0.000 1.181 41 A CA 2.165 54.179 52.037 -0.038 0.000 0.623 41 A CB -0.965 18.013 19.000 -0.037 0.000 0.818 41 A HN 1.160 nan 8.150 nan 0.000 0.443 42 A N -0.351 122.431 122.820 -0.064 0.000 1.969 42 A HA 0.017 4.334 4.320 -0.004 0.000 0.218 42 A C 2.086 179.628 177.584 -0.071 0.000 1.169 42 A CA 1.266 53.263 52.037 -0.067 0.000 0.635 42 A CB -0.518 18.433 19.000 -0.082 0.000 0.810 42 A HN 0.489 nan 8.150 nan 0.000 0.445 43 I N -0.406 120.115 120.570 -0.082 0.000 2.179 43 I HA -0.309 3.859 4.170 -0.004 0.000 0.242 43 I C 2.553 178.616 176.117 -0.090 0.000 1.088 43 I CA 1.436 62.675 61.300 -0.101 0.000 1.357 43 I CB -0.371 37.557 38.000 -0.121 0.000 1.051 43 I HN 0.429 nan 8.210 nan 0.000 0.409 44 Q N 0.528 120.298 119.800 -0.050 0.000 2.439 44 Q HA -0.186 4.151 4.340 -0.004 0.000 0.211 44 Q C 1.669 177.658 176.000 -0.019 0.000 0.978 44 Q CA 0.942 56.736 55.803 -0.016 0.000 0.897 44 Q CB -0.032 28.717 28.738 0.017 0.000 0.956 44 Q HN 0.503 nan 8.270 nan 0.000 0.483 45 K N -0.181 120.199 120.400 -0.032 0.000 2.393 45 K HA 0.065 4.382 4.320 -0.004 0.000 0.193 45 K C 1.371 177.951 176.600 -0.033 0.000 1.026 45 K CA 0.250 56.520 56.287 -0.027 0.000 1.064 45 K CB 0.414 32.897 32.500 -0.030 0.000 0.833 45 K HN 0.054 nan 8.250 nan 0.000 0.521 46 R N 0.446 120.917 120.500 -0.048 0.000 2.373 46 R HA 0.265 4.602 4.340 -0.004 0.000 0.221 46 R C 0.575 176.844 176.300 -0.052 0.000 0.893 46 R CA 0.106 56.176 56.100 -0.050 0.000 1.049 46 R CB 0.498 30.761 30.300 -0.062 0.000 1.119 46 R HN 0.131 nan 8.270 nan 0.000 0.535 47 I N -2.404 118.130 120.570 -0.059 0.000 2.894 47 I HA 0.458 4.626 4.170 -0.004 0.000 0.302 47 I C -0.445 175.677 176.117 0.008 0.000 1.188 47 I CA -1.308 59.965 61.300 -0.046 0.000 1.014 47 I CB 2.258 40.188 38.000 -0.118 0.000 1.242 47 I HN -0.155 nan 8.210 nan 0.000 0.430 48 S N 1.998 117.724 115.700 0.044 0.000 2.565 48 S HA 0.398 4.865 4.470 -0.004 0.000 0.276 48 S C 0.914 175.597 174.600 0.139 0.000 1.326 48 S CA -0.025 58.216 58.200 0.068 0.000 1.045 48 S CB 1.275 64.503 63.200 0.047 0.000 0.918 48 S HN 1.045 nan 8.310 nan 0.000 0.505 49 G N 0.898 109.766 108.800 0.112 0.000 2.985 49 G HA2 0.040 3.998 3.960 -0.004 0.000 0.209 49 G HA3 0.040 3.998 3.960 -0.004 0.000 0.209 49 G C 0.961 175.876 174.900 0.024 0.000 1.165 49 G CA 0.025 45.186 45.100 0.102 0.000 0.776 49 G HN 0.773 nan 8.290 nan 0.000 0.541 50 E N 0.692 120.912 120.200 0.033 0.000 2.086 50 E HA -0.152 4.195 4.350 -0.004 0.000 0.205 50 E C 0.954 177.550 176.600 -0.006 0.000 1.027 50 E CA 1.309 57.716 56.400 0.012 0.000 0.830 50 E CB 0.044 29.755 29.700 0.019 0.000 0.751 50 E HN 0.413 nan 8.360 nan 0.000 0.456 51 K N -0.878 119.521 120.400 -0.001 0.000 2.443 51 K HA 0.352 4.669 4.320 -0.004 0.000 0.251 51 K C -0.771 175.784 176.600 -0.075 0.000 0.972 51 K CA -0.820 55.450 56.287 -0.028 0.000 0.833 51 K CB 1.753 34.251 32.500 -0.003 0.000 1.317 51 K HN -0.213 nan 8.250 nan 0.000 0.441 52 K N 1.808 122.132 120.400 -0.127 0.000 2.502 52 K HA 0.082 4.399 4.320 -0.004 0.000 0.244 52 K C -0.210 176.356 176.600 -0.056 0.000 1.249 52 K CA -0.225 55.916 56.287 -0.245 0.000 1.193 52 K CB -0.005 32.367 32.500 -0.214 0.000 1.674 52 K HN 0.553 nan 8.250 nan 0.000 0.302 53 S N 1.063 116.829 115.700 0.110 0.000 2.549 53 S HA 0.239 4.706 4.470 -0.004 0.000 0.279 53 S C -2.354 172.394 174.600 0.247 0.000 1.321 53 S CA -1.487 56.816 58.200 0.172 0.000 1.054 53 S CB 0.617 63.910 63.200 0.155 0.000 0.899 53 S HN 0.116 nan 8.310 nan 0.000 0.497 54 P HA 0.319 nan 4.420 nan 0.000 0.269 54 P C -0.782 176.575 177.300 0.095 0.000 1.215 54 P CA -0.247 62.924 63.100 0.118 0.000 0.780 54 P CB 0.322 32.082 31.700 0.101 0.000 0.898 55 I N 2.456 123.083 120.570 0.095 0.000 2.410 55 I HA 0.220 4.387 4.170 -0.004 0.000 0.286 55 I C -0.338 175.846 176.117 0.111 0.000 1.009 55 I CA -0.958 60.379 61.300 0.062 0.000 1.111 55 I CB 1.289 39.304 38.000 0.025 0.000 1.262 55 I HN 0.088 nan 8.210 nan 0.000 0.443 56 L N 7.301 128.577 121.223 0.088 0.000 2.367 56 L HA 0.247 4.584 4.340 -0.004 0.000 0.275 56 L C -0.129 176.842 176.870 0.169 0.000 1.129 56 L CA 0.155 55.067 54.840 0.120 0.000 0.839 56 L CB 1.118 43.212 42.059 0.059 0.000 1.133 56 L HN 0.286 nan 8.230 nan 0.000 0.453 57 V N 4.674 124.738 119.914 0.251 0.000 2.334 57 V HA 0.257 4.374 4.120 -0.004 0.000 0.281 57 V C -0.857 175.443 176.094 0.343 0.000 1.016 57 V CA -0.742 61.726 62.300 0.281 0.000 0.832 57 V CB 0.971 33.031 31.823 0.395 0.000 0.999 57 V HN 0.468 nan 8.190 nan 0.000 0.439 58 Y N 4.151 124.535 120.300 0.140 0.000 2.341 58 Y HA 0.847 5.395 4.550 -0.005 0.000 0.337 58 Y C 0.443 176.429 175.900 0.144 0.000 1.014 58 Y CA 0.326 58.511 58.100 0.141 0.000 1.111 58 Y CB 1.539 40.071 38.460 0.121 0.000 1.194 58 Y HN 0.830 nan 8.280 nan 0.000 0.462 59 G N 4.312 112.948 108.800 -0.273 0.000 2.368 59 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.269 59 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.269 59 G C -1.112 173.790 174.900 0.004 0.000 1.291 59 G CA -0.124 44.839 45.100 -0.229 0.000 0.903 59 G HN 0.699 nan 8.290 nan 0.000 0.483 60 H N -0.760 118.296 119.070 -0.023 0.000 3.977 60 H HA 0.491 5.045 4.556 -0.004 0.000 0.161 60 H C 0.852 176.286 175.328 0.177 0.000 1.259 60 H CA 0.082 56.159 56.048 0.049 0.000 1.319 60 H CB 0.622 30.386 29.762 0.003 0.000 1.481 60 H HN 0.248 nan 8.280 nan 0.000 0.404 61 M N 1.979 121.590 119.600 0.017 0.000 2.705 61 M HA 0.192 4.669 4.480 -0.004 0.000 0.387 61 M C -1.104 175.337 176.300 0.235 0.000 1.204 61 M CA -0.177 55.218 55.300 0.159 0.000 0.905 61 M CB 1.476 33.993 32.600 -0.138 0.000 1.394 61 M HN 0.186 nan 8.290 nan 0.000 0.515 62 E N 0.799 121.066 120.200 0.111 0.000 2.390 62 E HA 0.090 4.437 4.350 -0.004 0.000 0.261 62 E C -1.702 174.829 176.600 -0.114 0.000 1.076 62 E CA -1.313 55.105 56.400 0.030 0.000 0.905 62 E CB 0.218 29.908 29.700 -0.018 0.000 0.984 62 E HN -0.049 nan 8.360 nan 0.000 0.427 63 P HA -0.205 nan 4.420 nan 0.000 0.218 63 P C 0.469 177.388 177.300 -0.634 0.000 1.146 63 P CA 1.245 64.032 63.100 -0.521 0.000 0.813 63 P CB 0.140 31.611 31.700 -0.382 0.000 0.778 64 H N -2.212 116.647 119.070 -0.352 0.000 2.524 64 H HA 0.070 4.623 4.556 -0.004 0.000 0.282 64 H C 1.860 176.888 175.328 -0.500 0.000 1.016 64 H CA 0.894 56.725 56.048 -0.361 0.000 1.270 64 H CB -0.387 29.235 29.762 -0.232 0.000 1.394 64 H HN 0.163 nan 8.280 nan 0.000 0.568 65 M N -0.186 119.096 119.600 -0.531 0.000 2.123 65 M HA -0.099 4.378 4.480 -0.004 0.000 0.263 65 M C 2.410 177.734 176.300 -1.627 0.000 1.069 65 M CA 0.857 55.615 55.300 -0.904 0.000 1.133 65 M CB -0.817 31.320 32.600 -0.771 0.000 1.356 65 M HN 0.208 nan 8.290 nan 0.000 0.415 66 I N 0.435 120.132 120.570 -1.454 0.000 2.394 66 I HA -0.142 4.026 4.170 -0.004 0.000 0.251 66 I C 2.131 177.771 176.117 -0.795 0.000 1.136 66 I CA 1.059 61.576 61.300 -1.305 0.000 1.425 66 I CB -0.362 36.872 38.000 -1.276 0.000 1.079 66 I HN -0.051 nan 8.210 nan 0.000 0.425 67 V N 0.034 119.562 119.914 -0.643 0.000 2.307 67 V HA -0.246 3.872 4.120 -0.004 0.000 0.245 67 V C 2.564 178.455 176.094 -0.338 0.000 1.045 67 V CA 2.125 64.189 62.300 -0.393 0.000 1.024 67 V CB -0.878 30.793 31.823 -0.255 0.000 0.651 67 V HN 0.444 nan 8.190 nan 0.000 0.449 68 S N -0.513 114.967 115.700 -0.367 0.000 2.383 68 S HA -0.094 4.373 4.470 -0.004 0.000 0.227 68 S C 1.789 176.292 174.600 -0.163 0.000 1.026 68 S CA 1.410 59.468 58.200 -0.237 0.000 0.981 68 S CB -0.431 62.658 63.200 -0.185 0.000 0.818 68 S HN 0.569 nan 8.310 nan 0.000 0.472 69 F N 0.798 120.425 119.950 -0.538 0.000 2.069 69 F HA -0.150 4.375 4.527 -0.005 0.000 0.298 69 F C 2.093 177.605 175.800 -0.480 0.000 1.113 69 F CA 0.397 57.878 58.000 -0.865 0.000 1.214 69 F CB -0.277 38.117 39.000 -1.011 0.000 0.978 69 F HN 0.198 nan 8.300 nan 0.000 0.474 70 L N 0.384 121.528 121.223 -0.133 0.000 2.141 70 L HA -0.078 4.259 4.340 -0.004 0.000 0.209 70 L C 2.706 179.435 176.870 -0.234 0.000 1.094 70 L CA 1.649 56.393 54.840 -0.159 0.000 0.763 70 L CB -1.749 40.216 42.059 -0.157 0.000 0.908 70 L HN 0.070 nan 8.230 nan 0.000 0.437 71 G N -1.968 106.703 108.800 -0.216 0.000 2.418 71 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.217 71 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.217 71 G C 1.842 176.663 174.900 -0.133 0.000 1.158 71 G CA 1.019 46.003 45.100 -0.194 0.000 0.771 71 G HN 0.411 nan 8.290 nan 0.000 0.545 72 S N 0.216 115.858 115.700 -0.096 0.000 2.351 72 S HA -0.198 4.269 4.470 -0.004 0.000 0.220 72 S C 2.703 177.288 174.600 -0.025 0.000 1.035 72 S CA 2.818 61.004 58.200 -0.023 0.000 1.031 72 S CB -0.672 62.566 63.200 0.064 0.000 0.928 72 S HN 0.664 nan 8.310 nan 0.000 0.433 73 V N -0.033 119.800 119.914 -0.135 0.000 2.407 73 V HA -0.017 4.100 4.120 -0.004 0.000 0.248 73 V C 2.174 178.202 176.094 -0.110 0.000 1.055 73 V CA 1.866 64.042 62.300 -0.206 0.000 1.049 73 V CB -0.930 30.568 31.823 -0.540 0.000 0.662 73 V HN 0.380 nan 8.190 nan 0.000 0.455 74 K N 0.998 121.281 120.400 -0.195 0.000 2.283 74 K HA 0.134 4.452 4.320 -0.004 0.000 0.202 74 K C 2.079 178.749 176.600 0.117 0.000 1.048 74 K CA 1.268 57.440 56.287 -0.192 0.000 0.948 74 K CB -0.264 31.981 32.500 -0.425 0.000 0.742 74 K HN 0.630 nan 8.250 nan 0.000 0.458 75 A N 0.139 122.994 122.820 0.059 0.000 2.251 75 A HA 0.212 4.529 4.320 -0.004 0.000 0.209 75 A C 1.294 178.995 177.584 0.195 0.000 1.187 75 A CA 0.812 52.922 52.037 0.122 0.000 0.823 75 A CB -0.025 19.021 19.000 0.077 0.000 0.846 75 A HN 0.375 nan 8.150 nan 0.000 0.486 76 G N -1.457 107.427 108.800 0.141 0.000 2.157 76 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.239 76 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.239 76 G C -0.095 174.761 174.900 -0.073 0.000 0.982 76 G CA 0.396 45.526 45.100 0.051 0.000 0.650 76 G HN 0.716 nan 8.290 nan 0.000 0.527 77 H N 0.955 120.011 119.070 -0.023 0.000 2.524 77 H HA 0.585 5.138 4.556 -0.004 0.000 0.353 77 H C -2.242 173.050 175.328 -0.059 0.000 1.136 77 H CA -1.438 54.593 56.048 -0.028 0.000 1.193 77 H CB 2.415 32.171 29.762 -0.011 0.000 1.558 77 H HN 0.135 nan 8.280 nan 0.000 0.515 78 P HA 0.093 nan 4.420 nan 0.000 0.281 78 P C -1.276 176.036 177.300 0.020 0.000 1.249 78 P CA -0.476 62.586 63.100 -0.064 0.000 0.810 78 P CB 1.112 32.760 31.700 -0.087 0.000 1.008 79 Y N -0.355 119.908 120.300 -0.062 0.000 2.446 79 Y HA 0.718 5.265 4.550 -0.005 0.000 0.338 79 Y C -0.501 175.399 175.900 0.001 0.000 1.055 79 Y CA -1.528 56.550 58.100 -0.038 0.000 1.101 79 Y CB 1.035 39.436 38.460 -0.098 0.000 1.221 79 Y HN 0.106 nan 8.280 nan 0.000 0.460 80 I N 5.650 126.311 120.570 0.152 0.000 2.371 80 I HA 0.290 4.457 4.170 -0.004 0.000 0.282 80 I C -2.410 173.834 176.117 0.211 0.000 1.031 80 I CA -2.402 58.981 61.300 0.138 0.000 1.180 80 I CB 1.709 39.805 38.000 0.161 0.000 1.336 80 I HN 0.449 nan 8.210 nan 0.000 0.467 81 P HA 0.098 nan 4.420 nan 0.000 0.271 81 P C -0.708 176.725 177.300 0.222 0.000 1.226 81 P CA -0.002 63.249 63.100 0.251 0.000 0.765 81 P CB 1.609 33.407 31.700 0.162 0.000 0.835 82 V N 4.069 124.152 119.914 0.281 0.000 2.409 82 V HA 0.192 4.310 4.120 -0.004 0.000 0.290 82 V C 0.192 176.470 176.094 0.308 0.000 1.017 82 V CA -0.414 62.046 62.300 0.267 0.000 0.841 82 V CB 1.405 33.408 31.823 0.300 0.000 1.003 82 V HN 0.504 nan 8.190 nan 0.000 0.426 83 D N 2.727 123.254 120.400 0.212 0.000 2.313 83 D HA 0.333 4.970 4.640 -0.004 0.000 0.247 83 D C 1.261 177.666 176.300 0.175 0.000 1.094 83 D CA -0.313 53.804 54.000 0.194 0.000 0.925 83 D CB 1.371 42.289 40.800 0.197 0.000 1.188 83 D HN 0.405 nan 8.370 nan 0.000 0.430 84 L N 1.798 123.052 121.223 0.052 0.000 2.263 84 L HA -0.194 4.144 4.340 -0.004 0.000 0.216 84 L C 2.129 179.058 176.870 0.097 0.000 1.111 84 L CA 1.274 56.108 54.840 -0.009 0.000 0.773 84 L CB -0.733 41.264 42.059 -0.103 0.000 0.906 84 L HN 0.465 nan 8.230 nan 0.000 0.439 85 S N -0.732 115.040 115.700 0.119 0.000 2.522 85 S HA 0.042 4.510 4.470 -0.004 0.000 0.227 85 S C 0.892 175.547 174.600 0.091 0.000 0.986 85 S CA -0.039 58.229 58.200 0.112 0.000 0.929 85 S CB -0.448 62.860 63.200 0.181 0.000 0.769 85 S HN 0.285 nan 8.310 nan 0.000 0.529 86 I N 4.609 125.250 120.570 0.118 0.000 2.379 86 I HA 0.254 4.421 4.170 -0.004 0.000 0.290 86 I C -2.060 174.091 176.117 0.058 0.000 1.063 86 I CA -2.388 58.953 61.300 0.068 0.000 1.351 86 I CB 0.773 38.820 38.000 0.078 0.000 1.410 86 I HN 0.110 nan 8.210 nan 0.000 0.505 87 P HA 0.088 nan 4.420 nan 0.000 0.272 87 P C 0.511 177.792 177.300 -0.031 0.000 1.223 87 P CA -0.167 62.925 63.100 -0.014 0.000 0.784 87 P CB 0.982 32.655 31.700 -0.045 0.000 0.923 88 S N 1.620 117.299 115.700 -0.035 0.000 2.378 88 S HA -0.246 4.221 4.470 -0.004 0.000 0.229 88 S C 1.673 176.237 174.600 -0.060 0.000 1.052 88 S CA 1.908 60.073 58.200 -0.059 0.000 1.084 88 S CB -0.694 62.478 63.200 -0.046 0.000 0.950 88 S HN 0.614 nan 8.310 nan 0.000 0.440 89 E N 0.246 120.421 120.200 -0.042 0.000 2.110 89 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 89 E C 2.393 178.974 176.600 -0.031 0.000 0.988 89 E CA 0.725 57.109 56.400 -0.028 0.000 0.804 89 E CB -0.097 29.597 29.700 -0.009 0.000 0.745 89 E HN 0.344 nan 8.360 nan 0.000 0.458 90 R N 0.740 121.213 120.500 -0.045 0.000 2.075 90 R HA -0.098 4.239 4.340 -0.004 0.000 0.232 90 R C 2.329 178.580 176.300 -0.082 0.000 1.126 90 R CA 1.008 57.080 56.100 -0.047 0.000 0.963 90 R CB -0.114 30.155 30.300 -0.051 0.000 0.858 90 R HN 0.147 nan 8.270 nan 0.000 0.435 91 I N 0.631 121.146 120.570 -0.092 0.000 2.208 91 I HA -0.284 3.883 4.170 -0.004 0.000 0.245 91 I C 2.517 178.554 176.117 -0.133 0.000 1.097 91 I CA 1.421 62.642 61.300 -0.131 0.000 1.363 91 I CB -0.571 37.332 38.000 -0.162 0.000 1.051 91 I HN 0.300 nan 8.210 nan 0.000 0.413 92 A N 0.546 123.307 122.820 -0.099 0.000 1.933 92 A HA -0.245 4.072 4.320 -0.004 0.000 0.218 92 A C 2.249 179.790 177.584 -0.072 0.000 1.175 92 A CA 1.774 53.764 52.037 -0.078 0.000 0.628 92 A CB -0.395 18.574 19.000 -0.051 0.000 0.814 92 A HN 0.207 nan 8.150 nan 0.000 0.444 93 K N -0.070 120.289 120.400 -0.067 0.000 2.057 93 K HA 0.054 4.372 4.320 -0.004 0.000 0.206 93 K C 1.656 178.181 176.600 -0.125 0.000 1.050 93 K CA 1.271 57.524 56.287 -0.057 0.000 0.935 93 K CB -0.451 32.038 32.500 -0.019 0.000 0.715 93 K HN 0.560 nan 8.250 nan 0.000 0.439 94 I N 0.199 120.627 120.570 -0.237 0.000 2.179 94 I HA -0.289 3.878 4.170 -0.004 0.000 0.242 94 I C 2.027 177.973 176.117 -0.285 0.000 1.088 94 I CA 1.172 62.185 61.300 -0.477 0.000 1.357 94 I CB -0.228 37.412 38.000 -0.599 0.000 1.051 94 I HN 0.116 nan 8.210 nan 0.000 0.409 95 I N 0.254 120.719 120.570 -0.176 0.000 2.127 95 I HA -0.310 3.858 4.170 -0.004 0.000 0.241 95 I C 2.666 178.746 176.117 -0.061 0.000 1.075 95 I CA 1.374 62.613 61.300 -0.101 0.000 1.334 95 I CB -0.519 37.431 38.000 -0.084 0.000 1.040 95 I HN 0.279 nan 8.210 nan 0.000 0.405 96 E N 0.813 120.980 120.200 -0.055 0.000 2.048 96 E HA -0.276 4.071 4.350 -0.004 0.000 0.202 96 E C 2.346 178.946 176.600 0.001 0.000 1.021 96 E CA 2.305 58.692 56.400 -0.022 0.000 0.825 96 E CB -0.310 29.380 29.700 -0.017 0.000 0.756 96 E HN 0.557 nan 8.360 nan 0.000 0.454 97 S N 0.308 116.014 115.700 0.008 0.000 2.387 97 S HA -0.097 4.370 4.470 -0.004 0.000 0.226 97 S C 2.179 176.839 174.600 0.099 0.000 1.026 97 S CA 1.509 59.747 58.200 0.065 0.000 0.972 97 S CB -0.260 63.011 63.200 0.119 0.000 0.814 97 S HN 0.231 nan 8.310 nan 0.000 0.477 98 S N 0.969 116.726 115.700 0.095 0.000 2.423 98 S HA 0.264 4.731 4.470 -0.004 0.000 0.231 98 S C 1.818 176.465 174.600 0.078 0.000 1.014 98 S CA 0.866 59.145 58.200 0.132 0.000 0.965 98 S CB -1.259 62.016 63.200 0.124 0.000 0.785 98 S HN 1.687 nan 8.310 nan 0.000 0.495 99 G N 1.110 109.937 108.800 0.045 0.000 2.143 99 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.248 99 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.248 99 G C 0.212 175.134 174.900 0.036 0.000 0.991 99 G CA 0.085 45.207 45.100 0.036 0.000 0.689 99 G HN 1.346 nan 8.290 nan 0.000 0.522 100 A N -0.308 122.530 122.820 0.031 0.000 2.511 100 A HA 0.577 4.894 4.320 -0.004 0.000 0.242 100 A C 0.942 178.533 177.584 0.011 0.000 1.069 100 A CA 0.974 53.028 52.037 0.028 0.000 0.763 100 A CB 0.220 19.232 19.000 0.019 0.000 1.001 100 A HN 0.553 nan 8.150 nan 0.000 0.498 101 E N 0.373 120.578 120.200 0.008 0.000 2.583 101 E HA 0.287 4.635 4.350 -0.004 0.000 0.213 101 E C -1.134 175.450 176.600 -0.025 0.000 0.989 101 E CA -0.037 56.358 56.400 -0.008 0.000 0.991 101 E CB 0.639 30.338 29.700 -0.002 0.000 1.040 101 E HN 0.443 nan 8.360 nan 0.000 0.481 102 L N 1.186 122.393 121.223 -0.026 0.000 2.565 102 L HA 0.432 4.770 4.340 -0.004 0.000 0.261 102 L C -2.097 174.770 176.870 -0.005 0.000 0.932 102 L CA -0.652 54.169 54.840 -0.031 0.000 0.878 102 L CB 2.045 44.062 42.059 -0.070 0.000 1.333 102 L HN 0.004 nan 8.230 nan 0.000 0.409 103 L N 5.765 126.995 121.223 0.011 0.000 2.349 103 L HA 0.693 5.030 4.340 -0.004 0.000 0.278 103 L C -1.323 175.593 176.870 0.078 0.000 0.996 103 L CA -0.365 54.502 54.840 0.046 0.000 0.825 103 L CB 1.392 43.464 42.059 0.022 0.000 1.243 103 L HN 0.636 nan 8.230 nan 0.000 0.412 104 I N 4.084 124.703 120.570 0.082 0.000 2.339 104 I HA 0.261 4.429 4.170 -0.004 0.000 0.290 104 I C -0.734 175.454 176.117 0.118 0.000 0.994 104 I CA -0.627 60.684 61.300 0.018 0.000 1.191 104 I CB 1.214 39.190 38.000 -0.041 0.000 1.343 104 I HN 0.650 nan 8.210 nan 0.000 0.458 105 H N 4.435 123.550 119.070 0.074 0.000 2.623 105 H HA 0.555 5.108 4.556 -0.004 0.000 0.299 105 H C 0.848 176.190 175.328 0.023 0.000 1.052 105 H CA -0.854 55.271 56.048 0.128 0.000 1.231 105 H CB 1.106 30.999 29.762 0.219 0.000 1.389 105 H HN 0.713 nan 8.280 nan 0.000 0.469 106 A N 3.090 125.934 122.820 0.040 0.000 2.287 106 A HA -0.004 4.313 4.320 -0.004 0.000 0.221 106 A C 1.143 178.759 177.584 0.053 0.000 1.184 106 A CA 1.594 53.638 52.037 0.012 0.000 0.679 106 A CB -0.788 18.232 19.000 0.034 0.000 0.802 106 A HN 1.108 nan 8.150 nan 0.000 0.493 107 A N -3.209 119.649 122.820 0.064 0.000 2.601 107 A HA 0.593 4.910 4.320 -0.004 0.000 0.291 107 A C 0.223 177.931 177.584 0.207 0.000 1.075 107 A CA -0.093 51.998 52.037 0.091 0.000 0.671 107 A CB -0.257 18.809 19.000 0.109 0.000 1.277 107 A HN 1.358 nan 8.150 nan 0.000 0.417 108 G N 0.489 109.372 108.800 0.139 0.000 2.340 108 G HA2 0.524 4.482 3.960 -0.004 0.000 0.245 108 G HA3 0.524 4.482 3.960 -0.004 0.000 0.245 108 G C 0.598 175.599 174.900 0.168 0.000 1.294 108 G CA 0.324 45.539 45.100 0.191 0.000 0.896 108 G HN 1.531 nan 8.290 nan 0.000 0.522 109 L N 1.826 123.125 121.223 0.127 0.000 2.264 109 L HA 0.588 4.925 4.340 -0.004 0.000 0.187 109 L C 0.942 177.824 176.870 0.021 0.000 1.080 109 L CA -0.094 54.751 54.840 0.008 0.000 0.886 109 L CB -0.441 41.541 42.059 -0.128 0.000 1.271 109 L HN 0.613 nan 8.230 nan 0.000 0.552 110 S N -1.807 113.895 115.700 0.004 0.000 3.132 110 S HA 0.535 5.003 4.470 -0.004 0.000 0.322 110 S C -0.160 174.441 174.600 0.001 0.000 1.124 110 S CA -0.875 57.330 58.200 0.008 0.000 0.906 110 S CB 0.610 63.816 63.200 0.011 0.000 1.349 110 S HN 0.466 nan 8.310 nan 0.000 0.686 111 I N 2.607 123.179 120.570 0.003 0.000 2.574 111 I HA 0.177 4.344 4.170 -0.004 0.000 0.291 111 I C -0.524 175.592 176.117 -0.002 0.000 1.131 111 I CA 1.049 62.349 61.300 0.000 0.000 1.352 111 I CB -1.795 36.206 38.000 0.002 0.000 1.431 111 I HN 0.744 nan 8.210 nan 0.000 0.543 112 D N 4.003 124.399 120.400 -0.007 0.000 2.872 112 D HA -0.133 4.504 4.640 -0.004 0.000 0.248 112 D C 0.595 176.890 176.300 -0.008 0.000 1.104 112 D CA 0.986 54.980 54.000 -0.010 0.000 0.784 112 D CB -0.516 40.281 40.800 -0.006 0.000 1.036 112 D HN 0.674 nan 8.370 nan 0.000 0.426 113 A N -0.361 122.450 122.820 -0.016 0.000 2.930 113 A HA 0.571 4.889 4.320 -0.004 0.000 0.213 113 A C 0.773 178.337 177.584 -0.034 0.000 2.276 113 A CA 0.236 52.270 52.037 -0.005 0.000 1.182 113 A CB -0.181 18.816 19.000 -0.005 0.000 1.301 113 A HN 0.782 nan 8.150 nan 0.000 0.481 114 V N -0.927 118.933 119.914 -0.091 0.000 2.485 114 V HA 0.589 4.706 4.120 -0.004 0.000 0.287 114 V C 0.273 176.302 176.094 -0.109 0.000 1.022 114 V CA 0.406 62.618 62.300 -0.147 0.000 1.067 114 V CB 0.251 31.921 31.823 -0.255 0.000 0.967 114 V HN 1.074 nan 8.190 nan 0.000 0.479 115 G N 4.944 113.683 108.800 -0.103 0.000 4.566 115 G HA2 0.472 4.429 3.960 -0.004 0.000 0.276 115 G HA3 0.472 4.429 3.960 -0.004 0.000 0.276 115 G C -0.337 174.517 174.900 -0.077 0.000 1.248 115 G CA -0.484 44.572 45.100 -0.073 0.000 0.858 115 G HN 0.650 nan 8.290 nan 0.000 0.549 116 Q N -0.175 119.573 119.800 -0.087 0.000 2.297 116 Q HA 0.483 4.820 4.340 -0.004 0.000 0.269 116 Q C -0.881 175.085 176.000 -0.057 0.000 1.051 116 Q CA -1.105 54.648 55.803 -0.083 0.000 0.869 116 Q CB 1.956 30.625 28.738 -0.115 0.000 1.346 116 Q HN 0.189 nan 8.270 nan 0.000 0.457 117 Q N 1.402 121.173 119.800 -0.049 0.000 2.771 117 Q HA 0.587 4.925 4.340 -0.004 0.000 0.239 117 Q C -1.177 174.804 176.000 -0.032 0.000 1.231 117 Q CA -0.055 55.727 55.803 -0.034 0.000 1.056 117 Q CB -0.240 28.482 28.738 -0.027 0.000 1.284 117 Q HN 0.628 nan 8.270 nan 0.000 0.558 118 I N -0.780 119.771 120.570 -0.031 0.000 2.842 118 I HA 0.214 4.382 4.170 -0.004 0.000 0.296 118 I C -1.285 174.822 176.117 -0.018 0.000 1.538 118 I CA -0.750 60.535 61.300 -0.025 0.000 0.994 118 I CB 1.728 39.708 38.000 -0.033 0.000 1.372 118 I HN 0.248 nan 8.210 nan 0.000 0.478 119 Q N 3.447 123.239 119.800 -0.014 0.000 2.263 119 Q HA 0.166 4.504 4.340 -0.004 0.000 0.289 119 Q C -1.186 174.817 176.000 0.005 0.000 1.061 119 Q CA 0.659 56.456 55.803 -0.009 0.000 0.927 119 Q CB 0.622 29.349 28.738 -0.018 0.000 1.154 119 Q HN 0.621 nan 8.270 nan 0.000 0.378 120 T N 3.664 118.233 114.554 0.025 0.000 2.807 120 T HA 0.587 4.935 4.350 -0.004 0.000 0.279 120 T C -1.206 173.538 174.700 0.075 0.000 0.993 120 T CA -0.569 61.580 62.100 0.081 0.000 0.970 120 T CB 1.241 70.171 68.868 0.103 0.000 0.950 120 T HN 0.437 nan 8.240 nan 0.000 0.441 121 V N 2.215 122.149 119.914 0.034 0.000 2.808 121 V HA 0.606 4.724 4.120 -0.004 0.000 0.308 121 V C 0.162 175.992 176.094 -0.440 0.000 1.099 121 V CA -1.281 60.949 62.300 -0.117 0.000 0.920 121 V CB 1.914 33.667 31.823 -0.118 0.000 1.014 121 V HN 0.983 nan 8.190 nan 0.000 0.425 122 S N 2.912 118.272 115.700 -0.566 0.000 2.617 122 S HA 0.615 5.082 4.470 -0.004 0.000 0.269 122 S C 1.309 175.632 174.600 -0.462 0.000 1.292 122 S CA 0.178 57.899 58.200 -0.799 0.000 1.010 122 S CB 1.727 64.667 63.200 -0.433 0.000 0.944 122 S HN 1.499 nan 8.310 nan 0.000 0.536 123 A N 1.098 123.639 122.820 -0.465 0.000 1.930 123 A HA -0.046 4.271 4.320 -0.004 0.000 0.217 123 A C 2.111 179.376 177.584 -0.531 0.000 1.175 123 A CA 1.581 53.314 52.037 -0.507 0.000 0.627 123 A CB -1.094 17.488 19.000 -0.696 0.000 0.815 123 A HN 1.004 nan 8.150 nan 0.000 0.443 124 E N -0.128 119.780 120.200 -0.488 0.000 2.051 124 E HA -0.222 4.126 4.350 -0.004 0.000 0.192 124 E C 1.923 178.401 176.600 -0.204 0.000 0.991 124 E CA 1.439 57.653 56.400 -0.309 0.000 0.799 124 E CB -0.114 29.477 29.700 -0.181 0.000 0.748 124 E HN 0.747 nan 8.360 nan 0.000 0.449 125 E N 0.377 120.463 120.200 -0.190 0.000 2.058 125 E HA -0.219 4.128 4.350 -0.004 0.000 0.194 125 E C 2.251 178.770 176.600 -0.135 0.000 0.997 125 E CA 1.118 57.436 56.400 -0.136 0.000 0.801 125 E CB -0.095 29.529 29.700 -0.127 0.000 0.746 125 E HN 0.299 nan 8.360 nan 0.000 0.450 126 L N 0.556 121.677 121.223 -0.170 0.000 1.994 126 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 126 L C 2.308 179.097 176.870 -0.135 0.000 1.071 126 L CA 0.930 55.681 54.840 -0.148 0.000 0.745 126 L CB -0.314 41.643 42.059 -0.171 0.000 0.892 126 L HN 0.204 nan 8.230 nan 0.000 0.431 127 L N 0.324 121.451 121.223 -0.160 0.000 2.651 127 L HA -0.180 4.158 4.340 -0.004 0.000 0.236 127 L C 1.770 178.587 176.870 -0.087 0.000 1.173 127 L CA 0.641 55.406 54.840 -0.124 0.000 0.843 127 L CB -0.563 41.420 42.059 -0.127 0.000 0.964 127 L HN 0.456 nan 8.230 nan 0.000 0.454 128 E N -0.916 119.234 120.200 -0.084 0.000 2.394 128 E HA 0.027 4.374 4.350 -0.004 0.000 0.191 128 E C 0.605 177.174 176.600 -0.052 0.000 1.044 128 E CA -0.313 56.051 56.400 -0.060 0.000 0.939 128 E CB 0.010 29.677 29.700 -0.055 0.000 1.089 128 E HN 0.407 nan 8.360 nan 0.000 0.456 129 N N 1.436 120.101 118.700 -0.059 0.000 2.317 129 N HA -0.049 4.688 4.740 -0.004 0.000 0.245 129 N C 0.552 176.038 175.510 -0.040 0.000 1.294 129 N CA 0.027 53.047 53.050 -0.050 0.000 0.924 129 N CB 0.797 39.249 38.487 -0.059 0.000 1.186 129 N HN 0.276 nan 8.380 nan 0.000 0.495 130 E N 0.681 120.862 120.200 -0.031 0.000 3.388 130 E HA 0.090 4.437 4.350 -0.004 0.000 0.402 130 E C 1.696 178.284 176.600 -0.020 0.000 0.387 130 E CA 0.044 56.430 56.400 -0.023 0.000 2.276 130 E CB -1.203 28.487 29.700 -0.017 0.000 2.207 130 E HN 0.699 nan 8.360 nan 0.000 0.469 131 G N 0.940 109.732 108.800 -0.013 0.000 2.547 131 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.221 131 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.221 131 G C 1.075 175.967 174.900 -0.014 0.000 1.140 131 G CA 1.449 46.545 45.100 -0.007 0.000 0.760 131 G HN 0.769 nan 8.290 nan 0.000 0.583 132 G N -0.837 107.950 108.800 -0.022 0.000 2.381 132 G HA2 0.070 4.028 3.960 -0.004 0.000 0.206 132 G HA3 0.070 4.028 3.960 -0.004 0.000 0.206 132 G C -0.063 174.817 174.900 -0.032 0.000 0.274 132 G CA 0.671 45.750 45.100 -0.035 0.000 1.035 132 G HN 1.068 nan 8.290 nan 0.000 0.449 133 S N 0.590 116.280 115.700 -0.017 0.000 2.599 133 S HA 0.492 4.959 4.470 -0.004 0.000 0.269 133 S C 0.178 174.792 174.600 0.023 0.000 1.135 133 S CA -0.163 58.037 58.200 0.001 0.000 1.027 133 S CB 1.583 64.796 63.200 0.021 0.000 1.129 133 S HN 1.700 nan 8.310 nan 0.000 0.458 134 V N 1.578 121.519 119.914 0.046 0.000 3.234 134 V HA 0.983 5.100 4.120 -0.004 0.000 0.317 134 V C 0.208 176.361 176.094 0.098 0.000 1.081 134 V CA -0.728 61.617 62.300 0.076 0.000 1.037 134 V CB 1.599 33.495 31.823 0.122 0.000 1.148 134 V HN 0.867 nan 8.190 nan 0.000 0.453 135 S N -0.157 115.559 115.700 0.027 0.000 2.532 135 S HA 0.336 4.803 4.470 -0.004 0.000 0.301 135 S C 0.737 175.109 174.600 -0.379 0.000 1.083 135 S CA -0.127 58.020 58.200 -0.089 0.000 1.025 135 S CB 1.632 64.783 63.200 -0.083 0.000 1.056 135 S HN 0.983 nan 8.310 nan 0.000 0.494 136 Q N 1.317 120.651 119.800 -0.777 0.000 2.250 136 Q HA -0.300 4.037 4.340 -0.004 0.000 0.215 136 Q C 1.132 176.641 176.000 -0.819 0.000 1.002 136 Q CA 2.590 57.446 55.803 -1.578 0.000 0.910 136 Q CB -0.594 27.507 28.738 -1.062 0.000 0.939 136 Q HN 0.939 nan 8.270 nan 0.000 0.416 137 D N -0.798 119.369 120.400 -0.388 0.000 2.351 137 D HA -0.194 4.444 4.640 -0.004 0.000 0.216 137 D C 1.476 177.720 176.300 -0.092 0.000 0.968 137 D CA 0.690 54.581 54.000 -0.181 0.000 0.899 137 D CB -0.111 40.621 40.800 -0.113 0.000 0.907 137 D HN 0.351 nan 8.370 nan 0.000 0.514 138 Q N -0.095 119.658 119.800 -0.079 0.000 2.089 138 Q HA -0.024 4.313 4.340 -0.004 0.000 0.195 138 Q C 0.596 176.722 176.000 0.210 0.000 0.963 138 Q CA 0.163 56.011 55.803 0.074 0.000 0.834 138 Q CB -0.472 28.343 28.738 0.128 0.000 0.906 138 Q HN 0.375 nan 8.270 nan 0.000 0.452 139 W N 2.717 124.023 121.300 0.011 0.000 2.571 139 W HA -0.011 4.648 4.660 -0.001 0.000 0.334 139 W C 0.878 177.408 176.519 0.018 0.000 1.141 139 W CA -0.894 56.461 57.345 0.017 0.000 1.299 139 W CB -0.730 28.752 29.460 0.036 0.000 1.154 139 W HN -0.146 nan 8.180 nan 0.000 0.563 140 V N 1.974 122.023 119.914 0.226 0.000 2.843 140 V HA 0.449 4.567 4.120 -0.004 0.000 0.305 140 V C 0.157 176.361 176.094 0.184 0.000 1.065 140 V CA -0.703 61.679 62.300 0.137 0.000 1.116 140 V CB 0.558 32.424 31.823 0.073 0.000 0.968 140 V HN 0.640 nan 8.190 nan 0.000 0.487 141 K N 0.975 121.441 120.400 0.110 0.000 2.548 141 K HA 0.615 4.932 4.320 -0.004 0.000 0.282 141 K C -0.050 176.546 176.600 -0.006 0.000 1.006 141 K CA -0.537 55.800 56.287 0.083 0.000 0.892 141 K CB 1.785 34.340 32.500 0.091 0.000 1.499 141 K HN 0.731 nan 8.250 nan 0.000 0.433 142 E N 0.051 120.207 120.200 -0.073 0.000 3.360 142 E HA -0.302 4.045 4.350 -0.004 0.000 0.397 142 E C 0.525 176.917 176.600 -0.346 0.000 1.549 142 E CA 1.923 58.172 56.400 -0.252 0.000 1.539 142 E CB -1.147 28.437 29.700 -0.192 0.000 1.621 142 E HN 0.770 nan 8.360 nan 0.000 0.465 143 H N 1.980 121.030 119.070 -0.033 0.000 2.536 143 H HA 0.185 4.738 4.556 -0.005 0.000 0.276 143 H C 0.065 175.353 175.328 -0.068 0.000 1.019 143 H CA 0.419 56.429 56.048 -0.064 0.000 1.159 143 H CB -0.163 29.547 29.762 -0.088 0.000 1.373 143 H HN 0.236 nan 8.280 nan 0.000 0.584 144 E N 1.349 121.556 120.200 0.012 0.000 2.354 144 E HA 0.079 4.427 4.350 -0.004 0.000 0.269 144 E C 0.070 176.661 176.600 -0.014 0.000 1.036 144 E CA -0.146 56.252 56.400 -0.004 0.000 0.876 144 E CB 0.840 30.538 29.700 -0.002 0.000 1.009 144 E HN 0.049 nan 8.360 nan 0.000 0.416 145 T N 2.980 117.507 114.554 -0.045 0.000 2.867 145 T HA -0.034 4.313 4.350 -0.004 0.000 0.297 145 T C 0.327 175.000 174.700 -0.045 0.000 0.989 145 T CA 0.113 62.169 62.100 -0.073 0.000 1.159 145 T CB 0.179 68.989 68.868 -0.096 0.000 0.928 145 T HN 0.384 nan 8.240 nan 0.000 0.538 146 F N 2.877 122.683 119.950 -0.240 0.000 2.243 146 F HA 0.230 4.754 4.527 -0.005 0.000 0.287 146 F C 0.309 175.942 175.800 -0.278 0.000 1.067 146 F CA 0.468 58.346 58.000 -0.203 0.000 1.304 146 F CB 0.391 39.244 39.000 -0.245 0.000 1.087 146 F HN 0.716 nan 8.300 nan 0.000 0.513 147 Y N -0.817 119.345 120.300 -0.231 0.000 2.571 147 Y HA 0.642 5.190 4.550 -0.004 0.000 0.341 147 Y C -1.662 174.039 175.900 -0.330 0.000 1.076 147 Y CA -2.801 54.917 58.100 -0.638 0.000 1.029 147 Y CB 0.390 38.184 38.460 -1.110 0.000 1.308 147 Y HN -0.093 nan 8.280 nan 0.000 0.461 148 I N 4.231 124.798 120.570 -0.005 0.000 2.411 148 I HA 0.414 4.582 4.170 -0.004 0.000 0.284 148 I C -0.792 175.402 176.117 0.129 0.000 1.012 148 I CA -0.423 60.897 61.300 0.034 0.000 1.119 148 I CB 1.438 39.453 38.000 0.025 0.000 1.261 148 I HN 0.569 nan 8.210 nan 0.000 0.448 149 I N 6.124 126.783 120.570 0.148 0.000 2.336 149 I HA 0.293 4.460 4.170 -0.004 0.000 0.292 149 I C -0.724 175.420 176.117 0.045 0.000 0.991 149 I CA -0.669 60.708 61.300 0.128 0.000 1.227 149 I CB 1.084 39.159 38.000 0.125 0.000 1.366 149 I HN 0.394 nan 8.210 nan 0.000 0.466 150 Y N 4.318 124.653 120.300 0.058 0.000 2.299 150 Y HA 0.357 4.904 4.550 -0.005 0.000 0.326 150 Y C 0.692 176.639 175.900 0.077 0.000 1.164 150 Y CA 0.179 58.317 58.100 0.064 0.000 1.234 150 Y CB 1.651 40.137 38.460 0.042 0.000 1.219 150 Y HN 0.423 nan 8.280 nan 0.000 0.497 151 T N 1.082 115.743 114.554 0.179 0.000 2.865 151 T HA 0.317 4.665 4.350 -0.004 0.000 0.294 151 T C -0.676 174.125 174.700 0.169 0.000 1.119 151 T CA -0.768 61.446 62.100 0.190 0.000 1.007 151 T CB 1.191 70.164 68.868 0.176 0.000 1.225 151 T HN 0.583 nan 8.240 nan 0.000 0.515 152 S N 0.645 116.460 115.700 0.192 0.000 2.593 152 S HA 0.398 4.865 4.470 -0.004 0.000 0.300 152 S C 0.425 175.080 174.600 0.092 0.000 1.267 152 S CA 0.245 58.542 58.200 0.163 0.000 1.065 152 S CB -0.544 62.775 63.200 0.198 0.000 0.807 152 S HN 0.942 nan 8.310 nan 0.000 0.499 153 G N 2.754 111.591 108.800 0.062 0.000 2.502 153 G HA2 0.412 4.370 3.960 -0.004 0.000 0.311 153 G HA3 0.412 4.370 3.960 -0.004 0.000 0.311 153 G C 0.895 175.790 174.900 -0.009 0.000 1.270 153 G CA -0.105 44.987 45.100 -0.014 0.000 0.948 153 G HN 0.938 nan 8.290 nan 0.000 0.487 154 S N 1.253 116.956 115.700 0.005 0.000 2.420 154 S HA -0.220 4.247 4.470 -0.004 0.000 0.237 154 S C 2.128 176.706 174.600 -0.037 0.000 1.023 154 S CA 2.006 60.222 58.200 0.027 0.000 0.991 154 S CB -0.488 62.748 63.200 0.061 0.000 0.792 154 S HN 0.882 nan 8.310 nan 0.000 0.488 155 T N -2.997 111.487 114.554 -0.116 0.000 3.148 155 T HA 0.501 4.848 4.350 -0.004 0.000 0.253 155 T C 1.495 175.846 174.700 -0.582 0.000 1.134 155 T CA 0.757 62.718 62.100 -0.231 0.000 1.051 155 T CB -0.171 68.584 68.868 -0.189 0.000 0.959 155 T HN 1.178 nan 8.240 nan 0.000 0.525 156 G N 0.735 109.224 108.800 -0.517 0.000 2.255 156 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.196 156 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.196 156 G C -0.216 174.445 174.900 -0.397 0.000 0.998 156 G CA -0.352 44.213 45.100 -0.892 0.000 0.656 156 G HN 0.592 nan 8.290 nan 0.000 0.490 157 N N 1.330 119.900 118.700 -0.217 0.000 2.265 157 N HA 0.553 5.290 4.740 -0.004 0.000 0.300 157 N C -3.022 172.508 175.510 0.034 0.000 1.148 157 N CA -1.135 51.896 53.050 -0.031 0.000 0.772 157 N CB 2.965 41.421 38.487 -0.052 0.000 1.434 157 N HN 0.105 nan 8.380 nan 0.000 0.481 158 P HA 0.132 nan 4.420 nan 0.000 0.271 158 P C -0.907 176.532 177.300 0.230 0.000 1.218 158 P CA -0.070 63.141 63.100 0.184 0.000 0.780 158 P CB 0.929 32.774 31.700 0.241 0.000 0.901 159 K N 0.736 121.192 120.400 0.093 0.000 2.270 159 K HA 0.694 5.011 4.320 -0.004 0.000 0.255 159 K C -0.011 176.339 176.600 -0.418 0.000 0.936 159 K CA -1.007 55.206 56.287 -0.123 0.000 0.809 159 K CB 1.577 33.811 32.500 -0.444 0.000 1.131 159 K HN 0.410 nan 8.250 nan 0.000 0.427 160 G N 1.985 110.272 108.800 -0.854 0.000 2.329 160 G HA2 0.365 4.323 3.960 -0.004 0.000 0.309 160 G HA3 0.365 4.323 3.960 -0.004 0.000 0.309 160 G C -0.557 174.138 174.900 -0.342 0.000 1.110 160 G CA -0.715 43.614 45.100 -1.285 0.000 0.923 160 G HN 0.392 nan 8.290 nan 0.000 0.430 161 V N 3.595 123.413 119.914 -0.161 0.000 2.455 161 V HA 0.120 4.238 4.120 -0.004 0.000 0.273 161 V C 0.359 176.378 176.094 -0.125 0.000 1.045 161 V CA -0.248 62.029 62.300 -0.040 0.000 0.976 161 V CB 0.829 32.668 31.823 0.028 0.000 0.993 161 V HN 0.751 nan 8.190 nan 0.000 0.475 162 Q N 5.178 124.877 119.800 -0.170 0.000 2.294 162 Q HA 0.476 4.813 4.340 -0.004 0.000 0.257 162 Q C -0.914 174.936 176.000 -0.250 0.000 0.955 162 Q CA -0.386 55.302 55.803 -0.192 0.000 0.936 162 Q CB 1.523 30.159 28.738 -0.170 0.000 1.188 162 Q HN 0.485 nan 8.270 nan 0.000 0.420 163 I N 2.672 123.009 120.570 -0.389 0.000 2.382 163 I HA 0.158 4.325 4.170 -0.004 0.000 0.286 163 I C 0.550 176.423 176.117 -0.406 0.000 1.002 163 I CA -0.353 60.644 61.300 -0.504 0.000 1.135 163 I CB 1.147 38.546 38.000 -1.001 0.000 1.288 163 I HN 0.635 nan 8.210 nan 0.000 0.448 164 S N 4.726 120.287 115.700 -0.232 0.000 2.624 164 S HA 0.504 4.971 4.470 -0.004 0.000 0.263 164 S C 1.353 175.866 174.600 -0.144 0.000 1.287 164 S CA 0.027 58.150 58.200 -0.129 0.000 0.990 164 S CB 1.534 64.704 63.200 -0.051 0.000 0.950 164 S HN 0.676 nan 8.310 nan 0.000 0.561 165 A N 1.349 124.130 122.820 -0.066 0.000 1.940 165 A HA 0.123 4.441 4.320 -0.004 0.000 0.219 165 A C 2.373 179.863 177.584 -0.156 0.000 1.176 165 A CA 1.853 53.826 52.037 -0.107 0.000 0.631 165 A CB -1.684 17.332 19.000 0.027 0.000 0.814 165 A HN 1.339 nan 8.150 nan 0.000 0.446 166 A N 0.001 122.735 122.820 -0.143 0.000 1.930 166 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 166 A C 1.900 179.443 177.584 -0.068 0.000 1.175 166 A CA 1.572 53.532 52.037 -0.129 0.000 0.627 166 A CB -0.798 18.066 19.000 -0.227 0.000 0.815 166 A HN 0.722 nan 8.150 nan 0.000 0.443 167 N N -0.471 118.184 118.700 -0.074 0.000 2.013 167 N HA -0.189 4.548 4.740 -0.004 0.000 0.195 167 N C 1.725 177.208 175.510 -0.046 0.000 1.051 167 N CA 1.468 54.482 53.050 -0.059 0.000 0.851 167 N CB -0.273 38.138 38.487 -0.126 0.000 1.044 167 N HN 0.369 nan 8.380 nan 0.000 0.422 168 L N 1.742 122.875 121.223 -0.150 0.000 2.013 168 L HA -0.228 4.109 4.340 -0.004 0.000 0.212 168 L C 2.370 179.231 176.870 -0.016 0.000 1.073 168 L CA 1.776 56.536 54.840 -0.133 0.000 0.753 168 L CB -0.898 40.886 42.059 -0.457 0.000 0.890 168 L HN 0.162 nan 8.230 nan 0.000 0.432 169 Q N -0.799 118.948 119.800 -0.089 0.000 2.096 169 Q HA -0.211 4.126 4.340 -0.004 0.000 0.204 169 Q C 2.539 178.570 176.000 0.052 0.000 0.982 169 Q CA 2.142 57.929 55.803 -0.027 0.000 0.850 169 Q CB -0.586 28.125 28.738 -0.045 0.000 0.901 169 Q HN 0.638 nan 8.270 nan 0.000 0.422 170 S N -1.099 114.637 115.700 0.059 0.000 2.370 170 S HA -0.173 4.294 4.470 -0.004 0.000 0.226 170 S C 1.699 176.402 174.600 0.172 0.000 1.033 170 S CA 1.348 59.600 58.200 0.087 0.000 1.011 170 S CB -0.544 62.691 63.200 0.059 0.000 0.852 170 S HN 0.570 nan 8.310 nan 0.000 0.457 171 F N 1.825 121.828 119.950 0.089 0.000 2.187 171 F HA 0.050 4.574 4.527 -0.005 0.000 0.295 171 F C 2.347 178.295 175.800 0.247 0.000 1.091 171 F CA 1.858 59.990 58.000 0.219 0.000 1.308 171 F CB -0.916 38.184 39.000 0.165 0.000 1.030 171 F HN 0.164 nan 8.300 nan 0.000 0.487 172 T N 0.295 114.938 114.554 0.147 0.000 2.708 172 T HA -0.180 4.167 4.350 -0.004 0.000 0.266 172 T C 1.442 176.127 174.700 -0.024 0.000 1.037 172 T CA 1.674 63.784 62.100 0.017 0.000 1.146 172 T CB -0.430 68.502 68.868 0.107 0.000 0.865 172 T HN 0.262 nan 8.240 nan 0.000 0.435 173 D N -0.048 120.382 120.400 0.049 0.000 2.149 173 D HA -0.097 4.540 4.640 -0.004 0.000 0.198 173 D C 1.631 177.995 176.300 0.107 0.000 0.990 173 D CA 0.735 54.775 54.000 0.067 0.000 0.839 173 D CB -0.334 40.514 40.800 0.081 0.000 0.948 173 D HN 0.461 nan 8.370 nan 0.000 0.460 174 W N 2.016 123.257 121.300 -0.099 0.000 2.333 174 W HA -0.199 4.458 4.660 -0.005 0.000 0.316 174 W C 1.966 178.466 176.519 -0.030 0.000 1.215 174 W CA 1.021 58.326 57.345 -0.066 0.000 1.278 174 W CB -0.563 28.838 29.460 -0.099 0.000 1.154 174 W HN -0.159 nan 8.180 nan 0.000 0.486 175 I N 0.456 120.779 120.570 -0.412 0.000 2.127 175 I HA -0.350 3.817 4.170 -0.004 0.000 0.241 175 I C 2.455 178.438 176.117 -0.225 0.000 1.075 175 I CA 1.830 62.734 61.300 -0.661 0.000 1.334 175 I CB -1.957 35.577 38.000 -0.777 0.000 1.040 175 I HN 0.072 nan 8.210 nan 0.000 0.405 176 C N 0.784 120.011 119.300 -0.123 0.000 2.419 176 C HA -0.047 4.411 4.460 -0.004 0.000 0.281 176 C C 3.019 178.013 174.990 0.007 0.000 1.336 176 C CA 0.877 59.880 59.018 -0.025 0.000 1.770 176 C CB -1.311 26.431 27.740 0.002 0.000 1.929 176 C HN 0.617 nan 8.230 nan 0.000 0.509 177 A N 0.170 123.003 122.820 0.021 0.000 1.924 177 A HA 0.013 4.330 4.320 -0.004 0.000 0.211 177 A C 1.450 179.035 177.584 0.003 0.000 1.198 177 A CA 1.128 53.183 52.037 0.031 0.000 0.657 177 A CB -0.259 18.779 19.000 0.063 0.000 0.852 177 A HN 0.449 nan 8.150 nan 0.000 0.454 178 D N -1.300 119.094 120.400 -0.008 0.000 2.340 178 D HA 0.292 4.929 4.640 -0.004 0.000 0.217 178 D C -0.825 175.169 176.300 -0.510 0.000 1.081 178 D CA 0.346 54.226 54.000 -0.200 0.000 0.842 178 D CB 0.179 40.848 40.800 -0.218 0.000 0.934 178 D HN 0.318 nan 8.370 nan 0.000 0.511 179 F N 0.278 120.013 119.950 -0.358 0.000 2.576 179 F HA 0.327 4.851 4.527 -0.004 0.000 0.313 179 F C -1.915 173.705 175.800 -0.299 0.000 1.078 179 F CA -2.633 55.073 58.000 -0.489 0.000 0.921 179 F CB 1.599 40.162 39.000 -0.727 0.000 1.232 179 F HN -0.328 nan 8.300 nan 0.000 0.459 180 P HA 0.035 nan 4.420 nan 0.000 0.232 180 P C 0.396 177.654 177.300 -0.069 0.000 1.738 180 P CA 0.454 63.539 63.100 -0.025 0.000 0.948 180 P CB -0.149 31.581 31.700 0.049 0.000 1.943 181 V N -2.970 116.908 119.914 -0.059 0.000 3.477 181 V HA 0.218 4.335 4.120 -0.004 0.000 0.297 181 V C 0.747 176.878 176.094 0.062 0.000 1.433 181 V CA -0.006 62.246 62.300 -0.079 0.000 1.052 181 V CB -0.137 31.695 31.823 0.016 0.000 0.895 181 V HN 0.008 nan 8.190 nan 0.000 0.438 182 S N 1.089 116.812 115.700 0.039 0.000 2.624 182 S HA 0.633 5.100 4.470 -0.004 0.000 0.263 182 S C 1.277 175.886 174.600 0.014 0.000 1.287 182 S CA 0.596 58.825 58.200 0.048 0.000 0.990 182 S CB 0.897 64.112 63.200 0.026 0.000 0.950 182 S HN 1.524 nan 8.310 nan 0.000 0.561 183 G N -0.385 108.416 108.800 0.001 0.000 2.184 183 G HA2 0.157 4.114 3.960 -0.004 0.000 0.206 183 G HA3 0.157 4.114 3.960 -0.004 0.000 0.206 183 G C 0.647 175.514 174.900 -0.056 0.000 0.995 183 G CA -0.082 45.000 45.100 -0.030 0.000 0.651 183 G HN 1.914 nan 8.290 nan 0.000 0.511 184 G N -0.119 108.659 108.800 -0.037 0.000 2.368 184 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.290 184 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.290 184 G C 0.140 175.044 174.900 0.007 0.000 1.098 184 G CA 1.083 46.148 45.100 -0.058 0.000 1.073 184 G HN 0.877 nan 8.290 nan 0.000 0.511 185 K N -0.822 119.631 120.400 0.089 0.000 2.209 185 K HA 0.693 5.010 4.320 -0.004 0.000 0.238 185 K C 0.716 177.368 176.600 0.087 0.000 1.028 185 K CA -0.857 55.423 56.287 -0.012 0.000 0.935 185 K CB 1.151 33.515 32.500 -0.227 0.000 1.162 185 K HN 0.233 nan 8.250 nan 0.000 0.485 186 I N 2.329 122.871 120.570 -0.047 0.000 2.312 186 I HA 0.191 4.358 4.170 -0.004 0.000 0.290 186 I C -0.913 175.178 176.117 -0.044 0.000 1.008 186 I CA -0.459 60.856 61.300 0.025 0.000 1.226 186 I CB 0.368 38.330 38.000 -0.064 0.000 1.371 186 I HN 0.240 nan 8.210 nan 0.000 0.468 187 F N 6.526 126.424 119.950 -0.086 0.000 2.415 187 F HA 0.358 4.882 4.527 -0.004 0.000 0.348 187 F C 0.146 175.869 175.800 -0.129 0.000 1.119 187 F CA -0.800 57.135 58.000 -0.110 0.000 1.069 187 F CB 1.281 40.224 39.000 -0.095 0.000 1.124 187 F HN 0.265 nan 8.300 nan 0.000 0.472 188 L N 3.519 124.719 121.223 -0.039 0.000 2.436 188 L HA 0.408 4.746 4.340 -0.004 0.000 0.265 188 L C -0.608 176.150 176.870 -0.187 0.000 1.168 188 L CA 0.004 54.748 54.840 -0.159 0.000 0.815 188 L CB 0.763 42.592 42.059 -0.382 0.000 1.109 188 L HN 0.690 nan 8.230 nan 0.000 0.462 189 N N 1.990 120.545 118.700 -0.242 0.000 2.519 189 N HA 0.254 4.991 4.740 -0.004 0.000 0.286 189 N C -0.321 174.955 175.510 -0.390 0.000 1.079 189 N CA -0.359 52.527 53.050 -0.274 0.000 0.878 189 N CB 1.060 39.427 38.487 -0.200 0.000 1.375 189 N HN 0.732 nan 8.380 nan 0.000 0.514 190 Q N 2.777 122.294 119.800 -0.472 0.000 2.391 190 Q HA 0.369 4.706 4.340 -0.004 0.000 0.243 190 Q C -0.425 175.280 176.000 -0.492 0.000 0.874 190 Q CA 0.116 55.566 55.803 -0.589 0.000 0.950 190 Q CB 0.520 28.662 28.738 -0.994 0.000 1.103 190 Q HN 0.625 nan 8.270 nan 0.000 0.544 191 A N 3.206 125.786 122.820 -0.401 0.000 2.409 191 A HA 0.484 4.801 4.320 -0.004 0.000 0.262 191 A C -2.357 175.061 177.584 -0.278 0.000 1.113 191 A CA -1.070 50.803 52.037 -0.273 0.000 0.790 191 A CB 0.021 18.917 19.000 -0.173 0.000 1.046 191 A HN 0.113 nan 8.150 nan 0.000 0.496 192 P HA 0.074 nan 4.420 nan 0.000 0.269 192 P C 0.204 177.447 177.300 -0.095 0.000 1.209 192 P CA 0.113 63.161 63.100 -0.087 0.000 0.776 192 P CB 0.173 32.072 31.700 0.331 0.000 0.876 193 F N 0.227 120.245 119.950 0.112 0.000 2.494 193 F HA -0.147 4.377 4.527 -0.004 0.000 0.298 193 F C 2.028 177.863 175.800 0.058 0.000 1.106 193 F CA 1.069 59.151 58.000 0.137 0.000 1.452 193 F CB -0.559 38.622 39.000 0.303 0.000 1.085 193 F HN 0.273 nan 8.300 nan 0.000 0.569 194 S N -0.977 114.767 115.700 0.075 0.000 2.593 194 S HA 0.102 4.570 4.470 -0.004 0.000 0.217 194 S C 0.031 174.420 174.600 -0.352 0.000 0.966 194 S CA -0.220 57.898 58.200 -0.136 0.000 0.914 194 S CB -0.836 62.235 63.200 -0.215 0.000 0.776 194 S HN 0.137 nan 8.310 nan 0.000 0.523 195 F N 2.585 122.593 119.950 0.096 0.000 2.493 195 F HA 0.343 4.867 4.527 -0.004 0.000 0.329 195 F C 0.929 176.739 175.800 0.017 0.000 1.126 195 F CA -1.358 56.679 58.000 0.061 0.000 0.937 195 F CB 1.476 40.493 39.000 0.028 0.000 1.146 195 F HN -0.006 nan 8.300 nan 0.000 0.442 196 D N 2.708 123.204 120.400 0.160 0.000 2.351 196 D HA -0.192 4.445 4.640 -0.004 0.000 0.216 196 D C 1.789 178.122 176.300 0.055 0.000 0.968 196 D CA 0.853 54.889 54.000 0.061 0.000 0.899 196 D CB -0.255 40.579 40.800 0.057 0.000 0.907 196 D HN 0.665 nan 8.370 nan 0.000 0.514 197 L N 0.967 122.241 121.223 0.086 0.000 2.127 197 L HA -0.242 4.096 4.340 -0.004 0.000 0.211 197 L C 2.259 179.158 176.870 0.048 0.000 1.089 197 L CA 1.781 56.651 54.840 0.050 0.000 0.757 197 L CB -0.463 41.606 42.059 0.017 0.000 0.899 197 L HN 0.157 nan 8.230 nan 0.000 0.434 198 S N -1.349 114.387 115.700 0.060 0.000 2.400 198 S HA -0.186 4.281 4.470 -0.004 0.000 0.232 198 S C 1.806 176.478 174.600 0.120 0.000 1.025 198 S CA 1.375 59.611 58.200 0.060 0.000 0.993 198 S CB -1.099 62.158 63.200 0.094 0.000 0.808 198 S HN 0.314 nan 8.310 nan 0.000 0.478 199 V N 2.183 122.171 119.914 0.124 0.000 2.407 199 V HA -0.186 3.932 4.120 -0.004 0.000 0.248 199 V C 2.569 178.811 176.094 0.246 0.000 1.055 199 V CA 2.139 64.553 62.300 0.190 0.000 1.049 199 V CB -0.877 31.042 31.823 0.161 0.000 0.662 199 V HN 0.596 nan 8.190 nan 0.000 0.455 200 M N 1.382 121.109 119.600 0.212 0.000 2.144 200 M HA -0.268 4.209 4.480 -0.004 0.000 0.260 200 M C 1.724 178.129 176.300 0.176 0.000 1.067 200 M CA 2.766 58.262 55.300 0.327 0.000 1.095 200 M CB -0.257 32.475 32.600 0.219 0.000 1.365 200 M HN 0.707 nan 8.290 nan 0.000 0.406 201 D N -0.983 119.479 120.400 0.103 0.000 2.394 201 D HA -0.076 4.561 4.640 -0.004 0.000 0.226 201 D C 1.738 177.974 176.300 -0.107 0.000 0.990 201 D CA 0.250 54.285 54.000 0.057 0.000 0.902 201 D CB -0.584 40.280 40.800 0.107 0.000 1.038 201 D HN 0.330 nan 8.370 nan 0.000 0.499 202 L N 0.039 121.229 121.223 -0.055 0.000 1.955 202 L HA -0.139 4.199 4.340 -0.004 0.000 0.213 202 L C 1.991 178.659 176.870 -0.336 0.000 1.072 202 L CA 1.862 56.584 54.840 -0.197 0.000 0.755 202 L CB -1.017 40.900 42.059 -0.237 0.000 0.888 202 L HN 0.124 nan 8.230 nan 0.000 0.432 203 Y N -0.732 119.605 120.300 0.062 0.000 2.263 203 Y HA -0.038 4.510 4.550 -0.004 0.000 0.292 203 Y C -0.355 175.521 175.900 -0.039 0.000 1.130 203 Y CA 0.968 59.096 58.100 0.047 0.000 1.179 203 Y CB -1.581 36.943 38.460 0.107 0.000 0.998 203 Y HN 0.305 nan 8.280 nan 0.000 0.532 204 P HA -0.169 nan 4.420 nan 0.000 0.218 204 P C 1.679 178.768 177.300 -0.353 0.000 1.149 204 P CA 1.351 64.387 63.100 -0.107 0.000 0.817 204 P CB -0.055 31.576 31.700 -0.115 0.000 0.785 205 C N -0.934 117.927 119.300 -0.731 0.000 2.453 205 C HA -0.084 4.374 4.460 -0.004 0.000 0.277 205 C C 2.499 177.290 174.990 -0.331 0.000 1.262 205 C CA 0.713 59.071 59.018 -1.099 0.000 1.718 205 C CB -1.756 25.264 27.740 -1.201 0.000 2.031 205 C HN 0.066 nan 8.230 nan 0.000 0.480 206 L N 0.464 121.623 121.223 -0.107 0.000 2.046 206 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 206 L C 2.890 179.915 176.870 0.258 0.000 1.077 206 L CA 2.052 57.002 54.840 0.183 0.000 0.747 206 L CB -0.909 41.266 42.059 0.192 0.000 0.896 206 L HN 0.514 nan 8.230 nan 0.000 0.432 207 Q N -0.062 119.842 119.800 0.174 0.000 2.119 207 Q HA -0.186 4.151 4.340 -0.004 0.000 0.201 207 Q C 2.176 178.306 176.000 0.217 0.000 0.972 207 Q CA 1.803 57.735 55.803 0.215 0.000 0.847 207 Q CB 0.077 28.897 28.738 0.137 0.000 0.903 207 Q HN 0.554 nan 8.270 nan 0.000 0.433 208 S N -1.548 114.172 115.700 0.033 0.000 2.603 208 S HA 0.141 4.609 4.470 -0.004 0.000 0.220 208 S C 1.163 175.615 174.600 -0.247 0.000 0.967 208 S CA 0.439 58.627 58.200 -0.021 0.000 0.920 208 S CB 0.276 63.490 63.200 0.023 0.000 0.773 208 S HN 0.575 nan 8.310 nan 0.000 0.529 209 G N 0.413 108.901 108.800 -0.520 0.000 2.221 209 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.265 209 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.265 209 G C 0.383 175.058 174.900 -0.375 0.000 1.041 209 G CA -0.004 44.469 45.100 -1.045 0.000 0.807 209 G HN 1.048 nan 8.290 nan 0.000 0.502 210 G N -1.544 107.223 108.800 -0.055 0.000 2.568 210 G HA2 0.688 4.645 3.960 -0.004 0.000 0.293 210 G HA3 0.688 4.645 3.960 -0.004 0.000 0.293 210 G C -0.200 174.807 174.900 0.178 0.000 1.347 210 G CA 0.248 45.414 45.100 0.109 0.000 1.039 210 G HN 0.576 nan 8.290 nan 0.000 0.523 211 T N 0.421 115.083 114.554 0.179 0.000 2.779 211 T HA 0.385 4.733 4.350 -0.004 0.000 0.280 211 T C -0.592 174.166 174.700 0.097 0.000 0.987 211 T CA -0.214 61.953 62.100 0.113 0.000 0.966 211 T CB 1.494 70.409 68.868 0.079 0.000 0.933 211 T HN 0.297 nan 8.240 nan 0.000 0.442 212 L N 4.031 125.249 121.223 -0.009 0.000 2.290 212 L HA 0.422 4.759 4.340 -0.004 0.000 0.284 212 L C -0.427 176.318 176.870 -0.208 0.000 1.078 212 L CA -0.250 54.543 54.840 -0.078 0.000 0.815 212 L CB 0.338 42.334 42.059 -0.106 0.000 1.162 212 L HN 0.692 nan 8.230 nan 0.000 0.435 213 H N 4.180 123.113 119.070 -0.227 0.000 2.685 213 H HA 0.416 4.969 4.556 -0.004 0.000 0.307 213 H C -0.696 174.451 175.328 -0.301 0.000 1.017 213 H CA -0.505 55.382 56.048 -0.269 0.000 1.237 213 H CB 0.641 30.301 29.762 -0.169 0.000 1.409 213 H HN 0.779 nan 8.280 nan 0.000 0.488 214 C N 4.056 122.971 119.300 -0.642 0.000 2.534 214 C HA 0.440 4.897 4.460 -0.004 0.000 0.385 214 C C -0.123 174.649 174.990 -0.363 0.000 1.264 214 C CA -0.657 58.081 59.018 -0.467 0.000 2.342 214 C CB 0.449 27.909 27.740 -0.468 0.000 2.564 214 C HN 0.650 nan 8.230 nan 0.000 0.603 215 V N 2.901 122.669 119.914 -0.243 0.000 2.445 215 V HA 0.293 4.411 4.120 -0.004 0.000 0.283 215 V C 0.508 176.545 176.094 -0.095 0.000 1.014 215 V CA -0.284 61.944 62.300 -0.120 0.000 0.852 215 V CB 1.476 33.254 31.823 -0.074 0.000 1.021 215 V HN 1.104 nan 8.190 nan 0.000 0.435 216 T N 1.367 115.919 114.554 -0.004 0.000 2.726 216 T HA 0.194 4.541 4.350 -0.004 0.000 0.294 216 T C 1.381 176.192 174.700 0.185 0.000 1.013 216 T CA 0.233 62.441 62.100 0.179 0.000 0.996 216 T CB 0.813 69.810 68.868 0.215 0.000 1.016 216 T HN 0.779 nan 8.240 nan 0.000 0.529 217 K N 0.611 121.153 120.400 0.237 0.000 2.103 217 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 217 K C 1.368 177.995 176.600 0.044 0.000 1.048 217 K CA 1.789 58.111 56.287 0.058 0.000 0.930 217 K CB -0.464 31.956 32.500 -0.132 0.000 0.716 217 K HN 0.581 nan 8.250 nan 0.000 0.444 218 D N 1.812 122.223 120.400 0.018 0.000 2.092 218 D HA -0.189 4.448 4.640 -0.004 0.000 0.193 218 D C 2.164 178.504 176.300 0.067 0.000 0.994 218 D CA 1.931 55.949 54.000 0.030 0.000 0.828 218 D CB -0.404 40.407 40.800 0.019 0.000 0.963 218 D HN 0.440 nan 8.370 nan 0.000 0.450 219 A N 0.957 123.827 122.820 0.084 0.000 1.908 219 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 219 A C 2.594 180.271 177.584 0.155 0.000 1.181 219 A CA 1.310 53.415 52.037 0.114 0.000 0.627 219 A CB -0.814 18.256 19.000 0.117 0.000 0.818 219 A HN 0.157 nan 8.150 nan 0.000 0.445 220 V N 1.178 121.192 119.914 0.167 0.000 2.490 220 V HA -0.222 3.895 4.120 -0.004 0.000 0.250 220 V C 1.712 177.915 176.094 0.182 0.000 1.061 220 V CA 1.933 64.370 62.300 0.229 0.000 1.064 220 V CB -0.872 31.093 31.823 0.238 0.000 0.670 220 V HN 0.574 nan 8.190 nan 0.000 0.461 221 N N 0.353 119.130 118.700 0.127 0.000 2.461 221 N HA 0.011 4.748 4.740 -0.004 0.000 0.188 221 N C 0.435 175.993 175.510 0.080 0.000 1.134 221 N CA 0.486 53.593 53.050 0.096 0.000 0.878 221 N CB 0.115 38.643 38.487 0.069 0.000 0.972 221 N HN 0.543 nan 8.380 nan 0.000 0.456 222 K N 0.474 120.930 120.400 0.094 0.000 2.592 222 K HA 0.264 4.582 4.320 -0.004 0.000 0.212 222 K C -2.051 174.605 176.600 0.093 0.000 1.013 222 K CA -1.584 54.748 56.287 0.075 0.000 1.034 222 K CB 2.198 34.739 32.500 0.068 0.000 1.292 222 K HN -0.237 nan 8.250 nan 0.000 0.521 223 P HA -0.298 nan 4.420 nan 0.000 0.219 223 P C 0.957 178.268 177.300 0.018 0.000 1.153 223 P CA 1.339 64.459 63.100 0.034 0.000 0.865 223 P CB 0.336 31.996 31.700 -0.067 0.000 0.788 224 K N -0.455 119.954 120.400 0.015 0.000 1.985 224 K HA -0.091 4.227 4.320 -0.004 0.000 0.210 224 K C 2.122 178.794 176.600 0.122 0.000 1.047 224 K CA 1.608 57.915 56.287 0.032 0.000 0.932 224 K CB -1.668 30.846 32.500 0.023 0.000 0.716 224 K HN 0.185 nan 8.250 nan 0.000 0.439 225 V N 1.074 121.060 119.914 0.121 0.000 2.626 225 V HA -0.144 3.974 4.120 -0.004 0.000 0.252 225 V C 2.189 178.406 176.094 0.204 0.000 1.067 225 V CA 1.182 63.566 62.300 0.141 0.000 1.081 225 V CB -0.507 31.379 31.823 0.104 0.000 0.686 225 V HN 0.160 nan 8.190 nan 0.000 0.468 226 L N 0.266 121.643 121.223 0.256 0.000 1.956 226 L HA -0.091 4.247 4.340 -0.004 0.000 0.216 226 L C 2.310 179.427 176.870 0.413 0.000 1.073 226 L CA 2.561 57.605 54.840 0.340 0.000 0.762 226 L CB -1.237 41.075 42.059 0.421 0.000 0.889 226 L HN 0.321 nan 8.230 nan 0.000 0.433 227 F N 0.546 120.603 119.950 0.179 0.000 2.161 227 F HA -0.176 4.348 4.527 -0.004 0.000 0.300 227 F C 2.498 178.389 175.800 0.151 0.000 1.089 227 F CA 1.599 59.717 58.000 0.197 0.000 1.282 227 F CB -0.840 38.263 39.000 0.172 0.000 1.010 227 F HN 0.282 nan 8.300 nan 0.000 0.485 228 E N -0.210 120.175 120.200 0.307 0.000 2.023 228 E HA -0.295 4.052 4.350 -0.004 0.000 0.196 228 E C 2.110 178.800 176.600 0.150 0.000 1.003 228 E CA 1.632 58.144 56.400 0.187 0.000 0.809 228 E CB -0.283 29.504 29.700 0.144 0.000 0.755 228 E HN 0.302 nan 8.360 nan 0.000 0.449 229 E N 1.049 121.347 120.200 0.163 0.000 2.070 229 E HA -0.202 4.146 4.350 -0.004 0.000 0.197 229 E C 1.998 178.672 176.600 0.124 0.000 1.004 229 E CA 1.157 57.651 56.400 0.156 0.000 0.805 229 E CB -0.223 29.583 29.700 0.178 0.000 0.744 229 E HN 0.192 nan 8.360 nan 0.000 0.451 230 L N 0.328 121.630 121.223 0.131 0.000 1.994 230 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 230 L C 2.774 179.654 176.870 0.016 0.000 1.071 230 L CA 1.793 56.682 54.840 0.081 0.000 0.745 230 L CB -0.619 41.523 42.059 0.138 0.000 0.892 230 L HN 0.179 nan 8.230 nan 0.000 0.431 231 K N 0.227 120.656 120.400 0.049 0.000 2.103 231 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 231 K C 2.075 178.665 176.600 -0.017 0.000 1.048 231 K CA 1.316 57.620 56.287 0.029 0.000 0.930 231 K CB 0.127 32.668 32.500 0.068 0.000 0.716 231 K HN 0.073 nan 8.250 nan 0.000 0.444 232 K N 0.524 120.913 120.400 -0.018 0.000 2.366 232 K HA -0.029 4.288 4.320 -0.004 0.000 0.198 232 K C 2.110 178.626 176.600 -0.140 0.000 1.044 232 K CA 1.067 57.326 56.287 -0.047 0.000 0.973 232 K CB 0.155 32.656 32.500 0.002 0.000 0.767 232 K HN 0.318 nan 8.250 nan 0.000 0.475 233 S N -0.238 115.308 115.700 -0.256 0.000 2.368 233 S HA -0.069 4.399 4.470 -0.004 0.000 0.224 233 S C 1.560 175.933 174.600 -0.378 0.000 1.029 233 S CA 1.207 59.071 58.200 -0.560 0.000 0.988 233 S CB -0.484 62.155 63.200 -0.934 0.000 0.838 233 S HN 0.352 nan 8.310 nan 0.000 0.462 234 G N 1.373 110.006 108.800 -0.278 0.000 2.176 234 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.252 234 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.252 234 G C -0.026 174.729 174.900 -0.243 0.000 1.024 234 G CA 0.233 45.143 45.100 -0.317 0.000 0.755 234 G HN 1.226 nan 8.290 nan 0.000 0.507 235 L N -2.273 118.827 121.223 -0.205 0.000 2.506 235 L HA 0.570 4.907 4.340 -0.004 0.000 0.281 235 L C 0.873 177.661 176.870 -0.137 0.000 1.228 235 L CA 0.961 55.700 54.840 -0.169 0.000 0.850 235 L CB 0.222 42.192 42.059 -0.148 0.000 1.110 235 L HN 0.080 nan 8.230 nan 0.000 0.496 236 N N 1.107 119.693 118.700 -0.191 0.000 2.545 236 N HA 0.192 4.929 4.740 -0.004 0.000 0.190 236 N C -0.656 174.654 175.510 -0.334 0.000 1.043 236 N CA 0.104 53.023 53.050 -0.217 0.000 0.879 236 N CB 0.548 38.903 38.487 -0.220 0.000 1.210 236 N HN 0.451 nan 8.380 nan 0.000 0.437 237 V N 1.384 121.033 119.914 -0.440 0.000 2.370 237 V HA 0.219 4.337 4.120 -0.004 0.000 0.283 237 V C -1.113 174.796 176.094 -0.309 0.000 1.023 237 V CA -0.819 61.189 62.300 -0.487 0.000 0.857 237 V CB 1.354 32.663 31.823 -0.857 0.000 0.985 237 V HN 0.295 nan 8.190 nan 0.000 0.443 238 W N 4.943 125.916 121.300 -0.546 0.000 2.314 238 W HA 0.559 5.216 4.660 -0.004 0.000 0.310 238 W C -0.849 175.491 176.519 -0.299 0.000 1.075 238 W CA -0.371 56.724 57.345 -0.418 0.000 1.253 238 W CB 1.616 30.688 29.460 -0.647 0.000 1.238 238 W HN 0.512 nan 8.180 nan 0.000 0.440 239 T N 4.927 119.317 114.554 -0.273 0.000 2.809 239 T HA 0.500 4.847 4.350 -0.004 0.000 0.284 239 T C -0.328 174.288 174.700 -0.140 0.000 0.992 239 T CA -0.302 61.721 62.100 -0.129 0.000 0.957 239 T CB 1.501 70.323 68.868 -0.078 0.000 0.942 239 T HN 0.421 nan 8.240 nan 0.000 0.439 240 S N 1.347 117.132 115.700 0.141 0.000 2.656 240 S HA 0.642 5.109 4.470 -0.004 0.000 0.265 240 S C -0.346 174.501 174.600 0.412 0.000 1.132 240 S CA -1.020 57.301 58.200 0.202 0.000 0.819 240 S CB 0.696 64.065 63.200 0.282 0.000 1.119 240 S HN 0.798 nan 8.310 nan 0.000 0.476 241 T N -0.966 113.742 114.554 0.257 0.000 2.899 241 T HA 0.511 4.858 4.350 -0.004 0.000 0.295 241 T C -2.006 172.845 174.700 0.253 0.000 1.033 241 T CA -1.143 61.076 62.100 0.198 0.000 1.084 241 T CB 0.374 69.239 68.868 -0.005 0.000 0.979 241 T HN 0.312 nan 8.240 nan 0.000 0.532 242 P HA -0.109 nan 4.420 nan 0.000 0.216 242 P C 1.899 179.155 177.300 -0.074 0.000 1.153 242 P CA 1.141 64.137 63.100 -0.174 0.000 0.858 242 P CB -0.112 31.472 31.700 -0.194 0.000 0.789 243 S N -1.450 114.239 115.700 -0.018 0.000 2.374 243 S HA -0.220 4.248 4.470 -0.004 0.000 0.227 243 S C 1.649 176.266 174.600 0.028 0.000 1.037 243 S CA 1.343 59.529 58.200 -0.023 0.000 1.024 243 S CB -1.246 61.942 63.200 -0.020 0.000 0.861 243 S HN 0.166 nan 8.310 nan 0.000 0.456 244 F N 1.300 121.253 119.950 0.004 0.000 2.102 244 F HA -0.102 4.423 4.527 -0.004 0.000 0.298 244 F C 2.337 178.215 175.800 0.130 0.000 1.105 244 F CA 1.266 59.310 58.000 0.073 0.000 1.239 244 F CB -0.346 38.722 39.000 0.114 0.000 0.991 244 F HN 0.050 nan 8.300 nan 0.000 0.474 245 V N 0.424 120.414 119.914 0.126 0.000 2.626 245 V HA -0.271 3.846 4.120 -0.004 0.000 0.252 245 V C 2.170 178.064 176.094 -0.334 0.000 1.067 245 V CA 2.264 64.515 62.300 -0.082 0.000 1.081 245 V CB -0.445 31.470 31.823 0.153 0.000 0.686 245 V HN 0.618 nan 8.190 nan 0.000 0.468 246 Q N -0.782 118.879 119.800 -0.232 0.000 2.224 246 Q HA -0.194 4.143 4.340 -0.004 0.000 0.203 246 Q C 2.188 178.049 176.000 -0.232 0.000 0.970 246 Q CA 1.955 57.626 55.803 -0.220 0.000 0.865 246 Q CB -0.147 28.493 28.738 -0.163 0.000 0.922 246 Q HN 0.721 nan 8.270 nan 0.000 0.445 247 M N -0.615 118.825 119.600 -0.266 0.000 2.236 247 M HA -0.123 4.355 4.480 -0.004 0.000 0.266 247 M C 1.739 177.874 176.300 -0.274 0.000 1.070 247 M CA 1.068 56.230 55.300 -0.230 0.000 1.137 247 M CB -0.017 32.461 32.600 -0.203 0.000 1.378 247 M HN 0.410 nan 8.290 nan 0.000 0.426 248 C N 0.584 119.582 119.300 -0.504 0.000 2.466 248 C HA -0.029 4.429 4.460 -0.004 0.000 0.278 248 C C 2.491 177.132 174.990 -0.581 0.000 1.288 248 C CA 0.387 59.028 59.018 -0.629 0.000 1.722 248 C CB -1.111 25.804 27.740 -1.374 0.000 2.017 248 C HN 0.565 nan 8.230 nan 0.000 0.488 249 L N 0.247 121.122 121.223 -0.580 0.000 2.549 249 L HA -0.106 4.231 4.340 -0.004 0.000 0.229 249 L C 2.413 179.248 176.870 -0.059 0.000 1.158 249 L CA 0.797 55.525 54.840 -0.186 0.000 0.842 249 L CB -0.442 41.543 42.059 -0.123 0.000 0.952 249 L HN 0.442 nan 8.230 nan 0.000 0.452 250 M N -0.949 118.596 119.600 -0.092 0.000 2.557 250 M HA -0.072 4.405 4.480 -0.004 0.000 0.259 250 M C 0.449 176.743 176.300 -0.010 0.000 1.086 250 M CA 0.903 56.173 55.300 -0.050 0.000 1.096 250 M CB 0.134 32.692 32.600 -0.070 0.000 1.424 250 M HN 0.100 nan 8.290 nan 0.000 0.488 251 D N -0.973 119.458 120.400 0.052 0.000 2.185 251 D HA 0.201 4.838 4.640 -0.004 0.000 0.247 251 D C -2.198 174.198 176.300 0.160 0.000 1.027 251 D CA -1.913 52.131 54.000 0.073 0.000 0.861 251 D CB 1.962 42.775 40.800 0.020 0.000 1.202 251 D HN -0.122 nan 8.370 nan 0.000 0.453 252 P HA 0.041 nan 4.420 nan 0.000 0.217 252 P C 1.228 178.608 177.300 0.132 0.000 1.151 252 P CA 0.797 63.947 63.100 0.084 0.000 0.828 252 P CB 0.203 31.923 31.700 0.033 0.000 0.788 253 G N -1.272 107.640 108.800 0.188 0.000 2.586 253 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.215 253 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.215 253 G C 0.056 175.168 174.900 0.354 0.000 1.128 253 G CA -0.206 45.040 45.100 0.244 0.000 0.774 253 G HN 0.254 nan 8.290 nan 0.000 0.543 254 F N 3.023 123.132 119.950 0.265 0.000 2.377 254 F HA 0.500 5.024 4.527 -0.004 0.000 0.360 254 F C 0.480 176.227 175.800 -0.089 0.000 1.147 254 F CA -0.581 57.493 58.000 0.124 0.000 1.170 254 F CB 0.425 39.520 39.000 0.159 0.000 1.339 254 F HN 0.116 nan 8.300 nan 0.000 0.552 255 S N 2.711 118.069 115.700 -0.570 0.000 2.703 255 S HA 0.177 4.645 4.470 -0.004 0.000 0.273 255 S C 0.380 174.369 174.600 -1.018 0.000 1.178 255 S CA -0.738 56.796 58.200 -1.111 0.000 0.838 255 S CB 1.271 64.128 63.200 -0.572 0.000 1.178 255 S HN 0.385 nan 8.310 nan 0.000 0.494 256 Q N 0.900 120.112 119.800 -0.980 0.000 2.217 256 Q HA -0.164 4.174 4.340 -0.004 0.000 0.209 256 Q C 1.157 177.070 176.000 -0.145 0.000 0.988 256 Q CA 2.656 58.270 55.803 -0.316 0.000 0.878 256 Q CB -0.683 27.938 28.738 -0.194 0.000 0.909 256 Q HN 0.685 nan 8.270 nan 0.000 0.424 257 D N -0.684 119.608 120.400 -0.180 0.000 2.097 257 D HA -0.160 4.477 4.640 -0.004 0.000 0.195 257 D C 1.751 178.026 176.300 -0.040 0.000 0.989 257 D CA 1.021 54.971 54.000 -0.085 0.000 0.827 257 D CB -0.327 40.428 40.800 -0.076 0.000 0.966 257 D HN 0.273 nan 8.370 nan 0.000 0.456 258 L N 0.141 121.324 121.223 -0.065 0.000 2.046 258 L HA -0.027 4.310 4.340 -0.004 0.000 0.208 258 L C 0.749 177.621 176.870 0.003 0.000 1.077 258 L CA 1.503 56.331 54.840 -0.020 0.000 0.747 258 L CB -0.156 41.862 42.059 -0.069 0.000 0.896 258 L HN -0.050 nan 8.230 nan 0.000 0.432 259 L N 1.503 122.742 121.223 0.026 0.000 2.506 259 L HA 0.299 4.636 4.340 -0.004 0.000 0.247 259 L C -1.504 175.435 176.870 0.114 0.000 1.141 259 L CA -1.171 53.714 54.840 0.074 0.000 0.973 259 L CB 0.721 42.817 42.059 0.061 0.000 1.319 259 L HN 0.015 nan 8.230 nan 0.000 0.455 260 P HA -0.177 nan 4.420 nan 0.000 0.219 260 P C 0.721 178.018 177.300 -0.006 0.000 1.146 260 P CA 1.494 64.635 63.100 0.068 0.000 0.808 260 P CB 0.239 31.999 31.700 0.100 0.000 0.779 261 H N -0.598 118.452 119.070 -0.032 0.000 2.551 261 H HA 0.435 4.989 4.556 -0.004 0.000 0.271 261 H C 0.811 176.086 175.328 -0.088 0.000 0.984 261 H CA -0.222 55.792 56.048 -0.056 0.000 1.164 261 H CB -0.492 29.227 29.762 -0.071 0.000 1.437 261 H HN 0.129 nan 8.280 nan 0.000 0.550 262 A N 1.460 124.286 122.820 0.009 0.000 2.492 262 A HA 0.190 4.507 4.320 -0.004 0.000 0.254 262 A C 0.377 177.883 177.584 -0.129 0.000 1.091 262 A CA 0.320 52.270 52.037 -0.146 0.000 0.768 262 A CB -0.029 18.811 19.000 -0.267 0.000 1.028 262 A HN 0.576 nan 8.150 nan 0.000 0.498 263 D N -0.070 120.218 120.400 -0.187 0.000 2.510 263 D HA 0.157 4.794 4.640 -0.004 0.000 0.234 263 D C -0.149 176.098 176.300 -0.089 0.000 1.178 263 D CA 0.304 54.246 54.000 -0.096 0.000 0.816 263 D CB 0.337 41.099 40.800 -0.064 0.000 1.143 263 D HN 0.265 nan 8.370 nan 0.000 0.526 264 T N 0.268 114.680 114.554 -0.236 0.000 3.109 264 T HA 0.411 4.758 4.350 -0.004 0.000 0.311 264 T C -1.503 173.006 174.700 -0.319 0.000 1.011 264 T CA -0.442 61.588 62.100 -0.117 0.000 1.026 264 T CB 0.975 69.799 68.868 -0.073 0.000 1.047 264 T HN -0.071 nan 8.240 nan 0.000 0.448 265 F N 3.657 123.593 119.950 -0.023 0.000 2.388 265 F HA 0.553 5.078 4.527 -0.004 0.000 0.358 265 F C 0.389 176.032 175.800 -0.261 0.000 1.122 265 F CA -0.958 56.892 58.000 -0.250 0.000 1.056 265 F CB 1.309 40.107 39.000 -0.337 0.000 1.155 265 F HN 0.162 nan 8.300 nan 0.000 0.461 266 M N 5.706 125.157 119.600 -0.248 0.000 2.101 266 M HA 0.385 4.862 4.480 -0.004 0.000 0.340 266 M C -1.141 175.002 176.300 -0.262 0.000 1.057 266 M CA -0.346 54.864 55.300 -0.151 0.000 0.984 266 M CB 0.869 33.386 32.600 -0.138 0.000 1.560 266 M HN 0.411 nan 8.290 nan 0.000 0.435 267 F N 1.558 121.671 119.950 0.270 0.000 2.522 267 F HA 0.728 5.252 4.527 -0.004 0.000 0.324 267 F C 0.237 176.148 175.800 0.184 0.000 1.077 267 F CA -0.665 57.472 58.000 0.228 0.000 0.944 267 F CB 2.184 41.311 39.000 0.212 0.000 1.175 267 F HN 0.679 nan 8.300 nan 0.000 0.468 268 C N 0.848 120.366 119.300 0.363 0.000 3.231 268 C HA 0.616 5.073 4.460 -0.004 0.000 0.343 268 C C 0.509 175.602 174.990 0.172 0.000 1.349 268 C CA 0.267 59.432 59.018 0.244 0.000 1.209 268 C CB 1.167 29.028 27.740 0.202 0.000 1.475 268 C HN 1.401 nan 8.230 nan 0.000 0.460 269 G N 1.986 110.865 108.800 0.132 0.000 2.234 269 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.235 269 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.235 269 G C -0.321 174.623 174.900 0.075 0.000 0.997 269 G CA 1.425 46.571 45.100 0.077 0.000 0.623 269 G HN 1.936 nan 8.290 nan 0.000 0.514 270 E N -1.559 118.701 120.200 0.100 0.000 2.417 270 E HA 0.515 4.863 4.350 -0.004 0.000 0.280 270 E C -0.586 176.062 176.600 0.081 0.000 1.112 270 E CA -0.906 55.544 56.400 0.082 0.000 0.863 270 E CB 0.855 30.577 29.700 0.038 0.000 1.346 270 E HN 0.540 nan 8.360 nan 0.000 0.443 271 V N 1.523 121.473 119.914 0.060 0.000 2.584 271 V HA -0.039 4.078 4.120 -0.004 0.000 0.303 271 V C 0.131 176.226 176.094 0.001 0.000 1.035 271 V CA 0.206 62.528 62.300 0.037 0.000 1.172 271 V CB 0.085 31.923 31.823 0.024 0.000 0.896 271 V HN 0.540 nan 8.190 nan 0.000 0.486 272 L N 9.886 131.106 121.223 -0.006 0.000 2.302 272 L HA 0.492 4.829 4.340 -0.004 0.000 0.285 272 L C -2.201 174.622 176.870 -0.077 0.000 1.090 272 L CA -1.661 53.133 54.840 -0.078 0.000 0.866 272 L CB 0.628 42.654 42.059 -0.056 0.000 1.244 272 L HN 0.411 nan 8.230 nan 0.000 0.435 273 P HA -0.041 nan 4.420 nan 0.000 0.262 273 P C 1.128 178.385 177.300 -0.073 0.000 1.182 273 P CA -0.070 62.988 63.100 -0.071 0.000 0.761 273 P CB 0.643 32.295 31.700 -0.081 0.000 0.795 274 V N 2.861 122.751 119.914 -0.040 0.000 2.278 274 V HA -0.327 3.791 4.120 -0.004 0.000 0.251 274 V C 2.355 178.420 176.094 -0.048 0.000 1.062 274 V CA 2.728 65.009 62.300 -0.031 0.000 1.038 274 V CB -1.580 30.237 31.823 -0.009 0.000 0.646 274 V HN 0.726 nan 8.190 nan 0.000 0.447 275 S N 0.231 115.901 115.700 -0.050 0.000 2.353 275 S HA -0.220 4.247 4.470 -0.004 0.000 0.222 275 S C 1.952 176.504 174.600 -0.079 0.000 1.035 275 S CA 1.794 59.961 58.200 -0.055 0.000 1.025 275 S CB -1.010 62.161 63.200 -0.049 0.000 0.902 275 S HN 0.328 nan 8.310 nan 0.000 0.440 276 V N 2.755 122.602 119.914 -0.111 0.000 2.380 276 V HA -0.188 3.929 4.120 -0.004 0.000 0.251 276 V C 3.091 179.082 176.094 -0.171 0.000 1.063 276 V CA 1.758 63.961 62.300 -0.162 0.000 1.055 276 V CB -1.589 30.092 31.823 -0.237 0.000 0.657 276 V HN 0.709 nan 8.190 nan 0.000 0.455 277 A N -0.547 122.188 122.820 -0.141 0.000 1.897 277 A HA -0.182 4.136 4.320 -0.004 0.000 0.215 277 A C 2.306 179.844 177.584 -0.077 0.000 1.181 277 A CA 1.692 53.664 52.037 -0.108 0.000 0.620 277 A CB -0.352 18.608 19.000 -0.066 0.000 0.821 277 A HN 0.528 nan 8.150 nan 0.000 0.443 278 K N -0.189 120.175 120.400 -0.061 0.000 2.002 278 K HA -0.076 4.242 4.320 -0.004 0.000 0.209 278 K C 2.393 178.965 176.600 -0.046 0.000 1.048 278 K CA 1.168 57.428 56.287 -0.044 0.000 0.930 278 K CB -0.400 32.078 32.500 -0.036 0.000 0.714 278 K HN 0.410 nan 8.250 nan 0.000 0.438 279 A N 1.830 124.619 122.820 -0.052 0.000 1.873 279 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 279 A C 2.190 179.757 177.584 -0.027 0.000 1.193 279 A CA 1.632 53.646 52.037 -0.040 0.000 0.629 279 A CB -1.000 17.979 19.000 -0.035 0.000 0.826 279 A HN 0.207 nan 8.150 nan 0.000 0.447 280 L N -0.772 120.422 121.223 -0.048 0.000 2.021 280 L HA -0.271 4.066 4.340 -0.004 0.000 0.215 280 L C 2.643 179.523 176.870 0.017 0.000 1.074 280 L CA 1.689 56.505 54.840 -0.040 0.000 0.760 280 L CB -0.757 41.116 42.059 -0.310 0.000 0.889 280 L HN 0.416 nan 8.230 nan 0.000 0.433 281 L N -0.657 120.551 121.223 -0.025 0.000 2.127 281 L HA -0.227 4.110 4.340 -0.004 0.000 0.211 281 L C 2.493 179.359 176.870 -0.007 0.000 1.089 281 L CA 1.330 56.168 54.840 -0.005 0.000 0.757 281 L CB -0.499 41.548 42.059 -0.020 0.000 0.899 281 L HN 0.347 nan 8.230 nan 0.000 0.434 282 E N -0.297 119.885 120.200 -0.029 0.000 2.051 282 E HA -0.096 4.251 4.350 -0.004 0.000 0.189 282 E C 2.299 178.838 176.600 -0.103 0.000 0.979 282 E CA 0.597 56.965 56.400 -0.053 0.000 0.803 282 E CB 0.067 29.735 29.700 -0.053 0.000 0.761 282 E HN 0.440 nan 8.360 nan 0.000 0.451 283 R N -0.048 120.357 120.500 -0.158 0.000 2.161 283 R HA 0.062 4.400 4.340 -0.004 0.000 0.213 283 R C 0.249 176.172 176.300 -0.629 0.000 1.055 283 R CA 0.550 56.409 56.100 -0.401 0.000 0.996 283 R CB 0.212 30.203 30.300 -0.514 0.000 0.901 283 R HN 0.085 nan 8.270 nan 0.000 0.456 284 F N 1.695 121.603 119.950 -0.071 0.000 2.449 284 F HA 0.297 4.821 4.527 -0.004 0.000 0.329 284 F C -1.578 174.220 175.800 -0.003 0.000 1.245 284 F CA -2.280 55.709 58.000 -0.019 0.000 1.193 284 F CB 1.514 40.571 39.000 0.095 0.000 1.425 284 F HN -0.156 nan 8.300 nan 0.000 0.544 285 P HA -0.146 nan 4.420 nan 0.000 0.226 285 P C 0.614 177.945 177.300 0.053 0.000 1.153 285 P CA 1.210 64.334 63.100 0.040 0.000 0.777 285 P CB 0.272 31.968 31.700 -0.008 0.000 0.794 286 K N -0.695 119.751 120.400 0.077 0.000 2.374 286 K HA 0.357 4.675 4.320 -0.004 0.000 0.196 286 K C 0.741 177.384 176.600 0.072 0.000 1.023 286 K CA -0.170 56.148 56.287 0.052 0.000 1.103 286 K CB 0.554 33.068 32.500 0.023 0.000 0.848 286 K HN 0.069 nan 8.250 nan 0.000 0.528 287 A N 1.382 124.283 122.820 0.135 0.000 2.374 287 A HA 0.478 4.795 4.320 -0.004 0.000 0.317 287 A C -0.878 176.793 177.584 0.146 0.000 1.094 287 A CA -0.816 51.309 52.037 0.146 0.000 0.765 287 A CB 1.067 20.195 19.000 0.213 0.000 1.268 287 A HN 0.028 nan 8.150 nan 0.000 0.438 288 K N 0.812 121.277 120.400 0.107 0.000 2.087 288 K HA 0.665 4.982 4.320 -0.004 0.000 0.255 288 K C -1.030 175.581 176.600 0.019 0.000 0.988 288 K CA -0.186 56.090 56.287 -0.018 0.000 0.915 288 K CB 1.454 33.888 32.500 -0.110 0.000 1.043 288 K HN 0.594 nan 8.250 nan 0.000 0.457 289 I N 2.027 122.496 120.570 -0.168 0.000 2.474 289 I HA 0.378 4.546 4.170 -0.004 0.000 0.294 289 I C -0.944 175.005 176.117 -0.279 0.000 1.005 289 I CA -0.784 60.510 61.300 -0.010 0.000 1.113 289 I CB 1.020 39.061 38.000 0.068 0.000 1.289 289 I HN 0.365 nan 8.210 nan 0.000 0.436 290 F N 3.569 123.651 119.950 0.219 0.000 2.540 290 F HA 0.416 4.941 4.527 -0.004 0.000 0.317 290 F C -0.022 175.948 175.800 0.284 0.000 1.104 290 F CA -0.755 57.387 58.000 0.236 0.000 0.913 290 F CB 1.703 40.878 39.000 0.291 0.000 1.170 290 F HN 0.336 nan 8.300 nan 0.000 0.450 291 N N 1.377 120.334 118.700 0.429 0.000 2.372 291 N HA 0.528 5.266 4.740 -0.004 0.000 0.285 291 N C -1.223 174.503 175.510 0.361 0.000 1.008 291 N CA -0.352 52.914 53.050 0.360 0.000 0.880 291 N CB 1.498 40.123 38.487 0.231 0.000 1.239 291 N HN 0.684 nan 8.380 nan 0.000 0.484 292 T N 0.392 115.159 114.554 0.355 0.000 2.886 292 T HA 0.469 4.816 4.350 -0.004 0.000 0.292 292 T C -1.018 173.894 174.700 0.354 0.000 1.012 292 T CA -0.721 61.607 62.100 0.380 0.000 0.982 292 T CB 1.021 70.113 68.868 0.374 0.000 1.018 292 T HN 0.401 nan 8.240 nan 0.000 0.451 293 Y N 1.452 121.876 120.300 0.208 0.000 2.549 293 Y HA 0.810 5.358 4.550 -0.004 0.000 0.339 293 Y C -0.161 175.827 175.900 0.146 0.000 1.053 293 Y CA -0.041 58.144 58.100 0.140 0.000 1.105 293 Y CB 1.851 40.353 38.460 0.071 0.000 1.258 293 Y HN 1.336 nan 8.280 nan 0.000 0.478 294 G N 4.093 112.310 108.800 -0.972 0.000 2.368 294 G HA2 0.321 4.278 3.960 -0.004 0.000 0.301 294 G HA3 0.321 4.278 3.960 -0.004 0.000 0.301 294 G C -3.591 171.045 174.900 -0.441 0.000 1.640 294 G CA -1.093 43.509 45.100 -0.830 0.000 0.941 294 G HN 0.526 nan 8.290 nan 0.000 0.695 295 P HA 0.394 nan 4.420 nan 0.000 0.283 295 P C 0.776 178.005 177.300 -0.118 0.000 1.271 295 P CA -0.232 62.793 63.100 -0.125 0.000 0.841 295 P CB 1.758 33.434 31.700 -0.039 0.000 1.122 296 T N 0.329 114.858 114.554 -0.042 0.000 2.759 296 T HA -0.143 4.204 4.350 -0.004 0.000 0.269 296 T C 1.318 175.966 174.700 -0.087 0.000 1.042 296 T CA 1.759 63.848 62.100 -0.019 0.000 1.140 296 T CB -0.546 68.362 68.868 0.066 0.000 0.864 296 T HN 0.524 nan 8.240 nan 0.000 0.455 297 E N 1.105 121.194 120.200 -0.185 0.000 2.396 297 E HA 0.026 4.373 4.350 -0.004 0.000 0.200 297 E C 1.425 177.840 176.600 -0.309 0.000 1.023 297 E CA 0.802 57.004 56.400 -0.331 0.000 0.857 297 E CB -0.126 29.003 29.700 -0.951 0.000 0.775 297 E HN 0.493 nan 8.360 nan 0.000 0.525 298 A N -0.052 122.616 122.820 -0.254 0.000 2.631 298 A HA 0.256 4.574 4.320 -0.004 0.000 0.294 298 A C -0.085 177.427 177.584 -0.121 0.000 1.156 298 A CA -0.189 51.749 52.037 -0.166 0.000 0.963 298 A CB -0.154 18.747 19.000 -0.166 0.000 1.202 298 A HN -0.005 nan 8.150 nan 0.000 0.523 299 T N -0.346 114.127 114.554 -0.135 0.000 3.574 299 T HA -0.154 4.193 4.350 -0.004 0.000 0.406 299 T C 1.021 175.516 174.700 -0.341 0.000 0.765 299 T CA 0.750 62.737 62.100 -0.187 0.000 2.116 299 T CB -2.458 66.326 68.868 -0.140 0.000 1.724 299 T HN 1.544 nan 8.240 nan 0.000 0.738 300 V N -3.177 116.580 119.914 -0.261 0.000 0.631 300 V HA -0.299 3.818 4.120 -0.004 0.000 0.092 300 V C 0.929 176.986 176.094 -0.062 0.000 1.502 300 V CA 1.899 64.052 62.300 -0.246 0.000 3.284 300 V CB -1.657 29.783 31.823 -0.638 0.000 0.547 300 V HN 2.306 nan 8.190 nan 0.000 0.554 301 A N -1.011 121.879 122.820 0.117 0.000 2.549 301 A HA 0.812 5.129 4.320 -0.004 0.000 0.297 301 A C -0.436 177.323 177.584 0.292 0.000 1.061 301 A CA 0.266 52.451 52.037 0.246 0.000 0.690 301 A CB 2.351 21.613 19.000 0.436 0.000 1.287 301 A HN 1.718 nan 8.150 nan 0.000 0.402 302 V N -1.195 118.770 119.914 0.084 0.000 3.253 302 V HA 0.484 4.602 4.120 -0.004 0.000 0.320 302 V C 0.236 176.303 176.094 -0.046 0.000 1.442 302 V CA 0.750 62.978 62.300 -0.119 0.000 1.097 302 V CB -0.816 30.934 31.823 -0.122 0.000 1.008 302 V HN 1.484 nan 8.190 nan 0.000 0.463 303 T N -1.922 112.805 114.554 0.288 0.000 2.821 303 T HA 0.823 5.170 4.350 -0.004 0.000 0.306 303 T C -0.573 174.504 174.700 0.628 0.000 1.313 303 T CA 0.202 62.532 62.100 0.383 0.000 1.012 303 T CB 2.288 71.323 68.868 0.279 0.000 1.298 303 T HN 1.259 nan 8.240 nan 0.000 0.502 304 S N -0.331 115.701 115.700 0.552 0.000 2.567 304 S HA 0.797 5.264 4.470 -0.004 0.000 0.270 304 S C -1.448 173.403 174.600 0.418 0.000 1.152 304 S CA -0.547 57.976 58.200 0.539 0.000 0.835 304 S CB 1.432 65.057 63.200 0.709 0.000 1.115 304 S HN 2.089 nan 8.310 nan 0.000 0.459 305 V N 0.493 120.634 119.914 0.379 0.000 2.903 305 V HA 0.487 4.604 4.120 -0.004 0.000 0.289 305 V C -1.205 175.019 176.094 0.216 0.000 1.355 305 V CA -0.388 62.090 62.300 0.298 0.000 0.953 305 V CB 1.687 33.618 31.823 0.180 0.000 1.102 305 V HN 1.144 nan 8.190 nan 0.000 0.435 306 E N 5.875 126.133 120.200 0.097 0.000 2.324 306 E HA 0.294 4.641 4.350 -0.004 0.000 0.271 306 E C -0.593 175.948 176.600 -0.099 0.000 1.028 306 E CA -0.587 55.689 56.400 -0.206 0.000 0.890 306 E CB 0.843 30.345 29.700 -0.330 0.000 1.004 306 E HN 0.585 nan 8.360 nan 0.000 0.431 307 I N 4.842 125.346 120.570 -0.110 0.000 2.352 307 I HA 0.107 4.275 4.170 -0.004 0.000 0.290 307 I C 0.651 176.732 176.117 -0.060 0.000 1.036 307 I CA 0.039 61.316 61.300 -0.040 0.000 1.336 307 I CB 0.352 38.354 38.000 0.003 0.000 1.407 307 I HN 0.526 nan 8.210 nan 0.000 0.497 308 T N 1.422 115.958 114.554 -0.030 0.000 2.901 308 T HA 0.377 4.725 4.350 -0.004 0.000 0.293 308 T C 0.775 175.470 174.700 -0.008 0.000 1.084 308 T CA -0.778 61.306 62.100 -0.027 0.000 1.008 308 T CB 1.437 70.291 68.868 -0.023 0.000 1.170 308 T HN 0.400 nan 8.240 nan 0.000 0.509 309 N N 0.504 119.199 118.700 -0.008 0.000 2.205 309 N HA -0.133 4.604 4.740 -0.004 0.000 0.186 309 N C 1.481 176.996 175.510 0.008 0.000 1.015 309 N CA 1.278 54.327 53.050 -0.002 0.000 0.862 309 N CB -0.104 38.381 38.487 -0.005 0.000 0.986 309 N HN 0.715 nan 8.380 nan 0.000 0.429 310 D N -0.045 120.361 120.400 0.010 0.000 2.144 310 D HA -0.079 4.558 4.640 -0.004 0.000 0.200 310 D C 1.552 177.873 176.300 0.035 0.000 0.978 310 D CA 0.820 54.832 54.000 0.021 0.000 0.833 310 D CB 0.233 41.045 40.800 0.020 0.000 0.961 310 D HN 0.065 nan 8.370 nan 0.000 0.470 311 V N 1.115 121.049 119.914 0.034 0.000 2.719 311 V HA -0.130 3.987 4.120 -0.004 0.000 0.252 311 V C 2.492 178.617 176.094 0.053 0.000 1.065 311 V CA 0.614 62.944 62.300 0.051 0.000 1.086 311 V CB -0.092 31.756 31.823 0.042 0.000 0.700 311 V HN 0.224 nan 8.190 nan 0.000 0.467 312 I N 0.959 121.549 120.570 0.033 0.000 2.233 312 I HA -0.176 3.992 4.170 -0.004 0.000 0.243 312 I C 2.706 178.844 176.117 0.035 0.000 1.093 312 I CA 1.694 63.013 61.300 0.031 0.000 1.380 312 I CB -0.447 37.560 38.000 0.011 0.000 1.067 312 I HN 0.476 nan 8.210 nan 0.000 0.413 313 S N 1.034 116.752 115.700 0.029 0.000 2.383 313 S HA -0.240 4.227 4.470 -0.004 0.000 0.227 313 S C 2.103 176.726 174.600 0.038 0.000 1.026 313 S CA 0.921 59.137 58.200 0.027 0.000 0.981 313 S CB -0.573 62.639 63.200 0.020 0.000 0.818 313 S HN 0.394 nan 8.310 nan 0.000 0.472 314 R N 2.123 122.655 120.500 0.053 0.000 2.285 314 R HA 0.002 4.339 4.340 -0.004 0.000 0.213 314 R C -0.207 176.142 176.300 0.082 0.000 1.068 314 R CA 1.079 57.220 56.100 0.068 0.000 1.004 314 R CB -0.043 30.310 30.300 0.088 0.000 0.873 314 R HN 0.637 nan 8.270 nan 0.000 0.467 315 S N -1.210 114.543 115.700 0.088 0.000 2.535 315 S HA 0.097 4.564 4.470 -0.004 0.000 0.272 315 S C -0.205 174.441 174.600 0.076 0.000 1.149 315 S CA -1.004 57.255 58.200 0.098 0.000 0.888 315 S CB 1.644 64.972 63.200 0.213 0.000 1.110 315 S HN 0.354 nan 8.310 nan 0.000 0.463 316 E N 0.462 120.693 120.200 0.050 0.000 2.476 316 E HA 0.237 4.584 4.350 -0.004 0.000 0.191 316 E C 0.186 176.817 176.600 0.052 0.000 1.064 316 E CA -0.143 56.279 56.400 0.037 0.000 0.866 316 E CB 0.259 29.968 29.700 0.016 0.000 0.952 316 E HN 0.412 nan 8.360 nan 0.000 0.492 317 S N 1.205 116.962 115.700 0.095 0.000 2.673 317 S HA 0.273 4.740 4.470 -0.004 0.000 0.256 317 S C -0.355 174.370 174.600 0.209 0.000 1.141 317 S CA -0.793 57.482 58.200 0.124 0.000 1.109 317 S CB 0.292 63.568 63.200 0.126 0.000 1.101 317 S HN 0.268 nan 8.310 nan 0.000 0.471 318 L N 6.152 127.446 121.223 0.118 0.000 2.578 318 L HA 0.214 4.551 4.340 -0.004 0.000 0.279 318 L C -1.561 175.305 176.870 -0.007 0.000 1.227 318 L CA -1.003 53.882 54.840 0.074 0.000 0.900 318 L CB -0.127 41.947 42.059 0.025 0.000 1.144 318 L HN 0.483 nan 8.230 nan 0.000 0.496 319 P HA 0.024 nan 4.420 nan 0.000 0.274 319 P C 0.584 177.645 177.300 -0.398 0.000 1.237 319 P CA -0.401 62.234 63.100 -0.774 0.000 0.793 319 P CB 1.358 32.379 31.700 -1.131 0.000 0.977 320 V N -2.295 117.366 119.914 -0.422 0.000 3.235 320 V HA 0.413 4.531 4.120 -0.004 0.000 0.259 320 V C 0.890 176.942 176.094 -0.071 0.000 1.133 320 V CA 1.010 63.219 62.300 -0.152 0.000 1.128 320 V CB -1.178 30.558 31.823 -0.143 0.000 0.757 320 V HN 0.974 nan 8.190 nan 0.000 0.469 321 G N -0.185 108.456 108.800 -0.264 0.000 2.373 321 G HA2 0.033 3.990 3.960 -0.004 0.000 0.634 321 G HA3 0.033 3.990 3.960 -0.004 0.000 0.634 321 G C -0.936 173.771 174.900 -0.321 0.000 1.267 321 G CA -0.497 44.498 45.100 -0.175 0.000 1.008 321 G HN 0.317 nan 8.290 nan 0.000 0.497 322 F N 1.376 121.361 119.950 0.058 0.000 2.399 322 F HA 0.715 5.239 4.527 -0.005 0.000 0.328 322 F C 1.240 177.082 175.800 0.070 0.000 1.084 322 F CA 0.173 58.200 58.000 0.044 0.000 1.053 322 F CB 1.502 40.530 39.000 0.047 0.000 1.209 322 F HN 0.901 nan 8.300 nan 0.000 0.502 323 A N 2.083 125.008 122.820 0.174 0.000 2.555 323 A HA 0.088 4.405 4.320 -0.004 0.000 0.233 323 A C 0.306 177.887 177.584 -0.004 0.000 1.060 323 A CA -0.426 51.637 52.037 0.043 0.000 0.759 323 A CB -0.097 18.889 19.000 -0.025 0.000 0.995 323 A HN 0.798 nan 8.150 nan 0.000 0.506 324 K N 2.798 123.061 120.400 -0.228 0.000 2.447 324 K HA 0.128 4.445 4.320 -0.004 0.000 0.281 324 K C -1.788 174.640 176.600 -0.287 0.000 1.031 324 K CA -1.090 54.850 56.287 -0.577 0.000 1.019 324 K CB 0.403 32.289 32.500 -1.024 0.000 0.918 324 K HN 0.359 nan 8.250 nan 0.000 0.476 325 P HA -0.271 nan 4.420 nan 0.000 0.225 325 P C 0.036 177.295 177.300 -0.068 0.000 1.154 325 P CA 1.776 64.844 63.100 -0.052 0.000 0.885 325 P CB 0.085 31.793 31.700 0.013 0.000 0.785 326 D N -3.926 116.407 120.400 -0.113 0.000 2.368 326 D HA 0.047 4.684 4.640 -0.004 0.000 0.218 326 D C 0.356 176.604 176.300 -0.087 0.000 1.112 326 D CA 0.291 54.248 54.000 -0.072 0.000 0.834 326 D CB -0.279 40.490 40.800 -0.051 0.000 0.953 326 D HN 0.066 nan 8.370 nan 0.000 0.505 327 M N 0.794 120.313 119.600 -0.135 0.000 2.404 327 M HA 0.344 4.821 4.480 -0.004 0.000 0.338 327 M C -0.482 175.728 176.300 -0.149 0.000 1.150 327 M CA -0.508 54.709 55.300 -0.139 0.000 1.016 327 M CB 1.653 34.137 32.600 -0.193 0.000 1.672 327 M HN -0.193 nan 8.290 nan 0.000 0.448 328 N N 3.168 121.755 118.700 -0.187 0.000 2.400 328 N HA 0.626 5.364 4.740 -0.004 0.000 0.288 328 N C -1.069 174.071 175.510 -0.616 0.000 1.024 328 N CA -0.260 52.567 53.050 -0.372 0.000 0.894 328 N CB 2.061 40.374 38.487 -0.290 0.000 1.173 328 N HN 0.580 nan 8.380 nan 0.000 0.487 329 I N 2.448 122.597 120.570 -0.702 0.000 2.466 329 I HA 0.444 4.612 4.170 -0.004 0.000 0.289 329 I C -0.866 174.852 176.117 -0.664 0.000 1.026 329 I CA -0.645 60.320 61.300 -0.558 0.000 1.078 329 I CB 0.995 38.866 38.000 -0.215 0.000 1.249 329 I HN 0.223 nan 8.210 nan 0.000 0.429 330 F N 5.433 125.378 119.950 -0.008 0.000 2.618 330 F HA 0.565 5.089 4.527 -0.005 0.000 0.332 330 F C 0.119 175.913 175.800 -0.009 0.000 1.061 330 F CA -0.985 57.010 58.000 -0.008 0.000 0.974 330 F CB 1.347 40.318 39.000 -0.048 0.000 1.310 330 F HN 0.108 nan 8.300 nan 0.000 0.491 331 I N 2.891 123.588 120.570 0.211 0.000 2.620 331 I HA 0.217 4.384 4.170 -0.004 0.000 0.280 331 I C -0.263 175.909 176.117 0.092 0.000 1.143 331 I CA -0.351 61.021 61.300 0.118 0.000 1.163 331 I CB -0.003 38.064 38.000 0.111 0.000 1.461 331 I HN 0.519 nan 8.210 nan 0.000 0.530 332 M N 3.475 123.118 119.600 0.072 0.000 2.184 332 M HA 0.044 4.521 4.480 -0.004 0.000 0.296 332 M C 0.378 176.680 176.300 0.004 0.000 1.165 332 M CA 0.610 55.921 55.300 0.018 0.000 1.175 332 M CB 0.216 32.811 32.600 -0.007 0.000 1.392 332 M HN 0.496 nan 8.290 nan 0.000 0.457 333 D N -1.415 118.974 120.400 -0.019 0.000 2.506 333 D HA 0.276 4.913 4.640 -0.004 0.000 0.254 333 D C 0.038 176.314 176.300 -0.040 0.000 1.089 333 D CA -0.586 53.402 54.000 -0.021 0.000 1.050 333 D CB 0.238 41.027 40.800 -0.018 0.000 1.221 333 D HN 0.635 nan 8.370 nan 0.000 0.589 334 E N -0.668 119.510 120.200 -0.037 0.000 2.333 334 E HA -0.198 4.150 4.350 -0.004 0.000 0.200 334 E C 0.916 177.483 176.600 -0.055 0.000 1.010 334 E CA 1.131 57.504 56.400 -0.045 0.000 0.841 334 E CB -0.067 29.611 29.700 -0.036 0.000 0.757 334 E HN 0.528 nan 8.360 nan 0.000 0.508 335 E N -1.016 119.152 120.200 -0.054 0.000 2.415 335 E HA 0.087 4.434 4.350 -0.004 0.000 0.197 335 E C 1.134 177.684 176.600 -0.084 0.000 1.007 335 E CA 0.366 56.730 56.400 -0.060 0.000 0.890 335 E CB 0.807 30.479 29.700 -0.047 0.000 0.891 335 E HN 0.313 nan 8.360 nan 0.000 0.496 336 G N 0.828 109.572 108.800 -0.094 0.000 2.168 336 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.197 336 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.197 336 G C 0.058 174.887 174.900 -0.119 0.000 0.997 336 G CA -0.358 44.660 45.100 -0.137 0.000 0.658 336 G HN 0.015 nan 8.290 nan 0.000 0.513 337 Q N 0.284 120.038 119.800 -0.077 0.000 2.359 337 Q HA 0.580 4.917 4.340 -0.004 0.000 0.275 337 Q C -2.401 173.571 176.000 -0.046 0.000 1.082 337 Q CA -1.867 53.898 55.803 -0.062 0.000 0.849 337 Q CB 2.176 30.888 28.738 -0.043 0.000 1.377 337 Q HN 0.285 nan 8.270 nan 0.000 0.452 338 P HA 0.212 nan 4.420 nan 0.000 0.272 338 P C -0.612 176.701 177.300 0.021 0.000 1.254 338 P CA 0.003 63.097 63.100 -0.010 0.000 0.795 338 P CB 0.764 32.447 31.700 -0.029 0.000 1.022 339 L N -0.299 120.957 121.223 0.055 0.000 2.434 339 L HA 0.454 4.792 4.340 -0.004 0.000 0.260 339 L C -2.227 174.688 176.870 0.074 0.000 0.983 339 L CA -2.220 52.652 54.840 0.054 0.000 0.820 339 L CB 2.315 44.406 42.059 0.053 0.000 1.361 339 L HN 0.296 nan 8.230 nan 0.000 0.410 340 P HA 0.163 nan 4.420 nan 0.000 0.276 340 P C -0.695 176.651 177.300 0.078 0.000 1.244 340 P CA -0.478 62.661 63.100 0.066 0.000 0.801 340 P CB 0.763 32.489 31.700 0.044 0.000 1.006 341 E N 0.072 120.326 120.200 0.091 0.000 2.653 341 E HA 0.076 4.423 4.350 -0.004 0.000 0.264 341 E C 1.173 177.821 176.600 0.080 0.000 0.949 341 E CA 1.562 58.031 56.400 0.114 0.000 0.953 341 E CB -0.249 29.519 29.700 0.113 0.000 0.925 341 E HN 0.842 nan 8.360 nan 0.000 0.475 342 G N 2.814 111.677 108.800 0.104 0.000 2.317 342 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.227 342 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.227 342 G C 0.081 174.902 174.900 -0.132 0.000 1.042 342 G CA -0.062 44.995 45.100 -0.071 0.000 0.623 342 G HN 0.542 nan 8.290 nan 0.000 0.509 343 E N 1.256 121.447 120.200 -0.014 0.000 2.390 343 E HA 0.338 4.685 4.350 -0.004 0.000 0.261 343 E C 0.140 176.770 176.600 0.049 0.000 1.076 343 E CA -0.155 56.238 56.400 -0.012 0.000 0.905 343 E CB 1.208 30.918 29.700 0.015 0.000 0.984 343 E HN 0.505 nan 8.360 nan 0.000 0.427 344 K N 1.132 121.547 120.400 0.025 0.000 2.234 344 K HA 0.460 4.778 4.320 -0.004 0.000 0.277 344 K C -0.319 176.320 176.600 0.064 0.000 1.038 344 K CA -0.301 56.038 56.287 0.087 0.000 0.888 344 K CB 0.805 33.335 32.500 0.049 0.000 1.091 344 K HN 0.606 nan 8.250 nan 0.000 0.467 345 G N 2.361 111.210 108.800 0.080 0.000 3.058 345 G HA2 0.177 4.134 3.960 -0.004 0.000 0.282 345 G HA3 0.177 4.134 3.960 -0.004 0.000 0.282 345 G C -1.508 173.412 174.900 0.034 0.000 1.248 345 G CA -0.529 44.597 45.100 0.044 0.000 0.822 345 G HN 0.610 nan 8.290 nan 0.000 0.579 346 E N -0.112 120.098 120.200 0.017 0.000 2.197 346 E HA 0.431 4.779 4.350 -0.004 0.000 0.281 346 E C -0.267 176.343 176.600 0.017 0.000 0.995 346 E CA -0.573 55.829 56.400 0.003 0.000 0.808 346 E CB 1.090 30.776 29.700 -0.024 0.000 1.093 346 E HN 0.283 nan 8.360 nan 0.000 0.394 347 I N 4.115 124.696 120.570 0.017 0.000 2.556 347 I HA 0.062 4.229 4.170 -0.004 0.000 0.284 347 I C -0.461 175.678 176.117 0.037 0.000 1.114 347 I CA -0.258 61.062 61.300 0.033 0.000 1.418 347 I CB 0.940 38.967 38.000 0.046 0.000 1.394 347 I HN 0.301 nan 8.210 nan 0.000 0.552 348 V N 7.932 127.871 119.914 0.041 0.000 2.531 348 V HA 0.422 4.540 4.120 -0.004 0.000 0.301 348 V C -0.092 175.985 176.094 -0.028 0.000 1.034 348 V CA -0.490 61.821 62.300 0.018 0.000 0.865 348 V CB 1.931 33.807 31.823 0.089 0.000 0.995 348 V HN 0.447 nan 8.190 nan 0.000 0.424 349 I N 4.190 124.730 120.570 -0.050 0.000 2.321 349 I HA 0.764 4.931 4.170 -0.004 0.000 0.291 349 I C 0.293 176.345 176.117 -0.107 0.000 0.998 349 I CA -0.325 60.925 61.300 -0.083 0.000 1.227 349 I CB 1.637 39.619 38.000 -0.031 0.000 1.368 349 I HN 0.690 nan 8.210 nan 0.000 0.466 350 A N 4.909 127.668 122.820 -0.102 0.000 2.343 350 A HA 0.975 5.293 4.320 -0.004 0.000 0.308 350 A C -0.125 177.458 177.584 -0.002 0.000 1.092 350 A CA -0.269 51.757 52.037 -0.018 0.000 0.751 350 A CB 1.519 20.615 19.000 0.160 0.000 1.203 350 A HN 0.954 nan 8.150 nan 0.000 0.452 351 G N 1.640 110.464 108.800 0.040 0.000 2.359 351 G HA2 0.396 4.353 3.960 -0.004 0.000 0.293 351 G HA3 0.396 4.353 3.960 -0.004 0.000 0.293 351 G C -2.624 172.311 174.900 0.058 0.000 1.300 351 G CA 0.141 45.262 45.100 0.035 0.000 0.888 351 G HN 0.440 nan 8.290 nan 0.000 0.541 352 P HA 0.026 nan 4.420 nan 0.000 0.226 352 P C 1.265 178.593 177.300 0.047 0.000 1.146 352 P CA 1.442 64.576 63.100 0.057 0.000 0.773 352 P CB 0.255 31.981 31.700 0.042 0.000 0.772 353 S N -0.840 114.873 115.700 0.022 0.000 2.524 353 S HA 0.078 4.545 4.470 -0.004 0.000 0.216 353 S C 0.929 175.536 174.600 0.012 0.000 0.987 353 S CA -0.178 58.029 58.200 0.011 0.000 0.909 353 S CB -0.148 63.044 63.200 -0.012 0.000 0.781 353 S HN -0.030 nan 8.310 nan 0.000 0.521 354 V N 2.690 122.641 119.914 0.062 0.000 2.572 354 V HA 0.196 4.314 4.120 -0.004 0.000 0.291 354 V C 0.645 176.863 176.094 0.207 0.000 1.039 354 V CA -0.399 61.979 62.300 0.129 0.000 1.055 354 V CB 1.333 33.267 31.823 0.185 0.000 0.969 354 V HN 0.336 nan 8.190 nan 0.000 0.482 355 S N 4.361 120.172 115.700 0.184 0.000 2.579 355 S HA 0.128 4.595 4.470 -0.004 0.000 0.275 355 S C 1.399 176.033 174.600 0.056 0.000 1.345 355 S CA -0.088 58.130 58.200 0.030 0.000 1.031 355 S CB 0.567 63.695 63.200 -0.120 0.000 0.892 355 S HN 0.810 nan 8.310 nan 0.000 0.529 356 R N 2.737 123.163 120.500 -0.123 0.000 2.189 356 R HA 0.353 4.690 4.340 -0.004 0.000 0.223 356 R C 1.069 177.200 176.300 -0.283 0.000 1.092 356 R CA 0.674 56.648 56.100 -0.209 0.000 0.989 356 R CB -0.657 29.468 30.300 -0.291 0.000 0.876 356 R HN 0.817 nan 8.270 nan 0.000 0.457 357 G N -1.079 107.347 108.800 -0.625 0.000 2.369 357 G HA2 0.020 3.977 3.960 -0.004 0.000 0.307 357 G HA3 0.020 3.977 3.960 -0.004 0.000 0.307 357 G C -1.613 172.950 174.900 -0.561 0.000 1.327 357 G CA -0.977 43.574 45.100 -0.915 0.000 0.963 357 G HN 0.146 nan 8.290 nan 0.000 0.590 358 Y N -0.394 119.757 120.300 -0.248 0.000 2.377 358 Y HA 0.441 4.988 4.550 -0.004 0.000 0.330 358 Y C 1.074 176.909 175.900 -0.109 0.000 1.108 358 Y CA -0.773 57.243 58.100 -0.139 0.000 1.308 358 Y CB 1.321 39.757 38.460 -0.040 0.000 1.216 358 Y HN 0.494 nan 8.280 nan 0.000 0.518 359 L N 3.990 125.238 121.223 0.042 0.000 2.534 359 L HA 0.195 4.532 4.340 -0.004 0.000 0.271 359 L C 1.126 178.038 176.870 0.069 0.000 1.178 359 L CA 0.875 55.731 54.840 0.027 0.000 0.907 359 L CB -0.298 41.773 42.059 0.019 0.000 1.164 359 L HN 0.927 nan 8.230 nan 0.000 0.482 360 G N 3.210 112.043 108.800 0.054 0.000 2.166 360 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.260 360 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.260 360 G C 0.375 175.316 174.900 0.069 0.000 0.986 360 G CA 0.475 45.611 45.100 0.059 0.000 0.683 360 G HN 0.615 nan 8.290 nan 0.000 0.527 361 E N -0.087 120.168 120.200 0.091 0.000 3.568 361 E HA 0.189 4.536 4.350 -0.004 0.000 0.213 361 E C -1.395 175.289 176.600 0.139 0.000 1.197 361 E CA -1.268 55.198 56.400 0.110 0.000 1.126 361 E CB 1.289 31.060 29.700 0.118 0.000 1.285 361 E HN 0.326 nan 8.360 nan 0.000 0.418 362 P HA -0.184 nan 4.420 nan 0.000 0.215 362 P C 0.849 178.226 177.300 0.128 0.000 1.157 362 P CA 1.274 64.437 63.100 0.104 0.000 0.868 362 P CB 0.612 32.355 31.700 0.072 0.000 0.788 363 E N -0.194 120.071 120.200 0.108 0.000 2.118 363 E HA -0.144 4.203 4.350 -0.004 0.000 0.195 363 E C 2.080 178.766 176.600 0.144 0.000 0.992 363 E CA 1.066 57.528 56.400 0.105 0.000 0.804 363 E CB -1.184 28.560 29.700 0.073 0.000 0.741 363 E HN 0.205 nan 8.360 nan 0.000 0.458 364 L N 0.171 121.501 121.223 0.179 0.000 2.072 364 L HA -0.081 4.256 4.340 -0.004 0.000 0.205 364 L C 2.227 179.358 176.870 0.435 0.000 1.079 364 L CA 1.631 56.627 54.840 0.260 0.000 0.752 364 L CB -1.078 41.102 42.059 0.201 0.000 0.906 364 L HN 0.084 nan 8.230 nan 0.000 0.436 365 T N -0.901 113.904 114.554 0.418 0.000 2.652 365 T HA -0.274 4.074 4.350 -0.004 0.000 0.267 365 T C 1.779 176.683 174.700 0.340 0.000 1.039 365 T CA 1.583 63.883 62.100 0.334 0.000 1.153 365 T CB -0.276 68.661 68.868 0.115 0.000 0.863 365 T HN 0.406 nan 8.240 nan 0.000 0.428 366 E N 0.984 121.332 120.200 0.246 0.000 2.208 366 E HA -0.264 4.083 4.350 -0.004 0.000 0.202 366 E C 1.965 178.665 176.600 0.167 0.000 1.014 366 E CA 1.339 57.860 56.400 0.201 0.000 0.819 366 E CB -0.003 29.786 29.700 0.149 0.000 0.735 366 E HN 0.466 nan 8.360 nan 0.000 0.469 367 K N -0.757 119.745 120.400 0.170 0.000 2.137 367 K HA 0.026 4.343 4.320 -0.004 0.000 0.202 367 K C 1.974 178.619 176.600 0.076 0.000 1.052 367 K CA 0.921 57.271 56.287 0.104 0.000 0.961 367 K CB 0.142 32.700 32.500 0.097 0.000 0.741 367 K HN 0.105 nan 8.250 nan 0.000 0.452 368 A N 0.548 123.451 122.820 0.139 0.000 2.014 368 A HA 0.183 4.500 4.320 -0.004 0.000 0.210 368 A C 0.363 177.806 177.584 -0.234 0.000 1.188 368 A CA 0.204 52.195 52.037 -0.076 0.000 0.731 368 A CB 0.113 19.101 19.000 -0.021 0.000 0.858 368 A HN 0.060 nan 8.150 nan 0.000 0.464 369 F N 0.088 119.995 119.950 -0.072 0.000 2.422 369 F HA 0.593 5.118 4.527 -0.004 0.000 0.333 369 F C -0.232 175.301 175.800 -0.445 0.000 1.095 369 F CA -1.096 56.675 58.000 -0.382 0.000 1.038 369 F CB 1.302 40.037 39.000 -0.442 0.000 1.156 369 F HN 0.279 nan 8.300 nan 0.000 0.483 370 F N -0.638 118.846 119.950 -0.776 0.000 2.719 370 F HA 0.524 5.048 4.527 -0.004 0.000 0.309 370 F C -1.022 174.562 175.800 -0.359 0.000 1.138 370 F CA -1.336 56.358 58.000 -0.510 0.000 0.943 370 F CB 1.072 39.954 39.000 -0.196 0.000 1.304 370 F HN 0.247 nan 8.300 nan 0.000 0.445 371 S N 1.313 117.166 115.700 0.255 0.000 2.439 371 S HA 0.348 4.816 4.470 -0.004 0.000 0.282 371 S C -1.215 173.616 174.600 0.386 0.000 1.170 371 S CA -0.081 58.325 58.200 0.343 0.000 1.054 371 S CB -0.541 62.907 63.200 0.413 0.000 0.956 371 S HN 0.940 nan 8.310 nan 0.000 0.490 372 H N 3.010 122.153 119.070 0.122 0.000 2.646 372 H HA 0.414 4.967 4.556 -0.004 0.000 0.328 372 H C 0.149 175.541 175.328 0.106 0.000 0.998 372 H CA -0.091 56.065 56.048 0.181 0.000 1.225 372 H CB 0.788 30.637 29.762 0.145 0.000 1.457 372 H HN 0.774 nan 8.280 nan 0.000 0.505 373 E N 3.463 123.432 120.200 -0.386 0.000 2.883 373 E HA -0.210 4.137 4.350 -0.004 0.000 0.271 373 E C 1.082 177.631 176.600 -0.085 0.000 1.049 373 E CA 1.804 58.011 56.400 -0.321 0.000 0.817 373 E CB -1.412 27.986 29.700 -0.503 0.000 1.407 373 E HN 1.230 nan 8.360 nan 0.000 0.434 374 G N -1.025 107.777 108.800 0.004 0.000 2.175 374 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.244 374 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.244 374 G C -0.075 174.882 174.900 0.096 0.000 0.982 374 G CA 0.351 45.483 45.100 0.053 0.000 0.641 374 G HN 0.586 nan 8.290 nan 0.000 0.527 375 Q N -0.743 119.133 119.800 0.125 0.000 2.340 375 Q HA 0.486 4.823 4.340 -0.004 0.000 0.268 375 Q C -0.029 176.112 176.000 0.235 0.000 1.031 375 Q CA -1.415 54.489 55.803 0.167 0.000 0.804 375 Q CB 1.838 30.663 28.738 0.144 0.000 1.286 375 Q HN 0.342 nan 8.270 nan 0.000 0.448 376 W N 2.218 123.514 121.300 -0.007 0.000 2.385 376 W HA 0.254 4.912 4.660 -0.003 0.000 0.336 376 W C -0.836 175.645 176.519 -0.064 0.000 1.351 376 W CA 0.230 57.564 57.345 -0.020 0.000 1.295 376 W CB 0.716 30.180 29.460 0.006 0.000 1.239 376 W HN 0.829 nan 8.180 nan 0.000 0.565 377 A N 5.694 128.188 122.820 -0.543 0.000 2.485 377 A HA 0.667 4.984 4.320 -0.004 0.000 0.292 377 A C -2.320 174.791 177.584 -0.788 0.000 1.147 377 A CA -0.591 51.073 52.037 -0.622 0.000 0.750 377 A CB 2.041 20.548 19.000 -0.822 0.000 1.331 377 A HN 0.620 nan 8.150 nan 0.000 0.419 378 Y N 0.382 120.255 120.300 -0.713 0.000 2.421 378 Y HA 0.562 5.110 4.550 -0.004 0.000 0.339 378 Y C -0.264 175.384 175.900 -0.420 0.000 0.996 378 Y CA -0.636 56.990 58.100 -0.789 0.000 1.046 378 Y CB 1.618 39.554 38.460 -0.874 0.000 1.226 378 Y HN 0.687 nan 8.280 nan 0.000 0.445 379 R N 3.909 123.860 120.500 -0.914 0.000 2.220 379 R HA 0.143 4.480 4.340 -0.004 0.000 0.340 379 R C 1.099 176.857 176.300 -0.904 0.000 1.076 379 R CA 0.559 56.306 56.100 -0.587 0.000 0.920 379 R CB 0.718 30.809 30.300 -0.349 0.000 1.062 379 R HN 0.952 nan 8.270 nan 0.000 0.469 380 T N -0.366 113.954 114.554 -0.390 0.000 2.833 380 T HA -0.086 4.262 4.350 -0.004 0.000 0.269 380 T C 1.582 176.253 174.700 -0.047 0.000 1.054 380 T CA 1.160 63.214 62.100 -0.077 0.000 1.135 380 T CB -0.043 68.930 68.868 0.175 0.000 0.869 380 T HN 0.795 nan 8.240 nan 0.000 0.466 381 G N 1.018 109.766 108.800 -0.088 0.000 2.195 381 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.246 381 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.246 381 G C -0.253 174.651 174.900 0.006 0.000 0.984 381 G CA 0.120 45.192 45.100 -0.047 0.000 0.633 381 G HN 0.626 nan 8.290 nan 0.000 0.525 382 D N 0.898 121.326 120.400 0.047 0.000 2.283 382 D HA 0.608 5.245 4.640 -0.004 0.000 0.248 382 D C 0.503 176.811 176.300 0.013 0.000 1.072 382 D CA 0.670 54.702 54.000 0.054 0.000 0.929 382 D CB 1.615 42.480 40.800 0.108 0.000 1.182 382 D HN 0.579 nan 8.370 nan 0.000 0.433 383 A N 0.685 123.508 122.820 0.005 0.000 2.305 383 A HA 0.737 5.054 4.320 -0.004 0.000 0.322 383 A C 0.234 177.819 177.584 0.001 0.000 1.187 383 A CA -0.186 51.857 52.037 0.011 0.000 0.825 383 A CB 1.486 20.499 19.000 0.022 0.000 1.164 383 A HN 0.603 nan 8.150 nan 0.000 0.498 384 G N -0.050 108.766 108.800 0.026 0.000 2.554 384 G HA2 0.759 4.716 3.960 -0.004 0.000 0.306 384 G HA3 0.759 4.716 3.960 -0.004 0.000 0.306 384 G C -1.164 173.817 174.900 0.135 0.000 1.320 384 G CA 0.007 45.104 45.100 -0.005 0.000 0.800 384 G HN 1.751 nan 8.290 nan 0.000 0.481 385 F N -1.841 118.126 119.950 0.029 0.000 2.713 385 F HA 0.801 5.325 4.527 -0.004 0.000 0.311 385 F C -1.512 174.343 175.800 0.092 0.000 1.141 385 F CA -1.607 56.418 58.000 0.041 0.000 0.939 385 F CB 1.177 40.185 39.000 0.014 0.000 1.325 385 F HN 0.454 nan 8.300 nan 0.000 0.453 386 I N 2.792 123.528 120.570 0.277 0.000 2.362 386 I HA 0.395 4.562 4.170 -0.004 0.000 0.289 386 I C -0.908 175.410 176.117 0.336 0.000 0.994 386 I CA -0.695 60.715 61.300 0.183 0.000 1.158 386 I CB 1.692 39.752 38.000 0.098 0.000 1.315 386 I HN 0.480 nan 8.210 nan 0.000 0.451 387 Q N 5.497 125.525 119.800 0.380 0.000 2.310 387 Q HA 0.167 4.504 4.340 -0.004 0.000 0.270 387 Q C -0.364 175.798 176.000 0.270 0.000 1.025 387 Q CA -0.236 55.785 55.803 0.364 0.000 0.772 387 Q CB 2.143 31.156 28.738 0.460 0.000 1.253 387 Q HN 0.697 nan 8.270 nan 0.000 0.450 388 D N 2.067 122.588 120.400 0.201 0.000 2.800 388 D HA -0.223 4.414 4.640 -0.004 0.000 0.232 388 D C 0.718 177.153 176.300 0.225 0.000 1.137 388 D CA 1.513 55.630 54.000 0.195 0.000 0.718 388 D CB -0.596 40.328 40.800 0.208 0.000 1.084 388 D HN 1.073 nan 8.370 nan 0.000 0.432 389 G N -0.125 108.783 108.800 0.180 0.000 2.234 389 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.260 389 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.260 389 G C 0.134 174.999 174.900 -0.058 0.000 0.987 389 G CA 1.004 46.227 45.100 0.204 0.000 0.625 389 G HN 0.762 nan 8.290 nan 0.000 0.532 390 Q N 0.247 119.836 119.800 -0.353 0.000 2.293 390 Q HA 0.739 5.076 4.340 -0.004 0.000 0.261 390 Q C -0.260 175.433 176.000 -0.512 0.000 0.960 390 Q CA -1.278 54.036 55.803 -0.815 0.000 0.882 390 Q CB 1.786 29.725 28.738 -1.332 0.000 1.275 390 Q HN 0.211 nan 8.270 nan 0.000 0.445 391 I N 2.620 122.899 120.570 -0.485 0.000 2.648 391 I HA 0.089 4.256 4.170 -0.004 0.000 0.284 391 I C -0.531 175.196 176.117 -0.650 0.000 1.153 391 I CA 0.570 61.622 61.300 -0.413 0.000 1.426 391 I CB -0.086 37.732 38.000 -0.304 0.000 1.381 391 I HN 0.519 nan 8.210 nan 0.000 0.571 392 F N 4.953 124.500 119.950 -0.671 0.000 2.482 392 F HA 0.448 4.973 4.527 -0.004 0.000 0.331 392 F C -0.005 175.418 175.800 -0.628 0.000 1.115 392 F CA -0.464 57.099 58.000 -0.728 0.000 0.955 392 F CB 1.609 39.873 39.000 -1.226 0.000 1.136 392 F HN 0.361 nan 8.300 nan 0.000 0.452 393 C N 4.960 124.086 119.300 -0.290 0.000 2.281 393 C HA 0.648 5.105 4.460 -0.004 0.000 0.325 393 C C -0.973 173.955 174.990 -0.103 0.000 1.282 393 C CA -0.320 58.531 59.018 -0.279 0.000 1.640 393 C CB -0.161 27.321 27.740 -0.431 0.000 2.288 393 C HN 0.876 nan 8.230 nan 0.000 0.507 394 Q N 5.477 125.246 119.800 -0.051 0.000 2.295 394 Q HA 0.568 4.905 4.340 -0.004 0.000 0.259 394 Q C 0.029 176.043 176.000 0.022 0.000 0.966 394 Q CA -0.071 55.743 55.803 0.017 0.000 0.763 394 Q CB 1.280 30.064 28.738 0.077 0.000 1.283 394 Q HN 1.381 nan 8.270 nan 0.000 0.445 395 G N 2.574 111.389 108.800 0.025 0.000 2.953 395 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.421 395 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.421 395 G C -0.776 174.142 174.900 0.030 0.000 1.531 395 G CA -0.446 44.672 45.100 0.031 0.000 0.971 395 G HN 0.728 nan 8.290 nan 0.000 0.558 396 R N -0.423 120.096 120.500 0.033 0.000 2.758 396 R HA 0.608 4.945 4.340 -0.004 0.000 0.265 396 R C 1.242 177.535 176.300 -0.011 0.000 1.016 396 R CA -0.889 55.224 56.100 0.023 0.000 1.040 396 R CB 0.999 31.323 30.300 0.041 0.000 1.152 396 R HN 0.383 nan 8.270 nan 0.000 0.503 397 L N -0.005 121.192 121.223 -0.042 0.000 2.354 397 L HA 0.033 4.370 4.340 -0.004 0.000 0.212 397 L C 0.602 177.361 176.870 -0.186 0.000 1.091 397 L CA 0.463 55.250 54.840 -0.088 0.000 0.828 397 L CB -0.362 41.648 42.059 -0.082 0.000 0.973 397 L HN 0.679 nan 8.230 nan 0.000 0.461 398 D N -1.041 119.245 120.400 -0.190 0.000 2.570 398 D HA 0.111 4.748 4.640 -0.004 0.000 0.266 398 D C 0.355 176.474 176.300 -0.303 0.000 1.182 398 D CA -0.449 53.329 54.000 -0.370 0.000 1.088 398 D CB -0.056 40.620 40.800 -0.206 0.000 1.186 398 D HN -0.028 nan 8.370 nan 0.000 0.618 399 F N -0.864 119.109 119.950 0.037 0.000 2.645 399 F HA 0.174 4.698 4.527 -0.004 0.000 0.300 399 F C 1.084 176.917 175.800 0.055 0.000 1.115 399 F CA -0.678 57.346 58.000 0.040 0.000 1.355 399 F CB 0.291 39.313 39.000 0.036 0.000 1.026 399 F HN 0.148 nan 8.300 nan 0.000 0.536 400 Q N 2.852 122.766 119.800 0.190 0.000 2.259 400 Q HA 0.511 4.848 4.340 -0.004 0.000 0.249 400 Q C -0.355 175.735 176.000 0.150 0.000 0.914 400 Q CA -0.408 55.494 55.803 0.164 0.000 0.904 400 Q CB 1.329 30.149 28.738 0.137 0.000 1.213 400 Q HN 0.569 nan 8.270 nan 0.000 0.428 401 I N -0.782 119.877 120.570 0.148 0.000 3.322 401 I HA 0.647 4.815 4.170 -0.004 0.000 0.313 401 I C -1.445 174.750 176.117 0.129 0.000 1.129 401 I CA -1.240 60.135 61.300 0.126 0.000 0.963 401 I CB 2.347 40.413 38.000 0.110 0.000 1.273 401 I HN 0.323 nan 8.210 nan 0.000 0.473 402 K N 2.622 123.087 120.400 0.108 0.000 2.545 402 K HA 0.529 4.847 4.320 -0.004 0.000 0.252 402 K C -1.855 174.805 176.600 0.100 0.000 0.948 402 K CA -0.484 55.866 56.287 0.104 0.000 0.827 402 K CB 2.188 34.739 32.500 0.084 0.000 1.128 402 K HN 0.619 nan 8.250 nan 0.000 0.429 403 L N 4.075 125.371 121.223 0.122 0.000 2.345 403 L HA 0.339 4.676 4.340 -0.004 0.000 0.274 403 L C -0.025 176.953 176.870 0.180 0.000 0.999 403 L CA 0.382 55.272 54.840 0.083 0.000 0.849 403 L CB -0.218 41.855 42.059 0.025 0.000 1.220 403 L HN 0.809 nan 8.230 nan 0.000 0.422 404 H N 3.753 122.884 119.070 0.101 0.000 2.862 404 H HA -0.187 4.366 4.556 -0.004 0.000 0.290 404 H C 1.221 176.473 175.328 -0.128 0.000 1.211 404 H CA 0.454 56.536 56.048 0.056 0.000 1.140 404 H CB -1.122 28.748 29.762 0.180 0.000 1.341 404 H HN 1.129 nan 8.280 nan 0.000 0.392 405 G N -1.029 107.764 108.800 -0.012 0.000 2.179 405 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.260 405 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.260 405 G C -0.090 174.608 174.900 -0.337 0.000 0.977 405 G CA 0.434 45.425 45.100 -0.181 0.000 0.641 405 G HN 0.551 nan 8.290 nan 0.000 0.533 406 Y N 0.808 121.009 120.300 -0.166 0.000 2.336 406 Y HA 0.512 5.060 4.550 -0.004 0.000 0.335 406 Y C 1.083 176.949 175.900 -0.056 0.000 1.046 406 Y CA -0.587 57.330 58.100 -0.305 0.000 1.198 406 Y CB 0.823 38.906 38.460 -0.629 0.000 1.182 406 Y HN 0.234 nan 8.280 nan 0.000 0.502 407 R N 6.150 126.764 120.500 0.190 0.000 2.265 407 R HA 0.543 4.881 4.340 -0.004 0.000 0.314 407 R C -0.861 175.628 176.300 0.316 0.000 1.053 407 R CA -0.264 55.974 56.100 0.230 0.000 0.931 407 R CB 0.366 30.797 30.300 0.218 0.000 1.024 407 R HN 0.910 nan 8.270 nan 0.000 0.457 408 M N 1.374 121.131 119.600 0.262 0.000 2.603 408 M HA 0.432 4.909 4.480 -0.004 0.000 0.275 408 M C -1.639 174.780 176.300 0.198 0.000 1.226 408 M CA -1.016 54.440 55.300 0.259 0.000 0.870 408 M CB 2.452 35.224 32.600 0.286 0.000 1.716 408 M HN 0.334 nan 8.290 nan 0.000 0.482 409 E N 2.465 122.774 120.200 0.182 0.000 2.109 409 E HA 0.353 4.700 4.350 -0.004 0.000 0.278 409 E C 0.535 177.228 176.600 0.155 0.000 0.954 409 E CA -0.284 56.216 56.400 0.165 0.000 0.779 409 E CB 2.166 31.952 29.700 0.143 0.000 1.093 409 E HN 0.797 nan 8.360 nan 0.000 0.401 410 L N 1.920 123.233 121.223 0.149 0.000 2.129 410 L HA -0.241 4.096 4.340 -0.004 0.000 0.212 410 L C 1.805 178.723 176.870 0.080 0.000 1.087 410 L CA 1.473 56.369 54.840 0.093 0.000 0.757 410 L CB -0.114 41.971 42.059 0.043 0.000 0.896 410 L HN 0.501 nan 8.230 nan 0.000 0.434 411 E N -0.513 119.757 120.200 0.116 0.000 2.274 411 E HA -0.226 4.121 4.350 -0.004 0.000 0.194 411 E C 1.941 178.623 176.600 0.137 0.000 0.996 411 E CA 0.724 57.191 56.400 0.112 0.000 0.840 411 E CB 0.107 29.892 29.700 0.141 0.000 0.772 411 E HN 0.500 nan 8.360 nan 0.000 0.491 412 E N 1.091 121.379 120.200 0.147 0.000 2.158 412 E HA -0.125 4.222 4.350 -0.004 0.000 0.191 412 E C 1.927 178.717 176.600 0.318 0.000 0.982 412 E CA 0.575 57.086 56.400 0.184 0.000 0.823 412 E CB 0.084 29.893 29.700 0.183 0.000 0.766 412 E HN 0.212 nan 8.360 nan 0.000 0.468 413 I N 1.137 121.851 120.570 0.239 0.000 2.202 413 I HA -0.208 3.959 4.170 -0.004 0.000 0.242 413 I C 2.147 178.362 176.117 0.164 0.000 1.091 413 I CA 1.254 62.685 61.300 0.217 0.000 1.368 413 I CB -0.379 37.690 38.000 0.116 0.000 1.058 413 I HN 0.143 nan 8.210 nan 0.000 0.410 414 E N 0.763 121.024 120.200 0.102 0.000 2.110 414 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 414 E C 2.058 178.691 176.600 0.055 0.000 0.988 414 E CA 1.318 57.744 56.400 0.044 0.000 0.804 414 E CB -0.263 29.444 29.700 0.011 0.000 0.745 414 E HN 0.431 nan 8.360 nan 0.000 0.458 415 F N 1.896 121.825 119.950 -0.035 0.000 2.069 415 F HA -0.244 4.281 4.527 -0.004 0.000 0.298 415 F C 2.322 178.053 175.800 -0.116 0.000 1.113 415 F CA 1.791 59.727 58.000 -0.106 0.000 1.214 415 F CB -0.216 38.665 39.000 -0.198 0.000 0.978 415 F HN 0.039 nan 8.300 nan 0.000 0.474 416 H N -0.465 118.626 119.070 0.036 0.000 2.353 416 H HA -0.108 4.445 4.556 -0.004 0.000 0.300 416 H C 2.562 177.835 175.328 -0.092 0.000 1.090 416 H CA 1.901 57.919 56.048 -0.050 0.000 1.327 416 H CB -0.758 29.062 29.762 0.098 0.000 1.383 416 H HN 0.253 nan 8.280 nan 0.000 0.508 417 V N 1.026 120.988 119.914 0.080 0.000 2.343 417 V HA -0.232 3.885 4.120 -0.004 0.000 0.247 417 V C 2.607 178.688 176.094 -0.021 0.000 1.051 417 V CA 1.900 64.231 62.300 0.052 0.000 1.036 417 V CB -0.488 31.352 31.823 0.028 0.000 0.654 417 V HN 0.296 nan 8.190 nan 0.000 0.451 418 R N -0.271 120.170 120.500 -0.098 0.000 2.189 418 R HA -0.111 4.226 4.340 -0.004 0.000 0.218 418 R C 2.055 178.233 176.300 -0.204 0.000 1.074 418 R CA 0.792 56.813 56.100 -0.131 0.000 0.991 418 R CB -0.041 30.174 30.300 -0.142 0.000 0.883 418 R HN 0.431 nan 8.270 nan 0.000 0.457 419 Q N 0.302 119.918 119.800 -0.308 0.000 2.482 419 Q HA 0.030 4.367 4.340 -0.004 0.000 0.209 419 Q C 0.413 176.313 176.000 -0.165 0.000 0.961 419 Q CA 0.343 55.954 55.803 -0.320 0.000 0.945 419 Q CB 0.327 28.802 28.738 -0.439 0.000 1.012 419 Q HN 0.124 nan 8.270 nan 0.000 0.515 420 S N 0.354 115.987 115.700 -0.112 0.000 2.601 420 S HA 0.049 4.517 4.470 -0.004 0.000 0.271 420 S C 1.334 175.849 174.600 -0.141 0.000 1.305 420 S CA -0.360 57.773 58.200 -0.111 0.000 1.022 420 S CB 1.069 64.248 63.200 -0.036 0.000 0.940 420 S HN 0.324 nan 8.310 nan 0.000 0.525 421 Q N 2.630 122.270 119.800 -0.268 0.000 2.123 421 Q HA -0.119 4.218 4.340 -0.004 0.000 0.199 421 Q C 1.261 177.188 176.000 -0.120 0.000 0.966 421 Q CA 1.555 57.214 55.803 -0.240 0.000 0.845 421 Q CB -0.586 27.935 28.738 -0.363 0.000 0.907 421 Q HN 0.929 nan 8.270 nan 0.000 0.439 422 Y N 1.074 121.370 120.300 -0.006 0.000 2.497 422 Y HA 0.053 4.601 4.550 -0.004 0.000 0.292 422 Y C 0.648 176.535 175.900 -0.022 0.000 1.137 422 Y CA -0.475 57.596 58.100 -0.048 0.000 1.285 422 Y CB 0.534 38.889 38.460 -0.176 0.000 0.991 422 Y HN -0.074 nan 8.280 nan 0.000 0.556 423 V N 0.919 120.903 119.914 0.116 0.000 2.532 423 V HA 0.240 4.357 4.120 -0.004 0.000 0.295 423 V C 0.662 176.786 176.094 0.050 0.000 1.041 423 V CA -0.634 61.721 62.300 0.092 0.000 0.926 423 V CB 1.930 33.798 31.823 0.074 0.000 0.992 423 V HN 0.158 nan 8.190 nan 0.000 0.457 424 R N 2.172 122.707 120.500 0.058 0.000 2.221 424 R HA 0.330 4.667 4.340 -0.004 0.000 0.195 424 R C 0.673 176.988 176.300 0.024 0.000 0.956 424 R CA 0.635 56.758 56.100 0.039 0.000 1.064 424 R CB 0.622 30.956 30.300 0.056 0.000 1.049 424 R HN 0.699 nan 8.270 nan 0.000 0.534 425 S N -0.982 114.736 115.700 0.030 0.000 2.550 425 S HA 0.782 5.249 4.470 -0.004 0.000 0.270 425 S C -2.010 172.587 174.600 -0.005 0.000 1.145 425 S CA -0.220 57.986 58.200 0.011 0.000 0.852 425 S CB 2.034 65.248 63.200 0.024 0.000 1.119 425 S HN 0.351 nan 8.310 nan 0.000 0.465 426 A N 1.952 124.753 122.820 -0.031 0.000 2.577 426 A HA 0.734 5.051 4.320 -0.004 0.000 0.297 426 A C -1.847 175.688 177.584 -0.082 0.000 1.060 426 A CA -0.493 51.505 52.037 -0.066 0.000 0.697 426 A CB 1.444 20.404 19.000 -0.068 0.000 1.281 426 A HN 1.057 nan 8.150 nan 0.000 0.402 427 V N 1.538 121.382 119.914 -0.116 0.000 2.686 427 V HA 0.521 4.638 4.120 -0.004 0.000 0.306 427 V C -0.634 175.369 176.094 -0.151 0.000 1.065 427 V CA -0.625 61.600 62.300 -0.126 0.000 0.894 427 V CB 1.931 33.681 31.823 -0.121 0.000 1.004 427 V HN 0.818 nan 8.190 nan 0.000 0.424 428 V N 5.703 125.533 119.914 -0.141 0.000 2.370 428 V HA 0.483 4.600 4.120 -0.004 0.000 0.279 428 V C -0.243 175.783 176.094 -0.113 0.000 1.029 428 V CA -0.480 61.740 62.300 -0.133 0.000 0.870 428 V CB 1.558 33.325 31.823 -0.094 0.000 0.984 428 V HN 0.568 nan 8.190 nan 0.000 0.451 429 I N 7.799 128.310 120.570 -0.098 0.000 2.336 429 I HA 0.408 4.576 4.170 -0.004 0.000 0.292 429 I C -2.309 173.783 176.117 -0.042 0.000 0.991 429 I CA -2.701 58.558 61.300 -0.069 0.000 1.227 429 I CB 1.948 39.914 38.000 -0.058 0.000 1.366 429 I HN 0.402 nan 8.210 nan 0.000 0.466 430 P HA 0.110 nan 4.420 nan 0.000 0.293 430 P C -0.993 176.270 177.300 -0.061 0.000 1.313 430 P CA -0.412 62.664 63.100 -0.040 0.000 0.787 430 P CB 0.625 32.314 31.700 -0.018 0.000 0.910 431 Y N 5.150 125.264 120.300 -0.311 0.000 2.585 431 Y HA 0.139 4.686 4.550 -0.004 0.000 0.354 431 Y C 0.382 176.118 175.900 -0.274 0.000 1.024 431 Y CA -0.111 57.755 58.100 -0.389 0.000 1.321 431 Y CB 0.370 38.313 38.460 -0.862 0.000 1.151 431 Y HN 0.355 nan 8.280 nan 0.000 0.525 432 Q N 7.689 127.181 119.800 -0.513 0.000 3.122 432 Q HA 0.302 4.640 4.340 -0.004 0.000 0.282 432 Q C -2.434 173.311 176.000 -0.424 0.000 0.947 432 Q CA -1.878 53.670 55.803 -0.424 0.000 0.812 432 Q CB 1.255 29.881 28.738 -0.187 0.000 1.333 432 Q HN 0.383 nan 8.270 nan 0.000 0.430 433 P HA -0.259 nan 4.420 nan 0.000 0.213 433 P C 0.761 177.953 177.300 -0.179 0.000 1.170 433 P CA 1.768 64.653 63.100 -0.358 0.000 0.902 433 P CB 0.348 31.838 31.700 -0.350 0.000 0.789 434 N N -0.331 118.273 118.700 -0.161 0.000 2.085 434 N HA -0.043 4.695 4.740 -0.004 0.000 0.191 434 N C 1.643 177.108 175.510 -0.075 0.000 1.058 434 N CA 2.815 55.812 53.050 -0.087 0.000 0.849 434 N CB -0.745 37.702 38.487 -0.065 0.000 1.038 434 N HN 0.247 nan 8.380 nan 0.000 0.434 435 G N -2.429 106.323 108.800 -0.079 0.000 4.094 435 G HA2 0.035 3.992 3.960 -0.004 0.000 0.177 435 G HA3 0.035 3.992 3.960 -0.004 0.000 0.177 435 G C -0.558 174.313 174.900 -0.048 0.000 1.135 435 G CA 0.128 45.197 45.100 -0.052 0.000 0.922 435 G HN 0.349 nan 8.290 nan 0.000 0.533 436 T N 2.586 117.113 114.554 -0.044 0.000 2.853 436 T HA 0.427 4.775 4.350 -0.004 0.000 0.298 436 T C 0.407 175.081 174.700 -0.043 0.000 0.978 436 T CA -0.043 62.047 62.100 -0.017 0.000 1.152 436 T CB 2.156 71.025 68.868 0.001 0.000 0.914 436 T HN 0.137 nan 8.240 nan 0.000 0.539 437 V N 4.519 124.425 119.914 -0.013 0.000 2.521 437 V HA 0.064 4.181 4.120 -0.004 0.000 0.286 437 V C 1.318 177.423 176.094 0.020 0.000 1.034 437 V CA 0.183 62.457 62.300 -0.044 0.000 1.045 437 V CB 0.582 32.398 31.823 -0.012 0.000 0.974 437 V HN 0.934 nan 8.190 nan 0.000 0.480 438 E N 3.717 123.905 120.200 -0.019 0.000 2.216 438 E HA 0.150 4.497 4.350 -0.004 0.000 0.192 438 E C -0.409 176.364 176.600 0.289 0.000 0.973 438 E CA 0.671 57.189 56.400 0.196 0.000 0.851 438 E CB 0.587 30.440 29.700 0.255 0.000 0.804 438 E HN 0.854 nan 8.360 nan 0.000 0.477 439 Y N -2.127 118.255 120.300 0.136 0.000 2.779 439 Y HA 0.475 5.022 4.550 -0.004 0.000 0.340 439 Y C -1.640 174.312 175.900 0.087 0.000 1.252 439 Y CA -1.397 56.752 58.100 0.082 0.000 1.072 439 Y CB 0.699 39.222 38.460 0.105 0.000 1.343 439 Y HN -0.310 nan 8.280 nan 0.000 0.450 440 L N 2.490 123.865 121.223 0.253 0.000 2.330 440 L HA 0.708 5.046 4.340 -0.004 0.000 0.271 440 L C -0.760 176.206 176.870 0.160 0.000 1.013 440 L CA -1.024 53.888 54.840 0.120 0.000 0.816 440 L CB 2.050 44.147 42.059 0.062 0.000 1.287 440 L HN 0.602 nan 8.230 nan 0.000 0.435 441 I N 1.321 121.910 120.570 0.032 0.000 2.509 441 I HA 0.552 4.720 4.170 -0.004 0.000 0.293 441 I C -0.304 175.700 176.117 -0.189 0.000 1.020 441 I CA -0.570 60.710 61.300 -0.034 0.000 1.088 441 I CB 2.174 40.168 38.000 -0.009 0.000 1.267 441 I HN 0.617 nan 8.210 nan 0.000 0.430 442 A N 5.003 127.595 122.820 -0.380 0.000 2.267 442 A HA 0.802 5.120 4.320 -0.004 0.000 0.315 442 A C -0.186 177.129 177.584 -0.448 0.000 1.297 442 A CA -0.530 51.194 52.037 -0.521 0.000 0.865 442 A CB 0.795 19.174 19.000 -1.035 0.000 1.165 442 A HN 0.761 nan 8.150 nan 0.000 0.513 443 A N 3.589 126.236 122.820 -0.289 0.000 2.302 443 A HA 0.659 4.976 4.320 -0.004 0.000 0.295 443 A C -0.260 177.197 177.584 -0.212 0.000 1.235 443 A CA -0.089 51.811 52.037 -0.228 0.000 0.876 443 A CB -0.279 18.632 19.000 -0.148 0.000 1.133 443 A HN 0.749 nan 8.150 nan 0.000 0.533 444 I N 2.764 123.194 120.570 -0.233 0.000 2.465 444 I HA 0.288 4.455 4.170 -0.004 0.000 0.291 444 I C -0.617 175.542 176.117 0.070 0.000 1.014 444 I CA -0.866 60.374 61.300 -0.101 0.000 1.093 444 I CB 2.305 40.236 38.000 -0.115 0.000 1.267 444 I HN 0.256 nan 8.210 nan 0.000 0.431 445 V N 8.216 128.182 119.914 0.087 0.000 2.288 445 V HA 0.234 4.351 4.120 -0.004 0.000 0.266 445 V C -1.821 174.362 176.094 0.148 0.000 1.048 445 V CA -1.527 60.849 62.300 0.126 0.000 0.842 445 V CB 0.531 32.410 31.823 0.093 0.000 1.064 445 V HN 0.571 nan 8.190 nan 0.000 0.472 446 P HA 0.146 nan 4.420 nan 0.000 0.271 446 P C -0.456 176.926 177.300 0.136 0.000 1.244 446 P CA -0.172 63.028 63.100 0.167 0.000 0.793 446 P CB 1.234 33.007 31.700 0.122 0.000 0.984 447 E N 0.528 120.818 120.200 0.150 0.000 2.183 447 E HA 0.175 4.522 4.350 -0.004 0.000 0.271 447 E C -0.232 176.506 176.600 0.230 0.000 0.919 447 E CA -0.670 55.824 56.400 0.156 0.000 0.781 447 E CB 1.131 30.921 29.700 0.150 0.000 1.140 447 E HN 0.411 nan 8.360 nan 0.000 0.402 448 E N 3.657 123.952 120.200 0.158 0.000 2.606 448 E HA -0.085 4.263 4.350 -0.004 0.000 0.248 448 E C 0.542 177.250 176.600 0.179 0.000 1.005 448 E CA 0.581 57.049 56.400 0.115 0.000 0.946 448 E CB 0.139 29.863 29.700 0.040 0.000 0.928 448 E HN 0.458 nan 8.360 nan 0.000 0.494 449 H N 1.785 120.894 119.070 0.065 0.000 3.678 449 H HA 0.397 4.951 4.556 -0.004 0.000 0.241 449 H C 0.233 175.629 175.328 0.114 0.000 1.605 449 H CA -0.603 55.526 56.048 0.136 0.000 1.577 449 H CB 0.775 30.606 29.762 0.116 0.000 0.844 449 H HN 0.351 nan 8.280 nan 0.000 0.817 450 E N -0.600 119.707 120.200 0.179 0.000 2.703 450 E HA 0.173 4.520 4.350 -0.004 0.000 0.214 450 E C -0.410 176.222 176.600 0.053 0.000 0.944 450 E CA -0.295 56.109 56.400 0.007 0.000 1.299 450 E CB 0.319 30.017 29.700 -0.002 0.000 1.189 450 E HN 0.146 nan 8.360 nan 0.000 0.597 451 F N 2.190 122.185 119.950 0.074 0.000 2.587 451 F HA -0.028 4.497 4.527 -0.004 0.000 0.319 451 F C 2.022 177.781 175.800 -0.070 0.000 1.253 451 F CA 0.570 58.584 58.000 0.022 0.000 1.345 451 F CB 0.618 39.638 39.000 0.033 0.000 1.172 451 F HN -0.178 nan 8.300 nan 0.000 0.588 452 E N 0.654 120.898 120.200 0.072 0.000 2.275 452 E HA 0.121 4.468 4.350 -0.004 0.000 0.239 452 E C 0.539 177.089 176.600 -0.085 0.000 0.897 452 E CA 0.213 56.589 56.400 -0.041 0.000 1.044 452 E CB -0.428 29.219 29.700 -0.089 0.000 1.416 452 E HN 0.415 nan 8.360 nan 0.000 0.513 453 K N 1.079 121.353 120.400 -0.210 0.000 2.202 453 K HA 0.062 4.380 4.320 -0.004 0.000 0.238 453 K C 1.543 177.969 176.600 -0.289 0.000 1.070 453 K CA 0.072 56.161 56.287 -0.329 0.000 0.859 453 K CB 0.506 32.578 32.500 -0.714 0.000 1.140 453 K HN 0.122 nan 8.250 nan 0.000 0.515 454 E N 0.363 120.400 120.200 -0.272 0.000 2.102 454 E HA -0.072 4.276 4.350 -0.004 0.000 0.190 454 E C 1.596 178.131 176.600 -0.107 0.000 0.971 454 E CA 0.672 56.972 56.400 -0.167 0.000 0.821 454 E CB -0.008 29.680 29.700 -0.020 0.000 0.777 454 E HN 0.537 nan 8.360 nan 0.000 0.460 455 F N 1.281 121.230 119.950 -0.002 0.000 2.664 455 F HA -0.010 4.514 4.527 -0.004 0.000 0.297 455 F C 1.678 177.460 175.800 -0.030 0.000 1.164 455 F CA 0.386 58.373 58.000 -0.021 0.000 1.472 455 F CB -0.296 38.698 39.000 -0.010 0.000 1.108 455 F HN -0.128 nan 8.300 nan 0.000 0.596 456 Q N 0.784 120.503 119.800 -0.136 0.000 2.036 456 Q HA -0.022 4.316 4.340 -0.004 0.000 0.195 456 Q C 2.359 178.292 176.000 -0.112 0.000 0.971 456 Q CA 1.217 57.054 55.803 0.057 0.000 0.826 456 Q CB -1.009 27.800 28.738 0.117 0.000 0.896 456 Q HN 0.555 nan 8.270 nan 0.000 0.449 457 L N 1.098 121.995 121.223 -0.543 0.000 2.131 457 L HA -0.092 4.246 4.340 -0.004 0.000 0.210 457 L C 2.020 178.592 176.870 -0.497 0.000 1.092 457 L CA 1.833 56.020 54.840 -1.088 0.000 0.759 457 L CB -0.767 40.621 42.059 -1.118 0.000 0.903 457 L HN 0.136 nan 8.230 nan 0.000 0.435 458 T N -1.683 112.749 114.554 -0.203 0.000 2.904 458 T HA -0.110 4.238 4.350 -0.004 0.000 0.267 458 T C 2.049 176.579 174.700 -0.282 0.000 1.059 458 T CA 1.426 63.417 62.100 -0.183 0.000 1.137 458 T CB -0.119 68.715 68.868 -0.057 0.000 0.879 458 T HN 0.356 nan 8.240 nan 0.000 0.467 459 S N 0.470 116.107 115.700 -0.104 0.000 2.395 459 S HA 0.134 4.602 4.470 -0.004 0.000 0.225 459 S C 2.427 177.017 174.600 -0.017 0.000 1.027 459 S CA 0.795 58.969 58.200 -0.042 0.000 0.965 459 S CB -0.338 62.920 63.200 0.097 0.000 0.812 459 S HN 0.522 nan 8.310 nan 0.000 0.482 460 A N 1.457 124.281 122.820 0.008 0.000 1.933 460 A HA -0.038 4.280 4.320 -0.004 0.000 0.218 460 A C 1.978 179.639 177.584 0.129 0.000 1.175 460 A CA 1.298 53.416 52.037 0.135 0.000 0.628 460 A CB -0.668 18.434 19.000 0.169 0.000 0.814 460 A HN 0.574 nan 8.150 nan 0.000 0.444 461 I N -0.661 119.928 120.570 0.031 0.000 2.163 461 I HA -0.249 3.919 4.170 -0.004 0.000 0.240 461 I C 2.471 178.596 176.117 0.013 0.000 1.081 461 I CA 1.519 62.862 61.300 0.072 0.000 1.353 461 I CB -0.381 37.678 38.000 0.098 0.000 1.054 461 I HN 0.264 nan 8.210 nan 0.000 0.407 462 K N 0.650 120.971 120.400 -0.131 0.000 2.063 462 K HA -0.202 4.115 4.320 -0.004 0.000 0.208 462 K C 2.229 178.813 176.600 -0.027 0.000 1.048 462 K CA 1.040 57.267 56.287 -0.100 0.000 0.928 462 K CB -0.182 32.190 32.500 -0.213 0.000 0.713 462 K HN 0.077 nan 8.250 nan 0.000 0.442 463 K N 1.763 122.155 120.400 -0.013 0.000 2.113 463 K HA -0.183 4.134 4.320 -0.004 0.000 0.208 463 K C 1.760 178.373 176.600 0.021 0.000 1.047 463 K CA 1.549 57.844 56.287 0.013 0.000 0.928 463 K CB -0.025 32.500 32.500 0.042 0.000 0.716 463 K HN 0.290 nan 8.250 nan 0.000 0.446 464 E N 0.272 120.494 120.200 0.037 0.000 2.015 464 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 464 E C 2.202 178.810 176.600 0.012 0.000 0.991 464 E CA 1.042 57.461 56.400 0.031 0.000 0.802 464 E CB -0.169 29.556 29.700 0.042 0.000 0.759 464 E HN 0.194 nan 8.360 nan 0.000 0.447 465 L N 0.842 122.077 121.223 0.020 0.000 2.081 465 L HA -0.225 4.113 4.340 -0.004 0.000 0.212 465 L C 2.622 179.462 176.870 -0.050 0.000 1.080 465 L CA 0.931 55.766 54.840 -0.009 0.000 0.754 465 L CB -0.675 41.410 42.059 0.044 0.000 0.893 465 L HN 0.165 nan 8.230 nan 0.000 0.433 466 A N 0.127 122.929 122.820 -0.030 0.000 2.032 466 A HA -0.209 4.108 4.320 -0.004 0.000 0.221 466 A C 2.483 180.037 177.584 -0.049 0.000 1.165 466 A CA 1.909 53.922 52.037 -0.040 0.000 0.645 466 A CB -0.527 18.459 19.000 -0.023 0.000 0.807 466 A HN 0.456 nan 8.150 nan 0.000 0.453 467 A N -0.484 122.311 122.820 -0.041 0.000 1.975 467 A HA 0.100 4.417 4.320 -0.004 0.000 0.215 467 A C 2.276 179.823 177.584 -0.062 0.000 1.170 467 A CA 1.845 53.859 52.037 -0.039 0.000 0.656 467 A CB -0.396 18.593 19.000 -0.019 0.000 0.821 467 A HN 1.008 nan 8.150 nan 0.000 0.449 468 S N -1.850 113.787 115.700 -0.105 0.000 2.526 468 S HA 0.499 4.966 4.470 -0.004 0.000 0.220 468 S C 0.158 174.593 174.600 -0.274 0.000 1.017 468 S CA -0.403 57.698 58.200 -0.165 0.000 0.930 468 S CB -0.135 62.956 63.200 -0.181 0.000 0.856 468 S HN 0.230 nan 8.310 nan 0.000 0.497 469 L N 2.780 123.854 121.223 -0.248 0.000 2.386 469 L HA 0.592 4.929 4.340 -0.004 0.000 0.271 469 L C -2.659 174.075 176.870 -0.228 0.000 0.993 469 L CA -2.707 51.981 54.840 -0.253 0.000 0.819 469 L CB 2.376 44.288 42.059 -0.245 0.000 1.294 469 L HN -0.041 nan 8.230 nan 0.000 0.414 470 P HA 0.025 nan 4.420 nan 0.000 0.270 470 P C 0.283 177.319 177.300 -0.440 0.000 1.223 470 P CA -0.188 62.665 63.100 -0.411 0.000 0.785 470 P CB 1.114 32.396 31.700 -0.696 0.000 0.923 471 A N 2.978 125.629 122.820 -0.282 0.000 1.917 471 A HA -0.247 4.070 4.320 -0.004 0.000 0.219 471 A C 1.940 179.431 177.584 -0.155 0.000 1.182 471 A CA 2.135 54.078 52.037 -0.157 0.000 0.633 471 A CB -2.092 16.879 19.000 -0.048 0.000 0.819 471 A HN 0.738 nan 8.150 nan 0.000 0.448 472 Y N -2.736 117.468 120.300 -0.160 0.000 2.680 472 Y HA 0.265 4.812 4.550 -0.005 0.000 0.303 472 Y C 1.600 177.443 175.900 -0.095 0.000 1.166 472 Y CA 0.814 58.785 58.100 -0.216 0.000 1.344 472 Y CB -0.592 37.495 38.460 -0.621 0.000 1.002 472 Y HN 0.218 nan 8.280 nan 0.000 0.537 473 M N 0.154 119.641 119.600 -0.187 0.000 2.313 473 M HA 0.291 4.769 4.480 -0.004 0.000 0.273 473 M C -0.315 175.982 176.300 -0.006 0.000 1.049 473 M CA 0.088 55.357 55.300 -0.052 0.000 1.004 473 M CB 0.714 33.239 32.600 -0.126 0.000 1.461 473 M HN 0.086 nan 8.290 nan 0.000 0.514 474 I N 2.376 122.944 120.570 -0.004 0.000 2.337 474 I HA 0.209 4.376 4.170 -0.004 0.000 0.291 474 I C -2.081 174.115 176.117 0.131 0.000 1.046 474 I CA -1.901 59.442 61.300 0.072 0.000 1.324 474 I CB 0.606 38.637 38.000 0.052 0.000 1.409 474 I HN -0.200 nan 8.210 nan 0.000 0.494 475 P HA -0.013 nan 4.420 nan 0.000 0.264 475 P C 0.543 177.995 177.300 0.253 0.000 1.183 475 P CA -0.005 63.171 63.100 0.127 0.000 0.763 475 P CB 0.566 32.196 31.700 -0.117 0.000 0.807 476 R N 2.500 123.113 120.500 0.189 0.000 2.075 476 R HA -0.056 4.282 4.340 -0.004 0.000 0.232 476 R C 0.127 176.533 176.300 0.177 0.000 1.126 476 R CA 1.292 57.480 56.100 0.148 0.000 0.963 476 R CB 0.093 30.430 30.300 0.062 0.000 0.858 476 R HN 0.212 nan 8.270 nan 0.000 0.435 477 K N 0.097 120.599 120.400 0.170 0.000 2.221 477 K HA 0.292 4.609 4.320 -0.004 0.000 0.258 477 K C -1.704 174.966 176.600 0.117 0.000 0.944 477 K CA -0.399 55.980 56.287 0.153 0.000 0.823 477 K CB 1.213 33.754 32.500 0.068 0.000 1.113 477 K HN -0.085 nan 8.250 nan 0.000 0.431 478 F N 4.528 124.426 119.950 -0.087 0.000 2.460 478 F HA 0.450 4.974 4.527 -0.004 0.000 0.341 478 F C -0.420 175.191 175.800 -0.314 0.000 1.130 478 F CA -1.129 56.740 58.000 -0.218 0.000 0.962 478 F CB 0.858 39.745 39.000 -0.188 0.000 1.171 478 F HN 0.307 nan 8.300 nan 0.000 0.436 479 I N 0.920 121.287 120.570 -0.339 0.000 2.608 479 I HA 0.673 4.840 4.170 -0.004 0.000 0.295 479 I C -1.806 174.038 176.117 -0.455 0.000 1.049 479 I CA -1.260 59.884 61.300 -0.261 0.000 1.063 479 I CB 1.527 39.467 38.000 -0.100 0.000 1.248 479 I HN 0.300 nan 8.210 nan 0.000 0.424 480 Y N 3.216 123.537 120.300 0.035 0.000 2.457 480 Y HA 0.790 5.337 4.550 -0.004 0.000 0.333 480 Y C 0.259 176.170 175.900 0.018 0.000 1.119 480 Y CA -0.494 57.622 58.100 0.028 0.000 1.143 480 Y CB 1.599 40.082 38.460 0.039 0.000 1.230 480 Y HN 0.623 nan 8.280 nan 0.000 0.469 481 Q N 0.069 119.964 119.800 0.159 0.000 2.991 481 Q HA 0.342 4.680 4.340 -0.004 0.000 0.322 481 Q C -0.662 175.415 176.000 0.127 0.000 0.978 481 Q CA -0.912 54.945 55.803 0.089 0.000 0.787 481 Q CB 1.595 30.333 28.738 -0.000 0.000 1.492 481 Q HN 0.530 nan 8.270 nan 0.000 0.498 482 D N -0.295 120.189 120.400 0.140 0.000 2.380 482 D HA 0.059 4.696 4.640 -0.004 0.000 0.212 482 D C 0.000 176.575 176.300 0.459 0.000 1.021 482 D CA 1.020 55.208 54.000 0.313 0.000 0.884 482 D CB 0.584 41.644 40.800 0.434 0.000 1.001 482 D HN 0.445 nan 8.370 nan 0.000 0.506 483 H N -1.326 117.762 119.070 0.030 0.000 2.987 483 H HA 0.339 4.892 4.556 -0.004 0.000 0.316 483 H C -1.126 174.209 175.328 0.012 0.000 1.380 483 H CA -0.861 55.200 56.048 0.021 0.000 1.160 483 H CB 0.657 30.430 29.762 0.019 0.000 1.865 483 H HN -0.291 nan 8.280 nan 0.000 0.521 484 I N 1.496 122.104 120.570 0.063 0.000 2.460 484 I HA 0.172 4.340 4.170 -0.004 0.000 0.298 484 I C 0.070 176.188 176.117 0.002 0.000 0.989 484 I CA -0.844 60.450 61.300 -0.011 0.000 1.173 484 I CB 1.503 39.499 38.000 -0.006 0.000 1.338 484 I HN 0.508 nan 8.210 nan 0.000 0.456 485 Q N 5.344 125.128 119.800 -0.028 0.000 2.431 485 Q HA 0.267 4.605 4.340 -0.004 0.000 0.234 485 Q C -0.422 175.579 176.000 0.002 0.000 1.203 485 Q CA 0.517 56.315 55.803 -0.009 0.000 0.902 485 Q CB 0.086 28.810 28.738 -0.023 0.000 1.455 485 Q HN 0.401 nan 8.270 nan 0.000 0.515 486 M N 2.096 121.707 119.600 0.019 0.000 2.261 486 M HA 0.185 4.662 4.480 -0.004 0.000 0.349 486 M C -0.134 176.179 176.300 0.022 0.000 1.305 486 M CA -0.115 55.197 55.300 0.019 0.000 1.240 486 M CB 0.310 32.925 32.600 0.026 0.000 1.394 486 M HN 0.420 nan 8.290 nan 0.000 0.438 487 T N 1.430 115.996 114.554 0.020 0.000 2.771 487 T HA 0.440 4.787 4.350 -0.004 0.000 0.290 487 T C 0.964 175.681 174.700 0.028 0.000 1.005 487 T CA 0.240 62.354 62.100 0.023 0.000 0.944 487 T CB 0.907 69.788 68.868 0.022 0.000 1.147 487 T HN 0.765 nan 8.240 nan 0.000 0.534 488 A N 1.694 124.530 122.820 0.027 0.000 2.745 488 A HA -0.220 4.097 4.320 -0.004 0.000 0.296 488 A C 0.868 178.467 177.584 0.026 0.000 1.500 488 A CA 0.742 52.795 52.037 0.027 0.000 0.766 488 A CB -2.348 16.673 19.000 0.035 0.000 1.030 488 A HN 0.950 nan 8.150 nan 0.000 0.489 489 N N -3.368 115.346 118.700 0.023 0.000 2.741 489 N HA -0.217 4.520 4.740 -0.004 0.000 0.250 489 N C 1.204 176.729 175.510 0.025 0.000 1.115 489 N CA 2.419 55.482 53.050 0.022 0.000 0.724 489 N CB -1.401 37.098 38.487 0.020 0.000 1.090 489 N HN 2.282 nan 8.380 nan 0.000 0.558 490 G N -0.796 108.021 108.800 0.027 0.000 3.967 490 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.210 490 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.210 490 G C -0.121 174.798 174.900 0.031 0.000 1.127 490 G CA 0.035 45.153 45.100 0.029 0.000 0.887 490 G HN 0.268 nan 8.290 nan 0.000 0.367 491 K N 2.994 123.416 120.400 0.037 0.000 2.315 491 K HA 0.407 4.724 4.320 -0.004 0.000 0.281 491 K C 0.917 177.536 176.600 0.032 0.000 1.086 491 K CA -0.368 55.946 56.287 0.046 0.000 1.042 491 K CB -1.035 31.504 32.500 0.066 0.000 0.949 491 K HN 0.396 nan 8.250 nan 0.000 0.450 492 I N 2.170 122.749 120.570 0.014 0.000 3.110 492 I HA -0.199 3.968 4.170 -0.004 0.000 0.305 492 I C 0.678 176.790 176.117 -0.008 0.000 1.232 492 I CA 0.609 61.906 61.300 -0.006 0.000 1.431 492 I CB 0.214 38.195 38.000 -0.032 0.000 1.320 492 I HN 0.614 nan 8.210 nan 0.000 0.583 493 D N 4.508 124.901 120.400 -0.012 0.000 2.479 493 D HA 0.179 4.817 4.640 -0.004 0.000 0.218 493 D C 1.063 177.345 176.300 -0.029 0.000 1.131 493 D CA -0.287 53.708 54.000 -0.008 0.000 0.916 493 D CB 0.535 41.334 40.800 -0.002 0.000 1.022 493 D HN 0.290 nan 8.370 nan 0.000 0.515 494 R N 2.298 122.772 120.500 -0.043 0.000 2.096 494 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 494 R C 1.640 177.917 176.300 -0.038 0.000 1.127 494 R CA 1.063 57.120 56.100 -0.071 0.000 0.968 494 R CB 0.037 30.265 30.300 -0.121 0.000 0.861 494 R HN 0.194 nan 8.270 nan 0.000 0.440 495 K N 1.221 121.615 120.400 -0.010 0.000 2.032 495 K HA -0.156 4.162 4.320 -0.004 0.000 0.209 495 K C 2.007 178.603 176.600 -0.007 0.000 1.048 495 K CA 1.574 57.861 56.287 0.000 0.000 0.927 495 K CB -0.156 32.352 32.500 0.013 0.000 0.712 495 K HN -0.011 nan 8.250 nan 0.000 0.441 496 R N -0.059 120.435 120.500 -0.011 0.000 2.066 496 R HA -0.046 4.292 4.340 -0.004 0.000 0.232 496 R C 2.059 178.342 176.300 -0.027 0.000 1.131 496 R CA 1.456 57.546 56.100 -0.016 0.000 0.955 496 R CB -0.224 30.067 30.300 -0.017 0.000 0.851 496 R HN 0.180 nan 8.270 nan 0.000 0.432 497 I N 0.485 121.032 120.570 -0.039 0.000 2.264 497 I HA -0.180 3.987 4.170 -0.004 0.000 0.248 497 I C 2.377 178.467 176.117 -0.045 0.000 1.111 497 I CA 1.692 62.961 61.300 -0.052 0.000 1.382 497 I CB -1.630 36.329 38.000 -0.067 0.000 1.060 497 I HN 0.388 nan 8.210 nan 0.000 0.418 498 G N 0.540 109.320 108.800 -0.033 0.000 2.433 498 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.216 498 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.216 498 G C 1.553 176.451 174.900 -0.004 0.000 1.186 498 G CA 0.514 45.605 45.100 -0.016 0.000 0.779 498 G HN 0.424 nan 8.290 nan 0.000 0.543 499 E N 0.596 120.795 120.200 -0.001 0.000 2.049 499 E HA -0.175 4.172 4.350 -0.004 0.000 0.198 499 E C 2.454 179.047 176.600 -0.012 0.000 1.007 499 E CA 1.395 57.797 56.400 0.003 0.000 0.809 499 E CB -0.182 29.518 29.700 -0.000 0.000 0.749 499 E HN 0.604 nan 8.360 nan 0.000 0.450 500 E N 0.438 120.622 120.200 -0.026 0.000 2.058 500 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 500 E C 2.269 178.838 176.600 -0.052 0.000 0.997 500 E CA 1.418 57.794 56.400 -0.039 0.000 0.801 500 E CB -0.145 29.528 29.700 -0.044 0.000 0.746 500 E HN 0.071 nan 8.360 nan 0.000 0.450 501 V N 1.561 121.445 119.914 -0.049 0.000 2.407 501 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 501 V C 2.271 178.327 176.094 -0.062 0.000 1.055 501 V CA 1.467 63.731 62.300 -0.058 0.000 1.049 501 V CB -0.410 31.379 31.823 -0.057 0.000 0.662 501 V HN 0.270 nan 8.190 nan 0.000 0.455 502 L N -0.797 120.406 121.223 -0.033 0.000 2.109 502 L HA -0.104 4.233 4.340 -0.004 0.000 0.207 502 L C 2.439 179.337 176.870 0.048 0.000 1.086 502 L CA 0.864 55.694 54.840 -0.017 0.000 0.760 502 L CB -0.566 41.524 42.059 0.052 0.000 0.910 502 L HN 0.204 nan 8.230 nan 0.000 0.437 503 V N 0.016 119.934 119.914 0.008 0.000 2.343 503 V HA -0.260 3.857 4.120 -0.004 0.000 0.247 503 V C 2.569 178.483 176.094 -0.300 0.000 1.051 503 V CA 1.684 63.950 62.300 -0.057 0.000 1.036 503 V CB -0.617 31.137 31.823 -0.115 0.000 0.654 503 V HN 0.427 nan 8.190 nan 0.000 0.451 504 R N 0.928 121.270 120.500 -0.263 0.000 2.152 504 R HA -0.124 4.213 4.340 -0.004 0.000 0.232 504 R C 2.406 178.567 176.300 -0.231 0.000 1.117 504 R CA 1.538 57.459 56.100 -0.297 0.000 0.981 504 R CB -0.545 29.684 30.300 -0.119 0.000 0.870 504 R HN 0.696 nan 8.270 nan 0.000 0.451 505 S N -0.023 115.565 115.700 -0.187 0.000 2.547 505 S HA -0.102 4.365 4.470 -0.004 0.000 0.235 505 S C 1.362 175.764 174.600 -0.329 0.000 0.980 505 S CA 0.711 58.784 58.200 -0.212 0.000 0.941 505 S CB -0.287 62.770 63.200 -0.239 0.000 0.763 505 S HN 0.410 nan 8.310 nan 0.000 0.532 506 H N 0.434 119.348 119.070 -0.259 0.000 2.562 506 H HA 0.176 4.729 4.556 -0.004 0.000 0.267 506 H C -0.072 175.106 175.328 -0.250 0.000 0.959 506 H CA 0.379 56.287 56.048 -0.232 0.000 1.204 506 H CB 0.024 29.717 29.762 -0.115 0.000 1.430 506 H HN 0.660 nan 8.280 nan 0.000 0.545 507 H N 1.563 120.516 119.070 -0.196 0.000 2.787 507 H HA 0.130 4.684 4.556 -0.004 0.000 0.275 507 H C 0.172 175.399 175.328 -0.170 0.000 1.183 507 H CA -0.687 55.254 56.048 -0.178 0.000 1.290 507 H CB 0.591 30.324 29.762 -0.049 0.000 1.438 507 H HN 0.229 nan 8.280 nan 0.000 0.487 508 H N 0.000 119.157 119.070 0.145 0.000 2.539 508 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 508 H CA 0.000 56.098 56.048 0.083 0.000 1.023 508 H CB 0.000 29.796 29.762 0.056 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496