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 3ncz_1_A DATA FIRST_RESID 4 DATA SEQUENCE HMSFETRFEK MDNLLRDPKS EVNSDCLLDG LDALVYDLDF PALRKNKNID DATA SEQUENCE NFLSRYKDTI NKIRDLRMKA EDYEVVKVIG RGAFGEVQLV RHKSTRKVYA DATA SEQUENCE MKLLSKFEMI KRSDSAFFWE ERDIMAFANS PWVVQLFYAF QDDRYLYMVM DATA SEQUENCE EYMPGGDLVN LMSNYDVPEK WARFYTAEVV LALDAIHSMG FIHRDVKPDN DATA SEQUENCE MLLDKSGHLK LADFGTCMKM NKEGMVRCDT AVGTPDYISP EVLKSQGGDG DATA SEQUENCE YYGRECDWWS VGVFLYEMLV GDTPFYADSL VGTYSKIMNH KNSLTFPDDN DATA SEQUENCE DISKEAKNLI CAFLTDREVR LGRNGVEEIK RHLFFKNDQW AWETLRDTVA DATA SEQUENCE PVVPDLSSDI DTSNFDDLEE DKGEEETFPI PKAFVGNQLP FVGFTYYSN 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.352 175.328 0.040 0.000 0.993 4 H CA 0.000 56.078 56.048 0.050 0.000 1.023 4 H CB 0.000 29.782 29.762 0.034 0.000 1.292 5 M N 3.436 123.002 119.600 -0.056 0.000 2.027 5 M HA 0.540 5.010 4.480 -0.016 0.000 0.329 5 M C -0.632 175.721 176.300 0.088 0.000 0.971 5 M CA -0.191 55.169 55.300 0.099 0.000 0.933 5 M CB 1.275 33.914 32.600 0.066 0.000 1.392 5 M HN 0.251 nan 8.290 nan 0.000 0.394 6 S N 0.985 116.765 115.700 0.134 0.000 3.972 6 S HA 0.406 4.866 4.470 -0.016 0.000 0.190 6 S C 0.791 175.539 174.600 0.246 0.000 1.204 6 S CA -0.461 57.860 58.200 0.202 0.000 1.285 6 S CB -0.545 62.780 63.200 0.208 0.000 1.849 6 S HN 0.804 nan 8.310 nan 0.000 0.762 7 F N 2.538 122.545 119.950 0.095 0.000 2.065 7 F HA -0.402 4.115 4.527 -0.017 0.000 0.286 7 F C 2.165 178.070 175.800 0.174 0.000 1.072 7 F CA 2.485 60.555 58.000 0.116 0.000 1.288 7 F CB -0.119 38.948 39.000 0.112 0.000 0.963 7 F HN 0.463 nan 8.300 nan 0.000 0.496 8 E N -0.644 119.540 120.200 -0.026 0.000 2.051 8 E HA -0.253 4.087 4.350 -0.016 0.000 0.192 8 E C 2.177 178.794 176.600 0.028 0.000 0.991 8 E CA 1.960 58.283 56.400 -0.129 0.000 0.799 8 E CB -0.354 29.271 29.700 -0.124 0.000 0.748 8 E HN 0.631 nan 8.360 nan 0.000 0.449 9 T N 0.088 114.678 114.554 0.061 0.000 2.746 9 T HA -0.180 4.160 4.350 -0.016 0.000 0.267 9 T C 1.881 176.632 174.700 0.086 0.000 1.039 9 T CA 0.901 63.039 62.100 0.064 0.000 1.142 9 T CB -0.147 68.753 68.868 0.053 0.000 0.866 9 T HN 0.017 nan 8.240 nan 0.000 0.444 10 R N -0.319 120.251 120.500 0.116 0.000 2.113 10 R HA -0.091 4.240 4.340 -0.016 0.000 0.244 10 R C 2.186 178.505 176.300 0.032 0.000 1.142 10 R CA 1.798 57.948 56.100 0.082 0.000 0.953 10 R CB -0.958 29.420 30.300 0.129 0.000 0.860 10 R HN 0.466 nan 8.270 nan 0.000 0.438 11 F N 1.603 121.560 119.950 0.011 0.000 2.365 11 F HA -0.094 4.422 4.527 -0.017 0.000 0.300 11 F C 2.118 177.906 175.800 -0.020 0.000 1.090 11 F CA 1.106 59.093 58.000 -0.022 0.000 1.408 11 F CB 0.045 38.973 39.000 -0.120 0.000 1.060 11 F HN 0.003 nan 8.300 nan 0.000 0.534 12 E N -0.212 120.079 120.200 0.151 0.000 2.502 12 E HA -0.036 4.304 4.350 -0.016 0.000 0.194 12 E C 2.045 178.683 176.600 0.063 0.000 1.062 12 E CA 0.823 57.275 56.400 0.087 0.000 0.867 12 E CB -0.189 29.541 29.700 0.050 0.000 0.888 12 E HN 0.538 nan 8.360 nan 0.000 0.510 13 K N 0.239 120.674 120.400 0.057 0.000 2.344 13 K HA 0.177 4.487 4.320 -0.016 0.000 0.200 13 K C 1.866 178.483 176.600 0.029 0.000 1.132 13 K CA 0.102 56.409 56.287 0.033 0.000 0.935 13 K CB -0.212 32.300 32.500 0.020 0.000 1.089 13 K HN -0.144 nan 8.250 nan 0.000 0.496 14 M N 2.279 121.885 119.600 0.010 0.000 2.399 14 M HA -0.175 4.296 4.480 -0.016 0.000 0.263 14 M C 2.016 178.355 176.300 0.065 0.000 1.067 14 M CA 2.501 57.794 55.300 -0.013 0.000 1.084 14 M CB -1.060 31.440 32.600 -0.166 0.000 1.252 14 M HN 0.581 nan 8.290 nan 0.000 0.454 15 D N -0.127 120.363 120.400 0.149 0.000 2.239 15 D HA -0.208 4.422 4.640 -0.016 0.000 0.202 15 D C 1.483 177.838 176.300 0.091 0.000 0.993 15 D CA 1.793 55.881 54.000 0.146 0.000 0.874 15 D CB -0.299 40.597 40.800 0.160 0.000 0.922 15 D HN 0.572 nan 8.370 nan 0.000 0.464 16 N N -0.299 118.444 118.700 0.072 0.000 2.080 16 N HA -0.126 4.604 4.740 -0.016 0.000 0.189 16 N C 1.835 177.373 175.510 0.047 0.000 1.036 16 N CA 1.238 54.319 53.050 0.052 0.000 0.846 16 N CB -0.507 38.004 38.487 0.039 0.000 1.015 16 N HN 0.247 nan 8.380 nan 0.000 0.423 17 L N -0.433 120.814 121.223 0.039 0.000 2.447 17 L HA -0.104 4.226 4.340 -0.016 0.000 0.225 17 L C 1.285 178.184 176.870 0.048 0.000 1.148 17 L CA 0.401 55.261 54.840 0.034 0.000 0.808 17 L CB -0.216 41.856 42.059 0.021 0.000 0.928 17 L HN 0.301 nan 8.230 nan 0.000 0.448 18 L N -1.040 120.220 121.223 0.061 0.000 2.316 18 L HA 0.052 4.382 4.340 -0.016 0.000 0.207 18 L C 3.056 179.976 176.870 0.082 0.000 1.070 18 L CA 1.299 56.184 54.840 0.074 0.000 0.820 18 L CB -0.984 41.124 42.059 0.081 0.000 0.992 18 L HN 0.056 nan 8.230 nan 0.000 0.466 19 R N -0.516 120.031 120.500 0.078 0.000 2.073 19 R HA -0.039 4.291 4.340 -0.016 0.000 0.229 19 R C 0.870 177.221 176.300 0.085 0.000 1.120 19 R CA 1.239 57.388 56.100 0.082 0.000 0.967 19 R CB -1.386 28.957 30.300 0.071 0.000 0.862 19 R HN 0.249 nan 8.270 nan 0.000 0.436 20 D N 0.669 121.109 120.400 0.067 0.000 2.383 20 D HA 0.070 4.701 4.640 -0.016 0.000 0.275 20 D C -1.638 174.705 176.300 0.071 0.000 1.344 20 D CA -1.893 52.138 54.000 0.052 0.000 0.984 20 D CB 1.455 42.270 40.800 0.025 0.000 1.104 20 D HN 0.164 nan 8.370 nan 0.000 0.524 21 P HA -0.104 nan 4.420 nan 0.000 0.220 21 P C 0.762 178.129 177.300 0.112 0.000 1.148 21 P CA 1.022 64.239 63.100 0.196 0.000 0.803 21 P CB 0.282 32.179 31.700 0.329 0.000 0.782 22 K N -0.739 119.625 120.400 -0.060 0.000 2.459 22 K HA 0.097 4.408 4.320 -0.016 0.000 0.193 22 K C 0.837 177.415 176.600 -0.037 0.000 1.030 22 K CA 0.063 56.266 56.287 -0.139 0.000 1.026 22 K CB -0.082 32.237 32.500 -0.300 0.000 0.809 22 K HN 0.032 nan 8.250 nan 0.000 0.504 23 S N 1.762 117.464 115.700 0.004 0.000 2.531 23 S HA -0.004 4.457 4.470 -0.016 0.000 0.279 23 S C 1.065 175.688 174.600 0.038 0.000 1.305 23 S CA -0.461 57.747 58.200 0.013 0.000 1.058 23 S CB 0.638 63.853 63.200 0.025 0.000 0.899 23 S HN 0.132 nan 8.310 nan 0.000 0.493 24 E N 2.898 123.103 120.200 0.009 0.000 2.396 24 E HA -0.097 4.244 4.350 -0.016 0.000 0.200 24 E C 1.287 177.916 176.600 0.048 0.000 1.023 24 E CA 0.957 57.363 56.400 0.011 0.000 0.857 24 E CB -0.281 29.381 29.700 -0.063 0.000 0.775 24 E HN 0.646 nan 8.360 nan 0.000 0.525 25 V N -0.642 119.299 119.914 0.045 0.000 2.915 25 V HA 0.227 4.338 4.120 -0.016 0.000 0.364 25 V C 0.081 176.216 176.094 0.068 0.000 1.354 25 V CA -0.978 61.355 62.300 0.056 0.000 1.213 25 V CB -0.612 31.232 31.823 0.035 0.000 1.268 25 V HN -0.090 nan 8.190 nan 0.000 0.557 26 N N 1.630 120.381 118.700 0.084 0.000 2.345 26 N HA -0.067 4.664 4.740 -0.016 0.000 0.243 26 N C 1.660 177.228 175.510 0.097 0.000 1.246 26 N CA 1.356 54.464 53.050 0.096 0.000 0.863 26 N CB 1.511 40.071 38.487 0.122 0.000 1.096 26 N HN 0.459 nan 8.380 nan 0.000 0.446 27 S N 2.403 118.162 115.700 0.098 0.000 2.408 27 S HA -0.303 4.157 4.470 -0.016 0.000 0.241 27 S C 1.196 175.859 174.600 0.105 0.000 1.080 27 S CA 2.064 60.325 58.200 0.101 0.000 1.109 27 S CB -0.616 62.650 63.200 0.110 0.000 0.966 27 S HN 0.717 nan 8.310 nan 0.000 0.449 28 D N 0.478 120.936 120.400 0.096 0.000 2.116 28 D HA -0.113 4.517 4.640 -0.016 0.000 0.193 28 D C 2.240 178.595 176.300 0.092 0.000 0.998 28 D CA 1.543 55.583 54.000 0.068 0.000 0.836 28 D CB -0.935 39.831 40.800 -0.056 0.000 0.951 28 D HN 0.516 nan 8.370 nan 0.000 0.449 29 C N 0.634 119.999 119.300 0.108 0.000 2.401 29 C HA -0.147 4.303 4.460 -0.016 0.000 0.276 29 C C 2.954 178.018 174.990 0.123 0.000 1.233 29 C CA 0.374 59.474 59.018 0.137 0.000 1.753 29 C CB -1.133 26.689 27.740 0.137 0.000 2.029 29 C HN 0.377 nan 8.230 nan 0.000 0.478 30 L N -0.184 121.101 121.223 0.103 0.000 2.027 30 L HA -0.158 4.173 4.340 -0.016 0.000 0.206 30 L C 2.571 179.498 176.870 0.096 0.000 1.074 30 L CA 1.359 56.253 54.840 0.090 0.000 0.745 30 L CB -0.797 41.310 42.059 0.080 0.000 0.898 30 L HN 0.369 nan 8.230 nan 0.000 0.433 31 L N -0.187 121.101 121.223 0.107 0.000 2.079 31 L HA -0.271 4.060 4.340 -0.016 0.000 0.210 31 L C 2.212 179.157 176.870 0.125 0.000 1.081 31 L CA 1.190 56.099 54.840 0.115 0.000 0.752 31 L CB -0.481 41.658 42.059 0.133 0.000 0.896 31 L HN 0.296 nan 8.230 nan 0.000 0.433 32 D N -0.387 120.098 120.400 0.141 0.000 2.144 32 D HA -0.126 4.505 4.640 -0.016 0.000 0.199 32 D C 2.037 178.433 176.300 0.160 0.000 0.984 32 D CA 1.310 55.412 54.000 0.170 0.000 0.834 32 D CB -0.175 40.740 40.800 0.193 0.000 0.955 32 D HN 0.320 nan 8.370 nan 0.000 0.465 33 G N 0.525 109.403 108.800 0.129 0.000 2.414 33 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.215 33 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.215 33 G C 1.609 176.558 174.900 0.081 0.000 1.188 33 G CA 0.629 45.791 45.100 0.104 0.000 0.783 33 G HN 0.282 nan 8.290 nan 0.000 0.537 34 L N 0.757 122.019 121.223 0.065 0.000 2.012 34 L HA -0.049 4.282 4.340 -0.016 0.000 0.210 34 L C 2.332 179.231 176.870 0.048 0.000 1.073 34 L CA 2.475 57.338 54.840 0.039 0.000 0.748 34 L CB -0.495 41.568 42.059 0.007 0.000 0.891 34 L HN 0.209 nan 8.230 nan 0.000 0.431 35 D N -0.458 119.981 120.400 0.065 0.000 2.108 35 D HA -0.247 4.383 4.640 -0.016 0.000 0.190 35 D C 2.131 178.469 176.300 0.062 0.000 0.995 35 D CA 1.796 55.817 54.000 0.035 0.000 0.834 35 D CB -0.309 40.566 40.800 0.126 0.000 0.967 35 D HN 0.437 nan 8.370 nan 0.000 0.446 36 A N 0.681 123.614 122.820 0.189 0.000 1.863 36 A HA -0.249 4.061 4.320 -0.016 0.000 0.218 36 A C 2.297 179.987 177.584 0.178 0.000 1.233 36 A CA 2.408 54.594 52.037 0.248 0.000 0.655 36 A CB -1.406 17.713 19.000 0.198 0.000 0.839 36 A HN 0.412 nan 8.150 nan 0.000 0.454 37 L N -0.120 121.170 121.223 0.111 0.000 2.030 37 L HA -0.225 4.105 4.340 -0.016 0.000 0.222 37 L C 2.506 179.413 176.870 0.062 0.000 1.082 37 L CA 2.494 57.373 54.840 0.065 0.000 0.785 37 L CB -0.976 41.057 42.059 -0.045 0.000 0.895 37 L HN 0.214 nan 8.230 nan 0.000 0.439 38 V N -1.239 118.709 119.914 0.056 0.000 2.324 38 V HA -0.358 3.753 4.120 -0.016 0.000 0.250 38 V C 2.267 178.314 176.094 -0.078 0.000 1.060 38 V CA 1.998 64.308 62.300 0.017 0.000 1.042 38 V CB -0.768 30.996 31.823 -0.098 0.000 0.650 38 V HN 0.445 nan 8.190 nan 0.000 0.450 39 Y N 0.542 120.833 120.300 -0.015 0.000 2.060 39 Y HA -0.200 4.341 4.550 -0.015 0.000 0.276 39 Y C 2.520 178.286 175.900 -0.222 0.000 1.127 39 Y CA 1.556 59.599 58.100 -0.096 0.000 1.104 39 Y CB -0.816 37.635 38.460 -0.015 0.000 0.983 39 Y HN 0.264 nan 8.280 nan 0.000 0.483 40 D N -0.190 120.253 120.400 0.073 0.000 2.411 40 D HA -0.124 4.506 4.640 -0.016 0.000 0.226 40 D C 1.865 178.168 176.300 0.005 0.000 0.988 40 D CA 0.819 54.804 54.000 -0.026 0.000 0.938 40 D CB 0.035 40.767 40.800 -0.113 0.000 0.883 40 D HN 0.351 nan 8.370 nan 0.000 0.525 41 L N -0.260 120.933 121.223 -0.049 0.000 2.467 41 L HA 0.030 4.361 4.340 -0.016 0.000 0.213 41 L C 0.764 177.554 176.870 -0.134 0.000 1.053 41 L CA 0.054 54.897 54.840 0.004 0.000 0.847 41 L CB 0.431 42.509 42.059 0.032 0.000 1.075 41 L HN -0.230 nan 8.230 nan 0.000 0.479 42 D N 0.810 121.016 120.400 -0.324 0.000 2.600 42 D HA 0.094 4.724 4.640 -0.016 0.000 0.226 42 D C -1.084 174.956 176.300 -0.432 0.000 1.119 42 D CA 0.254 54.092 54.000 -0.271 0.000 1.051 42 D CB -0.399 40.289 40.800 -0.187 0.000 1.106 42 D HN -0.202 nan 8.370 nan 0.000 0.491 43 F N 1.306 121.305 119.950 0.081 0.000 2.578 43 F HA 0.332 4.850 4.527 -0.015 0.000 0.311 43 F C -1.378 174.455 175.800 0.055 0.000 1.094 43 F CA -2.506 55.531 58.000 0.062 0.000 0.923 43 F CB 1.616 40.645 39.000 0.048 0.000 1.230 43 F HN -0.039 nan 8.300 nan 0.000 0.450 44 P HA -0.294 nan 4.420 nan 0.000 0.214 44 P C 1.458 178.832 177.300 0.124 0.000 1.172 44 P CA 3.100 66.289 63.100 0.147 0.000 0.925 44 P CB 0.094 31.862 31.700 0.113 0.000 0.793 45 A N -0.721 122.170 122.820 0.118 0.000 1.892 45 A HA -0.211 4.099 4.320 -0.016 0.000 0.218 45 A C 2.267 179.911 177.584 0.101 0.000 1.188 45 A CA 2.098 54.187 52.037 0.088 0.000 0.631 45 A CB -1.736 17.304 19.000 0.066 0.000 0.822 45 A HN 0.144 nan 8.150 nan 0.000 0.447 46 L N -1.774 119.535 121.223 0.144 0.000 2.056 46 L HA -0.113 4.217 4.340 -0.016 0.000 0.207 46 L C 2.665 179.596 176.870 0.101 0.000 1.078 46 L CA 1.455 56.376 54.840 0.134 0.000 0.749 46 L CB -0.739 41.434 42.059 0.189 0.000 0.901 46 L HN 0.297 nan 8.230 nan 0.000 0.433 47 R N 1.033 121.597 120.500 0.108 0.000 2.211 47 R HA -0.140 4.190 4.340 -0.016 0.000 0.240 47 R C 1.887 178.228 176.300 0.068 0.000 1.144 47 R CA 1.043 57.195 56.100 0.086 0.000 0.992 47 R CB -0.156 30.197 30.300 0.087 0.000 0.869 47 R HN 0.396 nan 8.270 nan 0.000 0.462 48 K N 0.488 120.926 120.400 0.064 0.000 2.574 48 K HA -0.054 4.256 4.320 -0.016 0.000 0.193 48 K C 0.417 177.041 176.600 0.041 0.000 1.035 48 K CA 0.170 56.487 56.287 0.049 0.000 0.982 48 K CB -0.147 32.380 32.500 0.045 0.000 0.795 48 K HN 0.101 nan 8.250 nan 0.000 0.491 49 N N 1.670 120.395 118.700 0.043 0.000 2.457 49 N HA 0.001 4.731 4.740 -0.016 0.000 0.250 49 N C 0.589 176.119 175.510 0.033 0.000 0.982 49 N CA 0.056 53.124 53.050 0.030 0.000 0.941 49 N CB 1.455 39.955 38.487 0.021 0.000 1.120 49 N HN -0.079 nan 8.380 nan 0.000 0.505 50 K N 4.464 124.881 120.400 0.028 0.000 2.071 50 K HA -0.264 4.047 4.320 -0.016 0.000 0.217 50 K C 1.063 177.689 176.600 0.043 0.000 1.054 50 K CA 2.143 58.450 56.287 0.033 0.000 0.937 50 K CB 0.069 32.583 32.500 0.024 0.000 0.719 50 K HN 0.530 nan 8.250 nan 0.000 0.454 51 N N 0.692 119.411 118.700 0.031 0.000 2.043 51 N HA -0.168 4.562 4.740 -0.016 0.000 0.193 51 N C 1.956 177.506 175.510 0.066 0.000 1.037 51 N CA 1.918 54.990 53.050 0.037 0.000 0.851 51 N CB -0.463 38.022 38.487 -0.004 0.000 1.027 51 N HN 0.296 nan 8.380 nan 0.000 0.422 52 I N 1.209 121.800 120.570 0.035 0.000 2.076 52 I HA -0.289 3.872 4.170 -0.016 0.000 0.237 52 I C 2.136 178.335 176.117 0.137 0.000 1.059 52 I CA 1.506 62.840 61.300 0.057 0.000 1.317 52 I CB -0.466 37.553 38.000 0.031 0.000 1.037 52 I HN 0.047 nan 8.210 nan 0.000 0.398 53 D N 1.111 121.570 120.400 0.099 0.000 2.126 53 D HA -0.209 4.422 4.640 -0.016 0.000 0.190 53 D C 1.862 178.229 176.300 0.111 0.000 1.001 53 D CA 1.661 55.719 54.000 0.096 0.000 0.841 53 D CB -0.319 40.521 40.800 0.066 0.000 0.949 53 D HN 0.218 nan 8.370 nan 0.000 0.446 54 N N -0.450 118.315 118.700 0.108 0.000 2.069 54 N HA -0.161 4.569 4.740 -0.016 0.000 0.191 54 N C 1.660 177.257 175.510 0.145 0.000 1.031 54 N CA 0.621 53.731 53.050 0.101 0.000 0.852 54 N CB -0.746 37.794 38.487 0.088 0.000 1.018 54 N HN 0.264 nan 8.380 nan 0.000 0.423 55 F N 1.420 121.403 119.950 0.056 0.000 2.011 55 F HA -0.136 4.383 4.527 -0.013 0.000 0.296 55 F C 1.969 177.843 175.800 0.122 0.000 1.144 55 F CA 1.391 59.450 58.000 0.099 0.000 1.185 55 F CB -0.537 38.489 39.000 0.042 0.000 0.961 55 F HN -0.032 nan 8.300 nan 0.000 0.485 56 L N -0.361 121.050 121.223 0.315 0.000 2.447 56 L HA -0.217 4.113 4.340 -0.016 0.000 0.225 56 L C 2.219 179.107 176.870 0.028 0.000 1.148 56 L CA 1.097 56.029 54.840 0.154 0.000 0.808 56 L CB -0.567 41.595 42.059 0.172 0.000 0.928 56 L HN 0.167 nan 8.230 nan 0.000 0.448 57 S N -1.215 114.498 115.700 0.021 0.000 2.478 57 S HA -0.018 4.442 4.470 -0.016 0.000 0.222 57 S C 1.970 176.526 174.600 -0.072 0.000 1.008 57 S CA 0.284 58.475 58.200 -0.014 0.000 0.928 57 S CB 0.138 63.341 63.200 0.005 0.000 0.781 57 S HN 0.362 nan 8.310 nan 0.000 0.518 58 R N -0.328 120.102 120.500 -0.117 0.000 2.140 58 R HA 0.110 4.441 4.340 -0.016 0.000 0.213 58 R C 0.759 176.817 176.300 -0.403 0.000 1.059 58 R CA 0.975 56.933 56.100 -0.235 0.000 1.000 58 R CB -0.050 30.106 30.300 -0.241 0.000 0.910 58 R HN 0.339 nan 8.270 nan 0.000 0.455 59 Y N 0.597 120.675 120.300 -0.370 0.000 2.485 59 Y HA 0.169 4.710 4.550 -0.014 0.000 0.260 59 Y C 1.715 177.493 175.900 -0.204 0.000 1.173 59 Y CA -0.191 57.706 58.100 -0.338 0.000 1.252 59 Y CB 0.436 38.559 38.460 -0.560 0.000 1.123 59 Y HN -0.071 nan 8.280 nan 0.000 0.524 60 K N 1.195 121.556 120.400 -0.064 0.000 1.971 60 K HA -0.204 4.106 4.320 -0.016 0.000 0.221 60 K C 1.117 177.690 176.600 -0.045 0.000 1.050 60 K CA 2.270 58.532 56.287 -0.041 0.000 0.967 60 K CB -0.568 31.908 32.500 -0.039 0.000 0.733 60 K HN 0.351 nan 8.250 nan 0.000 0.445 61 D N 0.100 120.461 120.400 -0.065 0.000 2.156 61 D HA -0.173 4.458 4.640 -0.016 0.000 0.190 61 D C 1.881 178.149 176.300 -0.053 0.000 0.998 61 D CA 2.381 56.345 54.000 -0.059 0.000 0.842 61 D CB -0.584 40.170 40.800 -0.076 0.000 0.974 61 D HN 0.389 nan 8.370 nan 0.000 0.447 62 T N 1.974 116.478 114.554 -0.082 0.000 2.597 62 T HA -0.200 4.140 4.350 -0.016 0.000 0.267 62 T C 2.021 176.726 174.700 0.008 0.000 1.053 62 T CA 0.727 62.794 62.100 -0.054 0.000 1.165 62 T CB -0.351 68.449 68.868 -0.113 0.000 0.863 62 T HN 0.030 nan 8.240 nan 0.000 0.427 63 I N 2.171 122.764 120.570 0.038 0.000 2.264 63 I HA -0.128 4.032 4.170 -0.016 0.000 0.248 63 I C 2.135 178.253 176.117 0.000 0.000 1.111 63 I CA 0.945 62.268 61.300 0.039 0.000 1.382 63 I CB -1.168 36.850 38.000 0.030 0.000 1.060 63 I HN 0.208 nan 8.210 nan 0.000 0.418 64 N N 0.614 119.307 118.700 -0.011 0.000 2.120 64 N HA -0.220 4.510 4.740 -0.016 0.000 0.188 64 N C 1.873 177.382 175.510 -0.001 0.000 1.024 64 N CA 1.078 54.123 53.050 -0.010 0.000 0.852 64 N CB -0.082 38.398 38.487 -0.012 0.000 1.003 64 N HN 0.400 nan 8.380 nan 0.000 0.424 65 K N 0.705 121.103 120.400 -0.004 0.000 1.988 65 K HA -0.190 4.121 4.320 -0.016 0.000 0.221 65 K C 1.997 178.603 176.600 0.009 0.000 1.053 65 K CA 1.517 57.803 56.287 -0.002 0.000 0.959 65 K CB -0.228 32.267 32.500 -0.007 0.000 0.728 65 K HN -0.068 nan 8.250 nan 0.000 0.447 66 I N 1.619 122.203 120.570 0.023 0.000 2.094 66 I HA -0.420 3.740 4.170 -0.016 0.000 0.236 66 I C 2.410 178.552 176.117 0.042 0.000 1.016 66 I CA 1.687 63.011 61.300 0.040 0.000 1.294 66 I CB -0.626 37.411 38.000 0.061 0.000 1.006 66 I HN 0.248 nan 8.210 nan 0.000 0.397 67 R N 0.108 120.634 120.500 0.043 0.000 2.159 67 R HA -0.281 4.049 4.340 -0.016 0.000 0.252 67 R C 2.023 178.347 176.300 0.041 0.000 1.144 67 R CA 2.158 58.292 56.100 0.058 0.000 0.961 67 R CB -1.451 28.879 30.300 0.049 0.000 0.877 67 R HN 0.534 nan 8.270 nan 0.000 0.444 68 D N 0.655 121.067 120.400 0.019 0.000 2.092 68 D HA -0.105 4.525 4.640 -0.016 0.000 0.193 68 D C 2.194 178.482 176.300 -0.020 0.000 0.994 68 D CA 1.134 55.134 54.000 -0.000 0.000 0.828 68 D CB -0.116 40.681 40.800 -0.006 0.000 0.963 68 D HN 0.139 nan 8.370 nan 0.000 0.450 69 L N 0.282 121.493 121.223 -0.020 0.000 1.976 69 L HA -0.098 4.232 4.340 -0.016 0.000 0.209 69 L C 1.604 178.430 176.870 -0.072 0.000 1.071 69 L CA 0.961 55.776 54.840 -0.043 0.000 0.746 69 L CB -0.523 41.518 42.059 -0.030 0.000 0.890 69 L HN -0.028 nan 8.230 nan 0.000 0.432 70 R N 0.134 120.612 120.500 -0.038 0.000 2.905 70 R HA 0.026 4.356 4.340 -0.016 0.000 0.273 70 R C 0.202 176.427 176.300 -0.125 0.000 1.033 70 R CA -0.303 55.765 56.100 -0.053 0.000 1.182 70 R CB 0.136 30.494 30.300 0.098 0.000 1.097 70 R HN 0.108 nan 8.270 nan 0.000 0.504 71 M N 2.733 122.206 119.600 -0.211 0.000 2.268 71 M HA 0.004 4.474 4.480 -0.016 0.000 0.349 71 M C -0.138 175.932 176.300 -0.384 0.000 1.485 71 M CA 0.681 55.730 55.300 -0.419 0.000 1.094 71 M CB 0.239 32.458 32.600 -0.636 0.000 1.843 71 M HN 0.435 nan 8.290 nan 0.000 0.460 72 K N 4.084 124.276 120.400 -0.347 0.000 2.331 72 K HA 0.652 4.962 4.320 -0.016 0.000 0.238 72 K C -0.108 176.363 176.600 -0.214 0.000 1.058 72 K CA -0.377 55.809 56.287 -0.168 0.000 0.871 72 K CB 1.035 33.526 32.500 -0.015 0.000 1.292 72 K HN 0.584 nan 8.250 nan 0.000 0.470 73 A N 0.407 123.180 122.820 -0.078 0.000 2.067 73 A HA -0.051 4.259 4.320 -0.016 0.000 0.217 73 A C 1.617 179.207 177.584 0.009 0.000 1.156 73 A CA 0.889 52.869 52.037 -0.095 0.000 0.683 73 A CB -0.592 18.241 19.000 -0.279 0.000 0.808 73 A HN 0.825 nan 8.150 nan 0.000 0.455 74 E N 0.230 120.420 120.200 -0.016 0.000 2.333 74 E HA -0.183 4.157 4.350 -0.016 0.000 0.198 74 E C 0.480 177.054 176.600 -0.043 0.000 1.007 74 E CA 0.977 57.369 56.400 -0.013 0.000 0.845 74 E CB -0.194 29.496 29.700 -0.016 0.000 0.766 74 E HN 0.519 nan 8.360 nan 0.000 0.507 75 D N -0.666 119.674 120.400 -0.101 0.000 2.378 75 D HA -0.033 4.598 4.640 -0.016 0.000 0.227 75 D C -0.632 175.418 176.300 -0.418 0.000 1.012 75 D CA 0.775 54.610 54.000 -0.275 0.000 0.905 75 D CB 0.067 40.546 40.800 -0.535 0.000 0.895 75 D HN 0.169 nan 8.370 nan 0.000 0.532 76 Y N 0.326 120.553 120.300 -0.122 0.000 2.350 76 Y HA 0.216 4.758 4.550 -0.015 0.000 0.338 76 Y C 0.213 176.103 175.900 -0.016 0.000 0.961 76 Y CA -1.138 56.924 58.100 -0.063 0.000 1.100 76 Y CB 1.420 39.846 38.460 -0.056 0.000 1.179 76 Y HN -0.274 nan 8.280 nan 0.000 0.454 77 E N 2.933 123.198 120.200 0.108 0.000 2.194 77 E HA 0.265 4.606 4.350 -0.016 0.000 0.284 77 E C -1.107 175.546 176.600 0.088 0.000 1.035 77 E CA -0.458 55.985 56.400 0.072 0.000 0.836 77 E CB 1.250 30.968 29.700 0.030 0.000 1.070 77 E HN 0.510 nan 8.360 nan 0.000 0.401 78 V N 7.367 127.323 119.914 0.069 0.000 2.267 78 V HA 0.024 4.134 4.120 -0.016 0.000 0.254 78 V C 0.934 177.044 176.094 0.026 0.000 1.144 78 V CA -0.106 62.227 62.300 0.056 0.000 0.992 78 V CB 0.234 32.091 31.823 0.057 0.000 1.199 78 V HN 0.780 nan 8.190 nan 0.000 0.493 79 V N 4.967 124.886 119.914 0.009 0.000 2.215 79 V HA -0.146 3.965 4.120 -0.016 0.000 0.249 79 V C 1.113 177.202 176.094 -0.008 0.000 1.054 79 V CA 2.359 64.652 62.300 -0.012 0.000 1.012 79 V CB -0.495 31.300 31.823 -0.046 0.000 0.639 79 V HN 0.891 nan 8.190 nan 0.000 0.448 80 K N -1.475 118.914 120.400 -0.019 0.000 2.557 80 K HA 0.423 4.734 4.320 -0.016 0.000 0.261 80 K C -1.597 174.987 176.600 -0.026 0.000 0.932 80 K CA -0.656 55.623 56.287 -0.012 0.000 0.829 80 K CB 2.396 34.892 32.500 -0.006 0.000 1.358 80 K HN -0.063 nan 8.250 nan 0.000 0.430 81 V N 5.968 125.875 119.914 -0.012 0.000 2.479 81 V HA 0.093 4.204 4.120 -0.016 0.000 0.281 81 V C 1.078 177.143 176.094 -0.048 0.000 1.031 81 V CA 0.205 62.492 62.300 -0.022 0.000 1.038 81 V CB 0.531 32.354 31.823 -0.000 0.000 0.981 81 V HN 0.716 nan 8.190 nan 0.000 0.478 82 I N 2.574 123.073 120.570 -0.119 0.000 4.025 82 I HA 0.687 4.847 4.170 -0.016 0.000 0.336 82 I C 0.540 176.583 176.117 -0.124 0.000 1.390 82 I CA 0.103 61.270 61.300 -0.221 0.000 1.099 82 I CB 0.501 38.061 38.000 -0.732 0.000 1.049 82 I HN 0.614 nan 8.210 nan 0.000 0.394 83 G N 1.502 110.269 108.800 -0.055 0.000 2.466 83 G HA2 0.524 4.474 3.960 -0.016 0.000 0.291 83 G HA3 0.524 4.474 3.960 -0.016 0.000 0.291 83 G C -1.854 173.036 174.900 -0.017 0.000 1.460 83 G CA -0.994 44.100 45.100 -0.010 0.000 0.791 83 G HN 0.260 nan 8.290 nan 0.000 0.505 84 R N 0.209 120.697 120.500 -0.020 0.000 2.512 84 R HA 0.582 4.912 4.340 -0.016 0.000 0.291 84 R C 0.300 176.560 176.300 -0.067 0.000 1.097 84 R CA -0.056 56.019 56.100 -0.043 0.000 0.940 84 R CB 1.164 31.439 30.300 -0.041 0.000 1.198 84 R HN 1.026 nan 8.270 nan 0.000 0.429 85 G N 1.004 109.753 108.800 -0.085 0.000 2.543 85 G HA2 0.451 4.401 3.960 -0.016 0.000 0.267 85 G HA3 0.451 4.401 3.960 -0.016 0.000 0.267 85 G C 0.588 175.356 174.900 -0.219 0.000 1.406 85 G CA 0.055 45.075 45.100 -0.133 0.000 1.048 85 G HN 0.640 nan 8.290 nan 0.000 0.548 86 A N -1.291 121.295 122.820 -0.390 0.000 1.930 86 A HA 0.252 4.562 4.320 -0.016 0.000 0.215 86 A C 1.608 178.856 177.584 -0.560 0.000 1.176 86 A CA 1.055 52.731 52.037 -0.602 0.000 0.632 86 A CB -0.261 18.122 19.000 -1.028 0.000 0.819 86 A HN 0.401 nan 8.150 nan 0.000 0.445 87 F N -0.845 119.032 119.950 -0.121 0.000 2.664 87 F HA 0.489 5.006 4.527 -0.016 0.000 0.303 87 F C 1.142 176.787 175.800 -0.258 0.000 1.092 87 F CA 0.077 57.981 58.000 -0.160 0.000 1.305 87 F CB 0.240 39.189 39.000 -0.085 0.000 1.054 87 F HN 0.350 nan 8.300 nan 0.000 0.565 88 G N -0.035 108.702 108.800 -0.105 0.000 2.320 88 G HA2 0.296 4.247 3.960 -0.016 0.000 0.297 88 G HA3 0.296 4.247 3.960 -0.016 0.000 0.297 88 G C -1.503 173.333 174.900 -0.107 0.000 1.344 88 G CA -1.094 43.897 45.100 -0.182 0.000 0.851 88 G HN 0.035 nan 8.290 nan 0.000 0.567 89 E N -1.077 119.077 120.200 -0.077 0.000 2.280 89 E HA 0.641 4.982 4.350 -0.016 0.000 0.264 89 E C -0.903 175.688 176.600 -0.015 0.000 1.064 89 E CA -0.901 55.478 56.400 -0.034 0.000 0.900 89 E CB 2.453 32.147 29.700 -0.009 0.000 1.123 89 E HN 0.289 nan 8.360 nan 0.000 0.418 90 V N 2.024 121.929 119.914 -0.014 0.000 2.350 90 V HA 0.163 4.273 4.120 -0.016 0.000 0.285 90 V C -0.334 175.746 176.094 -0.024 0.000 1.014 90 V CA -0.614 61.681 62.300 -0.008 0.000 0.831 90 V CB 0.938 32.755 31.823 -0.011 0.000 1.000 90 V HN 0.681 nan 8.190 nan 0.000 0.433 91 Q N 4.594 124.392 119.800 -0.003 0.000 2.353 91 Q HA 0.681 5.012 4.340 -0.016 0.000 0.268 91 Q C -1.034 174.959 176.000 -0.012 0.000 1.045 91 Q CA -1.033 54.762 55.803 -0.014 0.000 0.811 91 Q CB 2.804 31.553 28.738 0.017 0.000 1.305 91 Q HN 0.542 nan 8.270 nan 0.000 0.447 92 L N 3.497 124.684 121.223 -0.061 0.000 2.456 92 L HA 0.393 4.723 4.340 -0.016 0.000 0.272 92 L C -0.721 176.130 176.870 -0.032 0.000 1.189 92 L CA 0.368 55.152 54.840 -0.094 0.000 0.846 92 L CB 1.213 43.142 42.059 -0.217 0.000 1.111 92 L HN 0.641 nan 8.230 nan 0.000 0.475 93 V N 2.865 122.784 119.914 0.008 0.000 3.178 93 V HA 0.697 4.807 4.120 -0.016 0.000 0.302 93 V C -0.957 175.201 176.094 0.107 0.000 1.262 93 V CA -1.044 61.318 62.300 0.103 0.000 1.030 93 V CB 1.915 33.873 31.823 0.225 0.000 1.074 93 V HN 0.977 nan 8.190 nan 0.000 0.438 94 R N 1.294 121.861 120.500 0.111 0.000 2.575 94 R HA 0.433 4.764 4.340 -0.016 0.000 0.293 94 R C -1.252 175.095 176.300 0.078 0.000 0.983 94 R CA -0.730 55.404 56.100 0.056 0.000 0.887 94 R CB 1.364 31.649 30.300 -0.025 0.000 1.184 94 R HN 1.116 nan 8.270 nan 0.000 0.445 95 H N 4.003 123.010 119.070 -0.105 0.000 2.975 95 H HA 0.048 4.593 4.556 -0.017 0.000 0.303 95 H C 0.344 175.526 175.328 -0.244 0.000 1.023 95 H CA 0.845 56.696 56.048 -0.329 0.000 1.473 95 H CB 0.952 30.542 29.762 -0.288 0.000 1.498 95 H HN 0.606 nan 8.280 nan 0.000 0.549 96 K N 2.439 122.893 120.400 0.091 0.000 2.009 96 K HA -0.179 4.131 4.320 -0.016 0.000 0.210 96 K C 2.176 178.665 176.600 -0.185 0.000 1.049 96 K CA 1.699 57.956 56.287 -0.050 0.000 0.929 96 K CB -0.019 32.457 32.500 -0.039 0.000 0.714 96 K HN 0.518 nan 8.250 nan 0.000 0.440 97 S N -0.003 115.482 115.700 -0.358 0.000 2.383 97 S HA -0.099 4.362 4.470 -0.016 0.000 0.227 97 S C 1.654 175.975 174.600 -0.466 0.000 1.026 97 S CA 1.750 59.691 58.200 -0.431 0.000 0.981 97 S CB -0.133 62.786 63.200 -0.467 0.000 0.818 97 S HN 0.315 nan 8.310 nan 0.000 0.472 98 T N 0.864 115.017 114.554 -0.669 0.000 3.001 98 T HA 0.341 4.681 4.350 -0.016 0.000 0.251 98 T C 0.527 175.081 174.700 -0.243 0.000 1.040 98 T CA -0.277 61.576 62.100 -0.412 0.000 0.985 98 T CB 0.083 68.714 68.868 -0.395 0.000 1.011 98 T HN 0.263 nan 8.240 nan 0.000 0.509 99 R N 0.769 121.137 120.500 -0.220 0.000 4.000 99 R HA -0.119 4.211 4.340 -0.016 0.000 0.348 99 R C -0.451 175.769 176.300 -0.132 0.000 1.204 99 R CA 0.795 56.814 56.100 -0.136 0.000 0.987 99 R CB -1.496 28.734 30.300 -0.117 0.000 1.446 99 R HN 0.399 nan 8.270 nan 0.000 0.555 100 K N 0.911 121.217 120.400 -0.157 0.000 2.237 100 K HA 0.359 4.669 4.320 -0.016 0.000 0.270 100 K C 0.446 176.812 176.600 -0.390 0.000 1.015 100 K CA -0.429 55.695 56.287 -0.271 0.000 0.949 100 K CB 1.245 33.557 32.500 -0.313 0.000 0.976 100 K HN -0.151 nan 8.250 nan 0.000 0.472 101 V N 3.706 123.356 119.914 -0.440 0.000 2.370 101 V HA 0.319 4.429 4.120 -0.016 0.000 0.283 101 V C -1.076 174.817 176.094 -0.335 0.000 1.023 101 V CA -0.526 61.582 62.300 -0.319 0.000 0.857 101 V CB 0.260 31.968 31.823 -0.191 0.000 0.985 101 V HN 0.555 nan 8.190 nan 0.000 0.443 102 Y N 2.298 122.707 120.300 0.182 0.000 2.665 102 Y HA 0.796 5.336 4.550 -0.017 0.000 0.336 102 Y C 0.303 176.310 175.900 0.178 0.000 1.085 102 Y CA -1.260 56.995 58.100 0.259 0.000 1.096 102 Y CB 1.745 40.418 38.460 0.354 0.000 1.301 102 Y HN 0.557 nan 8.280 nan 0.000 0.493 103 A N 1.831 124.897 122.820 0.409 0.000 2.258 103 A HA 0.647 4.957 4.320 -0.016 0.000 0.316 103 A C -0.880 176.802 177.584 0.163 0.000 1.279 103 A CA -0.567 51.621 52.037 0.251 0.000 0.876 103 A CB 0.196 19.365 19.000 0.281 0.000 1.170 103 A HN 0.774 nan 8.150 nan 0.000 0.520 104 M N 3.368 123.023 119.600 0.092 0.000 2.101 104 M HA 0.330 4.800 4.480 -0.016 0.000 0.340 104 M C -0.290 176.031 176.300 0.034 0.000 1.057 104 M CA -0.435 54.882 55.300 0.028 0.000 0.984 104 M CB 0.828 33.391 32.600 -0.062 0.000 1.560 104 M HN 0.701 nan 8.290 nan 0.000 0.435 105 K N 5.584 126.001 120.400 0.028 0.000 2.227 105 K HA 0.537 4.848 4.320 -0.016 0.000 0.280 105 K C -1.317 175.282 176.600 -0.002 0.000 1.041 105 K CA -0.550 55.749 56.287 0.020 0.000 0.905 105 K CB 0.882 33.400 32.500 0.030 0.000 1.068 105 K HN 0.701 nan 8.250 nan 0.000 0.470 106 L N 5.050 126.262 121.223 -0.019 0.000 2.375 106 L HA 0.511 4.841 4.340 -0.016 0.000 0.268 106 L C -0.348 176.384 176.870 -0.231 0.000 1.058 106 L CA -1.160 53.615 54.840 -0.108 0.000 0.803 106 L CB 0.940 42.981 42.059 -0.030 0.000 1.212 106 L HN 0.659 nan 8.230 nan 0.000 0.451 107 L N 1.348 122.325 121.223 -0.410 0.000 2.504 107 L HA 0.187 4.518 4.340 -0.016 0.000 0.265 107 L C -0.007 176.510 176.870 -0.588 0.000 0.975 107 L CA -0.164 54.441 54.840 -0.391 0.000 0.864 107 L CB 1.956 43.801 42.059 -0.356 0.000 1.212 107 L HN 0.586 nan 8.230 nan 0.000 0.416 108 S N 2.213 117.530 115.700 -0.637 0.000 2.506 108 S HA 0.051 4.511 4.470 -0.016 0.000 0.291 108 S C 1.269 175.680 174.600 -0.315 0.000 1.230 108 S CA -0.041 57.806 58.200 -0.589 0.000 1.107 108 S CB 0.408 63.340 63.200 -0.447 0.000 0.942 108 S HN 0.624 nan 8.310 nan 0.000 0.502 109 K N 3.794 124.030 120.400 -0.273 0.000 2.103 109 K HA -0.109 4.201 4.320 -0.016 0.000 0.207 109 K C 1.518 178.152 176.600 0.057 0.000 1.048 109 K CA 1.254 57.389 56.287 -0.252 0.000 0.930 109 K CB -0.195 32.154 32.500 -0.252 0.000 0.716 109 K HN 0.715 nan 8.250 nan 0.000 0.444 110 F N 2.901 122.608 119.950 -0.404 0.000 1.988 110 F HA -0.217 4.300 4.527 -0.016 0.000 0.296 110 F C 2.039 177.720 175.800 -0.198 0.000 1.178 110 F CA 1.588 59.228 58.000 -0.600 0.000 1.174 110 F CB -0.819 37.735 39.000 -0.744 0.000 0.963 110 F HN -0.013 nan 8.300 nan 0.000 0.489 111 E N 0.133 120.266 120.200 -0.111 0.000 2.233 111 E HA -0.348 3.993 4.350 -0.016 0.000 0.210 111 E C 2.237 178.866 176.600 0.049 0.000 1.046 111 E CA 2.026 58.353 56.400 -0.122 0.000 0.844 111 E CB -0.842 28.839 29.700 -0.032 0.000 0.741 111 E HN 0.528 nan 8.360 nan 0.000 0.465 112 M N -0.628 118.946 119.600 -0.043 0.000 2.419 112 M HA -0.045 4.425 4.480 -0.016 0.000 0.264 112 M C 1.883 178.231 176.300 0.079 0.000 1.082 112 M CA 0.578 55.745 55.300 -0.221 0.000 1.119 112 M CB 0.207 32.620 32.600 -0.313 0.000 1.398 112 M HN 0.001 nan 8.290 nan 0.000 0.453 113 I N -0.436 120.287 120.570 0.254 0.000 2.628 113 I HA -0.135 4.026 4.170 -0.016 0.000 0.255 113 I C 2.114 178.399 176.117 0.280 0.000 1.119 113 I CA 0.850 62.337 61.300 0.312 0.000 1.448 113 I CB -0.300 37.985 38.000 0.475 0.000 1.133 113 I HN 0.166 nan 8.210 nan 0.000 0.438 114 K N 1.114 121.723 120.400 0.349 0.000 1.990 114 K HA -0.219 4.091 4.320 -0.016 0.000 0.225 114 K C 0.482 177.172 176.600 0.150 0.000 1.053 114 K CA 1.504 57.945 56.287 0.256 0.000 0.982 114 K CB -0.167 32.366 32.500 0.054 0.000 0.734 114 K HN 0.047 nan 8.250 nan 0.000 0.448 115 R N 1.007 121.581 120.500 0.122 0.000 2.570 115 R HA -0.003 4.327 4.340 -0.016 0.000 0.277 115 R C 1.255 177.624 176.300 0.116 0.000 1.039 115 R CA 0.531 56.701 56.100 0.117 0.000 1.065 115 R CB 0.646 31.040 30.300 0.157 0.000 0.964 115 R HN 0.384 nan 8.270 nan 0.000 0.428 116 S N 0.300 116.054 115.700 0.091 0.000 2.571 116 S HA -0.123 4.337 4.470 -0.016 0.000 0.245 116 S C 0.483 175.133 174.600 0.083 0.000 0.976 116 S CA 0.430 58.676 58.200 0.077 0.000 0.954 116 S CB -0.199 63.033 63.200 0.055 0.000 0.756 116 S HN 0.533 nan 8.310 nan 0.000 0.535 117 D N 3.029 123.494 120.400 0.109 0.000 2.541 117 D HA 0.250 4.880 4.640 -0.016 0.000 0.231 117 D C 0.081 176.455 176.300 0.123 0.000 1.163 117 D CA 0.222 54.303 54.000 0.136 0.000 1.077 117 D CB -0.129 40.808 40.800 0.229 0.000 1.110 117 D HN 0.468 nan 8.370 nan 0.000 0.499 118 S N 0.661 116.427 115.700 0.111 0.000 2.709 118 S HA 0.620 5.080 4.470 -0.016 0.000 0.302 118 S C 0.340 174.906 174.600 -0.057 0.000 1.127 118 S CA 0.103 58.345 58.200 0.068 0.000 0.905 118 S CB 1.687 64.923 63.200 0.060 0.000 1.151 118 S HN 0.549 nan 8.310 nan 0.000 0.510 119 A N 0.220 122.819 122.820 -0.367 0.000 2.832 119 A HA -0.172 4.139 4.320 -0.016 0.000 0.280 119 A C 0.461 177.813 177.584 -0.386 0.000 1.464 119 A CA 1.700 53.448 52.037 -0.482 0.000 0.804 119 A CB -2.880 16.061 19.000 -0.099 0.000 1.020 119 A HN 1.856 nan 8.150 nan 0.000 0.563 120 F N -2.311 117.340 119.950 -0.498 0.000 2.656 120 F HA 0.349 4.866 4.527 -0.016 0.000 0.291 120 F C 1.304 177.031 175.800 -0.123 0.000 1.122 120 F CA 0.419 58.309 58.000 -0.183 0.000 1.427 120 F CB -0.692 38.281 39.000 -0.045 0.000 1.125 120 F HN 0.341 nan 8.300 nan 0.000 0.583 121 F N -1.672 117.626 119.950 -1.088 0.000 2.661 121 F HA 0.189 4.707 4.527 -0.015 0.000 0.298 121 F C 1.210 176.843 175.800 -0.279 0.000 1.137 121 F CA -0.999 56.472 58.000 -0.881 0.000 1.454 121 F CB -1.820 36.444 39.000 -1.227 0.000 1.103 121 F HN -0.034 nan 8.300 nan 0.000 0.577 122 W N 1.584 122.931 121.300 0.079 0.000 2.388 122 W HA -0.030 4.620 4.660 -0.016 0.000 0.294 122 W C 2.084 178.691 176.519 0.148 0.000 1.212 122 W CA 1.512 59.001 57.345 0.240 0.000 1.271 122 W CB -0.563 28.967 29.460 0.117 0.000 1.126 122 W HN 0.055 nan 8.180 nan 0.000 0.535 123 E N 0.131 120.518 120.200 0.312 0.000 2.107 123 E HA -0.210 4.131 4.350 -0.016 0.000 0.191 123 E C 1.825 178.456 176.600 0.052 0.000 0.982 123 E CA 1.434 57.956 56.400 0.204 0.000 0.809 123 E CB -0.333 29.514 29.700 0.245 0.000 0.756 123 E HN 0.358 nan 8.360 nan 0.000 0.459 124 E N 1.213 121.492 120.200 0.131 0.000 2.058 124 E HA -0.265 4.075 4.350 -0.016 0.000 0.194 124 E C 2.218 178.823 176.600 0.007 0.000 0.997 124 E CA 1.130 57.597 56.400 0.111 0.000 0.801 124 E CB 0.051 29.906 29.700 0.259 0.000 0.746 124 E HN 0.078 nan 8.360 nan 0.000 0.450 125 R N 0.336 120.885 120.500 0.081 0.000 2.070 125 R HA -0.180 4.151 4.340 -0.016 0.000 0.233 125 R C 1.826 178.066 176.300 -0.099 0.000 1.137 125 R CA 2.159 58.250 56.100 -0.014 0.000 0.945 125 R CB -0.324 29.999 30.300 0.038 0.000 0.845 125 R HN 0.154 nan 8.270 nan 0.000 0.430 126 D N 0.283 120.717 120.400 0.056 0.000 2.106 126 D HA -0.183 4.447 4.640 -0.016 0.000 0.191 126 D C 1.886 178.216 176.300 0.050 0.000 0.997 126 D CA 1.768 55.872 54.000 0.173 0.000 0.834 126 D CB -0.121 40.821 40.800 0.237 0.000 0.956 126 D HN 0.284 nan 8.370 nan 0.000 0.448 127 I N -0.090 120.379 120.570 -0.169 0.000 2.127 127 I HA -0.282 3.879 4.170 -0.016 0.000 0.241 127 I C 2.423 178.317 176.117 -0.372 0.000 1.075 127 I CA 0.997 62.088 61.300 -0.348 0.000 1.334 127 I CB -0.235 37.343 38.000 -0.705 0.000 1.040 127 I HN 0.043 nan 8.210 nan 0.000 0.405 128 M N -0.020 119.327 119.600 -0.421 0.000 2.279 128 M HA -0.152 4.318 4.480 -0.016 0.000 0.264 128 M C 2.166 178.246 176.300 -0.366 0.000 1.062 128 M CA 1.601 56.682 55.300 -0.365 0.000 1.099 128 M CB -0.323 32.121 32.600 -0.260 0.000 1.394 128 M HN 0.338 nan 8.290 nan 0.000 0.426 129 A N -1.428 121.097 122.820 -0.493 0.000 2.147 129 A HA 0.112 4.422 4.320 -0.016 0.000 0.211 129 A C 1.206 178.231 177.584 -0.931 0.000 1.160 129 A CA 0.565 52.118 52.037 -0.807 0.000 0.781 129 A CB -0.138 18.029 19.000 -1.389 0.000 0.842 129 A HN 0.508 nan 8.150 nan 0.000 0.475 130 F N -2.429 117.429 119.950 -0.154 0.000 2.871 130 F HA 0.332 4.849 4.527 -0.016 0.000 0.344 130 F C 2.154 177.919 175.800 -0.059 0.000 1.078 130 F CA 0.189 58.139 58.000 -0.084 0.000 1.149 130 F CB 0.243 39.194 39.000 -0.083 0.000 1.087 130 F HN 0.148 nan 8.300 nan 0.000 0.557 131 A N 0.760 123.591 122.820 0.019 0.000 1.917 131 A HA -0.265 4.045 4.320 -0.016 0.000 0.219 131 A C 1.305 178.913 177.584 0.041 0.000 1.182 131 A CA 1.756 53.797 52.037 0.006 0.000 0.633 131 A CB -0.913 18.034 19.000 -0.089 0.000 0.819 131 A HN 0.520 nan 8.150 nan 0.000 0.448 132 N N -1.473 117.237 118.700 0.018 0.000 2.705 132 N HA -0.163 4.568 4.740 -0.016 0.000 0.255 132 N C -0.378 175.156 175.510 0.040 0.000 1.008 132 N CA 0.903 53.975 53.050 0.037 0.000 0.742 132 N CB -1.077 37.455 38.487 0.074 0.000 0.906 132 N HN 0.608 nan 8.380 nan 0.000 0.541 133 S N -0.269 115.447 115.700 0.027 0.000 2.541 133 S HA 0.621 5.082 4.470 -0.016 0.000 0.280 133 S C -1.845 172.745 174.600 -0.017 0.000 1.112 133 S CA -1.259 56.968 58.200 0.044 0.000 0.925 133 S CB 1.721 64.998 63.200 0.129 0.000 1.067 133 S HN 0.092 nan 8.310 nan 0.000 0.479 134 P HA -0.030 nan 4.420 nan 0.000 0.221 134 P C 0.370 177.452 177.300 -0.364 0.000 1.145 134 P CA 1.141 64.040 63.100 -0.336 0.000 0.795 134 P CB -0.082 31.263 31.700 -0.591 0.000 0.775 135 W N -0.657 120.659 121.300 0.027 0.000 3.177 135 W HA 0.188 4.839 4.660 -0.016 0.000 0.309 135 W C 0.245 176.796 176.519 0.053 0.000 1.224 135 W CA -0.212 57.155 57.345 0.035 0.000 1.718 135 W CB 0.373 29.852 29.460 0.032 0.000 1.078 135 W HN -0.377 nan 8.180 nan 0.000 0.618 136 V N 1.508 121.552 119.914 0.216 0.000 2.409 136 V HA 0.206 4.316 4.120 -0.016 0.000 0.291 136 V C 0.401 176.537 176.094 0.071 0.000 1.020 136 V CA -1.260 61.136 62.300 0.161 0.000 0.848 136 V CB 1.265 33.100 31.823 0.020 0.000 0.990 136 V HN -0.303 nan 8.190 nan 0.000 0.430 137 V N 4.678 124.667 119.914 0.125 0.000 2.814 137 V HA -0.010 4.100 4.120 -0.016 0.000 0.307 137 V C 0.476 176.526 176.094 -0.072 0.000 1.089 137 V CA 0.493 62.821 62.300 0.047 0.000 1.212 137 V CB 1.094 32.977 31.823 0.100 0.000 0.912 137 V HN 0.995 nan 8.190 nan 0.000 0.497 138 Q N 3.592 123.287 119.800 -0.176 0.000 2.271 138 Q HA 0.543 4.873 4.340 -0.016 0.000 0.258 138 Q C -0.905 174.727 176.000 -0.613 0.000 0.936 138 Q CA -0.816 54.767 55.803 -0.366 0.000 0.909 138 Q CB 1.671 30.188 28.738 -0.369 0.000 1.253 138 Q HN 0.708 nan 8.270 nan 0.000 0.440 139 L N 3.743 124.654 121.223 -0.519 0.000 2.292 139 L HA 0.298 4.628 4.340 -0.016 0.000 0.284 139 L C -0.769 175.747 176.870 -0.590 0.000 1.065 139 L CA 0.057 54.607 54.840 -0.484 0.000 0.806 139 L CB 0.531 42.425 42.059 -0.275 0.000 1.175 139 L HN 0.802 nan 8.230 nan 0.000 0.431 140 F N 3.505 123.297 119.950 -0.264 0.000 2.453 140 F HA 0.298 4.815 4.527 -0.016 0.000 0.284 140 F C -0.213 175.096 175.800 -0.818 0.000 1.065 140 F CA -0.140 57.501 58.000 -0.598 0.000 1.411 140 F CB -0.162 38.363 39.000 -0.792 0.000 1.131 140 F HN 0.276 nan 8.300 nan 0.000 0.582 141 Y N -0.753 119.585 120.300 0.064 0.000 2.492 141 Y HA 0.691 5.232 4.550 -0.014 0.000 0.346 141 Y C -0.447 175.525 175.900 0.119 0.000 0.997 141 Y CA -2.196 55.974 58.100 0.117 0.000 1.025 141 Y CB 1.627 40.202 38.460 0.192 0.000 1.263 141 Y HN -0.119 nan 8.280 nan 0.000 0.454 142 A N 3.685 126.654 122.820 0.248 0.000 2.385 142 A HA 0.839 5.149 4.320 -0.016 0.000 0.290 142 A C -1.473 176.159 177.584 0.080 0.000 1.094 142 A CA -0.543 51.440 52.037 -0.090 0.000 0.729 142 A CB 0.171 18.775 19.000 -0.660 0.000 1.194 142 A HN 0.631 nan 8.150 nan 0.000 0.442 143 F N 0.170 120.177 119.950 0.095 0.000 2.706 143 F HA 0.875 5.395 4.527 -0.013 0.000 0.328 143 F C -0.448 175.573 175.800 0.368 0.000 1.123 143 F CA -1.086 57.043 58.000 0.214 0.000 0.978 143 F CB 1.298 40.450 39.000 0.254 0.000 1.404 143 F HN 0.663 nan 8.300 nan 0.000 0.497 144 Q N 0.072 120.149 119.800 0.461 0.000 2.377 144 Q HA 0.582 4.913 4.340 -0.016 0.000 0.279 144 Q C -2.198 174.005 176.000 0.339 0.000 1.049 144 Q CA -0.924 55.028 55.803 0.248 0.000 0.825 144 Q CB 3.131 31.933 28.738 0.106 0.000 1.401 144 Q HN 0.747 nan 8.270 nan 0.000 0.404 145 D N 0.775 121.304 120.400 0.215 0.000 2.668 145 D HA 0.167 4.797 4.640 -0.016 0.000 0.249 145 D C 0.317 176.560 176.300 -0.095 0.000 1.150 145 D CA -0.046 54.055 54.000 0.169 0.000 1.090 145 D CB 0.025 40.948 40.800 0.206 0.000 1.244 145 D HN 0.599 nan 8.370 nan 0.000 0.636 146 D N -0.591 119.611 120.400 -0.330 0.000 2.178 146 D HA -0.171 4.460 4.640 -0.016 0.000 0.201 146 D C 1.594 177.774 176.300 -0.201 0.000 0.980 146 D CA 1.317 54.965 54.000 -0.587 0.000 0.842 146 D CB -0.140 40.217 40.800 -0.737 0.000 0.948 146 D HN 0.358 nan 8.370 nan 0.000 0.472 147 R N -1.102 119.298 120.500 -0.167 0.000 2.087 147 R HA 0.205 4.535 4.340 -0.016 0.000 0.213 147 R C 0.581 176.938 176.300 0.095 0.000 1.137 147 R CA 0.466 56.508 56.100 -0.096 0.000 1.022 147 R CB 0.153 30.256 30.300 -0.328 0.000 0.920 147 R HN 0.266 nan 8.270 nan 0.000 0.451 148 Y N 0.517 120.569 120.300 -0.413 0.000 2.570 148 Y HA 0.450 4.991 4.550 -0.015 0.000 0.345 148 Y C -0.144 175.218 175.900 -0.897 0.000 1.014 148 Y CA -1.480 56.211 58.100 -0.681 0.000 1.063 148 Y CB 1.851 39.828 38.460 -0.805 0.000 1.272 148 Y HN -0.215 nan 8.280 nan 0.000 0.477 149 L N 2.116 122.890 121.223 -0.749 0.000 2.334 149 L HA 0.354 4.684 4.340 -0.016 0.000 0.277 149 L C -1.373 175.093 176.870 -0.674 0.000 1.075 149 L CA -0.626 53.770 54.840 -0.740 0.000 0.804 149 L CB 0.457 41.823 42.059 -1.155 0.000 1.174 149 L HN 0.497 nan 8.230 nan 0.000 0.438 150 Y N 2.478 122.562 120.300 -0.361 0.000 2.409 150 Y HA 0.573 5.114 4.550 -0.015 0.000 0.343 150 Y C -0.042 175.611 175.900 -0.413 0.000 0.973 150 Y CA -0.817 56.930 58.100 -0.588 0.000 1.064 150 Y CB 1.813 39.451 38.460 -1.371 0.000 1.207 150 Y HN 0.395 nan 8.280 nan 0.000 0.452 151 M N 4.292 123.844 119.600 -0.079 0.000 2.046 151 M HA 0.421 4.892 4.480 -0.016 0.000 0.309 151 M C -1.424 174.867 176.300 -0.015 0.000 0.935 151 M CA -0.754 54.525 55.300 -0.035 0.000 0.915 151 M CB 1.442 34.056 32.600 0.024 0.000 1.474 151 M HN 0.301 nan 8.290 nan 0.000 0.415 152 V N 5.715 125.640 119.914 0.018 0.000 2.406 152 V HA 0.595 4.705 4.120 -0.016 0.000 0.272 152 V C 0.046 176.126 176.094 -0.024 0.000 1.043 152 V CA -0.267 62.052 62.300 0.033 0.000 0.915 152 V CB 0.839 32.738 31.823 0.126 0.000 0.988 152 V HN 0.969 nan 8.190 nan 0.000 0.466 153 M N 1.699 121.329 119.600 0.050 0.000 2.471 153 M HA 0.569 5.040 4.480 -0.016 0.000 0.284 153 M C -0.476 175.928 176.300 0.174 0.000 1.203 153 M CA -0.760 54.506 55.300 -0.057 0.000 0.915 153 M CB 1.867 34.408 32.600 -0.097 0.000 1.734 153 M HN 0.551 nan 8.290 nan 0.000 0.485 154 E N 2.313 122.562 120.200 0.081 0.000 3.695 154 E HA -0.200 4.140 4.350 -0.016 0.000 0.267 154 E C -1.550 175.235 176.600 0.308 0.000 0.810 154 E CA 0.579 57.167 56.400 0.314 0.000 0.975 154 E CB 0.173 29.933 29.700 0.100 0.000 0.880 154 E HN 0.560 nan 8.360 nan 0.000 0.570 155 Y N 5.388 125.844 120.300 0.261 0.000 2.336 155 Y HA 0.197 4.737 4.550 -0.016 0.000 0.331 155 Y C -0.075 175.924 175.900 0.164 0.000 1.211 155 Y CA -0.414 57.797 58.100 0.185 0.000 1.346 155 Y CB 0.776 39.335 38.460 0.164 0.000 1.271 155 Y HN 0.432 nan 8.280 nan 0.000 0.538 156 M N 8.791 128.032 119.600 -0.598 0.000 2.016 156 M HA 0.212 4.682 4.480 -0.016 0.000 0.315 156 M C -2.130 173.768 176.300 -0.669 0.000 0.930 156 M CA -1.754 53.278 55.300 -0.448 0.000 0.899 156 M CB 1.392 33.911 32.600 -0.135 0.000 1.401 156 M HN 0.508 nan 8.290 nan 0.000 0.386 157 P HA -0.020 nan 4.420 nan 0.000 0.223 157 P C 1.470 178.697 177.300 -0.121 0.000 1.151 157 P CA 0.917 63.857 63.100 -0.266 0.000 0.787 157 P CB 0.166 31.905 31.700 0.065 0.000 0.788 158 G N -0.207 108.497 108.800 -0.160 0.000 2.446 158 G HA2 0.149 4.100 3.960 -0.016 0.000 0.217 158 G HA3 0.149 4.100 3.960 -0.016 0.000 0.217 158 G C 0.798 175.530 174.900 -0.279 0.000 1.168 158 G CA 0.802 45.802 45.100 -0.166 0.000 0.771 158 G HN 0.659 nan 8.290 nan 0.000 0.551 159 G N -0.278 108.301 108.800 -0.368 0.000 2.555 159 G HA2 0.246 4.197 3.960 -0.016 0.000 0.686 159 G HA3 0.246 4.197 3.960 -0.016 0.000 0.686 159 G C -0.791 173.920 174.900 -0.315 0.000 1.275 159 G CA 0.052 44.797 45.100 -0.592 0.000 0.871 159 G HN 0.818 nan 8.290 nan 0.000 0.603 160 D N -0.247 119.995 120.400 -0.262 0.000 2.329 160 D HA 0.356 4.987 4.640 -0.016 0.000 0.246 160 D C 1.613 177.806 176.300 -0.179 0.000 1.111 160 D CA -0.978 52.924 54.000 -0.163 0.000 0.941 160 D CB 0.803 41.547 40.800 -0.093 0.000 1.169 160 D HN 0.287 nan 8.370 nan 0.000 0.441 161 L N 1.480 122.597 121.223 -0.177 0.000 2.622 161 L HA -0.044 4.287 4.340 -0.016 0.000 0.233 161 L C 1.976 178.807 176.870 -0.065 0.000 1.156 161 L CA 0.294 55.043 54.840 -0.153 0.000 0.866 161 L CB -0.282 41.703 42.059 -0.124 0.000 0.980 161 L HN 0.380 nan 8.230 nan 0.000 0.448 162 V N -0.059 119.812 119.914 -0.071 0.000 2.302 162 V HA -0.227 3.883 4.120 -0.016 0.000 0.243 162 V C 2.382 178.472 176.094 -0.006 0.000 1.036 162 V CA 1.539 63.828 62.300 -0.019 0.000 1.020 162 V CB -0.318 31.491 31.823 -0.023 0.000 0.657 162 V HN 0.549 nan 8.190 nan 0.000 0.453 163 N N 0.190 118.867 118.700 -0.039 0.000 2.021 163 N HA -0.240 4.490 4.740 -0.016 0.000 0.198 163 N C 2.112 177.625 175.510 0.005 0.000 1.041 163 N CA 2.264 55.298 53.050 -0.027 0.000 0.862 163 N CB -0.178 38.256 38.487 -0.088 0.000 1.048 163 N HN 0.433 nan 8.380 nan 0.000 0.427 164 L N 1.137 122.326 121.223 -0.058 0.000 1.965 164 L HA -0.262 4.068 4.340 -0.016 0.000 0.226 164 L C 2.654 179.554 176.870 0.050 0.000 1.083 164 L CA 1.866 56.654 54.840 -0.087 0.000 0.790 164 L CB -0.366 41.568 42.059 -0.208 0.000 0.898 164 L HN 0.322 nan 8.230 nan 0.000 0.439 165 M N -0.905 118.738 119.600 0.072 0.000 2.260 165 M HA -0.248 4.222 4.480 -0.016 0.000 0.261 165 M C 2.466 178.851 176.300 0.143 0.000 1.066 165 M CA 1.874 57.257 55.300 0.138 0.000 1.082 165 M CB -0.503 32.184 32.600 0.144 0.000 1.388 165 M HN 0.559 nan 8.290 nan 0.000 0.419 166 S N 0.968 116.739 115.700 0.119 0.000 2.345 166 S HA -0.105 4.355 4.470 -0.016 0.000 0.220 166 S C 1.516 176.207 174.600 0.152 0.000 1.031 166 S CA 1.283 59.547 58.200 0.106 0.000 0.996 166 S CB -0.225 63.019 63.200 0.073 0.000 0.882 166 S HN 0.530 nan 8.310 nan 0.000 0.445 167 N N -0.223 118.629 118.700 0.253 0.000 2.412 167 N HA 0.099 4.829 4.740 -0.016 0.000 0.184 167 N C -0.831 174.872 175.510 0.322 0.000 1.101 167 N CA 0.396 53.618 53.050 0.287 0.000 0.881 167 N CB 0.231 38.903 38.487 0.309 0.000 0.969 167 N HN 0.432 nan 8.380 nan 0.000 0.459 168 Y N 0.160 120.516 120.300 0.094 0.000 2.570 168 Y HA 0.277 4.818 4.550 -0.016 0.000 0.345 168 Y C 0.196 176.113 175.900 0.029 0.000 1.014 168 Y CA -1.668 56.490 58.100 0.097 0.000 1.063 168 Y CB 0.947 39.558 38.460 0.252 0.000 1.272 168 Y HN -0.205 nan 8.280 nan 0.000 0.477 169 D N 2.090 122.544 120.400 0.090 0.000 2.619 169 D HA 0.184 4.814 4.640 -0.016 0.000 0.224 169 D C -0.510 175.734 176.300 -0.092 0.000 1.133 169 D CA 0.122 54.113 54.000 -0.015 0.000 1.017 169 D CB 0.342 41.094 40.800 -0.080 0.000 1.077 169 D HN 0.249 nan 8.370 nan 0.000 0.503 170 V N 3.851 123.770 119.914 0.009 0.000 2.681 170 V HA -0.007 4.103 4.120 -0.016 0.000 0.306 170 V C -1.517 174.488 176.094 -0.148 0.000 1.077 170 V CA -0.484 61.799 62.300 -0.027 0.000 1.224 170 V CB -0.008 31.917 31.823 0.170 0.000 0.879 170 V HN 0.362 nan 8.190 nan 0.000 0.494 171 P HA 0.468 nan 4.420 nan 0.000 0.289 171 P C 0.492 177.727 177.300 -0.108 0.000 1.293 171 P CA -0.170 62.777 63.100 -0.255 0.000 0.897 171 P CB 1.680 33.112 31.700 -0.447 0.000 1.166 172 E N 1.734 121.892 120.200 -0.069 0.000 2.187 172 E HA -0.259 4.082 4.350 -0.016 0.000 0.199 172 E C 1.627 178.223 176.600 -0.007 0.000 1.004 172 E CA 1.891 58.284 56.400 -0.011 0.000 0.813 172 E CB -0.917 28.742 29.700 -0.068 0.000 0.736 172 E HN 0.564 nan 8.360 nan 0.000 0.468 173 K N -1.307 119.084 120.400 -0.015 0.000 1.965 173 K HA -0.111 4.199 4.320 -0.016 0.000 0.214 173 K C 2.120 178.862 176.600 0.237 0.000 1.046 173 K CA 1.425 57.762 56.287 0.083 0.000 0.944 173 K CB -0.352 32.219 32.500 0.118 0.000 0.726 173 K HN 0.545 nan 8.250 nan 0.000 0.441 174 W N 0.722 121.963 121.300 -0.097 0.000 2.290 174 W HA -0.260 4.391 4.660 -0.016 0.000 0.328 174 W C 2.534 178.969 176.519 -0.140 0.000 1.272 174 W CA 1.296 58.504 57.345 -0.229 0.000 1.262 174 W CB -1.435 27.902 29.460 -0.205 0.000 1.151 174 W HN 0.274 nan 8.180 nan 0.000 0.473 175 A N 0.178 123.140 122.820 0.236 0.000 1.896 175 A HA -0.334 3.977 4.320 -0.016 0.000 0.220 175 A C 2.185 179.922 177.584 0.254 0.000 1.206 175 A CA 2.962 55.118 52.037 0.198 0.000 0.647 175 A CB -1.238 17.870 19.000 0.180 0.000 0.828 175 A HN 0.361 nan 8.150 nan 0.000 0.455 176 R N -1.884 118.792 120.500 0.293 0.000 2.103 176 R HA -0.198 4.132 4.340 -0.016 0.000 0.242 176 R C 1.987 178.523 176.300 0.394 0.000 1.142 176 R CA 2.044 58.346 56.100 0.336 0.000 0.960 176 R CB -0.439 29.918 30.300 0.095 0.000 0.858 176 R HN 0.577 nan 8.270 nan 0.000 0.439 177 F N 0.119 120.134 119.950 0.108 0.000 2.022 177 F HA -0.241 4.276 4.527 -0.016 0.000 0.293 177 F C 1.751 177.558 175.800 0.012 0.000 1.142 177 F CA 1.523 59.472 58.000 -0.086 0.000 1.177 177 F CB -0.603 38.189 39.000 -0.347 0.000 0.982 177 F HN -0.043 nan 8.300 nan 0.000 0.473 178 Y N 1.155 121.687 120.300 0.387 0.000 2.040 178 Y HA -0.280 4.261 4.550 -0.016 0.000 0.275 178 Y C 2.815 178.833 175.900 0.196 0.000 1.171 178 Y CA 1.731 59.993 58.100 0.269 0.000 1.123 178 Y CB -1.790 36.835 38.460 0.275 0.000 0.963 178 Y HN 0.103 nan 8.280 nan 0.000 0.493 179 T N 0.225 114.996 114.554 0.362 0.000 2.624 179 T HA -0.294 4.047 4.350 -0.016 0.000 0.268 179 T C 2.183 177.127 174.700 0.407 0.000 1.041 179 T CA 2.002 64.320 62.100 0.363 0.000 1.159 179 T CB -0.814 68.276 68.868 0.371 0.000 0.863 179 T HN 0.466 nan 8.240 nan 0.000 0.434 180 A N 1.268 124.375 122.820 0.479 0.000 1.978 180 A HA -0.148 4.162 4.320 -0.016 0.000 0.220 180 A C 2.213 179.836 177.584 0.065 0.000 1.170 180 A CA 1.589 53.864 52.037 0.397 0.000 0.636 180 A CB -0.462 18.679 19.000 0.236 0.000 0.810 180 A HN 0.591 nan 8.150 nan 0.000 0.448 181 E N -0.415 119.724 120.200 -0.101 0.000 2.107 181 E HA -0.085 4.256 4.350 -0.016 0.000 0.191 181 E C 1.986 178.360 176.600 -0.377 0.000 0.982 181 E CA 1.053 57.311 56.400 -0.236 0.000 0.809 181 E CB -0.235 29.509 29.700 0.074 0.000 0.756 181 E HN 0.414 nan 8.360 nan 0.000 0.459 182 V N 1.238 121.118 119.914 -0.057 0.000 2.332 182 V HA -0.235 3.876 4.120 -0.016 0.000 0.248 182 V C 2.386 178.398 176.094 -0.137 0.000 1.055 182 V CA 1.315 63.582 62.300 -0.055 0.000 1.038 182 V CB -0.341 31.578 31.823 0.161 0.000 0.651 182 V HN 0.115 nan 8.190 nan 0.000 0.450 183 V N -0.284 119.618 119.914 -0.021 0.000 2.358 183 V HA -0.230 3.881 4.120 -0.016 0.000 0.246 183 V C 2.283 178.280 176.094 -0.162 0.000 1.047 183 V CA 1.855 64.183 62.300 0.046 0.000 1.035 183 V CB -0.478 31.391 31.823 0.078 0.000 0.658 183 V HN 0.452 nan 8.190 nan 0.000 0.452 184 L N -0.029 120.964 121.223 -0.383 0.000 2.079 184 L HA -0.186 4.145 4.340 -0.016 0.000 0.210 184 L C 2.658 179.027 176.870 -0.834 0.000 1.081 184 L CA 1.642 56.140 54.840 -0.571 0.000 0.752 184 L CB -0.839 40.821 42.059 -0.666 0.000 0.896 184 L HN 0.395 nan 8.230 nan 0.000 0.433 185 A N 0.234 122.433 122.820 -1.034 0.000 1.874 185 A HA -0.017 4.293 4.320 -0.016 0.000 0.214 185 A C 2.552 179.924 177.584 -0.354 0.000 1.189 185 A CA 1.546 53.155 52.037 -0.714 0.000 0.615 185 A CB -1.072 17.665 19.000 -0.438 0.000 0.830 185 A HN 0.237 nan 8.150 nan 0.000 0.443 186 L N -0.138 120.851 121.223 -0.389 0.000 2.079 186 L HA -0.175 4.156 4.340 -0.016 0.000 0.210 186 L C 2.231 178.751 176.870 -0.583 0.000 1.081 186 L CA 3.277 57.787 54.840 -0.550 0.000 0.752 186 L CB -1.738 39.919 42.059 -0.669 0.000 0.896 186 L HN 0.582 nan 8.230 nan 0.000 0.433 187 D N -1.152 119.114 120.400 -0.223 0.000 2.178 187 D HA -0.016 4.614 4.640 -0.016 0.000 0.202 187 D C 2.304 178.622 176.300 0.031 0.000 0.974 187 D CA 1.495 55.516 54.000 0.035 0.000 0.841 187 D CB 0.019 40.867 40.800 0.079 0.000 0.953 187 D HN 0.576 nan 8.370 nan 0.000 0.478 188 A N 0.460 123.255 122.820 -0.043 0.000 1.902 188 A HA -0.129 4.182 4.320 -0.016 0.000 0.217 188 A C 2.229 179.868 177.584 0.092 0.000 1.181 188 A CA 1.029 53.101 52.037 0.058 0.000 0.623 188 A CB -0.560 18.504 19.000 0.106 0.000 0.818 188 A HN 0.299 nan 8.150 nan 0.000 0.443 189 I N -0.684 119.908 120.570 0.037 0.000 2.286 189 I HA -0.171 3.989 4.170 -0.016 0.000 0.245 189 I C 2.197 178.457 176.117 0.238 0.000 1.104 189 I CA 1.470 62.843 61.300 0.122 0.000 1.397 189 I CB -1.788 36.270 38.000 0.095 0.000 1.072 189 I HN 0.499 nan 8.210 nan 0.000 0.417 190 H N 0.424 119.560 119.070 0.111 0.000 2.394 190 H HA -0.154 4.392 4.556 -0.016 0.000 0.297 190 H C 2.337 177.723 175.328 0.097 0.000 1.113 190 H CA 1.574 57.676 56.048 0.089 0.000 1.277 190 H CB 0.208 30.000 29.762 0.049 0.000 1.370 190 H HN 0.269 nan 8.280 nan 0.000 0.506 191 S N 0.316 116.153 115.700 0.228 0.000 2.436 191 S HA -0.046 4.414 4.470 -0.016 0.000 0.228 191 S C 1.739 176.426 174.600 0.147 0.000 1.014 191 S CA 0.602 58.896 58.200 0.156 0.000 0.950 191 S CB 0.053 63.332 63.200 0.131 0.000 0.784 191 S HN 0.347 nan 8.310 nan 0.000 0.504 192 M N 1.195 120.918 119.600 0.206 0.000 2.740 192 M HA 0.137 4.607 4.480 -0.016 0.000 0.230 192 M C 1.247 177.658 176.300 0.185 0.000 1.100 192 M CA 0.326 55.779 55.300 0.255 0.000 1.047 192 M CB -0.519 32.309 32.600 0.379 0.000 1.652 192 M HN 0.415 nan 8.290 nan 0.000 0.528 193 G N 1.109 109.960 108.800 0.085 0.000 2.225 193 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.264 193 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.264 193 G C -0.404 174.329 174.900 -0.279 0.000 1.060 193 G CA -0.189 44.848 45.100 -0.104 0.000 0.833 193 G HN 0.448 nan 8.290 nan 0.000 0.498 194 F N -0.994 119.022 119.950 0.111 0.000 2.577 194 F HA 0.754 5.271 4.527 -0.016 0.000 0.318 194 F C 0.576 176.487 175.800 0.185 0.000 1.065 194 F CA -1.226 56.847 58.000 0.122 0.000 0.929 194 F CB 1.696 40.770 39.000 0.124 0.000 1.237 194 F HN -0.021 nan 8.300 nan 0.000 0.468 195 I N 2.081 122.873 120.570 0.371 0.000 2.474 195 I HA 0.213 4.373 4.170 -0.016 0.000 0.294 195 I C 0.734 177.003 176.117 0.253 0.000 1.005 195 I CA -0.620 60.858 61.300 0.297 0.000 1.113 195 I CB 1.989 40.107 38.000 0.197 0.000 1.289 195 I HN 0.755 nan 8.210 nan 0.000 0.436 196 H N 5.727 124.862 119.070 0.109 0.000 2.317 196 H HA 0.069 4.616 4.556 -0.016 0.000 0.304 196 H C 0.887 176.236 175.328 0.035 0.000 1.067 196 H CA 1.605 57.676 56.048 0.038 0.000 1.352 196 H CB 0.533 30.241 29.762 -0.091 0.000 1.398 196 H HN 0.589 nan 8.280 nan 0.000 0.510 197 R N -0.751 119.809 120.500 0.099 0.000 3.862 197 R HA -0.178 4.152 4.340 -0.016 0.000 0.470 197 R C -0.471 175.850 176.300 0.035 0.000 0.879 197 R CA 1.350 57.485 56.100 0.058 0.000 1.508 197 R CB -1.353 28.992 30.300 0.075 0.000 2.170 197 R HN 0.311 nan 8.270 nan 0.000 0.496 198 D N 0.732 121.181 120.400 0.081 0.000 2.772 198 D HA 0.224 4.854 4.640 -0.016 0.000 0.326 198 D C -0.950 175.428 176.300 0.130 0.000 1.207 198 D CA -0.171 53.874 54.000 0.075 0.000 0.777 198 D CB 0.816 41.591 40.800 -0.041 0.000 1.169 198 D HN -0.044 nan 8.370 nan 0.000 0.506 199 V N 3.026 122.958 119.914 0.030 0.000 2.455 199 V HA 0.396 4.507 4.120 -0.016 0.000 0.273 199 V C 0.190 176.075 176.094 -0.348 0.000 1.045 199 V CA 0.232 62.415 62.300 -0.194 0.000 0.976 199 V CB 0.746 32.454 31.823 -0.192 0.000 0.993 199 V HN 0.436 nan 8.190 nan 0.000 0.475 200 K N 3.940 124.005 120.400 -0.558 0.000 2.622 200 K HA 0.424 4.734 4.320 -0.016 0.000 0.273 200 K C -2.968 173.176 176.600 -0.760 0.000 0.957 200 K CA -1.459 54.283 56.287 -0.909 0.000 0.861 200 K CB 1.403 33.324 32.500 -0.965 0.000 1.405 200 K HN 0.093 nan 8.250 nan 0.000 0.406 201 P HA -0.229 nan 4.420 nan 0.000 0.216 201 P C 0.012 177.107 177.300 -0.342 0.000 1.154 201 P CA 1.781 64.570 63.100 -0.518 0.000 0.865 201 P CB -0.041 31.499 31.700 -0.266 0.000 0.789 202 D N -1.354 118.865 120.400 -0.302 0.000 2.203 202 D HA -0.174 4.456 4.640 -0.016 0.000 0.199 202 D C 1.442 177.628 176.300 -0.190 0.000 0.997 202 D CA 1.070 54.953 54.000 -0.194 0.000 0.863 202 D CB -0.659 40.042 40.800 -0.165 0.000 0.928 202 D HN 0.207 nan 8.370 nan 0.000 0.458 203 N N -0.532 118.011 118.700 -0.262 0.000 2.353 203 N HA 0.107 4.837 4.740 -0.016 0.000 0.185 203 N C -0.157 175.203 175.510 -0.251 0.000 1.098 203 N CA 0.163 53.066 53.050 -0.245 0.000 0.872 203 N CB 0.260 38.576 38.487 -0.284 0.000 0.970 203 N HN 0.268 nan 8.380 nan 0.000 0.467 204 M N 1.531 120.970 119.600 -0.269 0.000 2.069 204 M HA 0.297 4.767 4.480 -0.016 0.000 0.349 204 M C -0.303 175.902 176.300 -0.160 0.000 1.194 204 M CA 0.081 55.245 55.300 -0.227 0.000 1.081 204 M CB 1.344 33.770 32.600 -0.291 0.000 1.500 204 M HN -0.222 nan 8.290 nan 0.000 0.438 205 L N 3.761 124.924 121.223 -0.100 0.000 2.331 205 L HA 0.709 5.039 4.340 -0.016 0.000 0.268 205 L C -0.695 176.132 176.870 -0.072 0.000 1.015 205 L CA -1.124 53.669 54.840 -0.079 0.000 0.807 205 L CB 1.779 43.822 42.059 -0.026 0.000 1.293 205 L HN 0.618 nan 8.230 nan 0.000 0.451 206 L N 0.390 121.556 121.223 -0.094 0.000 2.365 206 L HA 0.377 4.707 4.340 -0.016 0.000 0.273 206 L C -0.839 175.995 176.870 -0.060 0.000 1.000 206 L CA -0.867 53.928 54.840 -0.075 0.000 0.819 206 L CB 1.938 43.917 42.059 -0.133 0.000 1.284 206 L HN 0.554 nan 8.230 nan 0.000 0.418 207 D N 0.429 120.823 120.400 -0.010 0.000 2.348 207 D HA 0.125 4.756 4.640 -0.016 0.000 0.249 207 D C 0.742 177.043 176.300 0.001 0.000 1.110 207 D CA -0.925 53.070 54.000 -0.009 0.000 0.967 207 D CB 0.776 41.585 40.800 0.016 0.000 1.139 207 D HN 0.577 nan 8.370 nan 0.000 0.466 208 K N -0.726 119.680 120.400 0.010 0.000 2.520 208 K HA -0.173 4.138 4.320 -0.016 0.000 0.198 208 K C 0.620 177.239 176.600 0.032 0.000 1.045 208 K CA 1.492 57.794 56.287 0.026 0.000 0.934 208 K CB -0.463 32.067 32.500 0.051 0.000 0.766 208 K HN 0.315 nan 8.250 nan 0.000 0.483 209 S N -1.001 114.731 115.700 0.052 0.000 2.568 209 S HA 0.319 4.780 4.470 -0.016 0.000 0.232 209 S C 1.205 175.870 174.600 0.108 0.000 0.975 209 S CA -0.301 57.953 58.200 0.091 0.000 0.949 209 S CB 0.548 63.822 63.200 0.124 0.000 0.829 209 S HN 0.572 nan 8.310 nan 0.000 0.479 210 G N 1.460 110.281 108.800 0.035 0.000 2.155 210 G HA2 -0.253 3.698 3.960 -0.016 0.000 0.257 210 G HA3 -0.253 3.698 3.960 -0.016 0.000 0.257 210 G C 0.035 174.937 174.900 0.003 0.000 0.983 210 G CA 0.388 45.465 45.100 -0.038 0.000 0.676 210 G HN 0.650 nan 8.290 nan 0.000 0.528 211 H N -1.284 117.830 119.070 0.073 0.000 2.523 211 H HA 0.656 5.202 4.556 -0.016 0.000 0.345 211 H C 0.230 175.620 175.328 0.103 0.000 1.261 211 H CA -0.069 56.072 56.048 0.156 0.000 1.343 211 H CB 1.975 31.772 29.762 0.059 0.000 1.650 211 H HN 0.280 nan 8.280 nan 0.000 0.591 212 L N 0.792 122.204 121.223 0.315 0.000 2.334 212 L HA 0.456 4.787 4.340 -0.016 0.000 0.273 212 L C -1.004 176.040 176.870 0.291 0.000 1.013 212 L CA -0.427 54.565 54.840 0.253 0.000 0.816 212 L CB 1.171 43.407 42.059 0.295 0.000 1.278 212 L HN 0.513 nan 8.230 nan 0.000 0.431 213 K N 3.751 124.260 120.400 0.182 0.000 2.533 213 K HA 0.543 4.854 4.320 -0.016 0.000 0.272 213 K C -1.678 174.980 176.600 0.096 0.000 0.985 213 K CA -0.764 55.641 56.287 0.197 0.000 0.876 213 K CB 2.251 34.827 32.500 0.127 0.000 1.452 213 K HN 0.489 nan 8.250 nan 0.000 0.439 214 L N 1.232 122.524 121.223 0.115 0.000 2.307 214 L HA 0.427 4.757 4.340 -0.016 0.000 0.282 214 L C 0.583 177.446 176.870 -0.011 0.000 1.051 214 L CA -0.055 54.744 54.840 -0.068 0.000 0.804 214 L CB 1.543 43.494 42.059 -0.181 0.000 1.197 214 L HN 0.906 nan 8.230 nan 0.000 0.431 215 A N 1.357 124.077 122.820 -0.167 0.000 2.358 215 A HA 0.148 4.458 4.320 -0.016 0.000 0.223 215 A C 0.083 177.635 177.584 -0.053 0.000 1.218 215 A CA 0.092 52.116 52.037 -0.022 0.000 0.942 215 A CB 0.228 19.218 19.000 -0.015 0.000 1.005 215 A HN 0.687 nan 8.150 nan 0.000 0.514 216 D N -1.532 118.673 120.400 -0.324 0.000 2.896 216 D HA 0.496 5.127 4.640 -0.016 0.000 0.241 216 D C -1.339 174.698 176.300 -0.439 0.000 1.188 216 D CA -0.318 53.573 54.000 -0.181 0.000 0.879 216 D CB 1.226 41.971 40.800 -0.092 0.000 1.553 216 D HN 0.037 nan 8.370 nan 0.000 0.515 217 F N 1.276 121.265 119.950 0.064 0.000 2.772 217 F HA 0.278 4.796 4.527 -0.016 0.000 0.316 217 F C 2.049 177.853 175.800 0.006 0.000 1.114 217 F CA -0.476 57.519 58.000 -0.008 0.000 1.191 217 F CB 1.212 40.203 39.000 -0.015 0.000 1.065 217 F HN 0.533 nan 8.300 nan 0.000 0.534 218 G N 0.626 109.543 108.800 0.194 0.000 2.469 218 G HA2 -0.340 3.611 3.960 -0.016 0.000 0.220 218 G HA3 -0.340 3.611 3.960 -0.016 0.000 0.220 218 G C 1.808 176.771 174.900 0.105 0.000 1.136 218 G CA 1.939 47.204 45.100 0.275 0.000 0.759 218 G HN 0.393 nan 8.290 nan 0.000 0.562 219 T N -1.895 112.613 114.554 -0.076 0.000 3.035 219 T HA 0.007 4.347 4.350 -0.016 0.000 0.268 219 T C 1.380 176.038 174.700 -0.069 0.000 1.109 219 T CA 0.401 62.432 62.100 -0.115 0.000 1.119 219 T CB -0.825 67.917 68.868 -0.209 0.000 0.900 219 T HN 0.155 nan 8.240 nan 0.000 0.503 220 C N 2.025 121.284 119.300 -0.068 0.000 2.608 220 C HA 0.461 4.911 4.460 -0.016 0.000 0.407 220 C C 0.371 175.481 174.990 0.201 0.000 1.322 220 C CA -0.414 58.646 59.018 0.069 0.000 1.778 220 C CB -1.062 26.729 27.740 0.086 0.000 2.654 220 C HN 0.805 nan 8.230 nan 0.000 0.622 221 M N 2.472 122.246 119.600 0.290 0.000 2.277 221 M HA 0.516 4.987 4.480 -0.016 0.000 0.282 221 M C -0.370 176.051 176.300 0.201 0.000 1.074 221 M CA -0.285 55.157 55.300 0.236 0.000 0.954 221 M CB 1.096 33.768 32.600 0.119 0.000 1.672 221 M HN 0.643 nan 8.290 nan 0.000 0.471 222 K N 5.157 125.594 120.400 0.063 0.000 2.412 222 K HA 0.501 4.812 4.320 -0.016 0.000 0.281 222 K C -0.425 176.069 176.600 -0.177 0.000 1.027 222 K CA 0.087 56.195 56.287 -0.299 0.000 0.989 222 K CB -0.263 32.018 32.500 -0.366 0.000 0.935 222 K HN 0.822 nan 8.250 nan 0.000 0.475 223 M N 1.520 121.004 119.600 -0.194 0.000 2.318 223 M HA 0.303 4.773 4.480 -0.016 0.000 0.347 223 M C 0.394 176.626 176.300 -0.112 0.000 1.175 223 M CA -0.687 54.545 55.300 -0.114 0.000 1.075 223 M CB 0.937 33.494 32.600 -0.070 0.000 1.614 223 M HN 0.799 nan 8.290 nan 0.000 0.456 224 N N 2.509 121.161 118.700 -0.079 0.000 2.255 224 N HA 0.140 4.870 4.740 -0.016 0.000 0.253 224 N C 0.143 175.622 175.510 -0.053 0.000 1.313 224 N CA -0.879 52.130 53.050 -0.067 0.000 0.912 224 N CB 0.706 39.161 38.487 -0.053 0.000 1.145 224 N HN 0.658 nan 8.380 nan 0.000 0.511 225 K N -0.784 119.590 120.400 -0.044 0.000 2.103 225 K HA -0.205 4.105 4.320 -0.016 0.000 0.207 225 K C 2.104 178.692 176.600 -0.019 0.000 1.048 225 K CA 2.177 58.444 56.287 -0.033 0.000 0.930 225 K CB -0.753 31.729 32.500 -0.029 0.000 0.716 225 K HN 0.833 nan 8.250 nan 0.000 0.444 226 E N 0.648 120.841 120.200 -0.011 0.000 2.511 226 E HA 0.077 4.417 4.350 -0.016 0.000 0.196 226 E C 1.257 177.863 176.600 0.009 0.000 1.066 226 E CA 0.829 57.233 56.400 0.007 0.000 0.871 226 E CB -0.622 29.092 29.700 0.022 0.000 0.863 226 E HN 0.483 nan 8.360 nan 0.000 0.520 227 G N -1.274 107.522 108.800 -0.007 0.000 2.157 227 G HA2 -0.147 3.804 3.960 -0.016 0.000 0.239 227 G HA3 -0.147 3.804 3.960 -0.016 0.000 0.239 227 G C 0.247 175.138 174.900 -0.015 0.000 0.982 227 G CA 0.472 45.562 45.100 -0.017 0.000 0.650 227 G HN 0.437 nan 8.290 nan 0.000 0.527 228 M N 0.082 119.684 119.600 0.004 0.000 2.705 228 M HA 0.809 5.280 4.480 -0.016 0.000 0.311 228 M C 0.254 176.539 176.300 -0.026 0.000 1.214 228 M CA -0.780 54.528 55.300 0.014 0.000 0.920 228 M CB 2.503 35.193 32.600 0.151 0.000 1.687 228 M HN 0.846 nan 8.290 nan 0.000 0.481 229 V N -0.236 119.617 119.914 -0.102 0.000 3.130 229 V HA 0.816 4.926 4.120 -0.016 0.000 0.310 229 V C -1.636 174.337 176.094 -0.202 0.000 1.158 229 V CA -0.918 61.284 62.300 -0.163 0.000 1.029 229 V CB 2.225 33.917 31.823 -0.218 0.000 1.057 229 V HN 0.923 nan 8.190 nan 0.000 0.436 230 R N 2.047 122.461 120.500 -0.143 0.000 2.451 230 R HA 0.755 5.085 4.340 -0.016 0.000 0.307 230 R C -1.801 174.453 176.300 -0.076 0.000 0.965 230 R CA -0.211 55.844 56.100 -0.076 0.000 0.865 230 R CB 1.320 31.590 30.300 -0.050 0.000 1.174 230 R HN 1.011 nan 8.270 nan 0.000 0.455 231 C N 6.896 126.169 119.300 -0.044 0.000 2.455 231 C HA 0.244 4.694 4.460 -0.016 0.000 0.321 231 C C 1.079 176.122 174.990 0.088 0.000 1.102 231 C CA -0.685 58.351 59.018 0.030 0.000 1.413 231 C CB 0.442 28.223 27.740 0.067 0.000 1.952 231 C HN 1.080 nan 8.230 nan 0.000 0.428 232 D N 2.863 123.295 120.400 0.054 0.000 2.156 232 D HA -0.179 4.451 4.640 -0.016 0.000 0.190 232 D C 0.916 177.253 176.300 0.062 0.000 0.998 232 D CA 1.969 56.001 54.000 0.054 0.000 0.842 232 D CB -0.713 40.105 40.800 0.030 0.000 0.974 232 D HN 0.595 nan 8.370 nan 0.000 0.447 233 T N -0.682 113.902 114.554 0.050 0.000 2.762 233 T HA 0.591 4.931 4.350 -0.016 0.000 0.303 233 T C -0.219 174.517 174.700 0.060 0.000 0.977 233 T CA -0.700 61.427 62.100 0.045 0.000 0.961 233 T CB 0.906 69.789 68.868 0.026 0.000 0.944 233 T HN 0.420 nan 8.240 nan 0.000 0.481 234 A N 4.421 127.282 122.820 0.067 0.000 2.282 234 A HA 0.830 5.140 4.320 -0.016 0.000 0.319 234 A C 0.442 178.047 177.584 0.035 0.000 1.121 234 A CA -0.699 51.389 52.037 0.086 0.000 0.836 234 A CB 0.866 19.923 19.000 0.095 0.000 1.146 234 A HN 1.210 nan 8.150 nan 0.000 0.494 235 V N -1.097 118.839 119.914 0.035 0.000 3.284 235 V HA 1.036 5.147 4.120 -0.016 0.000 0.309 235 V C 0.678 176.764 176.094 -0.013 0.000 1.190 235 V CA -0.138 62.163 62.300 0.001 0.000 1.038 235 V CB 0.592 32.410 31.823 -0.008 0.000 1.198 235 V HN 2.385 nan 8.190 nan 0.000 0.465 236 G N -0.506 108.284 108.800 -0.017 0.000 2.315 236 G HA2 0.344 4.295 3.960 -0.016 0.000 0.296 236 G HA3 0.344 4.295 3.960 -0.016 0.000 0.296 236 G C -0.765 174.149 174.900 0.023 0.000 1.289 236 G CA -0.135 44.966 45.100 0.003 0.000 0.996 236 G HN 1.017 nan 8.290 nan 0.000 0.487 237 T N 2.224 116.827 114.554 0.082 0.000 2.848 237 T HA 0.615 4.955 4.350 -0.016 0.000 0.285 237 T C -1.359 173.433 174.700 0.152 0.000 0.995 237 T CA -0.627 61.546 62.100 0.122 0.000 0.970 237 T CB 2.317 71.284 68.868 0.164 0.000 0.976 237 T HN 0.279 nan 8.240 nan 0.000 0.441 238 P HA -0.232 nan 4.420 nan 0.000 0.227 238 P C 0.527 177.886 177.300 0.098 0.000 1.141 238 P CA 1.734 64.893 63.100 0.098 0.000 0.964 238 P CB 0.221 31.975 31.700 0.090 0.000 0.784 239 D N -3.229 117.205 120.400 0.056 0.000 2.149 239 D HA -0.075 4.555 4.640 -0.016 0.000 0.206 239 D C 1.225 177.478 176.300 -0.078 0.000 0.967 239 D CA 0.833 54.776 54.000 -0.094 0.000 0.848 239 D CB -0.714 39.853 40.800 -0.389 0.000 0.998 239 D HN 0.295 nan 8.370 nan 0.000 0.474 240 Y N 0.626 121.032 120.300 0.176 0.000 2.465 240 Y HA 0.237 4.777 4.550 -0.016 0.000 0.311 240 Y C 0.582 176.631 175.900 0.249 0.000 1.204 240 Y CA -0.450 57.767 58.100 0.194 0.000 1.272 240 Y CB -0.534 37.983 38.460 0.096 0.000 1.083 240 Y HN -0.001 nan 8.280 nan 0.000 0.508 241 I N -0.263 120.488 120.570 0.302 0.000 2.581 241 I HA 0.157 4.317 4.170 -0.016 0.000 0.288 241 I C 0.625 176.744 176.117 0.003 0.000 1.047 241 I CA -0.124 61.261 61.300 0.141 0.000 1.374 241 I CB 0.839 38.855 38.000 0.026 0.000 1.423 241 I HN -0.015 nan 8.210 nan 0.000 0.549 242 S N 7.404 122.931 115.700 -0.287 0.000 2.584 242 S HA 0.426 4.886 4.470 -0.016 0.000 0.273 242 S C -1.560 172.543 174.600 -0.827 0.000 1.311 242 S CA -1.366 56.272 58.200 -0.936 0.000 1.034 242 S CB 1.119 63.989 63.200 -0.551 0.000 0.939 242 S HN 0.572 nan 8.310 nan 0.000 0.513 243 P HA -0.027 nan 4.420 nan 0.000 0.218 243 P C 0.666 177.691 177.300 -0.459 0.000 1.152 243 P CA 1.005 63.695 63.100 -0.684 0.000 0.826 243 P CB 0.011 31.273 31.700 -0.729 0.000 0.790 244 E N 0.436 120.363 120.200 -0.455 0.000 2.058 244 E HA -0.122 4.219 4.350 -0.016 0.000 0.194 244 E C 2.145 178.528 176.600 -0.362 0.000 0.997 244 E CA 1.080 57.288 56.400 -0.320 0.000 0.801 244 E CB -1.528 28.007 29.700 -0.275 0.000 0.746 244 E HN -0.017 nan 8.360 nan 0.000 0.450 245 V N 0.990 120.556 119.914 -0.579 0.000 2.568 245 V HA -0.214 3.897 4.120 -0.016 0.000 0.253 245 V C 2.044 177.944 176.094 -0.322 0.000 1.072 245 V CA 1.324 63.193 62.300 -0.719 0.000 1.084 245 V CB -0.381 31.004 31.823 -0.729 0.000 0.676 245 V HN 0.199 nan 8.190 nan 0.000 0.469 246 L N 1.140 122.206 121.223 -0.262 0.000 2.049 246 L HA 0.007 4.337 4.340 -0.016 0.000 0.203 246 L C 1.839 178.690 176.870 -0.033 0.000 1.074 246 L CA 1.581 56.348 54.840 -0.120 0.000 0.749 246 L CB -0.647 41.319 42.059 -0.155 0.000 0.907 246 L HN 0.428 nan 8.230 nan 0.000 0.439 247 K N 0.590 120.950 120.400 -0.066 0.000 2.243 247 K HA 0.196 4.506 4.320 -0.016 0.000 0.232 247 K C -0.632 175.970 176.600 0.004 0.000 1.237 247 K CA 0.187 56.470 56.287 -0.006 0.000 1.161 247 K CB -0.468 32.011 32.500 -0.034 0.000 1.505 247 K HN 0.114 nan 8.250 nan 0.000 0.271 248 S N 2.572 118.285 115.700 0.023 0.000 2.500 248 S HA 0.303 4.763 4.470 -0.016 0.000 0.301 248 S C -0.992 173.637 174.600 0.049 0.000 1.092 248 S CA -0.818 57.415 58.200 0.055 0.000 1.030 248 S CB 1.643 64.894 63.200 0.084 0.000 1.031 248 S HN 0.720 nan 8.310 nan 0.000 0.483 249 Q N 0.925 120.757 119.800 0.053 0.000 2.869 249 Q HA 0.341 4.671 4.340 -0.016 0.000 0.322 249 Q C -0.335 175.687 176.000 0.037 0.000 0.832 249 Q CA -0.940 54.886 55.803 0.037 0.000 0.791 249 Q CB 0.477 29.230 28.738 0.024 0.000 1.412 249 Q HN 0.732 nan 8.270 nan 0.000 0.483 250 G N 0.097 108.911 108.800 0.024 0.000 2.326 250 G HA2 0.339 4.289 3.960 -0.016 0.000 0.286 250 G HA3 0.339 4.289 3.960 -0.016 0.000 0.286 250 G C 0.577 175.489 174.900 0.020 0.000 0.927 250 G CA 1.211 46.321 45.100 0.018 0.000 1.553 250 G HN 1.182 nan 8.290 nan 0.000 0.415 251 G N 2.019 110.835 108.800 0.027 0.000 2.249 251 G HA2 -0.051 3.900 3.960 -0.016 0.000 0.089 251 G HA3 -0.051 3.900 3.960 -0.016 0.000 0.089 251 G C -0.734 174.201 174.900 0.058 0.000 1.206 251 G CA -0.163 44.957 45.100 0.033 0.000 1.190 251 G HN 0.646 nan 8.290 nan 0.000 0.454 252 D N 1.283 121.727 120.400 0.074 0.000 2.359 252 D HA 0.504 5.134 4.640 -0.016 0.000 0.250 252 D C 0.782 177.163 176.300 0.134 0.000 1.264 252 D CA 1.200 55.273 54.000 0.122 0.000 0.911 252 D CB 0.319 41.184 40.800 0.107 0.000 1.056 252 D HN 0.937 nan 8.370 nan 0.000 0.499 253 G N 3.386 112.292 108.800 0.178 0.000 4.803 253 G HA2 0.170 4.120 3.960 -0.016 0.000 0.266 253 G HA3 0.170 4.120 3.960 -0.016 0.000 0.266 253 G C -1.063 173.991 174.900 0.256 0.000 1.111 253 G CA -0.528 44.702 45.100 0.217 0.000 0.874 253 G HN 0.461 nan 8.290 nan 0.000 0.555 254 Y N 0.966 121.325 120.300 0.099 0.000 2.391 254 Y HA 0.787 5.327 4.550 -0.016 0.000 0.341 254 Y C -1.290 174.640 175.900 0.051 0.000 0.965 254 Y CA -2.010 56.047 58.100 -0.071 0.000 1.067 254 Y CB 1.326 39.738 38.460 -0.080 0.000 1.199 254 Y HN 0.292 nan 8.280 nan 0.000 0.450 255 Y N 2.165 122.306 120.300 -0.265 0.000 2.677 255 Y HA 0.857 5.398 4.550 -0.016 0.000 0.334 255 Y C -0.177 175.634 175.900 -0.148 0.000 1.196 255 Y CA -1.272 56.654 58.100 -0.290 0.000 1.059 255 Y CB 0.682 39.037 38.460 -0.175 0.000 1.315 255 Y HN 0.839 nan 8.280 nan 0.000 0.455 256 G N 0.523 109.360 108.800 0.061 0.000 2.849 256 G HA2 0.418 4.369 3.960 -0.016 0.000 0.174 256 G HA3 0.418 4.369 3.960 -0.016 0.000 0.174 256 G C 0.173 175.117 174.900 0.073 0.000 1.370 256 G CA -0.616 44.500 45.100 0.027 0.000 1.040 256 G HN 0.898 nan 8.290 nan 0.000 0.582 257 R N -0.481 120.015 120.500 -0.006 0.000 2.223 257 R HA 0.107 4.437 4.340 -0.016 0.000 0.198 257 R C 1.613 177.866 176.300 -0.078 0.000 0.984 257 R CA 1.126 57.163 56.100 -0.105 0.000 1.018 257 R CB -0.155 29.884 30.300 -0.435 0.000 0.945 257 R HN 0.421 nan 8.270 nan 0.000 0.479 258 E N 2.262 122.535 120.200 0.122 0.000 2.463 258 E HA -0.168 4.173 4.350 -0.016 0.000 0.201 258 E C 1.653 178.387 176.600 0.224 0.000 1.045 258 E CA 1.191 57.819 56.400 0.380 0.000 0.872 258 E CB -0.783 29.176 29.700 0.430 0.000 0.797 258 E HN 0.589 nan 8.360 nan 0.000 0.538 259 C N -0.309 119.037 119.300 0.077 0.000 2.435 259 C HA -0.003 4.448 4.460 -0.016 0.000 0.279 259 C C 2.035 177.057 174.990 0.052 0.000 1.321 259 C CA 0.554 59.592 59.018 0.032 0.000 1.752 259 C CB -0.470 27.207 27.740 -0.104 0.000 1.959 259 C HN 0.144 nan 8.230 nan 0.000 0.500 260 D N 0.679 121.036 120.400 -0.070 0.000 2.092 260 D HA -0.133 4.498 4.640 -0.016 0.000 0.193 260 D C 1.948 178.146 176.300 -0.169 0.000 0.994 260 D CA 1.652 55.548 54.000 -0.172 0.000 0.828 260 D CB -0.632 39.967 40.800 -0.335 0.000 0.963 260 D HN 0.796 nan 8.370 nan 0.000 0.450 261 W N 0.893 122.191 121.300 -0.004 0.000 2.325 261 W HA -0.196 4.454 4.660 -0.016 0.000 0.299 261 W C 2.482 178.805 176.519 -0.326 0.000 1.215 261 W CA 0.178 57.357 57.345 -0.277 0.000 1.244 261 W CB -0.526 28.861 29.460 -0.123 0.000 1.140 261 W HN 0.148 nan 8.180 nan 0.000 0.523 262 W N 1.500 122.833 121.300 0.055 0.000 2.353 262 W HA -0.237 4.413 4.660 -0.016 0.000 0.319 262 W C 2.040 178.582 176.519 0.038 0.000 1.207 262 W CA 2.289 59.667 57.345 0.056 0.000 1.291 262 W CB -1.108 28.367 29.460 0.024 0.000 1.159 262 W HN -0.233 nan 8.180 nan 0.000 0.478 263 S N 1.096 116.994 115.700 0.331 0.000 2.372 263 S HA -0.251 4.209 4.470 -0.016 0.000 0.227 263 S C 1.903 176.572 174.600 0.116 0.000 1.044 263 S CA 2.067 60.418 58.200 0.252 0.000 1.050 263 S CB -0.968 62.339 63.200 0.177 0.000 0.901 263 S HN 0.188 nan 8.310 nan 0.000 0.447 264 V N 1.454 121.376 119.914 0.013 0.000 2.287 264 V HA -0.193 3.918 4.120 -0.016 0.000 0.248 264 V C 2.615 178.766 176.094 0.096 0.000 1.053 264 V CA 2.070 64.406 62.300 0.060 0.000 1.027 264 V CB -1.472 30.322 31.823 -0.049 0.000 0.646 264 V HN 0.614 nan 8.190 nan 0.000 0.447 265 G N -0.518 108.237 108.800 -0.074 0.000 2.469 265 G HA2 -0.235 3.716 3.960 -0.016 0.000 0.220 265 G HA3 -0.235 3.716 3.960 -0.016 0.000 0.220 265 G C 1.662 176.595 174.900 0.054 0.000 1.136 265 G CA 1.316 46.506 45.100 0.150 0.000 0.759 265 G HN 0.398 nan 8.290 nan 0.000 0.562 266 V N 0.790 120.674 119.914 -0.050 0.000 2.255 266 V HA -0.186 3.924 4.120 -0.016 0.000 0.247 266 V C 2.339 178.614 176.094 0.301 0.000 1.051 266 V CA 1.828 64.151 62.300 0.037 0.000 1.018 266 V CB -0.795 31.081 31.823 0.089 0.000 0.641 266 V HN 0.339 nan 8.190 nan 0.000 0.445 267 F N 0.435 120.511 119.950 0.210 0.000 2.039 267 F HA -0.307 4.210 4.527 -0.016 0.000 0.296 267 F C 2.273 178.178 175.800 0.176 0.000 1.119 267 F CA 2.050 60.179 58.000 0.216 0.000 1.211 267 F CB -1.024 38.046 39.000 0.117 0.000 0.956 267 F HN 0.063 nan 8.300 nan 0.000 0.496 268 L N -1.124 120.135 121.223 0.061 0.000 1.989 268 L HA -0.315 4.016 4.340 -0.016 0.000 0.211 268 L C 2.583 179.447 176.870 -0.010 0.000 1.071 268 L CA 2.043 56.797 54.840 -0.143 0.000 0.749 268 L CB -0.886 41.129 42.059 -0.073 0.000 0.890 268 L HN 0.348 nan 8.230 nan 0.000 0.431 269 Y N 1.043 121.325 120.300 -0.030 0.000 2.069 269 Y HA -0.431 4.109 4.550 -0.016 0.000 0.278 269 Y C 2.615 178.518 175.900 0.005 0.000 1.175 269 Y CA 2.433 60.519 58.100 -0.024 0.000 1.134 269 Y CB -0.291 38.119 38.460 -0.084 0.000 0.965 269 Y HN 0.400 nan 8.280 nan 0.000 0.498 270 E N -0.188 120.128 120.200 0.194 0.000 2.130 270 E HA -0.318 4.022 4.350 -0.016 0.000 0.196 270 E C 2.246 178.878 176.600 0.053 0.000 0.998 270 E CA 2.063 58.553 56.400 0.149 0.000 0.806 270 E CB -0.389 29.511 29.700 0.335 0.000 0.738 270 E HN 0.645 nan 8.360 nan 0.000 0.459 271 M N -0.352 119.267 119.600 0.033 0.000 2.236 271 M HA -0.008 4.462 4.480 -0.016 0.000 0.266 271 M C 1.834 178.120 176.300 -0.024 0.000 1.070 271 M CA 1.018 56.327 55.300 0.016 0.000 1.137 271 M CB 0.192 32.740 32.600 -0.087 0.000 1.378 271 M HN 0.224 nan 8.290 nan 0.000 0.426 272 L N -1.504 119.668 121.223 -0.085 0.000 2.162 272 L HA -0.061 4.269 4.340 -0.016 0.000 0.205 272 L C 2.173 178.954 176.870 -0.148 0.000 1.086 272 L CA 0.366 55.150 54.840 -0.093 0.000 0.778 272 L CB -0.525 41.487 42.059 -0.079 0.000 0.928 272 L HN 0.097 nan 8.230 nan 0.000 0.446 273 V N -0.076 119.667 119.914 -0.285 0.000 2.302 273 V HA 0.023 4.133 4.120 -0.016 0.000 0.243 273 V C 1.701 177.696 176.094 -0.165 0.000 1.036 273 V CA 1.826 63.937 62.300 -0.314 0.000 1.020 273 V CB -0.504 30.913 31.823 -0.677 0.000 0.657 273 V HN 0.696 nan 8.190 nan 0.000 0.453 274 G N -0.362 108.363 108.800 -0.125 0.000 2.192 274 G HA2 -0.129 3.821 3.960 -0.016 0.000 0.193 274 G HA3 -0.129 3.821 3.960 -0.016 0.000 0.193 274 G C -0.323 174.557 174.900 -0.034 0.000 0.999 274 G CA 0.118 45.190 45.100 -0.046 0.000 0.659 274 G HN 0.508 nan 8.290 nan 0.000 0.503 275 D N -0.564 119.811 120.400 -0.041 0.000 2.655 275 D HA 0.562 5.193 4.640 -0.016 0.000 0.229 275 D C 0.066 176.434 176.300 0.114 0.000 1.229 275 D CA 0.017 54.022 54.000 0.008 0.000 0.807 275 D CB 1.285 42.100 40.800 0.025 0.000 1.514 275 D HN -0.008 nan 8.370 nan 0.000 0.444 276 T N 2.948 117.559 114.554 0.095 0.000 2.908 276 T HA 0.108 4.448 4.350 -0.016 0.000 0.301 276 T C -1.463 173.296 174.700 0.100 0.000 1.019 276 T CA -0.609 61.549 62.100 0.095 0.000 1.152 276 T CB 0.818 69.700 68.868 0.023 0.000 0.966 276 T HN 0.254 nan 8.240 nan 0.000 0.540 277 P HA -0.052 nan 4.420 nan 0.000 0.229 277 P C 0.124 176.650 177.300 -1.290 0.000 1.150 277 P CA 1.135 63.478 63.100 -1.262 0.000 0.765 277 P CB 0.015 30.651 31.700 -1.775 0.000 0.783 278 F N -3.141 116.763 119.950 -0.076 0.000 2.608 278 F HA 0.220 4.737 4.527 -0.016 0.000 0.383 278 F C 0.344 176.168 175.800 0.040 0.000 1.371 278 F CA -1.351 56.629 58.000 -0.033 0.000 1.123 278 F CB -0.662 38.327 39.000 -0.019 0.000 1.207 278 F HN -0.240 nan 8.300 nan 0.000 0.512 279 Y N 2.635 122.964 120.300 0.050 0.000 2.480 279 Y HA 0.586 5.126 4.550 -0.016 0.000 0.338 279 Y C -0.193 175.741 175.900 0.058 0.000 1.220 279 Y CA -0.898 57.232 58.100 0.050 0.000 1.430 279 Y CB 0.669 39.149 38.460 0.032 0.000 1.311 279 Y HN 0.253 nan 8.280 nan 0.000 0.575 280 A N 5.346 127.625 122.820 -0.902 0.000 2.540 280 A HA 0.280 4.590 4.320 -0.016 0.000 0.297 280 A C 0.159 177.240 177.584 -0.838 0.000 1.056 280 A CA -0.443 51.109 52.037 -0.808 0.000 0.700 280 A CB 0.802 19.637 19.000 -0.276 0.000 1.280 280 A HN 0.823 nan 8.150 nan 0.000 0.398 281 D N 0.735 120.778 120.400 -0.594 0.000 2.149 281 D HA -0.075 4.555 4.640 -0.016 0.000 0.198 281 D C 0.769 177.025 176.300 -0.072 0.000 0.990 281 D CA 1.652 55.528 54.000 -0.208 0.000 0.839 281 D CB 0.315 41.071 40.800 -0.074 0.000 0.948 281 D HN 0.400 nan 8.370 nan 0.000 0.460 282 S N -0.297 115.350 115.700 -0.088 0.000 2.562 282 S HA 0.218 4.679 4.470 -0.016 0.000 0.275 282 S C 1.449 176.036 174.600 -0.023 0.000 1.281 282 S CA -0.698 57.481 58.200 -0.034 0.000 1.045 282 S CB 1.197 64.379 63.200 -0.029 0.000 0.962 282 S HN 0.033 nan 8.310 nan 0.000 0.503 283 L N 4.528 125.757 121.223 0.010 0.000 1.988 283 L HA -0.089 4.241 4.340 -0.016 0.000 0.207 283 L C 2.635 179.534 176.870 0.048 0.000 1.071 283 L CA 1.550 56.412 54.840 0.036 0.000 0.744 283 L CB -1.055 41.024 42.059 0.033 0.000 0.893 283 L HN 0.785 nan 8.230 nan 0.000 0.433 284 V N -1.275 118.652 119.914 0.021 0.000 2.357 284 V HA -0.290 3.821 4.120 -0.016 0.000 0.257 284 V C 2.283 178.451 176.094 0.123 0.000 1.082 284 V CA 2.209 64.531 62.300 0.038 0.000 1.078 284 V CB -2.009 29.803 31.823 -0.019 0.000 0.663 284 V HN 0.483 nan 8.190 nan 0.000 0.455 285 G N 0.911 109.743 108.800 0.054 0.000 2.459 285 G HA2 -0.306 3.645 3.960 -0.016 0.000 0.217 285 G HA3 -0.306 3.645 3.960 -0.016 0.000 0.217 285 G C 1.765 176.694 174.900 0.048 0.000 1.183 285 G CA 2.393 47.512 45.100 0.031 0.000 0.776 285 G HN 0.770 nan 8.290 nan 0.000 0.552 286 T N -1.131 113.453 114.554 0.050 0.000 2.737 286 T HA -0.293 4.048 4.350 -0.016 0.000 0.269 286 T C 2.055 176.800 174.700 0.075 0.000 1.040 286 T CA 1.573 63.725 62.100 0.086 0.000 1.142 286 T CB -0.554 68.385 68.868 0.120 0.000 0.861 286 T HN 0.406 nan 8.240 nan 0.000 0.456 287 Y N 3.545 123.830 120.300 -0.025 0.000 2.036 287 Y HA -0.232 4.308 4.550 -0.016 0.000 0.273 287 Y C 2.818 178.671 175.900 -0.080 0.000 1.135 287 Y CA 2.348 60.415 58.100 -0.055 0.000 1.106 287 Y CB -0.852 37.580 38.460 -0.047 0.000 0.976 287 Y HN 0.350 nan 8.280 nan 0.000 0.483 288 S N -0.223 115.397 115.700 -0.134 0.000 2.399 288 S HA -0.247 4.213 4.470 -0.016 0.000 0.231 288 S C 2.023 176.498 174.600 -0.208 0.000 1.022 288 S CA 1.470 59.520 58.200 -0.250 0.000 0.983 288 S CB -0.617 62.591 63.200 0.014 0.000 0.803 288 S HN 0.550 nan 8.310 nan 0.000 0.480 289 K N 0.936 121.268 120.400 -0.113 0.000 2.147 289 K HA 0.088 4.399 4.320 -0.016 0.000 0.205 289 K C 1.968 178.447 176.600 -0.202 0.000 1.049 289 K CA 1.430 57.686 56.287 -0.051 0.000 0.936 289 K CB -0.297 32.246 32.500 0.071 0.000 0.722 289 K HN 0.460 nan 8.250 nan 0.000 0.446 290 I N 0.436 120.762 120.570 -0.408 0.000 2.202 290 I HA -0.264 3.897 4.170 -0.016 0.000 0.242 290 I C 2.019 177.896 176.117 -0.400 0.000 1.091 290 I CA 0.803 61.692 61.300 -0.686 0.000 1.368 290 I CB -0.198 37.489 38.000 -0.522 0.000 1.058 290 I HN 0.238 nan 8.210 nan 0.000 0.410 291 M N -0.174 119.189 119.600 -0.395 0.000 2.267 291 M HA -0.190 4.281 4.480 -0.016 0.000 0.263 291 M C 1.321 177.519 176.300 -0.170 0.000 1.063 291 M CA 1.537 56.663 55.300 -0.290 0.000 1.090 291 M CB -1.434 30.936 32.600 -0.385 0.000 1.392 291 M HN 0.313 nan 8.290 nan 0.000 0.422 292 N N 0.092 118.693 118.700 -0.164 0.000 2.295 292 N HA -0.020 4.710 4.740 -0.016 0.000 0.221 292 N C 1.296 176.735 175.510 -0.118 0.000 1.129 292 N CA -0.175 52.789 53.050 -0.143 0.000 0.836 292 N CB 0.179 38.614 38.487 -0.086 0.000 1.040 292 N HN 0.495 nan 8.380 nan 0.000 0.494 293 H N 0.603 119.634 119.070 -0.066 0.000 2.357 293 H HA -0.171 4.376 4.556 -0.016 0.000 0.296 293 H C 1.395 176.806 175.328 0.138 0.000 1.108 293 H CA 1.219 57.329 56.048 0.103 0.000 1.273 293 H CB -0.216 29.665 29.762 0.199 0.000 1.367 293 H HN 0.048 nan 8.280 nan 0.000 0.498 294 K N 1.079 121.247 120.400 -0.387 0.000 2.228 294 K HA -0.194 4.117 4.320 -0.016 0.000 0.205 294 K C 1.093 177.670 176.600 -0.038 0.000 1.045 294 K CA 2.134 58.321 56.287 -0.167 0.000 0.931 294 K CB -0.047 32.310 32.500 -0.239 0.000 0.727 294 K HN 0.778 nan 8.250 nan 0.000 0.458 295 N N -2.970 115.708 118.700 -0.037 0.000 2.184 295 N HA 0.111 4.841 4.740 -0.016 0.000 0.234 295 N C 0.418 175.936 175.510 0.014 0.000 1.282 295 N CA -0.218 52.827 53.050 -0.008 0.000 0.877 295 N CB 1.026 39.499 38.487 -0.023 0.000 1.184 295 N HN -0.203 nan 8.380 nan 0.000 0.510 296 S N -0.119 115.623 115.700 0.071 0.000 2.503 296 S HA 0.295 4.755 4.470 -0.016 0.000 0.215 296 S C 0.426 175.051 174.600 0.042 0.000 1.003 296 S CA -0.435 57.835 58.200 0.117 0.000 0.910 296 S CB 0.098 63.460 63.200 0.270 0.000 0.790 296 S HN 0.301 nan 8.310 nan 0.000 0.514 297 L N 2.910 124.136 121.223 0.006 0.000 2.416 297 L HA 0.270 4.601 4.340 -0.016 0.000 0.272 297 L C 0.584 177.207 176.870 -0.412 0.000 1.161 297 L CA 0.236 54.923 54.840 -0.254 0.000 0.845 297 L CB 0.794 42.772 42.059 -0.135 0.000 1.119 297 L HN 0.296 nan 8.230 nan 0.000 0.464 298 T N -0.488 113.593 114.554 -0.788 0.000 2.693 298 T HA 0.687 5.028 4.350 -0.016 0.000 0.304 298 T C -1.118 172.853 174.700 -1.214 0.000 1.471 298 T CA -0.808 60.838 62.100 -0.755 0.000 0.993 298 T CB 1.536 70.248 68.868 -0.260 0.000 1.554 298 T HN 0.185 nan 8.240 nan 0.000 0.496 299 F N -1.121 118.883 119.950 0.091 0.000 2.639 299 F HA 0.589 5.106 4.527 -0.016 0.000 0.326 299 F C -2.961 172.866 175.800 0.044 0.000 1.150 299 F CA -1.933 56.124 58.000 0.095 0.000 1.057 299 F CB 0.083 39.132 39.000 0.081 0.000 1.300 299 F HN 0.437 nan 8.300 nan 0.000 0.486 300 P HA 0.112 nan 4.420 nan 0.000 0.262 300 P C -0.384 176.979 177.300 0.105 0.000 1.182 300 P CA -0.058 63.106 63.100 0.107 0.000 0.761 300 P CB 0.430 32.167 31.700 0.062 0.000 0.795 301 D N 1.283 121.732 120.400 0.081 0.000 2.826 301 D HA 0.002 4.633 4.640 -0.016 0.000 0.229 301 D C -0.575 175.742 176.300 0.028 0.000 1.091 301 D CA 0.287 54.321 54.000 0.058 0.000 1.061 301 D CB -0.878 39.950 40.800 0.047 0.000 1.155 301 D HN 0.158 nan 8.370 nan 0.000 0.450 302 D N 0.501 120.914 120.400 0.023 0.000 2.427 302 D HA 0.047 4.677 4.640 -0.016 0.000 0.226 302 D C 0.304 176.594 176.300 -0.016 0.000 1.076 302 D CA -0.511 53.489 54.000 -0.000 0.000 0.849 302 D CB 0.701 41.499 40.800 -0.004 0.000 1.052 302 D HN 0.083 nan 8.370 nan 0.000 0.515 303 N N 1.535 120.222 118.700 -0.023 0.000 2.586 303 N HA -0.109 4.622 4.740 -0.016 0.000 0.206 303 N C 0.694 176.177 175.510 -0.044 0.000 1.377 303 N CA 0.107 53.134 53.050 -0.037 0.000 0.871 303 N CB 0.224 38.691 38.487 -0.034 0.000 1.107 303 N HN 0.279 nan 8.380 nan 0.000 0.462 304 D N -0.800 119.574 120.400 -0.042 0.000 2.324 304 D HA -0.040 4.591 4.640 -0.016 0.000 0.235 304 D C -0.103 176.166 176.300 -0.053 0.000 1.095 304 D CA 0.026 53.997 54.000 -0.048 0.000 0.871 304 D CB 0.022 40.793 40.800 -0.048 0.000 0.906 304 D HN 0.153 nan 8.370 nan 0.000 0.522 305 I N 0.490 121.024 120.570 -0.060 0.000 2.525 305 I HA 0.174 4.334 4.170 -0.016 0.000 0.301 305 I C 0.639 176.718 176.117 -0.063 0.000 0.992 305 I CA -0.928 60.334 61.300 -0.064 0.000 1.162 305 I CB 1.878 39.819 38.000 -0.098 0.000 1.332 305 I HN -0.172 nan 8.210 nan 0.000 0.458 306 S N 3.314 118.997 115.700 -0.028 0.000 2.617 306 S HA 0.260 4.720 4.470 -0.016 0.000 0.269 306 S C 1.222 175.807 174.600 -0.025 0.000 1.292 306 S CA -0.347 57.842 58.200 -0.017 0.000 1.010 306 S CB 0.683 63.895 63.200 0.020 0.000 0.944 306 S HN 0.611 nan 8.310 nan 0.000 0.536 307 K N 1.326 121.711 120.400 -0.024 0.000 2.032 307 K HA -0.130 4.181 4.320 -0.016 0.000 0.209 307 K C 1.874 178.493 176.600 0.032 0.000 1.048 307 K CA 1.598 57.871 56.287 -0.022 0.000 0.927 307 K CB -0.217 32.271 32.500 -0.020 0.000 0.712 307 K HN 0.533 nan 8.250 nan 0.000 0.441 308 E N 0.806 121.069 120.200 0.104 0.000 2.007 308 E HA -0.176 4.164 4.350 -0.016 0.000 0.194 308 E C 2.090 178.852 176.600 0.269 0.000 0.999 308 E CA 1.344 57.898 56.400 0.257 0.000 0.811 308 E CB -0.810 29.093 29.700 0.338 0.000 0.762 308 E HN 0.283 nan 8.360 nan 0.000 0.450 309 A N 1.876 124.913 122.820 0.363 0.000 1.879 309 A HA -0.397 3.913 4.320 -0.016 0.000 0.222 309 A C 2.122 179.662 177.584 -0.073 0.000 1.368 309 A CA 3.023 55.089 52.037 0.048 0.000 0.707 309 A CB -0.976 18.104 19.000 0.134 0.000 0.846 309 A HN 0.280 nan 8.150 nan 0.000 0.468 310 K N -0.917 119.442 120.400 -0.069 0.000 2.052 310 K HA -0.276 4.034 4.320 -0.016 0.000 0.215 310 K C 2.226 178.807 176.600 -0.031 0.000 1.053 310 K CA 1.746 57.958 56.287 -0.125 0.000 0.934 310 K CB -0.401 31.905 32.500 -0.324 0.000 0.717 310 K HN 0.663 nan 8.250 nan 0.000 0.450 311 N N 1.520 120.221 118.700 0.002 0.000 2.002 311 N HA -0.251 4.479 4.740 -0.016 0.000 0.199 311 N C 1.756 177.262 175.510 -0.007 0.000 1.067 311 N CA 1.829 54.915 53.050 0.059 0.000 0.870 311 N CB -0.554 38.031 38.487 0.162 0.000 1.073 311 N HN 0.182 nan 8.380 nan 0.000 0.432 312 L N 0.990 122.138 121.223 -0.125 0.000 2.040 312 L HA -0.273 4.058 4.340 -0.016 0.000 0.228 312 L C 2.555 179.187 176.870 -0.397 0.000 1.092 312 L CA 1.806 56.307 54.840 -0.565 0.000 0.805 312 L CB -0.659 40.905 42.059 -0.824 0.000 0.905 312 L HN 0.352 nan 8.230 nan 0.000 0.443 313 I N -0.348 120.109 120.570 -0.188 0.000 2.087 313 I HA -0.431 3.729 4.170 -0.016 0.000 0.240 313 I C 2.674 178.794 176.117 0.005 0.000 1.054 313 I CA 2.146 63.435 61.300 -0.017 0.000 1.311 313 I CB -0.828 37.228 38.000 0.093 0.000 1.024 313 I HN 0.524 nan 8.210 nan 0.000 0.402 314 C N 0.781 120.102 119.300 0.036 0.000 2.432 314 C HA -0.014 4.437 4.460 -0.016 0.000 0.282 314 C C 3.032 178.051 174.990 0.049 0.000 1.388 314 C CA 0.557 59.620 59.018 0.075 0.000 1.777 314 C CB -1.427 26.389 27.740 0.127 0.000 1.882 314 C HN 0.602 nan 8.230 nan 0.000 0.520 315 A N -0.500 122.289 122.820 -0.052 0.000 2.016 315 A HA 0.069 4.379 4.320 -0.016 0.000 0.217 315 A C 1.849 179.409 177.584 -0.039 0.000 1.162 315 A CA 0.974 52.960 52.037 -0.085 0.000 0.662 315 A CB -0.584 18.295 19.000 -0.201 0.000 0.812 315 A HN 0.589 nan 8.150 nan 0.000 0.450 316 F N -0.839 119.123 119.950 0.019 0.000 2.219 316 F HA 0.078 4.596 4.527 -0.016 0.000 0.294 316 F C 0.449 176.271 175.800 0.036 0.000 1.086 316 F CA -0.004 58.024 58.000 0.046 0.000 1.330 316 F CB 0.138 39.138 39.000 0.001 0.000 1.047 316 F HN 0.011 nan 8.300 nan 0.000 0.495 317 L N 1.831 123.094 121.223 0.068 0.000 2.583 317 L HA 0.156 4.487 4.340 -0.016 0.000 0.239 317 L C 0.305 177.350 176.870 0.291 0.000 1.347 317 L CA 0.184 54.919 54.840 -0.175 0.000 1.246 317 L CB -1.350 40.472 42.059 -0.395 0.000 1.496 317 L HN 0.037 nan 8.230 nan 0.000 0.413 318 T N -5.050 109.750 114.554 0.410 0.000 2.742 318 T HA 0.462 4.802 4.350 -0.016 0.000 0.282 318 T C -0.336 174.564 174.700 0.334 0.000 1.025 318 T CA -1.109 61.233 62.100 0.404 0.000 1.020 318 T CB 1.396 70.428 68.868 0.273 0.000 1.317 318 T HN 0.005 nan 8.240 nan 0.000 0.538 319 D N 1.033 121.622 120.400 0.315 0.000 2.424 319 D HA 0.080 4.711 4.640 -0.016 0.000 0.244 319 D C 1.416 177.786 176.300 0.116 0.000 1.134 319 D CA -0.178 53.928 54.000 0.177 0.000 0.881 319 D CB 1.117 42.014 40.800 0.162 0.000 1.191 319 D HN 0.610 nan 8.370 nan 0.000 0.445 320 R N 2.183 122.712 120.500 0.047 0.000 2.261 320 R HA -0.279 4.051 4.340 -0.016 0.000 0.252 320 R C 1.086 177.436 176.300 0.083 0.000 1.116 320 R CA 1.778 57.913 56.100 0.059 0.000 0.942 320 R CB -0.044 30.253 30.300 -0.005 0.000 0.932 320 R HN 0.441 nan 8.270 nan 0.000 0.441 321 E N -0.203 120.033 120.200 0.060 0.000 2.333 321 E HA -0.109 4.232 4.350 -0.016 0.000 0.198 321 E C 1.621 178.260 176.600 0.066 0.000 1.007 321 E CA 1.476 57.909 56.400 0.054 0.000 0.845 321 E CB 0.140 29.864 29.700 0.039 0.000 0.766 321 E HN 0.566 nan 8.360 nan 0.000 0.507 322 V N -1.938 118.027 119.914 0.086 0.000 3.330 322 V HA 0.295 4.405 4.120 -0.016 0.000 0.309 322 V C 0.746 176.904 176.094 0.106 0.000 1.481 322 V CA -0.581 61.770 62.300 0.084 0.000 1.068 322 V CB -0.060 31.811 31.823 0.081 0.000 0.935 322 V HN -0.069 nan 8.190 nan 0.000 0.453 323 R N 1.049 121.632 120.500 0.139 0.000 2.582 323 R HA 0.401 4.731 4.340 -0.016 0.000 0.271 323 R C -0.318 176.073 176.300 0.152 0.000 1.078 323 R CA -0.721 55.493 56.100 0.190 0.000 1.127 323 R CB 1.058 31.525 30.300 0.279 0.000 1.038 323 R HN 0.337 nan 8.270 nan 0.000 0.500 324 L N 3.870 125.175 121.223 0.137 0.000 2.462 324 L HA 0.183 4.514 4.340 -0.016 0.000 0.272 324 L C 0.982 177.889 176.870 0.061 0.000 1.166 324 L CA 1.999 56.848 54.840 0.014 0.000 0.880 324 L CB 0.625 42.513 42.059 -0.285 0.000 1.142 324 L HN 1.001 nan 8.230 nan 0.000 0.473 325 G N 4.062 112.809 108.800 -0.088 0.000 2.179 325 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.220 325 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.220 325 G C 1.173 176.044 174.900 -0.048 0.000 0.990 325 G CA 0.455 45.394 45.100 -0.268 0.000 0.646 325 G HN 0.818 nan 8.290 nan 0.000 0.517 326 R N 0.613 121.140 120.500 0.046 0.000 2.127 326 R HA -0.030 4.300 4.340 -0.016 0.000 0.238 326 R C 1.733 178.062 176.300 0.049 0.000 1.134 326 R CA 1.744 57.894 56.100 0.083 0.000 0.975 326 R CB -0.597 29.750 30.300 0.078 0.000 0.865 326 R HN 0.533 nan 8.270 nan 0.000 0.447 327 N N 0.172 118.879 118.700 0.012 0.000 2.236 327 N HA 0.100 4.830 4.740 -0.016 0.000 0.195 327 N C 0.532 176.039 175.510 -0.004 0.000 1.048 327 N CA 0.878 53.929 53.050 0.003 0.000 0.927 327 N CB -0.112 38.370 38.487 -0.008 0.000 1.112 327 N HN 0.284 nan 8.380 nan 0.000 0.482 328 G N -0.802 107.976 108.800 -0.038 0.000 2.519 328 G HA2 0.416 4.367 3.960 -0.016 0.000 0.307 328 G HA3 0.416 4.367 3.960 -0.016 0.000 0.307 328 G C 0.630 175.462 174.900 -0.112 0.000 1.266 328 G CA -0.627 44.447 45.100 -0.043 0.000 0.970 328 G HN 0.090 nan 8.290 nan 0.000 0.481 329 V N 0.540 120.403 119.914 -0.086 0.000 2.332 329 V HA -0.176 3.934 4.120 -0.016 0.000 0.248 329 V C 2.764 178.697 176.094 -0.268 0.000 1.055 329 V CA 2.445 64.629 62.300 -0.193 0.000 1.038 329 V CB -0.467 31.338 31.823 -0.029 0.000 0.651 329 V HN 0.790 nan 8.190 nan 0.000 0.450 330 E N 0.726 120.811 120.200 -0.192 0.000 2.108 330 E HA -0.314 4.027 4.350 -0.016 0.000 0.203 330 E C 2.193 178.675 176.600 -0.197 0.000 1.022 330 E CA 2.198 58.475 56.400 -0.205 0.000 0.823 330 E CB -0.458 29.172 29.700 -0.117 0.000 0.744 330 E HN 0.722 nan 8.360 nan 0.000 0.456 331 E N -0.240 119.869 120.200 -0.151 0.000 2.114 331 E HA -0.245 4.095 4.350 -0.016 0.000 0.199 331 E C 2.133 178.655 176.600 -0.130 0.000 1.008 331 E CA 1.946 58.278 56.400 -0.115 0.000 0.810 331 E CB -0.296 29.343 29.700 -0.101 0.000 0.739 331 E HN 0.455 nan 8.360 nan 0.000 0.456 332 I N 0.431 120.856 120.570 -0.241 0.000 2.233 332 I HA -0.235 3.925 4.170 -0.016 0.000 0.243 332 I C 2.569 178.532 176.117 -0.256 0.000 1.093 332 I CA 1.065 62.212 61.300 -0.254 0.000 1.380 332 I CB -0.405 37.345 38.000 -0.417 0.000 1.067 332 I HN 0.033 nan 8.210 nan 0.000 0.413 333 K N 0.921 121.040 120.400 -0.469 0.000 2.077 333 K HA -0.226 4.084 4.320 -0.016 0.000 0.213 333 K C 2.240 178.862 176.600 0.037 0.000 1.051 333 K CA 1.695 57.599 56.287 -0.638 0.000 0.929 333 K CB -0.275 31.590 32.500 -1.058 0.000 0.715 333 K HN 0.286 nan 8.250 nan 0.000 0.451 334 R N 0.190 120.711 120.500 0.035 0.000 2.237 334 R HA -0.044 4.286 4.340 -0.016 0.000 0.219 334 R C 1.021 177.466 176.300 0.243 0.000 1.080 334 R CA 0.099 56.292 56.100 0.155 0.000 0.995 334 R CB -0.334 30.000 30.300 0.058 0.000 0.875 334 R HN 0.364 nan 8.270 nan 0.000 0.462 335 H N 1.232 120.422 119.070 0.201 0.000 3.073 335 H HA -0.118 4.429 4.556 -0.016 0.000 0.340 335 H C 1.295 176.808 175.328 0.308 0.000 1.054 335 H CA 0.300 56.492 56.048 0.241 0.000 1.372 335 H CB 0.968 30.911 29.762 0.303 0.000 1.314 335 H HN -0.086 nan 8.280 nan 0.000 0.603 336 L N 5.375 126.483 121.223 -0.192 0.000 2.083 336 L HA -0.219 4.112 4.340 -0.016 0.000 0.209 336 L C 2.495 179.477 176.870 0.186 0.000 1.083 336 L CA 1.227 56.053 54.840 -0.023 0.000 0.752 336 L CB -1.777 40.188 42.059 -0.156 0.000 0.899 336 L HN 0.594 nan 8.230 nan 0.000 0.433 337 F N 0.118 120.257 119.950 0.314 0.000 2.408 337 F HA -0.144 4.374 4.527 -0.016 0.000 0.300 337 F C 1.135 176.856 175.800 -0.132 0.000 1.090 337 F CA 0.456 58.512 58.000 0.093 0.000 1.427 337 F CB -0.301 38.720 39.000 0.034 0.000 1.070 337 F HN -0.087 nan 8.300 nan 0.000 0.549 338 F N 1.561 121.780 119.950 0.448 0.000 2.611 338 F HA 0.283 4.800 4.527 -0.016 0.000 0.321 338 F C -0.040 175.767 175.800 0.013 0.000 1.208 338 F CA -0.587 57.595 58.000 0.304 0.000 1.249 338 F CB -0.056 39.349 39.000 0.674 0.000 1.514 338 F HN -0.255 nan 8.300 nan 0.000 0.561 339 K N 2.600 122.946 120.400 -0.090 0.000 2.471 339 K HA 0.584 4.894 4.320 -0.016 0.000 0.252 339 K C -1.116 175.285 176.600 -0.332 0.000 0.938 339 K CA -0.441 55.737 56.287 -0.182 0.000 0.796 339 K CB 1.174 33.618 32.500 -0.093 0.000 1.161 339 K HN 0.292 nan 8.250 nan 0.000 0.425 340 N N 1.071 119.524 118.700 -0.411 0.000 3.261 340 N HA 0.255 4.986 4.740 -0.016 0.000 0.248 340 N C -1.416 173.886 175.510 -0.347 0.000 1.498 340 N CA -0.687 52.125 53.050 -0.397 0.000 0.884 340 N CB 0.621 38.806 38.487 -0.503 0.000 1.428 340 N HN 0.419 nan 8.380 nan 0.000 0.517 341 D N -0.378 119.871 120.400 -0.251 0.000 2.670 341 D HA 0.146 4.777 4.640 -0.016 0.000 0.255 341 D C 0.162 176.384 176.300 -0.129 0.000 1.286 341 D CA 0.080 53.980 54.000 -0.166 0.000 0.830 341 D CB 0.472 41.208 40.800 -0.106 0.000 1.065 341 D HN 0.544 nan 8.370 nan 0.000 0.486 342 Q N -0.236 119.451 119.800 -0.188 0.000 2.288 342 Q HA 0.122 4.452 4.340 -0.016 0.000 0.256 342 Q C 0.673 176.732 176.000 0.098 0.000 0.835 342 Q CA 0.116 55.894 55.803 -0.042 0.000 0.958 342 Q CB 1.414 30.159 28.738 0.012 0.000 1.125 342 Q HN 0.461 nan 8.270 nan 0.000 0.513 343 W N -0.371 120.913 121.300 -0.027 0.000 3.363 343 W HA 0.792 5.443 4.660 -0.016 0.000 0.306 343 W C -1.899 174.551 176.519 -0.114 0.000 1.253 343 W CA -1.285 56.037 57.345 -0.038 0.000 1.195 343 W CB 0.791 30.246 29.460 -0.009 0.000 1.366 343 W HN -0.088 nan 8.180 nan 0.000 0.551 344 A N 1.316 124.381 122.820 0.409 0.000 2.330 344 A HA 0.655 4.966 4.320 -0.016 0.000 0.329 344 A C -0.037 177.802 177.584 0.425 0.000 1.135 344 A CA -0.766 51.450 52.037 0.298 0.000 0.817 344 A CB 0.905 20.024 19.000 0.199 0.000 1.269 344 A HN 0.797 nan 8.150 nan 0.000 0.469 345 W N 0.140 121.717 121.300 0.462 0.000 2.332 345 W HA -0.132 4.519 4.660 -0.016 0.000 0.321 345 W C 1.465 178.101 176.519 0.195 0.000 1.219 345 W CA 1.845 59.374 57.345 0.307 0.000 1.277 345 W CB -0.224 29.372 29.460 0.227 0.000 1.161 345 W HN 0.802 nan 8.180 nan 0.000 0.476 346 E N -0.239 120.200 120.200 0.399 0.000 2.461 346 E HA -0.024 4.316 4.350 -0.016 0.000 0.196 346 E C 1.054 177.778 176.600 0.206 0.000 1.129 346 E CA 1.314 57.876 56.400 0.270 0.000 0.902 346 E CB -0.899 28.929 29.700 0.214 0.000 0.963 346 E HN 0.351 nan 8.360 nan 0.000 0.503 347 T N -4.060 110.619 114.554 0.209 0.000 3.186 347 T HA 0.152 4.493 4.350 -0.016 0.000 0.292 347 T C 1.218 176.000 174.700 0.137 0.000 0.915 347 T CA -0.489 61.705 62.100 0.156 0.000 0.902 347 T CB -0.376 68.588 68.868 0.161 0.000 1.192 347 T HN 0.189 nan 8.240 nan 0.000 0.563 348 L N 0.853 122.143 121.223 0.111 0.000 2.131 348 L HA 0.075 4.405 4.340 -0.016 0.000 0.210 348 L C 2.768 179.692 176.870 0.089 0.000 1.092 348 L CA 1.490 56.312 54.840 -0.029 0.000 0.759 348 L CB -0.239 41.570 42.059 -0.416 0.000 0.903 348 L HN 0.208 nan 8.230 nan 0.000 0.435 349 R N 0.532 121.070 120.500 0.063 0.000 2.127 349 R HA -0.188 4.142 4.340 -0.016 0.000 0.238 349 R C 1.573 177.687 176.300 -0.309 0.000 1.134 349 R CA 1.838 57.839 56.100 -0.165 0.000 0.975 349 R CB -0.371 29.754 30.300 -0.292 0.000 0.865 349 R HN 0.408 nan 8.270 nan 0.000 0.447 350 D N -0.687 119.669 120.400 -0.075 0.000 2.348 350 D HA -0.032 4.599 4.640 -0.016 0.000 0.211 350 D C 0.705 177.048 176.300 0.071 0.000 0.998 350 D CA 0.892 54.861 54.000 -0.053 0.000 0.873 350 D CB -0.097 40.702 40.800 -0.002 0.000 0.925 350 D HN 0.399 nan 8.370 nan 0.000 0.524 351 T N -1.304 113.372 114.554 0.203 0.000 2.689 351 T HA 0.133 4.473 4.350 -0.016 0.000 0.308 351 T C 0.506 175.398 174.700 0.319 0.000 1.021 351 T CA -0.719 61.534 62.100 0.255 0.000 0.973 351 T CB 1.425 70.469 68.868 0.293 0.000 1.113 351 T HN -0.162 nan 8.240 nan 0.000 0.522 352 V N 1.824 121.849 119.914 0.184 0.000 2.427 352 V HA 0.601 4.711 4.120 -0.016 0.000 0.268 352 V C 0.769 176.794 176.094 -0.115 0.000 1.046 352 V CA -0.379 61.965 62.300 0.072 0.000 0.970 352 V CB -0.794 31.043 31.823 0.022 0.000 1.001 352 V HN 1.266 nan 8.190 nan 0.000 0.476 353 A N 8.116 130.795 122.820 -0.235 0.000 2.521 353 A HA 0.382 4.692 4.320 -0.016 0.000 0.237 353 A C -1.231 175.866 177.584 -0.811 0.000 1.087 353 A CA -0.143 51.460 52.037 -0.722 0.000 0.777 353 A CB -0.392 18.309 19.000 -0.498 0.000 1.035 353 A HN 0.834 nan 8.150 nan 0.000 0.510 354 P HA 0.102 nan 4.420 nan 0.000 0.224 354 P C -0.275 176.394 177.300 -1.052 0.000 1.157 354 P CA 0.670 63.014 63.100 -1.260 0.000 0.799 354 P CB 0.185 30.751 31.700 -1.890 0.000 0.809 355 V N -0.056 119.405 119.914 -0.754 0.000 2.623 355 V HA 0.255 4.365 4.120 -0.016 0.000 0.304 355 V C -0.585 175.350 176.094 -0.265 0.000 1.054 355 V CA -0.816 61.204 62.300 -0.467 0.000 0.882 355 V CB 2.951 34.474 31.823 -0.501 0.000 1.002 355 V HN -0.360 nan 8.190 nan 0.000 0.424 356 V N 6.667 126.490 119.914 -0.152 0.000 2.459 356 V HA 0.503 4.613 4.120 -0.016 0.000 0.295 356 V C -2.100 173.970 176.094 -0.039 0.000 1.029 356 V CA -1.713 60.537 62.300 -0.083 0.000 0.874 356 V CB 2.185 33.979 31.823 -0.049 0.000 0.985 356 V HN 0.790 nan 8.190 nan 0.000 0.438 357 P HA 0.258 nan 4.420 nan 0.000 0.276 357 P C -0.952 176.358 177.300 0.017 0.000 1.253 357 P CA -0.242 62.853 63.100 -0.007 0.000 0.766 357 P CB 0.623 32.314 31.700 -0.014 0.000 0.845 358 D N 2.863 123.280 120.400 0.029 0.000 2.365 358 D HA 0.286 4.916 4.640 -0.016 0.000 0.237 358 D C -0.215 176.112 176.300 0.045 0.000 1.190 358 D CA 0.091 54.112 54.000 0.035 0.000 0.867 358 D CB 0.161 40.982 40.800 0.035 0.000 1.050 358 D HN 0.225 nan 8.370 nan 0.000 0.491 359 L N 2.170 123.423 121.223 0.050 0.000 2.313 359 L HA 0.268 4.598 4.340 -0.016 0.000 0.283 359 L C 1.594 178.498 176.870 0.057 0.000 1.013 359 L CA -0.460 54.420 54.840 0.067 0.000 0.816 359 L CB 1.792 43.903 42.059 0.087 0.000 1.236 359 L HN 0.399 nan 8.230 nan 0.000 0.419 360 S N 1.385 117.119 115.700 0.057 0.000 2.348 360 S HA -0.060 4.400 4.470 -0.016 0.000 0.221 360 S C 0.873 175.497 174.600 0.040 0.000 1.033 360 S CA 0.934 59.160 58.200 0.044 0.000 1.010 360 S CB -0.072 63.153 63.200 0.043 0.000 0.891 360 S HN 0.753 nan 8.310 nan 0.000 0.442 361 S N 1.173 116.901 115.700 0.048 0.000 2.911 361 S HA 0.471 4.931 4.470 -0.016 0.000 0.319 361 S C -0.415 174.217 174.600 0.052 0.000 1.154 361 S CA -0.092 58.131 58.200 0.038 0.000 0.857 361 S CB 0.843 64.056 63.200 0.023 0.000 1.279 361 S HN 0.353 nan 8.310 nan 0.000 0.593 362 D N -0.131 120.288 120.400 0.032 0.000 2.324 362 D HA 0.067 4.698 4.640 -0.016 0.000 0.235 362 D C 0.995 177.297 176.300 0.004 0.000 1.095 362 D CA 0.077 54.101 54.000 0.039 0.000 0.871 362 D CB -0.743 40.062 40.800 0.008 0.000 0.906 362 D HN 0.722 nan 8.370 nan 0.000 0.522 363 I N -3.873 116.699 120.570 0.003 0.000 3.336 363 I HA 0.305 4.465 4.170 -0.016 0.000 0.323 363 I C -0.681 175.459 176.117 0.037 0.000 1.520 363 I CA -0.705 60.562 61.300 -0.056 0.000 0.959 363 I CB 0.488 38.436 38.000 -0.086 0.000 1.463 363 I HN -0.357 nan 8.210 nan 0.000 0.571 364 D N 3.223 123.698 120.400 0.124 0.000 2.367 364 D HA 0.063 4.693 4.640 -0.016 0.000 0.255 364 D C 1.138 177.589 176.300 0.252 0.000 1.300 364 D CA 0.278 54.369 54.000 0.152 0.000 0.959 364 D CB 1.113 41.993 40.800 0.134 0.000 1.064 364 D HN 0.465 nan 8.370 nan 0.000 0.509 365 T N 0.014 114.703 114.554 0.225 0.000 3.535 365 T HA 0.024 4.364 4.350 -0.016 0.000 0.238 365 T C 1.447 176.329 174.700 0.303 0.000 0.909 365 T CA -0.026 62.286 62.100 0.353 0.000 0.928 365 T CB -0.436 68.567 68.868 0.225 0.000 1.134 365 T HN 0.168 nan 8.240 nan 0.000 0.627 366 S N 1.446 117.273 115.700 0.212 0.000 2.428 366 S HA -0.043 4.417 4.470 -0.016 0.000 0.230 366 S C 1.448 176.088 174.600 0.067 0.000 1.014 366 S CA 0.053 58.327 58.200 0.123 0.000 0.957 366 S CB -0.330 62.922 63.200 0.087 0.000 0.784 366 S HN 0.550 nan 8.310 nan 0.000 0.499 367 N N 0.866 119.559 118.700 -0.011 0.000 2.322 367 N HA 0.270 5.000 4.740 -0.016 0.000 0.216 367 N C -1.327 173.864 175.510 -0.532 0.000 1.144 367 N CA 0.107 53.004 53.050 -0.255 0.000 0.830 367 N CB -0.076 38.197 38.487 -0.357 0.000 1.034 367 N HN 0.411 nan 8.380 nan 0.000 0.484 368 F N 0.885 120.870 119.950 0.058 0.000 2.532 368 F HA 0.268 4.786 4.527 -0.015 0.000 0.365 368 F C 0.055 175.883 175.800 0.046 0.000 1.112 368 F CA -1.455 56.576 58.000 0.052 0.000 1.082 368 F CB 0.583 39.627 39.000 0.074 0.000 1.319 368 F HN -0.214 nan 8.300 nan 0.000 0.457 369 D N 1.318 121.809 120.400 0.152 0.000 2.443 369 D HA 0.017 4.648 4.640 -0.016 0.000 0.234 369 D C -0.413 175.957 176.300 0.117 0.000 1.172 369 D CA 0.397 54.462 54.000 0.108 0.000 0.878 369 D CB 0.593 41.435 40.800 0.070 0.000 1.204 369 D HN 0.360 nan 8.370 nan 0.000 0.453 370 D N 0.337 120.788 120.400 0.084 0.000 2.423 370 D HA 0.295 4.926 4.640 -0.016 0.000 0.238 370 D C -0.315 176.018 176.300 0.055 0.000 1.142 370 D CA 0.281 54.321 54.000 0.068 0.000 0.884 370 D CB 0.503 41.333 40.800 0.051 0.000 1.199 370 D HN 0.184 nan 8.370 nan 0.000 0.438 371 L N 1.175 122.425 121.223 0.045 0.000 2.327 371 L HA 0.342 4.673 4.340 -0.016 0.000 0.258 371 L C -0.323 176.560 176.870 0.021 0.000 1.024 371 L CA -1.079 53.780 54.840 0.032 0.000 0.825 371 L CB 1.906 43.983 42.059 0.030 0.000 1.386 371 L HN 0.212 nan 8.230 nan 0.000 0.417 372 E N 1.337 121.545 120.200 0.013 0.000 2.344 372 E HA 0.071 4.411 4.350 -0.016 0.000 0.270 372 E C 0.013 176.617 176.600 0.006 0.000 1.021 372 E CA 0.130 56.535 56.400 0.009 0.000 0.887 372 E CB 0.899 30.601 29.700 0.003 0.000 0.997 372 E HN 0.386 nan 8.360 nan 0.000 0.429 373 E N 2.360 122.566 120.200 0.009 0.000 4.032 373 E HA -0.109 4.232 4.350 -0.016 0.000 0.574 373 E C -0.256 176.348 176.600 0.006 0.000 0.258 373 E CA -0.180 56.227 56.400 0.011 0.000 3.629 373 E CB 0.160 29.870 29.700 0.016 0.000 2.366 373 E HN 0.571 nan 8.360 nan 0.000 0.316 374 D N 0.062 120.468 120.400 0.011 0.000 2.479 374 D HA -0.077 4.554 4.640 -0.016 0.000 0.257 374 D C 0.045 176.344 176.300 -0.001 0.000 1.230 374 D CA 0.579 54.584 54.000 0.008 0.000 0.912 374 D CB 0.438 41.247 40.800 0.015 0.000 1.130 374 D HN 0.155 nan 8.370 nan 0.000 0.515 375 K N 2.937 123.330 120.400 -0.011 0.000 2.399 375 K HA 0.217 4.528 4.320 -0.016 0.000 0.204 375 K C 1.007 177.594 176.600 -0.022 0.000 1.023 375 K CA 0.270 56.546 56.287 -0.018 0.000 1.127 375 K CB 0.899 33.383 32.500 -0.026 0.000 0.856 375 K HN 0.699 nan 8.250 nan 0.000 0.514 376 G N 2.919 111.708 108.800 -0.018 0.000 2.131 376 G HA2 -0.293 3.657 3.960 -0.016 0.000 0.223 376 G HA3 -0.293 3.657 3.960 -0.016 0.000 0.223 376 G C 0.644 175.521 174.900 -0.038 0.000 0.990 376 G CA 0.566 45.653 45.100 -0.022 0.000 0.671 376 G HN 0.525 nan 8.290 nan 0.000 0.521 377 E N 0.567 120.740 120.200 -0.044 0.000 2.299 377 E HA 0.070 4.411 4.350 -0.016 0.000 0.193 377 E C 0.867 177.422 176.600 -0.074 0.000 0.998 377 E CA 0.630 56.985 56.400 -0.076 0.000 0.851 377 E CB -0.194 29.455 29.700 -0.085 0.000 0.795 377 E HN 0.618 nan 8.360 nan 0.000 0.492 378 E N 1.905 122.094 120.200 -0.019 0.000 1.985 378 E HA 0.070 4.410 4.350 -0.016 0.000 0.268 378 E C -0.491 176.120 176.600 0.019 0.000 1.219 378 E CA 0.101 56.519 56.400 0.029 0.000 0.942 378 E CB 0.415 30.163 29.700 0.080 0.000 1.045 378 E HN 0.307 nan 8.360 nan 0.000 0.413 379 E N 2.347 122.545 120.200 -0.004 0.000 2.320 379 E HA 0.365 4.706 4.350 -0.016 0.000 0.264 379 E C -1.126 175.628 176.600 0.257 0.000 0.923 379 E CA -0.679 55.760 56.400 0.066 0.000 0.796 379 E CB 2.252 31.926 29.700 -0.044 0.000 1.262 379 E HN 0.292 nan 8.360 nan 0.000 0.428 380 T N 1.083 115.813 114.554 0.294 0.000 2.924 380 T HA 0.470 4.811 4.350 -0.016 0.000 0.291 380 T C -0.832 173.768 174.700 -0.166 0.000 1.045 380 T CA -0.613 61.552 62.100 0.107 0.000 1.015 380 T CB 0.277 69.182 68.868 0.062 0.000 1.103 380 T HN 0.282 nan 8.240 nan 0.000 0.496 381 F N 3.910 123.662 119.950 -0.330 0.000 2.589 381 F HA 0.305 4.822 4.527 -0.017 0.000 0.352 381 F C -1.248 174.391 175.800 -0.268 0.000 1.168 381 F CA -1.338 56.356 58.000 -0.510 0.000 1.353 381 F CB -0.040 38.752 39.000 -0.347 0.000 1.116 381 F HN 0.351 nan 8.300 nan 0.000 0.608 382 P HA 0.199 nan 4.420 nan 0.000 0.290 382 P C -0.583 176.610 177.300 -0.178 0.000 1.276 382 P CA -0.429 62.623 63.100 -0.081 0.000 0.808 382 P CB 0.918 32.579 31.700 -0.066 0.000 0.966 383 I N 4.575 124.991 120.570 -0.256 0.000 2.828 383 I HA -0.002 4.158 4.170 -0.016 0.000 0.292 383 I C -1.696 174.177 176.117 -0.407 0.000 1.206 383 I CA -1.607 59.384 61.300 -0.515 0.000 1.420 383 I CB -1.499 36.247 38.000 -0.423 0.000 1.368 383 I HN 0.235 nan 8.210 nan 0.000 0.556 384 P HA 0.218 nan 4.420 nan 0.000 0.272 384 P C 0.607 177.820 177.300 -0.145 0.000 1.230 384 P CA -0.410 62.547 63.100 -0.237 0.000 0.788 384 P CB 1.033 32.631 31.700 -0.170 0.000 0.949 385 K N 0.053 120.413 120.400 -0.067 0.000 2.335 385 K HA 0.336 4.646 4.320 -0.016 0.000 0.195 385 K C 0.557 177.171 176.600 0.023 0.000 1.058 385 K CA 0.394 56.669 56.287 -0.020 0.000 0.988 385 K CB 0.564 33.053 32.500 -0.018 0.000 0.880 385 K HN 0.519 nan 8.250 nan 0.000 0.513 386 A N 0.679 123.516 122.820 0.028 0.000 2.479 386 A HA 0.500 4.810 4.320 -0.016 0.000 0.296 386 A C -1.195 176.456 177.584 0.112 0.000 1.121 386 A CA -0.757 51.329 52.037 0.082 0.000 0.743 386 A CB 0.562 19.603 19.000 0.069 0.000 1.323 386 A HN 0.157 nan 8.150 nan 0.000 0.415 387 F N 1.759 121.721 119.950 0.019 0.000 2.569 387 F HA 0.237 4.754 4.527 -0.017 0.000 0.395 387 F C 1.253 177.046 175.800 -0.010 0.000 1.028 387 F CA 1.162 59.172 58.000 0.017 0.000 1.158 387 F CB 0.848 39.844 39.000 -0.007 0.000 1.023 387 F HN 0.429 nan 8.300 nan 0.000 0.547 388 V N 3.371 122.959 119.914 -0.544 0.000 3.635 388 V HA 0.376 4.487 4.120 -0.016 0.000 0.266 388 V C 1.275 176.996 176.094 -0.622 0.000 1.316 388 V CA 0.415 62.461 62.300 -0.423 0.000 1.060 388 V CB -0.349 31.297 31.823 -0.295 0.000 0.820 388 V HN 1.424 nan 8.190 nan 0.000 0.447 389 G N 2.263 110.374 108.800 -1.148 0.000 2.295 389 G HA2 -0.291 3.659 3.960 -0.016 0.000 0.287 389 G HA3 -0.291 3.659 3.960 -0.016 0.000 0.287 389 G C 0.379 175.038 174.900 -0.401 0.000 1.055 389 G CA 0.616 45.222 45.100 -0.825 0.000 0.922 389 G HN 0.486 nan 8.290 nan 0.000 0.503 390 N N -0.339 118.093 118.700 -0.447 0.000 2.573 390 N HA -0.040 4.690 4.740 -0.016 0.000 0.187 390 N C 2.101 177.491 175.510 -0.200 0.000 1.107 390 N CA 1.106 53.890 53.050 -0.444 0.000 0.918 390 N CB 0.080 37.949 38.487 -1.030 0.000 0.966 390 N HN 0.686 nan 8.380 nan 0.000 0.448 391 Q N -0.233 119.510 119.800 -0.096 0.000 2.384 391 Q HA 0.192 4.523 4.340 -0.016 0.000 0.207 391 Q C 2.032 178.077 176.000 0.076 0.000 0.904 391 Q CA -0.074 55.802 55.803 0.121 0.000 0.933 391 Q CB 0.383 29.215 28.738 0.156 0.000 1.077 391 Q HN 0.400 nan 8.270 nan 0.000 0.522 392 L N 1.771 122.976 121.223 -0.030 0.000 2.079 392 L HA -0.149 4.181 4.340 -0.016 0.000 0.210 392 L C -0.412 176.396 176.870 -0.104 0.000 1.081 392 L CA 1.220 56.049 54.840 -0.018 0.000 0.752 392 L CB -1.914 40.139 42.059 -0.010 0.000 0.896 392 L HN 0.133 nan 8.230 nan 0.000 0.433 393 P HA -0.171 nan 4.420 nan 0.000 0.225 393 P C 0.881 177.956 177.300 -0.376 0.000 1.148 393 P CA 1.491 64.282 63.100 -0.514 0.000 0.779 393 P CB -0.058 31.068 31.700 -0.957 0.000 0.780 394 F N -1.664 118.419 119.950 0.221 0.000 2.654 394 F HA 0.163 4.680 4.527 -0.016 0.000 0.303 394 F C 0.908 176.836 175.800 0.212 0.000 1.099 394 F CA -0.658 57.412 58.000 0.116 0.000 1.270 394 F CB 0.013 38.934 39.000 -0.133 0.000 1.024 394 F HN -0.409 nan 8.300 nan 0.000 0.548 395 V N 1.706 121.846 119.914 0.377 0.000 2.485 395 V HA 0.321 4.432 4.120 -0.016 0.000 0.287 395 V C 1.125 177.526 176.094 0.511 0.000 1.022 395 V CA 1.158 63.666 62.300 0.347 0.000 1.067 395 V CB 0.211 32.172 31.823 0.229 0.000 0.967 395 V HN 0.710 nan 8.190 nan 0.000 0.479 396 G N 4.547 113.605 108.800 0.430 0.000 2.184 396 G HA2 -0.296 3.655 3.960 -0.016 0.000 0.206 396 G HA3 -0.296 3.655 3.960 -0.016 0.000 0.206 396 G C 0.577 175.755 174.900 0.464 0.000 0.995 396 G CA 0.308 45.693 45.100 0.474 0.000 0.651 396 G HN 0.723 nan 8.290 nan 0.000 0.511 397 F N 2.118 122.122 119.950 0.091 0.000 2.502 397 F HA 0.242 4.759 4.527 -0.016 0.000 0.298 397 F C 1.494 177.257 175.800 -0.062 0.000 1.111 397 F CA 1.474 59.351 58.000 -0.205 0.000 1.445 397 F CB 0.346 39.063 39.000 -0.471 0.000 1.081 397 F HN 0.096 nan 8.300 nan 0.000 0.558 398 T N 1.403 115.935 114.554 -0.038 0.000 2.870 398 T HA 0.074 4.414 4.350 -0.016 0.000 0.300 398 T C -1.405 173.174 174.700 -0.201 0.000 0.989 398 T CA 0.435 62.439 62.100 -0.160 0.000 1.139 398 T CB 0.396 69.199 68.868 -0.109 0.000 0.920 398 T HN 0.267 nan 8.240 nan 0.000 0.537 399 Y N 3.287 123.314 120.300 -0.454 0.000 2.442 399 Y HA 0.476 5.017 4.550 -0.015 0.000 0.330 399 Y C -2.026 173.741 175.900 -0.221 0.000 1.100 399 Y CA -1.427 56.463 58.100 -0.349 0.000 1.034 399 Y CB 1.067 39.398 38.460 -0.214 0.000 1.285 399 Y HN 0.685 nan 8.280 nan 0.000 0.440 400 Y N 3.359 123.427 120.300 -0.386 0.000 2.446 400 Y HA 0.528 5.070 4.550 -0.014 0.000 0.338 400 Y C 0.388 175.870 175.900 -0.697 0.000 1.055 400 Y CA -1.337 56.587 58.100 -0.293 0.000 1.101 400 Y CB 2.152 40.614 38.460 0.004 0.000 1.221 400 Y HN 0.652 nan 8.280 nan 0.000 0.460 401 S N 2.458 117.925 115.700 -0.389 0.000 2.537 401 S HA 0.198 4.659 4.470 -0.016 0.000 0.275 401 S C -0.228 174.318 174.600 -0.089 0.000 1.272 401 S CA -1.039 56.933 58.200 -0.380 0.000 1.050 401 S CB -0.112 62.853 63.200 -0.392 0.000 0.961 401 S HN 0.752 nan 8.310 nan 0.000 0.496 402 N N 0.000 118.693 118.700 -0.012 0.000 1.763 402 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 402 N CA 0.000 53.080 53.050 0.049 0.000 0.885 402 N CB 0.000 38.542 38.487 0.091 0.000 1.341 402 N HN 0.000 nan 8.380 nan 0.000 0.667