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 1xr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQVIARHKVR EFNINPVNTP TKSKLHPSVF YDVFPGDKEP AVLSDNDPRL DATA SEQUENCE EVKLTESLFS KYKGNVNTEP TENMLVAVDH YAGQLLSLDI PTSELTLKEA DATA SEQUENCE LYGVDGLEPI DITTSAGFPY VSLGIKKRDI LNKETQDTEK MKFYLDKYGI DATA SEQUENCE DLPLVTYIKD ELRSVDKVRL GKSRLIEASS LNDSVNMRMK LGNLYKAFHQ DATA SEQUENCE NPGVLTGSAV GCDPDVFWSV IPCLMDGHLM AFDYSNFDAS LSPVWFVCLE DATA SEQUENCE KVLTKLGFAG SSLIQSICNT HHIFRDEIYV VEGGMPSGCS GTSIFNSMIN DATA SEQUENCE NIIIRTLILD AYKGIDLDKL KILAYGDDLI VSYPYELDPQ VLATLGKNYG DATA SEQUENCE LTITPPDKSE TFTKMTWENL TFLKRYFKPD QQFPFLVHPV MPMKDIHESI DATA SEQUENCE RWTKDPKNTQ DHVRSLCMLA WHSGEKEYNE FIQKIRTTDI GKCLILPEYS DATA SEQUENCE VLRRRWLDLF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 175.037 174.900 0.229 0.000 0.946 1 G CA 0.000 45.229 45.100 0.215 0.000 0.502 2 Q N 0.092 119.925 119.800 0.055 0.000 2.394 2 Q HA 0.724 5.065 4.340 0.001 0.000 0.273 2 Q C -0.973 174.948 176.000 -0.132 0.000 1.089 2 Q CA -1.208 54.600 55.803 0.009 0.000 0.812 2 Q CB 2.894 31.651 28.738 0.031 0.000 1.353 2 Q HN 0.852 nan 8.270 nan 0.000 0.438 3 V N 5.633 125.461 119.914 -0.143 0.000 2.397 3 V HA 0.084 4.205 4.120 0.001 0.000 0.262 3 V C 0.804 176.846 176.094 -0.086 0.000 1.047 3 V CA 0.017 62.232 62.300 -0.141 0.000 1.003 3 V CB -0.535 31.253 31.823 -0.059 0.000 1.037 3 V HN 0.890 nan 8.190 nan 0.000 0.480 4 I N 5.077 125.594 120.570 -0.090 0.000 2.761 4 I HA 0.545 4.716 4.170 0.001 0.000 0.261 4 I C 0.749 176.809 176.117 -0.094 0.000 1.198 4 I CA 0.996 62.252 61.300 -0.074 0.000 1.482 4 I CB -0.037 37.926 38.000 -0.062 0.000 1.100 4 I HN 0.650 nan 8.210 nan 0.000 0.445 5 A N 0.681 123.422 122.820 -0.132 0.000 2.594 5 A HA 0.761 5.082 4.320 0.001 0.000 0.296 5 A C -0.946 176.422 177.584 -0.360 0.000 1.061 5 A CA -0.709 51.189 52.037 -0.231 0.000 0.689 5 A CB 1.208 20.093 19.000 -0.191 0.000 1.280 5 A HN 0.234 nan 8.150 nan 0.000 0.406 6 R N 1.369 121.558 120.500 -0.519 0.000 2.561 6 R HA 0.680 5.020 4.340 0.001 0.000 0.297 6 R C -1.153 174.793 176.300 -0.590 0.000 0.969 6 R CA -0.645 55.099 56.100 -0.593 0.000 0.879 6 R CB 1.588 31.502 30.300 -0.644 0.000 1.178 6 R HN 0.879 nan 8.270 nan 0.000 0.445 7 H N 0.989 119.996 119.070 -0.105 0.000 2.908 7 H HA 0.433 4.990 4.556 0.001 0.000 0.350 7 H C -0.653 174.677 175.328 0.002 0.000 1.217 7 H CA -0.824 55.235 56.048 0.017 0.000 1.168 7 H CB 1.678 31.595 29.762 0.258 0.000 1.891 7 H HN 0.248 nan 8.280 nan 0.000 0.566 8 K N 0.393 120.913 120.400 0.199 0.000 2.118 8 K HA 0.238 4.559 4.320 0.001 0.000 0.254 8 K C 1.403 178.107 176.600 0.174 0.000 0.961 8 K CA -0.543 55.812 56.287 0.114 0.000 0.876 8 K CB 1.905 34.439 32.500 0.057 0.000 1.077 8 K HN 0.288 nan 8.250 nan 0.000 0.440 9 V N -0.439 119.544 119.914 0.116 0.000 2.490 9 V HA -0.208 3.913 4.120 0.001 0.000 0.250 9 V C 2.137 178.311 176.094 0.133 0.000 1.061 9 V CA 1.325 63.701 62.300 0.126 0.000 1.064 9 V CB -0.676 31.187 31.823 0.066 0.000 0.670 9 V HN 0.694 nan 8.190 nan 0.000 0.461 10 R N 1.305 121.851 120.500 0.077 0.000 2.113 10 R HA -0.200 4.141 4.340 0.001 0.000 0.244 10 R C 2.278 178.583 176.300 0.008 0.000 1.142 10 R CA 2.362 58.484 56.100 0.037 0.000 0.953 10 R CB -0.663 29.645 30.300 0.013 0.000 0.860 10 R HN 0.741 nan 8.270 nan 0.000 0.438 11 E N -1.272 118.920 120.200 -0.013 0.000 2.118 11 E HA -0.204 4.147 4.350 0.001 0.000 0.195 11 E C 1.475 177.879 176.600 -0.326 0.000 0.992 11 E CA 1.332 57.614 56.400 -0.197 0.000 0.804 11 E CB -0.169 29.345 29.700 -0.311 0.000 0.741 11 E HN 0.401 nan 8.360 nan 0.000 0.458 12 F N 0.676 120.560 119.950 -0.110 0.000 2.765 12 F HA 0.092 4.619 4.527 0.001 0.000 0.302 12 F C 0.609 176.373 175.800 -0.059 0.000 1.111 12 F CA -0.070 57.865 58.000 -0.109 0.000 1.359 12 F CB -0.202 38.714 39.000 -0.140 0.000 1.097 12 F HN -0.048 nan 8.300 nan 0.000 0.577 13 N N 2.156 120.913 118.700 0.094 0.000 2.586 13 N HA -0.236 4.505 4.740 0.001 0.000 0.282 13 N C -1.044 174.531 175.510 0.109 0.000 1.171 13 N CA 0.188 53.282 53.050 0.073 0.000 0.733 13 N CB -0.964 37.547 38.487 0.040 0.000 0.910 13 N HN 0.351 nan 8.380 nan 0.000 0.548 14 I N 1.956 122.593 120.570 0.112 0.000 2.534 14 I HA 0.185 4.356 4.170 0.001 0.000 0.288 14 I C -0.097 176.074 176.117 0.091 0.000 1.077 14 I CA -0.756 60.623 61.300 0.132 0.000 1.051 14 I CB 1.663 39.740 38.000 0.128 0.000 1.234 14 I HN 0.274 nan 8.210 nan 0.000 0.425 15 N N 7.830 126.576 118.700 0.077 0.000 2.468 15 N HA 0.179 4.920 4.740 0.001 0.000 0.265 15 N C -2.277 173.261 175.510 0.046 0.000 1.199 15 N CA -1.001 52.075 53.050 0.043 0.000 0.928 15 N CB 0.435 38.933 38.487 0.018 0.000 1.059 15 N HN 0.331 nan 8.380 nan 0.000 0.467 16 P HA 0.066 nan 4.420 nan 0.000 0.275 16 P C -0.703 176.594 177.300 -0.004 0.000 1.270 16 P CA -0.237 62.869 63.100 0.010 0.000 0.791 16 P CB 0.728 32.424 31.700 -0.007 0.000 1.089 17 V N 0.637 120.532 119.914 -0.031 0.000 2.487 17 V HA 0.245 4.366 4.120 0.001 0.000 0.298 17 V C 0.281 176.330 176.094 -0.076 0.000 1.028 17 V CA -0.672 61.594 62.300 -0.056 0.000 0.860 17 V CB 0.998 32.763 31.823 -0.097 0.000 0.991 17 V HN 0.452 nan 8.190 nan 0.000 0.427 18 N N 2.709 121.378 118.700 -0.052 0.000 2.508 18 N HA 0.081 4.821 4.740 0.001 0.000 0.253 18 N C 0.158 175.643 175.510 -0.041 0.000 1.145 18 N CA 0.267 53.291 53.050 -0.042 0.000 0.973 18 N CB 0.545 39.024 38.487 -0.014 0.000 1.305 18 N HN 0.811 nan 8.380 nan 0.000 0.506 19 T N 3.732 118.248 114.554 -0.063 0.000 2.867 19 T HA 0.139 4.490 4.350 0.001 0.000 0.297 19 T C -2.230 172.496 174.700 0.043 0.000 0.989 19 T CA -1.243 60.839 62.100 -0.030 0.000 1.159 19 T CB 0.137 69.005 68.868 0.001 0.000 0.928 19 T HN 0.315 nan 8.240 nan 0.000 0.538 20 P HA 0.033 nan 4.420 nan 0.000 0.251 20 P C 0.105 177.456 177.300 0.086 0.000 1.154 20 P CA 0.414 63.579 63.100 0.108 0.000 0.805 20 P CB 0.081 31.877 31.700 0.160 0.000 0.759 21 T N 3.763 118.352 114.554 0.059 0.000 3.258 21 T HA 0.221 4.572 4.350 0.001 0.000 0.259 21 T C -0.022 174.702 174.700 0.039 0.000 0.963 21 T CA -0.179 61.950 62.100 0.049 0.000 0.919 21 T CB -0.715 68.174 68.868 0.034 0.000 1.110 21 T HN 0.185 nan 8.240 nan 0.000 0.550 22 K N 0.486 120.911 120.400 0.042 0.000 2.557 22 K HA 0.346 4.667 4.320 0.001 0.000 0.257 22 K C -1.052 175.566 176.600 0.031 0.000 0.933 22 K CA -0.537 55.768 56.287 0.030 0.000 0.820 22 K CB 2.104 34.625 32.500 0.034 0.000 1.330 22 K HN 0.050 nan 8.250 nan 0.000 0.432 23 S N 1.698 117.403 115.700 0.007 0.000 2.510 23 S HA 0.096 4.567 4.470 0.001 0.000 0.279 23 S C 0.535 175.171 174.600 0.059 0.000 1.284 23 S CA -0.018 58.184 58.200 0.003 0.000 1.059 23 S CB 0.412 63.583 63.200 -0.049 0.000 0.901 23 S HN 0.485 nan 8.310 nan 0.000 0.491 24 K N 3.733 124.194 120.400 0.100 0.000 2.487 24 K HA 0.195 4.516 4.320 0.001 0.000 0.192 24 K C -0.102 176.689 176.600 0.318 0.000 1.027 24 K CA 0.278 56.688 56.287 0.205 0.000 1.054 24 K CB -0.005 32.553 32.500 0.097 0.000 0.824 24 K HN 0.519 nan 8.250 nan 0.000 0.510 25 L N 2.489 123.845 121.223 0.220 0.000 2.315 25 L HA 0.146 4.487 4.340 0.001 0.000 0.283 25 L C -0.326 176.808 176.870 0.439 0.000 1.089 25 L CA -0.292 54.708 54.840 0.267 0.000 0.833 25 L CB 0.154 42.227 42.059 0.023 0.000 1.170 25 L HN 0.150 nan 8.230 nan 0.000 0.442 26 H N 2.797 122.000 119.070 0.221 0.000 2.710 26 H HA 0.476 5.033 4.556 0.001 0.000 0.361 26 H C -2.350 173.056 175.328 0.130 0.000 1.175 26 H CA -2.635 53.523 56.048 0.184 0.000 1.206 26 H CB 0.859 30.655 29.762 0.057 0.000 1.750 26 H HN 0.308 nan 8.280 nan 0.000 0.553 27 P HA 0.078 nan 4.420 nan 0.000 0.271 27 P C -0.163 176.991 177.300 -0.243 0.000 1.226 27 P CA -0.308 62.406 63.100 -0.643 0.000 0.765 27 P CB 0.614 31.694 31.700 -1.033 0.000 0.835 28 S N 1.790 117.395 115.700 -0.160 0.000 2.641 28 S HA 0.084 4.555 4.470 0.001 0.000 0.261 28 S C 1.472 175.994 174.600 -0.128 0.000 1.257 28 S CA -0.094 58.081 58.200 -0.041 0.000 0.983 28 S CB -0.078 63.227 63.200 0.174 0.000 0.990 28 S HN 0.334 nan 8.310 nan 0.000 0.572 29 V N -2.161 117.556 119.914 -0.328 0.000 2.970 29 V HA 0.097 4.218 4.120 0.001 0.000 0.260 29 V C 1.292 177.127 176.094 -0.431 0.000 1.100 29 V CA 1.012 63.049 62.300 -0.439 0.000 1.122 29 V CB -1.519 29.944 31.823 -0.600 0.000 0.721 29 V HN 0.729 nan 8.190 nan 0.000 0.483 30 F N -0.872 119.143 119.950 0.109 0.000 2.773 30 F HA 0.277 4.805 4.527 0.001 0.000 0.304 30 F C 1.964 177.886 175.800 0.204 0.000 1.129 30 F CA -0.218 57.897 58.000 0.192 0.000 1.378 30 F CB -1.078 38.116 39.000 0.323 0.000 1.095 30 F HN 0.142 nan 8.300 nan 0.000 0.565 31 Y N 1.093 121.410 120.300 0.028 0.000 2.224 31 Y HA -0.242 4.309 4.550 0.001 0.000 0.289 31 Y C 1.898 177.773 175.900 -0.042 0.000 1.146 31 Y CA 1.425 59.474 58.100 -0.084 0.000 1.182 31 Y CB 0.079 38.385 38.460 -0.256 0.000 0.983 31 Y HN -0.035 nan 8.280 nan 0.000 0.524 32 D N -0.651 119.684 120.400 -0.109 0.000 2.249 32 D HA -0.102 4.538 4.640 0.001 0.000 0.205 32 D C 2.165 178.372 176.300 -0.155 0.000 0.962 32 D CA 1.403 55.283 54.000 -0.200 0.000 0.860 32 D CB 0.126 40.840 40.800 -0.143 0.000 0.955 32 D HN 0.440 nan 8.370 nan 0.000 0.505 33 V N -2.137 117.707 119.914 -0.116 0.000 2.788 33 V HA 0.158 4.279 4.120 0.001 0.000 0.251 33 V C 0.661 176.476 176.094 -0.464 0.000 1.068 33 V CA 0.492 62.627 62.300 -0.275 0.000 1.090 33 V CB -0.526 31.112 31.823 -0.308 0.000 0.710 33 V HN -0.186 nan 8.190 nan 0.000 0.467 34 F N 1.243 121.155 119.950 -0.063 0.000 2.523 34 F HA 0.802 5.330 4.527 0.001 0.000 0.329 34 F C -2.463 173.279 175.800 -0.095 0.000 1.061 34 F CA -2.703 55.212 58.000 -0.141 0.000 0.967 34 F CB 1.815 40.739 39.000 -0.127 0.000 1.218 34 F HN -0.090 nan 8.300 nan 0.000 0.480 35 P HA 0.617 nan 4.420 nan 0.000 0.290 35 P C -0.983 176.429 177.300 0.187 0.000 1.283 35 P CA -0.517 62.650 63.100 0.112 0.000 0.869 35 P CB 1.988 33.746 31.700 0.096 0.000 1.100 36 G N 0.708 109.608 108.800 0.166 0.000 2.489 36 G HA2 0.328 4.289 3.960 0.001 0.000 0.291 36 G HA3 0.328 4.289 3.960 0.001 0.000 0.291 36 G C -0.853 174.175 174.900 0.213 0.000 1.487 36 G CA -0.456 44.774 45.100 0.216 0.000 0.795 36 G HN 0.312 nan 8.290 nan 0.000 0.513 37 D N -0.099 120.424 120.400 0.205 0.000 2.840 37 D HA 0.092 4.733 4.640 0.001 0.000 0.277 37 D C 0.709 177.147 176.300 0.230 0.000 1.066 37 D CA 0.384 54.497 54.000 0.189 0.000 0.979 37 D CB 0.040 40.913 40.800 0.120 0.000 1.157 37 D HN 0.375 nan 8.370 nan 0.000 0.466 38 K N 2.015 122.519 120.400 0.174 0.000 2.464 38 K HA -0.110 4.211 4.320 0.001 0.000 0.265 38 K C 0.347 177.006 176.600 0.098 0.000 1.055 38 K CA 0.895 57.241 56.287 0.098 0.000 1.161 38 K CB 0.389 32.919 32.500 0.050 0.000 0.804 38 K HN 0.249 nan 8.250 nan 0.000 0.486 39 E N 3.649 123.815 120.200 -0.058 0.000 2.281 39 E HA 0.346 4.697 4.350 0.001 0.000 0.257 39 E C -2.358 173.932 176.600 -0.518 0.000 0.971 39 E CA -2.272 53.954 56.400 -0.289 0.000 0.839 39 E CB 1.150 30.836 29.700 -0.024 0.000 1.238 39 E HN 0.358 nan 8.360 nan 0.000 0.412 40 P HA -0.012 nan 4.420 nan 0.000 0.268 40 P C -0.793 176.364 177.300 -0.239 0.000 1.208 40 P CA 0.092 62.917 63.100 -0.459 0.000 0.777 40 P CB 0.421 31.874 31.700 -0.411 0.000 0.875 41 A N 2.511 125.223 122.820 -0.180 0.000 2.346 41 A HA 0.264 4.584 4.320 0.001 0.000 0.252 41 A C 0.050 177.587 177.584 -0.079 0.000 1.089 41 A CA -0.424 51.544 52.037 -0.115 0.000 0.797 41 A CB -0.077 18.862 19.000 -0.101 0.000 1.047 41 A HN 0.377 nan 8.150 nan 0.000 0.494 42 V N 1.531 121.414 119.914 -0.051 0.000 2.488 42 V HA 0.157 4.278 4.120 0.001 0.000 0.277 42 V C 0.440 176.533 176.094 -0.003 0.000 1.046 42 V CA 0.282 62.568 62.300 -0.023 0.000 0.986 42 V CB 0.831 32.649 31.823 -0.009 0.000 0.989 42 V HN 0.747 nan 8.190 nan 0.000 0.475 43 L N 4.069 125.299 121.223 0.012 0.000 2.858 43 L HA 0.362 4.703 4.340 0.001 0.000 0.251 43 L C 0.689 177.596 176.870 0.061 0.000 1.149 43 L CA 0.815 55.680 54.840 0.042 0.000 0.955 43 L CB 0.760 42.840 42.059 0.036 0.000 1.289 43 L HN 0.657 nan 8.230 nan 0.000 0.542 44 S N -1.644 114.085 115.700 0.048 0.000 2.546 44 S HA 0.266 4.737 4.470 0.001 0.000 0.274 44 S C -0.041 174.588 174.600 0.049 0.000 1.121 44 S CA -0.563 57.666 58.200 0.049 0.000 0.887 44 S CB 1.262 64.481 63.200 0.033 0.000 1.094 44 S HN 0.210 nan 8.310 nan 0.000 0.474 45 D N 1.932 122.364 120.400 0.053 0.000 2.264 45 D HA -0.005 4.636 4.640 0.001 0.000 0.208 45 D C 1.444 177.767 176.300 0.039 0.000 0.966 45 D CA 0.985 55.017 54.000 0.053 0.000 0.864 45 D CB 0.066 40.899 40.800 0.055 0.000 0.933 45 D HN 0.523 nan 8.370 nan 0.000 0.499 46 N N 0.249 118.967 118.700 0.031 0.000 2.305 46 N HA -0.098 4.642 4.740 0.001 0.000 0.179 46 N C 0.041 175.564 175.510 0.022 0.000 1.019 46 N CA 0.063 53.128 53.050 0.025 0.000 0.869 46 N CB 0.153 38.652 38.487 0.021 0.000 1.000 46 N HN 0.013 nan 8.380 nan 0.000 0.431 47 D N 2.148 122.560 120.400 0.020 0.000 7.216 47 D HA -0.117 4.524 4.640 0.001 0.000 0.166 47 D C -1.572 174.739 176.300 0.017 0.000 1.310 47 D CA -0.345 53.665 54.000 0.016 0.000 0.825 47 D CB 0.491 41.299 40.800 0.013 0.000 1.567 47 D HN 0.180 nan 8.370 nan 0.000 0.908 48 P HA -0.189 nan 4.420 nan 0.000 0.218 48 P C 0.918 178.231 177.300 0.021 0.000 1.146 48 P CA 1.353 64.465 63.100 0.020 0.000 0.820 48 P CB 0.007 31.719 31.700 0.020 0.000 0.778 49 R N -1.746 118.767 120.500 0.021 0.000 2.320 49 R HA 0.193 4.534 4.340 0.001 0.000 0.211 49 R C 0.301 176.612 176.300 0.019 0.000 0.931 49 R CA -0.246 55.867 56.100 0.023 0.000 1.071 49 R CB -0.572 29.743 30.300 0.026 0.000 1.025 49 R HN 0.091 nan 8.270 nan 0.000 0.495 50 L N 2.425 123.659 121.223 0.019 0.000 2.281 50 L HA 0.145 4.485 4.340 0.001 0.000 0.285 50 L C -0.255 176.628 176.870 0.021 0.000 1.074 50 L CA -0.064 54.787 54.840 0.019 0.000 0.817 50 L CB 1.014 43.087 42.059 0.022 0.000 1.168 50 L HN 0.153 nan 8.230 nan 0.000 0.434 51 E N 4.385 124.598 120.200 0.020 0.000 2.651 51 E HA 0.392 4.742 4.350 0.001 0.000 0.213 51 E C -0.994 175.620 176.600 0.023 0.000 1.028 51 E CA -0.096 56.316 56.400 0.021 0.000 1.183 51 E CB 0.732 30.444 29.700 0.019 0.000 1.188 51 E HN 0.377 nan 8.360 nan 0.000 0.444 52 V N 0.622 120.552 119.914 0.027 0.000 3.174 52 V HA 0.070 4.190 4.120 0.001 0.000 0.280 52 V C -1.075 175.043 176.094 0.041 0.000 1.554 52 V CA -1.175 61.145 62.300 0.032 0.000 1.016 52 V CB 2.595 34.436 31.823 0.029 0.000 1.197 52 V HN 0.013 nan 8.190 nan 0.000 0.453 53 K N 2.222 122.651 120.400 0.048 0.000 2.412 53 K HA 0.224 4.545 4.320 0.001 0.000 0.284 53 K C 0.780 177.427 176.600 0.078 0.000 1.046 53 K CA 0.226 56.550 56.287 0.062 0.000 0.999 53 K CB 0.935 33.474 32.500 0.065 0.000 0.941 53 K HN 0.693 nan 8.250 nan 0.000 0.474 54 L N 3.959 125.236 121.223 0.090 0.000 2.072 54 L HA -0.171 4.170 4.340 0.001 0.000 0.205 54 L C 1.815 178.783 176.870 0.164 0.000 1.079 54 L CA 1.516 56.420 54.840 0.107 0.000 0.752 54 L CB -0.125 42.001 42.059 0.111 0.000 0.906 54 L HN 0.714 nan 8.230 nan 0.000 0.436 55 T N -0.164 114.514 114.554 0.206 0.000 2.635 55 T HA -0.259 4.091 4.350 0.001 0.000 0.267 55 T C 1.618 176.493 174.700 0.292 0.000 1.040 55 T CA 2.088 64.368 62.100 0.300 0.000 1.156 55 T CB -0.259 68.754 68.868 0.242 0.000 0.863 55 T HN 0.482 nan 8.240 nan 0.000 0.430 56 E N 0.606 120.923 120.200 0.195 0.000 2.077 56 E HA -0.087 4.263 4.350 0.001 0.000 0.193 56 E C 2.644 179.338 176.600 0.156 0.000 0.989 56 E CA 1.087 57.590 56.400 0.172 0.000 0.800 56 E CB -0.210 29.558 29.700 0.113 0.000 0.746 56 E HN 0.263 nan 8.360 nan 0.000 0.452 57 S N 0.836 116.601 115.700 0.107 0.000 2.353 57 S HA -0.127 4.344 4.470 0.001 0.000 0.222 57 S C 1.883 176.481 174.600 -0.005 0.000 1.035 57 S CA 0.781 59.009 58.200 0.047 0.000 1.025 57 S CB -0.176 63.042 63.200 0.029 0.000 0.902 57 S HN 0.206 nan 8.310 nan 0.000 0.440 58 L N -0.552 120.659 121.223 -0.019 0.000 2.187 58 L HA -0.081 4.260 4.340 0.001 0.000 0.213 58 L C 1.212 177.809 176.870 -0.456 0.000 1.100 58 L CA 1.702 56.389 54.840 -0.255 0.000 0.765 58 L CB -0.634 41.228 42.059 -0.329 0.000 0.904 58 L HN 0.377 nan 8.230 nan 0.000 0.437 59 F N -1.440 118.453 119.950 -0.096 0.000 2.706 59 F HA 0.043 4.571 4.527 0.001 0.000 0.313 59 F C 2.291 178.122 175.800 0.052 0.000 1.096 59 F CA 0.199 58.194 58.000 -0.007 0.000 1.219 59 F CB -0.008 39.021 39.000 0.049 0.000 1.051 59 F HN -0.009 nan 8.300 nan 0.000 0.568 60 S N 0.798 116.572 115.700 0.123 0.000 2.419 60 S HA -0.281 4.189 4.470 0.001 0.000 0.235 60 S C 2.042 176.654 174.600 0.020 0.000 1.019 60 S CA 1.340 59.590 58.200 0.084 0.000 0.982 60 S CB -0.676 62.550 63.200 0.043 0.000 0.789 60 S HN 0.607 nan 8.310 nan 0.000 0.490 61 K N 0.547 120.882 120.400 -0.110 0.000 2.228 61 K HA -0.196 4.124 4.320 0.001 0.000 0.205 61 K C -0.134 176.324 176.600 -0.236 0.000 1.045 61 K CA 1.140 57.288 56.287 -0.231 0.000 0.931 61 K CB -0.725 31.522 32.500 -0.422 0.000 0.727 61 K HN 0.473 nan 8.250 nan 0.000 0.458 62 Y N 2.552 122.868 120.300 0.028 0.000 2.636 62 Y HA 0.141 4.692 4.550 0.001 0.000 0.334 62 Y C 1.485 177.417 175.900 0.054 0.000 1.286 62 Y CA -0.594 57.536 58.100 0.050 0.000 1.688 62 Y CB 0.602 39.115 38.460 0.089 0.000 1.662 62 Y HN 0.093 nan 8.280 nan 0.000 0.465 63 K N 1.042 121.528 120.400 0.143 0.000 2.025 63 K HA 0.082 4.403 4.320 0.001 0.000 0.207 63 K C 1.009 177.672 176.600 0.106 0.000 1.049 63 K CA 1.400 57.749 56.287 0.104 0.000 0.933 63 K CB 0.066 32.610 32.500 0.073 0.000 0.714 63 K HN 0.802 nan 8.250 nan 0.000 0.438 64 G N -0.583 108.286 108.800 0.115 0.000 2.562 64 G HA2 0.205 4.166 3.960 0.001 0.000 0.190 64 G HA3 0.205 4.166 3.960 0.001 0.000 0.190 64 G C -1.617 173.341 174.900 0.097 0.000 1.196 64 G CA -0.564 44.592 45.100 0.092 0.000 0.986 64 G HN 0.227 nan 8.290 nan 0.000 0.512 65 N N -0.998 117.747 118.700 0.075 0.000 3.063 65 N HA 0.366 5.107 4.740 0.001 0.000 0.242 65 N C -1.289 174.252 175.510 0.052 0.000 1.146 65 N CA -0.324 52.768 53.050 0.070 0.000 0.974 65 N CB 1.863 40.379 38.487 0.049 0.000 1.584 65 N HN 0.398 nan 8.380 nan 0.000 0.636 66 V N 2.835 122.788 119.914 0.065 0.000 2.555 66 V HA 0.314 4.435 4.120 0.001 0.000 0.286 66 V C 0.086 176.187 176.094 0.011 0.000 1.044 66 V CA -0.230 62.099 62.300 0.048 0.000 1.026 66 V CB 0.941 32.818 31.823 0.089 0.000 0.981 66 V HN 0.647 nan 8.190 nan 0.000 0.480 67 N N 3.045 121.744 118.700 -0.001 0.000 2.479 67 N HA 0.609 5.350 4.740 0.001 0.000 0.261 67 N C -0.742 174.749 175.510 -0.031 0.000 0.979 67 N CA -0.185 52.850 53.050 -0.024 0.000 0.930 67 N CB 1.333 39.809 38.487 -0.019 0.000 1.172 67 N HN 0.809 nan 8.380 nan 0.000 0.499 68 T N 0.346 114.863 114.554 -0.061 0.000 2.864 68 T HA 0.430 4.781 4.350 0.001 0.000 0.299 68 T C -0.710 173.938 174.700 -0.087 0.000 1.166 68 T CA -0.887 61.175 62.100 -0.063 0.000 1.007 68 T CB 1.254 70.085 68.868 -0.060 0.000 1.219 68 T HN 0.277 nan 8.240 nan 0.000 0.506 69 E N 1.746 121.905 120.200 -0.069 0.000 2.349 69 E HA 0.410 4.761 4.350 0.001 0.000 0.262 69 E C -2.463 174.076 176.600 -0.101 0.000 1.088 69 E CA -2.006 54.350 56.400 -0.073 0.000 0.899 69 E CB -0.026 29.647 29.700 -0.045 0.000 1.044 69 E HN 0.316 nan 8.360 nan 0.000 0.420 70 P HA -0.053 nan 4.420 nan 0.000 0.263 70 P C -0.444 176.801 177.300 -0.091 0.000 1.195 70 P CA 0.058 63.073 63.100 -0.142 0.000 0.762 70 P CB 0.262 31.903 31.700 -0.098 0.000 0.799 71 T N 2.013 116.504 114.554 -0.106 0.000 2.788 71 T HA -0.092 4.259 4.350 0.001 0.000 0.333 71 T C 1.515 176.207 174.700 -0.013 0.000 1.090 71 T CA 0.040 62.118 62.100 -0.036 0.000 1.094 71 T CB 0.518 69.381 68.868 -0.008 0.000 0.999 71 T HN 0.524 nan 8.240 nan 0.000 0.549 72 E N 1.008 121.214 120.200 0.009 0.000 2.051 72 E HA -0.227 4.124 4.350 0.001 0.000 0.192 72 E C 1.746 178.364 176.600 0.029 0.000 0.991 72 E CA 1.204 57.615 56.400 0.018 0.000 0.799 72 E CB -0.041 29.671 29.700 0.020 0.000 0.748 72 E HN 0.444 nan 8.360 nan 0.000 0.449 73 N N 0.414 119.136 118.700 0.037 0.000 2.120 73 N HA -0.165 4.576 4.740 0.001 0.000 0.188 73 N C 1.813 177.356 175.510 0.055 0.000 1.024 73 N CA 1.156 54.236 53.050 0.050 0.000 0.852 73 N CB -0.318 38.210 38.487 0.068 0.000 1.003 73 N HN 0.240 nan 8.380 nan 0.000 0.424 74 M N -0.052 119.568 119.600 0.033 0.000 2.106 74 M HA -0.153 4.328 4.480 0.001 0.000 0.259 74 M C 1.606 177.942 176.300 0.060 0.000 1.068 74 M CA 1.222 56.541 55.300 0.032 0.000 1.100 74 M CB -0.016 32.528 32.600 -0.094 0.000 1.351 74 M HN 0.094 nan 8.290 nan 0.000 0.404 75 L N -0.512 120.734 121.223 0.040 0.000 2.093 75 L HA -0.136 4.205 4.340 0.001 0.000 0.208 75 L C 2.310 179.227 176.870 0.079 0.000 1.085 75 L CA 1.279 56.151 54.840 0.054 0.000 0.755 75 L CB -1.020 41.060 42.059 0.035 0.000 0.904 75 L HN 0.182 nan 8.230 nan 0.000 0.435 76 V N 0.146 120.106 119.914 0.077 0.000 2.295 76 V HA -0.272 3.849 4.120 0.001 0.000 0.246 76 V C 2.821 178.996 176.094 0.136 0.000 1.049 76 V CA 1.587 63.942 62.300 0.093 0.000 1.024 76 V CB -1.003 30.861 31.823 0.068 0.000 0.648 76 V HN 0.492 nan 8.190 nan 0.000 0.447 77 A N 0.338 123.235 122.820 0.128 0.000 1.972 77 A HA -0.145 4.176 4.320 0.001 0.000 0.219 77 A C 2.408 180.135 177.584 0.238 0.000 1.169 77 A CA 2.123 54.258 52.037 0.164 0.000 0.635 77 A CB -0.675 18.401 19.000 0.126 0.000 0.810 77 A HN 0.651 nan 8.150 nan 0.000 0.446 78 V N -2.398 117.638 119.914 0.203 0.000 2.488 78 V HA -0.143 3.978 4.120 0.001 0.000 0.246 78 V C 1.702 177.917 176.094 0.203 0.000 1.046 78 V CA 2.309 64.744 62.300 0.225 0.000 1.053 78 V CB -0.713 31.212 31.823 0.171 0.000 0.679 78 V HN 0.434 nan 8.190 nan 0.000 0.458 79 D N -0.303 120.198 120.400 0.167 0.000 2.178 79 D HA -0.172 4.468 4.640 0.001 0.000 0.202 79 D C 1.975 178.364 176.300 0.149 0.000 0.974 79 D CA 2.046 56.126 54.000 0.134 0.000 0.841 79 D CB -0.011 40.856 40.800 0.111 0.000 0.953 79 D HN 0.772 nan 8.370 nan 0.000 0.478 80 H N -0.723 118.420 119.070 0.121 0.000 2.333 80 H HA -0.150 4.407 4.556 0.001 0.000 0.302 80 H C 1.961 177.392 175.328 0.172 0.000 1.075 80 H CA 1.354 57.479 56.048 0.128 0.000 1.348 80 H CB -0.160 29.679 29.762 0.128 0.000 1.393 80 H HN 0.032 nan 8.280 nan 0.000 0.509 81 Y N 0.685 121.086 120.300 0.170 0.000 2.200 81 Y HA -0.059 4.492 4.550 0.001 0.000 0.290 81 Y C 2.478 178.417 175.900 0.065 0.000 1.137 81 Y CA 1.398 59.571 58.100 0.121 0.000 1.163 81 Y CB -0.927 37.627 38.460 0.158 0.000 0.988 81 Y HN 0.330 nan 8.280 nan 0.000 0.518 82 A N 0.033 122.845 122.820 -0.013 0.000 1.898 82 A HA -0.044 4.277 4.320 0.001 0.000 0.216 82 A C 2.543 180.071 177.584 -0.093 0.000 1.181 82 A CA 1.562 53.545 52.037 -0.089 0.000 0.620 82 A CB -1.650 17.366 19.000 0.027 0.000 0.819 82 A HN 0.561 nan 8.150 nan 0.000 0.442 83 G N -0.674 108.085 108.800 -0.068 0.000 2.553 83 G HA2 -0.342 3.619 3.960 0.001 0.000 0.218 83 G HA3 -0.342 3.619 3.960 0.001 0.000 0.218 83 G C 1.580 176.405 174.900 -0.124 0.000 1.195 83 G CA 1.174 46.220 45.100 -0.090 0.000 0.779 83 G HN 0.606 nan 8.290 nan 0.000 0.577 84 Q N -0.413 119.277 119.800 -0.183 0.000 2.133 84 Q HA -0.061 4.280 4.340 0.001 0.000 0.208 84 Q C 2.688 178.608 176.000 -0.133 0.000 0.991 84 Q CA 1.177 56.893 55.803 -0.146 0.000 0.867 84 Q CB -0.249 28.423 28.738 -0.109 0.000 0.911 84 Q HN 0.481 nan 8.270 nan 0.000 0.417 85 L N -0.040 121.068 121.223 -0.191 0.000 2.217 85 L HA -0.143 4.198 4.340 0.001 0.000 0.211 85 L C 2.073 178.916 176.870 -0.046 0.000 1.107 85 L CA 0.387 55.136 54.840 -0.153 0.000 0.783 85 L CB -0.151 41.775 42.059 -0.223 0.000 0.919 85 L HN 0.265 nan 8.230 nan 0.000 0.442 86 L N -1.071 120.129 121.223 -0.038 0.000 2.093 86 L HA -0.170 4.171 4.340 0.001 0.000 0.208 86 L C 2.639 179.505 176.870 -0.006 0.000 1.085 86 L CA 0.967 55.805 54.840 -0.003 0.000 0.755 86 L CB -0.496 41.560 42.059 -0.005 0.000 0.904 86 L HN 0.155 nan 8.230 nan 0.000 0.435 87 S N 0.055 115.741 115.700 -0.023 0.000 2.419 87 S HA -0.177 4.294 4.470 0.001 0.000 0.235 87 S C 1.835 176.429 174.600 -0.009 0.000 1.019 87 S CA 1.059 59.248 58.200 -0.018 0.000 0.982 87 S CB -0.318 62.866 63.200 -0.027 0.000 0.789 87 S HN 0.190 nan 8.310 nan 0.000 0.490 88 L N 1.766 122.983 121.223 -0.011 0.000 2.275 88 L HA 0.058 4.399 4.340 0.001 0.000 0.215 88 L C 0.092 176.974 176.870 0.021 0.000 1.119 88 L CA 0.975 55.815 54.840 0.000 0.000 0.790 88 L CB -0.805 41.249 42.059 -0.008 0.000 0.919 88 L HN 0.196 nan 8.230 nan 0.000 0.443 89 D N 0.886 121.300 120.400 0.024 0.000 3.082 89 D HA -0.219 4.422 4.640 0.001 0.000 0.234 89 D C -0.106 176.221 176.300 0.046 0.000 1.159 89 D CA 0.577 54.593 54.000 0.027 0.000 0.875 89 D CB -0.679 40.129 40.800 0.014 0.000 0.946 89 D HN 0.208 nan 8.370 nan 0.000 0.411 90 I N 1.795 122.413 120.570 0.081 0.000 2.395 90 I HA 0.206 4.377 4.170 0.001 0.000 0.289 90 I C -1.689 174.454 176.117 0.045 0.000 1.023 90 I CA -1.734 59.644 61.300 0.130 0.000 1.350 90 I CB 0.773 38.941 38.000 0.280 0.000 1.409 90 I HN -0.084 nan 8.210 nan 0.000 0.507 91 P HA 0.042 nan 4.420 nan 0.000 0.267 91 P C 0.666 177.808 177.300 -0.263 0.000 1.205 91 P CA -0.148 62.906 63.100 -0.078 0.000 0.765 91 P CB 0.518 32.203 31.700 -0.025 0.000 0.828 92 T N -1.688 112.621 114.554 -0.409 0.000 3.107 92 T HA 0.056 4.407 4.350 0.001 0.000 0.249 92 T C 0.849 175.303 174.700 -0.410 0.000 1.096 92 T CA -0.176 61.466 62.100 -0.764 0.000 1.012 92 T CB -0.308 68.182 68.868 -0.630 0.000 0.977 92 T HN 0.359 nan 8.240 nan 0.000 0.527 93 S N 2.156 117.727 115.700 -0.214 0.000 2.568 93 S HA 0.125 4.595 4.470 0.001 0.000 0.282 93 S C 0.258 174.819 174.600 -0.064 0.000 1.338 93 S CA -0.686 57.450 58.200 -0.107 0.000 1.045 93 S CB 0.283 63.445 63.200 -0.063 0.000 0.873 93 S HN 0.766 nan 8.310 nan 0.000 0.516 94 E N 3.464 123.646 120.200 -0.029 0.000 2.283 94 E HA 0.525 4.876 4.350 0.001 0.000 0.267 94 E C -0.702 175.902 176.600 0.006 0.000 1.045 94 E CA -0.968 55.435 56.400 0.004 0.000 0.884 94 E CB 0.508 30.217 29.700 0.016 0.000 1.106 94 E HN 0.434 nan 8.360 nan 0.000 0.408 95 L N 1.206 122.434 121.223 0.009 0.000 2.454 95 L HA 0.305 4.645 4.340 0.001 0.000 0.256 95 L C 0.234 177.114 176.870 0.016 0.000 1.136 95 L CA -0.073 54.773 54.840 0.010 0.000 0.804 95 L CB 1.513 43.573 42.059 0.002 0.000 1.181 95 L HN 0.697 nan 8.230 nan 0.000 0.469 96 T N 1.025 115.593 114.554 0.022 0.000 2.867 96 T HA 0.288 4.638 4.350 0.001 0.000 0.282 96 T C 1.502 176.222 174.700 0.033 0.000 1.000 96 T CA -0.550 61.569 62.100 0.031 0.000 1.042 96 T CB 0.959 69.849 68.868 0.037 0.000 0.973 96 T HN 0.441 nan 8.240 nan 0.000 0.465 97 L N 1.764 123.009 121.223 0.037 0.000 2.198 97 L HA -0.271 4.070 4.340 0.001 0.000 0.218 97 L C 2.619 179.515 176.870 0.042 0.000 1.084 97 L CA 1.687 56.549 54.840 0.036 0.000 0.779 97 L CB -0.211 41.880 42.059 0.055 0.000 0.890 97 L HN 0.646 nan 8.230 nan 0.000 0.439 98 K N -0.565 119.885 120.400 0.083 0.000 2.067 98 K HA -0.115 4.205 4.320 0.001 0.000 0.203 98 K C 1.885 178.572 176.600 0.146 0.000 1.048 98 K CA 0.949 57.332 56.287 0.161 0.000 0.954 98 K CB 0.098 32.684 32.500 0.143 0.000 0.737 98 K HN 0.368 nan 8.250 nan 0.000 0.444 99 E N 0.466 120.715 120.200 0.082 0.000 2.007 99 E HA -0.193 4.158 4.350 0.001 0.000 0.194 99 E C 2.022 178.637 176.600 0.026 0.000 0.999 99 E CA 1.189 57.625 56.400 0.060 0.000 0.811 99 E CB -0.222 29.502 29.700 0.039 0.000 0.762 99 E HN 0.341 nan 8.360 nan 0.000 0.450 100 A N 1.577 124.397 122.820 0.000 0.000 1.986 100 A HA -0.196 4.125 4.320 0.001 0.000 0.220 100 A C 2.188 179.717 177.584 -0.093 0.000 1.171 100 A CA 1.163 53.184 52.037 -0.027 0.000 0.640 100 A CB -0.480 18.509 19.000 -0.017 0.000 0.811 100 A HN 0.146 nan 8.150 nan 0.000 0.451 101 L N -2.590 118.527 121.223 -0.178 0.000 2.068 101 L HA -0.057 4.284 4.340 0.001 0.000 0.204 101 L C 1.383 177.874 176.870 -0.632 0.000 1.076 101 L CA 1.761 56.302 54.840 -0.498 0.000 0.753 101 L CB -0.736 40.855 42.059 -0.780 0.000 0.910 101 L HN 0.623 nan 8.230 nan 0.000 0.439 102 Y N -0.893 119.412 120.300 0.008 0.000 2.682 102 Y HA 0.443 4.994 4.550 0.001 0.000 0.251 102 Y C 1.087 176.987 175.900 -0.000 0.000 1.172 102 Y CA 0.026 58.127 58.100 0.003 0.000 1.186 102 Y CB 0.364 38.827 38.460 0.004 0.000 1.216 102 Y HN 0.233 nan 8.280 nan 0.000 0.540 103 G N 0.911 109.756 108.800 0.075 0.000 2.755 103 G HA2 -0.002 3.958 3.960 0.001 0.000 0.686 103 G HA3 -0.002 3.958 3.960 0.001 0.000 0.686 103 G C -0.633 174.298 174.900 0.051 0.000 1.427 103 G CA -0.585 44.542 45.100 0.044 0.000 0.873 103 G HN 0.616 nan 8.290 nan 0.000 0.580 104 V N -2.715 117.216 119.914 0.028 0.000 3.139 104 V HA 0.883 5.003 4.120 0.001 0.000 0.310 104 V C 0.305 176.409 176.094 0.018 0.000 1.260 104 V CA -0.157 62.160 62.300 0.028 0.000 1.064 104 V CB 1.899 33.739 31.823 0.028 0.000 1.160 104 V HN 1.267 nan 8.190 nan 0.000 0.470 105 D N 0.132 120.544 120.400 0.020 0.000 2.342 105 D HA 0.453 5.094 4.640 0.001 0.000 0.260 105 D C 0.800 177.112 176.300 0.021 0.000 1.278 105 D CA 0.768 54.779 54.000 0.018 0.000 0.910 105 D CB 0.648 41.460 40.800 0.021 0.000 1.079 105 D HN 1.516 nan 8.370 nan 0.000 0.496 106 G N 2.127 110.933 108.800 0.010 0.000 3.031 106 G HA2 -0.187 3.774 3.960 0.001 0.000 0.198 106 G HA3 -0.187 3.774 3.960 0.001 0.000 0.198 106 G C -0.180 174.670 174.900 -0.083 0.000 1.242 106 G CA -0.428 44.678 45.100 0.011 0.000 0.878 106 G HN 0.480 nan 8.290 nan 0.000 0.493 107 L N 1.701 122.880 121.223 -0.075 0.000 2.387 107 L HA 0.707 5.048 4.340 0.001 0.000 0.266 107 L C -0.164 176.652 176.870 -0.089 0.000 1.059 107 L CA -0.252 54.513 54.840 -0.125 0.000 0.801 107 L CB 1.254 43.286 42.059 -0.044 0.000 1.223 107 L HN 0.381 nan 8.230 nan 0.000 0.456 108 E N 2.312 122.455 120.200 -0.095 0.000 2.234 108 E HA 0.351 4.701 4.350 0.001 0.000 0.266 108 E C -2.356 174.231 176.600 -0.022 0.000 0.877 108 E CA -1.806 54.567 56.400 -0.045 0.000 0.758 108 E CB 1.634 31.303 29.700 -0.050 0.000 1.170 108 E HN 0.327 nan 8.360 nan 0.000 0.415 109 P HA -0.067 nan 4.420 nan 0.000 0.261 109 P C 0.455 177.744 177.300 -0.019 0.000 1.165 109 P CA 0.288 63.396 63.100 0.014 0.000 0.759 109 P CB 0.055 31.809 31.700 0.089 0.000 0.772 110 I N -0.884 119.651 120.570 -0.058 0.000 2.919 110 I HA -0.049 4.122 4.170 0.001 0.000 0.303 110 I C 0.531 176.626 176.117 -0.037 0.000 1.221 110 I CA 0.055 61.323 61.300 -0.053 0.000 1.444 110 I CB -0.092 37.862 38.000 -0.077 0.000 1.331 110 I HN 0.164 nan 8.210 nan 0.000 0.572 111 D N 6.441 126.824 120.400 -0.028 0.000 2.401 111 D HA 0.145 4.785 4.640 0.001 0.000 0.254 111 D C 0.655 176.940 176.300 -0.026 0.000 1.192 111 D CA -0.079 53.908 54.000 -0.021 0.000 0.885 111 D CB 0.693 41.480 40.800 -0.022 0.000 1.147 111 D HN 0.553 nan 8.370 nan 0.000 0.478 112 I N 2.789 123.350 120.570 -0.016 0.000 3.826 112 I HA -0.002 4.169 4.170 0.001 0.000 0.319 112 I C 1.066 177.171 176.117 -0.021 0.000 1.394 112 I CA 0.057 61.345 61.300 -0.019 0.000 1.197 112 I CB -0.159 37.841 38.000 -0.001 0.000 1.096 112 I HN 0.266 nan 8.210 nan 0.000 0.409 113 T N -1.112 113.427 114.554 -0.025 0.000 2.969 113 T HA 0.078 4.429 4.350 0.001 0.000 0.250 113 T C 1.069 175.741 174.700 -0.046 0.000 1.021 113 T CA 0.186 62.268 62.100 -0.030 0.000 1.003 113 T CB 0.227 69.079 68.868 -0.027 0.000 1.040 113 T HN 0.278 nan 8.240 nan 0.000 0.492 114 T N 2.730 117.256 114.554 -0.047 0.000 2.754 114 T HA 0.372 4.722 4.350 0.001 0.000 0.286 114 T C 0.368 175.040 174.700 -0.048 0.000 0.997 114 T CA -0.665 61.398 62.100 -0.061 0.000 0.982 114 T CB 0.562 69.403 68.868 -0.045 0.000 1.027 114 T HN 0.120 nan 8.240 nan 0.000 0.529 115 S N 0.338 116.011 115.700 -0.045 0.000 2.565 115 S HA 0.447 4.918 4.470 0.001 0.000 0.274 115 S C 1.520 176.154 174.600 0.057 0.000 1.309 115 S CA -0.589 57.627 58.200 0.027 0.000 1.043 115 S CB 1.114 64.375 63.200 0.103 0.000 0.939 115 S HN 0.820 nan 8.310 nan 0.000 0.504 116 A N 2.425 125.283 122.820 0.063 0.000 1.968 116 A HA 0.453 4.774 4.320 0.001 0.000 0.217 116 A C 1.441 179.159 177.584 0.224 0.000 1.169 116 A CA 0.993 53.062 52.037 0.054 0.000 0.638 116 A CB -1.340 17.607 19.000 -0.088 0.000 0.812 116 A HN 1.862 nan 8.150 nan 0.000 0.446 117 G N -1.819 107.133 108.800 0.253 0.000 2.660 117 G HA2 -0.082 3.879 3.960 0.001 0.000 0.215 117 G HA3 -0.082 3.879 3.960 0.001 0.000 0.215 117 G C -0.132 174.917 174.900 0.248 0.000 1.345 117 G CA -0.268 44.995 45.100 0.272 0.000 0.877 117 G HN 1.227 nan 8.290 nan 0.000 0.549 118 F N 2.092 122.061 119.950 0.031 0.000 2.518 118 F HA 0.518 5.046 4.527 0.002 0.000 0.359 118 F C -0.821 174.768 175.800 -0.351 0.000 1.118 118 F CA -0.925 56.998 58.000 -0.127 0.000 1.287 118 F CB 1.616 40.548 39.000 -0.114 0.000 1.132 118 F HN 0.217 nan 8.300 nan 0.000 0.587 119 P HA 0.012 nan 4.420 nan 0.000 0.261 119 P C 0.710 177.551 177.300 -0.765 0.000 1.268 119 P CA 0.713 62.815 63.100 -1.662 0.000 0.833 119 P CB -0.127 30.364 31.700 -2.015 0.000 1.231 120 Y N -0.030 120.070 120.300 -0.332 0.000 2.181 120 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 120 Y C 2.443 178.286 175.900 -0.094 0.000 1.179 120 Y CA 0.903 58.905 58.100 -0.163 0.000 1.179 120 Y CB -1.994 36.394 38.460 -0.121 0.000 0.973 120 Y HN -0.200 nan 8.280 nan 0.000 0.519 121 V N -0.072 119.893 119.914 0.085 0.000 2.332 121 V HA -0.305 3.816 4.120 0.001 0.000 0.248 121 V C 2.237 178.349 176.094 0.031 0.000 1.055 121 V CA 2.284 64.635 62.300 0.086 0.000 1.038 121 V CB -1.026 30.863 31.823 0.109 0.000 0.651 121 V HN 0.608 nan 8.190 nan 0.000 0.450 122 S N -0.986 114.695 115.700 -0.031 0.000 2.562 122 S HA 0.079 4.550 4.470 0.001 0.000 0.221 122 S C 1.318 175.896 174.600 -0.036 0.000 0.975 122 S CA 0.354 58.532 58.200 -0.037 0.000 0.918 122 S CB -0.064 63.101 63.200 -0.058 0.000 0.772 122 S HN 0.364 nan 8.310 nan 0.000 0.531 123 L N 1.477 122.680 121.223 -0.032 0.000 2.628 123 L HA 0.464 4.804 4.340 0.001 0.000 0.229 123 L C 1.890 178.792 176.870 0.052 0.000 1.137 123 L CA 0.580 55.429 54.840 0.016 0.000 0.909 123 L CB -0.720 41.362 42.059 0.039 0.000 1.137 123 L HN 0.483 nan 8.230 nan 0.000 0.470 124 G N -0.149 108.679 108.800 0.047 0.000 2.322 124 G HA2 -0.334 3.626 3.960 0.001 0.000 0.264 124 G HA3 -0.334 3.626 3.960 0.001 0.000 0.264 124 G C 0.755 175.689 174.900 0.057 0.000 0.992 124 G CA 0.512 45.643 45.100 0.052 0.000 0.624 124 G HN 0.301 nan 8.290 nan 0.000 0.543 125 I N 2.212 122.826 120.570 0.074 0.000 2.436 125 I HA 0.406 4.577 4.170 0.001 0.000 0.289 125 I C 0.823 176.947 176.117 0.011 0.000 1.083 125 I CA 0.012 61.344 61.300 0.054 0.000 1.372 125 I CB 0.239 38.295 38.000 0.093 0.000 1.408 125 I HN 0.514 nan 8.210 nan 0.000 0.516 126 K N 7.564 127.944 120.400 -0.032 0.000 2.450 126 K HA 0.487 4.808 4.320 0.001 0.000 0.248 126 K C 0.513 177.029 176.600 -0.139 0.000 1.056 126 K CA -0.972 55.279 56.287 -0.059 0.000 0.974 126 K CB 1.057 33.549 32.500 -0.014 0.000 1.334 126 K HN 0.264 nan 8.250 nan 0.000 0.516 127 K N 0.692 121.019 120.400 -0.122 0.000 2.097 127 K HA -0.117 4.203 4.320 0.001 0.000 0.206 127 K C 2.061 178.599 176.600 -0.104 0.000 1.049 127 K CA 1.512 57.712 56.287 -0.146 0.000 0.933 127 K CB -0.199 32.243 32.500 -0.096 0.000 0.717 127 K HN 0.478 nan 8.250 nan 0.000 0.442 128 R N 0.981 121.446 120.500 -0.058 0.000 2.120 128 R HA -0.093 4.248 4.340 0.001 0.000 0.234 128 R C 1.851 178.139 176.300 -0.020 0.000 1.123 128 R CA 1.325 57.411 56.100 -0.023 0.000 0.975 128 R CB -0.137 30.158 30.300 -0.008 0.000 0.866 128 R HN 0.222 nan 8.270 nan 0.000 0.446 129 D N 0.349 120.722 120.400 -0.045 0.000 2.178 129 D HA -0.113 4.527 4.640 0.001 0.000 0.202 129 D C 1.696 177.979 176.300 -0.028 0.000 0.974 129 D CA 1.045 55.029 54.000 -0.025 0.000 0.841 129 D CB 0.132 40.912 40.800 -0.033 0.000 0.953 129 D HN 0.189 nan 8.370 nan 0.000 0.478 130 I N 0.263 120.771 120.570 -0.103 0.000 2.703 130 I HA 0.015 4.186 4.170 0.001 0.000 0.259 130 I C 1.000 177.127 176.117 0.017 0.000 1.151 130 I CA 0.417 61.666 61.300 -0.084 0.000 1.470 130 I CB -0.326 37.522 38.000 -0.252 0.000 1.112 130 I HN -0.137 nan 8.210 nan 0.000 0.437 131 L N 2.436 123.671 121.223 0.020 0.000 2.276 131 L HA 0.329 4.670 4.340 0.001 0.000 0.286 131 L C 0.148 177.105 176.870 0.144 0.000 1.024 131 L CA -0.040 54.876 54.840 0.125 0.000 0.826 131 L CB 0.812 42.912 42.059 0.069 0.000 1.211 131 L HN 0.079 nan 8.230 nan 0.000 0.422 132 N N 2.958 121.762 118.700 0.174 0.000 2.469 132 N HA 0.092 4.833 4.740 0.001 0.000 0.253 132 N C 0.652 176.135 175.510 -0.045 0.000 0.970 132 N CA -0.332 52.752 53.050 0.056 0.000 0.940 132 N CB 1.695 40.191 38.487 0.015 0.000 1.128 132 N HN 0.600 nan 8.380 nan 0.000 0.503 133 K N 2.918 123.307 120.400 -0.017 0.000 2.062 133 K HA -0.038 4.283 4.320 0.001 0.000 0.205 133 K C 1.207 177.683 176.600 -0.206 0.000 1.051 133 K CA 1.364 57.594 56.287 -0.095 0.000 0.941 133 K CB 0.069 32.585 32.500 0.025 0.000 0.719 133 K HN 0.375 nan 8.250 nan 0.000 0.440 134 E N 0.332 120.458 120.200 -0.123 0.000 2.106 134 E HA -0.087 4.264 4.350 0.001 0.000 0.192 134 E C 1.757 178.271 176.600 -0.143 0.000 0.984 134 E CA 1.781 58.116 56.400 -0.108 0.000 0.806 134 E CB -0.063 29.601 29.700 -0.060 0.000 0.750 134 E HN 0.424 nan 8.360 nan 0.000 0.458 135 T N 0.275 114.734 114.554 -0.158 0.000 2.896 135 T HA -0.096 4.254 4.350 0.001 0.000 0.263 135 T C 0.171 174.729 174.700 -0.235 0.000 1.050 135 T CA 0.518 62.531 62.100 -0.145 0.000 1.140 135 T CB -0.001 68.815 68.868 -0.087 0.000 0.877 135 T HN 0.183 nan 8.240 nan 0.000 0.457 136 Q N 1.345 120.849 119.800 -0.494 0.000 2.460 136 Q HA -0.161 4.180 4.340 0.001 0.000 0.311 136 Q C -0.785 175.052 176.000 -0.272 0.000 1.396 136 Q CA 0.146 55.439 55.803 -0.849 0.000 0.838 136 Q CB -1.635 26.803 28.738 -0.500 0.000 1.140 136 Q HN 0.528 nan 8.270 nan 0.000 0.415 137 D N 0.226 120.576 120.400 -0.084 0.000 2.345 137 D HA 0.229 4.870 4.640 0.001 0.000 0.247 137 D C 1.035 177.487 176.300 0.252 0.000 1.108 137 D CA 0.784 54.848 54.000 0.105 0.000 0.894 137 D CB 0.936 41.790 40.800 0.090 0.000 1.203 137 D HN 0.259 nan 8.370 nan 0.000 0.430 138 T N -0.618 114.040 114.554 0.174 0.000 3.111 138 T HA 0.152 4.503 4.350 0.001 0.000 0.284 138 T C 1.115 175.899 174.700 0.140 0.000 0.983 138 T CA -0.375 61.824 62.100 0.164 0.000 0.900 138 T CB 0.042 68.993 68.868 0.139 0.000 1.132 138 T HN 0.471 nan 8.240 nan 0.000 0.531 139 E N 1.796 122.077 120.200 0.136 0.000 2.086 139 E HA 0.020 4.371 4.350 0.001 0.000 0.190 139 E C 1.886 178.617 176.600 0.217 0.000 0.975 139 E CA 0.661 57.142 56.400 0.136 0.000 0.813 139 E CB 0.085 29.840 29.700 0.091 0.000 0.768 139 E HN 0.440 nan 8.360 nan 0.000 0.457 140 K N -0.054 120.488 120.400 0.237 0.000 2.057 140 K HA -0.144 4.177 4.320 0.001 0.000 0.206 140 K C 2.054 178.879 176.600 0.375 0.000 1.050 140 K CA 1.484 57.984 56.287 0.355 0.000 0.935 140 K CB -0.148 32.506 32.500 0.256 0.000 0.715 140 K HN 0.126 nan 8.250 nan 0.000 0.439 141 M N 1.694 121.426 119.600 0.220 0.000 2.066 141 M HA -0.151 4.329 4.480 0.001 0.000 0.259 141 M C 1.994 178.418 176.300 0.206 0.000 1.074 141 M CA 1.785 57.185 55.300 0.167 0.000 1.114 141 M CB -0.294 32.354 32.600 0.080 0.000 1.306 141 M HN -0.172 nan 8.290 nan 0.000 0.411 142 K N -0.392 120.116 120.400 0.180 0.000 2.127 142 K HA -0.225 4.096 4.320 0.001 0.000 0.208 142 K C 1.908 178.637 176.600 0.214 0.000 1.047 142 K CA 2.037 58.422 56.287 0.164 0.000 0.927 142 K CB -0.886 31.694 32.500 0.134 0.000 0.716 142 K HN 0.500 nan 8.250 nan 0.000 0.450 143 F N -0.587 119.409 119.950 0.077 0.000 2.014 143 F HA -0.253 4.275 4.527 0.001 0.000 0.295 143 F C 1.523 177.305 175.800 -0.030 0.000 1.145 143 F CA 1.328 59.323 58.000 -0.008 0.000 1.178 143 F CB -0.323 38.648 39.000 -0.048 0.000 0.972 143 F HN 0.030 nan 8.300 nan 0.000 0.476 144 Y N 0.992 121.101 120.300 -0.319 0.000 2.569 144 Y HA -0.171 4.380 4.550 0.001 0.000 0.293 144 Y C 2.093 177.947 175.900 -0.077 0.000 1.144 144 Y CA 0.774 58.655 58.100 -0.365 0.000 1.321 144 Y CB -0.315 38.120 38.460 -0.042 0.000 0.982 144 Y HN 0.200 nan 8.280 nan 0.000 0.558 145 L N -0.920 120.382 121.223 0.132 0.000 2.102 145 L HA -0.158 4.183 4.340 0.001 0.000 0.202 145 L C 2.031 178.945 176.870 0.073 0.000 1.076 145 L CA 1.108 56.026 54.840 0.130 0.000 0.761 145 L CB -0.433 41.700 42.059 0.124 0.000 0.921 145 L HN 0.125 nan 8.230 nan 0.000 0.444 146 D N 0.353 120.782 120.400 0.048 0.000 2.144 146 D HA -0.198 4.443 4.640 0.001 0.000 0.199 146 D C 2.072 178.354 176.300 -0.031 0.000 0.984 146 D CA 1.145 55.166 54.000 0.034 0.000 0.834 146 D CB 0.261 41.105 40.800 0.073 0.000 0.955 146 D HN 0.182 nan 8.370 nan 0.000 0.465 147 K N -0.703 119.594 120.400 -0.171 0.000 1.973 147 K HA -0.156 4.164 4.320 0.001 0.000 0.210 147 K C 1.822 178.282 176.600 -0.234 0.000 1.045 147 K CA 1.126 57.201 56.287 -0.354 0.000 0.937 147 K CB -0.092 31.881 32.500 -0.877 0.000 0.721 147 K HN 0.087 nan 8.250 nan 0.000 0.438 148 Y N -0.028 120.242 120.300 -0.050 0.000 2.510 148 Y HA 0.240 4.791 4.550 0.001 0.000 0.273 148 Y C 1.252 177.171 175.900 0.031 0.000 1.119 148 Y CA 0.329 58.415 58.100 -0.023 0.000 1.286 148 Y CB 0.170 38.585 38.460 -0.074 0.000 1.061 148 Y HN 0.496 nan 8.280 nan 0.000 0.542 149 G N 1.356 110.261 108.800 0.174 0.000 2.642 149 G HA2 -0.250 3.711 3.960 0.001 0.000 0.231 149 G HA3 -0.250 3.711 3.960 0.001 0.000 0.231 149 G C -0.311 174.676 174.900 0.145 0.000 1.338 149 G CA -0.201 44.979 45.100 0.135 0.000 0.883 149 G HN 0.458 nan 8.290 nan 0.000 0.570 150 I N -4.164 116.474 120.570 0.114 0.000 3.108 150 I HA 0.881 5.051 4.170 0.001 0.000 0.312 150 I C 0.394 176.562 176.117 0.084 0.000 1.095 150 I CA 0.060 61.423 61.300 0.105 0.000 1.000 150 I CB 2.298 40.352 38.000 0.090 0.000 1.229 150 I HN 0.960 nan 8.210 nan 0.000 0.454 151 D N 0.768 121.212 120.400 0.073 0.000 3.051 151 D HA -0.111 4.530 4.640 0.001 0.000 0.218 151 D C -0.785 175.533 176.300 0.031 0.000 1.129 151 D CA 0.393 54.421 54.000 0.046 0.000 0.868 151 D CB -0.558 40.264 40.800 0.037 0.000 1.100 151 D HN 0.422 nan 8.370 nan 0.000 0.429 152 L N 0.596 121.850 121.223 0.052 0.000 2.473 152 L HA 0.412 4.753 4.340 0.001 0.000 0.268 152 L C -1.041 175.781 176.870 -0.079 0.000 1.215 152 L CA -0.934 53.915 54.840 0.015 0.000 0.823 152 L CB -0.572 41.589 42.059 0.170 0.000 1.099 152 L HN 0.024 nan 8.230 nan 0.000 0.483 153 P HA 0.183 nan 4.420 nan 0.000 0.275 153 P C -1.051 176.174 177.300 -0.126 0.000 1.270 153 P CA -0.381 62.556 63.100 -0.273 0.000 0.791 153 P CB 0.621 32.011 31.700 -0.517 0.000 1.089 154 L N -0.102 121.078 121.223 -0.072 0.000 2.313 154 L HA 0.334 4.675 4.340 0.001 0.000 0.283 154 L C -0.163 176.797 176.870 0.149 0.000 1.013 154 L CA -1.196 53.695 54.840 0.085 0.000 0.816 154 L CB 1.917 44.071 42.059 0.158 0.000 1.236 154 L HN 0.033 nan 8.230 nan 0.000 0.419 155 V N 2.119 122.142 119.914 0.182 0.000 2.455 155 V HA 0.142 4.263 4.120 0.001 0.000 0.273 155 V C 0.485 176.697 176.094 0.197 0.000 1.045 155 V CA -0.089 62.306 62.300 0.159 0.000 0.976 155 V CB 1.053 32.962 31.823 0.142 0.000 0.993 155 V HN 0.725 nan 8.190 nan 0.000 0.475 156 T N 6.049 120.706 114.554 0.173 0.000 3.016 156 T HA 0.414 4.764 4.350 0.001 0.000 0.335 156 T C -0.233 174.575 174.700 0.179 0.000 1.176 156 T CA -0.017 62.191 62.100 0.180 0.000 0.987 156 T CB -0.413 68.546 68.868 0.152 0.000 1.073 156 T HN 0.428 nan 8.240 nan 0.000 0.547 157 Y N 2.027 122.393 120.300 0.110 0.000 2.330 157 Y HA 0.348 4.899 4.550 0.001 0.000 0.341 157 Y C 0.823 176.738 175.900 0.025 0.000 1.278 157 Y CA -0.969 57.192 58.100 0.101 0.000 1.453 157 Y CB 0.582 39.076 38.460 0.058 0.000 1.342 157 Y HN 0.357 nan 8.280 nan 0.000 0.590 158 I N 2.829 123.529 120.570 0.216 0.000 2.354 158 I HA 0.246 4.417 4.170 0.001 0.000 0.292 158 I C -0.646 175.503 176.117 0.053 0.000 0.989 158 I CA -0.996 60.338 61.300 0.055 0.000 1.188 158 I CB 1.037 39.062 38.000 0.042 0.000 1.342 158 I HN 0.633 nan 8.210 nan 0.000 0.457 159 K N 5.688 126.078 120.400 -0.017 0.000 2.416 159 K HA 0.025 4.346 4.320 0.001 0.000 0.283 159 K C -0.462 176.111 176.600 -0.044 0.000 1.037 159 K CA -0.050 56.215 56.287 -0.036 0.000 0.995 159 K CB 0.366 32.826 32.500 -0.067 0.000 0.938 159 K HN 0.493 nan 8.250 nan 0.000 0.475 160 D N 4.622 124.997 120.400 -0.041 0.000 2.380 160 D HA 0.148 4.788 4.640 0.001 0.000 0.230 160 D C -1.139 175.111 176.300 -0.083 0.000 1.154 160 D CA -0.073 53.895 54.000 -0.054 0.000 0.859 160 D CB 0.402 41.184 40.800 -0.029 0.000 1.045 160 D HN 0.666 nan 8.370 nan 0.000 0.495 161 E N 1.898 122.029 120.200 -0.115 0.000 2.409 161 E HA 0.269 4.620 4.350 0.001 0.000 0.280 161 E C -1.034 175.449 176.600 -0.195 0.000 1.079 161 E CA -1.008 55.308 56.400 -0.139 0.000 0.840 161 E CB 0.391 30.025 29.700 -0.110 0.000 1.309 161 E HN 0.016 nan 8.360 nan 0.000 0.447 162 L N 1.501 122.590 121.223 -0.223 0.000 2.453 162 L HA 0.380 4.721 4.340 0.001 0.000 0.272 162 L C 0.196 176.961 176.870 -0.174 0.000 1.182 162 L CA 0.353 55.026 54.840 -0.278 0.000 0.858 162 L CB -0.524 41.382 42.059 -0.254 0.000 1.120 162 L HN 0.590 nan 8.230 nan 0.000 0.474 163 R N 1.019 121.420 120.500 -0.165 0.000 2.725 163 R HA 0.363 4.704 4.340 0.001 0.000 0.277 163 R C -0.305 175.956 176.300 -0.065 0.000 0.987 163 R CA -0.801 55.239 56.100 -0.100 0.000 0.901 163 R CB 1.888 32.132 30.300 -0.094 0.000 1.207 163 R HN 0.722 nan 8.270 nan 0.000 0.463 164 S N -0.178 115.501 115.700 -0.036 0.000 2.573 164 S HA 0.026 4.497 4.470 0.001 0.000 0.277 164 S C 1.559 176.158 174.600 -0.002 0.000 1.346 164 S CA -0.542 57.654 58.200 -0.007 0.000 1.034 164 S CB 0.659 63.857 63.200 -0.004 0.000 0.879 164 S HN 0.325 nan 8.310 nan 0.000 0.528 165 V N 1.762 121.687 119.914 0.019 0.000 2.313 165 V HA -0.254 3.866 4.120 0.001 0.000 0.253 165 V C 2.198 178.299 176.094 0.011 0.000 1.070 165 V CA 2.458 64.773 62.300 0.024 0.000 1.057 165 V CB -1.246 30.601 31.823 0.039 0.000 0.653 165 V HN 0.846 nan 8.190 nan 0.000 0.450 166 D N 0.258 120.663 120.400 0.008 0.000 2.084 166 D HA -0.132 4.509 4.640 0.001 0.000 0.194 166 D C 2.182 178.479 176.300 -0.006 0.000 0.990 166 D CA 1.320 55.322 54.000 0.003 0.000 0.826 166 D CB -0.353 40.448 40.800 0.002 0.000 0.971 166 D HN 0.445 nan 8.370 nan 0.000 0.453 167 K N 0.350 120.740 120.400 -0.016 0.000 2.515 167 K HA -0.004 4.317 4.320 0.001 0.000 0.196 167 K C 1.804 178.384 176.600 -0.033 0.000 1.038 167 K CA 0.096 56.366 56.287 -0.029 0.000 0.967 167 K CB 0.357 32.833 32.500 -0.040 0.000 0.780 167 K HN 0.046 nan 8.250 nan 0.000 0.483 168 V N 1.772 121.671 119.914 -0.025 0.000 2.300 168 V HA -0.185 3.936 4.120 0.001 0.000 0.241 168 V C 2.354 178.441 176.094 -0.011 0.000 1.034 168 V CA 1.386 63.670 62.300 -0.026 0.000 1.021 168 V CB -0.484 31.326 31.823 -0.022 0.000 0.662 168 V HN 0.348 nan 8.190 nan 0.000 0.458 169 R N 0.762 121.261 120.500 -0.001 0.000 2.066 169 R HA -0.076 4.265 4.340 0.001 0.000 0.232 169 R C 1.938 178.242 176.300 0.006 0.000 1.131 169 R CA 1.361 57.465 56.100 0.007 0.000 0.955 169 R CB -0.978 29.330 30.300 0.013 0.000 0.851 169 R HN 0.333 nan 8.270 nan 0.000 0.432 170 L N 1.520 122.745 121.223 0.002 0.000 2.700 170 L HA 0.149 4.490 4.340 0.001 0.000 0.240 170 L C 1.105 177.974 176.870 -0.002 0.000 1.162 170 L CA 1.423 56.264 54.840 0.003 0.000 0.874 170 L CB -0.617 41.442 42.059 -0.000 0.000 1.001 170 L HN 0.690 nan 8.230 nan 0.000 0.447 171 G N -1.043 107.753 108.800 -0.006 0.000 2.203 171 G HA2 -0.349 3.612 3.960 0.001 0.000 0.263 171 G HA3 -0.349 3.612 3.960 0.001 0.000 0.263 171 G C 1.357 176.236 174.900 -0.036 0.000 1.012 171 G CA 0.460 45.554 45.100 -0.010 0.000 0.749 171 G HN 0.311 nan 8.290 nan 0.000 0.512 172 K N 0.748 121.120 120.400 -0.047 0.000 2.439 172 K HA 0.039 4.360 4.320 0.001 0.000 0.197 172 K C 1.690 178.229 176.600 -0.101 0.000 1.041 172 K CA 0.797 57.040 56.287 -0.073 0.000 0.970 172 K CB -0.263 32.200 32.500 -0.060 0.000 0.773 172 K HN 0.884 nan 8.250 nan 0.000 0.479 173 S N 2.787 118.434 115.700 -0.089 0.000 3.746 173 S HA -0.127 4.344 4.470 0.001 0.000 0.446 173 S C 0.187 174.700 174.600 -0.146 0.000 1.133 173 S CA -0.052 58.087 58.200 -0.101 0.000 1.060 173 S CB -0.293 62.861 63.200 -0.077 0.000 0.729 173 S HN 0.217 nan 8.310 nan 0.000 0.510 174 R N 2.707 123.117 120.500 -0.150 0.000 2.541 174 R HA 0.774 5.115 4.340 0.001 0.000 0.263 174 R C -0.353 175.828 176.300 -0.199 0.000 1.112 174 R CA -0.907 55.075 56.100 -0.197 0.000 1.170 174 R CB 0.188 30.385 30.300 -0.171 0.000 1.167 174 R HN 0.588 nan 8.270 nan 0.000 0.582 175 L N 1.339 122.413 121.223 -0.248 0.000 2.334 175 L HA 0.534 4.875 4.340 0.001 0.000 0.276 175 L C -0.001 176.791 176.870 -0.131 0.000 1.014 175 L CA -1.145 53.557 54.840 -0.229 0.000 0.815 175 L CB 1.603 43.422 42.059 -0.400 0.000 1.268 175 L HN 0.661 nan 8.230 nan 0.000 0.428 176 I N 0.301 120.846 120.570 -0.042 0.000 2.321 176 I HA 0.338 4.509 4.170 0.001 0.000 0.291 176 I C -0.352 175.809 176.117 0.074 0.000 0.998 176 I CA -0.286 61.016 61.300 0.004 0.000 1.227 176 I CB 1.313 39.309 38.000 -0.006 0.000 1.368 176 I HN 0.702 nan 8.210 nan 0.000 0.466 177 E N 6.750 126.987 120.200 0.061 0.000 2.079 177 E HA 0.522 4.873 4.350 0.001 0.000 0.252 177 E C -0.502 176.201 176.600 0.172 0.000 0.992 177 E CA -0.705 55.771 56.400 0.127 0.000 0.829 177 E CB 1.251 31.001 29.700 0.083 0.000 1.158 177 E HN 0.746 nan 8.360 nan 0.000 0.435 178 A N 2.422 125.369 122.820 0.212 0.000 2.363 178 A HA 0.309 4.630 4.320 0.001 0.000 0.270 178 A C 0.190 177.886 177.584 0.187 0.000 1.121 178 A CA -0.473 51.676 52.037 0.188 0.000 0.800 178 A CB 1.210 20.345 19.000 0.225 0.000 1.052 178 A HN 0.468 nan 8.150 nan 0.000 0.493 179 S N 1.051 116.842 115.700 0.151 0.000 2.585 179 S HA 0.433 4.904 4.470 0.001 0.000 0.277 179 S C 0.658 175.357 174.600 0.165 0.000 1.241 179 S CA -0.226 58.063 58.200 0.147 0.000 1.041 179 S CB 0.665 63.943 63.200 0.130 0.000 0.987 179 S HN 1.082 nan 8.310 nan 0.000 0.512 180 S N 2.880 118.689 115.700 0.181 0.000 2.568 180 S HA 0.064 4.535 4.470 0.001 0.000 0.282 180 S C 1.285 176.011 174.600 0.208 0.000 1.338 180 S CA -0.643 57.696 58.200 0.230 0.000 1.045 180 S CB 0.291 63.634 63.200 0.238 0.000 0.873 180 S HN 0.701 nan 8.310 nan 0.000 0.516 181 L N 5.305 126.673 121.223 0.241 0.000 2.083 181 L HA -0.049 4.292 4.340 0.001 0.000 0.209 181 L C 1.804 178.761 176.870 0.145 0.000 1.083 181 L CA 2.008 56.920 54.840 0.121 0.000 0.752 181 L CB -1.667 40.366 42.059 -0.043 0.000 0.899 181 L HN 0.803 nan 8.230 nan 0.000 0.433 182 N N 0.021 118.870 118.700 0.248 0.000 2.037 182 N HA -0.224 4.517 4.740 0.001 0.000 0.196 182 N C 1.638 177.237 175.510 0.148 0.000 1.034 182 N CA 1.893 55.068 53.050 0.207 0.000 0.861 182 N CB -0.306 38.328 38.487 0.245 0.000 1.039 182 N HN 0.418 nan 8.380 nan 0.000 0.427 183 D N -0.902 119.587 120.400 0.149 0.000 2.149 183 D HA -0.064 4.577 4.640 0.001 0.000 0.201 183 D C 2.019 178.393 176.300 0.122 0.000 0.972 183 D CA 0.960 55.035 54.000 0.125 0.000 0.835 183 D CB -0.255 40.617 40.800 0.120 0.000 0.966 183 D HN 0.316 nan 8.370 nan 0.000 0.476 184 S N 0.270 116.041 115.700 0.119 0.000 2.406 184 S HA -0.120 4.351 4.470 0.001 0.000 0.228 184 S C 2.270 176.926 174.600 0.094 0.000 1.020 184 S CA 1.414 59.681 58.200 0.112 0.000 0.965 184 S CB -0.525 62.729 63.200 0.090 0.000 0.798 184 S HN 0.166 nan 8.310 nan 0.000 0.488 185 V N 1.145 121.100 119.914 0.068 0.000 2.548 185 V HA -0.023 4.098 4.120 0.001 0.000 0.249 185 V C 2.349 178.476 176.094 0.055 0.000 1.055 185 V CA 2.074 64.399 62.300 0.041 0.000 1.065 185 V CB -1.693 30.139 31.823 0.014 0.000 0.681 185 V HN 0.553 nan 8.190 nan 0.000 0.462 186 N N 2.303 121.048 118.700 0.075 0.000 2.043 186 N HA -0.239 4.502 4.740 0.001 0.000 0.193 186 N C 1.897 177.448 175.510 0.068 0.000 1.037 186 N CA 3.187 56.281 53.050 0.073 0.000 0.851 186 N CB -0.546 37.991 38.487 0.085 0.000 1.027 186 N HN 0.767 nan 8.380 nan 0.000 0.422 187 M N -1.808 117.846 119.600 0.090 0.000 2.509 187 M HA 0.265 4.746 4.480 0.001 0.000 0.250 187 M C 1.871 178.191 176.300 0.034 0.000 1.132 187 M CA 0.462 55.816 55.300 0.089 0.000 1.080 187 M CB 0.101 32.792 32.600 0.153 0.000 1.408 187 M HN -0.040 nan 8.290 nan 0.000 0.484 188 R N 0.761 121.300 120.500 0.066 0.000 2.280 188 R HA 0.075 4.416 4.340 0.001 0.000 0.207 188 R C 1.767 178.037 176.300 -0.050 0.000 1.043 188 R CA 0.929 57.039 56.100 0.017 0.000 1.006 188 R CB -0.060 30.302 30.300 0.103 0.000 0.885 188 R HN 0.558 nan 8.270 nan 0.000 0.467 189 M N 0.072 119.663 119.600 -0.016 0.000 2.465 189 M HA 0.027 4.507 4.480 0.001 0.000 0.249 189 M C 0.739 177.038 176.300 -0.001 0.000 1.130 189 M CA 0.837 56.135 55.300 -0.004 0.000 1.067 189 M CB 0.622 33.233 32.600 0.020 0.000 1.394 189 M HN -0.058 nan 8.290 nan 0.000 0.483 190 K N -0.963 119.433 120.400 -0.007 0.000 2.558 190 K HA 0.237 4.557 4.320 0.001 0.000 0.215 190 K C 0.522 177.174 176.600 0.086 0.000 1.298 190 K CA 0.002 56.315 56.287 0.044 0.000 1.008 190 K CB 0.501 33.040 32.500 0.065 0.000 1.073 190 K HN 0.308 nan 8.250 nan 0.000 0.606 191 L N 1.375 122.540 121.223 -0.097 0.000 3.066 191 L HA 0.355 4.696 4.340 0.001 0.000 0.265 191 L C 1.536 178.020 176.870 -0.644 0.000 1.232 191 L CA -0.171 54.499 54.840 -0.284 0.000 1.031 191 L CB 1.030 42.882 42.059 -0.345 0.000 1.379 191 L HN 0.269 nan 8.230 nan 0.000 0.563 192 G N 0.425 109.006 108.800 -0.365 0.000 2.422 192 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 192 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 192 G C 1.193 176.027 174.900 -0.110 0.000 1.140 192 G CA 0.728 45.644 45.100 -0.308 0.000 0.775 192 G HN 0.379 nan 8.290 nan 0.000 0.545 193 N N -0.283 118.442 118.700 0.041 0.000 2.416 193 N HA 0.101 4.842 4.740 0.001 0.000 0.177 193 N C 1.939 177.590 175.510 0.235 0.000 1.036 193 N CA -0.084 53.061 53.050 0.157 0.000 0.901 193 N CB 0.007 38.600 38.487 0.177 0.000 0.976 193 N HN 0.144 nan 8.380 nan 0.000 0.444 194 L N 0.057 121.366 121.223 0.142 0.000 2.056 194 L HA -0.157 4.183 4.340 0.001 0.000 0.207 194 L C 1.153 178.098 176.870 0.126 0.000 1.078 194 L CA 1.835 56.661 54.840 -0.023 0.000 0.749 194 L CB -0.618 41.115 42.059 -0.544 0.000 0.901 194 L HN 0.219 nan 8.230 nan 0.000 0.433 195 Y N 0.462 120.740 120.300 -0.036 0.000 2.263 195 Y HA -0.173 4.377 4.550 0.001 0.000 0.292 195 Y C 2.720 178.757 175.900 0.228 0.000 1.130 195 Y CA 0.758 58.876 58.100 0.031 0.000 1.179 195 Y CB -1.060 37.387 38.460 -0.021 0.000 0.998 195 Y HN 0.213 nan 8.280 nan 0.000 0.532 196 K N 0.734 121.307 120.400 0.288 0.000 2.063 196 K HA -0.193 4.128 4.320 0.001 0.000 0.208 196 K C 2.198 178.949 176.600 0.252 0.000 1.048 196 K CA 1.422 57.836 56.287 0.211 0.000 0.928 196 K CB -0.231 32.348 32.500 0.130 0.000 0.713 196 K HN 0.252 nan 8.250 nan 0.000 0.442 197 A N 0.433 123.422 122.820 0.282 0.000 1.898 197 A HA -0.109 4.211 4.320 0.001 0.000 0.216 197 A C 1.921 179.654 177.584 0.249 0.000 1.181 197 A CA 1.147 53.335 52.037 0.252 0.000 0.620 197 A CB -0.659 18.512 19.000 0.285 0.000 0.819 197 A HN 0.328 nan 8.150 nan 0.000 0.442 198 F N -0.474 119.522 119.950 0.076 0.000 2.259 198 F HA -0.044 4.484 4.527 0.001 0.000 0.298 198 F C 2.240 177.979 175.800 -0.102 0.000 1.088 198 F CA 1.527 59.513 58.000 -0.024 0.000 1.358 198 F CB -0.630 38.323 39.000 -0.077 0.000 1.040 198 F HN 0.348 nan 8.300 nan 0.000 0.505 199 H N -1.202 117.953 119.070 0.142 0.000 2.436 199 H HA -0.019 4.537 4.556 0.001 0.000 0.294 199 H C 1.826 177.162 175.328 0.013 0.000 1.048 199 H CA 1.272 57.346 56.048 0.044 0.000 1.353 199 H CB -0.018 29.771 29.762 0.046 0.000 1.414 199 H HN 0.278 nan 8.280 nan 0.000 0.536 200 Q N -0.261 119.621 119.800 0.136 0.000 2.408 200 Q HA 0.070 4.411 4.340 0.001 0.000 0.205 200 Q C -0.116 175.898 176.000 0.023 0.000 0.919 200 Q CA 0.358 56.205 55.803 0.073 0.000 0.932 200 Q CB 0.558 29.343 28.738 0.079 0.000 1.058 200 Q HN 0.380 nan 8.270 nan 0.000 0.517 201 N N 1.041 119.731 118.700 -0.017 0.000 2.696 201 N HA 0.148 4.889 4.740 0.001 0.000 0.308 201 N C -2.775 172.665 175.510 -0.117 0.000 1.915 201 N CA -1.103 51.912 53.050 -0.059 0.000 0.906 201 N CB 1.030 39.468 38.487 -0.082 0.000 1.284 201 N HN 0.025 nan 8.380 nan 0.000 0.488 202 P HA 0.269 nan 4.420 nan 0.000 0.269 202 P C 0.308 177.600 177.300 -0.014 0.000 1.252 202 P CA 0.481 63.460 63.100 -0.202 0.000 0.780 202 P CB 1.139 32.560 31.700 -0.465 0.000 0.829 203 G N 1.211 110.045 108.800 0.057 0.000 2.393 203 G HA2 0.090 4.051 3.960 0.001 0.000 0.264 203 G HA3 0.090 4.051 3.960 0.001 0.000 0.264 203 G C -0.196 174.774 174.900 0.117 0.000 1.221 203 G CA -0.445 44.769 45.100 0.190 0.000 0.912 203 G HN 0.152 nan 8.290 nan 0.000 0.483 204 V N 0.874 120.848 119.914 0.101 0.000 3.623 204 V HA 0.269 4.390 4.120 0.001 0.000 0.271 204 V C 2.178 178.316 176.094 0.073 0.000 1.248 204 V CA 0.820 63.171 62.300 0.084 0.000 1.156 204 V CB -0.093 31.772 31.823 0.071 0.000 0.870 204 V HN 0.469 nan 8.190 nan 0.000 0.453 205 L N 0.017 121.260 121.223 0.034 0.000 2.189 205 L HA -0.021 4.319 4.340 0.001 0.000 0.199 205 L C 2.694 179.545 176.870 -0.032 0.000 1.074 205 L CA 1.812 56.654 54.840 0.004 0.000 0.783 205 L CB -0.325 41.717 42.059 -0.028 0.000 0.955 205 L HN 0.542 nan 8.230 nan 0.000 0.460 206 T N -3.101 111.367 114.554 -0.144 0.000 3.035 206 T HA -0.013 4.338 4.350 0.001 0.000 0.268 206 T C 1.371 176.075 174.700 0.007 0.000 1.109 206 T CA 0.601 62.500 62.100 -0.335 0.000 1.119 206 T CB -0.406 67.983 68.868 -0.798 0.000 0.900 206 T HN 0.495 nan 8.240 nan 0.000 0.503 207 G N 0.307 109.160 108.800 0.089 0.000 2.305 207 G HA2 -0.188 3.773 3.960 0.001 0.000 0.287 207 G HA3 -0.188 3.773 3.960 0.001 0.000 0.287 207 G C 0.030 174.997 174.900 0.112 0.000 1.036 207 G CA 0.319 45.499 45.100 0.134 0.000 0.887 207 G HN 0.815 nan 8.290 nan 0.000 0.505 208 S N -1.682 114.052 115.700 0.056 0.000 2.549 208 S HA 0.796 5.266 4.470 0.001 0.000 0.280 208 S C 0.646 175.264 174.600 0.029 0.000 1.109 208 S CA 0.366 58.592 58.200 0.043 0.000 0.905 208 S CB 1.884 65.076 63.200 -0.014 0.000 1.081 208 S HN 1.413 nan 8.310 nan 0.000 0.477 209 A N 1.443 124.282 122.820 0.030 0.000 2.456 209 A HA 0.372 4.692 4.320 0.001 0.000 0.237 209 A C 0.462 177.856 177.584 -0.317 0.000 1.217 209 A CA 0.054 52.101 52.037 0.017 0.000 0.962 209 A CB -0.330 19.047 19.000 0.629 0.000 1.079 209 A HN 1.141 nan 8.150 nan 0.000 0.536 210 V N -0.311 119.117 119.914 -0.810 0.000 2.644 210 V HA 0.378 4.499 4.120 0.001 0.000 0.303 210 V C 0.862 176.610 176.094 -0.576 0.000 1.058 210 V CA 0.252 61.841 62.300 -1.185 0.000 1.228 210 V CB -1.026 30.271 31.823 -0.878 0.000 0.861 210 V HN 1.840 nan 8.190 nan 0.000 0.484 211 G N 2.726 111.375 108.800 -0.251 0.000 2.531 211 G HA2 0.000 3.961 3.960 0.001 0.000 0.283 211 G HA3 0.000 3.961 3.960 0.001 0.000 0.283 211 G C -0.053 174.814 174.900 -0.056 0.000 1.068 211 G CA 0.052 45.108 45.100 -0.072 0.000 1.273 211 G HN 2.781 nan 8.290 nan 0.000 0.532 212 C N 0.080 119.397 119.300 0.028 0.000 2.891 212 C HA 0.727 5.188 4.460 0.001 0.000 0.342 212 C C -0.214 174.823 174.990 0.078 0.000 1.126 212 C CA -1.411 57.596 59.018 -0.019 0.000 1.322 212 C CB 2.027 29.622 27.740 -0.242 0.000 1.763 212 C HN 0.681 nan 8.230 nan 0.000 0.491 213 D N 3.896 124.346 120.400 0.083 0.000 2.346 213 D HA 0.330 4.971 4.640 0.001 0.000 0.260 213 D C -1.322 175.070 176.300 0.153 0.000 1.252 213 D CA -1.582 52.466 54.000 0.079 0.000 0.895 213 D CB 1.503 42.341 40.800 0.063 0.000 1.097 213 D HN 0.462 nan 8.370 nan 0.000 0.489 214 P HA -0.076 nan 4.420 nan 0.000 0.219 214 P C 0.911 178.196 177.300 -0.026 0.000 1.150 214 P CA 0.414 63.441 63.100 -0.123 0.000 0.814 214 P CB 0.383 31.579 31.700 -0.841 0.000 0.787 215 D N -0.509 119.888 120.400 -0.005 0.000 2.268 215 D HA -0.192 4.449 4.640 0.001 0.000 0.189 215 D C 1.914 178.519 176.300 0.508 0.000 1.010 215 D CA 2.055 56.239 54.000 0.307 0.000 0.862 215 D CB -0.794 40.193 40.800 0.311 0.000 0.943 215 D HN 0.131 nan 8.370 nan 0.000 0.451 216 V N -1.461 118.628 119.914 0.292 0.000 2.575 216 V HA 0.005 4.126 4.120 0.001 0.000 0.242 216 V C 2.090 178.476 176.094 0.486 0.000 1.045 216 V CA 0.817 63.270 62.300 0.254 0.000 1.065 216 V CB -0.571 31.206 31.823 -0.076 0.000 0.717 216 V HN 0.079 nan 8.190 nan 0.000 0.467 217 F N 0.191 120.358 119.950 0.360 0.000 2.269 217 F HA 0.004 4.532 4.527 0.001 0.000 0.301 217 F C 2.085 178.227 175.800 0.570 0.000 1.082 217 F CA 1.473 59.724 58.000 0.417 0.000 1.360 217 F CB -0.377 38.874 39.000 0.419 0.000 1.041 217 F HN 0.253 nan 8.300 nan 0.000 0.512 218 W N 0.537 121.977 121.300 0.234 0.000 2.321 218 W HA -0.213 4.448 4.660 0.002 0.000 0.306 218 W C 1.529 178.157 176.519 0.182 0.000 1.217 218 W CA 1.287 58.754 57.345 0.203 0.000 1.257 218 W CB -0.541 29.014 29.460 0.157 0.000 1.145 218 W HN -0.072 nan 8.180 nan 0.000 0.509 219 S N 0.403 116.372 115.700 0.448 0.000 3.227 219 S HA 0.155 4.626 4.470 0.001 0.000 0.249 219 S C 0.485 175.154 174.600 0.115 0.000 1.322 219 S CA 0.465 58.827 58.200 0.270 0.000 1.253 219 S CB 0.098 63.507 63.200 0.348 0.000 1.076 219 S HN 0.260 nan 8.310 nan 0.000 0.471 220 V N -1.153 118.742 119.914 -0.033 0.000 3.415 220 V HA 0.112 4.233 4.120 0.001 0.000 0.255 220 V C 0.971 176.916 176.094 -0.249 0.000 1.799 220 V CA 0.074 62.314 62.300 -0.099 0.000 1.041 220 V CB -0.787 31.036 31.823 0.001 0.000 0.945 220 V HN 0.438 nan 8.190 nan 0.000 0.347 221 I N 1.857 122.176 120.570 -0.418 0.000 2.151 221 I HA -0.103 4.068 4.170 0.001 0.000 0.243 221 I C -0.412 175.549 176.117 -0.260 0.000 1.080 221 I CA 2.549 63.606 61.300 -0.405 0.000 1.339 221 I CB -1.157 36.571 38.000 -0.454 0.000 1.039 221 I HN 0.385 nan 8.210 nan 0.000 0.409 222 P HA -0.069 nan 4.420 nan 0.000 0.222 222 P C 1.496 178.644 177.300 -0.253 0.000 1.147 222 P CA 1.177 63.930 63.100 -0.577 0.000 0.790 222 P CB -0.185 30.909 31.700 -1.010 0.000 0.780 223 C N -1.904 117.290 119.300 -0.177 0.000 2.450 223 C HA 0.030 4.491 4.460 0.001 0.000 0.279 223 C C 2.449 177.408 174.990 -0.052 0.000 1.335 223 C CA 0.441 59.403 59.018 -0.093 0.000 1.749 223 C CB -1.730 25.972 27.740 -0.063 0.000 1.963 223 C HN 0.148 nan 8.230 nan 0.000 0.501 224 L N -0.201 120.989 121.223 -0.055 0.000 2.127 224 L HA 0.147 4.488 4.340 0.001 0.000 0.203 224 L C 1.602 178.472 176.870 -0.001 0.000 1.080 224 L CA 1.469 56.297 54.840 -0.020 0.000 0.768 224 L CB -0.457 41.589 42.059 -0.021 0.000 0.924 224 L HN 0.202 nan 8.230 nan 0.000 0.444 225 M N 0.437 120.044 119.600 0.013 0.000 3.690 225 M HA 0.169 4.650 4.480 0.001 0.000 0.209 225 M C -0.650 175.695 176.300 0.075 0.000 1.403 225 M CA -0.128 55.196 55.300 0.040 0.000 1.621 225 M CB -1.048 31.579 32.600 0.044 0.000 1.056 225 M HN -0.055 nan 8.290 nan 0.000 0.593 226 D N 2.017 122.436 120.400 0.032 0.000 2.422 226 D HA 0.605 5.246 4.640 0.001 0.000 0.227 226 D C 0.713 177.011 176.300 -0.003 0.000 1.190 226 D CA 0.540 54.552 54.000 0.020 0.000 0.905 226 D CB 1.041 41.838 40.800 -0.004 0.000 1.034 226 D HN 0.675 nan 8.370 nan 0.000 0.507 227 G N 1.313 110.106 108.800 -0.011 0.000 2.364 227 G HA2 0.037 3.998 3.960 0.001 0.000 0.286 227 G HA3 0.037 3.998 3.960 0.001 0.000 0.286 227 G C -0.327 174.526 174.900 -0.077 0.000 1.241 227 G CA -0.707 44.376 45.100 -0.029 0.000 0.887 227 G HN 0.349 nan 8.290 nan 0.000 0.484 228 H N -1.018 118.014 119.070 -0.065 0.000 1.964 228 H HA 0.620 5.177 4.556 0.002 0.000 0.305 228 H C -0.389 174.843 175.328 -0.159 0.000 1.823 228 H CA 0.480 56.468 56.048 -0.100 0.000 1.402 228 H CB 0.564 30.273 29.762 -0.089 0.000 1.726 228 H HN 0.222 nan 8.280 nan 0.000 0.586 229 L N 0.630 121.817 121.223 -0.060 0.000 2.545 229 L HA 0.319 4.660 4.340 0.001 0.000 0.258 229 L C -1.174 175.558 176.870 -0.231 0.000 0.942 229 L CA -0.244 54.445 54.840 -0.252 0.000 0.855 229 L CB 2.134 43.901 42.059 -0.487 0.000 1.374 229 L HN 0.473 nan 8.230 nan 0.000 0.411 230 M N 2.405 121.829 119.600 -0.293 0.000 2.470 230 M HA 0.757 5.238 4.480 0.001 0.000 0.285 230 M C -1.127 174.836 176.300 -0.562 0.000 1.213 230 M CA -0.476 54.583 55.300 -0.402 0.000 0.901 230 M CB 2.694 35.121 32.600 -0.288 0.000 1.718 230 M HN 0.623 nan 8.290 nan 0.000 0.469 231 A N 1.896 124.244 122.820 -0.786 0.000 2.539 231 A HA 0.991 5.311 4.320 0.001 0.000 0.296 231 A C -1.922 175.150 177.584 -0.853 0.000 1.073 231 A CA -0.489 51.163 52.037 -0.642 0.000 0.700 231 A CB 1.435 20.242 19.000 -0.322 0.000 1.296 231 A HN 0.733 nan 8.150 nan 0.000 0.405 232 F N -0.053 119.913 119.950 0.027 0.000 2.664 232 F HA 0.738 5.265 4.527 0.001 0.000 0.317 232 F C -0.192 175.616 175.800 0.012 0.000 1.108 232 F CA -0.430 57.573 58.000 0.004 0.000 0.957 232 F CB 2.236 41.203 39.000 -0.055 0.000 1.365 232 F HN 0.592 nan 8.300 nan 0.000 0.475 233 D N -0.235 120.274 120.400 0.183 0.000 2.706 233 D HA 0.277 4.918 4.640 0.001 0.000 0.225 233 D C -1.890 174.489 176.300 0.132 0.000 1.241 233 D CA -0.300 53.799 54.000 0.165 0.000 0.784 233 D CB 2.317 43.165 40.800 0.079 0.000 1.521 233 D HN 0.467 nan 8.370 nan 0.000 0.461 234 Y N -0.007 120.322 120.300 0.049 0.000 2.528 234 Y HA 0.371 4.922 4.550 0.001 0.000 0.335 234 Y C 0.805 176.749 175.900 0.074 0.000 1.093 234 Y CA -1.023 57.136 58.100 0.098 0.000 1.134 234 Y CB 1.847 40.425 38.460 0.196 0.000 1.253 234 Y HN 0.194 nan 8.280 nan 0.000 0.478 235 S N 1.555 117.396 115.700 0.234 0.000 2.480 235 S HA 0.263 4.734 4.470 0.001 0.000 0.286 235 S C -0.364 174.317 174.600 0.136 0.000 1.180 235 S CA -0.888 57.393 58.200 0.135 0.000 1.075 235 S CB 0.490 63.736 63.200 0.076 0.000 0.996 235 S HN 0.801 nan 8.310 nan 0.000 0.487 236 N N 1.088 119.833 118.700 0.075 0.000 2.667 236 N HA -0.190 4.550 4.740 0.001 0.000 0.263 236 N C -0.025 175.524 175.510 0.066 0.000 1.038 236 N CA 0.603 53.666 53.050 0.022 0.000 0.749 236 N CB -1.142 37.315 38.487 -0.051 0.000 0.892 236 N HN 0.752 nan 8.380 nan 0.000 0.546 237 F N 1.504 121.421 119.950 -0.054 0.000 2.051 237 F HA -0.182 4.346 4.527 0.001 0.000 0.296 237 F C 1.972 177.696 175.800 -0.127 0.000 1.122 237 F CA 1.985 59.889 58.000 -0.160 0.000 1.201 237 F CB -0.048 38.778 39.000 -0.291 0.000 0.978 237 F HN 0.105 nan 8.300 nan 0.000 0.472 238 D N 0.576 120.927 120.400 -0.082 0.000 2.103 238 D HA -0.230 4.411 4.640 0.001 0.000 0.190 238 D C 2.334 178.559 176.300 -0.125 0.000 0.997 238 D CA 1.988 55.909 54.000 -0.132 0.000 0.833 238 D CB -0.947 39.849 40.800 -0.006 0.000 0.961 238 D HN 0.382 nan 8.370 nan 0.000 0.447 239 A N 0.453 123.190 122.820 -0.137 0.000 2.019 239 A HA -0.142 4.178 4.320 0.001 0.000 0.219 239 A C 2.135 179.716 177.584 -0.005 0.000 1.164 239 A CA 2.076 54.028 52.037 -0.142 0.000 0.644 239 A CB -0.561 18.169 19.000 -0.450 0.000 0.805 239 A HN 0.324 nan 8.150 nan 0.000 0.449 240 S N -1.233 114.434 115.700 -0.056 0.000 2.603 240 S HA 0.194 4.665 4.470 0.001 0.000 0.220 240 S C 0.350 174.979 174.600 0.049 0.000 0.967 240 S CA -0.130 58.077 58.200 0.012 0.000 0.920 240 S CB -0.424 62.787 63.200 0.017 0.000 0.773 240 S HN 0.156 nan 8.310 nan 0.000 0.529 241 L N 3.615 124.841 121.223 0.005 0.000 2.448 241 L HA 0.317 4.658 4.340 0.001 0.000 0.278 241 L C 0.257 177.353 176.870 0.377 0.000 1.201 241 L CA 0.240 55.160 54.840 0.134 0.000 1.036 241 L CB -0.539 41.495 42.059 -0.042 0.000 1.325 241 L HN 0.120 nan 8.230 nan 0.000 0.441 242 S N 5.029 120.935 115.700 0.343 0.000 2.563 242 S HA 0.025 4.496 4.470 0.001 0.000 0.284 242 S C -1.159 173.581 174.600 0.235 0.000 1.331 242 S CA -0.761 57.565 58.200 0.210 0.000 1.047 242 S CB 0.493 63.757 63.200 0.106 0.000 0.859 242 S HN 0.445 nan 8.310 nan 0.000 0.514 243 P HA -0.149 nan 4.420 nan 0.000 0.217 243 P C 1.376 178.762 177.300 0.143 0.000 1.148 243 P CA 0.801 63.970 63.100 0.115 0.000 0.834 243 P CB -0.172 31.501 31.700 -0.044 0.000 0.783 244 V N -2.045 117.825 119.914 -0.074 0.000 2.317 244 V HA -0.254 3.867 4.120 0.001 0.000 0.251 244 V C 2.089 178.071 176.094 -0.186 0.000 1.065 244 V CA 1.883 64.037 62.300 -0.243 0.000 1.049 244 V CB -1.819 29.657 31.823 -0.578 0.000 0.651 244 V HN 0.189 nan 8.190 nan 0.000 0.450 245 W N -0.921 120.389 121.300 0.017 0.000 2.374 245 W HA -0.054 4.607 4.660 0.001 0.000 0.288 245 W C 2.315 178.761 176.519 -0.123 0.000 1.218 245 W CA 0.428 57.715 57.345 -0.097 0.000 1.245 245 W CB -0.555 28.788 29.460 -0.195 0.000 1.126 245 W HN 0.173 nan 8.180 nan 0.000 0.545 246 F N -1.107 118.911 119.950 0.113 0.000 2.259 246 F HA -0.153 4.375 4.527 0.001 0.000 0.298 246 F C 2.277 178.074 175.800 -0.004 0.000 1.088 246 F CA 0.904 58.918 58.000 0.023 0.000 1.358 246 F CB -1.114 37.874 39.000 -0.020 0.000 1.040 246 F HN -0.332 nan 8.300 nan 0.000 0.505 247 V N -1.124 118.893 119.914 0.172 0.000 2.626 247 V HA -0.251 3.870 4.120 0.001 0.000 0.252 247 V C 1.973 178.104 176.094 0.063 0.000 1.067 247 V CA 1.527 63.872 62.300 0.076 0.000 1.081 247 V CB -0.435 31.400 31.823 0.020 0.000 0.686 247 V HN 0.537 nan 8.190 nan 0.000 0.468 248 C N -0.896 118.451 119.300 0.079 0.000 2.486 248 C HA 0.001 4.462 4.460 0.001 0.000 0.279 248 C C 2.449 177.505 174.990 0.110 0.000 1.302 248 C CA 0.625 59.704 59.018 0.101 0.000 1.720 248 C CB -0.800 27.036 27.740 0.160 0.000 2.030 248 C HN 0.614 nan 8.230 nan 0.000 0.490 249 L N 2.006 123.280 121.223 0.085 0.000 2.046 249 L HA -0.130 4.211 4.340 0.001 0.000 0.208 249 L C 2.449 179.344 176.870 0.042 0.000 1.077 249 L CA 2.191 57.063 54.840 0.054 0.000 0.747 249 L CB -1.102 40.923 42.059 -0.057 0.000 0.896 249 L HN 0.468 nan 8.230 nan 0.000 0.432 250 E N -0.368 119.851 120.200 0.033 0.000 2.031 250 E HA -0.308 4.043 4.350 0.001 0.000 0.193 250 E C 2.297 178.930 176.600 0.054 0.000 0.994 250 E CA 1.476 57.893 56.400 0.029 0.000 0.800 250 E CB -0.230 29.490 29.700 0.033 0.000 0.752 250 E HN 0.493 nan 8.360 nan 0.000 0.447 251 K N -0.077 120.360 120.400 0.063 0.000 2.160 251 K HA -0.164 4.157 4.320 0.001 0.000 0.206 251 K C 1.978 178.630 176.600 0.086 0.000 1.047 251 K CA 1.285 57.614 56.287 0.069 0.000 0.930 251 K CB 0.048 32.588 32.500 0.066 0.000 0.720 251 K HN 0.071 nan 8.250 nan 0.000 0.450 252 V N 1.038 121.014 119.914 0.103 0.000 2.283 252 V HA -0.214 3.907 4.120 0.001 0.000 0.243 252 V C 2.124 178.277 176.094 0.099 0.000 1.039 252 V CA 1.455 63.824 62.300 0.115 0.000 1.016 252 V CB -0.251 31.674 31.823 0.170 0.000 0.650 252 V HN 0.304 nan 8.190 nan 0.000 0.449 253 L N -0.214 121.059 121.223 0.082 0.000 2.131 253 L HA -0.174 4.167 4.340 0.001 0.000 0.210 253 L C 2.582 179.559 176.870 0.178 0.000 1.092 253 L CA 1.821 56.711 54.840 0.084 0.000 0.759 253 L CB -1.059 40.998 42.059 -0.003 0.000 0.903 253 L HN 0.391 nan 8.230 nan 0.000 0.435 254 T N -0.480 114.149 114.554 0.125 0.000 2.708 254 T HA -0.204 4.147 4.350 0.001 0.000 0.266 254 T C 1.884 176.651 174.700 0.111 0.000 1.037 254 T CA 1.277 63.446 62.100 0.115 0.000 1.146 254 T CB -0.125 68.790 68.868 0.078 0.000 0.865 254 T HN 0.298 nan 8.240 nan 0.000 0.435 255 K N 0.629 121.089 120.400 0.100 0.000 2.211 255 K HA 0.121 4.442 4.320 0.001 0.000 0.203 255 K C 2.192 178.851 176.600 0.099 0.000 1.050 255 K CA 0.655 56.992 56.287 0.083 0.000 0.945 255 K CB -0.260 32.283 32.500 0.071 0.000 0.732 255 K HN 0.297 nan 8.250 nan 0.000 0.451 256 L N -0.386 120.932 121.223 0.158 0.000 2.217 256 L HA -0.078 4.262 4.340 0.001 0.000 0.211 256 L C 1.153 178.132 176.870 0.182 0.000 1.107 256 L CA 1.050 56.024 54.840 0.223 0.000 0.783 256 L CB -0.065 42.224 42.059 0.383 0.000 0.919 256 L HN 0.535 nan 8.230 nan 0.000 0.442 257 G N -1.138 107.758 108.800 0.160 0.000 2.143 257 G HA2 -0.242 3.719 3.960 0.001 0.000 0.175 257 G HA3 -0.242 3.719 3.960 0.001 0.000 0.175 257 G C -0.103 174.757 174.900 -0.068 0.000 1.004 257 G CA -0.672 44.436 45.100 0.012 0.000 0.671 257 G HN 0.111 nan 8.290 nan 0.000 0.512 258 F N 2.091 122.053 119.950 0.021 0.000 2.377 258 F HA 0.648 5.176 4.527 0.001 0.000 0.360 258 F C 1.053 176.864 175.800 0.018 0.000 1.147 258 F CA -0.407 57.603 58.000 0.018 0.000 1.170 258 F CB 1.096 40.110 39.000 0.024 0.000 1.339 258 F HN 0.347 nan 8.300 nan 0.000 0.552 259 A N 2.430 125.319 122.820 0.115 0.000 2.522 259 A HA 0.478 4.799 4.320 0.001 0.000 0.256 259 A C 1.231 178.883 177.584 0.114 0.000 1.086 259 A CA 0.842 52.932 52.037 0.089 0.000 0.763 259 A CB -0.493 18.533 19.000 0.043 0.000 1.024 259 A HN 1.255 nan 8.150 nan 0.000 0.502 260 G N 1.131 109.993 108.800 0.104 0.000 2.624 260 G HA2 -0.172 3.789 3.960 0.001 0.000 0.190 260 G HA3 -0.172 3.789 3.960 0.001 0.000 0.190 260 G C 1.369 176.318 174.900 0.081 0.000 1.008 260 G CA 0.627 45.788 45.100 0.101 0.000 0.731 260 G HN 1.795 nan 8.290 nan 0.000 0.478 261 S N 1.463 117.218 115.700 0.090 0.000 2.462 261 S HA -0.097 4.374 4.470 0.001 0.000 0.243 261 S C 2.324 176.936 174.600 0.020 0.000 1.003 261 S CA 2.110 60.337 58.200 0.045 0.000 0.970 261 S CB -0.536 62.703 63.200 0.064 0.000 0.762 261 S HN 1.048 nan 8.310 nan 0.000 0.510 262 S N 2.519 118.237 115.700 0.031 0.000 2.400 262 S HA -0.020 4.451 4.470 0.001 0.000 0.232 262 S C 1.637 176.240 174.600 0.005 0.000 1.025 262 S CA 0.995 59.206 58.200 0.018 0.000 0.993 262 S CB -0.624 62.590 63.200 0.024 0.000 0.808 262 S HN 0.345 nan 8.310 nan 0.000 0.478 263 L N 1.741 122.970 121.223 0.010 0.000 2.129 263 L HA -0.087 4.254 4.340 0.001 0.000 0.212 263 L C 2.101 178.951 176.870 -0.033 0.000 1.087 263 L CA 1.185 56.027 54.840 0.004 0.000 0.757 263 L CB -1.331 40.746 42.059 0.030 0.000 0.896 263 L HN 0.296 nan 8.230 nan 0.000 0.434 264 I N -0.154 120.376 120.570 -0.067 0.000 2.264 264 I HA -0.317 3.854 4.170 0.001 0.000 0.248 264 I C 2.616 178.721 176.117 -0.020 0.000 1.111 264 I CA 1.418 62.665 61.300 -0.089 0.000 1.382 264 I CB -1.358 36.584 38.000 -0.097 0.000 1.060 264 I HN 0.554 nan 8.210 nan 0.000 0.418 265 Q N 0.692 120.473 119.800 -0.031 0.000 2.124 265 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 265 Q C 2.194 178.134 176.000 -0.101 0.000 0.977 265 Q CA 2.247 58.010 55.803 -0.066 0.000 0.850 265 Q CB -0.575 28.135 28.738 -0.046 0.000 0.901 265 Q HN 0.381 nan 8.270 nan 0.000 0.429 266 S N 0.459 116.120 115.700 -0.065 0.000 2.474 266 S HA -0.060 4.411 4.470 0.001 0.000 0.235 266 S C 1.725 176.279 174.600 -0.077 0.000 0.997 266 S CA 0.914 59.076 58.200 -0.063 0.000 0.949 266 S CB -0.390 62.797 63.200 -0.021 0.000 0.766 266 S HN 0.576 nan 8.310 nan 0.000 0.517 267 I N -0.727 119.800 120.570 -0.072 0.000 3.708 267 I HA 0.215 4.386 4.170 0.001 0.000 0.302 267 I C 2.494 178.503 176.117 -0.181 0.000 1.255 267 I CA -0.117 61.157 61.300 -0.043 0.000 1.362 267 I CB -0.903 37.141 38.000 0.073 0.000 1.100 267 I HN 0.353 nan 8.210 nan 0.000 0.434 268 C N 2.136 121.193 119.300 -0.406 0.000 2.581 268 C HA -0.018 4.443 4.460 0.001 0.000 0.287 268 C C 1.331 176.027 174.990 -0.490 0.000 1.241 268 C CA 0.921 59.405 59.018 -0.890 0.000 1.747 268 C CB -1.024 26.203 27.740 -0.855 0.000 2.090 268 C HN 0.467 nan 8.230 nan 0.000 0.460 269 N N 1.327 119.822 118.700 -0.342 0.000 2.422 269 N HA 0.323 5.064 4.740 0.001 0.000 0.264 269 N C -0.548 174.776 175.510 -0.311 0.000 1.063 269 N CA 0.541 53.420 53.050 -0.284 0.000 0.959 269 N CB 1.115 39.459 38.487 -0.238 0.000 1.087 269 N HN 0.762 nan 8.380 nan 0.000 0.483 270 T N -1.299 113.030 114.554 -0.374 0.000 2.883 270 T HA 0.363 4.714 4.350 0.001 0.000 0.301 270 T C -0.798 173.456 174.700 -0.743 0.000 1.158 270 T CA -0.882 60.921 62.100 -0.495 0.000 1.007 270 T CB 1.821 70.460 68.868 -0.381 0.000 1.186 270 T HN 0.345 nan 8.240 nan 0.000 0.499 271 H N 1.075 119.868 119.070 -0.462 0.000 2.472 271 H HA 0.483 5.039 4.556 0.001 0.000 0.338 271 H C -0.338 174.642 175.328 -0.580 0.000 1.133 271 H CA -0.400 55.385 56.048 -0.438 0.000 1.216 271 H CB 1.075 30.617 29.762 -0.366 0.000 1.497 271 H HN 0.613 nan 8.280 nan 0.000 0.500 272 H N 2.494 121.619 119.070 0.092 0.000 2.637 272 H HA 0.338 4.895 4.556 0.001 0.000 0.363 272 H C 0.049 175.461 175.328 0.140 0.000 1.131 272 H CA -0.628 55.486 56.048 0.109 0.000 1.183 272 H CB 2.223 32.079 29.762 0.156 0.000 1.637 272 H HN 0.488 nan 8.280 nan 0.000 0.531 273 I N 3.493 124.202 120.570 0.230 0.000 2.442 273 I HA 0.068 4.239 4.170 0.001 0.000 0.279 273 I C -0.596 175.685 176.117 0.272 0.000 1.081 273 I CA -0.466 60.940 61.300 0.177 0.000 1.197 273 I CB 0.170 38.203 38.000 0.055 0.000 1.394 273 I HN 0.216 nan 8.210 nan 0.000 0.488 274 F N 6.895 126.960 119.950 0.193 0.000 2.334 274 F HA 0.514 5.042 4.527 0.001 0.000 0.367 274 F C 1.202 177.089 175.800 0.145 0.000 1.115 274 F CA -0.612 57.487 58.000 0.165 0.000 1.116 274 F CB -0.050 39.087 39.000 0.229 0.000 1.230 274 F HN 0.506 nan 8.300 nan 0.000 0.484 275 R N 2.050 122.328 120.500 -0.370 0.000 3.442 275 R HA -0.292 4.049 4.340 0.001 0.000 0.216 275 R C 0.608 176.824 176.300 -0.139 0.000 0.747 275 R CA 2.280 58.164 56.100 -0.360 0.000 1.290 275 R CB -1.448 28.509 30.300 -0.571 0.000 0.787 275 R HN 0.694 nan 8.270 nan 0.000 0.625 276 D N 0.529 120.869 120.400 -0.099 0.000 3.137 276 D HA 0.028 4.668 4.640 0.001 0.000 0.236 276 D C -0.042 176.277 176.300 0.032 0.000 1.557 276 D CA -0.201 53.787 54.000 -0.020 0.000 1.305 276 D CB -0.930 39.856 40.800 -0.023 0.000 1.065 276 D HN 0.368 nan 8.370 nan 0.000 0.290 277 E N 1.187 121.403 120.200 0.027 0.000 2.806 277 E HA -0.164 4.187 4.350 0.001 0.000 0.304 277 E C -0.127 176.557 176.600 0.140 0.000 0.741 277 E CA 0.029 56.453 56.400 0.039 0.000 1.133 277 E CB -0.542 29.187 29.700 0.048 0.000 0.669 277 E HN 0.297 nan 8.360 nan 0.000 0.466 278 I N 6.343 126.960 120.570 0.077 0.000 2.312 278 I HA 0.145 4.316 4.170 0.001 0.000 0.291 278 I C -0.857 175.299 176.117 0.065 0.000 1.031 278 I CA -0.544 60.819 61.300 0.105 0.000 1.293 278 I CB -0.003 37.945 38.000 -0.087 0.000 1.403 278 I HN 0.369 nan 8.210 nan 0.000 0.484 279 Y N 5.782 126.103 120.300 0.035 0.000 2.316 279 Y HA 0.429 4.980 4.550 0.001 0.000 0.324 279 Y C 0.322 176.251 175.900 0.049 0.000 1.267 279 Y CA -0.316 57.779 58.100 -0.010 0.000 1.311 279 Y CB 1.305 39.744 38.460 -0.035 0.000 1.267 279 Y HN 0.411 nan 8.280 nan 0.000 0.516 280 V N 4.048 124.042 119.914 0.134 0.000 2.577 280 V HA 0.784 4.905 4.120 0.001 0.000 0.303 280 V C -1.392 174.682 176.094 -0.032 0.000 1.042 280 V CA -0.731 61.597 62.300 0.046 0.000 0.872 280 V CB 1.372 33.255 31.823 0.101 0.000 0.998 280 V HN 0.686 nan 8.190 nan 0.000 0.423 281 V N 3.137 123.007 119.914 -0.072 0.000 2.715 281 V HA 0.730 4.851 4.120 0.001 0.000 0.310 281 V C -0.450 175.553 176.094 -0.152 0.000 1.054 281 V CA -0.548 61.673 62.300 -0.132 0.000 0.928 281 V CB 1.884 33.596 31.823 -0.184 0.000 1.007 281 V HN 1.051 nan 8.190 nan 0.000 0.437 282 E N 2.474 122.590 120.200 -0.141 0.000 2.092 282 E HA 0.588 4.938 4.350 0.001 0.000 0.271 282 E C 0.282 176.811 176.600 -0.118 0.000 0.919 282 E CA 0.542 56.859 56.400 -0.137 0.000 0.760 282 E CB 0.933 30.573 29.700 -0.101 0.000 1.106 282 E HN 1.683 nan 8.360 nan 0.000 0.408 283 G N 2.795 111.473 108.800 -0.202 0.000 2.587 283 G HA2 0.150 4.111 3.960 0.001 0.000 0.212 283 G HA3 0.150 4.111 3.960 0.001 0.000 0.212 283 G C 0.242 175.109 174.900 -0.054 0.000 1.327 283 G CA -0.409 44.577 45.100 -0.189 0.000 0.898 283 G HN 1.292 nan 8.290 nan 0.000 0.551 284 G N -1.645 107.261 108.800 0.178 0.000 3.000 284 G HA2 0.253 4.213 3.960 0.001 0.000 0.686 284 G HA3 0.253 4.213 3.960 0.001 0.000 0.686 284 G C 0.084 175.180 174.900 0.326 0.000 1.114 284 G CA 0.490 45.755 45.100 0.275 0.000 0.902 284 G HN 1.478 nan 8.290 nan 0.000 0.564 285 M N 3.696 123.484 119.600 0.315 0.000 2.162 285 M HA 0.218 4.699 4.480 0.001 0.000 0.356 285 M C -1.877 174.538 176.300 0.192 0.000 1.303 285 M CA -1.873 53.604 55.300 0.294 0.000 1.116 285 M CB 0.811 33.502 32.600 0.152 0.000 1.632 285 M HN 0.277 nan 8.290 nan 0.000 0.469 286 P HA 0.040 nan 4.420 nan 0.000 0.269 286 P C -0.416 176.955 177.300 0.119 0.000 1.263 286 P CA -0.144 63.061 63.100 0.174 0.000 0.813 286 P CB -0.172 31.656 31.700 0.214 0.000 0.868 287 S N 2.694 118.430 115.700 0.060 0.000 2.962 287 S HA 0.374 4.845 4.470 0.001 0.000 0.320 287 S C 1.200 175.821 174.600 0.034 0.000 1.186 287 S CA 0.158 58.377 58.200 0.031 0.000 1.180 287 S CB -1.243 61.944 63.200 -0.022 0.000 1.491 287 S HN 0.827 nan 8.310 nan 0.000 0.556 288 G N 0.788 109.617 108.800 0.049 0.000 2.147 288 G HA2 -0.197 3.764 3.960 0.001 0.000 0.128 288 G HA3 -0.197 3.764 3.960 0.001 0.000 0.128 288 G C 0.269 175.212 174.900 0.071 0.000 1.026 288 G CA -0.387 44.739 45.100 0.043 0.000 0.693 288 G HN 1.206 nan 8.290 nan 0.000 0.499 289 C N -0.223 119.136 119.300 0.099 0.000 2.711 289 C HA 0.793 5.254 4.460 0.001 0.000 0.306 289 C C 2.418 177.461 174.990 0.088 0.000 1.479 289 C CA 0.964 60.056 59.018 0.124 0.000 2.271 289 C CB 1.032 28.879 27.740 0.178 0.000 2.155 289 C HN 0.943 nan 8.230 nan 0.000 0.674 290 S N 0.302 116.072 115.700 0.117 0.000 2.361 290 S HA 0.017 4.488 4.470 0.001 0.000 0.214 290 S C 1.539 176.055 174.600 -0.141 0.000 1.034 290 S CA 1.825 60.061 58.200 0.060 0.000 1.025 290 S CB -1.091 62.219 63.200 0.183 0.000 0.996 290 S HN 1.240 nan 8.310 nan 0.000 0.422 291 G N 0.206 108.868 108.800 -0.229 0.000 3.496 291 G HA2 0.273 4.234 3.960 0.001 0.000 0.273 291 G HA3 0.273 4.234 3.960 0.001 0.000 0.273 291 G C 0.861 175.383 174.900 -0.631 0.000 1.279 291 G CA 0.301 44.859 45.100 -0.902 0.000 1.041 291 G HN 0.523 nan 8.290 nan 0.000 0.539 292 T N 1.098 115.560 114.554 -0.153 0.000 2.624 292 T HA -0.238 4.113 4.350 0.001 0.000 0.268 292 T C 2.835 177.494 174.700 -0.068 0.000 1.041 292 T CA 2.100 64.209 62.100 0.015 0.000 1.159 292 T CB -0.163 68.729 68.868 0.040 0.000 0.863 292 T HN 0.400 nan 8.240 nan 0.000 0.434 293 S N 1.179 116.787 115.700 -0.153 0.000 2.359 293 S HA -0.051 4.420 4.470 0.001 0.000 0.224 293 S C 2.090 176.554 174.600 -0.227 0.000 1.035 293 S CA 1.175 59.288 58.200 -0.145 0.000 1.018 293 S CB -0.504 62.601 63.200 -0.158 0.000 0.876 293 S HN 0.434 nan 8.310 nan 0.000 0.448 294 I N 0.284 120.606 120.570 -0.413 0.000 2.252 294 I HA -0.146 4.025 4.170 0.001 0.000 0.245 294 I C 1.974 177.901 176.117 -0.317 0.000 1.102 294 I CA 1.386 62.397 61.300 -0.482 0.000 1.385 294 I CB -0.426 37.087 38.000 -0.812 0.000 1.064 294 I HN 0.237 nan 8.210 nan 0.000 0.414 295 F N 0.897 120.748 119.950 -0.164 0.000 2.186 295 F HA -0.168 4.360 4.527 0.001 0.000 0.299 295 F C 2.402 178.158 175.800 -0.073 0.000 1.090 295 F CA 0.535 58.469 58.000 -0.111 0.000 1.307 295 F CB -0.434 38.518 39.000 -0.079 0.000 1.019 295 F HN 0.122 nan 8.300 nan 0.000 0.489 296 N N 0.457 119.244 118.700 0.143 0.000 2.043 296 N HA -0.163 4.578 4.740 0.001 0.000 0.193 296 N C 1.943 177.502 175.510 0.082 0.000 1.037 296 N CA 1.701 54.859 53.050 0.181 0.000 0.851 296 N CB -0.831 37.773 38.487 0.196 0.000 1.027 296 N HN 0.064 nan 8.380 nan 0.000 0.422 297 S N 1.128 116.839 115.700 0.019 0.000 2.365 297 S HA -0.118 4.352 4.470 0.001 0.000 0.225 297 S C 2.043 176.673 174.600 0.050 0.000 1.039 297 S CA 1.128 59.342 58.200 0.024 0.000 1.033 297 S CB -0.249 62.988 63.200 0.062 0.000 0.887 297 S HN 0.326 nan 8.310 nan 0.000 0.447 298 M N 0.413 120.093 119.600 0.133 0.000 2.108 298 M HA -0.081 4.400 4.480 0.001 0.000 0.261 298 M C 2.096 178.387 176.300 -0.014 0.000 1.066 298 M CA 1.490 56.904 55.300 0.190 0.000 1.107 298 M CB -0.641 32.153 32.600 0.324 0.000 1.356 298 M HN 0.281 nan 8.290 nan 0.000 0.406 299 I N -0.135 120.430 120.570 -0.009 0.000 2.315 299 I HA -0.293 3.878 4.170 0.001 0.000 0.248 299 I C 2.124 178.129 176.117 -0.187 0.000 1.117 299 I CA 1.224 62.464 61.300 -0.101 0.000 1.404 299 I CB -0.496 37.410 38.000 -0.157 0.000 1.071 299 I HN 0.435 nan 8.210 nan 0.000 0.419 300 N N 0.780 119.417 118.700 -0.105 0.000 2.120 300 N HA -0.201 4.540 4.740 0.001 0.000 0.188 300 N C 1.722 177.127 175.510 -0.175 0.000 1.024 300 N CA 0.993 53.964 53.050 -0.132 0.000 0.852 300 N CB 0.055 38.458 38.487 -0.140 0.000 1.003 300 N HN 0.321 nan 8.380 nan 0.000 0.424 301 N N 0.838 119.388 118.700 -0.250 0.000 2.149 301 N HA -0.144 4.597 4.740 0.001 0.000 0.188 301 N C 1.610 176.912 175.510 -0.347 0.000 1.019 301 N CA 0.906 53.718 53.050 -0.396 0.000 0.857 301 N CB -0.070 37.869 38.487 -0.914 0.000 0.997 301 N HN 0.312 nan 8.380 nan 0.000 0.426 302 I N 1.555 121.949 120.570 -0.294 0.000 2.252 302 I HA -0.179 3.992 4.170 0.001 0.000 0.245 302 I C 2.365 178.402 176.117 -0.133 0.000 1.102 302 I CA 0.820 62.057 61.300 -0.104 0.000 1.385 302 I CB -1.059 36.968 38.000 0.044 0.000 1.064 302 I HN 0.074 nan 8.210 nan 0.000 0.414 303 I N 1.416 121.772 120.570 -0.358 0.000 2.133 303 I HA -0.271 3.900 4.170 0.001 0.000 0.238 303 I C 2.621 178.636 176.117 -0.169 0.000 1.074 303 I CA 1.331 62.335 61.300 -0.493 0.000 1.342 303 I CB -0.336 37.267 38.000 -0.662 0.000 1.053 303 I HN 0.134 nan 8.210 nan 0.000 0.404 304 I N -0.426 120.072 120.570 -0.119 0.000 2.361 304 I HA -0.243 3.927 4.170 0.001 0.000 0.251 304 I C 2.466 178.562 176.117 -0.035 0.000 1.133 304 I CA 1.607 62.864 61.300 -0.073 0.000 1.413 304 I CB -1.206 36.772 38.000 -0.036 0.000 1.073 304 I HN 0.264 nan 8.210 nan 0.000 0.424 305 R N 1.039 121.519 120.500 -0.033 0.000 2.091 305 R HA -0.114 4.227 4.340 0.001 0.000 0.238 305 R C 2.448 178.758 176.300 0.017 0.000 1.136 305 R CA 2.345 58.437 56.100 -0.013 0.000 0.959 305 R CB -0.578 29.726 30.300 0.007 0.000 0.856 305 R HN 0.460 nan 8.270 nan 0.000 0.437 306 T N 1.514 116.100 114.554 0.053 0.000 2.701 306 T HA -0.054 4.296 4.350 0.001 0.000 0.263 306 T C 1.884 176.662 174.700 0.129 0.000 1.040 306 T CA 0.997 63.166 62.100 0.116 0.000 1.147 306 T CB -0.156 68.839 68.868 0.213 0.000 0.865 306 T HN 0.122 nan 8.240 nan 0.000 0.426 307 L N 0.309 121.605 121.223 0.121 0.000 2.079 307 L HA -0.076 4.265 4.340 0.001 0.000 0.210 307 L C 2.446 179.337 176.870 0.034 0.000 1.081 307 L CA 1.289 56.187 54.840 0.096 0.000 0.752 307 L CB -0.646 41.424 42.059 0.018 0.000 0.896 307 L HN 0.287 nan 8.230 nan 0.000 0.433 308 I N -0.458 120.128 120.570 0.027 0.000 2.353 308 I HA -0.263 3.908 4.170 0.001 0.000 0.248 308 I C 2.395 178.548 176.117 0.061 0.000 1.119 308 I CA 1.042 62.375 61.300 0.054 0.000 1.417 308 I CB -0.072 37.926 38.000 -0.003 0.000 1.078 308 I HN 0.194 nan 8.210 nan 0.000 0.421 309 L N 0.149 121.390 121.223 0.030 0.000 2.093 309 L HA -0.223 4.118 4.340 0.001 0.000 0.208 309 L C 2.025 178.912 176.870 0.029 0.000 1.085 309 L CA 1.147 56.004 54.840 0.028 0.000 0.755 309 L CB -0.593 41.481 42.059 0.026 0.000 0.904 309 L HN 0.209 nan 8.230 nan 0.000 0.435 310 D N 0.026 120.449 120.400 0.038 0.000 2.117 310 D HA -0.148 4.493 4.640 0.001 0.000 0.197 310 D C 2.156 178.421 176.300 -0.059 0.000 0.987 310 D CA 1.514 55.528 54.000 0.024 0.000 0.829 310 D CB 0.078 40.925 40.800 0.078 0.000 0.961 310 D HN 0.318 nan 8.370 nan 0.000 0.460 311 A N -1.256 121.494 122.820 -0.116 0.000 1.935 311 A HA 0.049 4.369 4.320 0.001 0.000 0.214 311 A C 0.325 177.623 177.584 -0.476 0.000 1.178 311 A CA 0.772 52.605 52.037 -0.340 0.000 0.640 311 A CB -0.056 18.672 19.000 -0.453 0.000 0.825 311 A HN 0.152 nan 8.150 nan 0.000 0.447 312 Y N -2.594 117.669 120.300 -0.061 0.000 2.630 312 Y HA 0.577 5.128 4.550 0.001 0.000 0.337 312 Y C 0.964 176.821 175.900 -0.070 0.000 1.051 312 Y CA -0.772 57.282 58.100 -0.076 0.000 1.121 312 Y CB 1.766 40.158 38.460 -0.113 0.000 1.299 312 Y HN 0.017 nan 8.280 nan 0.000 0.498 313 K N 0.330 120.805 120.400 0.125 0.000 2.274 313 K HA 0.325 4.646 4.320 0.001 0.000 0.219 313 K C 0.729 177.340 176.600 0.017 0.000 1.058 313 K CA 0.685 56.997 56.287 0.043 0.000 0.920 313 K CB -0.154 32.361 32.500 0.024 0.000 1.124 313 K HN 0.751 nan 8.250 nan 0.000 0.464 314 G N 2.094 110.891 108.800 -0.005 0.000 3.161 314 G HA2 0.349 4.310 3.960 0.001 0.000 0.293 314 G HA3 0.349 4.310 3.960 0.001 0.000 0.293 314 G C -0.897 173.992 174.900 -0.018 0.000 0.893 314 G CA -0.168 44.922 45.100 -0.017 0.000 1.756 314 G HN 0.342 nan 8.290 nan 0.000 0.549 315 I N 0.607 121.174 120.570 -0.004 0.000 2.447 315 I HA 0.374 4.545 4.170 0.001 0.000 0.287 315 I C -1.511 174.642 176.117 0.060 0.000 1.023 315 I CA -1.072 60.236 61.300 0.012 0.000 1.083 315 I CB 2.321 40.234 38.000 -0.144 0.000 1.245 315 I HN 0.072 nan 8.210 nan 0.000 0.434 316 D N 6.727 127.226 120.400 0.166 0.000 2.325 316 D HA 0.218 4.859 4.640 0.001 0.000 0.251 316 D C 0.903 177.299 176.300 0.160 0.000 1.196 316 D CA -0.023 54.056 54.000 0.133 0.000 0.866 316 D CB 1.288 42.157 40.800 0.116 0.000 1.101 316 D HN 0.615 nan 8.370 nan 0.000 0.476 317 L N 2.789 124.018 121.223 0.010 0.000 2.291 317 L HA -0.069 4.272 4.340 0.001 0.000 0.214 317 L C 1.409 178.305 176.870 0.043 0.000 1.120 317 L CA 0.524 55.270 54.840 -0.158 0.000 0.799 317 L CB -0.028 41.576 42.059 -0.759 0.000 0.925 317 L HN 0.408 nan 8.230 nan 0.000 0.446 318 D N 0.481 121.007 120.400 0.211 0.000 2.218 318 D HA -0.160 4.480 4.640 0.001 0.000 0.204 318 D C 1.931 178.335 176.300 0.173 0.000 0.976 318 D CA 1.215 55.375 54.000 0.268 0.000 0.853 318 D CB 0.121 41.036 40.800 0.192 0.000 0.939 318 D HN 0.291 nan 8.370 nan 0.000 0.481 319 K N -0.247 120.238 120.400 0.142 0.000 2.379 319 K HA 0.049 4.370 4.320 0.001 0.000 0.194 319 K C 0.387 177.074 176.600 0.144 0.000 1.031 319 K CA -0.400 55.923 56.287 0.060 0.000 1.037 319 K CB 0.431 32.864 32.500 -0.111 0.000 0.824 319 K HN -0.035 nan 8.250 nan 0.000 0.516 320 L N 2.481 123.887 121.223 0.304 0.000 2.433 320 L HA 0.068 4.409 4.340 0.001 0.000 0.275 320 L C -0.786 176.198 176.870 0.191 0.000 1.128 320 L CA 0.708 55.737 54.840 0.315 0.000 0.875 320 L CB 0.016 42.187 42.059 0.187 0.000 1.171 320 L HN -0.112 nan 8.230 nan 0.000 0.463 321 K N 6.387 126.877 120.400 0.150 0.000 2.292 321 K HA 0.614 4.935 4.320 0.001 0.000 0.257 321 K C -1.085 175.560 176.600 0.075 0.000 0.940 321 K CA -0.603 55.747 56.287 0.104 0.000 0.811 321 K CB 1.887 34.429 32.500 0.069 0.000 1.120 321 K HN 0.534 nan 8.250 nan 0.000 0.428 322 I N 2.652 123.267 120.570 0.075 0.000 2.785 322 I HA 0.433 4.604 4.170 0.001 0.000 0.302 322 I C -1.311 174.835 176.117 0.048 0.000 1.069 322 I CA -1.144 60.188 61.300 0.054 0.000 1.045 322 I CB 1.927 39.963 38.000 0.059 0.000 1.236 322 I HN 0.308 nan 8.210 nan 0.000 0.429 323 L N 4.601 125.839 121.223 0.025 0.000 2.541 323 L HA 0.781 5.122 4.340 0.001 0.000 0.266 323 L C -1.012 175.956 176.870 0.163 0.000 0.966 323 L CA -0.042 54.830 54.840 0.055 0.000 0.871 323 L CB 1.514 43.519 42.059 -0.090 0.000 1.232 323 L HN 0.702 nan 8.230 nan 0.000 0.408 324 A N 3.625 126.603 122.820 0.264 0.000 2.355 324 A HA 0.704 5.025 4.320 0.001 0.000 0.317 324 A C -1.923 175.875 177.584 0.357 0.000 1.094 324 A CA -0.389 51.840 52.037 0.319 0.000 0.764 324 A CB 1.084 20.161 19.000 0.128 0.000 1.230 324 A HN 0.555 nan 8.150 nan 0.000 0.448 325 Y N 2.346 122.764 120.300 0.196 0.000 2.863 325 Y HA 0.482 5.032 4.550 0.001 0.000 0.348 325 Y C 0.917 176.751 175.900 -0.111 0.000 1.028 325 Y CA 0.303 58.400 58.100 -0.006 0.000 1.213 325 Y CB 0.434 38.793 38.460 -0.168 0.000 1.120 325 Y HN 1.686 nan 8.280 nan 0.000 0.598 326 G N 3.797 112.638 108.800 0.068 0.000 2.536 326 G HA2 -0.385 3.575 3.960 0.001 0.000 0.280 326 G HA3 -0.385 3.575 3.960 0.001 0.000 0.280 326 G C 0.954 175.616 174.900 -0.397 0.000 1.152 326 G CA 0.503 45.546 45.100 -0.095 0.000 0.970 326 G HN 0.565 nan 8.290 nan 0.000 0.549 327 D N 1.545 121.620 120.400 -0.541 0.000 2.224 327 D HA 0.018 4.659 4.640 0.001 0.000 0.205 327 D C 0.594 176.813 176.300 -0.135 0.000 0.965 327 D CA 1.225 54.785 54.000 -0.734 0.000 0.852 327 D CB -0.667 39.820 40.800 -0.521 0.000 0.947 327 D HN 0.531 nan 8.370 nan 0.000 0.494 328 D N 0.439 120.817 120.400 -0.037 0.000 2.450 328 D HA 0.265 4.906 4.640 0.001 0.000 0.247 328 D C -0.304 176.194 176.300 0.331 0.000 1.162 328 D CA 0.438 54.506 54.000 0.113 0.000 0.879 328 D CB 0.965 41.720 40.800 -0.075 0.000 1.163 328 D HN 0.132 nan 8.370 nan 0.000 0.472 329 L N 3.083 124.531 121.223 0.376 0.000 2.370 329 L HA 0.612 4.953 4.340 0.001 0.000 0.266 329 L C -0.710 176.261 176.870 0.167 0.000 1.002 329 L CA -0.870 54.169 54.840 0.332 0.000 0.818 329 L CB 1.692 43.969 42.059 0.363 0.000 1.325 329 L HN 0.299 nan 8.230 nan 0.000 0.418 330 I N 2.599 123.148 120.570 -0.035 0.000 2.619 330 I HA 0.571 4.742 4.170 0.001 0.000 0.292 330 I C -1.128 174.904 176.117 -0.141 0.000 1.100 330 I CA -0.748 60.409 61.300 -0.239 0.000 1.043 330 I CB 2.541 40.225 38.000 -0.526 0.000 1.239 330 I HN 0.253 nan 8.210 nan 0.000 0.420 331 V N 4.731 124.561 119.914 -0.139 0.000 3.012 331 V HA 0.859 4.980 4.120 0.001 0.000 0.307 331 V C -1.207 174.849 176.094 -0.063 0.000 1.166 331 V CA -0.114 62.164 62.300 -0.037 0.000 0.974 331 V CB 2.394 34.274 31.823 0.095 0.000 1.040 331 V HN 0.832 nan 8.190 nan 0.000 0.428 332 S N 5.119 120.824 115.700 0.008 0.000 2.547 332 S HA 0.809 5.280 4.470 0.001 0.000 0.281 332 S C -1.663 173.035 174.600 0.163 0.000 1.118 332 S CA -0.510 57.710 58.200 0.033 0.000 0.947 332 S CB 1.801 64.989 63.200 -0.019 0.000 1.053 332 S HN 1.471 nan 8.310 nan 0.000 0.482 333 Y N 2.913 123.227 120.300 0.023 0.000 2.492 333 Y HA 0.527 5.077 4.550 0.001 0.000 0.346 333 Y C -2.447 173.507 175.900 0.090 0.000 0.997 333 Y CA -1.994 56.130 58.100 0.039 0.000 1.025 333 Y CB 2.314 40.784 38.460 0.016 0.000 1.263 333 Y HN 0.485 nan 8.280 nan 0.000 0.454 334 P HA -0.176 nan 4.420 nan 0.000 0.218 334 P C -0.901 176.443 177.300 0.072 0.000 1.146 334 P CA 1.703 64.693 63.100 -0.183 0.000 0.813 334 P CB 0.051 31.539 31.700 -0.353 0.000 0.778 335 Y N -0.342 119.907 120.300 -0.085 0.000 2.528 335 Y HA 0.357 4.908 4.550 0.002 0.000 0.335 335 Y C 0.166 175.888 175.900 -0.297 0.000 1.093 335 Y CA -1.522 56.497 58.100 -0.135 0.000 1.134 335 Y CB 1.370 39.812 38.460 -0.030 0.000 1.253 335 Y HN -0.344 nan 8.280 nan 0.000 0.478 336 E N 5.323 124.784 120.200 -1.231 0.000 1.932 336 E HA 0.267 4.618 4.350 0.001 0.000 0.275 336 E C -1.323 174.998 176.600 -0.465 0.000 1.159 336 E CA -0.213 55.646 56.400 -0.900 0.000 0.905 336 E CB 0.026 29.175 29.700 -0.918 0.000 1.059 336 E HN 0.607 nan 8.360 nan 0.000 0.400 337 L N 2.778 123.913 121.223 -0.146 0.000 2.421 337 L HA 0.332 4.673 4.340 0.001 0.000 0.263 337 L C 0.315 177.222 176.870 0.060 0.000 1.122 337 L CA -0.839 53.976 54.840 -0.041 0.000 0.804 337 L CB 0.730 42.732 42.059 -0.095 0.000 1.150 337 L HN 0.458 nan 8.230 nan 0.000 0.457 338 D N 1.468 121.986 120.400 0.196 0.000 2.359 338 D HA 0.242 4.883 4.640 0.001 0.000 0.230 338 D C -1.821 174.524 176.300 0.076 0.000 1.118 338 D CA -2.114 51.950 54.000 0.107 0.000 0.844 338 D CB 1.780 42.638 40.800 0.098 0.000 1.059 338 D HN 0.115 nan 8.370 nan 0.000 0.493 339 P HA -0.190 nan 4.420 nan 0.000 0.215 339 P C 1.369 178.488 177.300 -0.302 0.000 1.157 339 P CA 0.953 64.121 63.100 0.114 0.000 0.874 339 P CB 0.328 32.125 31.700 0.161 0.000 0.790 340 Q N -0.120 119.357 119.800 -0.538 0.000 2.045 340 Q HA -0.141 4.200 4.340 0.001 0.000 0.206 340 Q C 2.195 177.968 176.000 -0.379 0.000 0.991 340 Q CA 1.428 56.815 55.803 -0.693 0.000 0.851 340 Q CB -1.306 27.227 28.738 -0.340 0.000 0.911 340 Q HN 0.037 nan 8.270 nan 0.000 0.418 341 V N 0.972 120.758 119.914 -0.214 0.000 2.231 341 V HA -0.320 3.801 4.120 0.001 0.000 0.250 341 V C 2.502 178.474 176.094 -0.203 0.000 1.058 341 V CA 1.861 64.052 62.300 -0.180 0.000 1.022 341 V CB -0.738 30.989 31.823 -0.160 0.000 0.640 341 V HN 0.268 nan 8.190 nan 0.000 0.445 342 L N 0.159 121.272 121.223 -0.183 0.000 2.013 342 L HA -0.206 4.135 4.340 0.001 0.000 0.212 342 L C 2.612 179.323 176.870 -0.266 0.000 1.073 342 L CA 2.456 57.172 54.840 -0.206 0.000 0.753 342 L CB -1.586 40.345 42.059 -0.214 0.000 0.890 342 L HN 0.348 nan 8.230 nan 0.000 0.432 343 A N -1.667 120.952 122.820 -0.335 0.000 1.883 343 A HA -0.246 4.075 4.320 0.001 0.000 0.217 343 A C 2.359 179.844 177.584 -0.166 0.000 1.186 343 A CA 2.461 54.333 52.037 -0.275 0.000 0.624 343 A CB -1.075 17.745 19.000 -0.301 0.000 0.822 343 A HN 0.458 nan 8.150 nan 0.000 0.444 344 T N 0.376 114.828 114.554 -0.169 0.000 2.674 344 T HA -0.109 4.242 4.350 0.001 0.000 0.265 344 T C 1.808 176.438 174.700 -0.118 0.000 1.039 344 T CA 1.310 63.339 62.100 -0.118 0.000 1.150 344 T CB -0.308 68.488 68.868 -0.120 0.000 0.864 344 T HN 0.207 nan 8.240 nan 0.000 0.427 345 L N 1.097 122.238 121.223 -0.137 0.000 2.079 345 L HA -0.043 4.298 4.340 0.001 0.000 0.210 345 L C 2.723 179.514 176.870 -0.131 0.000 1.081 345 L CA 1.896 56.654 54.840 -0.137 0.000 0.752 345 L CB -1.583 40.401 42.059 -0.125 0.000 0.896 345 L HN 0.414 nan 8.230 nan 0.000 0.433 346 G N -1.342 107.421 108.800 -0.062 0.000 2.572 346 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 346 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 346 G C 1.706 176.637 174.900 0.051 0.000 1.133 346 G CA 0.218 45.357 45.100 0.066 0.000 0.791 346 G HN 0.281 nan 8.290 nan 0.000 0.538 347 K N 1.401 121.786 120.400 -0.025 0.000 2.515 347 K HA -0.024 4.297 4.320 0.001 0.000 0.196 347 K C 1.653 178.224 176.600 -0.047 0.000 1.038 347 K CA 1.013 57.296 56.287 -0.007 0.000 0.967 347 K CB -0.006 32.483 32.500 -0.019 0.000 0.780 347 K HN 0.539 nan 8.250 nan 0.000 0.483 348 N N -0.789 117.807 118.700 -0.174 0.000 2.251 348 N HA -0.052 4.689 4.740 0.001 0.000 0.217 348 N C -0.251 175.067 175.510 -0.320 0.000 1.124 348 N CA 0.057 52.963 53.050 -0.240 0.000 0.843 348 N CB 0.416 38.738 38.487 -0.276 0.000 1.024 348 N HN 0.140 nan 8.380 nan 0.000 0.501 349 Y N 0.292 120.666 120.300 0.123 0.000 2.531 349 Y HA 0.372 4.923 4.550 0.001 0.000 0.249 349 Y C 1.630 177.653 175.900 0.206 0.000 1.168 349 Y CA -0.403 57.806 58.100 0.182 0.000 1.226 349 Y CB 0.461 39.161 38.460 0.400 0.000 1.177 349 Y HN 0.259 nan 8.280 nan 0.000 0.527 350 G N 0.400 109.341 108.800 0.236 0.000 2.157 350 G HA2 -0.253 3.708 3.960 0.001 0.000 0.239 350 G HA3 -0.253 3.708 3.960 0.001 0.000 0.239 350 G C -0.158 174.859 174.900 0.195 0.000 0.982 350 G CA -0.082 45.131 45.100 0.188 0.000 0.650 350 G HN 0.235 nan 8.290 nan 0.000 0.527 351 L N 0.519 121.880 121.223 0.230 0.000 2.343 351 L HA 0.661 5.002 4.340 0.001 0.000 0.275 351 L C 0.444 177.424 176.870 0.185 0.000 1.056 351 L CA -0.565 54.425 54.840 0.249 0.000 0.804 351 L CB 1.873 44.133 42.059 0.335 0.000 1.203 351 L HN 0.027 nan 8.230 nan 0.000 0.440 352 T N 3.677 118.360 114.554 0.214 0.000 3.332 352 T HA 0.304 4.655 4.350 0.001 0.000 0.385 352 T C -0.073 174.690 174.700 0.105 0.000 1.695 352 T CA -0.225 61.958 62.100 0.138 0.000 1.397 352 T CB -0.088 68.852 68.868 0.121 0.000 1.100 352 T HN 0.283 nan 8.240 nan 0.000 0.669 353 I N 2.056 122.589 120.570 -0.062 0.000 2.581 353 I HA 0.602 4.773 4.170 0.001 0.000 0.288 353 I C -0.271 175.832 176.117 -0.024 0.000 1.047 353 I CA 0.414 61.478 61.300 -0.394 0.000 1.374 353 I CB 1.486 39.030 38.000 -0.759 0.000 1.423 353 I HN 0.345 nan 8.210 nan 0.000 0.549 354 T N 6.792 121.375 114.554 0.048 0.000 2.821 354 T HA 0.504 4.855 4.350 0.001 0.000 0.306 354 T C -2.779 171.939 174.700 0.030 0.000 1.313 354 T CA -0.905 61.268 62.100 0.121 0.000 1.012 354 T CB 2.090 70.967 68.868 0.015 0.000 1.298 354 T HN 0.466 nan 8.240 nan 0.000 0.502 355 P HA 0.272 nan 4.420 nan 0.000 0.269 355 P C -2.610 174.581 177.300 -0.181 0.000 1.215 355 P CA -1.205 61.624 63.100 -0.452 0.000 0.780 355 P CB -0.526 30.736 31.700 -0.731 0.000 0.898 356 P HA 0.063 nan 4.420 nan 0.000 0.274 356 P C -0.426 176.821 177.300 -0.088 0.000 1.260 356 P CA 0.024 63.081 63.100 -0.071 0.000 0.793 356 P CB 0.307 31.964 31.700 -0.071 0.000 1.048 357 D N 1.072 121.427 120.400 -0.074 0.000 2.472 357 D HA -0.010 4.631 4.640 0.001 0.000 0.237 357 D C 0.504 176.729 176.300 -0.125 0.000 1.141 357 D CA 0.714 54.657 54.000 -0.096 0.000 0.875 357 D CB -0.076 40.662 40.800 -0.103 0.000 1.192 357 D HN 0.297 nan 8.370 nan 0.000 0.450 358 K N -0.240 120.107 120.400 -0.089 0.000 3.239 358 K HA -0.151 4.170 4.320 0.001 0.000 0.270 358 K C -0.785 175.803 176.600 -0.020 0.000 1.049 358 K CA 0.309 56.572 56.287 -0.040 0.000 0.769 358 K CB -2.381 30.105 32.500 -0.023 0.000 1.305 358 K HN 0.286 nan 8.250 nan 0.000 0.469 359 S N -0.140 115.525 115.700 -0.059 0.000 2.668 359 S HA 0.209 4.679 4.470 0.001 0.000 0.277 359 S C 1.000 175.535 174.600 -0.109 0.000 1.170 359 S CA -0.811 57.343 58.200 -0.077 0.000 0.994 359 S CB 2.414 65.542 63.200 -0.120 0.000 1.051 359 S HN 0.348 nan 8.310 nan 0.000 0.484 360 E N 2.078 122.230 120.200 -0.080 0.000 2.015 360 E HA -0.053 4.297 4.350 0.001 0.000 0.191 360 E C 0.075 176.598 176.600 -0.127 0.000 0.991 360 E CA 1.133 57.486 56.400 -0.078 0.000 0.802 360 E CB 0.266 29.943 29.700 -0.038 0.000 0.759 360 E HN 0.735 nan 8.360 nan 0.000 0.447 361 T N -1.668 112.810 114.554 -0.126 0.000 2.916 361 T HA 0.357 4.708 4.350 0.001 0.000 0.305 361 T C -0.424 174.202 174.700 -0.123 0.000 1.119 361 T CA -0.804 61.206 62.100 -0.148 0.000 1.008 361 T CB 0.678 69.540 68.868 -0.011 0.000 1.129 361 T HN 0.018 nan 8.240 nan 0.000 0.480 362 F N 2.631 122.578 119.950 -0.005 0.000 2.355 362 F HA 0.142 4.670 4.527 0.002 0.000 0.365 362 F C 1.488 177.275 175.800 -0.022 0.000 1.075 362 F CA 0.199 58.191 58.000 -0.015 0.000 0.959 362 F CB -0.823 38.185 39.000 0.013 0.000 0.913 362 F HN 0.566 nan 8.300 nan 0.000 0.539 363 T N 2.510 117.121 114.554 0.095 0.000 2.922 363 T HA 0.234 4.585 4.350 0.001 0.000 0.281 363 T C 0.091 174.806 174.700 0.025 0.000 1.005 363 T CA -1.317 60.814 62.100 0.051 0.000 0.982 363 T CB 1.157 70.033 68.868 0.014 0.000 1.158 363 T HN 0.238 nan 8.240 nan 0.000 0.566 364 K N 1.538 121.938 120.400 -0.001 0.000 2.484 364 K HA 0.056 4.377 4.320 0.001 0.000 0.280 364 K C -0.260 176.301 176.600 -0.066 0.000 1.013 364 K CA 0.040 56.309 56.287 -0.030 0.000 1.029 364 K CB 0.271 32.756 32.500 -0.025 0.000 0.902 364 K HN 0.429 nan 8.250 nan 0.000 0.481 365 M N 2.360 121.890 119.600 -0.117 0.000 2.235 365 M HA 0.113 4.593 4.480 0.001 0.000 0.351 365 M C 0.415 176.576 176.300 -0.232 0.000 1.178 365 M CA 0.234 55.420 55.300 -0.191 0.000 1.143 365 M CB 1.036 33.467 32.600 -0.282 0.000 1.530 365 M HN 0.712 nan 8.290 nan 0.000 0.461 366 T N 0.938 115.354 114.554 -0.230 0.000 2.900 366 T HA 0.376 4.727 4.350 0.001 0.000 0.303 366 T C 0.185 174.765 174.700 -0.200 0.000 1.142 366 T CA -0.524 61.448 62.100 -0.213 0.000 1.007 366 T CB 0.688 69.513 68.868 -0.073 0.000 1.156 366 T HN 0.705 nan 8.240 nan 0.000 0.490 367 W N 1.330 122.565 121.300 -0.109 0.000 2.421 367 W HA 0.070 4.731 4.660 0.001 0.000 0.270 367 W C 2.325 178.852 176.519 0.013 0.000 1.233 367 W CA 0.697 57.968 57.345 -0.122 0.000 1.226 367 W CB 0.179 29.547 29.460 -0.154 0.000 1.121 367 W HN 0.831 nan 8.180 nan 0.000 0.579 368 E N 0.301 120.628 120.200 0.212 0.000 2.072 368 E HA -0.190 4.161 4.350 0.001 0.000 0.191 368 E C 1.469 178.178 176.600 0.181 0.000 0.985 368 E CA 1.253 57.747 56.400 0.156 0.000 0.801 368 E CB -0.208 29.536 29.700 0.073 0.000 0.750 368 E HN 0.461 nan 8.360 nan 0.000 0.452 369 N N -0.250 118.541 118.700 0.151 0.000 2.336 369 N HA -0.007 4.734 4.740 0.001 0.000 0.177 369 N C 0.212 175.869 175.510 0.245 0.000 1.018 369 N CA -0.420 52.746 53.050 0.194 0.000 0.878 369 N CB 0.221 38.746 38.487 0.063 0.000 0.997 369 N HN 0.016 nan 8.380 nan 0.000 0.433 370 L N 1.713 123.010 121.223 0.123 0.000 2.581 370 L HA -0.062 4.279 4.340 0.001 0.000 0.299 370 L C -0.354 176.626 176.870 0.184 0.000 1.261 370 L CA 1.185 56.057 54.840 0.053 0.000 0.866 370 L CB 0.317 42.295 42.059 -0.135 0.000 1.113 370 L HN 0.029 nan 8.230 nan 0.000 0.514 371 T N 4.925 119.535 114.554 0.094 0.000 2.893 371 T HA 0.590 4.941 4.350 0.001 0.000 0.293 371 T C -1.342 173.557 174.700 0.331 0.000 1.027 371 T CA -0.253 61.904 62.100 0.095 0.000 0.988 371 T CB 1.241 70.011 68.868 -0.163 0.000 1.043 371 T HN 0.361 nan 8.240 nan 0.000 0.461 372 F N 3.110 123.192 119.950 0.221 0.000 2.588 372 F HA 0.461 4.989 4.527 0.001 0.000 0.314 372 F C -0.005 175.984 175.800 0.314 0.000 1.134 372 F CA -1.651 56.497 58.000 0.248 0.000 0.961 372 F CB 0.998 40.156 39.000 0.262 0.000 1.239 372 F HN 0.541 nan 8.300 nan 0.000 0.448 373 L N 5.974 127.012 121.223 -0.309 0.000 3.742 373 L HA -0.369 3.972 4.340 0.001 0.000 0.431 373 L C 1.018 177.776 176.870 -0.186 0.000 1.220 373 L CA 1.303 55.946 54.840 -0.329 0.000 0.863 373 L CB -1.225 40.631 42.059 -0.338 0.000 1.751 373 L HN 0.974 nan 8.230 nan 0.000 0.922 374 K N -1.444 118.878 120.400 -0.130 0.000 3.500 374 K HA -0.183 4.137 4.320 0.001 0.000 0.313 374 K C 0.247 176.745 176.600 -0.169 0.000 1.338 374 K CA 1.714 57.909 56.287 -0.153 0.000 0.963 374 K CB -0.176 32.221 32.500 -0.171 0.000 1.267 374 K HN 0.565 nan 8.250 nan 0.000 0.448 375 R N -0.235 120.212 120.500 -0.088 0.000 2.637 375 R HA 0.428 4.768 4.340 0.001 0.000 0.291 375 R C -0.485 175.822 176.300 0.012 0.000 0.963 375 R CA -0.788 55.261 56.100 -0.085 0.000 0.901 375 R CB 0.863 31.054 30.300 -0.182 0.000 1.160 375 R HN 0.001 nan 8.270 nan 0.000 0.457 376 Y N 0.680 121.034 120.300 0.090 0.000 2.260 376 Y HA 0.258 4.809 4.550 0.001 0.000 0.339 376 Y C 0.033 176.045 175.900 0.187 0.000 1.317 376 Y CA 0.113 58.327 58.100 0.190 0.000 1.514 376 Y CB 0.693 39.226 38.460 0.121 0.000 1.382 376 Y HN 0.363 nan 8.280 nan 0.000 0.581 377 F N 1.325 121.568 119.950 0.489 0.000 2.403 377 F HA 0.367 4.895 4.527 0.002 0.000 0.355 377 F C -0.182 175.764 175.800 0.244 0.000 1.119 377 F CA -0.975 57.254 58.000 0.383 0.000 1.007 377 F CB 1.252 40.419 39.000 0.277 0.000 1.194 377 F HN 0.132 nan 8.300 nan 0.000 0.443 378 K N 6.451 127.036 120.400 0.309 0.000 2.559 378 K HA 0.422 4.743 4.320 0.001 0.000 0.249 378 K C -3.010 173.608 176.600 0.031 0.000 0.958 378 K CA -2.022 54.347 56.287 0.136 0.000 0.901 378 K CB 1.678 34.226 32.500 0.081 0.000 1.124 378 K HN 0.179 nan 8.250 nan 0.000 0.437 379 P HA 0.038 nan 4.420 nan 0.000 0.271 379 P C -0.609 176.564 177.300 -0.213 0.000 1.216 379 P CA -0.158 62.884 63.100 -0.097 0.000 0.776 379 P CB 0.793 32.422 31.700 -0.118 0.000 0.881 380 D N 1.328 121.579 120.400 -0.247 0.000 2.400 380 D HA -0.054 4.587 4.640 0.001 0.000 0.238 380 D C 1.449 177.655 176.300 -0.157 0.000 1.157 380 D CA 0.149 53.994 54.000 -0.258 0.000 0.889 380 D CB 0.749 41.574 40.800 0.042 0.000 1.199 380 D HN 0.210 nan 8.370 nan 0.000 0.436 381 Q N 1.397 121.133 119.800 -0.107 0.000 2.020 381 Q HA -0.149 4.192 4.340 0.001 0.000 0.198 381 Q C 1.737 177.633 176.000 -0.173 0.000 0.974 381 Q CA 1.171 56.906 55.803 -0.115 0.000 0.829 381 Q CB -0.310 28.391 28.738 -0.061 0.000 0.894 381 Q HN 0.680 nan 8.270 nan 0.000 0.433 382 Q N -0.494 119.184 119.800 -0.203 0.000 2.016 382 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 382 Q C -0.232 175.398 176.000 -0.617 0.000 0.978 382 Q CA 0.926 56.438 55.803 -0.484 0.000 0.833 382 Q CB 0.271 28.587 28.738 -0.703 0.000 0.895 382 Q HN 0.167 nan 8.270 nan 0.000 0.427 383 F N 0.758 120.709 119.950 0.002 0.000 2.310 383 F HA 0.320 4.848 4.527 0.001 0.000 0.365 383 F C -1.784 173.797 175.800 -0.365 0.000 1.080 383 F CA -2.306 55.702 58.000 0.014 0.000 1.187 383 F CB 1.344 40.477 39.000 0.222 0.000 1.465 383 F HN 0.109 nan 8.300 nan 0.000 0.496 384 P HA -0.151 nan 4.420 nan 0.000 0.231 384 P C 0.901 177.850 177.300 -0.585 0.000 1.158 384 P CA 1.229 63.921 63.100 -0.680 0.000 0.763 384 P CB -0.239 31.039 31.700 -0.703 0.000 0.805 385 F N -1.062 118.885 119.950 -0.006 0.000 2.664 385 F HA 0.160 4.688 4.527 0.001 0.000 0.296 385 F C 1.420 177.171 175.800 -0.082 0.000 1.125 385 F CA -0.240 57.725 58.000 -0.059 0.000 1.444 385 F CB -0.897 38.064 39.000 -0.064 0.000 1.114 385 F HN -0.271 nan 8.300 nan 0.000 0.576 386 L N 1.646 122.928 121.223 0.100 0.000 2.326 386 L HA 0.485 4.825 4.340 0.001 0.000 0.278 386 L C -0.478 176.535 176.870 0.238 0.000 1.092 386 L CA -0.817 54.050 54.840 0.045 0.000 0.810 386 L CB 1.469 43.465 42.059 -0.106 0.000 1.153 386 L HN -0.239 nan 8.230 nan 0.000 0.439 387 V N 2.010 122.167 119.914 0.405 0.000 2.487 387 V HA 0.291 4.412 4.120 0.001 0.000 0.298 387 V C -0.246 176.242 176.094 0.656 0.000 1.028 387 V CA -0.653 61.890 62.300 0.406 0.000 0.860 387 V CB 1.478 33.508 31.823 0.345 0.000 0.991 387 V HN 0.645 nan 8.190 nan 0.000 0.427 388 H N 5.246 124.492 119.070 0.293 0.000 2.646 388 H HA 0.262 4.819 4.556 0.001 0.000 0.325 388 H C -2.359 172.996 175.328 0.046 0.000 1.075 388 H CA -2.006 54.098 56.048 0.093 0.000 1.421 388 H CB 1.634 31.310 29.762 -0.144 0.000 1.461 388 H HN 0.420 nan 8.280 nan 0.000 0.525 389 P HA 0.024 nan 4.420 nan 0.000 0.286 389 P C -0.697 176.268 177.300 -0.558 0.000 1.321 389 P CA -0.227 62.426 63.100 -0.745 0.000 0.790 389 P CB 0.759 31.627 31.700 -1.386 0.000 0.897 390 V N 5.642 125.425 119.914 -0.219 0.000 2.259 390 V HA 0.229 4.349 4.120 0.001 0.000 0.267 390 V C 0.551 176.586 176.094 -0.099 0.000 1.051 390 V CA -0.561 61.655 62.300 -0.141 0.000 0.830 390 V CB 0.468 32.301 31.823 0.017 0.000 1.080 390 V HN 0.564 nan 8.190 nan 0.000 0.467 391 M N 8.550 128.007 119.600 -0.239 0.000 2.303 391 M HA 0.283 4.764 4.480 0.001 0.000 0.350 391 M C -2.280 173.939 176.300 -0.136 0.000 1.518 391 M CA -0.607 54.574 55.300 -0.198 0.000 1.070 391 M CB 0.518 32.962 32.600 -0.261 0.000 1.910 391 M HN 0.259 nan 8.290 nan 0.000 0.458 392 P HA -0.017 nan 4.420 nan 0.000 0.268 392 P C 0.014 177.209 177.300 -0.176 0.000 1.208 392 P CA -0.004 63.077 63.100 -0.032 0.000 0.777 392 P CB 0.500 32.227 31.700 0.045 0.000 0.875 393 M N 2.234 121.693 119.600 -0.235 0.000 2.394 393 M HA -0.083 4.398 4.480 0.001 0.000 0.264 393 M C 1.320 177.249 176.300 -0.619 0.000 1.073 393 M CA 1.734 56.745 55.300 -0.482 0.000 1.111 393 M CB -0.622 31.711 32.600 -0.445 0.000 1.401 393 M HN 0.194 nan 8.290 nan 0.000 0.448 394 K N -0.308 119.930 120.400 -0.270 0.000 2.026 394 K HA -0.141 4.180 4.320 0.001 0.000 0.208 394 K C 1.484 178.041 176.600 -0.072 0.000 1.048 394 K CA 1.797 58.026 56.287 -0.097 0.000 0.929 394 K CB -0.416 32.088 32.500 0.006 0.000 0.713 394 K HN 0.260 nan 8.250 nan 0.000 0.439 395 D N 0.893 121.235 120.400 -0.096 0.000 2.144 395 D HA -0.114 4.527 4.640 0.001 0.000 0.199 395 D C 1.776 178.025 176.300 -0.085 0.000 0.984 395 D CA 1.007 54.965 54.000 -0.070 0.000 0.834 395 D CB -0.082 40.663 40.800 -0.092 0.000 0.955 395 D HN 0.148 nan 8.370 nan 0.000 0.465 396 I N -0.164 120.289 120.570 -0.194 0.000 2.353 396 I HA -0.209 3.962 4.170 0.001 0.000 0.248 396 I C 1.921 177.959 176.117 -0.131 0.000 1.119 396 I CA 1.038 62.202 61.300 -0.227 0.000 1.417 396 I CB -0.232 37.511 38.000 -0.427 0.000 1.078 396 I HN 0.168 nan 8.210 nan 0.000 0.421 397 H N -0.056 118.913 119.070 -0.167 0.000 2.353 397 H HA -0.185 4.372 4.556 0.001 0.000 0.300 397 H C 2.004 177.345 175.328 0.021 0.000 1.090 397 H CA 1.063 57.017 56.048 -0.158 0.000 1.327 397 H CB 0.169 29.925 29.762 -0.010 0.000 1.383 397 H HN 0.250 nan 8.280 nan 0.000 0.508 398 E N 0.122 120.444 120.200 0.202 0.000 2.274 398 E HA -0.114 4.237 4.350 0.001 0.000 0.194 398 E C 2.317 179.098 176.600 0.302 0.000 0.996 398 E CA 0.718 57.270 56.400 0.254 0.000 0.840 398 E CB 0.162 29.969 29.700 0.179 0.000 0.772 398 E HN 0.187 nan 8.360 nan 0.000 0.491 399 S N -0.453 115.374 115.700 0.213 0.000 2.425 399 S HA 0.024 4.495 4.470 0.001 0.000 0.225 399 S C 1.849 176.685 174.600 0.392 0.000 1.024 399 S CA 0.247 58.608 58.200 0.269 0.000 0.951 399 S CB -0.056 63.260 63.200 0.193 0.000 0.796 399 S HN 0.380 nan 8.310 nan 0.000 0.498 400 I N 0.969 121.688 120.570 0.249 0.000 2.928 400 I HA 0.075 4.246 4.170 0.001 0.000 0.266 400 I C 1.931 178.280 176.117 0.387 0.000 1.234 400 I CA 0.563 62.003 61.300 0.233 0.000 1.483 400 I CB -0.021 37.904 38.000 -0.126 0.000 1.097 400 I HN 0.218 nan 8.210 nan 0.000 0.455 401 R N -0.485 120.227 120.500 0.354 0.000 2.313 401 R HA 0.006 4.347 4.340 0.001 0.000 0.199 401 R C -0.767 175.439 176.300 -0.155 0.000 0.958 401 R CA 0.469 56.699 56.100 0.216 0.000 1.047 401 R CB 0.042 30.474 30.300 0.220 0.000 0.955 401 R HN 0.234 nan 8.270 nan 0.000 0.481 402 W N -1.570 119.848 121.300 0.196 0.000 2.992 402 W HA 0.497 5.158 4.660 0.001 0.000 0.342 402 W C -0.256 176.306 176.519 0.071 0.000 1.176 402 W CA -0.740 56.656 57.345 0.085 0.000 1.118 402 W CB 1.506 30.985 29.460 0.033 0.000 1.457 402 W HN -0.397 nan 8.180 nan 0.000 0.573 403 T N 0.032 114.754 114.554 0.281 0.000 3.047 403 T HA 0.238 4.589 4.350 0.001 0.000 0.340 403 T C 0.010 174.755 174.700 0.075 0.000 1.421 403 T CA -0.576 61.587 62.100 0.106 0.000 1.090 403 T CB 1.604 70.535 68.868 0.105 0.000 1.292 403 T HN 0.477 nan 8.240 nan 0.000 0.480 404 K N 1.309 121.706 120.400 -0.004 0.000 2.020 404 K HA 0.186 4.507 4.320 0.001 0.000 0.206 404 K C -0.169 176.385 176.600 -0.076 0.000 1.038 404 K CA 1.034 57.310 56.287 -0.018 0.000 0.947 404 K CB 0.243 32.725 32.500 -0.030 0.000 0.744 404 K HN 0.708 nan 8.250 nan 0.000 0.442 405 D N 0.928 121.294 120.400 -0.057 0.000 2.505 405 D HA 0.109 4.750 4.640 0.001 0.000 0.250 405 D C -2.427 173.857 176.300 -0.026 0.000 1.164 405 D CA -1.729 52.234 54.000 -0.062 0.000 0.870 405 D CB 1.560 42.334 40.800 -0.044 0.000 1.160 405 D HN 0.019 nan 8.370 nan 0.000 0.549 406 P HA -0.041 nan 4.420 nan 0.000 0.279 406 P C 0.893 178.206 177.300 0.021 0.000 1.451 406 P CA 0.263 63.370 63.100 0.012 0.000 0.783 406 P CB 0.348 32.043 31.700 -0.008 0.000 1.490 407 K N 2.033 122.442 120.400 0.015 0.000 2.044 407 K HA -0.043 4.278 4.320 0.001 0.000 0.204 407 K C 1.467 178.093 176.600 0.044 0.000 1.045 407 K CA 0.867 57.168 56.287 0.023 0.000 0.951 407 K CB -0.195 32.312 32.500 0.012 0.000 0.738 407 K HN 0.061 nan 8.250 nan 0.000 0.443 408 N N 0.727 119.455 118.700 0.047 0.000 2.416 408 N HA -0.091 4.650 4.740 0.001 0.000 0.215 408 N C 0.787 176.368 175.510 0.119 0.000 1.208 408 N CA 0.565 53.656 53.050 0.069 0.000 0.834 408 N CB 0.288 38.806 38.487 0.053 0.000 1.072 408 N HN 0.109 nan 8.380 nan 0.000 0.472 409 T N 0.059 114.691 114.554 0.131 0.000 2.977 409 T HA -0.188 4.163 4.350 0.001 0.000 0.271 409 T C 1.561 176.378 174.700 0.194 0.000 1.105 409 T CA 1.400 63.626 62.100 0.211 0.000 1.116 409 T CB 0.003 68.998 68.868 0.211 0.000 0.878 409 T HN 0.511 nan 8.240 nan 0.000 0.509 410 Q N 0.180 120.059 119.800 0.131 0.000 2.013 410 Q HA -0.061 4.280 4.340 0.001 0.000 0.195 410 Q C 2.132 178.186 176.000 0.091 0.000 0.974 410 Q CA 1.511 57.372 55.803 0.097 0.000 0.826 410 Q CB -0.237 28.543 28.738 0.071 0.000 0.895 410 Q HN 0.378 nan 8.270 nan 0.000 0.448 411 D N -0.309 120.147 120.400 0.093 0.000 2.191 411 D HA -0.255 4.386 4.640 0.001 0.000 0.195 411 D C 1.728 178.101 176.300 0.122 0.000 1.003 411 D CA 1.515 55.569 54.000 0.090 0.000 0.867 411 D CB -0.192 40.656 40.800 0.080 0.000 0.926 411 D HN 0.481 nan 8.370 nan 0.000 0.450 412 H N 0.219 119.318 119.070 0.048 0.000 2.333 412 H HA -0.058 4.499 4.556 0.001 0.000 0.302 412 H C 2.193 177.549 175.328 0.046 0.000 1.075 412 H CA 0.916 56.993 56.048 0.049 0.000 1.348 412 H CB 0.169 29.971 29.762 0.066 0.000 1.393 412 H HN -0.065 nan 8.280 nan 0.000 0.509 413 V N 1.680 121.530 119.914 -0.106 0.000 2.407 413 V HA -0.236 3.885 4.120 0.001 0.000 0.248 413 V C 2.821 178.882 176.094 -0.055 0.000 1.055 413 V CA 2.061 64.253 62.300 -0.180 0.000 1.049 413 V CB -0.676 31.054 31.823 -0.155 0.000 0.662 413 V HN 0.410 nan 8.190 nan 0.000 0.455 414 R N 0.123 120.626 120.500 0.005 0.000 2.073 414 R HA -0.183 4.158 4.340 0.001 0.000 0.234 414 R C 2.530 178.864 176.300 0.056 0.000 1.134 414 R CA 2.039 58.168 56.100 0.049 0.000 0.952 414 R CB -0.613 29.716 30.300 0.048 0.000 0.850 414 R HN 0.423 nan 8.270 nan 0.000 0.433 415 S N 0.260 115.976 115.700 0.027 0.000 2.400 415 S HA -0.070 4.401 4.470 0.001 0.000 0.232 415 S C 1.873 176.475 174.600 0.004 0.000 1.025 415 S CA 1.181 59.395 58.200 0.023 0.000 0.993 415 S CB -0.163 63.057 63.200 0.033 0.000 0.808 415 S HN 0.420 nan 8.310 nan 0.000 0.478 416 L N 0.402 121.604 121.223 -0.035 0.000 2.217 416 L HA -0.046 4.295 4.340 0.001 0.000 0.211 416 L C 2.555 179.469 176.870 0.072 0.000 1.107 416 L CA 0.516 55.329 54.840 -0.045 0.000 0.783 416 L CB -0.553 41.444 42.059 -0.104 0.000 0.919 416 L HN 0.448 nan 8.230 nan 0.000 0.442 417 C N -0.245 119.193 119.300 0.229 0.000 2.440 417 C HA -0.134 4.327 4.460 0.001 0.000 0.278 417 C C 2.824 178.052 174.990 0.396 0.000 1.295 417 C CA 0.473 59.767 59.018 0.459 0.000 1.738 417 C CB -0.559 27.464 27.740 0.472 0.000 1.987 417 C HN 0.493 nan 8.230 nan 0.000 0.492 418 M N -0.059 119.690 119.600 0.248 0.000 2.460 418 M HA -0.060 4.421 4.480 0.001 0.000 0.263 418 M C 1.581 178.022 176.300 0.235 0.000 1.071 418 M CA 1.431 56.906 55.300 0.292 0.000 1.096 418 M CB -0.736 31.951 32.600 0.144 0.000 1.408 418 M HN 0.324 nan 8.290 nan 0.000 0.463 419 L N -0.286 120.963 121.223 0.043 0.000 2.316 419 L HA 0.215 4.556 4.340 0.001 0.000 0.207 419 L C 2.754 179.502 176.870 -0.203 0.000 1.070 419 L CA 1.128 55.863 54.840 -0.176 0.000 0.820 419 L CB -1.287 40.647 42.059 -0.208 0.000 0.992 419 L HN 0.161 nan 8.230 nan 0.000 0.466 420 A N 0.397 123.160 122.820 -0.096 0.000 1.898 420 A HA -0.214 4.107 4.320 0.001 0.000 0.216 420 A C 2.138 179.735 177.584 0.021 0.000 1.181 420 A CA 1.608 53.552 52.037 -0.155 0.000 0.620 420 A CB -1.156 17.631 19.000 -0.356 0.000 0.819 420 A HN 0.666 nan 8.150 nan 0.000 0.442 421 W N 0.197 121.524 121.300 0.046 0.000 2.392 421 W HA -0.207 4.454 4.660 0.002 0.000 0.279 421 W C 1.194 177.598 176.519 -0.192 0.000 1.225 421 W CA 1.413 58.661 57.345 -0.162 0.000 1.233 421 W CB -1.072 27.944 29.460 -0.740 0.000 1.122 421 W HN 0.529 nan 8.180 nan 0.000 0.561 422 H N 1.155 119.362 119.070 -1.438 0.000 2.518 422 H HA -0.087 4.469 4.556 0.001 0.000 0.289 422 H C 2.386 177.358 175.328 -0.592 0.000 1.051 422 H CA 2.255 57.415 56.048 -1.479 0.000 1.280 422 H CB -0.272 28.715 29.762 -1.293 0.000 1.380 422 H HN 0.037 nan 8.280 nan 0.000 0.566 423 S N -0.746 114.816 115.700 -0.229 0.000 2.453 423 S HA 0.174 4.645 4.470 0.001 0.000 0.231 423 S C 0.973 175.569 174.600 -0.007 0.000 1.005 423 S CA 0.645 58.791 58.200 -0.090 0.000 0.949 423 S CB 0.103 63.256 63.200 -0.078 0.000 0.774 423 S HN 0.788 nan 8.310 nan 0.000 0.510 424 G N 0.646 109.485 108.800 0.064 0.000 2.428 424 G HA2 -0.031 3.930 3.960 0.001 0.000 0.681 424 G HA3 -0.031 3.930 3.960 0.001 0.000 0.681 424 G C 0.034 174.997 174.900 0.105 0.000 1.340 424 G CA -0.135 45.042 45.100 0.128 0.000 0.915 424 G HN 0.059 nan 8.290 nan 0.000 0.645 425 E N 0.230 120.300 120.200 -0.216 0.000 2.065 425 E HA -0.228 4.123 4.350 0.001 0.000 0.201 425 E C 2.313 178.840 176.600 -0.122 0.000 1.016 425 E CA 2.001 58.050 56.400 -0.585 0.000 0.818 425 E CB -0.115 29.105 29.700 -0.800 0.000 0.749 425 E HN 0.541 nan 8.360 nan 0.000 0.453 426 K N -0.027 120.332 120.400 -0.068 0.000 2.034 426 K HA -0.235 4.085 4.320 0.001 0.000 0.214 426 K C 2.314 178.952 176.600 0.064 0.000 1.051 426 K CA 1.820 58.106 56.287 -0.001 0.000 0.931 426 K CB -0.050 32.448 32.500 -0.003 0.000 0.715 426 K HN 0.123 nan 8.250 nan 0.000 0.446 427 E N -0.452 119.802 120.200 0.090 0.000 2.107 427 E HA -0.174 4.177 4.350 0.001 0.000 0.191 427 E C 1.859 178.593 176.600 0.223 0.000 0.982 427 E CA 0.934 57.413 56.400 0.132 0.000 0.809 427 E CB -0.194 29.558 29.700 0.087 0.000 0.756 427 E HN 0.364 nan 8.360 nan 0.000 0.459 428 Y N 2.004 122.395 120.300 0.152 0.000 2.224 428 Y HA -0.183 4.368 4.550 0.001 0.000 0.289 428 Y C 1.853 177.919 175.900 0.276 0.000 1.146 428 Y CA 1.600 59.861 58.100 0.267 0.000 1.182 428 Y CB -0.048 38.628 38.460 0.359 0.000 0.983 428 Y HN 0.038 nan 8.280 nan 0.000 0.524 429 N N 0.322 119.148 118.700 0.210 0.000 2.216 429 N HA -0.135 4.606 4.740 0.001 0.000 0.183 429 N C 1.668 177.209 175.510 0.052 0.000 1.017 429 N CA 1.446 54.552 53.050 0.094 0.000 0.861 429 N CB -0.307 38.236 38.487 0.093 0.000 0.986 429 N HN 0.522 nan 8.380 nan 0.000 0.428 430 E N -0.258 120.001 120.200 0.097 0.000 2.110 430 E HA -0.172 4.179 4.350 0.001 0.000 0.193 430 E C 1.512 178.205 176.600 0.155 0.000 0.988 430 E CA 0.638 57.099 56.400 0.102 0.000 0.804 430 E CB -0.157 29.618 29.700 0.126 0.000 0.745 430 E HN 0.291 nan 8.360 nan 0.000 0.458 431 F N 2.062 122.034 119.950 0.035 0.000 2.060 431 F HA -0.132 4.396 4.527 0.002 0.000 0.295 431 F C 2.251 178.055 175.800 0.007 0.000 1.120 431 F CA 1.522 59.577 58.000 0.091 0.000 1.205 431 F CB -0.449 38.549 39.000 -0.004 0.000 0.986 431 F HN -0.074 nan 8.300 nan 0.000 0.470 432 I N -0.804 119.551 120.570 -0.357 0.000 2.493 432 I HA -0.211 3.960 4.170 0.001 0.000 0.254 432 I C 2.340 178.325 176.117 -0.219 0.000 1.160 432 I CA 1.576 62.620 61.300 -0.427 0.000 1.445 432 I CB -1.050 36.726 38.000 -0.373 0.000 1.086 432 I HN 0.388 nan 8.210 nan 0.000 0.433 433 Q N 2.281 122.007 119.800 -0.124 0.000 2.084 433 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 433 Q C 2.083 178.024 176.000 -0.099 0.000 0.978 433 Q CA 1.803 57.558 55.803 -0.079 0.000 0.844 433 Q CB -0.030 28.683 28.738 -0.041 0.000 0.898 433 Q HN 0.619 nan 8.270 nan 0.000 0.426 434 K N 0.085 120.411 120.400 -0.123 0.000 2.103 434 K HA -0.027 4.293 4.320 0.001 0.000 0.204 434 K C 2.228 178.715 176.600 -0.188 0.000 1.052 434 K CA 0.906 57.061 56.287 -0.219 0.000 0.945 434 K CB -0.038 32.227 32.500 -0.391 0.000 0.722 434 K HN 0.248 nan 8.250 nan 0.000 0.443 435 I N 0.846 121.337 120.570 -0.131 0.000 2.208 435 I HA -0.294 3.877 4.170 0.001 0.000 0.245 435 I C 1.997 178.150 176.117 0.061 0.000 1.097 435 I CA 1.365 62.637 61.300 -0.046 0.000 1.363 435 I CB -0.123 37.659 38.000 -0.364 0.000 1.051 435 I HN 0.101 nan 8.210 nan 0.000 0.413 436 R N -0.066 120.414 120.500 -0.034 0.000 2.313 436 R HA 0.012 4.353 4.340 0.001 0.000 0.199 436 R C 1.912 178.205 176.300 -0.013 0.000 0.958 436 R CA 0.572 56.666 56.100 -0.010 0.000 1.047 436 R CB -0.159 30.120 30.300 -0.034 0.000 0.955 436 R HN 0.379 nan 8.270 nan 0.000 0.481 437 T N 0.398 114.935 114.554 -0.029 0.000 2.708 437 T HA -0.125 4.226 4.350 0.001 0.000 0.266 437 T C 1.358 176.040 174.700 -0.031 0.000 1.037 437 T CA 1.625 63.698 62.100 -0.045 0.000 1.146 437 T CB -0.255 68.562 68.868 -0.085 0.000 0.865 437 T HN 0.430 nan 8.240 nan 0.000 0.435 438 T N 0.775 115.326 114.554 -0.004 0.000 2.860 438 T HA 0.130 4.481 4.350 0.001 0.000 0.299 438 T C 0.522 175.208 174.700 -0.023 0.000 1.045 438 T CA -0.543 61.535 62.100 -0.037 0.000 1.071 438 T CB 0.708 69.519 68.868 -0.096 0.000 0.985 438 T HN -0.084 nan 8.240 nan 0.000 0.537 439 D N 0.152 120.523 120.400 -0.047 0.000 2.123 439 D HA 0.003 4.644 4.640 0.001 0.000 0.200 439 D C 1.733 178.024 176.300 -0.015 0.000 0.976 439 D CA 0.487 54.469 54.000 -0.030 0.000 0.831 439 D CB -0.263 40.514 40.800 -0.038 0.000 0.974 439 D HN 0.513 nan 8.370 nan 0.000 0.469 440 I N 0.473 121.026 120.570 -0.028 0.000 2.761 440 I HA 0.059 4.229 4.170 0.001 0.000 0.261 440 I C 1.985 178.145 176.117 0.073 0.000 1.198 440 I CA 0.740 62.043 61.300 0.005 0.000 1.482 440 I CB -0.498 37.489 38.000 -0.021 0.000 1.100 440 I HN -0.026 nan 8.210 nan 0.000 0.445 441 G N 0.420 109.285 108.800 0.108 0.000 2.418 441 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 441 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 441 G C 1.710 176.661 174.900 0.085 0.000 1.158 441 G CA 1.047 46.266 45.100 0.198 0.000 0.771 441 G HN 0.380 nan 8.290 nan 0.000 0.545 442 K N 0.241 120.667 120.400 0.045 0.000 2.148 442 K HA 0.003 4.323 4.320 0.001 0.000 0.204 442 K C 2.215 178.828 176.600 0.021 0.000 1.050 442 K CA 1.252 57.551 56.287 0.020 0.000 0.942 442 K CB -0.940 31.565 32.500 0.008 0.000 0.724 442 K HN 0.271 nan 8.250 nan 0.000 0.446 443 C N 0.741 120.057 119.300 0.027 0.000 2.446 443 C HA 0.146 4.607 4.460 0.001 0.000 0.279 443 C C 0.820 175.828 174.990 0.031 0.000 1.366 443 C CA -0.420 58.613 59.018 0.025 0.000 1.763 443 C CB -0.855 26.899 27.740 0.023 0.000 1.929 443 C HN 0.360 nan 8.230 nan 0.000 0.509 444 L N 2.272 123.522 121.223 0.044 0.000 2.499 444 L HA 0.133 4.474 4.340 0.001 0.000 0.273 444 L C 0.137 177.023 176.870 0.028 0.000 1.195 444 L CA -0.082 54.784 54.840 0.043 0.000 0.882 444 L CB 0.153 42.245 42.059 0.055 0.000 1.133 444 L HN 0.292 nan 8.230 nan 0.000 0.483 445 I N 2.825 123.412 120.570 0.028 0.000 2.312 445 I HA 0.379 4.550 4.170 0.001 0.000 0.291 445 I C -0.735 175.400 176.117 0.030 0.000 1.031 445 I CA 0.134 61.449 61.300 0.025 0.000 1.293 445 I CB 0.591 38.605 38.000 0.023 0.000 1.403 445 I HN 0.227 nan 8.210 nan 0.000 0.484 446 L N 7.722 128.965 121.223 0.033 0.000 2.330 446 L HA 0.694 5.035 4.340 0.001 0.000 0.271 446 L C -2.098 174.821 176.870 0.082 0.000 1.013 446 L CA -1.776 53.098 54.840 0.056 0.000 0.816 446 L CB 0.857 42.938 42.059 0.037 0.000 1.287 446 L HN 0.548 nan 8.230 nan 0.000 0.435 447 P HA 0.251 nan 4.420 nan 0.000 0.276 447 P C -0.338 177.056 177.300 0.155 0.000 1.230 447 P CA -0.439 62.707 63.100 0.077 0.000 0.776 447 P CB 0.828 32.536 31.700 0.014 0.000 0.888 448 E N 1.163 121.421 120.200 0.096 0.000 2.374 448 E HA -0.029 4.322 4.350 0.001 0.000 0.260 448 E C 0.645 177.274 176.600 0.048 0.000 1.101 448 E CA -0.220 56.271 56.400 0.151 0.000 0.907 448 E CB 0.515 30.273 29.700 0.098 0.000 1.014 448 E HN 0.504 nan 8.360 nan 0.000 0.427 449 Y N 2.400 122.691 120.300 -0.014 0.000 2.128 449 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 449 Y C 2.238 177.967 175.900 -0.286 0.000 1.154 449 Y CA 2.471 60.428 58.100 -0.237 0.000 1.149 449 Y CB -0.053 38.386 38.460 -0.035 0.000 0.976 449 Y HN 0.461 nan 8.280 nan 0.000 0.505 450 S N -0.856 114.837 115.700 -0.011 0.000 2.419 450 S HA -0.179 4.292 4.470 0.001 0.000 0.233 450 S C 2.001 176.469 174.600 -0.220 0.000 1.016 450 S CA 1.226 59.377 58.200 -0.082 0.000 0.974 450 S CB -0.967 62.262 63.200 0.048 0.000 0.786 450 S HN 0.313 nan 8.310 nan 0.000 0.492 451 V N 1.606 121.384 119.914 -0.226 0.000 2.307 451 V HA -0.084 4.037 4.120 0.001 0.000 0.245 451 V C 2.348 178.208 176.094 -0.390 0.000 1.045 451 V CA 1.288 63.451 62.300 -0.229 0.000 1.024 451 V CB -0.701 31.028 31.823 -0.156 0.000 0.651 451 V HN 0.343 nan 8.190 nan 0.000 0.449 452 L N -0.029 120.794 121.223 -0.666 0.000 2.093 452 L HA -0.080 4.261 4.340 0.001 0.000 0.208 452 L C 2.514 178.589 176.870 -1.325 0.000 1.085 452 L CA 1.808 56.008 54.840 -1.067 0.000 0.755 452 L CB -1.295 39.768 42.059 -1.661 0.000 0.904 452 L HN 0.328 nan 8.230 nan 0.000 0.435 453 R N -0.376 119.313 120.500 -1.351 0.000 2.096 453 R HA -0.202 4.138 4.340 0.001 0.000 0.235 453 R C 2.408 178.595 176.300 -0.188 0.000 1.127 453 R CA 1.496 57.108 56.100 -0.815 0.000 0.968 453 R CB -0.055 29.947 30.300 -0.496 0.000 0.861 453 R HN 0.152 nan 8.270 nan 0.000 0.440 454 R N 0.559 120.937 120.500 -0.204 0.000 2.062 454 R HA -0.069 4.272 4.340 0.001 0.000 0.229 454 R C 2.487 178.763 176.300 -0.040 0.000 1.128 454 R CA 1.602 57.664 56.100 -0.063 0.000 0.960 454 R CB -0.327 29.932 30.300 -0.067 0.000 0.855 454 R HN 0.160 nan 8.270 nan 0.000 0.432 455 R N -0.753 119.690 120.500 -0.096 0.000 2.103 455 R HA -0.222 4.119 4.340 0.001 0.000 0.242 455 R C 1.886 178.219 176.300 0.054 0.000 1.142 455 R CA 2.019 58.092 56.100 -0.045 0.000 0.960 455 R CB -0.592 29.659 30.300 -0.083 0.000 0.858 455 R HN 0.430 nan 8.270 nan 0.000 0.439 456 W N 1.221 122.474 121.300 -0.078 0.000 2.379 456 W HA -0.120 4.541 4.660 0.001 0.000 0.307 456 W C 1.779 178.425 176.519 0.211 0.000 1.200 456 W CA 1.367 58.776 57.345 0.106 0.000 1.297 456 W CB -0.471 29.157 29.460 0.281 0.000 1.140 456 W HN 0.049 nan 8.180 nan 0.000 0.507 457 L N 0.336 121.647 121.223 0.147 0.000 2.017 457 L HA -0.255 4.086 4.340 0.001 0.000 0.208 457 L C 2.239 179.125 176.870 0.026 0.000 1.073 457 L CA 1.777 56.640 54.840 0.038 0.000 0.745 457 L CB -1.034 41.055 42.059 0.050 0.000 0.894 457 L HN -0.104 nan 8.230 nan 0.000 0.432 458 D N 0.069 120.459 120.400 -0.016 0.000 2.228 458 D HA -0.177 4.464 4.640 0.001 0.000 0.203 458 D C 2.116 178.353 176.300 -0.106 0.000 0.988 458 D CA 1.061 55.034 54.000 -0.045 0.000 0.864 458 D CB -0.136 40.639 40.800 -0.041 0.000 0.928 458 D HN 0.161 nan 8.370 nan 0.000 0.469 459 L N -0.288 120.803 121.223 -0.221 0.000 2.349 459 L HA -0.071 4.269 4.340 0.001 0.000 0.220 459 L C 0.690 177.236 176.870 -0.540 0.000 1.130 459 L CA 1.079 55.675 54.840 -0.407 0.000 0.791 459 L CB -0.545 41.176 42.059 -0.563 0.000 0.918 459 L HN -0.087 nan 8.230 nan 0.000 0.444 460 F N 0.000 119.833 119.950 -0.195 0.000 2.286 460 F HA 0.000 4.528 4.527 0.001 0.000 0.279 460 F CA 0.000 57.896 58.000 -0.173 0.000 1.383 460 F CB 0.000 38.854 39.000 -0.243 0.000 1.145 460 F HN 0.000 nan 8.300 nan 0.000 0.574