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 2pc4_1_A DATA FIRST_RESID 2 DATA SEQUENCE HCTEYMNAPK KLPADVAEEL ATTAQKLVQA GKGILAADES TQTIKKRFDN DATA SEQUENCE IKLENTIENR ASYRDLLFGT KGLGKFISGA ILFEETLFQK NEAGVPMVNL DATA SEQUENCE LHNENIIPGI KVDKGLVNIP CTDEEKSTQG LDGLAERCKE YYKAGARFAK DATA SEQUENCE WRTVLVIDTA KGKPTDLSIH ETAWGLARYA SICQQNRLVP IVEPEILADG DATA SEQUENCE PHSIEVCAVV TQKVLSCVFK ALQENGVLLE GALLKPNMVT AGYECTAKTT DATA SEQUENCE TQDVGFLTVR TLRRTVPPAL PGVVFLSGGQ SEEEASVNLN SINALGPHPW DATA SEQUENCE ALTFSYGRAL QASVLNTWQG KKENVAKARE VLLQRAEANS LATYGKYKGG DATA SEQUENCE XXXXXAGASL YEKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.326 175.328 -0.004 0.000 0.993 2 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 2 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 3 C N 4.219 123.606 119.300 0.146 0.000 2.439 3 C HA 0.387 4.833 4.460 -0.023 0.000 0.298 3 C C 0.290 175.314 174.990 0.056 0.000 1.094 3 C CA 0.027 59.089 59.018 0.073 0.000 1.609 3 C CB -1.852 25.927 27.740 0.064 0.000 1.723 3 C HN 0.622 nan 8.230 nan 0.000 0.423 4 T N 2.215 116.794 114.554 0.042 0.000 2.669 4 T HA 0.024 4.360 4.350 -0.023 0.000 0.245 4 T C 0.463 175.185 174.700 0.037 0.000 1.053 4 T CA 0.393 62.512 62.100 0.033 0.000 1.387 4 T CB -0.163 68.715 68.868 0.016 0.000 1.045 4 T HN 0.840 nan 8.240 nan 0.000 0.531 5 E N 3.037 123.266 120.200 0.047 0.000 2.803 5 E HA 0.183 4.519 4.350 -0.023 0.000 0.250 5 E C -0.533 176.121 176.600 0.090 0.000 1.102 5 E CA -1.279 55.165 56.400 0.073 0.000 1.017 5 E CB 0.512 30.257 29.700 0.075 0.000 1.346 5 E HN 0.522 nan 8.360 nan 0.000 0.532 6 Y N 0.545 120.851 120.300 0.010 0.000 2.697 6 Y HA 0.077 4.616 4.550 -0.018 0.000 0.349 6 Y C 1.204 177.110 175.900 0.010 0.000 1.120 6 Y CA 0.281 58.387 58.100 0.010 0.000 1.468 6 Y CB 0.347 38.812 38.460 0.008 0.000 1.182 6 Y HN 0.457 nan 8.280 nan 0.000 0.525 7 M N 4.075 123.500 119.600 -0.291 0.000 2.502 7 M HA 0.067 4.533 4.480 -0.023 0.000 0.243 7 M C 0.584 176.780 176.300 -0.173 0.000 1.130 7 M CA 0.391 55.598 55.300 -0.155 0.000 1.055 7 M CB 0.111 32.645 32.600 -0.110 0.000 1.457 7 M HN 0.568 nan 8.290 nan 0.000 0.488 8 N N 1.342 119.827 118.700 -0.360 0.000 2.994 8 N HA 0.440 5.166 4.740 -0.023 0.000 0.306 8 N C -1.490 174.077 175.510 0.095 0.000 1.348 8 N CA -0.094 52.870 53.050 -0.144 0.000 1.109 8 N CB 0.022 38.400 38.487 -0.182 0.000 1.415 8 N HN 0.208 nan 8.380 nan 0.000 0.529 9 A N 0.683 123.575 122.820 0.119 0.000 2.549 9 A HA 0.645 4.951 4.320 -0.023 0.000 0.297 9 A C -2.669 174.960 177.584 0.076 0.000 1.061 9 A CA -1.128 50.999 52.037 0.151 0.000 0.690 9 A CB 0.617 19.755 19.000 0.230 0.000 1.287 9 A HN 0.281 nan 8.150 nan 0.000 0.402 10 P HA 0.230 nan 4.420 nan 0.000 0.267 10 P C -0.456 176.848 177.300 0.006 0.000 1.200 10 P CA 0.021 63.131 63.100 0.017 0.000 0.772 10 P CB 0.421 32.121 31.700 0.000 0.000 0.855 11 K N 1.696 122.086 120.400 -0.017 0.000 2.219 11 K HA 0.201 4.507 4.320 -0.023 0.000 0.258 11 K C 0.161 176.740 176.600 -0.035 0.000 1.008 11 K CA -0.434 55.835 56.287 -0.030 0.000 0.928 11 K CB 0.461 32.926 32.500 -0.057 0.000 0.983 11 K HN 0.350 nan 8.250 nan 0.000 0.484 12 K N 1.356 121.735 120.400 -0.036 0.000 2.218 12 K HA 0.152 4.458 4.320 -0.023 0.000 0.276 12 K C -0.266 176.304 176.600 -0.049 0.000 1.022 12 K CA -0.806 55.459 56.287 -0.036 0.000 0.946 12 K CB 0.366 32.849 32.500 -0.028 0.000 1.000 12 K HN 0.143 nan 8.250 nan 0.000 0.468 13 L N 3.526 124.719 121.223 -0.051 0.000 2.483 13 L HA 0.073 4.399 4.340 -0.023 0.000 0.276 13 L C -1.942 174.897 176.870 -0.051 0.000 1.213 13 L CA -1.340 53.465 54.840 -0.058 0.000 0.843 13 L CB -0.809 41.214 42.059 -0.060 0.000 1.107 13 L HN 0.510 nan 8.230 nan 0.000 0.487 14 P HA -0.017 nan 4.420 nan 0.000 0.265 14 P C 0.255 177.532 177.300 -0.039 0.000 1.187 14 P CA 0.232 63.304 63.100 -0.046 0.000 0.766 14 P CB 0.441 32.110 31.700 -0.051 0.000 0.820 15 A N 3.801 126.602 122.820 -0.031 0.000 1.915 15 A HA -0.299 4.007 4.320 -0.023 0.000 0.220 15 A C 1.585 179.154 177.584 -0.025 0.000 1.198 15 A CA 2.606 54.629 52.037 -0.024 0.000 0.647 15 A CB -1.441 17.548 19.000 -0.019 0.000 0.825 15 A HN 0.654 nan 8.150 nan 0.000 0.456 16 D N -0.726 119.658 120.400 -0.027 0.000 2.097 16 D HA -0.075 4.551 4.640 -0.023 0.000 0.197 16 D C 1.805 178.087 176.300 -0.030 0.000 0.984 16 D CA 1.207 55.192 54.000 -0.025 0.000 0.826 16 D CB -0.585 40.200 40.800 -0.026 0.000 0.973 16 D HN 0.292 nan 8.370 nan 0.000 0.460 17 V N 0.745 120.632 119.914 -0.044 0.000 2.358 17 V HA -0.139 3.967 4.120 -0.023 0.000 0.246 17 V C 2.148 178.216 176.094 -0.043 0.000 1.047 17 V CA 1.996 64.263 62.300 -0.056 0.000 1.035 17 V CB -0.567 31.208 31.823 -0.079 0.000 0.658 17 V HN 0.235 nan 8.190 nan 0.000 0.452 18 A N 0.516 123.312 122.820 -0.040 0.000 1.908 18 A HA -0.290 4.016 4.320 -0.023 0.000 0.218 18 A C 2.166 179.735 177.584 -0.024 0.000 1.181 18 A CA 2.225 54.241 52.037 -0.034 0.000 0.627 18 A CB -0.725 18.256 19.000 -0.032 0.000 0.818 18 A HN 0.884 nan 8.150 nan 0.000 0.445 19 E N -0.167 120.022 120.200 -0.020 0.000 2.106 19 E HA -0.222 4.114 4.350 -0.023 0.000 0.192 19 E C 1.903 178.498 176.600 -0.007 0.000 0.984 19 E CA 1.387 57.779 56.400 -0.013 0.000 0.806 19 E CB -0.325 29.368 29.700 -0.011 0.000 0.750 19 E HN 0.718 nan 8.360 nan 0.000 0.458 20 E N 0.439 120.637 120.200 -0.003 0.000 2.106 20 E HA -0.143 4.193 4.350 -0.023 0.000 0.192 20 E C 2.182 178.792 176.600 0.015 0.000 0.984 20 E CA 0.950 57.359 56.400 0.014 0.000 0.806 20 E CB -0.032 29.688 29.700 0.032 0.000 0.750 20 E HN 0.384 nan 8.360 nan 0.000 0.458 21 L N 0.425 121.649 121.223 0.003 0.000 2.046 21 L HA -0.168 4.158 4.340 -0.023 0.000 0.208 21 L C 2.658 179.520 176.870 -0.013 0.000 1.077 21 L CA 1.097 55.936 54.840 -0.002 0.000 0.747 21 L CB -0.469 41.577 42.059 -0.022 0.000 0.896 21 L HN 0.199 nan 8.230 nan 0.000 0.432 22 A N -0.328 122.483 122.820 -0.016 0.000 1.883 22 A HA -0.218 4.088 4.320 -0.023 0.000 0.217 22 A C 2.379 179.950 177.584 -0.022 0.000 1.186 22 A CA 2.479 54.505 52.037 -0.018 0.000 0.624 22 A CB -0.983 18.009 19.000 -0.015 0.000 0.822 22 A HN 0.398 nan 8.150 nan 0.000 0.444 23 T N -0.314 114.229 114.554 -0.017 0.000 2.777 23 T HA -0.106 4.230 4.350 -0.023 0.000 0.266 23 T C 2.015 176.695 174.700 -0.033 0.000 1.040 23 T CA 1.877 63.965 62.100 -0.021 0.000 1.141 23 T CB -0.580 68.281 68.868 -0.013 0.000 0.868 23 T HN 0.556 nan 8.240 nan 0.000 0.444 24 T N 2.082 116.621 114.554 -0.025 0.000 2.746 24 T HA -0.038 4.298 4.350 -0.023 0.000 0.267 24 T C 2.409 177.057 174.700 -0.086 0.000 1.039 24 T CA 1.183 63.259 62.100 -0.040 0.000 1.142 24 T CB -0.544 68.326 68.868 0.005 0.000 0.866 24 T HN 0.434 nan 8.240 nan 0.000 0.444 25 A N 1.426 124.201 122.820 -0.075 0.000 1.902 25 A HA -0.138 4.168 4.320 -0.023 0.000 0.217 25 A C 2.395 179.917 177.584 -0.103 0.000 1.181 25 A CA 1.161 53.137 52.037 -0.102 0.000 0.623 25 A CB -0.490 18.469 19.000 -0.067 0.000 0.818 25 A HN 0.390 nan 8.150 nan 0.000 0.443 26 Q N -0.341 119.417 119.800 -0.070 0.000 2.050 26 Q HA -0.184 4.142 4.340 -0.023 0.000 0.202 26 Q C 2.057 178.009 176.000 -0.080 0.000 0.980 26 Q CA 1.760 57.527 55.803 -0.060 0.000 0.840 26 Q CB -0.305 28.411 28.738 -0.037 0.000 0.898 26 Q HN 0.591 nan 8.270 nan 0.000 0.424 27 K N 0.414 120.762 120.400 -0.088 0.000 2.057 27 K HA -0.119 4.187 4.320 -0.023 0.000 0.207 27 K C 1.943 178.453 176.600 -0.149 0.000 1.049 27 K CA 0.657 56.884 56.287 -0.100 0.000 0.931 27 K CB -0.218 32.229 32.500 -0.089 0.000 0.714 27 K HN 0.015 nan 8.250 nan 0.000 0.440 28 L N -0.107 120.993 121.223 -0.204 0.000 2.191 28 L HA -0.095 4.231 4.340 -0.023 0.000 0.212 28 L C 1.389 178.092 176.870 -0.278 0.000 1.103 28 L CA 1.410 56.067 54.840 -0.305 0.000 0.769 28 L CB -0.561 41.230 42.059 -0.446 0.000 0.908 28 L HN 0.113 nan 8.230 nan 0.000 0.438 29 V N -3.874 115.918 119.914 -0.203 0.000 2.982 29 V HA 0.287 4.393 4.120 -0.023 0.000 0.368 29 V C 0.757 176.783 176.094 -0.113 0.000 1.350 29 V CA -0.750 61.444 62.300 -0.178 0.000 1.251 29 V CB -0.629 31.110 31.823 -0.139 0.000 1.284 29 V HN 0.223 nan 8.190 nan 0.000 0.533 30 Q N 1.724 121.459 119.800 -0.108 0.000 2.394 30 Q HA 0.376 4.702 4.340 -0.023 0.000 0.303 30 Q C 0.931 176.915 176.000 -0.028 0.000 1.117 30 Q CA 0.594 56.363 55.803 -0.056 0.000 0.966 30 Q CB 0.666 29.369 28.738 -0.058 0.000 1.275 30 Q HN 0.867 nan 8.270 nan 0.000 0.429 31 A N 1.657 124.498 122.820 0.036 0.000 2.566 31 A HA 0.316 4.622 4.320 -0.023 0.000 0.245 31 A C 1.189 178.835 177.584 0.103 0.000 1.056 31 A CA 0.668 52.777 52.037 0.120 0.000 0.757 31 A CB -0.721 18.395 19.000 0.193 0.000 0.979 31 A HN 1.077 nan 8.150 nan 0.000 0.508 32 G N 1.871 110.627 108.800 -0.074 0.000 2.168 32 G HA2 -0.248 3.698 3.960 -0.023 0.000 0.257 32 G HA3 -0.248 3.698 3.960 -0.023 0.000 0.257 32 G C 0.152 175.024 174.900 -0.046 0.000 0.997 32 G CA 1.067 45.986 45.100 -0.301 0.000 0.708 32 G HN 0.903 nan 8.290 nan 0.000 0.520 33 K N -0.716 119.635 120.400 -0.080 0.000 2.385 33 K HA 0.719 5.025 4.320 -0.023 0.000 0.248 33 K C 0.387 176.729 176.600 -0.430 0.000 0.955 33 K CA -0.313 55.910 56.287 -0.106 0.000 0.816 33 K CB 2.223 34.668 32.500 -0.092 0.000 1.250 33 K HN 0.392 nan 8.250 nan 0.000 0.434 34 G N 0.845 109.210 108.800 -0.724 0.000 2.870 34 G HA2 0.612 4.558 3.960 -0.023 0.000 0.299 34 G HA3 0.612 4.558 3.960 -0.023 0.000 0.299 34 G C -1.340 173.126 174.900 -0.723 0.000 1.324 34 G CA -0.746 43.482 45.100 -1.452 0.000 0.808 34 G HN 0.421 nan 8.290 nan 0.000 0.535 35 I N 0.354 120.574 120.570 -0.583 0.000 2.441 35 I HA 0.357 4.513 4.170 -0.023 0.000 0.295 35 I C -0.899 175.281 176.117 0.105 0.000 0.994 35 I CA -0.779 60.425 61.300 -0.160 0.000 1.144 35 I CB 2.039 39.941 38.000 -0.162 0.000 1.314 35 I HN 0.242 nan 8.210 nan 0.000 0.445 36 L N 6.689 128.004 121.223 0.154 0.000 2.257 36 L HA 0.538 4.864 4.340 -0.023 0.000 0.290 36 L C 0.167 177.153 176.870 0.193 0.000 1.044 36 L CA -0.237 54.731 54.840 0.213 0.000 0.810 36 L CB 0.895 43.077 42.059 0.204 0.000 1.193 36 L HN 0.658 nan 8.230 nan 0.000 0.425 37 A N 5.073 128.016 122.820 0.204 0.000 2.527 37 A HA 0.638 4.944 4.320 -0.023 0.000 0.313 37 A C 0.620 178.305 177.584 0.168 0.000 1.410 37 A CA 0.197 52.341 52.037 0.177 0.000 1.060 37 A CB -0.279 18.826 19.000 0.174 0.000 1.137 37 A HN 1.054 nan 8.150 nan 0.000 0.542 38 A N 2.953 125.881 122.820 0.179 0.000 2.827 38 A HA 0.379 4.685 4.320 -0.023 0.000 0.300 38 A C 0.499 178.188 177.584 0.174 0.000 1.237 38 A CA 0.146 52.298 52.037 0.191 0.000 0.964 38 A CB -0.101 19.087 19.000 0.313 0.000 1.143 38 A HN 0.721 nan 8.150 nan 0.000 0.554 39 D N -0.529 119.952 120.400 0.136 0.000 2.427 39 D HA 0.103 4.729 4.640 -0.023 0.000 0.224 39 D C -0.359 176.004 176.300 0.104 0.000 1.157 39 D CA -0.146 53.942 54.000 0.148 0.000 0.828 39 D CB -0.051 40.817 40.800 0.114 0.000 0.974 39 D HN 0.304 nan 8.370 nan 0.000 0.498 40 E N 0.930 121.144 120.200 0.023 0.000 2.413 40 E HA 0.164 4.500 4.350 -0.023 0.000 0.263 40 E C 0.675 177.081 176.600 -0.324 0.000 1.015 40 E CA -0.120 56.219 56.400 -0.102 0.000 0.916 40 E CB 0.778 30.417 29.700 -0.101 0.000 0.947 40 E HN 0.294 nan 8.360 nan 0.000 0.440 41 S N 1.369 116.793 115.700 -0.461 0.000 2.641 41 S HA 0.095 4.551 4.470 -0.023 0.000 0.261 41 S C 1.027 175.259 174.600 -0.613 0.000 1.257 41 S CA -0.380 57.285 58.200 -0.893 0.000 0.983 41 S CB 0.964 63.836 63.200 -0.548 0.000 0.990 41 S HN 0.486 nan 8.310 nan 0.000 0.572 42 T N 1.239 115.449 114.554 -0.573 0.000 2.788 42 T HA -0.113 4.223 4.350 -0.023 0.000 0.268 42 T C 1.882 176.454 174.700 -0.212 0.000 1.044 42 T CA 1.846 63.772 62.100 -0.291 0.000 1.139 42 T CB -0.437 68.338 68.868 -0.155 0.000 0.867 42 T HN 0.669 nan 8.240 nan 0.000 0.454 43 Q N 0.283 119.966 119.800 -0.194 0.000 2.172 43 Q HA -0.006 4.320 4.340 -0.023 0.000 0.200 43 Q C 2.561 178.472 176.000 -0.149 0.000 0.964 43 Q CA 1.259 56.980 55.803 -0.136 0.000 0.855 43 Q CB -0.198 28.478 28.738 -0.102 0.000 0.918 43 Q HN 0.400 nan 8.270 nan 0.000 0.444 44 T N 0.866 115.309 114.554 -0.185 0.000 2.732 44 T HA -0.081 4.255 4.350 -0.023 0.000 0.261 44 T C 1.683 176.257 174.700 -0.210 0.000 1.040 44 T CA 0.740 62.740 62.100 -0.167 0.000 1.145 44 T CB -0.162 68.612 68.868 -0.157 0.000 0.866 44 T HN 0.101 nan 8.240 nan 0.000 0.427 45 I N 1.425 121.821 120.570 -0.290 0.000 2.756 45 I HA -0.020 4.136 4.170 -0.023 0.000 0.262 45 I C 2.208 177.973 176.117 -0.585 0.000 1.225 45 I CA 1.048 62.074 61.300 -0.457 0.000 1.472 45 I CB -0.324 37.386 38.000 -0.484 0.000 1.094 45 I HN 0.065 nan 8.210 nan 0.000 0.454 46 K N 0.609 120.817 120.400 -0.320 0.000 2.026 46 K HA -0.254 4.052 4.320 -0.023 0.000 0.208 46 K C 2.256 178.794 176.600 -0.104 0.000 1.048 46 K CA 1.547 57.734 56.287 -0.167 0.000 0.929 46 K CB -0.173 32.278 32.500 -0.083 0.000 0.713 46 K HN 0.242 nan 8.250 nan 0.000 0.439 47 K N 0.153 120.486 120.400 -0.112 0.000 2.209 47 K HA -0.111 4.195 4.320 -0.023 0.000 0.204 47 K C 2.023 178.593 176.600 -0.049 0.000 1.048 47 K CA 0.934 57.182 56.287 -0.064 0.000 0.940 47 K CB 0.153 32.613 32.500 -0.066 0.000 0.729 47 K HN 0.064 nan 8.250 nan 0.000 0.451 48 R N -0.143 120.295 120.500 -0.103 0.000 2.090 48 R HA -0.058 4.268 4.340 -0.023 0.000 0.228 48 R C 2.057 178.424 176.300 0.110 0.000 1.110 48 R CA 0.930 56.998 56.100 -0.053 0.000 0.973 48 R CB -0.724 29.490 30.300 -0.143 0.000 0.869 48 R HN 0.197 nan 8.270 nan 0.000 0.440 49 F N 1.894 121.807 119.950 -0.063 0.000 2.407 49 F HA -0.036 4.477 4.527 -0.023 0.000 0.299 49 F C 1.768 177.531 175.800 -0.061 0.000 1.097 49 F CA 0.068 58.029 58.000 -0.064 0.000 1.422 49 F CB -0.559 38.412 39.000 -0.049 0.000 1.067 49 F HN -0.015 nan 8.300 nan 0.000 0.539 50 D N 0.034 120.510 120.400 0.126 0.000 2.117 50 D HA -0.149 4.477 4.640 -0.023 0.000 0.198 50 D C 1.872 178.186 176.300 0.024 0.000 0.982 50 D CA 0.942 54.972 54.000 0.050 0.000 0.828 50 D CB -0.459 40.354 40.800 0.021 0.000 0.967 50 D HN 0.303 nan 8.370 nan 0.000 0.464 51 N N 0.558 119.274 118.700 0.026 0.000 2.036 51 N HA -0.157 4.569 4.740 -0.023 0.000 0.195 51 N C 1.707 177.216 175.510 -0.001 0.000 1.037 51 N CA 1.243 54.300 53.050 0.010 0.000 0.855 51 N CB -0.173 38.323 38.487 0.015 0.000 1.033 51 N HN 0.291 nan 8.380 nan 0.000 0.423 52 I N -2.124 118.448 120.570 0.003 0.000 3.752 52 I HA 0.202 4.358 4.170 -0.023 0.000 0.313 52 I C -0.675 175.389 176.117 -0.087 0.000 1.304 52 I CA -0.219 61.055 61.300 -0.044 0.000 1.171 52 I CB 0.046 38.013 38.000 -0.056 0.000 1.038 52 I HN -0.097 nan 8.210 nan 0.000 0.427 53 K N 1.657 122.023 120.400 -0.056 0.000 4.405 53 K HA -0.159 4.147 4.320 -0.023 0.000 0.287 53 K C -0.940 175.591 176.600 -0.116 0.000 0.905 53 K CA 0.516 56.761 56.287 -0.070 0.000 0.867 53 K CB -1.376 31.081 32.500 -0.072 0.000 1.652 53 K HN 0.565 nan 8.250 nan 0.000 0.435 54 L N -0.449 120.711 121.223 -0.104 0.000 2.445 54 L HA 0.362 4.688 4.340 -0.023 0.000 0.262 54 L C -0.188 176.635 176.870 -0.078 0.000 0.974 54 L CA -0.496 54.234 54.840 -0.184 0.000 0.822 54 L CB 1.913 43.728 42.059 -0.407 0.000 1.339 54 L HN 0.297 nan 8.230 nan 0.000 0.409 55 E N 1.995 122.145 120.200 -0.084 0.000 2.338 55 E HA 0.074 4.410 4.350 -0.023 0.000 0.272 55 E C -0.527 176.125 176.600 0.088 0.000 1.029 55 E CA -0.307 56.094 56.400 0.002 0.000 0.872 55 E CB 0.770 30.461 29.700 -0.015 0.000 1.015 55 E HN 0.583 nan 8.360 nan 0.000 0.417 56 N N 3.362 122.170 118.700 0.180 0.000 3.050 56 N HA 0.010 4.736 4.740 -0.023 0.000 0.289 56 N C -1.106 174.515 175.510 0.184 0.000 1.209 56 N CA -0.071 53.156 53.050 0.295 0.000 1.154 56 N CB 0.060 38.654 38.487 0.179 0.000 1.444 56 N HN 0.434 nan 8.380 nan 0.000 0.529 57 T N -1.258 113.399 114.554 0.172 0.000 2.944 57 T HA 0.366 4.702 4.350 -0.023 0.000 0.284 57 T C 1.639 176.430 174.700 0.151 0.000 1.010 57 T CA -0.746 61.425 62.100 0.118 0.000 1.025 57 T CB 0.787 69.695 68.868 0.067 0.000 1.079 57 T HN 0.087 nan 8.240 nan 0.000 0.516 58 I N 0.575 121.216 120.570 0.117 0.000 2.394 58 I HA -0.031 4.125 4.170 -0.023 0.000 0.251 58 I C 2.367 178.563 176.117 0.131 0.000 1.136 58 I CA 1.177 62.553 61.300 0.126 0.000 1.425 58 I CB -0.751 37.309 38.000 0.100 0.000 1.079 58 I HN 0.672 nan 8.210 nan 0.000 0.425 59 E N 0.596 120.860 120.200 0.107 0.000 2.072 59 E HA -0.133 4.203 4.350 -0.023 0.000 0.190 59 E C 1.943 178.621 176.600 0.129 0.000 0.982 59 E CA 0.841 57.300 56.400 0.099 0.000 0.803 59 E CB -0.271 29.468 29.700 0.064 0.000 0.755 59 E HN 0.374 nan 8.360 nan 0.000 0.453 60 N N 0.561 119.339 118.700 0.130 0.000 2.142 60 N HA -0.079 4.647 4.740 -0.023 0.000 0.186 60 N C 1.611 177.330 175.510 0.348 0.000 1.023 60 N CA 0.878 54.011 53.050 0.139 0.000 0.852 60 N CB -0.069 38.384 38.487 -0.058 0.000 0.998 60 N HN 0.116 nan 8.380 nan 0.000 0.424 61 R N 0.596 121.342 120.500 0.409 0.000 2.081 61 R HA 0.027 4.353 4.340 -0.023 0.000 0.235 61 R C 2.139 178.598 176.300 0.266 0.000 1.131 61 R CA 1.280 57.637 56.100 0.429 0.000 0.960 61 R CB -0.330 30.140 30.300 0.283 0.000 0.856 61 R HN 0.172 nan 8.270 nan 0.000 0.436 62 A N 0.586 123.520 122.820 0.189 0.000 1.933 62 A HA -0.124 4.182 4.320 -0.023 0.000 0.218 62 A C 2.215 179.846 177.584 0.078 0.000 1.175 62 A CA 1.611 53.717 52.037 0.115 0.000 0.628 62 A CB -0.336 18.729 19.000 0.108 0.000 0.814 62 A HN 0.209 nan 8.150 nan 0.000 0.444 63 S N -1.808 113.979 115.700 0.144 0.000 2.402 63 S HA -0.108 4.348 4.470 -0.023 0.000 0.229 63 S C 1.827 176.458 174.600 0.053 0.000 1.021 63 S CA 1.278 59.566 58.200 0.146 0.000 0.974 63 S CB -0.456 62.907 63.200 0.272 0.000 0.800 63 S HN 0.701 nan 8.310 nan 0.000 0.484 64 Y N 2.372 122.628 120.300 -0.073 0.000 2.220 64 Y HA 0.023 4.559 4.550 -0.023 0.000 0.291 64 Y C 2.124 177.763 175.900 -0.434 0.000 1.129 64 Y CA 1.257 59.101 58.100 -0.427 0.000 1.161 64 Y CB -0.232 38.151 38.460 -0.127 0.000 0.997 64 Y HN -0.022 nan 8.280 nan 0.000 0.522 65 R N 0.540 120.735 120.500 -0.508 0.000 2.115 65 R HA -0.073 4.253 4.340 -0.023 0.000 0.226 65 R C 1.927 177.670 176.300 -0.929 0.000 1.100 65 R CA 1.394 56.914 56.100 -0.968 0.000 0.980 65 R CB -0.882 29.048 30.300 -0.615 0.000 0.875 65 R HN 0.463 nan 8.270 nan 0.000 0.445 66 D N 0.125 120.281 120.400 -0.407 0.000 2.097 66 D HA -0.167 4.459 4.640 -0.023 0.000 0.195 66 D C 1.762 177.906 176.300 -0.259 0.000 0.989 66 D CA 0.982 54.852 54.000 -0.216 0.000 0.827 66 D CB -0.039 40.715 40.800 -0.075 0.000 0.966 66 D HN 0.187 nan 8.370 nan 0.000 0.456 67 L N -0.189 120.823 121.223 -0.352 0.000 1.990 67 L HA -0.191 4.135 4.340 -0.023 0.000 0.213 67 L C 2.373 179.028 176.870 -0.358 0.000 1.072 67 L CA 1.295 55.919 54.840 -0.360 0.000 0.755 67 L CB -0.250 41.472 42.059 -0.562 0.000 0.889 67 L HN 0.188 nan 8.230 nan 0.000 0.432 68 L N -1.281 119.600 121.223 -0.571 0.000 1.988 68 L HA -0.211 4.115 4.340 -0.023 0.000 0.207 68 L C 2.477 179.293 176.870 -0.090 0.000 1.071 68 L CA 1.196 55.785 54.840 -0.418 0.000 0.744 68 L CB -0.710 40.950 42.059 -0.664 0.000 0.893 68 L HN 0.204 nan 8.230 nan 0.000 0.433 69 F N 0.056 119.923 119.950 -0.139 0.000 2.456 69 F HA 0.049 4.562 4.527 -0.023 0.000 0.298 69 F C 2.317 178.087 175.800 -0.050 0.000 1.104 69 F CA 0.519 58.474 58.000 -0.075 0.000 1.435 69 F CB -1.556 37.407 39.000 -0.061 0.000 1.078 69 F HN -0.011 nan 8.300 nan 0.000 0.546 70 G N -0.607 108.245 108.800 0.086 0.000 3.088 70 G HA2 -0.008 3.938 3.960 -0.023 0.000 0.212 70 G HA3 -0.008 3.938 3.960 -0.023 0.000 0.212 70 G C 0.414 175.331 174.900 0.028 0.000 1.173 70 G CA 0.000 45.129 45.100 0.048 0.000 0.779 70 G HN 0.161 nan 8.290 nan 0.000 0.540 71 T N 1.033 115.605 114.554 0.030 0.000 2.834 71 T HA 0.262 4.598 4.350 -0.023 0.000 0.298 71 T C 0.379 175.101 174.700 0.035 0.000 0.966 71 T CA -0.034 62.084 62.100 0.030 0.000 1.141 71 T CB 1.416 70.307 68.868 0.038 0.000 0.905 71 T HN 0.192 nan 8.240 nan 0.000 0.535 72 K N 2.225 122.642 120.400 0.029 0.000 2.322 72 K HA 0.418 4.724 4.320 -0.023 0.000 0.283 72 K C 1.217 177.824 176.600 0.012 0.000 1.042 72 K CA 0.632 56.930 56.287 0.019 0.000 0.958 72 K CB -0.077 32.435 32.500 0.019 0.000 0.984 72 K HN 0.757 nan 8.250 nan 0.000 0.473 73 G N 3.592 112.379 108.800 -0.021 0.000 2.179 73 G HA2 -0.281 3.665 3.960 -0.023 0.000 0.257 73 G HA3 -0.281 3.665 3.960 -0.023 0.000 0.257 73 G C 0.367 175.197 174.900 -0.116 0.000 1.010 73 G CA 0.427 45.479 45.100 -0.079 0.000 0.736 73 G HN 0.588 nan 8.290 nan 0.000 0.513 74 L N 0.919 122.125 121.223 -0.028 0.000 2.109 74 L HA 0.330 4.656 4.340 -0.023 0.000 0.207 74 L C 2.624 179.473 176.870 -0.035 0.000 1.086 74 L CA 2.916 57.775 54.840 0.032 0.000 0.760 74 L CB -0.876 41.234 42.059 0.085 0.000 0.910 74 L HN 0.313 nan 8.230 nan 0.000 0.437 75 G N -0.943 107.814 108.800 -0.072 0.000 2.535 75 G HA2 -0.322 3.624 3.960 -0.023 0.000 0.218 75 G HA3 -0.322 3.624 3.960 -0.023 0.000 0.218 75 G C 1.653 176.456 174.900 -0.163 0.000 1.122 75 G CA 0.815 45.862 45.100 -0.088 0.000 0.769 75 G HN 0.345 nan 8.290 nan 0.000 0.549 76 K N -0.199 119.998 120.400 -0.338 0.000 2.103 76 K HA -0.030 4.276 4.320 -0.023 0.000 0.207 76 K C 1.421 177.740 176.600 -0.469 0.000 1.048 76 K CA 1.289 57.247 56.287 -0.547 0.000 0.930 76 K CB -0.205 31.675 32.500 -1.033 0.000 0.716 76 K HN 0.389 nan 8.250 nan 0.000 0.444 77 F N -0.794 119.191 119.950 0.060 0.000 2.724 77 F HA 0.339 4.851 4.527 -0.024 0.000 0.306 77 F C 0.104 175.966 175.800 0.102 0.000 1.100 77 F CA -0.695 57.360 58.000 0.092 0.000 1.255 77 F CB 0.474 39.544 39.000 0.117 0.000 1.072 77 F HN -0.211 nan 8.300 nan 0.000 0.589 78 I N 0.739 121.407 120.570 0.162 0.000 2.406 78 I HA 0.209 4.365 4.170 -0.023 0.000 0.290 78 I C 1.127 177.229 176.117 -0.024 0.000 0.999 78 I CA -0.341 61.013 61.300 0.089 0.000 1.124 78 I CB 1.577 39.651 38.000 0.124 0.000 1.289 78 I HN 0.013 nan 8.210 nan 0.000 0.441 79 S N 3.582 119.224 115.700 -0.096 0.000 2.456 79 S HA 0.316 4.772 4.470 -0.023 0.000 0.224 79 S C 0.800 175.326 174.600 -0.123 0.000 1.035 79 S CA 0.141 58.263 58.200 -0.129 0.000 0.940 79 S CB 0.647 63.732 63.200 -0.191 0.000 0.799 79 S HN 0.749 nan 8.310 nan 0.000 0.508 80 G N -0.133 108.600 108.800 -0.112 0.000 2.690 80 G HA2 0.684 4.630 3.960 -0.023 0.000 0.291 80 G HA3 0.684 4.630 3.960 -0.023 0.000 0.291 80 G C -1.780 173.173 174.900 0.088 0.000 1.403 80 G CA -0.432 44.667 45.100 -0.003 0.000 0.864 80 G HN 0.633 nan 8.290 nan 0.000 0.480 81 A N 0.813 123.717 122.820 0.140 0.000 2.353 81 A HA 0.724 5.030 4.320 -0.023 0.000 0.299 81 A C -0.314 177.281 177.584 0.017 0.000 1.089 81 A CA -0.583 51.472 52.037 0.030 0.000 0.736 81 A CB 0.701 19.546 19.000 -0.258 0.000 1.195 81 A HN 0.670 nan 8.150 nan 0.000 0.447 82 I N 3.459 124.084 120.570 0.092 0.000 2.371 82 I HA 0.279 4.435 4.170 -0.023 0.000 0.290 82 I C -0.398 175.704 176.117 -0.024 0.000 1.028 82 I CA 0.022 61.309 61.300 -0.023 0.000 1.345 82 I CB 0.634 38.693 38.000 0.099 0.000 1.407 82 I HN 0.480 nan 8.210 nan 0.000 0.501 83 L N 5.639 126.793 121.223 -0.115 0.000 2.319 83 L HA 0.517 4.843 4.340 -0.023 0.000 0.267 83 L C -0.409 176.466 176.870 0.009 0.000 1.011 83 L CA -0.786 54.044 54.840 -0.017 0.000 0.818 83 L CB 1.988 43.990 42.059 -0.094 0.000 1.316 83 L HN 0.405 nan 8.230 nan 0.000 0.432 84 F N 0.677 120.604 119.950 -0.038 0.000 2.371 84 F HA 0.153 4.666 4.527 -0.024 0.000 0.329 84 F C 1.466 177.244 175.800 -0.035 0.000 1.107 84 F CA 0.027 58.001 58.000 -0.043 0.000 1.137 84 F CB 1.063 40.061 39.000 -0.003 0.000 1.214 84 F HN 0.660 nan 8.300 nan 0.000 0.536 85 E N 2.179 121.829 120.200 -0.916 0.000 2.065 85 E HA -0.316 4.020 4.350 -0.023 0.000 0.201 85 E C 1.898 178.465 176.600 -0.056 0.000 1.016 85 E CA 1.975 58.086 56.400 -0.482 0.000 0.818 85 E CB -0.217 29.176 29.700 -0.511 0.000 0.749 85 E HN 0.892 nan 8.360 nan 0.000 0.453 86 E N -0.610 119.573 120.200 -0.028 0.000 2.068 86 E HA -0.254 4.082 4.350 -0.023 0.000 0.207 86 E C 1.953 178.693 176.600 0.233 0.000 1.032 86 E CA 2.351 58.882 56.400 0.219 0.000 0.839 86 E CB -0.142 29.781 29.700 0.372 0.000 0.758 86 E HN 0.288 nan 8.360 nan 0.000 0.457 87 T N 1.434 116.124 114.554 0.226 0.000 2.788 87 T HA -0.174 4.162 4.350 -0.023 0.000 0.268 87 T C 1.789 176.552 174.700 0.105 0.000 1.044 87 T CA 1.120 63.336 62.100 0.194 0.000 1.139 87 T CB -0.281 68.733 68.868 0.242 0.000 0.867 87 T HN 0.130 nan 8.240 nan 0.000 0.454 88 L N 0.221 121.443 121.223 -0.002 0.000 2.131 88 L HA 0.077 4.403 4.340 -0.023 0.000 0.210 88 L C 1.169 177.844 176.870 -0.324 0.000 1.092 88 L CA 1.656 56.366 54.840 -0.218 0.000 0.759 88 L CB -0.517 41.310 42.059 -0.387 0.000 0.903 88 L HN 0.226 nan 8.230 nan 0.000 0.435 89 F N -1.414 118.546 119.950 0.017 0.000 2.641 89 F HA 0.295 4.809 4.527 -0.023 0.000 0.302 89 F C 1.188 177.013 175.800 0.042 0.000 1.098 89 F CA -0.318 57.700 58.000 0.029 0.000 1.318 89 F CB -0.162 38.857 39.000 0.031 0.000 1.035 89 F HN 0.098 nan 8.300 nan 0.000 0.551 90 Q N 1.338 121.244 119.800 0.177 0.000 2.221 90 Q HA 0.434 4.760 4.340 -0.023 0.000 0.242 90 Q C -0.701 175.363 176.000 0.107 0.000 0.940 90 Q CA -0.511 55.381 55.803 0.148 0.000 0.896 90 Q CB 1.145 29.974 28.738 0.152 0.000 1.226 90 Q HN 0.153 nan 8.270 nan 0.000 0.463 91 K N 1.644 122.101 120.400 0.094 0.000 2.328 91 K HA 0.315 4.621 4.320 -0.023 0.000 0.246 91 K C -0.703 175.939 176.600 0.070 0.000 0.955 91 K CA -1.044 55.286 56.287 0.071 0.000 0.817 91 K CB 1.139 33.674 32.500 0.058 0.000 1.208 91 K HN 0.706 nan 8.250 nan 0.000 0.432 92 N N 0.710 119.445 118.700 0.059 0.000 2.347 92 N HA -0.008 4.718 4.740 -0.023 0.000 0.253 92 N C 0.343 175.883 175.510 0.050 0.000 1.274 92 N CA -0.044 53.038 53.050 0.053 0.000 0.941 92 N CB 0.511 39.023 38.487 0.043 0.000 1.200 92 N HN 0.459 nan 8.380 nan 0.000 0.514 93 E N 0.165 120.395 120.200 0.051 0.000 2.160 93 E HA -0.081 4.255 4.350 -0.023 0.000 0.195 93 E C 1.521 178.144 176.600 0.037 0.000 0.991 93 E CA 1.976 58.404 56.400 0.046 0.000 0.810 93 E CB -0.626 29.103 29.700 0.048 0.000 0.742 93 E HN 0.736 nan 8.360 nan 0.000 0.466 94 A N -0.815 122.025 122.820 0.034 0.000 2.235 94 A HA 0.304 4.610 4.320 -0.023 0.000 0.208 94 A C 1.757 179.356 177.584 0.025 0.000 1.172 94 A CA 1.086 53.139 52.037 0.028 0.000 0.786 94 A CB -0.416 18.600 19.000 0.026 0.000 0.804 94 A HN 0.315 nan 8.150 nan 0.000 0.479 95 G N -1.999 106.819 108.800 0.029 0.000 2.176 95 G HA2 -0.196 3.750 3.960 -0.023 0.000 0.232 95 G HA3 -0.196 3.750 3.960 -0.023 0.000 0.232 95 G C 0.165 175.079 174.900 0.023 0.000 0.986 95 G CA 0.034 45.151 45.100 0.027 0.000 0.643 95 G HN 0.777 nan 8.290 nan 0.000 0.522 96 V N 3.149 123.077 119.914 0.022 0.000 2.555 96 V HA 0.390 4.496 4.120 -0.023 0.000 0.286 96 V C -1.306 174.799 176.094 0.018 0.000 1.044 96 V CA -1.263 61.045 62.300 0.013 0.000 1.026 96 V CB 1.165 32.997 31.823 0.014 0.000 0.981 96 V HN 0.219 nan 8.190 nan 0.000 0.480 97 P HA 0.095 nan 4.420 nan 0.000 0.263 97 P C 0.717 178.024 177.300 0.012 0.000 1.195 97 P CA 0.243 63.341 63.100 -0.003 0.000 0.762 97 P CB 0.579 32.248 31.700 -0.050 0.000 0.799 98 M N 2.971 122.606 119.600 0.059 0.000 2.374 98 M HA -0.120 4.346 4.480 -0.023 0.000 0.264 98 M C 1.873 178.236 176.300 0.106 0.000 1.067 98 M CA 1.389 56.770 55.300 0.134 0.000 1.103 98 M CB -0.601 32.132 32.600 0.222 0.000 1.402 98 M HN 0.190 nan 8.290 nan 0.000 0.444 99 V N -1.478 118.446 119.914 0.017 0.000 2.490 99 V HA -0.206 3.900 4.120 -0.023 0.000 0.250 99 V C 1.461 177.630 176.094 0.125 0.000 1.061 99 V CA 2.101 64.404 62.300 0.006 0.000 1.064 99 V CB -1.194 30.614 31.823 -0.025 0.000 0.670 99 V HN 0.388 nan 8.190 nan 0.000 0.461 100 N N 0.857 119.523 118.700 -0.056 0.000 2.396 100 N HA 0.075 4.801 4.740 -0.023 0.000 0.180 100 N C 1.628 177.162 175.510 0.041 0.000 1.028 100 N CA 1.265 54.241 53.050 -0.124 0.000 0.893 100 N CB -0.513 37.859 38.487 -0.192 0.000 0.967 100 N HN 0.508 nan 8.380 nan 0.000 0.440 101 L N -0.129 121.133 121.223 0.066 0.000 2.093 101 L HA -0.075 4.251 4.340 -0.023 0.000 0.208 101 L C 1.790 178.704 176.870 0.073 0.000 1.085 101 L CA 0.864 55.755 54.840 0.086 0.000 0.755 101 L CB -0.458 41.685 42.059 0.141 0.000 0.904 101 L HN 0.178 nan 8.230 nan 0.000 0.435 102 L N -1.226 120.018 121.223 0.036 0.000 2.027 102 L HA -0.195 4.131 4.340 -0.023 0.000 0.206 102 L C 2.606 179.467 176.870 -0.014 0.000 1.074 102 L CA 1.090 55.899 54.840 -0.053 0.000 0.745 102 L CB -0.846 41.091 42.059 -0.202 0.000 0.898 102 L HN 0.196 nan 8.230 nan 0.000 0.433 103 H N 0.204 119.224 119.070 -0.084 0.000 2.321 103 H HA -0.175 4.368 4.556 -0.022 0.000 0.295 103 H C 2.171 177.471 175.328 -0.047 0.000 1.102 103 H CA 1.933 57.941 56.048 -0.067 0.000 1.266 103 H CB -0.259 29.465 29.762 -0.062 0.000 1.363 103 H HN 0.292 nan 8.280 nan 0.000 0.492 104 N N 0.233 118.994 118.700 0.101 0.000 2.270 104 N HA -0.094 4.632 4.740 -0.023 0.000 0.181 104 N C 1.350 176.870 175.510 0.017 0.000 1.016 104 N CA 0.677 53.755 53.050 0.047 0.000 0.870 104 N CB 0.031 38.540 38.487 0.037 0.000 0.979 104 N HN 0.381 nan 8.380 nan 0.000 0.431 105 E N 0.753 120.959 120.200 0.009 0.000 2.502 105 E HA 0.047 4.383 4.350 -0.023 0.000 0.194 105 E C -0.372 176.206 176.600 -0.038 0.000 1.062 105 E CA -0.038 56.354 56.400 -0.014 0.000 0.867 105 E CB -0.409 29.288 29.700 -0.006 0.000 0.888 105 E HN 0.426 nan 8.360 nan 0.000 0.510 106 N N 0.065 118.740 118.700 -0.042 0.000 2.818 106 N HA -0.187 4.539 4.740 -0.023 0.000 0.250 106 N C -0.490 174.962 175.510 -0.096 0.000 1.108 106 N CA 0.128 53.136 53.050 -0.069 0.000 0.745 106 N CB -1.369 37.084 38.487 -0.057 0.000 1.104 106 N HN 0.153 nan 8.380 nan 0.000 0.557 107 I N 1.398 121.904 120.570 -0.107 0.000 2.353 107 I HA 0.317 4.473 4.170 -0.023 0.000 0.293 107 I C 0.693 176.717 176.117 -0.154 0.000 0.992 107 I CA -0.756 60.477 61.300 -0.112 0.000 1.268 107 I CB 1.129 39.071 38.000 -0.097 0.000 1.387 107 I HN 0.034 nan 8.210 nan 0.000 0.478 108 I N 8.335 128.844 120.570 -0.102 0.000 2.471 108 I HA 0.179 4.335 4.170 -0.023 0.000 0.286 108 I C -2.151 173.972 176.117 0.010 0.000 1.079 108 I CA -1.601 59.660 61.300 -0.064 0.000 1.398 108 I CB 0.531 38.542 38.000 0.019 0.000 1.403 108 I HN 0.250 nan 8.210 nan 0.000 0.530 109 P HA 0.289 nan 4.420 nan 0.000 0.284 109 P C -0.269 176.776 177.300 -0.424 0.000 1.253 109 P CA -0.239 62.719 63.100 -0.238 0.000 0.800 109 P CB 1.257 32.793 31.700 -0.272 0.000 0.961 110 G N 1.275 109.597 108.800 -0.796 0.000 2.730 110 G HA2 0.704 4.650 3.960 -0.023 0.000 0.289 110 G HA3 0.704 4.650 3.960 -0.023 0.000 0.289 110 G C -1.816 172.617 174.900 -0.778 0.000 1.341 110 G CA -0.617 43.571 45.100 -1.520 0.000 0.932 110 G HN 0.499 nan 8.290 nan 0.000 0.481 111 I N -0.344 119.846 120.570 -0.634 0.000 2.571 111 I HA 0.416 4.572 4.170 -0.023 0.000 0.289 111 I C -0.202 175.758 176.117 -0.262 0.000 1.115 111 I CA -1.093 59.935 61.300 -0.452 0.000 1.045 111 I CB 2.022 39.624 38.000 -0.664 0.000 1.238 111 I HN 0.467 nan 8.210 nan 0.000 0.424 112 K N 6.241 126.539 120.400 -0.170 0.000 2.412 112 K HA 0.283 4.589 4.320 -0.023 0.000 0.284 112 K C 0.450 177.019 176.600 -0.051 0.000 1.046 112 K CA 0.320 56.577 56.287 -0.051 0.000 0.999 112 K CB 0.729 33.241 32.500 0.020 0.000 0.941 112 K HN 0.630 nan 8.250 nan 0.000 0.474 113 V N 0.287 120.242 119.914 0.069 0.000 3.645 113 V HA 0.082 4.188 4.120 -0.023 0.000 0.275 113 V C 0.103 176.262 176.094 0.109 0.000 1.356 113 V CA 0.161 62.577 62.300 0.192 0.000 1.051 113 V CB -0.553 31.510 31.823 0.400 0.000 0.828 113 V HN 0.858 nan 8.190 nan 0.000 0.441 114 D N 0.805 121.128 120.400 -0.128 0.000 2.357 114 D HA 0.184 4.810 4.640 -0.023 0.000 0.242 114 D C 0.268 176.390 176.300 -0.297 0.000 1.153 114 D CA -0.252 53.420 54.000 -0.546 0.000 0.918 114 D CB 0.721 40.848 40.800 -1.121 0.000 1.181 114 D HN 0.272 nan 8.370 nan 0.000 0.435 115 K N 1.127 121.339 120.400 -0.313 0.000 2.681 115 K HA 0.410 4.716 4.320 -0.023 0.000 0.211 115 K C 0.428 176.934 176.600 -0.155 0.000 1.075 115 K CA -0.249 55.952 56.287 -0.145 0.000 1.141 115 K CB 0.358 32.815 32.500 -0.072 0.000 0.896 115 K HN 0.729 nan 8.250 nan 0.000 0.470 116 G N 1.000 109.664 108.800 -0.226 0.000 2.698 116 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.225 116 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.225 116 G C -0.958 173.836 174.900 -0.177 0.000 1.345 116 G CA -1.027 43.970 45.100 -0.171 0.000 0.871 116 G HN 0.122 nan 8.290 nan 0.000 0.540 117 L N -0.148 121.008 121.223 -0.113 0.000 2.331 117 L HA 0.823 5.149 4.340 -0.023 0.000 0.275 117 L C 0.803 177.646 176.870 -0.045 0.000 1.022 117 L CA -0.987 53.805 54.840 -0.081 0.000 0.812 117 L CB 1.816 43.839 42.059 -0.060 0.000 1.257 117 L HN 1.159 nan 8.230 nan 0.000 0.435 118 V N -1.704 118.195 119.914 -0.026 0.000 3.130 118 V HA 0.594 4.700 4.120 -0.023 0.000 0.310 118 V C -0.696 175.401 176.094 0.004 0.000 1.158 118 V CA -1.075 61.220 62.300 -0.008 0.000 1.029 118 V CB 1.903 33.726 31.823 -0.001 0.000 1.057 118 V HN 0.640 nan 8.190 nan 0.000 0.436 119 N N 1.497 120.201 118.700 0.007 0.000 2.513 119 N HA 0.442 5.168 4.740 -0.023 0.000 0.268 119 N C -0.317 175.204 175.510 0.019 0.000 1.180 119 N CA -0.064 52.993 53.050 0.013 0.000 0.948 119 N CB 1.032 39.525 38.487 0.010 0.000 1.083 119 N HN 0.737 nan 8.380 nan 0.000 0.455 120 I N 3.523 124.108 120.570 0.024 0.000 2.452 120 I HA 0.127 4.283 4.170 -0.023 0.000 0.287 120 I C -1.852 174.278 176.117 0.022 0.000 1.079 120 I CA -1.612 59.705 61.300 0.029 0.000 1.387 120 I CB 0.570 38.591 38.000 0.035 0.000 1.404 120 I HN 0.202 nan 8.210 nan 0.000 0.522 121 P HA 0.086 nan 4.420 nan 0.000 0.271 121 P C 0.183 177.493 177.300 0.016 0.000 1.218 121 P CA -0.195 62.915 63.100 0.017 0.000 0.780 121 P CB 0.467 32.177 31.700 0.016 0.000 0.901 122 C N -0.538 118.770 119.300 0.013 0.000 4.593 122 C HA -0.127 4.319 4.460 -0.023 0.000 0.263 122 C C 1.000 175.998 174.990 0.013 0.000 1.378 122 C CA 1.278 60.303 59.018 0.012 0.000 1.666 122 C CB -3.180 24.566 27.740 0.011 0.000 1.603 122 C HN 0.862 nan 8.230 nan 0.000 0.704 123 T N -2.786 111.777 114.554 0.015 0.000 2.949 123 T HA 0.561 4.897 4.350 -0.023 0.000 0.287 123 T C -0.600 174.108 174.700 0.013 0.000 1.034 123 T CA -0.031 62.078 62.100 0.016 0.000 1.018 123 T CB 1.885 70.765 68.868 0.020 0.000 1.135 123 T HN 0.182 nan 8.240 nan 0.000 0.532 124 D N 0.755 121.162 120.400 0.013 0.000 2.558 124 D HA 0.124 4.750 4.640 -0.023 0.000 0.221 124 D C 0.474 176.782 176.300 0.013 0.000 1.143 124 D CA 0.153 54.160 54.000 0.012 0.000 1.010 124 D CB -0.736 40.070 40.800 0.011 0.000 1.068 124 D HN 0.778 nan 8.370 nan 0.000 0.511 125 E N 1.199 121.407 120.200 0.013 0.000 2.476 125 E HA -0.257 4.079 4.350 -0.023 0.000 0.251 125 E C -0.814 175.794 176.600 0.014 0.000 1.130 125 E CA 0.420 56.828 56.400 0.012 0.000 0.736 125 E CB -0.574 29.133 29.700 0.011 0.000 1.298 125 E HN 0.664 nan 8.360 nan 0.000 0.400 126 E N 0.431 120.641 120.200 0.017 0.000 2.319 126 E HA 0.242 4.579 4.350 -0.023 0.000 0.268 126 E C -0.184 176.429 176.600 0.022 0.000 1.050 126 E CA -0.472 55.941 56.400 0.020 0.000 0.878 126 E CB 0.871 30.585 29.700 0.023 0.000 1.066 126 E HN 0.006 nan 8.360 nan 0.000 0.406 127 K N 1.210 121.624 120.400 0.023 0.000 2.159 127 K HA 0.313 4.620 4.320 -0.023 0.000 0.266 127 K C -0.494 176.125 176.600 0.033 0.000 0.975 127 K CA -0.463 55.836 56.287 0.019 0.000 0.865 127 K CB 1.911 34.415 32.500 0.008 0.000 1.087 127 K HN 0.360 nan 8.250 nan 0.000 0.446 128 S N 1.101 116.820 115.700 0.032 0.000 2.472 128 S HA 0.387 4.843 4.470 -0.023 0.000 0.303 128 S C -0.661 173.954 174.600 0.025 0.000 1.099 128 S CA -0.465 57.768 58.200 0.055 0.000 1.077 128 S CB 0.826 64.066 63.200 0.066 0.000 1.031 128 S HN 0.419 nan 8.310 nan 0.000 0.487 129 T N 5.435 120.019 114.554 0.050 0.000 2.743 129 T HA 0.329 4.665 4.350 -0.023 0.000 0.293 129 T C -0.085 174.579 174.700 -0.059 0.000 0.945 129 T CA -0.457 61.582 62.100 -0.102 0.000 1.030 129 T CB 0.817 69.545 68.868 -0.234 0.000 0.912 129 T HN 0.641 nan 8.240 nan 0.000 0.483 130 Q N 1.122 120.817 119.800 -0.174 0.000 2.260 130 Q HA 0.547 4.873 4.340 -0.023 0.000 0.238 130 Q C 0.981 176.830 176.000 -0.252 0.000 0.948 130 Q CA -0.356 55.397 55.803 -0.084 0.000 0.895 130 Q CB 1.492 30.198 28.738 -0.054 0.000 1.218 130 Q HN 1.006 nan 8.270 nan 0.000 0.470 131 G N -0.017 108.812 108.800 0.048 0.000 3.254 131 G HA2 -0.157 3.789 3.960 -0.023 0.000 0.219 131 G HA3 -0.157 3.789 3.960 -0.023 0.000 0.219 131 G C 0.642 175.773 174.900 0.384 0.000 0.964 131 G CA -0.397 44.778 45.100 0.125 0.000 0.823 131 G HN 0.493 nan 8.290 nan 0.000 0.579 132 L N 1.142 122.616 121.223 0.419 0.000 2.275 132 L HA 0.136 4.462 4.340 -0.023 0.000 0.215 132 L C 0.251 177.212 176.870 0.151 0.000 1.119 132 L CA 0.664 55.664 54.840 0.266 0.000 0.790 132 L CB -0.284 41.885 42.059 0.184 0.000 0.919 132 L HN 0.089 nan 8.230 nan 0.000 0.443 133 D N 0.914 121.391 120.400 0.127 0.000 2.358 133 D HA 0.256 4.882 4.640 -0.023 0.000 0.258 133 D C 1.183 177.520 176.300 0.062 0.000 1.223 133 D CA 0.952 54.998 54.000 0.077 0.000 0.886 133 D CB 1.068 41.905 40.800 0.062 0.000 1.120 133 D HN 0.265 nan 8.370 nan 0.000 0.482 134 G N 2.083 110.907 108.800 0.040 0.000 2.155 134 G HA2 -0.342 3.604 3.960 -0.023 0.000 0.257 134 G HA3 -0.342 3.604 3.960 -0.023 0.000 0.257 134 G C 0.980 175.889 174.900 0.015 0.000 0.983 134 G CA 0.520 45.630 45.100 0.016 0.000 0.676 134 G HN 0.510 nan 8.290 nan 0.000 0.528 135 L N 0.616 121.871 121.223 0.054 0.000 2.046 135 L HA 0.386 4.712 4.340 -0.023 0.000 0.208 135 L C 2.965 179.847 176.870 0.021 0.000 1.077 135 L CA 3.030 57.918 54.840 0.081 0.000 0.747 135 L CB -0.855 41.298 42.059 0.157 0.000 0.896 135 L HN 0.673 nan 8.230 nan 0.000 0.432 136 A N -0.483 122.335 122.820 -0.002 0.000 1.917 136 A HA -0.210 4.096 4.320 -0.023 0.000 0.219 136 A C 2.081 179.633 177.584 -0.053 0.000 1.182 136 A CA 1.919 53.938 52.037 -0.031 0.000 0.633 136 A CB -0.623 18.355 19.000 -0.036 0.000 0.819 136 A HN 0.582 nan 8.150 nan 0.000 0.448 137 E N 0.036 120.201 120.200 -0.058 0.000 2.152 137 E HA -0.125 4.211 4.350 -0.023 0.000 0.192 137 E C 2.119 178.630 176.600 -0.148 0.000 0.983 137 E CA 0.870 57.222 56.400 -0.080 0.000 0.818 137 E CB -0.465 29.198 29.700 -0.063 0.000 0.758 137 E HN 0.650 nan 8.360 nan 0.000 0.467 138 R N 0.227 120.606 120.500 -0.201 0.000 2.092 138 R HA -0.026 4.300 4.340 -0.023 0.000 0.231 138 R C 2.504 178.436 176.300 -0.612 0.000 1.119 138 R CA 1.227 57.038 56.100 -0.483 0.000 0.970 138 R CB -0.584 29.472 30.300 -0.407 0.000 0.864 138 R HN 0.183 nan 8.270 nan 0.000 0.440 139 C N 0.969 120.144 119.300 -0.209 0.000 2.429 139 C HA -0.083 4.363 4.460 -0.023 0.000 0.277 139 C C 2.462 177.461 174.990 0.015 0.000 1.262 139 C CA 0.764 59.776 59.018 -0.010 0.000 1.733 139 C CB -0.583 27.178 27.740 0.035 0.000 2.010 139 C HN 0.455 nan 8.230 nan 0.000 0.483 140 K N 0.538 120.915 120.400 -0.038 0.000 2.063 140 K HA -0.215 4.091 4.320 -0.023 0.000 0.208 140 K C 2.109 178.739 176.600 0.051 0.000 1.048 140 K CA 1.574 57.861 56.287 0.001 0.000 0.928 140 K CB -0.259 32.221 32.500 -0.032 0.000 0.713 140 K HN 0.581 nan 8.250 nan 0.000 0.442 141 E N -0.158 120.021 120.200 -0.035 0.000 2.072 141 E HA -0.191 4.145 4.350 -0.023 0.000 0.191 141 E C 1.723 178.424 176.600 0.168 0.000 0.985 141 E CA 1.163 57.579 56.400 0.025 0.000 0.801 141 E CB 0.050 29.693 29.700 -0.095 0.000 0.750 141 E HN 0.300 nan 8.360 nan 0.000 0.452 142 Y N -0.858 119.516 120.300 0.123 0.000 2.242 142 Y HA -0.177 4.359 4.550 -0.024 0.000 0.291 142 Y C 2.092 177.996 175.900 0.007 0.000 1.137 142 Y CA 0.840 58.965 58.100 0.041 0.000 1.181 142 Y CB -1.126 37.346 38.460 0.021 0.000 0.989 142 Y HN 0.239 nan 8.280 nan 0.000 0.527 143 Y N 1.001 121.369 120.300 0.112 0.000 2.181 143 Y HA -0.203 4.332 4.550 -0.024 0.000 0.288 143 Y C 2.220 178.134 175.900 0.024 0.000 1.146 143 Y CA 1.690 59.815 58.100 0.042 0.000 1.164 143 Y CB -0.148 38.327 38.460 0.025 0.000 0.982 143 Y HN -0.035 nan 8.280 nan 0.000 0.515 144 K N -0.342 120.178 120.400 0.199 0.000 2.097 144 K HA -0.133 4.173 4.320 -0.023 0.000 0.206 144 K C 2.164 178.767 176.600 0.005 0.000 1.049 144 K CA 1.006 57.359 56.287 0.110 0.000 0.933 144 K CB -0.293 32.287 32.500 0.133 0.000 0.717 144 K HN 0.372 nan 8.250 nan 0.000 0.442 145 A N 0.126 122.930 122.820 -0.026 0.000 2.119 145 A HA 0.050 4.356 4.320 -0.023 0.000 0.217 145 A C 1.537 178.989 177.584 -0.220 0.000 1.153 145 A CA 1.453 53.363 52.037 -0.211 0.000 0.692 145 A CB -0.222 18.458 19.000 -0.535 0.000 0.799 145 A HN 0.470 nan 8.150 nan 0.000 0.458 146 G N -2.778 105.906 108.800 -0.194 0.000 2.229 146 G HA2 0.205 4.151 3.960 -0.023 0.000 0.189 146 G HA3 0.205 4.151 3.960 -0.023 0.000 0.189 146 G C 0.365 175.111 174.900 -0.257 0.000 1.000 146 G CA 0.023 45.004 45.100 -0.199 0.000 0.663 146 G HN 1.451 nan 8.290 nan 0.000 0.493 147 A N 0.437 123.113 122.820 -0.239 0.000 2.488 147 A HA 0.691 4.997 4.320 -0.023 0.000 0.249 147 A C 1.304 178.781 177.584 -0.179 0.000 1.083 147 A CA 0.396 52.292 52.037 -0.235 0.000 0.768 147 A CB 0.329 19.202 19.000 -0.212 0.000 1.017 147 A HN 0.228 nan 8.150 nan 0.000 0.496 148 R N 0.847 121.280 120.500 -0.113 0.000 2.446 148 R HA 0.216 4.542 4.340 -0.023 0.000 0.254 148 R C -0.623 175.806 176.300 0.215 0.000 0.918 148 R CA 0.427 56.560 56.100 0.055 0.000 1.069 148 R CB -0.106 30.219 30.300 0.042 0.000 1.194 148 R HN 0.794 nan 8.270 nan 0.000 0.534 149 F N -1.777 118.167 119.950 -0.011 0.000 2.664 149 F HA 0.859 5.373 4.527 -0.022 0.000 0.317 149 F C -1.339 174.479 175.800 0.032 0.000 1.108 149 F CA -1.857 56.146 58.000 0.005 0.000 0.957 149 F CB 1.052 40.038 39.000 -0.023 0.000 1.365 149 F HN -0.146 nan 8.300 nan 0.000 0.475 150 A N 1.476 124.412 122.820 0.193 0.000 2.479 150 A HA 0.800 5.106 4.320 -0.023 0.000 0.296 150 A C -1.601 176.180 177.584 0.329 0.000 1.121 150 A CA -0.972 51.162 52.037 0.163 0.000 0.743 150 A CB 2.015 21.178 19.000 0.272 0.000 1.323 150 A HN 1.011 nan 8.150 nan 0.000 0.415 151 K N 0.733 121.287 120.400 0.258 0.000 2.422 151 K HA 0.509 4.815 4.320 -0.023 0.000 0.251 151 K C -1.975 174.682 176.600 0.095 0.000 0.933 151 K CA -0.450 55.969 56.287 0.220 0.000 0.798 151 K CB 1.767 34.346 32.500 0.132 0.000 1.238 151 K HN 0.768 nan 8.250 nan 0.000 0.428 152 W N 6.178 127.257 121.300 -0.368 0.000 2.802 152 W HA 0.349 4.996 4.660 -0.022 0.000 0.331 152 W C -1.751 174.560 176.519 -0.347 0.000 1.021 152 W CA -0.647 56.328 57.345 -0.617 0.000 1.259 152 W CB 1.338 29.781 29.460 -1.696 0.000 1.323 152 W HN 0.737 nan 8.180 nan 0.000 0.432 153 R N 4.132 124.499 120.500 -0.222 0.000 2.229 153 R HA 0.522 4.848 4.340 -0.023 0.000 0.328 153 R C -0.496 175.729 176.300 -0.124 0.000 1.009 153 R CA 0.239 56.277 56.100 -0.103 0.000 0.864 153 R CB 1.044 31.289 30.300 -0.092 0.000 1.085 153 R HN 0.324 nan 8.270 nan 0.000 0.453 154 T N 2.280 116.851 114.554 0.028 0.000 2.918 154 T HA 0.485 4.821 4.350 -0.023 0.000 0.286 154 T C -0.673 174.044 174.700 0.030 0.000 1.026 154 T CA -0.749 61.377 62.100 0.044 0.000 1.031 154 T CB 1.997 70.945 68.868 0.133 0.000 1.046 154 T HN 0.279 nan 8.240 nan 0.000 0.479 155 V N 2.730 122.659 119.914 0.024 0.000 2.483 155 V HA 0.513 4.619 4.120 -0.023 0.000 0.297 155 V C -0.915 175.196 176.094 0.028 0.000 1.027 155 V CA -0.853 61.461 62.300 0.023 0.000 0.855 155 V CB 1.051 32.881 31.823 0.012 0.000 0.995 155 V HN 0.661 nan 8.190 nan 0.000 0.424 156 L N 4.897 126.137 121.223 0.028 0.000 2.319 156 L HA 0.822 5.148 4.340 -0.023 0.000 0.267 156 L C -0.289 176.588 176.870 0.011 0.000 1.011 156 L CA -0.717 54.136 54.840 0.022 0.000 0.818 156 L CB 2.017 44.089 42.059 0.022 0.000 1.316 156 L HN 0.359 nan 8.230 nan 0.000 0.432 157 V N 2.041 121.955 119.914 -0.001 0.000 2.735 157 V HA 0.485 4.591 4.120 -0.023 0.000 0.310 157 V C -0.379 175.683 176.094 -0.054 0.000 1.061 157 V CA -0.493 61.799 62.300 -0.013 0.000 0.913 157 V CB 2.332 34.158 31.823 0.006 0.000 1.005 157 V HN 0.508 nan 8.190 nan 0.000 0.428 158 I N 3.888 124.389 120.570 -0.116 0.000 2.307 158 I HA 0.418 4.574 4.170 -0.023 0.000 0.289 158 I C -0.656 175.370 176.117 -0.153 0.000 1.021 158 I CA 0.093 61.261 61.300 -0.219 0.000 1.224 158 I CB 1.028 38.688 38.000 -0.567 0.000 1.376 158 I HN 0.533 nan 8.210 nan 0.000 0.470 159 D N 4.966 125.316 120.400 -0.084 0.000 2.429 159 D HA 0.132 4.758 4.640 -0.023 0.000 0.255 159 D C 0.949 177.236 176.300 -0.022 0.000 1.257 159 D CA -0.247 53.734 54.000 -0.032 0.000 0.890 159 D CB 1.125 41.922 40.800 -0.004 0.000 1.267 159 D HN 0.440 nan 8.370 nan 0.000 0.521 160 T N 1.043 115.583 114.554 -0.023 0.000 2.594 160 T HA -0.252 4.084 4.350 -0.023 0.000 0.266 160 T C 1.850 176.551 174.700 0.003 0.000 1.070 160 T CA 2.201 64.296 62.100 -0.008 0.000 1.166 160 T CB -0.091 68.783 68.868 0.010 0.000 0.862 160 T HN 0.504 nan 8.240 nan 0.000 0.436 161 A N 0.913 123.740 122.820 0.011 0.000 2.125 161 A HA -0.037 4.269 4.320 -0.023 0.000 0.219 161 A C 1.944 179.533 177.584 0.009 0.000 1.156 161 A CA 1.207 53.252 52.037 0.012 0.000 0.671 161 A CB -0.315 18.695 19.000 0.017 0.000 0.794 161 A HN 0.505 nan 8.150 nan 0.000 0.459 162 K N -0.871 119.533 120.400 0.007 0.000 2.493 162 K HA 0.281 4.587 4.320 -0.023 0.000 0.207 162 K C 0.785 177.387 176.600 0.003 0.000 1.033 162 K CA 0.304 56.595 56.287 0.006 0.000 1.161 162 K CB -0.023 32.482 32.500 0.007 0.000 0.873 162 K HN 0.486 nan 8.250 nan 0.000 0.491 163 G N 2.402 111.203 108.800 0.001 0.000 2.341 163 G HA2 -0.320 3.626 3.960 -0.023 0.000 0.292 163 G HA3 -0.320 3.626 3.960 -0.023 0.000 0.292 163 G C -0.173 174.725 174.900 -0.004 0.000 1.021 163 G CA 0.434 45.533 45.100 -0.000 0.000 0.905 163 G HN 0.285 nan 8.290 nan 0.000 0.508 164 K N 0.782 121.176 120.400 -0.011 0.000 2.423 164 K HA 0.402 4.708 4.320 -0.023 0.000 0.234 164 K C -2.795 173.788 176.600 -0.028 0.000 1.051 164 K CA -1.668 54.612 56.287 -0.013 0.000 1.021 164 K CB 2.041 34.536 32.500 -0.009 0.000 1.474 164 K HN 0.121 nan 8.250 nan 0.000 0.474 165 P HA 0.136 nan 4.420 nan 0.000 0.301 165 P C -0.508 176.798 177.300 0.010 0.000 1.420 165 P CA -0.601 62.498 63.100 -0.002 0.000 1.006 165 P CB 1.409 33.107 31.700 -0.003 0.000 0.982 166 T N -0.657 113.907 114.554 0.016 0.000 2.788 166 T HA 0.151 4.487 4.350 -0.023 0.000 0.287 166 T C 0.950 175.668 174.700 0.030 0.000 1.007 166 T CA -0.116 61.995 62.100 0.018 0.000 1.005 166 T CB 0.466 69.344 68.868 0.018 0.000 1.012 166 T HN 0.143 nan 8.240 nan 0.000 0.530 167 D N -0.044 120.371 120.400 0.025 0.000 2.104 167 D HA -0.095 4.531 4.640 -0.023 0.000 0.194 167 D C 2.067 178.401 176.300 0.056 0.000 0.994 167 D CA 0.855 54.874 54.000 0.031 0.000 0.830 167 D CB -0.270 40.535 40.800 0.008 0.000 0.959 167 D HN 0.474 nan 8.370 nan 0.000 0.452 168 L N 0.639 121.890 121.223 0.047 0.000 1.990 168 L HA -0.258 4.068 4.340 -0.023 0.000 0.213 168 L C 2.500 179.419 176.870 0.082 0.000 1.072 168 L CA 1.581 56.458 54.840 0.062 0.000 0.755 168 L CB -0.358 41.725 42.059 0.041 0.000 0.889 168 L HN 0.043 nan 8.230 nan 0.000 0.432 169 S N -0.148 115.590 115.700 0.063 0.000 2.370 169 S HA -0.207 4.249 4.470 -0.023 0.000 0.226 169 S C 1.897 176.546 174.600 0.082 0.000 1.033 169 S CA 1.478 59.716 58.200 0.064 0.000 1.011 169 S CB -0.325 62.902 63.200 0.044 0.000 0.852 169 S HN 0.417 nan 8.310 nan 0.000 0.457 170 I N 0.251 120.875 120.570 0.090 0.000 2.252 170 I HA -0.156 4.000 4.170 -0.023 0.000 0.245 170 I C 2.621 178.841 176.117 0.171 0.000 1.102 170 I CA 1.609 62.975 61.300 0.110 0.000 1.385 170 I CB -0.451 37.608 38.000 0.099 0.000 1.064 170 I HN 0.484 nan 8.210 nan 0.000 0.414 171 H N -0.049 119.059 119.070 0.064 0.000 2.482 171 H HA -0.089 4.452 4.556 -0.024 0.000 0.286 171 H C 2.100 177.508 175.328 0.134 0.000 1.017 171 H CA 0.555 56.657 56.048 0.089 0.000 1.322 171 H CB 0.507 30.294 29.762 0.042 0.000 1.426 171 H HN 0.173 nan 8.280 nan 0.000 0.546 172 E N 0.549 120.819 120.200 0.117 0.000 2.023 172 E HA -0.124 4.212 4.350 -0.023 0.000 0.196 172 E C 2.062 178.729 176.600 0.112 0.000 1.003 172 E CA 1.489 57.950 56.400 0.101 0.000 0.809 172 E CB -0.388 29.371 29.700 0.098 0.000 0.755 172 E HN 0.353 nan 8.360 nan 0.000 0.449 173 T N 0.981 115.596 114.554 0.102 0.000 2.635 173 T HA -0.174 4.162 4.350 -0.023 0.000 0.267 173 T C 1.805 176.542 174.700 0.062 0.000 1.040 173 T CA 2.166 64.327 62.100 0.102 0.000 1.156 173 T CB -0.437 68.482 68.868 0.085 0.000 0.863 173 T HN 0.350 nan 8.240 nan 0.000 0.430 174 A N 0.639 123.485 122.820 0.043 0.000 1.902 174 A HA -0.090 4.216 4.320 -0.023 0.000 0.217 174 A C 2.202 179.757 177.584 -0.049 0.000 1.181 174 A CA 1.205 53.245 52.037 0.005 0.000 0.623 174 A CB -0.970 18.080 19.000 0.083 0.000 0.818 174 A HN 0.744 nan 8.150 nan 0.000 0.443 175 W N 0.580 121.703 121.300 -0.295 0.000 2.409 175 W HA -0.102 4.544 4.660 -0.024 0.000 0.299 175 W C 2.146 178.554 176.519 -0.184 0.000 1.203 175 W CA 1.424 58.595 57.345 -0.290 0.000 1.298 175 W CB -0.391 28.845 29.460 -0.374 0.000 1.127 175 W HN 0.395 nan 8.180 nan 0.000 0.528 176 G N 1.102 109.893 108.800 -0.016 0.000 2.418 176 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.217 176 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.217 176 G C 1.612 176.266 174.900 -0.410 0.000 1.158 176 G CA 0.957 45.998 45.100 -0.098 0.000 0.771 176 G HN 0.228 nan 8.290 nan 0.000 0.545 177 L N 0.537 121.577 121.223 -0.305 0.000 2.083 177 L HA -0.076 4.250 4.340 -0.023 0.000 0.209 177 L C 3.355 180.016 176.870 -0.349 0.000 1.083 177 L CA 1.029 55.650 54.840 -0.366 0.000 0.752 177 L CB -0.254 41.708 42.059 -0.162 0.000 0.899 177 L HN 0.332 nan 8.230 nan 0.000 0.433 178 A N -0.640 121.926 122.820 -0.425 0.000 1.929 178 A HA -0.118 4.188 4.320 -0.023 0.000 0.216 178 A C 2.355 179.601 177.584 -0.564 0.000 1.176 178 A CA 0.842 52.581 52.037 -0.497 0.000 0.628 178 A CB -0.259 18.381 19.000 -0.601 0.000 0.816 178 A HN 0.209 nan 8.150 nan 0.000 0.444 179 R N -1.191 118.926 120.500 -0.638 0.000 2.062 179 R HA -0.149 4.177 4.340 -0.023 0.000 0.231 179 R C 2.117 178.158 176.300 -0.431 0.000 1.136 179 R CA 1.775 57.567 56.100 -0.512 0.000 0.948 179 R CB -1.308 28.734 30.300 -0.430 0.000 0.845 179 R HN 0.743 nan 8.270 nan 0.000 0.430 180 Y N 1.450 121.330 120.300 -0.700 0.000 2.069 180 Y HA -0.307 4.230 4.550 -0.023 0.000 0.278 180 Y C 2.230 177.876 175.900 -0.423 0.000 1.175 180 Y CA 1.821 59.482 58.100 -0.732 0.000 1.134 180 Y CB -0.720 36.863 38.460 -1.462 0.000 0.965 180 Y HN 0.082 nan 8.280 nan 0.000 0.498 181 A N 0.300 122.600 122.820 -0.867 0.000 1.908 181 A HA -0.226 4.080 4.320 -0.023 0.000 0.218 181 A C 2.520 179.795 177.584 -0.514 0.000 1.181 181 A CA 2.765 54.314 52.037 -0.813 0.000 0.627 181 A CB -1.507 17.207 19.000 -0.477 0.000 0.818 181 A HN 0.720 nan 8.150 nan 0.000 0.445 182 S N -0.280 115.179 115.700 -0.402 0.000 2.406 182 S HA -0.040 4.416 4.470 -0.023 0.000 0.228 182 S C 1.850 176.304 174.600 -0.243 0.000 1.020 182 S CA 1.216 59.244 58.200 -0.287 0.000 0.965 182 S CB -0.670 62.373 63.200 -0.262 0.000 0.798 182 S HN 0.469 nan 8.310 nan 0.000 0.488 183 I N 1.212 121.627 120.570 -0.258 0.000 2.252 183 I HA -0.153 4.003 4.170 -0.023 0.000 0.245 183 I C 2.633 178.649 176.117 -0.168 0.000 1.102 183 I CA 0.755 61.947 61.300 -0.179 0.000 1.385 183 I CB -0.659 37.261 38.000 -0.134 0.000 1.064 183 I HN 0.397 nan 8.210 nan 0.000 0.414 184 C N 0.475 119.629 119.300 -0.242 0.000 2.413 184 C HA -0.209 4.237 4.460 -0.023 0.000 0.278 184 C C 2.878 177.779 174.990 -0.149 0.000 1.224 184 C CA 1.022 59.925 59.018 -0.191 0.000 1.732 184 C CB -1.150 26.398 27.740 -0.320 0.000 2.050 184 C HN 0.510 nan 8.230 nan 0.000 0.463 185 Q N -0.111 119.578 119.800 -0.184 0.000 2.135 185 Q HA -0.291 4.035 4.340 -0.023 0.000 0.204 185 Q C 2.270 178.196 176.000 -0.122 0.000 0.981 185 Q CA 1.621 57.342 55.803 -0.137 0.000 0.856 185 Q CB -0.377 28.274 28.738 -0.146 0.000 0.902 185 Q HN 0.728 nan 8.270 nan 0.000 0.425 186 Q N 0.592 120.314 119.800 -0.130 0.000 2.124 186 Q HA -0.114 4.212 4.340 -0.023 0.000 0.202 186 Q C 0.754 176.681 176.000 -0.122 0.000 0.977 186 Q CA 0.921 56.654 55.803 -0.116 0.000 0.850 186 Q CB 0.214 28.886 28.738 -0.109 0.000 0.901 186 Q HN 0.379 nan 8.270 nan 0.000 0.429 187 N N 0.331 118.959 118.700 -0.121 0.000 2.320 187 N HA 0.109 4.835 4.740 -0.023 0.000 0.237 187 N C -0.738 174.667 175.510 -0.174 0.000 1.129 187 N CA 0.003 52.971 53.050 -0.137 0.000 0.854 187 N CB 0.520 38.953 38.487 -0.089 0.000 1.083 187 N HN 0.180 nan 8.380 nan 0.000 0.504 188 R N 0.129 120.530 120.500 -0.165 0.000 3.532 188 R HA -0.126 4.200 4.340 -0.023 0.000 0.284 188 R C -0.911 175.413 176.300 0.038 0.000 1.140 188 R CA 0.557 56.560 56.100 -0.162 0.000 0.768 188 R CB -1.992 28.012 30.300 -0.493 0.000 1.252 188 R HN 0.260 nan 8.270 nan 0.000 0.454 189 L N 0.340 121.588 121.223 0.041 0.000 2.362 189 L HA 0.458 4.784 4.340 -0.023 0.000 0.275 189 L C 0.509 177.407 176.870 0.047 0.000 0.998 189 L CA -1.166 53.737 54.840 0.105 0.000 0.820 189 L CB 2.247 44.374 42.059 0.112 0.000 1.270 189 L HN -0.210 nan 8.230 nan 0.000 0.415 190 V N 4.951 124.927 119.914 0.102 0.000 2.479 190 V HA 0.129 4.235 4.120 -0.023 0.000 0.281 190 V C -1.865 174.277 176.094 0.080 0.000 1.031 190 V CA -0.989 61.346 62.300 0.060 0.000 1.038 190 V CB 0.635 32.494 31.823 0.060 0.000 0.981 190 V HN 0.552 nan 8.190 nan 0.000 0.478 191 P HA 0.353 nan 4.420 nan 0.000 0.287 191 P C -0.536 176.820 177.300 0.093 0.000 1.281 191 P CA -0.301 62.770 63.100 -0.049 0.000 0.781 191 P CB 0.949 32.382 31.700 -0.445 0.000 0.903 192 I N 3.729 124.456 120.570 0.261 0.000 2.337 192 I HA 0.134 4.290 4.170 -0.023 0.000 0.291 192 I C 0.343 176.611 176.117 0.252 0.000 1.046 192 I CA -0.759 60.652 61.300 0.185 0.000 1.324 192 I CB 1.142 39.252 38.000 0.183 0.000 1.409 192 I HN 0.013 nan 8.210 nan 0.000 0.494 193 V N 7.005 126.992 119.914 0.121 0.000 2.353 193 V HA 0.134 4.240 4.120 -0.023 0.000 0.264 193 V C 0.362 176.467 176.094 0.019 0.000 1.049 193 V CA -0.315 62.038 62.300 0.088 0.000 0.896 193 V CB 0.874 32.653 31.823 -0.073 0.000 1.025 193 V HN 0.700 nan 8.190 nan 0.000 0.475 194 E N 8.373 128.607 120.200 0.056 0.000 2.121 194 E HA 0.358 4.694 4.350 -0.023 0.000 0.255 194 E C -2.557 174.072 176.600 0.048 0.000 0.906 194 E CA -1.991 54.434 56.400 0.042 0.000 0.745 194 E CB 1.660 31.392 29.700 0.054 0.000 1.155 194 E HN 0.428 nan 8.360 nan 0.000 0.424 195 P HA 0.176 nan 4.420 nan 0.000 0.227 195 P C -0.851 176.472 177.300 0.038 0.000 1.815 195 P CA -0.371 62.749 63.100 0.033 0.000 1.134 195 P CB 0.192 31.899 31.700 0.011 0.000 1.795 196 E N 3.446 123.673 120.200 0.044 0.000 2.220 196 E HA 0.137 4.473 4.350 -0.023 0.000 0.272 196 E C -0.484 176.141 176.600 0.042 0.000 1.099 196 E CA -0.419 56.011 56.400 0.050 0.000 0.907 196 E CB 0.050 29.782 29.700 0.054 0.000 1.022 196 E HN 0.364 nan 8.360 nan 0.000 0.428 197 I N 6.493 127.086 120.570 0.040 0.000 2.322 197 I HA 0.088 4.244 4.170 -0.023 0.000 0.292 197 I C 0.261 176.393 176.117 0.025 0.000 1.060 197 I CA -0.352 60.962 61.300 0.024 0.000 1.309 197 I CB 0.520 38.528 38.000 0.014 0.000 1.415 197 I HN 0.464 nan 8.210 nan 0.000 0.492 198 L N 5.588 126.827 121.223 0.027 0.000 2.483 198 L HA 0.115 4.441 4.340 -0.023 0.000 0.275 198 L C 1.405 178.285 176.870 0.017 0.000 1.220 198 L CA -0.019 54.847 54.840 0.043 0.000 0.833 198 L CB 0.547 42.648 42.059 0.070 0.000 1.102 198 L HN 0.726 nan 8.230 nan 0.000 0.490 199 A N 0.901 123.683 122.820 -0.063 0.000 2.307 199 A HA 0.050 4.356 4.320 -0.023 0.000 0.218 199 A C 0.330 177.814 177.584 -0.167 0.000 1.228 199 A CA -0.273 51.609 52.037 -0.259 0.000 0.857 199 A CB -0.444 18.087 19.000 -0.782 0.000 0.897 199 A HN 0.732 nan 8.150 nan 0.000 0.495 200 D N 0.871 121.348 120.400 0.128 0.000 2.455 200 D HA 0.423 5.049 4.640 -0.023 0.000 0.241 200 D C 0.780 177.235 176.300 0.258 0.000 1.138 200 D CA 1.911 56.076 54.000 0.275 0.000 0.877 200 D CB 0.960 41.891 40.800 0.218 0.000 1.187 200 D HN 0.588 nan 8.370 nan 0.000 0.451 201 G N 2.677 111.614 108.800 0.230 0.000 2.423 201 G HA2 -0.065 3.881 3.960 -0.023 0.000 0.684 201 G HA3 -0.065 3.881 3.960 -0.023 0.000 0.684 201 G C -2.851 172.127 174.900 0.130 0.000 1.309 201 G CA -0.865 44.366 45.100 0.217 0.000 0.950 201 G HN 0.340 nan 8.290 nan 0.000 0.587 202 P HA 0.196 nan 4.420 nan 0.000 0.262 202 P C 0.424 177.718 177.300 -0.011 0.000 1.651 202 P CA -0.257 62.847 63.100 0.006 0.000 1.119 202 P CB -0.373 31.348 31.700 0.034 0.000 1.552 203 H N -0.430 118.643 119.070 0.006 0.000 2.771 203 H HA 0.255 4.797 4.556 -0.024 0.000 0.364 203 H C 0.202 175.530 175.328 -0.000 0.000 1.133 203 H CA -0.223 55.827 56.048 0.003 0.000 1.423 203 H CB 0.162 29.924 29.762 -0.001 0.000 1.425 203 H HN 0.022 nan 8.280 nan 0.000 0.606 204 S N 1.760 117.492 115.700 0.053 0.000 2.600 204 S HA 0.045 4.501 4.470 -0.023 0.000 0.265 204 S C 1.513 176.134 174.600 0.034 0.000 1.325 204 S CA -0.483 57.722 58.200 0.007 0.000 1.002 204 S CB 0.653 63.875 63.200 0.038 0.000 0.921 204 S HN 0.775 nan 8.310 nan 0.000 0.554 205 I N 0.523 121.100 120.570 0.012 0.000 2.394 205 I HA -0.147 4.009 4.170 -0.023 0.000 0.251 205 I C 2.074 178.233 176.117 0.071 0.000 1.136 205 I CA 1.551 62.873 61.300 0.036 0.000 1.425 205 I CB -0.247 37.769 38.000 0.027 0.000 1.079 205 I HN 0.786 nan 8.210 nan 0.000 0.425 206 E N 0.084 120.327 120.200 0.072 0.000 2.077 206 E HA -0.187 4.149 4.350 -0.023 0.000 0.193 206 E C 2.153 178.797 176.600 0.074 0.000 0.989 206 E CA 1.486 57.931 56.400 0.074 0.000 0.800 206 E CB -0.254 29.487 29.700 0.069 0.000 0.746 206 E HN 0.332 nan 8.360 nan 0.000 0.452 207 V N 0.465 120.433 119.914 0.090 0.000 2.343 207 V HA -0.324 3.782 4.120 -0.023 0.000 0.247 207 V C 2.411 178.551 176.094 0.077 0.000 1.051 207 V CA 1.715 64.066 62.300 0.085 0.000 1.036 207 V CB -0.468 31.425 31.823 0.115 0.000 0.654 207 V HN 0.547 nan 8.190 nan 0.000 0.451 208 C N 0.306 119.692 119.300 0.144 0.000 2.413 208 C HA -0.154 4.292 4.460 -0.023 0.000 0.276 208 C C 3.070 178.094 174.990 0.056 0.000 1.248 208 C CA 0.958 60.041 59.018 0.108 0.000 1.742 208 C CB -1.258 26.584 27.740 0.170 0.000 2.017 208 C HN 0.595 nan 8.230 nan 0.000 0.481 209 A N -0.103 122.749 122.820 0.054 0.000 1.877 209 A HA -0.072 4.234 4.320 -0.023 0.000 0.216 209 A C 2.337 179.938 177.584 0.028 0.000 1.186 209 A CA 2.309 54.366 52.037 0.033 0.000 0.620 209 A CB -0.911 18.106 19.000 0.030 0.000 0.822 209 A HN 0.470 nan 8.150 nan 0.000 0.443 210 V N -0.361 119.572 119.914 0.032 0.000 2.287 210 V HA -0.257 3.849 4.120 -0.023 0.000 0.248 210 V C 2.566 178.672 176.094 0.020 0.000 1.053 210 V CA 2.152 64.468 62.300 0.026 0.000 1.027 210 V CB -0.910 30.930 31.823 0.027 0.000 0.646 210 V HN 0.376 nan 8.190 nan 0.000 0.447 211 V N -0.072 119.849 119.914 0.013 0.000 2.307 211 V HA -0.236 3.870 4.120 -0.023 0.000 0.245 211 V C 2.580 178.683 176.094 0.016 0.000 1.045 211 V CA 2.539 64.841 62.300 0.004 0.000 1.024 211 V CB -1.048 30.759 31.823 -0.027 0.000 0.651 211 V HN 0.633 nan 8.190 nan 0.000 0.449 212 T N -0.679 113.888 114.554 0.021 0.000 2.788 212 T HA -0.290 4.046 4.350 -0.023 0.000 0.268 212 T C 1.867 176.590 174.700 0.038 0.000 1.044 212 T CA 1.796 63.915 62.100 0.032 0.000 1.139 212 T CB -0.227 68.663 68.868 0.037 0.000 0.867 212 T HN 0.514 nan 8.240 nan 0.000 0.454 213 Q N 0.798 120.617 119.800 0.032 0.000 2.079 213 Q HA -0.100 4.226 4.340 -0.023 0.000 0.200 213 Q C 2.410 178.438 176.000 0.046 0.000 0.974 213 Q CA 1.280 57.103 55.803 0.034 0.000 0.840 213 Q CB -0.052 28.700 28.738 0.023 0.000 0.898 213 Q HN 0.443 nan 8.270 nan 0.000 0.430 214 K N -0.343 120.082 120.400 0.041 0.000 2.025 214 K HA -0.126 4.180 4.320 -0.023 0.000 0.207 214 K C 1.964 178.601 176.600 0.061 0.000 1.049 214 K CA 1.380 57.695 56.287 0.046 0.000 0.933 214 K CB -0.002 32.519 32.500 0.034 0.000 0.714 214 K HN 0.100 nan 8.250 nan 0.000 0.438 215 V N 2.002 121.950 119.914 0.056 0.000 2.287 215 V HA -0.279 3.827 4.120 -0.023 0.000 0.248 215 V C 2.384 178.528 176.094 0.083 0.000 1.053 215 V CA 1.709 64.047 62.300 0.064 0.000 1.027 215 V CB -0.377 31.475 31.823 0.048 0.000 0.646 215 V HN 0.348 nan 8.190 nan 0.000 0.447 216 L N -0.284 120.998 121.223 0.098 0.000 2.093 216 L HA -0.131 4.195 4.340 -0.023 0.000 0.208 216 L C 2.638 179.655 176.870 0.246 0.000 1.085 216 L CA 1.559 56.499 54.840 0.168 0.000 0.755 216 L CB -0.654 41.509 42.059 0.173 0.000 0.904 216 L HN 0.342 nan 8.230 nan 0.000 0.435 217 S N -0.700 115.098 115.700 0.163 0.000 2.370 217 S HA -0.263 4.193 4.470 -0.023 0.000 0.226 217 S C 2.122 176.822 174.600 0.168 0.000 1.033 217 S CA 1.592 59.884 58.200 0.153 0.000 1.011 217 S CB -0.672 62.583 63.200 0.091 0.000 0.852 217 S HN 0.580 nan 8.310 nan 0.000 0.457 218 C N 1.460 120.845 119.300 0.142 0.000 2.446 218 C HA 0.013 4.459 4.460 -0.023 0.000 0.277 218 C C 2.602 177.681 174.990 0.149 0.000 1.275 218 C CA 0.573 59.686 59.018 0.157 0.000 1.727 218 C CB -1.337 26.495 27.740 0.154 0.000 2.010 218 C HN 0.390 nan 8.230 nan 0.000 0.486 219 V N 0.401 120.367 119.914 0.086 0.000 2.287 219 V HA -0.194 3.913 4.120 -0.023 0.000 0.248 219 V C 2.229 178.254 176.094 -0.116 0.000 1.053 219 V CA 2.572 64.843 62.300 -0.048 0.000 1.027 219 V CB -0.917 30.812 31.823 -0.157 0.000 0.646 219 V HN 0.526 nan 8.190 nan 0.000 0.447 220 F N 0.235 120.193 119.950 0.013 0.000 2.234 220 F HA -0.100 4.417 4.527 -0.016 0.000 0.299 220 F C 2.345 178.157 175.800 0.021 0.000 1.087 220 F CA 1.677 59.677 58.000 0.000 0.000 1.340 220 F CB -0.387 38.609 39.000 -0.006 0.000 1.031 220 F HN 0.055 nan 8.300 nan 0.000 0.500 221 K N 1.117 121.642 120.400 0.208 0.000 2.057 221 K HA -0.115 4.191 4.320 -0.023 0.000 0.207 221 K C 2.094 178.788 176.600 0.156 0.000 1.049 221 K CA 1.585 57.974 56.287 0.170 0.000 0.931 221 K CB -0.860 31.742 32.500 0.169 0.000 0.714 221 K HN 0.126 nan 8.250 nan 0.000 0.440 222 A N 0.420 123.328 122.820 0.145 0.000 1.877 222 A HA -0.117 4.189 4.320 -0.023 0.000 0.216 222 A C 2.066 179.596 177.584 -0.091 0.000 1.186 222 A CA 1.565 53.657 52.037 0.093 0.000 0.620 222 A CB -0.688 18.335 19.000 0.037 0.000 0.822 222 A HN 0.271 nan 8.150 nan 0.000 0.443 223 L N 0.085 121.240 121.223 -0.114 0.000 2.013 223 L HA -0.251 4.075 4.340 -0.023 0.000 0.212 223 L C 2.806 179.634 176.870 -0.071 0.000 1.073 223 L CA 2.024 56.774 54.840 -0.151 0.000 0.753 223 L CB -0.848 41.103 42.059 -0.180 0.000 0.890 223 L HN 0.451 nan 8.230 nan 0.000 0.432 224 Q N -0.910 118.901 119.800 0.017 0.000 2.079 224 Q HA -0.209 4.117 4.340 -0.023 0.000 0.200 224 Q C 2.187 178.204 176.000 0.028 0.000 0.974 224 Q CA 1.088 56.913 55.803 0.037 0.000 0.840 224 Q CB -0.267 28.516 28.738 0.075 0.000 0.898 224 Q HN 0.460 nan 8.270 nan 0.000 0.430 225 E N 1.296 121.531 120.200 0.057 0.000 2.086 225 E HA -0.141 4.195 4.350 -0.023 0.000 0.200 225 E C 1.495 178.103 176.600 0.013 0.000 1.012 225 E CA 1.071 57.529 56.400 0.097 0.000 0.812 225 E CB -0.098 29.752 29.700 0.250 0.000 0.743 225 E HN 0.303 nan 8.360 nan 0.000 0.453 226 N N -0.936 117.685 118.700 -0.131 0.000 2.461 226 N HA 0.005 4.731 4.740 -0.023 0.000 0.188 226 N C 0.498 175.925 175.510 -0.138 0.000 1.134 226 N CA 0.911 53.837 53.050 -0.207 0.000 0.878 226 N CB 0.895 39.130 38.487 -0.420 0.000 0.972 226 N HN 0.278 nan 8.380 nan 0.000 0.456 227 G N 0.711 109.460 108.800 -0.086 0.000 2.149 227 G HA2 -0.253 3.693 3.960 -0.023 0.000 0.235 227 G HA3 -0.253 3.693 3.960 -0.023 0.000 0.235 227 G C 0.037 174.887 174.900 -0.083 0.000 1.018 227 G CA -0.087 44.975 45.100 -0.064 0.000 0.728 227 G HN 0.155 nan 8.290 nan 0.000 0.508 228 V N 0.860 120.710 119.914 -0.106 0.000 2.585 228 V HA 0.318 4.424 4.120 -0.023 0.000 0.296 228 V C 1.074 177.128 176.094 -0.067 0.000 1.035 228 V CA -0.219 62.010 62.300 -0.118 0.000 1.084 228 V CB 1.444 33.171 31.823 -0.159 0.000 0.953 228 V HN 0.448 nan 8.190 nan 0.000 0.483 229 L N 6.131 127.314 121.223 -0.066 0.000 2.385 229 L HA 0.233 4.559 4.340 -0.023 0.000 0.281 229 L C 0.944 177.801 176.870 -0.022 0.000 1.106 229 L CA 0.651 55.469 54.840 -0.037 0.000 0.856 229 L CB 0.310 42.343 42.059 -0.042 0.000 1.186 229 L HN 0.588 nan 8.230 nan 0.000 0.453 230 L N 2.850 124.082 121.223 0.015 0.000 2.141 230 L HA -0.145 4.181 4.340 -0.023 0.000 0.209 230 L C 1.761 178.651 176.870 0.033 0.000 1.094 230 L CA 0.903 55.775 54.840 0.052 0.000 0.763 230 L CB -0.205 41.920 42.059 0.111 0.000 0.908 230 L HN 0.671 nan 8.230 nan 0.000 0.437 231 E N 0.213 120.424 120.200 0.018 0.000 2.153 231 E HA -0.138 4.198 4.350 -0.023 0.000 0.194 231 E C 1.670 178.265 176.600 -0.008 0.000 0.988 231 E CA 1.163 57.568 56.400 0.009 0.000 0.811 231 E CB -0.201 29.500 29.700 0.002 0.000 0.746 231 E HN 0.416 nan 8.360 nan 0.000 0.466 232 G N -0.754 108.034 108.800 -0.021 0.000 3.959 232 G HA2 0.542 4.488 3.960 -0.023 0.000 0.298 232 G HA3 0.542 4.488 3.960 -0.023 0.000 0.298 232 G C -0.369 174.504 174.900 -0.045 0.000 1.211 232 G CA 0.273 45.353 45.100 -0.033 0.000 1.001 232 G HN 0.255 nan 8.290 nan 0.000 0.561 233 A N -0.080 122.715 122.820 -0.041 0.000 2.587 233 A HA 0.881 5.187 4.320 -0.023 0.000 0.293 233 A C -1.383 176.171 177.584 -0.050 0.000 1.087 233 A CA -0.559 51.446 52.037 -0.054 0.000 0.692 233 A CB 1.504 20.463 19.000 -0.068 0.000 1.291 233 A HN 0.229 nan 8.150 nan 0.000 0.407 234 L N 0.405 121.591 121.223 -0.062 0.000 2.371 234 L HA 0.659 4.985 4.340 -0.023 0.000 0.262 234 L C -1.235 175.582 176.870 -0.088 0.000 1.006 234 L CA -0.875 53.913 54.840 -0.087 0.000 0.818 234 L CB 2.147 44.132 42.059 -0.124 0.000 1.354 234 L HN 0.688 nan 8.230 nan 0.000 0.415 235 L N 2.222 123.369 121.223 -0.127 0.000 2.322 235 L HA 0.448 4.774 4.340 -0.023 0.000 0.281 235 L C -0.442 176.322 176.870 -0.178 0.000 1.014 235 L CA -0.071 54.686 54.840 -0.139 0.000 0.815 235 L CB 1.310 43.298 42.059 -0.118 0.000 1.247 235 L HN 0.517 nan 8.230 nan 0.000 0.421 236 K N 6.963 127.296 120.400 -0.111 0.000 2.533 236 K HA 0.494 4.800 4.320 -0.023 0.000 0.207 236 K C -2.697 173.882 176.600 -0.035 0.000 1.052 236 K CA -1.638 54.599 56.287 -0.084 0.000 1.030 236 K CB 0.751 33.244 32.500 -0.011 0.000 1.522 236 K HN 0.383 nan 8.250 nan 0.000 0.543 237 P HA 0.126 nan 4.420 nan 0.000 0.283 237 P C -1.071 176.328 177.300 0.165 0.000 1.271 237 P CA -0.634 62.488 63.100 0.036 0.000 0.841 237 P CB 0.787 32.492 31.700 0.008 0.000 1.122 238 N N 1.531 120.321 118.700 0.150 0.000 2.479 238 N HA 0.054 4.780 4.740 -0.023 0.000 0.257 238 N C 0.225 175.865 175.510 0.218 0.000 1.232 238 N CA -0.007 53.144 53.050 0.169 0.000 0.920 238 N CB 0.118 38.661 38.487 0.093 0.000 1.105 238 N HN 0.400 nan 8.380 nan 0.000 0.444 239 M N 0.592 120.280 119.600 0.147 0.000 2.245 239 M HA 0.055 4.521 4.480 -0.023 0.000 0.330 239 M C -0.061 176.242 176.300 0.005 0.000 1.098 239 M CA -0.415 54.874 55.300 -0.017 0.000 1.172 239 M CB 0.723 33.221 32.600 -0.170 0.000 1.467 239 M HN 0.230 nan 8.290 nan 0.000 0.454 240 V N 2.451 122.357 119.914 -0.013 0.000 2.356 240 V HA 0.213 4.319 4.120 -0.023 0.000 0.258 240 V C 0.420 176.507 176.094 -0.011 0.000 1.065 240 V CA -0.204 62.099 62.300 0.005 0.000 0.935 240 V CB -0.257 31.571 31.823 0.009 0.000 1.061 240 V HN 0.991 nan 8.190 nan 0.000 0.484 241 T N 2.310 116.854 114.554 -0.016 0.000 2.916 241 T HA 0.850 5.186 4.350 -0.023 0.000 0.292 241 T C 0.012 174.671 174.700 -0.068 0.000 1.064 241 T CA -0.406 61.666 62.100 -0.047 0.000 1.011 241 T CB 1.975 70.792 68.868 -0.085 0.000 1.152 241 T HN 0.773 nan 8.240 nan 0.000 0.510 242 A N 0.600 123.353 122.820 -0.111 0.000 2.406 242 A HA 0.653 4.959 4.320 -0.023 0.000 0.243 242 A C 1.046 178.391 177.584 -0.399 0.000 1.082 242 A CA -0.076 51.827 52.037 -0.223 0.000 0.786 242 A CB -0.735 18.172 19.000 -0.154 0.000 1.029 242 A HN 1.350 nan 8.150 nan 0.000 0.495 243 G N -1.167 107.150 108.800 -0.806 0.000 2.636 243 G HA2 0.308 4.254 3.960 -0.023 0.000 0.246 243 G HA3 0.308 4.254 3.960 -0.023 0.000 0.246 243 G C 0.372 175.089 174.900 -0.306 0.000 1.216 243 G CA -0.048 44.597 45.100 -0.758 0.000 0.854 243 G HN 0.623 nan 8.290 nan 0.000 0.572 244 Y N 0.094 120.344 120.300 -0.083 0.000 2.114 244 Y HA -0.117 4.420 4.550 -0.023 0.000 0.282 244 Y C 2.594 178.466 175.900 -0.046 0.000 1.165 244 Y CA 2.005 60.080 58.100 -0.043 0.000 1.148 244 Y CB -0.074 38.382 38.460 -0.007 0.000 0.972 244 Y HN 0.569 nan 8.280 nan 0.000 0.504 245 E N -1.397 118.872 120.200 0.114 0.000 2.394 245 E HA 0.140 4.476 4.350 -0.023 0.000 0.191 245 E C -0.302 176.305 176.600 0.011 0.000 1.044 245 E CA -0.195 56.241 56.400 0.060 0.000 0.939 245 E CB -0.054 29.683 29.700 0.063 0.000 1.089 245 E HN 0.152 nan 8.360 nan 0.000 0.456 246 C N 2.102 121.382 119.300 -0.033 0.000 2.627 246 C HA 0.052 4.498 4.460 -0.023 0.000 0.404 246 C C 2.249 177.226 174.990 -0.022 0.000 1.340 246 C CA 0.259 59.248 59.018 -0.049 0.000 1.758 246 C CB -0.588 27.085 27.740 -0.112 0.000 2.501 246 C HN 0.690 nan 8.230 nan 0.000 0.588 247 T N 3.257 117.806 114.554 -0.009 0.000 2.833 247 T HA -0.083 4.253 4.350 -0.023 0.000 0.269 247 T C 0.950 175.647 174.700 -0.005 0.000 1.054 247 T CA 1.050 63.149 62.100 -0.002 0.000 1.135 247 T CB -0.263 68.606 68.868 0.002 0.000 0.869 247 T HN 1.089 nan 8.240 nan 0.000 0.466 248 A N 1.684 124.498 122.820 -0.009 0.000 2.666 248 A HA 0.451 4.757 4.320 -0.023 0.000 0.301 248 A C 0.363 177.940 177.584 -0.013 0.000 1.470 248 A CA -0.519 51.513 52.037 -0.008 0.000 1.159 248 A CB -0.428 18.568 19.000 -0.006 0.000 1.116 248 A HN 0.329 nan 8.150 nan 0.000 0.548 249 K N 2.958 123.354 120.400 -0.007 0.000 2.228 249 K HA 0.183 4.489 4.320 -0.023 0.000 0.284 249 K C 0.996 177.594 176.600 -0.004 0.000 1.088 249 K CA 0.401 56.685 56.287 -0.006 0.000 0.941 249 K CB -0.246 32.254 32.500 -0.000 0.000 1.158 249 K HN 0.740 nan 8.250 nan 0.000 0.438 250 T N 0.598 115.147 114.554 -0.007 0.000 2.689 250 T HA 0.304 4.640 4.350 -0.023 0.000 0.308 250 T C 0.237 174.940 174.700 0.004 0.000 1.021 250 T CA -0.542 61.559 62.100 0.001 0.000 0.973 250 T CB 0.671 69.541 68.868 0.004 0.000 1.113 250 T HN 0.442 nan 8.240 nan 0.000 0.522 251 T N -0.868 113.692 114.554 0.011 0.000 2.907 251 T HA 0.392 4.728 4.350 -0.023 0.000 0.290 251 T C 1.248 175.961 174.700 0.021 0.000 1.066 251 T CA -0.401 61.707 62.100 0.014 0.000 1.012 251 T CB 1.193 70.068 68.868 0.013 0.000 1.184 251 T HN 0.715 nan 8.240 nan 0.000 0.522 252 T N 0.187 114.754 114.554 0.022 0.000 2.849 252 T HA -0.174 4.162 4.350 -0.023 0.000 0.270 252 T C 1.671 176.396 174.700 0.042 0.000 1.066 252 T CA 1.835 63.951 62.100 0.027 0.000 1.130 252 T CB -0.353 68.535 68.868 0.032 0.000 0.864 252 T HN 0.539 nan 8.240 nan 0.000 0.481 253 Q N 0.642 120.470 119.800 0.048 0.000 2.123 253 Q HA -0.013 4.313 4.340 -0.023 0.000 0.199 253 Q C 2.209 178.271 176.000 0.103 0.000 0.966 253 Q CA 1.515 57.359 55.803 0.068 0.000 0.845 253 Q CB -0.109 28.656 28.738 0.045 0.000 0.907 253 Q HN 0.518 nan 8.270 nan 0.000 0.439 254 D N -0.336 120.115 120.400 0.084 0.000 2.084 254 D HA -0.117 4.509 4.640 -0.023 0.000 0.196 254 D C 1.960 178.335 176.300 0.125 0.000 0.985 254 D CA 1.046 55.121 54.000 0.125 0.000 0.826 254 D CB -0.285 40.562 40.800 0.078 0.000 0.978 254 D HN 0.044 nan 8.370 nan 0.000 0.456 255 V N 1.406 121.356 119.914 0.059 0.000 2.278 255 V HA -0.271 3.835 4.120 -0.023 0.000 0.251 255 V C 2.555 178.657 176.094 0.014 0.000 1.062 255 V CA 2.267 64.577 62.300 0.016 0.000 1.038 255 V CB -1.136 30.676 31.823 -0.019 0.000 0.646 255 V HN 0.276 nan 8.190 nan 0.000 0.447 256 G N -1.356 107.475 108.800 0.051 0.000 2.402 256 G HA2 -0.291 3.655 3.960 -0.023 0.000 0.216 256 G HA3 -0.291 3.655 3.960 -0.023 0.000 0.216 256 G C 1.513 176.484 174.900 0.118 0.000 1.162 256 G CA 1.012 46.152 45.100 0.067 0.000 0.777 256 G HN 0.506 nan 8.290 nan 0.000 0.539 257 F N 1.074 121.046 119.950 0.037 0.000 2.084 257 F HA 0.117 4.631 4.527 -0.022 0.000 0.296 257 F C 2.361 178.191 175.800 0.050 0.000 1.111 257 F CA 1.126 59.158 58.000 0.052 0.000 1.224 257 F CB -0.323 38.704 39.000 0.044 0.000 0.991 257 F HN 0.027 nan 8.300 nan 0.000 0.471 258 L N -0.177 121.006 121.223 -0.066 0.000 2.201 258 L HA -0.160 4.166 4.340 -0.023 0.000 0.212 258 L C 2.288 179.073 176.870 -0.142 0.000 1.105 258 L CA 1.586 56.324 54.840 -0.170 0.000 0.775 258 L CB -0.974 41.119 42.059 0.057 0.000 0.913 258 L HN 0.176 nan 8.230 nan 0.000 0.440 259 T N -1.125 113.381 114.554 -0.080 0.000 2.737 259 T HA -0.136 4.200 4.350 -0.023 0.000 0.265 259 T C 2.002 176.677 174.700 -0.041 0.000 1.038 259 T CA 1.344 63.415 62.100 -0.049 0.000 1.144 259 T CB -0.188 68.623 68.868 -0.095 0.000 0.866 259 T HN 0.034 nan 8.240 nan 0.000 0.434 260 V N 1.449 121.326 119.914 -0.061 0.000 2.343 260 V HA -0.157 3.949 4.120 -0.023 0.000 0.247 260 V C 2.650 178.711 176.094 -0.055 0.000 1.051 260 V CA 1.662 63.947 62.300 -0.024 0.000 1.036 260 V CB -0.595 31.249 31.823 0.036 0.000 0.654 260 V HN 0.350 nan 8.190 nan 0.000 0.451 261 R N 0.254 120.612 120.500 -0.238 0.000 2.080 261 R HA -0.217 4.109 4.340 -0.023 0.000 0.236 261 R C 2.577 178.813 176.300 -0.107 0.000 1.137 261 R CA 2.341 58.286 56.100 -0.257 0.000 0.943 261 R CB -0.703 29.274 30.300 -0.537 0.000 0.846 261 R HN 0.635 nan 8.270 nan 0.000 0.431 262 T N -0.497 113.998 114.554 -0.099 0.000 2.833 262 T HA -0.084 4.252 4.350 -0.023 0.000 0.269 262 T C 1.979 176.662 174.700 -0.029 0.000 1.054 262 T CA 1.247 63.321 62.100 -0.043 0.000 1.135 262 T CB -0.175 68.679 68.868 -0.023 0.000 0.869 262 T HN 0.255 nan 8.240 nan 0.000 0.466 263 L N -0.240 120.960 121.223 -0.038 0.000 2.072 263 L HA 0.116 4.442 4.340 -0.023 0.000 0.205 263 L C 3.287 180.177 176.870 0.034 0.000 1.079 263 L CA 1.151 55.920 54.840 -0.119 0.000 0.752 263 L CB -0.459 41.418 42.059 -0.304 0.000 0.906 263 L HN 0.186 nan 8.230 nan 0.000 0.436 264 R N 0.037 120.658 120.500 0.202 0.000 2.152 264 R HA -0.100 4.226 4.340 -0.023 0.000 0.232 264 R C 2.240 178.616 176.300 0.126 0.000 1.117 264 R CA 0.976 57.242 56.100 0.277 0.000 0.981 264 R CB -0.116 30.288 30.300 0.174 0.000 0.870 264 R HN 0.395 nan 8.270 nan 0.000 0.451 265 R N -0.517 120.014 120.500 0.051 0.000 2.240 265 R HA 0.010 4.336 4.340 -0.023 0.000 0.203 265 R C 1.514 177.811 176.300 -0.005 0.000 1.011 265 R CA 1.522 57.633 56.100 0.019 0.000 1.007 265 R CB 0.235 30.539 30.300 0.008 0.000 0.911 265 R HN 0.312 nan 8.270 nan 0.000 0.468 266 T N -3.809 110.723 114.554 -0.036 0.000 2.969 266 T HA 0.191 4.527 4.350 -0.023 0.000 0.258 266 T C 0.441 174.942 174.700 -0.331 0.000 0.962 266 T CA -0.254 61.784 62.100 -0.103 0.000 0.903 266 T CB 0.442 69.286 68.868 -0.039 0.000 1.177 266 T HN -0.143 nan 8.240 nan 0.000 0.511 267 V N 4.160 123.883 119.914 -0.319 0.000 2.311 267 V HA 0.468 4.574 4.120 -0.023 0.000 0.275 267 V C -2.629 173.373 176.094 -0.153 0.000 1.022 267 V CA -2.216 59.732 62.300 -0.586 0.000 0.830 267 V CB 0.935 32.353 31.823 -0.674 0.000 1.012 267 V HN 0.203 nan 8.190 nan 0.000 0.452 268 P HA 0.204 nan 4.420 nan 0.000 0.268 268 P C -2.170 175.254 177.300 0.206 0.000 1.205 268 P CA -1.457 61.631 63.100 -0.021 0.000 0.771 268 P CB 0.248 31.895 31.700 -0.088 0.000 0.858 269 P HA -0.091 nan 4.420 nan 0.000 0.230 269 P C 1.093 178.479 177.300 0.143 0.000 1.158 269 P CA 1.028 64.202 63.100 0.123 0.000 0.769 269 P CB -0.296 31.345 31.700 -0.100 0.000 0.807 270 A N -0.192 122.688 122.820 0.099 0.000 2.019 270 A HA -0.110 4.196 4.320 -0.023 0.000 0.219 270 A C 1.210 178.856 177.584 0.104 0.000 1.164 270 A CA 0.571 52.653 52.037 0.074 0.000 0.644 270 A CB -1.184 17.845 19.000 0.047 0.000 0.805 270 A HN 0.176 nan 8.150 nan 0.000 0.449 271 L N 1.686 123.000 121.223 0.152 0.000 2.530 271 L HA 0.098 4.424 4.340 -0.023 0.000 0.273 271 L C -1.325 175.647 176.870 0.170 0.000 1.141 271 L CA -1.125 53.795 54.840 0.134 0.000 0.905 271 L CB 0.984 43.100 42.059 0.095 0.000 1.202 271 L HN 0.150 nan 8.230 nan 0.000 0.473 272 P HA 0.005 nan 4.420 nan 0.000 0.221 272 P C 0.482 177.842 177.300 0.100 0.000 1.150 272 P CA 0.663 63.815 63.100 0.087 0.000 0.800 272 P CB 0.503 32.215 31.700 0.020 0.000 0.787 273 G N -1.648 107.169 108.800 0.027 0.000 2.601 273 G HA2 0.449 4.395 3.960 -0.023 0.000 0.291 273 G HA3 0.449 4.395 3.960 -0.023 0.000 0.291 273 G C -2.088 172.700 174.900 -0.186 0.000 1.456 273 G CA -0.358 44.722 45.100 -0.034 0.000 0.804 273 G HN -0.144 nan 8.290 nan 0.000 0.499 274 V N 0.785 120.527 119.914 -0.287 0.000 2.409 274 V HA 0.565 4.671 4.120 -0.023 0.000 0.291 274 V C 0.267 176.045 176.094 -0.525 0.000 1.020 274 V CA -0.764 61.242 62.300 -0.490 0.000 0.848 274 V CB 1.458 32.830 31.823 -0.751 0.000 0.990 274 V HN 1.168 nan 8.190 nan 0.000 0.430 275 V N 2.025 121.676 119.914 -0.437 0.000 2.277 275 V HA 0.570 4.676 4.120 -0.023 0.000 0.269 275 V C -0.363 175.578 176.094 -0.255 0.000 1.036 275 V CA -0.514 61.586 62.300 -0.333 0.000 0.821 275 V CB -0.037 31.629 31.823 -0.261 0.000 1.052 275 V HN 0.491 nan 8.190 nan 0.000 0.462 276 F N 5.389 125.299 119.950 -0.068 0.000 2.578 276 F HA 0.432 4.945 4.527 -0.023 0.000 0.376 276 F C 0.606 176.473 175.800 0.112 0.000 1.085 276 F CA -0.348 57.667 58.000 0.025 0.000 1.260 276 F CB 0.696 39.745 39.000 0.081 0.000 1.095 276 F HN 0.660 nan 8.300 nan 0.000 0.573 277 L N 1.101 122.524 121.223 0.334 0.000 2.436 277 L HA 0.424 4.750 4.340 -0.023 0.000 0.265 277 L C 0.781 177.883 176.870 0.387 0.000 1.168 277 L CA 0.115 55.156 54.840 0.334 0.000 0.815 277 L CB 0.812 42.993 42.059 0.205 0.000 1.109 277 L HN 0.599 nan 8.230 nan 0.000 0.462 278 S N -0.350 115.539 115.700 0.314 0.000 2.511 278 S HA 0.487 4.943 4.470 -0.023 0.000 0.214 278 S C 1.178 175.816 174.600 0.063 0.000 0.997 278 S CA -0.031 58.230 58.200 0.103 0.000 0.908 278 S CB -0.602 62.436 63.200 -0.271 0.000 0.803 278 S HN 1.632 nan 8.310 nan 0.000 0.504 279 G N 1.889 110.751 108.800 0.105 0.000 2.622 279 G HA2 -0.216 3.730 3.960 -0.023 0.000 0.307 279 G HA3 -0.216 3.730 3.960 -0.023 0.000 0.307 279 G C 0.670 175.640 174.900 0.117 0.000 1.226 279 G CA 0.018 45.190 45.100 0.120 0.000 0.997 279 G HN 1.328 nan 8.290 nan 0.000 0.551 280 G N 0.277 109.202 108.800 0.208 0.000 3.518 280 G HA2 0.470 4.416 3.960 -0.023 0.000 0.273 280 G HA3 0.470 4.416 3.960 -0.023 0.000 0.273 280 G C 0.550 175.511 174.900 0.102 0.000 1.199 280 G CA 0.706 45.889 45.100 0.137 0.000 0.899 280 G HN 0.708 nan 8.290 nan 0.000 0.533 281 Q N 1.015 120.851 119.800 0.060 0.000 2.373 281 Q HA 0.342 4.668 4.340 -0.023 0.000 0.255 281 Q C 0.710 176.677 176.000 -0.055 0.000 0.980 281 Q CA -0.274 55.530 55.803 0.003 0.000 0.882 281 Q CB 1.182 29.892 28.738 -0.047 0.000 1.249 281 Q HN 0.396 nan 8.270 nan 0.000 0.438 282 S N 1.038 116.709 115.700 -0.049 0.000 2.584 282 S HA 0.016 4.472 4.470 -0.023 0.000 0.270 282 S C 0.751 175.283 174.600 -0.112 0.000 1.346 282 S CA -0.508 57.654 58.200 -0.063 0.000 1.018 282 S CB 0.929 64.106 63.200 -0.037 0.000 0.899 282 S HN 0.699 nan 8.310 nan 0.000 0.542 283 E N 0.676 120.809 120.200 -0.112 0.000 2.108 283 E HA -0.275 4.061 4.350 -0.023 0.000 0.203 283 E C 1.842 178.350 176.600 -0.153 0.000 1.022 283 E CA 1.912 58.221 56.400 -0.152 0.000 0.823 283 E CB -0.182 29.459 29.700 -0.097 0.000 0.744 283 E HN 0.847 nan 8.360 nan 0.000 0.456 284 E N 0.667 120.820 120.200 -0.078 0.000 2.072 284 E HA -0.175 4.161 4.350 -0.023 0.000 0.191 284 E C 1.870 178.456 176.600 -0.024 0.000 0.985 284 E CA 1.127 57.512 56.400 -0.026 0.000 0.801 284 E CB 0.064 29.778 29.700 0.023 0.000 0.750 284 E HN 0.144 nan 8.360 nan 0.000 0.452 285 E N 0.265 120.441 120.200 -0.040 0.000 2.110 285 E HA -0.143 4.193 4.350 -0.023 0.000 0.193 285 E C 2.029 178.586 176.600 -0.072 0.000 0.988 285 E CA 1.060 57.441 56.400 -0.032 0.000 0.804 285 E CB -0.580 29.104 29.700 -0.026 0.000 0.745 285 E HN 0.356 nan 8.360 nan 0.000 0.458 286 A N 1.133 123.855 122.820 -0.162 0.000 1.948 286 A HA -0.208 4.098 4.320 -0.023 0.000 0.220 286 A C 2.485 179.995 177.584 -0.123 0.000 1.177 286 A CA 2.123 53.998 52.037 -0.270 0.000 0.636 286 A CB -0.453 18.135 19.000 -0.688 0.000 0.815 286 A HN 0.210 nan 8.150 nan 0.000 0.449 287 S N -0.920 114.686 115.700 -0.156 0.000 2.388 287 S HA -0.035 4.421 4.470 -0.023 0.000 0.223 287 S C 1.885 176.467 174.600 -0.031 0.000 1.034 287 S CA 1.006 59.085 58.200 -0.202 0.000 0.963 287 S CB -0.369 62.502 63.200 -0.548 0.000 0.827 287 S HN 0.321 nan 8.310 nan 0.000 0.481 288 V N 3.463 123.421 119.914 0.073 0.000 2.287 288 V HA -0.193 3.913 4.120 -0.023 0.000 0.248 288 V C 2.113 178.256 176.094 0.083 0.000 1.053 288 V CA 1.681 64.070 62.300 0.148 0.000 1.027 288 V CB -0.769 31.121 31.823 0.112 0.000 0.646 288 V HN 0.424 nan 8.190 nan 0.000 0.447 289 N N -0.061 118.658 118.700 0.030 0.000 2.188 289 N HA -0.104 4.622 4.740 -0.023 0.000 0.184 289 N C 1.648 177.147 175.510 -0.017 0.000 1.018 289 N CA 1.097 54.145 53.050 -0.004 0.000 0.858 289 N CB -0.509 37.953 38.487 -0.042 0.000 0.989 289 N HN 0.375 nan 8.380 nan 0.000 0.426 290 L N 1.590 122.823 121.223 0.016 0.000 2.083 290 L HA -0.084 4.242 4.340 -0.023 0.000 0.209 290 L C 1.778 178.704 176.870 0.093 0.000 1.083 290 L CA 1.575 56.445 54.840 0.049 0.000 0.752 290 L CB -0.950 41.202 42.059 0.154 0.000 0.899 290 L HN 0.095 nan 8.230 nan 0.000 0.433 291 N N -1.185 117.580 118.700 0.108 0.000 2.106 291 N HA -0.175 4.551 4.740 -0.023 0.000 0.188 291 N C 1.820 177.411 175.510 0.135 0.000 1.029 291 N CA 1.623 54.763 53.050 0.149 0.000 0.848 291 N CB -0.142 38.470 38.487 0.208 0.000 1.007 291 N HN 0.364 nan 8.380 nan 0.000 0.423 292 S N -0.019 115.743 115.700 0.104 0.000 2.400 292 S HA -0.078 4.378 4.470 -0.023 0.000 0.232 292 S C 1.930 176.601 174.600 0.118 0.000 1.025 292 S CA 0.921 59.180 58.200 0.097 0.000 0.993 292 S CB -0.328 62.914 63.200 0.070 0.000 0.808 292 S HN 0.351 nan 8.310 nan 0.000 0.478 293 I N 2.016 122.644 120.570 0.097 0.000 2.226 293 I HA -0.168 3.988 4.170 -0.023 0.000 0.245 293 I C 2.073 178.380 176.117 0.316 0.000 1.100 293 I CA 1.001 62.380 61.300 0.131 0.000 1.374 293 I CB -0.259 37.744 38.000 0.006 0.000 1.057 293 I HN 0.277 nan 8.210 nan 0.000 0.413 294 N N 0.577 119.447 118.700 0.283 0.000 2.424 294 N HA 0.046 4.772 4.740 -0.023 0.000 0.178 294 N C 1.830 177.458 175.510 0.198 0.000 1.060 294 N CA 0.937 54.178 53.050 0.319 0.000 0.901 294 N CB 0.169 38.812 38.487 0.261 0.000 0.979 294 N HN 0.286 nan 8.380 nan 0.000 0.451 295 A N 1.055 123.976 122.820 0.168 0.000 2.015 295 A HA -0.007 4.299 4.320 -0.023 0.000 0.219 295 A C 2.081 179.725 177.584 0.100 0.000 1.163 295 A CA 0.673 52.780 52.037 0.117 0.000 0.646 295 A CB -0.439 18.625 19.000 0.106 0.000 0.806 295 A HN 0.194 nan 8.150 nan 0.000 0.448 296 L N -1.432 119.887 121.223 0.161 0.000 2.610 296 L HA 0.221 4.547 4.340 -0.023 0.000 0.232 296 L C 1.083 177.991 176.870 0.063 0.000 1.149 296 L CA 0.399 55.344 54.840 0.175 0.000 0.872 296 L CB -0.182 42.047 42.059 0.283 0.000 0.992 296 L HN 0.553 nan 8.230 nan 0.000 0.447 297 G N -0.913 107.759 108.800 -0.214 0.000 2.328 297 G HA2 0.268 4.214 3.960 -0.023 0.000 0.295 297 G HA3 0.268 4.214 3.960 -0.023 0.000 0.295 297 G C -3.131 171.455 174.900 -0.523 0.000 1.413 297 G CA -0.721 44.124 45.100 -0.426 0.000 0.817 297 G HN -0.314 nan 8.290 nan 0.000 0.546 298 P HA 0.360 nan 4.420 nan 0.000 0.287 298 P C -0.628 176.499 177.300 -0.287 0.000 1.307 298 P CA -0.132 62.829 63.100 -0.232 0.000 0.777 298 P CB 0.481 32.114 31.700 -0.113 0.000 0.883 299 H N 3.746 122.808 119.070 -0.014 0.000 2.508 299 H HA 0.233 4.773 4.556 -0.027 0.000 0.344 299 H C -1.355 173.792 175.328 -0.302 0.000 1.192 299 H CA -1.769 54.209 56.048 -0.116 0.000 1.290 299 H CB 0.222 30.039 29.762 0.092 0.000 1.571 299 H HN 0.263 nan 8.280 nan 0.000 0.555 300 P HA -0.025 nan 4.420 nan 0.000 0.233 300 P C -0.181 176.714 177.300 -0.675 0.000 1.167 300 P CA 0.943 63.586 63.100 -0.762 0.000 0.770 300 P CB 0.440 31.446 31.700 -1.157 0.000 0.837 301 W N -1.413 119.918 121.300 0.053 0.000 3.029 301 W HA 0.698 5.349 4.660 -0.015 0.000 0.339 301 W C -0.728 175.813 176.519 0.037 0.000 1.198 301 W CA -1.843 55.510 57.345 0.013 0.000 1.148 301 W CB 0.792 30.232 29.460 -0.034 0.000 1.451 301 W HN -0.325 nan 8.180 nan 0.000 0.564 302 A N 2.245 125.234 122.820 0.282 0.000 2.491 302 A HA 0.419 4.725 4.320 -0.023 0.000 0.261 302 A C -0.710 176.957 177.584 0.138 0.000 1.101 302 A CA -0.073 52.066 52.037 0.170 0.000 0.772 302 A CB -0.067 18.965 19.000 0.054 0.000 1.043 302 A HN 0.420 nan 8.150 nan 0.000 0.501 303 L N 3.810 125.152 121.223 0.197 0.000 2.272 303 L HA 0.500 4.826 4.340 -0.023 0.000 0.284 303 L C 0.802 177.776 176.870 0.173 0.000 1.045 303 L CA 0.632 55.574 54.840 0.171 0.000 0.842 303 L CB 0.409 42.662 42.059 0.323 0.000 1.224 303 L HN 0.925 nan 8.230 nan 0.000 0.430 304 T N 2.683 117.253 114.554 0.028 0.000 2.551 304 T HA 0.728 5.064 4.350 -0.023 0.000 0.249 304 T C -1.242 173.445 174.700 -0.022 0.000 0.851 304 T CA -0.351 61.737 62.100 -0.021 0.000 1.149 304 T CB 0.831 69.531 68.868 -0.280 0.000 1.456 304 T HN 0.120 nan 8.240 nan 0.000 0.514 305 F N 0.198 119.990 119.950 -0.263 0.000 2.576 305 F HA 0.810 5.324 4.527 -0.022 0.000 0.313 305 F C -0.287 175.249 175.800 -0.440 0.000 1.078 305 F CA -1.049 56.606 58.000 -0.574 0.000 0.921 305 F CB 1.914 40.200 39.000 -1.189 0.000 1.232 305 F HN 0.363 nan 8.300 nan 0.000 0.459 306 S N 2.821 118.406 115.700 -0.192 0.000 2.399 306 S HA 0.498 4.954 4.470 -0.023 0.000 0.215 306 S C -1.861 172.871 174.600 0.221 0.000 1.456 306 S CA -0.332 57.870 58.200 0.004 0.000 1.199 306 S CB -0.409 62.798 63.200 0.012 0.000 1.063 306 S HN 0.514 nan 8.310 nan 0.000 0.476 307 Y N 1.877 122.344 120.300 0.279 0.000 2.352 307 Y HA 0.627 5.163 4.550 -0.022 0.000 0.339 307 Y C 1.065 177.048 175.900 0.138 0.000 0.992 307 Y CA -0.985 57.221 58.100 0.177 0.000 1.100 307 Y CB 1.673 40.197 38.460 0.107 0.000 1.192 307 Y HN 0.565 nan 8.280 nan 0.000 0.458 308 G N 2.390 111.348 108.800 0.264 0.000 2.534 308 G HA2 -0.011 3.935 3.960 -0.023 0.000 0.224 308 G HA3 -0.011 3.935 3.960 -0.023 0.000 0.224 308 G C 1.469 176.439 174.900 0.116 0.000 1.822 308 G CA -0.007 45.196 45.100 0.172 0.000 0.805 308 G HN 0.569 nan 8.290 nan 0.000 0.649 309 R N 0.548 121.090 120.500 0.071 0.000 2.119 309 R HA -0.120 4.206 4.340 -0.023 0.000 0.246 309 R C 2.560 178.849 176.300 -0.018 0.000 1.146 309 R CA 1.946 58.062 56.100 0.026 0.000 0.962 309 R CB -0.482 29.820 30.300 0.004 0.000 0.863 309 R HN 0.298 nan 8.270 nan 0.000 0.442 310 A N 0.206 122.975 122.820 -0.085 0.000 2.121 310 A HA -0.042 4.264 4.320 -0.023 0.000 0.218 310 A C 1.933 179.445 177.584 -0.120 0.000 1.154 310 A CA 0.943 52.848 52.037 -0.221 0.000 0.679 310 A CB -0.082 18.525 19.000 -0.655 0.000 0.795 310 A HN 0.397 nan 8.150 nan 0.000 0.458 311 L N -2.296 118.932 121.223 0.009 0.000 2.609 311 L HA 0.090 4.416 4.340 -0.023 0.000 0.230 311 L C 2.236 179.139 176.870 0.057 0.000 1.087 311 L CA 0.357 55.221 54.840 0.040 0.000 0.874 311 L CB 0.086 42.215 42.059 0.117 0.000 1.114 311 L HN 0.391 nan 8.230 nan 0.000 0.488 312 Q N -0.664 119.182 119.800 0.076 0.000 2.378 312 Q HA 0.175 4.501 4.340 -0.023 0.000 0.229 312 Q C 2.263 178.326 176.000 0.105 0.000 0.882 312 Q CA 0.592 56.470 55.803 0.125 0.000 0.936 312 Q CB 0.517 29.365 28.738 0.183 0.000 1.092 312 Q HN 0.412 nan 8.270 nan 0.000 0.535 313 A N 1.014 123.867 122.820 0.055 0.000 1.859 313 A HA -0.248 4.058 4.320 -0.023 0.000 0.217 313 A C 2.210 179.823 177.584 0.049 0.000 1.198 313 A CA 2.220 54.280 52.037 0.038 0.000 0.629 313 A CB -0.673 18.330 19.000 0.006 0.000 0.830 313 A HN 0.244 nan 8.150 nan 0.000 0.446 314 S N -0.783 114.943 115.700 0.043 0.000 2.387 314 S HA -0.069 4.387 4.470 -0.023 0.000 0.226 314 S C 1.854 176.504 174.600 0.082 0.000 1.026 314 S CA 1.083 59.313 58.200 0.050 0.000 0.972 314 S CB -0.406 62.814 63.200 0.033 0.000 0.814 314 S HN 0.325 nan 8.310 nan 0.000 0.477 315 V N 2.134 122.105 119.914 0.096 0.000 2.380 315 V HA -0.209 3.897 4.120 -0.023 0.000 0.251 315 V C 2.104 178.313 176.094 0.191 0.000 1.063 315 V CA 1.610 63.988 62.300 0.129 0.000 1.055 315 V CB -0.654 31.246 31.823 0.128 0.000 0.657 315 V HN 0.408 nan 8.190 nan 0.000 0.455 316 L N -0.427 120.898 121.223 0.170 0.000 2.072 316 L HA -0.087 4.239 4.340 -0.023 0.000 0.205 316 L C 2.432 179.410 176.870 0.180 0.000 1.079 316 L CA 1.325 56.271 54.840 0.177 0.000 0.752 316 L CB -0.581 41.520 42.059 0.070 0.000 0.906 316 L HN 0.340 nan 8.230 nan 0.000 0.436 317 N N -0.445 118.324 118.700 0.114 0.000 2.244 317 N HA -0.117 4.609 4.740 -0.023 0.000 0.183 317 N C 1.274 176.839 175.510 0.092 0.000 1.016 317 N CA 1.783 54.880 53.050 0.078 0.000 0.866 317 N CB -0.056 38.460 38.487 0.048 0.000 0.980 317 N HN 0.353 nan 8.380 nan 0.000 0.430 318 T N -3.077 111.553 114.554 0.126 0.000 3.327 318 T HA 0.142 4.478 4.350 -0.023 0.000 0.241 318 T C 0.615 175.457 174.700 0.236 0.000 0.907 318 T CA -0.546 61.633 62.100 0.133 0.000 0.931 318 T CB -0.416 68.514 68.868 0.104 0.000 1.112 318 T HN 0.305 nan 8.240 nan 0.000 0.589 319 W N 1.060 122.360 121.300 -0.000 0.000 5.217 319 W HA 0.223 4.869 4.660 -0.023 0.000 0.176 319 W C -0.170 176.324 176.519 -0.041 0.000 1.081 319 W CA 0.444 57.786 57.345 -0.005 0.000 1.972 319 W CB 0.338 29.808 29.460 0.017 0.000 0.649 319 W HN 0.198 nan 8.180 nan 0.000 1.057 320 Q N 0.495 120.199 119.800 -0.159 0.000 2.480 320 Q HA -0.173 4.153 4.340 -0.023 0.000 0.265 320 Q C 1.229 176.769 176.000 -0.767 0.000 1.072 320 Q CA 1.985 57.573 55.803 -0.357 0.000 1.018 320 Q CB -2.255 26.355 28.738 -0.213 0.000 1.433 320 Q HN 1.118 nan 8.270 nan 0.000 0.513 321 G N -0.457 107.353 108.800 -1.649 0.000 2.212 321 G HA2 -0.364 3.582 3.960 -0.023 0.000 0.266 321 G HA3 -0.364 3.582 3.960 -0.023 0.000 0.266 321 G C 0.126 174.227 174.900 -1.331 0.000 0.978 321 G CA 0.832 44.724 45.100 -2.014 0.000 0.632 321 G HN 0.361 nan 8.290 nan 0.000 0.537 322 K N 0.308 120.126 120.400 -0.969 0.000 2.339 322 K HA 0.358 4.664 4.320 -0.023 0.000 0.286 322 K C 1.084 177.612 176.600 -0.120 0.000 1.050 322 K CA -0.229 55.824 56.287 -0.391 0.000 0.956 322 K CB 1.323 33.685 32.500 -0.231 0.000 0.990 322 K HN 0.052 nan 8.250 nan 0.000 0.475 323 K N 3.107 123.505 120.400 -0.004 0.000 2.280 323 K HA -0.163 4.143 4.320 -0.023 0.000 0.202 323 K C 0.785 177.453 176.600 0.112 0.000 1.047 323 K CA 1.556 57.919 56.287 0.126 0.000 0.942 323 K CB 0.150 32.695 32.500 0.075 0.000 0.739 323 K HN 0.520 nan 8.250 nan 0.000 0.457 324 E N -0.076 120.158 120.200 0.057 0.000 2.077 324 E HA -0.107 4.229 4.350 -0.023 0.000 0.193 324 E C 1.186 177.840 176.600 0.090 0.000 0.989 324 E CA 1.350 57.782 56.400 0.053 0.000 0.800 324 E CB -0.132 29.579 29.700 0.018 0.000 0.746 324 E HN 0.286 nan 8.360 nan 0.000 0.452 325 N N -0.055 118.722 118.700 0.129 0.000 2.398 325 N HA -0.003 4.723 4.740 -0.023 0.000 0.188 325 N C 1.250 176.921 175.510 0.269 0.000 1.122 325 N CA 0.109 53.268 53.050 0.181 0.000 0.866 325 N CB 0.310 38.899 38.487 0.171 0.000 0.970 325 N HN -0.010 nan 8.380 nan 0.000 0.462 326 V N 1.183 121.270 119.914 0.288 0.000 2.324 326 V HA -0.285 3.821 4.120 -0.023 0.000 0.250 326 V C 2.384 178.531 176.094 0.089 0.000 1.060 326 V CA 2.031 64.441 62.300 0.183 0.000 1.042 326 V CB -0.859 31.054 31.823 0.150 0.000 0.650 326 V HN 0.326 nan 8.190 nan 0.000 0.450 327 A N -0.355 122.518 122.820 0.087 0.000 1.883 327 A HA -0.295 4.011 4.320 -0.023 0.000 0.217 327 A C 2.319 179.941 177.584 0.063 0.000 1.186 327 A CA 2.344 54.418 52.037 0.062 0.000 0.624 327 A CB -0.481 18.553 19.000 0.057 0.000 0.822 327 A HN 0.531 nan 8.150 nan 0.000 0.444 328 K N -0.640 119.807 120.400 0.078 0.000 2.296 328 K HA 0.137 4.443 4.320 -0.023 0.000 0.200 328 K C 1.948 178.596 176.600 0.079 0.000 1.048 328 K CA 0.880 57.212 56.287 0.073 0.000 0.966 328 K CB -0.218 32.327 32.500 0.074 0.000 0.754 328 K HN 0.380 nan 8.250 nan 0.000 0.466 329 A N 1.140 124.017 122.820 0.095 0.000 1.897 329 A HA -0.080 4.226 4.320 -0.023 0.000 0.215 329 A C 1.942 179.546 177.584 0.032 0.000 1.181 329 A CA 0.994 53.079 52.037 0.079 0.000 0.620 329 A CB -0.262 18.779 19.000 0.068 0.000 0.821 329 A HN 0.260 nan 8.150 nan 0.000 0.443 330 R N -0.282 120.229 120.500 0.017 0.000 2.115 330 R HA -0.056 4.270 4.340 -0.023 0.000 0.226 330 R C 1.979 178.305 176.300 0.043 0.000 1.100 330 R CA 1.182 57.291 56.100 0.015 0.000 0.980 330 R CB -0.267 30.038 30.300 0.009 0.000 0.875 330 R HN 0.648 nan 8.270 nan 0.000 0.445 331 E N 0.315 120.544 120.200 0.049 0.000 2.097 331 E HA -0.203 4.133 4.350 -0.023 0.000 0.196 331 E C 1.926 178.556 176.600 0.051 0.000 1.000 331 E CA 1.652 58.084 56.400 0.053 0.000 0.804 331 E CB 0.007 29.738 29.700 0.051 0.000 0.740 331 E HN 0.112 nan 8.360 nan 0.000 0.454 332 V N 0.937 120.879 119.914 0.047 0.000 2.453 332 V HA -0.194 3.912 4.120 -0.023 0.000 0.247 332 V C 2.206 178.319 176.094 0.032 0.000 1.048 332 V CA 1.112 63.435 62.300 0.039 0.000 1.049 332 V CB -0.282 31.568 31.823 0.045 0.000 0.672 332 V HN 0.221 nan 8.190 nan 0.000 0.457 333 L N -0.247 120.999 121.223 0.040 0.000 2.017 333 L HA -0.127 4.199 4.340 -0.023 0.000 0.208 333 L C 2.209 179.116 176.870 0.061 0.000 1.073 333 L CA 1.900 56.766 54.840 0.043 0.000 0.745 333 L CB -0.454 41.627 42.059 0.038 0.000 0.894 333 L HN 0.180 nan 8.230 nan 0.000 0.432 334 L N -0.761 120.517 121.223 0.091 0.000 2.083 334 L HA -0.251 4.075 4.340 -0.023 0.000 0.209 334 L C 2.706 179.591 176.870 0.024 0.000 1.083 334 L CA 1.654 56.585 54.840 0.151 0.000 0.752 334 L CB -0.607 41.571 42.059 0.198 0.000 0.899 334 L HN 0.520 nan 8.230 nan 0.000 0.433 335 Q N -0.055 119.748 119.800 0.005 0.000 2.030 335 Q HA -0.232 4.094 4.340 -0.023 0.000 0.204 335 Q C 2.427 178.362 176.000 -0.108 0.000 0.986 335 Q CA 1.545 57.324 55.803 -0.040 0.000 0.843 335 Q CB 0.093 28.830 28.738 -0.001 0.000 0.904 335 Q HN 0.363 nan 8.270 nan 0.000 0.420 336 R N -0.289 120.157 120.500 -0.090 0.000 2.075 336 R HA -0.052 4.274 4.340 -0.023 0.000 0.232 336 R C 2.188 178.353 176.300 -0.226 0.000 1.126 336 R CA 1.068 57.081 56.100 -0.145 0.000 0.963 336 R CB -0.721 29.525 30.300 -0.090 0.000 0.858 336 R HN 0.353 nan 8.270 nan 0.000 0.435 337 A N 1.156 123.883 122.820 -0.155 0.000 1.902 337 A HA -0.207 4.099 4.320 -0.023 0.000 0.217 337 A C 2.098 179.414 177.584 -0.447 0.000 1.181 337 A CA 1.619 53.581 52.037 -0.124 0.000 0.623 337 A CB -0.407 18.700 19.000 0.178 0.000 0.818 337 A HN 0.410 nan 8.150 nan 0.000 0.443 338 E N -0.345 119.336 120.200 -0.865 0.000 2.107 338 E HA -0.051 4.285 4.350 -0.023 0.000 0.191 338 E C 2.136 178.427 176.600 -0.516 0.000 0.982 338 E CA 0.792 56.451 56.400 -1.236 0.000 0.809 338 E CB -0.223 28.826 29.700 -1.084 0.000 0.756 338 E HN 0.545 nan 8.360 nan 0.000 0.459 339 A N 1.453 124.042 122.820 -0.385 0.000 1.908 339 A HA -0.206 4.100 4.320 -0.023 0.000 0.218 339 A C 1.926 179.162 177.584 -0.579 0.000 1.181 339 A CA 1.636 53.423 52.037 -0.417 0.000 0.627 339 A CB -0.520 18.188 19.000 -0.486 0.000 0.818 339 A HN 0.269 nan 8.150 nan 0.000 0.445 340 N N -0.461 117.922 118.700 -0.528 0.000 2.354 340 N HA -0.080 4.646 4.740 -0.023 0.000 0.179 340 N C 1.946 177.333 175.510 -0.205 0.000 1.021 340 N CA 1.212 53.946 53.050 -0.527 0.000 0.887 340 N CB -0.183 37.661 38.487 -1.072 0.000 0.974 340 N HN 0.497 nan 8.380 nan 0.000 0.437 341 S N 1.032 116.657 115.700 -0.125 0.000 2.382 341 S HA 0.043 4.499 4.470 -0.023 0.000 0.228 341 S C 1.994 176.504 174.600 -0.150 0.000 1.027 341 S CA 0.517 58.718 58.200 0.001 0.000 0.991 341 S CB -0.078 63.172 63.200 0.085 0.000 0.823 341 S HN 0.206 nan 8.310 nan 0.000 0.469 342 L N 0.869 122.060 121.223 -0.053 0.000 2.109 342 L HA 0.008 4.334 4.340 -0.023 0.000 0.207 342 L C 2.948 179.898 176.870 0.134 0.000 1.086 342 L CA 1.061 55.975 54.840 0.122 0.000 0.760 342 L CB -0.658 41.535 42.059 0.223 0.000 0.910 342 L HN 0.432 nan 8.230 nan 0.000 0.437 343 A N -0.669 122.184 122.820 0.055 0.000 1.940 343 A HA -0.235 4.071 4.320 -0.023 0.000 0.219 343 A C 2.312 179.960 177.584 0.107 0.000 1.176 343 A CA 2.325 54.419 52.037 0.095 0.000 0.631 343 A CB -0.928 18.067 19.000 -0.010 0.000 0.814 343 A HN 0.355 nan 8.150 nan 0.000 0.446 344 T N -1.121 113.455 114.554 0.037 0.000 2.721 344 T HA -0.197 4.139 4.350 -0.023 0.000 0.268 344 T C 1.521 176.243 174.700 0.036 0.000 1.038 344 T CA 2.048 64.145 62.100 -0.004 0.000 1.145 344 T CB -0.433 68.328 68.868 -0.179 0.000 0.858 344 T HN 0.613 nan 8.240 nan 0.000 0.459 345 Y N 0.202 120.588 120.300 0.143 0.000 2.519 345 Y HA 0.333 4.868 4.550 -0.025 0.000 0.287 345 Y C 1.993 177.957 175.900 0.106 0.000 1.128 345 Y CA -0.291 57.877 58.100 0.113 0.000 1.282 345 Y CB -0.485 38.035 38.460 0.101 0.000 1.027 345 Y HN 0.315 nan 8.280 nan 0.000 0.551 346 G N 0.474 109.426 108.800 0.254 0.000 2.182 346 G HA2 -0.247 3.699 3.960 -0.023 0.000 0.248 346 G HA3 -0.247 3.699 3.960 -0.023 0.000 0.248 346 G C 0.648 175.656 174.900 0.181 0.000 1.042 346 G CA 0.318 45.535 45.100 0.195 0.000 0.775 346 G HN 0.261 nan 8.290 nan 0.000 0.501 347 K N -0.758 119.776 120.400 0.223 0.000 2.564 347 K HA 0.171 4.477 4.320 -0.023 0.000 0.201 347 K C -0.093 176.620 176.600 0.189 0.000 1.086 347 K CA -0.634 55.763 56.287 0.183 0.000 1.062 347 K CB 0.705 33.323 32.500 0.197 0.000 0.849 347 K HN 0.452 nan 8.250 nan 0.000 0.529 348 Y N 3.262 123.605 120.300 0.072 0.000 2.452 348 Y HA 0.104 4.640 4.550 -0.024 0.000 0.348 348 Y C 1.116 177.033 175.900 0.027 0.000 0.985 348 Y CA -0.225 57.897 58.100 0.037 0.000 1.214 348 Y CB 0.615 39.085 38.460 0.017 0.000 1.136 348 Y HN -0.166 nan 8.280 nan 0.000 0.523 349 K N 3.876 124.027 120.400 -0.416 0.000 2.021 349 K HA 0.153 4.459 4.320 -0.023 0.000 0.205 349 K C 1.599 177.860 176.600 -0.565 0.000 1.047 349 K CA 1.165 57.242 56.287 -0.349 0.000 0.943 349 K CB -0.423 31.950 32.500 -0.212 0.000 0.725 349 K HN 1.021 nan 8.250 nan 0.000 0.439 350 G N 0.471 108.717 108.800 -0.924 0.000 3.642 350 G HA2 -0.163 3.783 3.960 -0.023 0.000 0.205 350 G HA3 -0.163 3.783 3.960 -0.023 0.000 0.205 350 G C 0.428 175.156 174.900 -0.285 0.000 1.526 350 G CA 0.386 45.036 45.100 -0.749 0.000 1.097 350 G HN 0.821 nan 8.290 nan 0.000 0.596 358 G N 0.003 108.812 108.800 0.014 0.000 2.559 358 G HA2 0.421 4.367 3.960 -0.023 0.000 0.216 358 G HA3 0.421 4.367 3.960 -0.023 0.000 0.216 358 G C 0.850 175.763 174.900 0.022 0.000 1.126 358 G CA 1.338 46.450 45.100 0.019 0.000 0.778 358 G HN 1.938 nan 8.290 nan 0.000 0.543 359 A N 0.319 123.149 122.820 0.016 0.000 2.537 359 A HA 0.541 4.847 4.320 -0.023 0.000 0.260 359 A C 0.262 177.865 177.584 0.031 0.000 1.082 359 A CA 0.394 52.441 52.037 0.018 0.000 0.765 359 A CB 0.068 19.074 19.000 0.011 0.000 1.019 359 A HN 0.227 nan 8.150 nan 0.000 0.507 360 S N 0.900 116.627 115.700 0.046 0.000 2.537 360 S HA 0.509 4.965 4.470 -0.023 0.000 0.270 360 S C -1.219 173.431 174.600 0.083 0.000 1.142 360 S CA -0.561 57.680 58.200 0.069 0.000 0.870 360 S CB 1.388 64.656 63.200 0.113 0.000 1.112 360 S HN 0.851 nan 8.310 nan 0.000 0.466 361 L N 3.336 124.602 121.223 0.072 0.000 2.264 361 L HA 0.598 4.924 4.340 -0.023 0.000 0.289 361 L C -1.044 175.891 176.870 0.107 0.000 1.044 361 L CA -0.110 54.778 54.840 0.081 0.000 0.807 361 L CB 0.254 42.338 42.059 0.042 0.000 1.192 361 L HN 0.723 nan 8.230 nan 0.000 0.425 362 Y N 3.070 123.368 120.300 -0.003 0.000 2.458 362 Y HA 0.466 5.002 4.550 -0.023 0.000 0.322 362 Y C 0.630 176.528 175.900 -0.003 0.000 1.259 362 Y CA -0.080 58.018 58.100 -0.003 0.000 1.302 362 Y CB 1.463 39.921 38.460 -0.003 0.000 1.314 362 Y HN 0.743 nan 8.280 nan 0.000 0.509 363 E N 0.409 120.437 120.200 -0.286 0.000 3.868 363 E HA 0.275 4.611 4.350 -0.023 0.000 0.331 363 E C 0.196 176.812 176.600 0.027 0.000 0.699 363 E CA 0.337 56.661 56.400 -0.126 0.000 1.672 363 E CB 0.315 29.894 29.700 -0.203 0.000 2.271 363 E HN 0.564 nan 8.360 nan 0.000 0.482 364 K N -0.817 119.571 120.400 -0.020 0.000 2.873 364 K HA 0.280 4.586 4.320 -0.023 0.000 0.241 364 K C 0.834 177.460 176.600 0.044 0.000 1.985 364 K CA -0.441 55.867 56.287 0.036 0.000 1.171 364 K CB -0.048 32.454 32.500 0.004 0.000 2.288 364 K HN 0.013 nan 8.250 nan 0.000 0.422 365 K N 0.000 120.406 120.400 0.010 0.000 2.780 365 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 365 K CA 0.000 56.295 56.287 0.014 0.000 0.838 365 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543