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 3lgd_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIDETRAHLL LKEKMMRLGG RLVLNTKEEL ANERLMTLKI AEMKEAMRTL DATA SEQUENCE IFPPSMHFFQ AKHLIERSQV FNILRMMPKG AALHLHDIGI VTMDWLVRNV DATA SEQUENCE TYRPHCHIcF TPRGIMQFRF AHPTPRPSEK cSKWILLEDY RKRVQNVTEF DATA SEQUENCE DDSLLRNFTL VTQHPEVIYT NQNVVWSKFE TIFFTISGLI HYAPVFRDYV DATA SEQUENCE FRSMQEFYED NVLYMEIRAR LLPVYELSGE HHDEEWSVKT YQEVAQKFVE DATA SEQUENCE THPEFIGIKI IYSDHRSKDV AVIAESIRMA MGLRIKFPTV VAGFDLVGHE DATA SEQUENCE DTGHSLHDYK EALMIPAKDG VKLPYFFHAG ETDWQGTSID RNILDALMLN DATA SEQUENCE TTRIGHGFAL SKHPAVRTYS WKKDIPIEVC PISNQVLKLV SDLRNHPVAT DATA SEQUENCE LMATGHPMVI SSDDPAMFGA KGLSYDFYEV FMGIGGMKAD LRTLKQLAMN DATA SEQUENCE SIKYSTLLES EKNTFMEIWK KRWDKFIADV AT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.002 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 4 I N 2.269 122.839 120.570 0.001 0.000 2.353 4 I HA -0.012 4.124 4.170 -0.057 0.000 0.248 4 I C 2.246 178.370 176.117 0.011 0.000 1.119 4 I CA 1.358 62.661 61.300 0.005 0.000 1.417 4 I CB -0.306 37.696 38.000 0.004 0.000 1.078 4 I HN 0.366 nan 8.210 nan 0.000 0.421 5 D N 1.317 121.723 120.400 0.010 0.000 2.182 5 D HA -0.219 4.387 4.640 -0.057 0.000 0.201 5 D C 1.934 178.247 176.300 0.021 0.000 0.986 5 D CA 1.467 55.475 54.000 0.013 0.000 0.847 5 D CB 0.168 40.973 40.800 0.009 0.000 0.942 5 D HN 0.458 nan 8.370 nan 0.000 0.467 6 E N -0.716 119.495 120.200 0.019 0.000 2.112 6 E HA -0.074 4.242 4.350 -0.057 0.000 0.190 6 E C 2.102 178.732 176.600 0.050 0.000 0.979 6 E CA 0.859 57.276 56.400 0.028 0.000 0.814 6 E CB 0.129 29.836 29.700 0.010 0.000 0.762 6 E HN 0.191 nan 8.360 nan 0.000 0.460 7 T N 0.863 115.438 114.554 0.035 0.000 2.684 7 T HA -0.206 4.110 4.350 -0.057 0.000 0.267 7 T C 1.819 176.574 174.700 0.091 0.000 1.036 7 T CA 1.237 63.371 62.100 0.057 0.000 1.148 7 T CB -0.166 68.718 68.868 0.027 0.000 0.863 7 T HN 0.115 nan 8.240 nan 0.000 0.436 8 R N 0.835 121.367 120.500 0.054 0.000 2.081 8 R HA -0.058 4.248 4.340 -0.057 0.000 0.235 8 R C 2.580 178.906 176.300 0.044 0.000 1.131 8 R CA 1.444 57.568 56.100 0.041 0.000 0.960 8 R CB -0.434 29.880 30.300 0.023 0.000 0.856 8 R HN 0.394 nan 8.270 nan 0.000 0.436 9 A N -0.183 122.669 122.820 0.055 0.000 1.930 9 A HA -0.218 4.067 4.320 -0.057 0.000 0.217 9 A C 1.928 179.551 177.584 0.065 0.000 1.175 9 A CA 1.788 53.854 52.037 0.050 0.000 0.627 9 A CB -0.737 18.292 19.000 0.048 0.000 0.815 9 A HN 0.642 nan 8.150 nan 0.000 0.443 10 H N -0.163 118.908 119.070 0.002 0.000 2.326 10 H HA 0.035 4.557 4.556 -0.056 0.000 0.301 10 H C 1.724 177.053 175.328 0.001 0.000 1.081 10 H CA 1.822 57.871 56.048 0.002 0.000 1.334 10 H CB -0.263 29.500 29.762 0.002 0.000 1.385 10 H HN 0.344 nan 8.280 nan 0.000 0.504 11 L N -0.099 121.096 121.223 -0.046 0.000 2.017 11 L HA -0.181 4.124 4.340 -0.057 0.000 0.208 11 L C 2.568 179.379 176.870 -0.099 0.000 1.073 11 L CA 1.191 55.977 54.840 -0.091 0.000 0.745 11 L CB -0.487 41.575 42.059 0.004 0.000 0.894 11 L HN 0.324 nan 8.230 nan 0.000 0.432 12 L N -0.749 120.441 121.223 -0.054 0.000 2.083 12 L HA -0.238 4.068 4.340 -0.057 0.000 0.209 12 L C 2.527 179.363 176.870 -0.058 0.000 1.083 12 L CA 0.859 55.673 54.840 -0.044 0.000 0.752 12 L CB -0.364 41.683 42.059 -0.019 0.000 0.899 12 L HN 0.271 nan 8.230 nan 0.000 0.433 13 L N -0.032 121.143 121.223 -0.080 0.000 2.109 13 L HA -0.167 4.139 4.340 -0.057 0.000 0.207 13 L C 2.538 179.341 176.870 -0.111 0.000 1.086 13 L CA 1.629 56.424 54.840 -0.075 0.000 0.760 13 L CB -0.508 41.519 42.059 -0.053 0.000 0.910 13 L HN 0.094 nan 8.230 nan 0.000 0.437 14 K N -0.327 119.947 120.400 -0.210 0.000 2.063 14 K HA -0.228 4.058 4.320 -0.057 0.000 0.208 14 K C 1.884 178.425 176.600 -0.098 0.000 1.048 14 K CA 2.011 58.184 56.287 -0.191 0.000 0.928 14 K CB -0.108 32.219 32.500 -0.288 0.000 0.713 14 K HN 0.502 nan 8.250 nan 0.000 0.442 15 E N 0.315 120.465 120.200 -0.083 0.000 2.106 15 E HA -0.187 4.129 4.350 -0.057 0.000 0.192 15 E C 2.033 178.618 176.600 -0.026 0.000 0.984 15 E CA 0.850 57.222 56.400 -0.047 0.000 0.806 15 E CB 0.019 29.694 29.700 -0.041 0.000 0.750 15 E HN 0.284 nan 8.360 nan 0.000 0.458 16 K N 0.511 120.896 120.400 -0.025 0.000 2.063 16 K HA -0.155 4.131 4.320 -0.057 0.000 0.208 16 K C 2.049 178.652 176.600 0.005 0.000 1.048 16 K CA 1.197 57.481 56.287 -0.005 0.000 0.928 16 K CB 0.112 32.610 32.500 -0.003 0.000 0.713 16 K HN 0.030 nan 8.250 nan 0.000 0.442 17 M N 0.675 120.271 119.600 -0.006 0.000 2.254 17 M HA -0.084 4.361 4.480 -0.057 0.000 0.265 17 M C 2.153 178.463 176.300 0.016 0.000 1.066 17 M CA 1.324 56.628 55.300 0.007 0.000 1.123 17 M CB -0.552 32.047 32.600 -0.003 0.000 1.388 17 M HN 0.358 nan 8.290 nan 0.000 0.425 18 M N 0.200 119.804 119.600 0.006 0.000 2.435 18 M HA 0.096 4.541 4.480 -0.057 0.000 0.265 18 M C 1.032 177.352 176.300 0.033 0.000 1.104 18 M CA 0.242 55.553 55.300 0.018 0.000 1.140 18 M CB -0.543 32.056 32.600 -0.002 0.000 1.372 18 M HN 0.043 nan 8.290 nan 0.000 0.456 19 R N 1.918 122.434 120.500 0.027 0.000 2.811 19 R HA 0.251 4.556 4.340 -0.057 0.000 0.265 19 R C -0.306 176.027 176.300 0.056 0.000 1.026 19 R CA -0.616 55.506 56.100 0.038 0.000 1.142 19 R CB 0.332 30.649 30.300 0.029 0.000 1.027 19 R HN 0.301 nan 8.270 nan 0.000 0.465 20 L N 2.233 123.495 121.223 0.065 0.000 2.628 20 L HA 0.086 4.392 4.340 -0.057 0.000 0.274 20 L C 1.224 178.138 176.870 0.073 0.000 1.209 20 L CA 2.173 57.057 54.840 0.073 0.000 0.930 20 L CB 0.473 42.575 42.059 0.072 0.000 1.183 20 L HN 1.036 nan 8.230 nan 0.000 0.492 21 G N 2.688 111.527 108.800 0.064 0.000 2.179 21 G HA2 -0.302 3.623 3.960 -0.057 0.000 0.260 21 G HA3 -0.302 3.623 3.960 -0.057 0.000 0.260 21 G C 0.915 175.852 174.900 0.061 0.000 0.977 21 G CA 0.514 45.649 45.100 0.060 0.000 0.641 21 G HN 1.190 nan 8.290 nan 0.000 0.533 22 G N -0.113 108.722 108.800 0.058 0.000 2.432 22 G HA2 -0.073 3.853 3.960 -0.057 0.000 0.219 22 G HA3 -0.073 3.853 3.960 -0.057 0.000 0.219 22 G C 1.514 176.441 174.900 0.044 0.000 1.135 22 G CA 1.229 46.359 45.100 0.051 0.000 0.767 22 G HN 0.574 nan 8.290 nan 0.000 0.550 23 R N -0.573 119.951 120.500 0.041 0.000 2.317 23 R HA 0.289 4.595 4.340 -0.057 0.000 0.208 23 R C 0.254 176.573 176.300 0.032 0.000 0.914 23 R CA -0.388 55.732 56.100 0.034 0.000 1.060 23 R CB 0.012 30.331 30.300 0.032 0.000 1.015 23 R HN 0.271 nan 8.270 nan 0.000 0.498 24 L N 1.723 122.968 121.223 0.037 0.000 2.453 24 L HA 0.074 4.380 4.340 -0.057 0.000 0.272 24 L C 0.084 176.983 176.870 0.048 0.000 1.182 24 L CA -0.132 54.729 54.840 0.036 0.000 0.858 24 L CB 0.903 42.985 42.059 0.039 0.000 1.120 24 L HN -0.157 nan 8.230 nan 0.000 0.474 25 V N 4.812 124.752 119.914 0.044 0.000 2.406 25 V HA 0.201 4.286 4.120 -0.057 0.000 0.272 25 V C 0.252 176.389 176.094 0.071 0.000 1.043 25 V CA -0.549 61.781 62.300 0.051 0.000 0.915 25 V CB 1.410 33.257 31.823 0.039 0.000 0.988 25 V HN 0.342 nan 8.190 nan 0.000 0.466 26 L N 5.334 126.605 121.223 0.081 0.000 2.325 26 L HA 0.461 4.767 4.340 -0.057 0.000 0.279 26 L C 0.386 177.303 176.870 0.079 0.000 1.054 26 L CA -0.094 54.807 54.840 0.103 0.000 0.804 26 L CB 1.462 43.587 42.059 0.110 0.000 1.200 26 L HN 0.892 nan 8.230 nan 0.000 0.436 27 N N -0.491 118.259 118.700 0.085 0.000 2.364 27 N HA 0.175 4.880 4.740 -0.057 0.000 0.264 27 N C 0.878 176.413 175.510 0.041 0.000 1.263 27 N CA 0.160 53.244 53.050 0.057 0.000 0.959 27 N CB -0.017 38.504 38.487 0.056 0.000 1.204 27 N HN 0.638 nan 8.380 nan 0.000 0.550 28 T N -2.567 112.002 114.554 0.024 0.000 2.821 28 T HA -0.094 4.222 4.350 -0.057 0.000 0.267 28 T C 1.424 176.123 174.700 -0.002 0.000 1.046 28 T CA 1.098 63.205 62.100 0.011 0.000 1.139 28 T CB -0.311 68.560 68.868 0.005 0.000 0.871 28 T HN 0.485 nan 8.240 nan 0.000 0.454 29 K N 1.026 121.420 120.400 -0.010 0.000 2.097 29 K HA -0.035 4.251 4.320 -0.057 0.000 0.205 29 K C 2.551 179.119 176.600 -0.053 0.000 1.050 29 K CA 1.350 57.612 56.287 -0.041 0.000 0.938 29 K CB -0.057 32.411 32.500 -0.053 0.000 0.718 29 K HN 0.516 nan 8.250 nan 0.000 0.442 30 E N 0.293 120.489 120.200 -0.008 0.000 2.106 30 E HA -0.161 4.155 4.350 -0.057 0.000 0.192 30 E C 1.869 178.485 176.600 0.026 0.000 0.984 30 E CA 0.767 57.180 56.400 0.022 0.000 0.806 30 E CB 0.139 29.922 29.700 0.138 0.000 0.750 30 E HN 0.222 nan 8.360 nan 0.000 0.458 31 E N 0.822 121.040 120.200 0.031 0.000 2.085 31 E HA -0.192 4.124 4.350 -0.057 0.000 0.194 31 E C 2.137 178.741 176.600 0.006 0.000 0.994 31 E CA 0.600 57.017 56.400 0.029 0.000 0.801 31 E CB -0.226 29.491 29.700 0.028 0.000 0.743 31 E HN 0.222 nan 8.360 nan 0.000 0.453 32 L N 0.758 121.971 121.223 -0.017 0.000 2.017 32 L HA -0.146 4.160 4.340 -0.057 0.000 0.208 32 L C 2.298 179.133 176.870 -0.059 0.000 1.073 32 L CA 1.810 56.628 54.840 -0.036 0.000 0.745 32 L CB -1.101 40.928 42.059 -0.049 0.000 0.894 32 L HN 0.008 nan 8.230 nan 0.000 0.432 33 A N -0.030 122.732 122.820 -0.096 0.000 1.908 33 A HA -0.304 3.981 4.320 -0.057 0.000 0.218 33 A C 2.042 179.579 177.584 -0.078 0.000 1.181 33 A CA 2.025 53.969 52.037 -0.155 0.000 0.627 33 A CB -0.864 17.969 19.000 -0.279 0.000 0.818 33 A HN 0.578 nan 8.150 nan 0.000 0.445 34 N N -0.215 118.478 118.700 -0.011 0.000 2.104 34 N HA -0.223 4.482 4.740 -0.057 0.000 0.190 34 N C 1.782 177.323 175.510 0.052 0.000 1.024 34 N CA 1.978 55.060 53.050 0.054 0.000 0.853 34 N CB -0.276 38.263 38.487 0.086 0.000 1.008 34 N HN 0.669 nan 8.380 nan 0.000 0.424 35 E N -0.059 120.157 120.200 0.026 0.000 2.077 35 E HA -0.191 4.124 4.350 -0.057 0.000 0.193 35 E C 1.935 178.548 176.600 0.022 0.000 0.989 35 E CA 0.907 57.322 56.400 0.025 0.000 0.800 35 E CB 0.044 29.751 29.700 0.011 0.000 0.746 35 E HN 0.398 nan 8.360 nan 0.000 0.452 36 R N 0.076 120.576 120.500 -0.000 0.000 2.075 36 R HA -0.115 4.190 4.340 -0.057 0.000 0.232 36 R C 2.650 178.964 176.300 0.024 0.000 1.126 36 R CA 1.168 57.265 56.100 -0.004 0.000 0.963 36 R CB -0.498 29.777 30.300 -0.043 0.000 0.858 36 R HN 0.232 nan 8.270 nan 0.000 0.435 37 L N 0.659 121.902 121.223 0.033 0.000 2.056 37 L HA -0.104 4.202 4.340 -0.057 0.000 0.207 37 L C 2.121 179.086 176.870 0.158 0.000 1.078 37 L CA 1.723 56.619 54.840 0.094 0.000 0.749 37 L CB -0.253 41.866 42.059 0.099 0.000 0.901 37 L HN 0.068 nan 8.230 nan 0.000 0.433 38 M N -0.853 118.833 119.600 0.143 0.000 2.159 38 M HA -0.136 4.310 4.480 -0.057 0.000 0.263 38 M C 2.208 178.558 176.300 0.083 0.000 1.063 38 M CA 1.821 57.197 55.300 0.127 0.000 1.110 38 M CB -1.792 30.871 32.600 0.104 0.000 1.374 38 M HN 0.295 nan 8.290 nan 0.000 0.411 39 T N 1.660 116.253 114.554 0.065 0.000 2.684 39 T HA -0.099 4.217 4.350 -0.057 0.000 0.267 39 T C 2.057 176.793 174.700 0.060 0.000 1.036 39 T CA 1.215 63.344 62.100 0.049 0.000 1.148 39 T CB -0.331 68.557 68.868 0.034 0.000 0.863 39 T HN 0.313 nan 8.240 nan 0.000 0.436 40 L N 0.700 121.970 121.223 0.077 0.000 2.046 40 L HA -0.069 4.237 4.340 -0.057 0.000 0.208 40 L C 2.652 179.594 176.870 0.119 0.000 1.077 40 L CA 1.365 56.262 54.840 0.095 0.000 0.747 40 L CB -0.496 41.626 42.059 0.105 0.000 0.896 40 L HN 0.208 nan 8.230 nan 0.000 0.432 41 K N 1.003 121.486 120.400 0.138 0.000 2.026 41 K HA -0.181 4.104 4.320 -0.057 0.000 0.208 41 K C 2.132 178.770 176.600 0.065 0.000 1.048 41 K CA 1.535 57.897 56.287 0.124 0.000 0.929 41 K CB -0.140 32.428 32.500 0.113 0.000 0.713 41 K HN 0.164 nan 8.250 nan 0.000 0.439 42 I N 1.212 121.808 120.570 0.044 0.000 2.226 42 I HA -0.262 3.873 4.170 -0.057 0.000 0.245 42 I C 2.486 178.619 176.117 0.027 0.000 1.100 42 I CA 1.272 62.583 61.300 0.018 0.000 1.374 42 I CB -0.296 37.712 38.000 0.013 0.000 1.057 42 I HN 0.304 nan 8.210 nan 0.000 0.413 43 A N 0.143 122.990 122.820 0.044 0.000 1.933 43 A HA -0.230 4.056 4.320 -0.057 0.000 0.218 43 A C 2.217 179.840 177.584 0.065 0.000 1.175 43 A CA 1.709 53.775 52.037 0.048 0.000 0.628 43 A CB -0.547 18.483 19.000 0.052 0.000 0.814 43 A HN 0.445 nan 8.150 nan 0.000 0.444 44 E N -0.831 119.426 120.200 0.094 0.000 2.072 44 E HA -0.137 4.178 4.350 -0.057 0.000 0.191 44 E C 2.094 178.769 176.600 0.125 0.000 0.985 44 E CA 1.275 57.754 56.400 0.132 0.000 0.801 44 E CB -0.219 29.594 29.700 0.188 0.000 0.750 44 E HN 0.641 nan 8.360 nan 0.000 0.452 45 M N 0.308 119.956 119.600 0.081 0.000 2.132 45 M HA -0.158 4.288 4.480 -0.057 0.000 0.263 45 M C 2.173 178.445 176.300 -0.046 0.000 1.065 45 M CA 1.230 56.527 55.300 -0.004 0.000 1.122 45 M CB -0.020 32.541 32.600 -0.064 0.000 1.365 45 M HN -0.128 nan 8.290 nan 0.000 0.411 46 K N 0.410 120.800 120.400 -0.016 0.000 2.057 46 K HA -0.207 4.078 4.320 -0.057 0.000 0.207 46 K C 1.789 178.386 176.600 -0.004 0.000 1.049 46 K CA 1.484 57.760 56.287 -0.019 0.000 0.931 46 K CB -0.186 32.310 32.500 -0.005 0.000 0.714 46 K HN 0.104 nan 8.250 nan 0.000 0.440 47 E N 0.161 120.376 120.200 0.025 0.000 2.110 47 E HA -0.106 4.210 4.350 -0.057 0.000 0.193 47 E C 1.625 178.253 176.600 0.047 0.000 0.988 47 E CA 1.518 57.942 56.400 0.040 0.000 0.804 47 E CB -0.270 29.466 29.700 0.059 0.000 0.745 47 E HN 0.288 nan 8.360 nan 0.000 0.458 48 A N 0.250 123.106 122.820 0.061 0.000 1.930 48 A HA -0.126 4.159 4.320 -0.057 0.000 0.217 48 A C 2.261 179.835 177.584 -0.017 0.000 1.175 48 A CA 1.681 53.765 52.037 0.080 0.000 0.627 48 A CB -0.517 18.603 19.000 0.200 0.000 0.815 48 A HN 0.356 nan 8.150 nan 0.000 0.443 49 M N -1.242 118.309 119.600 -0.081 0.000 2.213 49 M HA -0.131 4.314 4.480 -0.057 0.000 0.263 49 M C 2.342 178.620 176.300 -0.036 0.000 1.062 49 M CA 1.757 57.004 55.300 -0.088 0.000 1.105 49 M CB -0.330 32.208 32.600 -0.105 0.000 1.385 49 M HN 0.487 nan 8.290 nan 0.000 0.417 50 R N 0.524 121.016 120.500 -0.014 0.000 2.066 50 R HA -0.134 4.171 4.340 -0.057 0.000 0.232 50 R C 2.098 178.406 176.300 0.013 0.000 1.131 50 R CA 2.144 58.245 56.100 0.001 0.000 0.955 50 R CB -0.188 30.117 30.300 0.009 0.000 0.851 50 R HN 0.470 nan 8.270 nan 0.000 0.432 51 T N -2.360 112.210 114.554 0.026 0.000 3.014 51 T HA 0.209 4.525 4.350 -0.057 0.000 0.250 51 T C 1.177 175.904 174.700 0.046 0.000 1.060 51 T CA 0.352 62.474 62.100 0.038 0.000 1.040 51 T CB 0.111 69.009 68.868 0.050 0.000 0.971 51 T HN 0.371 nan 8.240 nan 0.000 0.497 52 L N -0.494 120.758 121.223 0.048 0.000 4.429 52 L HA -0.130 4.176 4.340 -0.057 0.000 0.422 52 L C -0.273 176.665 176.870 0.114 0.000 1.149 52 L CA 0.150 55.032 54.840 0.069 0.000 0.972 52 L CB -2.072 40.018 42.059 0.052 0.000 2.059 52 L HN 0.421 nan 8.230 nan 0.000 0.870 53 I N 0.861 121.503 120.570 0.119 0.000 2.278 53 I HA 0.204 4.340 4.170 -0.057 0.000 0.296 53 I C -0.095 176.157 176.117 0.225 0.000 1.121 53 I CA 0.220 61.599 61.300 0.133 0.000 1.267 53 I CB 0.262 38.316 38.000 0.091 0.000 1.447 53 I HN 0.037 nan 8.210 nan 0.000 0.509 54 F N 9.322 129.298 119.950 0.042 0.000 2.577 54 F HA 0.491 4.976 4.527 -0.070 0.000 0.344 54 F C -2.152 173.697 175.800 0.082 0.000 1.145 54 F CA -2.768 55.268 58.000 0.059 0.000 0.996 54 F CB 1.577 40.603 39.000 0.044 0.000 1.248 54 F HN 0.176 nan 8.300 nan 0.000 0.447 55 P HA -0.111 nan 4.420 nan 0.000 0.216 55 P C -1.588 175.593 177.300 -0.199 0.000 1.153 55 P CA 1.773 64.773 63.100 -0.166 0.000 0.858 55 P CB -0.598 31.056 31.700 -0.077 0.000 0.789 56 P HA -0.112 nan 4.420 nan 0.000 0.222 56 P C 1.405 178.646 177.300 -0.098 0.000 1.147 56 P CA 1.677 64.631 63.100 -0.243 0.000 0.790 56 P CB -0.631 30.846 31.700 -0.371 0.000 0.780 57 S N -2.934 112.737 115.700 -0.049 0.000 2.558 57 S HA 0.142 4.578 4.470 -0.057 0.000 0.217 57 S C 0.803 175.443 174.600 0.066 0.000 0.975 57 S CA 0.037 58.299 58.200 0.103 0.000 0.912 57 S CB -0.746 62.611 63.200 0.262 0.000 0.776 57 S HN -0.005 nan 8.310 nan 0.000 0.526 58 M N 1.543 121.162 119.600 0.032 0.000 2.573 58 M HA 0.363 4.809 4.480 -0.057 0.000 0.309 58 M C 0.257 176.582 176.300 0.041 0.000 1.202 58 M CA -0.770 54.559 55.300 0.048 0.000 0.975 58 M CB 0.734 33.356 32.600 0.037 0.000 1.600 58 M HN 0.149 nan 8.290 nan 0.000 0.479 59 H N 1.196 120.250 119.070 -0.027 0.000 2.964 59 H HA -0.035 4.489 4.556 -0.054 0.000 0.328 59 H C 0.276 175.568 175.328 -0.061 0.000 1.030 59 H CA 0.637 56.638 56.048 -0.079 0.000 1.445 59 H CB 0.582 30.274 29.762 -0.117 0.000 1.449 59 H HN 0.696 nan 8.280 nan 0.000 0.581 60 F N 5.616 125.378 119.950 -0.312 0.000 2.147 60 F HA -0.294 4.198 4.527 -0.059 0.000 0.301 60 F C 1.325 177.234 175.800 0.181 0.000 1.084 60 F CA 1.292 59.226 58.000 -0.110 0.000 1.268 60 F CB -0.324 38.550 39.000 -0.210 0.000 1.009 60 F HN 0.449 nan 8.300 nan 0.000 0.486 61 F N 0.188 120.267 119.950 0.215 0.000 2.161 61 F HA -0.193 4.306 4.527 -0.047 0.000 0.300 61 F C 2.362 178.101 175.800 -0.102 0.000 1.089 61 F CA 1.250 59.247 58.000 -0.005 0.000 1.282 61 F CB -1.521 37.519 39.000 0.068 0.000 1.010 61 F HN 0.089 nan 8.300 nan 0.000 0.485 62 Q N -0.718 119.169 119.800 0.145 0.000 2.376 62 Q HA 0.264 4.570 4.340 -0.057 0.000 0.206 62 Q C 2.180 178.182 176.000 0.003 0.000 0.921 62 Q CA 0.921 56.775 55.803 0.085 0.000 0.911 62 Q CB -0.384 28.396 28.738 0.070 0.000 1.032 62 Q HN 0.283 nan 8.270 nan 0.000 0.510 63 A N 0.370 123.123 122.820 -0.111 0.000 2.072 63 A HA -0.060 4.226 4.320 -0.057 0.000 0.216 63 A C 1.882 179.239 177.584 -0.379 0.000 1.156 63 A CA 0.843 52.750 52.037 -0.216 0.000 0.701 63 A CB -0.209 18.727 19.000 -0.107 0.000 0.816 63 A HN 0.219 nan 8.150 nan 0.000 0.458 64 K N 0.374 120.467 120.400 -0.512 0.000 2.020 64 K HA -0.308 3.978 4.320 -0.057 0.000 0.212 64 K C 1.942 178.352 176.600 -0.316 0.000 1.050 64 K CA 2.273 58.209 56.287 -0.584 0.000 0.929 64 K CB -0.452 31.576 32.500 -0.787 0.000 0.714 64 K HN 0.837 nan 8.250 nan 0.000 0.443 65 H N -0.435 118.503 119.070 -0.220 0.000 2.421 65 H HA -0.072 4.451 4.556 -0.056 0.000 0.298 65 H C 1.901 177.153 175.328 -0.125 0.000 1.087 65 H CA 1.584 57.549 56.048 -0.138 0.000 1.330 65 H CB -0.349 29.355 29.762 -0.097 0.000 1.388 65 H HN 0.188 nan 8.280 nan 0.000 0.526 66 L N -0.092 120.703 121.223 -0.713 0.000 2.131 66 L HA -0.004 4.302 4.340 -0.057 0.000 0.206 66 L C 2.405 179.081 176.870 -0.323 0.000 1.087 66 L CA 0.762 55.329 54.840 -0.456 0.000 0.767 66 L CB -0.233 41.561 42.059 -0.442 0.000 0.917 66 L HN 0.302 nan 8.230 nan 0.000 0.441 67 I N -0.097 120.210 120.570 -0.439 0.000 2.286 67 I HA -0.261 3.875 4.170 -0.057 0.000 0.248 67 I C 2.235 177.948 176.117 -0.674 0.000 1.115 67 I CA 1.302 62.192 61.300 -0.683 0.000 1.392 67 I CB -0.196 37.308 38.000 -0.827 0.000 1.065 67 I HN 0.274 nan 8.210 nan 0.000 0.418 68 E N 0.418 120.322 120.200 -0.494 0.000 2.338 68 E HA -0.153 4.163 4.350 -0.057 0.000 0.197 68 E C 1.882 178.477 176.600 -0.007 0.000 1.007 68 E CA 0.592 56.825 56.400 -0.279 0.000 0.849 68 E CB 0.068 29.712 29.700 -0.093 0.000 0.774 68 E HN 0.394 nan 8.360 nan 0.000 0.506 69 R N 0.221 120.698 120.500 -0.039 0.000 2.317 69 R HA 0.117 4.423 4.340 -0.057 0.000 0.208 69 R C 0.515 176.855 176.300 0.067 0.000 0.914 69 R CA -0.126 55.993 56.100 0.032 0.000 1.060 69 R CB 0.635 30.947 30.300 0.020 0.000 1.015 69 R HN -0.126 nan 8.270 nan 0.000 0.498 70 S N 0.308 116.056 115.700 0.079 0.000 2.545 70 S HA 0.044 4.480 4.470 -0.057 0.000 0.275 70 S C 1.096 175.827 174.600 0.218 0.000 1.299 70 S CA -0.653 57.646 58.200 0.165 0.000 1.048 70 S CB 1.125 64.454 63.200 0.214 0.000 0.938 70 S HN 0.133 nan 8.310 nan 0.000 0.496 71 Q N 3.344 123.254 119.800 0.184 0.000 2.172 71 Q HA -0.046 4.259 4.340 -0.057 0.000 0.200 71 Q C 2.170 178.277 176.000 0.179 0.000 0.964 71 Q CA 0.993 56.886 55.803 0.150 0.000 0.855 71 Q CB -0.495 28.311 28.738 0.113 0.000 0.918 71 Q HN 0.703 nan 8.270 nan 0.000 0.444 72 V N 0.860 120.933 119.914 0.265 0.000 2.307 72 V HA -0.227 3.859 4.120 -0.057 0.000 0.245 72 V C 2.041 178.343 176.094 0.346 0.000 1.045 72 V CA 1.669 64.165 62.300 0.326 0.000 1.024 72 V CB -0.744 31.340 31.823 0.435 0.000 0.651 72 V HN 0.203 nan 8.190 nan 0.000 0.449 73 F N 2.016 122.126 119.950 0.267 0.000 2.126 73 F HA -0.250 4.242 4.527 -0.058 0.000 0.299 73 F C 2.243 178.057 175.800 0.025 0.000 1.096 73 F CA 2.199 60.274 58.000 0.125 0.000 1.255 73 F CB -0.526 38.421 39.000 -0.088 0.000 0.997 73 F HN 0.248 nan 8.300 nan 0.000 0.479 74 N N 0.644 119.330 118.700 -0.024 0.000 2.120 74 N HA -0.201 4.505 4.740 -0.057 0.000 0.188 74 N C 1.796 177.225 175.510 -0.135 0.000 1.024 74 N CA 2.154 55.130 53.050 -0.124 0.000 0.852 74 N CB -0.411 38.082 38.487 0.010 0.000 1.003 74 N HN 0.440 nan 8.380 nan 0.000 0.424 75 I N 0.056 120.608 120.570 -0.030 0.000 2.252 75 I HA -0.225 3.911 4.170 -0.057 0.000 0.245 75 I C 1.976 178.092 176.117 -0.002 0.000 1.102 75 I CA 0.726 62.048 61.300 0.038 0.000 1.385 75 I CB -0.186 37.857 38.000 0.071 0.000 1.064 75 I HN 0.192 nan 8.210 nan 0.000 0.414 76 L N -0.138 121.019 121.223 -0.110 0.000 2.083 76 L HA -0.176 4.129 4.340 -0.057 0.000 0.209 76 L C 2.760 179.405 176.870 -0.375 0.000 1.083 76 L CA 0.957 55.668 54.840 -0.215 0.000 0.752 76 L CB -0.629 41.383 42.059 -0.079 0.000 0.899 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 R N 0.032 120.225 120.500 -0.511 0.000 2.103 77 R HA -0.167 4.139 4.340 -0.057 0.000 0.242 77 R C 2.130 178.234 176.300 -0.326 0.000 1.142 77 R CA 1.691 57.487 56.100 -0.506 0.000 0.960 77 R CB -0.526 29.410 30.300 -0.607 0.000 0.858 77 R HN 0.417 nan 8.270 nan 0.000 0.439 78 M N -0.369 119.091 119.600 -0.234 0.000 2.419 78 M HA -0.002 4.443 4.480 -0.057 0.000 0.264 78 M C 1.252 177.375 176.300 -0.294 0.000 1.082 78 M CA 0.418 55.634 55.300 -0.140 0.000 1.119 78 M CB 0.019 32.649 32.600 0.050 0.000 1.398 78 M HN 0.061 nan 8.290 nan 0.000 0.453 79 M N 3.350 122.592 119.600 -0.596 0.000 2.252 79 M HA 0.097 4.542 4.480 -0.057 0.000 0.348 79 M C -2.088 173.852 176.300 -0.601 0.000 1.334 79 M CA -1.574 53.009 55.300 -1.195 0.000 1.071 79 M CB 0.559 32.529 32.600 -1.050 0.000 1.763 79 M HN -0.225 nan 8.290 nan 0.000 0.452 80 P HA 0.136 nan 4.420 nan 0.000 0.275 80 P C -1.157 176.225 177.300 0.137 0.000 1.276 80 P CA 0.134 63.192 63.100 -0.070 0.000 0.782 80 P CB 0.261 31.943 31.700 -0.030 0.000 0.851 81 K N 2.309 122.684 120.400 -0.041 0.000 2.444 81 K HA 0.190 4.476 4.320 -0.057 0.000 0.193 81 K C 1.432 178.036 176.600 0.006 0.000 1.024 81 K CA 0.505 56.683 56.287 -0.182 0.000 1.077 81 K CB -0.056 32.090 32.500 -0.590 0.000 0.833 81 K HN 0.709 nan 8.250 nan 0.000 0.517 82 G N 1.361 110.231 108.800 0.116 0.000 2.972 82 G HA2 -0.287 3.639 3.960 -0.057 0.000 0.265 82 G HA3 -0.287 3.639 3.960 -0.057 0.000 0.265 82 G C -0.480 174.566 174.900 0.243 0.000 1.506 82 G CA -0.243 44.839 45.100 -0.030 0.000 1.016 82 G HN 0.454 nan 8.290 nan 0.000 0.563 83 A N -0.188 122.744 122.820 0.187 0.000 2.374 83 A HA 0.992 5.278 4.320 -0.057 0.000 0.317 83 A C 0.085 177.792 177.584 0.205 0.000 1.094 83 A CA 0.816 53.034 52.037 0.302 0.000 0.765 83 A CB 1.699 20.972 19.000 0.454 0.000 1.268 83 A HN 2.414 nan 8.150 nan 0.000 0.438 84 A N 1.931 124.828 122.820 0.127 0.000 2.366 84 A HA 0.573 4.858 4.320 -0.057 0.000 0.322 84 A C 0.329 177.887 177.584 -0.044 0.000 1.397 84 A CA -0.376 51.717 52.037 0.093 0.000 0.984 84 A CB -0.394 18.654 19.000 0.081 0.000 1.149 84 A HN 0.828 nan 8.150 nan 0.000 0.540 85 L N 0.922 122.161 121.223 0.026 0.000 2.554 85 L HA 0.160 4.466 4.340 -0.057 0.000 0.225 85 L C 0.631 177.470 176.870 -0.053 0.000 1.104 85 L CA 0.485 55.308 54.840 -0.027 0.000 0.866 85 L CB -0.030 42.063 42.059 0.056 0.000 1.047 85 L HN 0.876 nan 8.230 nan 0.000 0.468 86 H N 0.800 119.817 119.070 -0.089 0.000 2.953 86 H HA 0.628 5.152 4.556 -0.052 0.000 0.290 86 H C -1.171 174.116 175.328 -0.068 0.000 1.113 86 H CA -0.318 55.660 56.048 -0.116 0.000 1.454 86 H CB 0.469 30.160 29.762 -0.118 0.000 1.525 86 H HN -0.058 nan 8.280 nan 0.000 0.505 87 L N 3.654 124.803 121.223 -0.123 0.000 2.424 87 L HA 0.404 4.710 4.340 -0.057 0.000 0.258 87 L C -0.653 176.099 176.870 -0.196 0.000 0.995 87 L CA -1.013 53.817 54.840 -0.016 0.000 0.821 87 L CB 2.539 44.540 42.059 -0.098 0.000 1.383 87 L HN 0.610 nan 8.230 nan 0.000 0.410 88 H N 0.582 119.741 119.070 0.148 0.000 2.499 88 H HA 0.132 4.652 4.556 -0.059 0.000 0.340 88 H C -0.262 175.167 175.328 0.168 0.000 1.148 88 H CA -0.617 55.519 56.048 0.147 0.000 1.215 88 H CB 2.354 32.249 29.762 0.221 0.000 1.529 88 H HN 0.752 nan 8.280 nan 0.000 0.510 89 D N 1.700 122.263 120.400 0.273 0.000 2.149 89 D HA -0.205 4.401 4.640 -0.057 0.000 0.194 89 D C 1.432 177.923 176.300 0.318 0.000 1.001 89 D CA 1.511 55.682 54.000 0.285 0.000 0.849 89 D CB -0.218 40.775 40.800 0.321 0.000 0.939 89 D HN 0.681 nan 8.370 nan 0.000 0.449 90 I N -4.605 116.156 120.570 0.320 0.000 3.936 90 I HA 0.568 4.704 4.170 -0.057 0.000 0.330 90 I C 1.117 177.376 176.117 0.236 0.000 1.509 90 I CA -0.313 61.104 61.300 0.196 0.000 1.126 90 I CB 0.707 38.754 38.000 0.079 0.000 1.115 90 I HN 0.002 nan 8.210 nan 0.000 0.424 91 G N 2.161 111.141 108.800 0.300 0.000 3.774 91 G HA2 0.352 4.277 3.960 -0.057 0.000 0.287 91 G HA3 0.352 4.277 3.960 -0.057 0.000 0.287 91 G C 0.876 175.894 174.900 0.197 0.000 1.030 91 G CA -0.046 45.157 45.100 0.171 0.000 0.824 91 G HN 0.587 nan 8.290 nan 0.000 0.518 92 I N -2.815 117.917 120.570 0.270 0.000 4.009 92 I HA 0.473 4.608 4.170 -0.057 0.000 0.331 92 I C -0.853 175.326 176.117 0.104 0.000 1.462 92 I CA -0.307 61.139 61.300 0.244 0.000 1.117 92 I CB 1.049 39.181 38.000 0.221 0.000 1.091 92 I HN -0.233 nan 8.210 nan 0.000 0.410 93 V N 1.058 120.977 119.914 0.009 0.000 2.577 93 V HA 0.285 4.370 4.120 -0.057 0.000 0.303 93 V C 0.380 176.497 176.094 0.038 0.000 1.042 93 V CA -0.452 61.760 62.300 -0.147 0.000 0.872 93 V CB 1.710 33.180 31.823 -0.588 0.000 0.998 93 V HN 0.236 nan 8.190 nan 0.000 0.423 94 T N 6.563 121.137 114.554 0.034 0.000 2.891 94 T HA -0.023 4.292 4.350 -0.057 0.000 0.296 94 T C 1.435 176.247 174.700 0.187 0.000 1.025 94 T CA 0.253 62.412 62.100 0.098 0.000 1.149 94 T CB 0.169 69.085 68.868 0.080 0.000 1.007 94 T HN 0.490 nan 8.240 nan 0.000 0.528 95 M N 2.084 121.797 119.600 0.188 0.000 2.394 95 M HA -0.046 4.400 4.480 -0.057 0.000 0.264 95 M C 1.842 178.301 176.300 0.265 0.000 1.073 95 M CA 1.007 56.467 55.300 0.266 0.000 1.111 95 M CB -1.097 31.670 32.600 0.278 0.000 1.401 95 M HN 0.631 nan 8.290 nan 0.000 0.448 96 D N -0.263 120.252 120.400 0.192 0.000 2.133 96 D HA -0.253 4.353 4.640 -0.057 0.000 0.192 96 D C 1.643 178.069 176.300 0.209 0.000 1.001 96 D CA 1.852 55.945 54.000 0.155 0.000 0.844 96 D CB -0.132 40.748 40.800 0.133 0.000 0.944 96 D HN 0.503 nan 8.370 nan 0.000 0.447 97 W N 0.755 122.102 121.300 0.079 0.000 2.374 97 W HA -0.068 4.558 4.660 -0.058 0.000 0.288 97 W C 1.706 178.300 176.519 0.126 0.000 1.218 97 W CA 0.893 58.289 57.345 0.084 0.000 1.245 97 W CB -0.260 29.235 29.460 0.057 0.000 1.126 97 W HN 0.006 nan 8.180 nan 0.000 0.545 98 L N -0.370 120.987 121.223 0.224 0.000 2.046 98 L HA -0.255 4.050 4.340 -0.057 0.000 0.208 98 L C 2.180 179.068 176.870 0.029 0.000 1.077 98 L CA 1.490 56.370 54.840 0.067 0.000 0.747 98 L CB -1.069 41.144 42.059 0.255 0.000 0.896 98 L HN -0.093 nan 8.230 nan 0.000 0.432 99 V N -0.765 119.209 119.914 0.100 0.000 2.273 99 V HA -0.177 3.909 4.120 -0.057 0.000 0.242 99 V C 2.573 178.716 176.094 0.082 0.000 1.035 99 V CA 1.424 63.732 62.300 0.014 0.000 1.013 99 V CB -0.531 31.226 31.823 -0.109 0.000 0.652 99 V HN 0.372 nan 8.190 nan 0.000 0.452 100 R N -0.036 120.503 120.500 0.066 0.000 2.115 100 R HA -0.061 4.245 4.340 -0.057 0.000 0.226 100 R C 2.086 178.396 176.300 0.016 0.000 1.100 100 R CA 1.194 57.335 56.100 0.067 0.000 0.980 100 R CB -0.461 29.847 30.300 0.013 0.000 0.875 100 R HN 0.550 nan 8.270 nan 0.000 0.445 101 N N 0.076 118.702 118.700 -0.122 0.000 2.517 101 N HA -0.058 4.648 4.740 -0.057 0.000 0.202 101 N C 1.777 177.167 175.510 -0.201 0.000 1.042 101 N CA 0.787 53.697 53.050 -0.233 0.000 0.952 101 N CB 0.044 38.205 38.487 -0.543 0.000 1.211 101 N HN -0.137 nan 8.380 nan 0.000 0.458 102 V N 1.503 121.177 119.914 -0.400 0.000 2.358 102 V HA -0.156 3.930 4.120 -0.057 0.000 0.246 102 V C 2.437 178.551 176.094 0.032 0.000 1.047 102 V CA 2.290 64.457 62.300 -0.222 0.000 1.035 102 V CB -1.115 30.502 31.823 -0.343 0.000 0.658 102 V HN 0.637 nan 8.190 nan 0.000 0.452 103 T N -3.252 111.275 114.554 -0.046 0.000 3.113 103 T HA -0.113 4.203 4.350 -0.057 0.000 0.263 103 T C 1.415 176.026 174.700 -0.147 0.000 1.143 103 T CA 0.895 62.921 62.100 -0.124 0.000 1.090 103 T CB -0.480 68.275 68.868 -0.188 0.000 0.922 103 T HN 0.498 nan 8.240 nan 0.000 0.521 104 Y N 1.080 121.373 120.300 -0.011 0.000 2.466 104 Y HA 0.409 4.924 4.550 -0.058 0.000 0.272 104 Y C 1.422 177.343 175.900 0.034 0.000 1.169 104 Y CA -0.807 57.299 58.100 0.009 0.000 1.285 104 Y CB 0.151 38.609 38.460 -0.003 0.000 1.078 104 Y HN 0.055 nan 8.280 nan 0.000 0.523 105 R N 0.971 121.590 120.500 0.198 0.000 2.582 105 R HA 0.171 4.477 4.340 -0.057 0.000 0.271 105 R C -2.444 173.984 176.300 0.214 0.000 1.078 105 R CA -1.775 54.463 56.100 0.230 0.000 1.127 105 R CB -0.230 30.257 30.300 0.311 0.000 1.038 105 R HN -0.094 nan 8.270 nan 0.000 0.500 106 P HA -0.080 nan 4.420 nan 0.000 0.265 106 P C -0.782 176.543 177.300 0.041 0.000 1.187 106 P CA 0.642 63.689 63.100 -0.090 0.000 0.766 106 P CB 0.370 31.950 31.700 -0.200 0.000 0.820 107 H N -2.563 116.584 119.070 0.129 0.000 3.428 107 H HA -0.173 4.349 4.556 -0.057 0.000 0.204 107 H C 0.210 175.507 175.328 -0.051 0.000 1.078 107 H CA 0.076 56.200 56.048 0.127 0.000 1.183 107 H CB -2.004 27.910 29.762 0.253 0.000 1.132 107 H HN 0.449 nan 8.280 nan 0.000 0.323 108 C N 3.265 122.434 119.300 -0.218 0.000 2.627 108 C HA 0.304 4.730 4.460 -0.057 0.000 0.404 108 C C 0.884 175.633 174.990 -0.401 0.000 1.340 108 C CA 0.162 58.784 59.018 -0.661 0.000 1.758 108 C CB -0.986 26.377 27.740 -0.629 0.000 2.501 108 C HN 0.339 nan 8.230 nan 0.000 0.588 109 H N 3.578 122.521 119.070 -0.211 0.000 2.573 109 H HA 0.675 5.197 4.556 -0.057 0.000 0.351 109 H C -0.110 175.311 175.328 0.154 0.000 1.163 109 H CA -0.463 55.603 56.048 0.029 0.000 1.205 109 H CB 1.320 31.120 29.762 0.064 0.000 1.605 109 H HN 0.713 nan 8.280 nan 0.000 0.525 110 I N 1.190 121.883 120.570 0.204 0.000 2.646 110 I HA 0.510 4.646 4.170 -0.057 0.000 0.299 110 I C -0.940 175.041 176.117 -0.227 0.000 1.036 110 I CA -0.606 60.563 61.300 -0.218 0.000 1.074 110 I CB 0.989 38.731 38.000 -0.430 0.000 1.258 110 I HN 0.694 nan 8.210 nan 0.000 0.430 111 c N 5.714 123.908 118.600 -0.677 0.000 3.241 111 c HA 0.665 5.201 4.570 -0.057 0.000 0.312 111 c C -1.733 171.831 174.090 -0.877 0.000 1.350 111 c CA -0.637 55.222 56.329 -0.784 0.000 1.415 111 c CB 1.748 43.343 42.510 -1.524 0.000 1.770 111 c HN 0.650 nan 8.230 nan 0.000 0.466 112 F N 2.375 122.139 119.950 -0.310 0.000 2.518 112 F HA 0.453 4.945 4.527 -0.058 0.000 0.323 112 F C 0.911 176.616 175.800 -0.158 0.000 1.129 112 F CA -0.342 57.552 58.000 -0.176 0.000 0.920 112 F CB 2.006 40.948 39.000 -0.097 0.000 1.160 112 F HN 0.598 nan 8.300 nan 0.000 0.440 113 T N 2.558 117.145 114.554 0.055 0.000 2.734 113 T HA 0.023 4.338 4.350 -0.057 0.000 0.314 113 T C -1.602 173.116 174.700 0.030 0.000 1.057 113 T CA -0.884 61.228 62.100 0.021 0.000 1.047 113 T CB 0.325 69.216 68.868 0.038 0.000 0.991 113 T HN 0.331 nan 8.240 nan 0.000 0.540 114 P HA -0.151 nan 4.420 nan 0.000 0.216 114 P C 1.570 178.875 177.300 0.010 0.000 1.154 114 P CA 1.101 64.201 63.100 0.001 0.000 0.865 114 P CB 0.046 31.742 31.700 -0.007 0.000 0.789 115 R N -1.175 119.332 120.500 0.011 0.000 2.237 115 R HA -0.020 4.285 4.340 -0.057 0.000 0.219 115 R C 0.991 177.316 176.300 0.043 0.000 1.080 115 R CA 1.225 57.335 56.100 0.017 0.000 0.995 115 R CB -0.545 29.757 30.300 0.004 0.000 0.875 115 R HN 0.294 nan 8.270 nan 0.000 0.462 116 G N 0.386 109.231 108.800 0.074 0.000 2.138 116 G HA2 -0.186 3.740 3.960 -0.057 0.000 0.193 116 G HA3 -0.186 3.740 3.960 -0.057 0.000 0.193 116 G C -0.013 175.027 174.900 0.233 0.000 0.998 116 G CA -0.143 45.033 45.100 0.127 0.000 0.668 116 G HN 0.227 nan 8.290 nan 0.000 0.516 117 I N 1.415 122.098 120.570 0.189 0.000 2.371 117 I HA 0.339 4.475 4.170 -0.057 0.000 0.290 117 I C 1.194 177.409 176.117 0.164 0.000 1.028 117 I CA -0.549 60.875 61.300 0.206 0.000 1.345 117 I CB 1.330 39.427 38.000 0.161 0.000 1.407 117 I HN 0.288 nan 8.210 nan 0.000 0.501 118 M N 7.474 127.125 119.600 0.086 0.000 2.248 118 M HA 0.084 4.530 4.480 -0.057 0.000 0.345 118 M C -0.284 175.874 176.300 -0.236 0.000 1.243 118 M CA 0.800 55.894 55.300 -0.343 0.000 1.090 118 M CB 0.286 32.743 32.600 -0.239 0.000 1.683 118 M HN 0.687 nan 8.290 nan 0.000 0.450 119 Q N 3.123 122.604 119.800 -0.533 0.000 2.511 119 Q HA 0.616 4.922 4.340 -0.057 0.000 0.289 119 Q C -1.969 173.750 176.000 -0.468 0.000 1.021 119 Q CA -0.960 54.637 55.803 -0.344 0.000 0.785 119 Q CB 1.680 30.311 28.738 -0.178 0.000 1.472 119 Q HN 0.637 nan 8.270 nan 0.000 0.411 120 F N -0.366 119.636 119.950 0.086 0.000 2.588 120 F HA 0.763 5.255 4.527 -0.058 0.000 0.314 120 F C -0.410 175.420 175.800 0.051 0.000 1.069 120 F CA -0.804 57.275 58.000 0.131 0.000 0.931 120 F CB 2.783 41.762 39.000 -0.035 0.000 1.260 120 F HN 0.608 nan 8.300 nan 0.000 0.465 121 R N 1.287 121.807 120.500 0.034 0.000 2.535 121 R HA 0.499 4.805 4.340 -0.057 0.000 0.274 121 R C -2.150 174.022 176.300 -0.213 0.000 1.090 121 R CA -0.539 55.409 56.100 -0.252 0.000 0.930 121 R CB 1.026 30.756 30.300 -0.950 0.000 1.223 121 R HN 0.513 nan 8.270 nan 0.000 0.441 122 F N 3.165 123.096 119.950 -0.031 0.000 2.420 122 F HA 0.709 5.201 4.527 -0.058 0.000 0.352 122 F C 0.536 176.250 175.800 -0.144 0.000 1.108 122 F CA 0.423 58.300 58.000 -0.205 0.000 1.162 122 F CB 1.879 40.289 39.000 -0.982 0.000 1.118 122 F HN 0.647 nan 8.300 nan 0.000 0.510 123 A N 3.125 126.002 122.820 0.094 0.000 2.605 123 A HA 0.641 4.927 4.320 -0.057 0.000 0.294 123 A C -2.053 175.585 177.584 0.090 0.000 1.062 123 A CA -0.593 51.420 52.037 -0.040 0.000 0.682 123 A CB 1.342 20.137 19.000 -0.343 0.000 1.278 123 A HN 0.805 nan 8.150 nan 0.000 0.410 124 H N 1.659 120.679 119.070 -0.083 0.000 3.017 124 H HA 0.638 5.160 4.556 -0.057 0.000 0.340 124 H C -2.344 172.954 175.328 -0.050 0.000 1.014 124 H CA -0.880 55.143 56.048 -0.042 0.000 1.341 124 H CB 1.647 31.317 29.762 -0.153 0.000 1.739 124 H HN 0.719 nan 8.280 nan 0.000 0.506 125 P HA 0.167 nan 4.420 nan 0.000 0.297 125 P C -0.431 176.728 177.300 -0.235 0.000 1.303 125 P CA -0.646 62.199 63.100 -0.426 0.000 0.753 125 P CB 0.433 31.957 31.700 -0.294 0.000 1.281 126 T N 2.361 116.822 114.554 -0.154 0.000 2.849 126 T HA 0.091 4.407 4.350 -0.057 0.000 0.289 126 T C -2.008 172.550 174.700 -0.237 0.000 1.010 126 T CA -0.056 61.928 62.100 -0.194 0.000 1.161 126 T CB -0.979 67.917 68.868 0.047 0.000 0.989 126 T HN 0.359 nan 8.240 nan 0.000 0.523 127 P HA 0.171 nan 4.420 nan 0.000 0.269 127 P C 0.268 177.544 177.300 -0.040 0.000 1.215 127 P CA -0.324 62.593 63.100 -0.305 0.000 0.780 127 P CB 0.573 31.875 31.700 -0.663 0.000 0.898 128 R N 2.534 123.032 120.500 -0.002 0.000 2.539 128 R HA 0.277 4.582 4.340 -0.057 0.000 0.275 128 R C -1.967 174.419 176.300 0.143 0.000 1.077 128 R CA -1.452 54.685 56.100 0.062 0.000 1.097 128 R CB -0.530 29.784 30.300 0.022 0.000 1.018 128 R HN 0.402 nan 8.270 nan 0.000 0.483 129 P HA -0.079 nan 4.420 nan 0.000 0.262 129 P C -0.422 176.930 177.300 0.087 0.000 1.182 129 P CA 0.395 63.556 63.100 0.102 0.000 0.761 129 P CB 0.747 32.475 31.700 0.046 0.000 0.795 130 S N 1.431 117.190 115.700 0.100 0.000 2.721 130 S HA 0.340 4.776 4.470 -0.057 0.000 0.296 130 S C 1.090 175.714 174.600 0.040 0.000 1.093 130 S CA -0.401 57.845 58.200 0.077 0.000 0.959 130 S CB 1.041 64.310 63.200 0.116 0.000 1.301 130 S HN 0.321 nan 8.310 nan 0.000 0.550 131 E N -0.134 120.088 120.200 0.037 0.000 2.230 131 E HA 0.154 4.469 4.350 -0.057 0.000 0.192 131 E C 1.136 177.745 176.600 0.015 0.000 0.987 131 E CA 0.455 56.867 56.400 0.020 0.000 0.841 131 E CB 0.118 29.829 29.700 0.018 0.000 0.783 131 E HN 0.356 nan 8.360 nan 0.000 0.481 132 K N -0.719 119.701 120.400 0.035 0.000 2.444 132 K HA 0.124 4.410 4.320 -0.057 0.000 0.193 132 K C -0.504 176.076 176.600 -0.032 0.000 1.024 132 K CA 0.064 56.371 56.287 0.033 0.000 1.077 132 K CB 0.301 32.862 32.500 0.102 0.000 0.833 132 K HN 0.042 nan 8.250 nan 0.000 0.517 133 c N 1.132 119.687 118.600 -0.075 0.000 2.833 133 c HA 0.196 4.731 4.570 -0.057 0.000 0.383 133 c C 1.766 175.745 174.090 -0.185 0.000 1.058 133 c CA -0.449 55.726 56.329 -0.257 0.000 1.259 133 c CB 0.314 42.466 42.510 -0.598 0.000 1.726 133 c HN 0.529 nan 8.230 nan 0.000 0.484 134 S N 3.630 119.241 115.700 -0.149 0.000 2.368 134 S HA -0.004 4.431 4.470 -0.057 0.000 0.224 134 S C 0.443 175.000 174.600 -0.073 0.000 1.029 134 S CA 0.990 59.143 58.200 -0.078 0.000 0.988 134 S CB -0.112 63.059 63.200 -0.048 0.000 0.838 134 S HN 0.936 nan 8.310 nan 0.000 0.462 135 K N -1.069 119.255 120.400 -0.126 0.000 2.543 135 K HA 0.377 4.663 4.320 -0.057 0.000 0.255 135 K C -2.057 174.448 176.600 -0.158 0.000 0.934 135 K CA -0.915 55.329 56.287 -0.071 0.000 0.810 135 K CB 0.568 33.079 32.500 0.017 0.000 1.315 135 K HN 0.252 nan 8.250 nan 0.000 0.433 136 W N 2.804 124.115 121.300 0.017 0.000 2.272 136 W HA 0.415 5.041 4.660 -0.058 0.000 0.318 136 W C -0.301 176.294 176.519 0.127 0.000 1.255 136 W CA -0.465 56.900 57.345 0.033 0.000 1.200 136 W CB 0.805 30.230 29.460 -0.059 0.000 1.170 136 W HN 0.392 nan 8.180 nan 0.000 0.549 137 I N 4.030 124.841 120.570 0.402 0.000 2.436 137 I HA 0.157 4.292 4.170 -0.057 0.000 0.289 137 I C -0.449 175.818 176.117 0.250 0.000 1.010 137 I CA -0.965 60.526 61.300 0.318 0.000 1.098 137 I CB 1.165 39.342 38.000 0.294 0.000 1.266 137 I HN 0.110 nan 8.210 nan 0.000 0.434 138 L N 6.189 127.470 121.223 0.098 0.000 2.559 138 L HA 0.003 4.308 4.340 -0.057 0.000 0.274 138 L C 1.003 177.820 176.870 -0.089 0.000 1.205 138 L CA 0.484 55.165 54.840 -0.264 0.000 0.907 138 L CB 0.260 42.196 42.059 -0.205 0.000 1.153 138 L HN 0.556 nan 8.230 nan 0.000 0.490 139 L N 3.650 124.789 121.223 -0.140 0.000 2.083 139 L HA -0.155 4.150 4.340 -0.057 0.000 0.209 139 L C 2.137 178.973 176.870 -0.057 0.000 1.083 139 L CA 1.506 56.310 54.840 -0.058 0.000 0.752 139 L CB -0.818 41.181 42.059 -0.100 0.000 0.899 139 L HN 0.813 nan 8.230 nan 0.000 0.433 140 E N -0.664 119.481 120.200 -0.091 0.000 2.058 140 E HA -0.247 4.069 4.350 -0.057 0.000 0.194 140 E C 1.735 178.321 176.600 -0.023 0.000 0.997 140 E CA 1.540 57.908 56.400 -0.054 0.000 0.801 140 E CB 0.054 29.723 29.700 -0.051 0.000 0.746 140 E HN 0.492 nan 8.360 nan 0.000 0.450 141 D N -0.483 119.908 120.400 -0.016 0.000 2.117 141 D HA -0.173 4.433 4.640 -0.057 0.000 0.197 141 D C 1.674 177.964 176.300 -0.016 0.000 0.987 141 D CA 0.904 54.898 54.000 -0.011 0.000 0.829 141 D CB -0.399 40.401 40.800 -0.001 0.000 0.961 141 D HN 0.251 nan 8.370 nan 0.000 0.460 142 Y N 1.497 121.726 120.300 -0.119 0.000 2.145 142 Y HA -0.174 4.342 4.550 -0.057 0.000 0.286 142 Y C 2.382 178.110 175.900 -0.287 0.000 1.145 142 Y CA 1.541 59.528 58.100 -0.188 0.000 1.148 142 Y CB 0.162 38.509 38.460 -0.188 0.000 0.981 142 Y HN -0.155 nan 8.280 nan 0.000 0.507 143 R N 0.065 120.551 120.500 -0.024 0.000 2.189 143 R HA -0.107 4.198 4.340 -0.057 0.000 0.223 143 R C 1.981 178.245 176.300 -0.061 0.000 1.092 143 R CA 1.129 57.175 56.100 -0.090 0.000 0.989 143 R CB -0.110 30.169 30.300 -0.035 0.000 0.876 143 R HN 0.356 nan 8.270 nan 0.000 0.457 144 K N 0.254 120.621 120.400 -0.055 0.000 2.217 144 K HA -0.081 4.205 4.320 -0.057 0.000 0.202 144 K C 1.636 178.187 176.600 -0.081 0.000 1.051 144 K CA 0.970 57.227 56.287 -0.049 0.000 0.952 144 K CB 0.112 32.589 32.500 -0.037 0.000 0.736 144 K HN 0.145 nan 8.250 nan 0.000 0.453 145 R N 0.842 121.257 120.500 -0.141 0.000 2.334 145 R HA 0.062 4.368 4.340 -0.057 0.000 0.216 145 R C 0.420 176.607 176.300 -0.188 0.000 0.905 145 R CA -0.062 55.932 56.100 -0.177 0.000 1.064 145 R CB 0.499 30.649 30.300 -0.250 0.000 1.046 145 R HN 0.003 nan 8.270 nan 0.000 0.508 146 V N -1.294 118.516 119.914 -0.173 0.000 2.539 146 V HA 0.216 4.301 4.120 -0.057 0.000 0.292 146 V C 0.874 176.937 176.094 -0.051 0.000 1.045 146 V CA -0.716 61.508 62.300 -0.126 0.000 0.945 146 V CB 2.016 33.749 31.823 -0.150 0.000 0.993 146 V HN -0.056 nan 8.190 nan 0.000 0.464 147 Q N 2.349 122.134 119.800 -0.025 0.000 2.119 147 Q HA 0.031 4.336 4.340 -0.057 0.000 0.201 147 Q C 0.807 176.819 176.000 0.020 0.000 0.972 147 Q CA 1.703 57.503 55.803 -0.005 0.000 0.847 147 Q CB 0.039 28.776 28.738 -0.003 0.000 0.903 147 Q HN 0.936 nan 8.270 nan 0.000 0.433 148 N N -0.804 117.923 118.700 0.045 0.000 2.576 148 N HA 0.100 4.806 4.740 -0.057 0.000 0.269 148 N C -0.076 175.506 175.510 0.120 0.000 1.058 148 N CA -0.102 52.990 53.050 0.069 0.000 0.860 148 N CB 1.388 39.913 38.487 0.064 0.000 1.249 148 N HN -0.100 nan 8.380 nan 0.000 0.525 149 V N 2.380 122.368 119.914 0.124 0.000 2.343 149 V HA -0.178 3.907 4.120 -0.057 0.000 0.247 149 V C 2.040 178.272 176.094 0.229 0.000 1.051 149 V CA 2.056 64.474 62.300 0.196 0.000 1.036 149 V CB -0.744 31.185 31.823 0.176 0.000 0.654 149 V HN 0.648 nan 8.190 nan 0.000 0.451 150 T N -0.206 114.436 114.554 0.148 0.000 2.699 150 T HA -0.257 4.059 4.350 -0.057 0.000 0.268 150 T C 1.950 176.708 174.700 0.097 0.000 1.036 150 T CA 2.026 64.191 62.100 0.110 0.000 1.147 150 T CB -0.229 68.680 68.868 0.068 0.000 0.862 150 T HN 0.540 nan 8.240 nan 0.000 0.446 151 E N 0.566 120.830 120.200 0.107 0.000 2.107 151 E HA -0.052 4.264 4.350 -0.057 0.000 0.191 151 E C 1.742 178.412 176.600 0.116 0.000 0.982 151 E CA 0.809 57.263 56.400 0.089 0.000 0.809 151 E CB -0.540 29.212 29.700 0.086 0.000 0.756 151 E HN 0.507 nan 8.360 nan 0.000 0.459 152 F N 1.266 121.241 119.950 0.041 0.000 2.102 152 F HA -0.138 4.355 4.527 -0.056 0.000 0.298 152 F C 1.613 177.420 175.800 0.010 0.000 1.105 152 F CA 2.012 60.039 58.000 0.046 0.000 1.239 152 F CB -0.433 38.617 39.000 0.083 0.000 0.991 152 F HN -0.004 nan 8.300 nan 0.000 0.474 153 D N 0.556 120.936 120.400 -0.032 0.000 2.104 153 D HA -0.186 4.420 4.640 -0.057 0.000 0.194 153 D C 1.890 178.064 176.300 -0.211 0.000 0.994 153 D CA 1.726 55.638 54.000 -0.147 0.000 0.830 153 D CB -0.658 40.192 40.800 0.083 0.000 0.959 153 D HN 0.315 nan 8.370 nan 0.000 0.452 154 D N -0.094 120.240 120.400 -0.110 0.000 2.149 154 D HA -0.141 4.465 4.640 -0.057 0.000 0.198 154 D C 2.136 178.336 176.300 -0.168 0.000 0.990 154 D CA 1.426 55.356 54.000 -0.116 0.000 0.839 154 D CB -0.470 40.297 40.800 -0.054 0.000 0.948 154 D HN 0.237 nan 8.370 nan 0.000 0.460 155 S N 0.079 115.671 115.700 -0.181 0.000 2.399 155 S HA -0.094 4.342 4.470 -0.057 0.000 0.231 155 S C 2.168 176.601 174.600 -0.278 0.000 1.022 155 S CA 0.500 58.594 58.200 -0.177 0.000 0.983 155 S CB -0.547 62.586 63.200 -0.111 0.000 0.803 155 S HN 0.261 nan 8.310 nan 0.000 0.480 156 L N 0.115 121.059 121.223 -0.464 0.000 2.027 156 L HA -0.015 4.291 4.340 -0.057 0.000 0.206 156 L C 2.676 179.029 176.870 -0.862 0.000 1.074 156 L CA 1.080 55.539 54.840 -0.635 0.000 0.745 156 L CB -0.750 40.883 42.059 -0.709 0.000 0.898 156 L HN 0.331 nan 8.230 nan 0.000 0.433 157 L N 0.251 121.111 121.223 -0.604 0.000 2.079 157 L HA -0.205 4.100 4.340 -0.057 0.000 0.210 157 L C 2.718 179.454 176.870 -0.224 0.000 1.081 157 L CA 1.733 56.318 54.840 -0.424 0.000 0.752 157 L CB -0.542 41.389 42.059 -0.214 0.000 0.896 157 L HN 0.112 nan 8.230 nan 0.000 0.433 158 R N -0.793 119.604 120.500 -0.173 0.000 2.148 158 R HA -0.061 4.244 4.340 -0.057 0.000 0.227 158 R C 1.798 178.104 176.300 0.010 0.000 1.103 158 R CA 1.150 57.209 56.100 -0.068 0.000 0.983 158 R CB -0.450 29.815 30.300 -0.058 0.000 0.874 158 R HN 0.545 nan 8.270 nan 0.000 0.451 159 N N -0.120 118.581 118.700 0.003 0.000 2.494 159 N HA -0.064 4.641 4.740 -0.057 0.000 0.182 159 N C 0.475 176.231 175.510 0.411 0.000 1.076 159 N CA 0.773 53.935 53.050 0.185 0.000 0.908 159 N CB 0.187 38.805 38.487 0.219 0.000 0.967 159 N HN 0.118 nan 8.380 nan 0.000 0.449 160 F N 0.498 120.463 119.950 0.025 0.000 2.721 160 F HA 0.154 4.646 4.527 -0.058 0.000 0.301 160 F C 1.427 177.219 175.800 -0.014 0.000 1.096 160 F CA -0.035 57.967 58.000 0.002 0.000 1.308 160 F CB -0.309 38.685 39.000 -0.010 0.000 1.086 160 F HN -0.179 nan 8.300 nan 0.000 0.587 161 T N -3.358 111.304 114.554 0.180 0.000 2.883 161 T HA 0.503 4.819 4.350 -0.057 0.000 0.296 161 T C 0.615 175.384 174.700 0.114 0.000 1.117 161 T CA -0.557 61.607 62.100 0.107 0.000 1.006 161 T CB 1.626 70.523 68.868 0.049 0.000 1.191 161 T HN -0.050 nan 8.240 nan 0.000 0.508 162 L N 1.058 122.371 121.223 0.151 0.000 2.418 162 L HA 0.214 4.520 4.340 -0.057 0.000 0.218 162 L C 0.843 177.686 176.870 -0.046 0.000 1.125 162 L CA -0.111 54.870 54.840 0.234 0.000 0.835 162 L CB -0.083 42.190 42.059 0.356 0.000 0.953 162 L HN 0.516 nan 8.230 nan 0.000 0.454 163 V N 0.595 120.194 119.914 -0.525 0.000 2.681 163 V HA -0.042 4.044 4.120 -0.057 0.000 0.306 163 V C 0.464 176.203 176.094 -0.591 0.000 1.077 163 V CA 0.998 62.575 62.300 -1.205 0.000 1.224 163 V CB 0.226 31.663 31.823 -0.643 0.000 0.879 163 V HN 0.346 nan 8.190 nan 0.000 0.494 164 T N 4.270 118.495 114.554 -0.549 0.000 2.830 164 T HA 0.320 4.636 4.350 -0.057 0.000 0.322 164 T C -0.841 173.813 174.700 -0.077 0.000 1.501 164 T CA -0.664 61.336 62.100 -0.167 0.000 1.036 164 T CB 1.617 70.438 68.868 -0.079 0.000 1.379 164 T HN 0.711 nan 8.240 nan 0.000 0.493 165 Q N 1.519 121.255 119.800 -0.107 0.000 2.368 165 Q HA 0.294 4.600 4.340 -0.057 0.000 0.237 165 Q C -0.200 175.700 176.000 -0.167 0.000 0.987 165 Q CA -0.414 55.266 55.803 -0.204 0.000 0.896 165 Q CB 0.252 28.855 28.738 -0.225 0.000 1.241 165 Q HN 0.765 nan 8.270 nan 0.000 0.485 166 H N -0.398 118.649 119.070 -0.037 0.000 2.604 166 H HA -0.114 4.408 4.556 -0.058 0.000 0.321 166 H C -1.907 173.356 175.328 -0.107 0.000 1.132 166 H CA 0.587 56.598 56.048 -0.062 0.000 1.129 166 H CB -1.041 28.687 29.762 -0.056 0.000 1.526 166 H HN 0.617 nan 8.280 nan 0.000 0.415 167 P HA -0.169 nan 4.420 nan 0.000 0.222 167 P C 1.595 178.881 177.300 -0.023 0.000 1.147 167 P CA 1.535 64.585 63.100 -0.083 0.000 0.790 167 P CB 0.306 31.880 31.700 -0.210 0.000 0.780 168 E N 0.657 120.857 120.200 -0.001 0.000 2.153 168 E HA -0.092 4.224 4.350 -0.057 0.000 0.194 168 E C 1.811 178.427 176.600 0.027 0.000 0.988 168 E CA 1.214 57.640 56.400 0.043 0.000 0.811 168 E CB -1.427 28.305 29.700 0.054 0.000 0.746 168 E HN 0.121 nan 8.360 nan 0.000 0.466 169 V N 1.511 121.428 119.914 0.005 0.000 2.379 169 V HA -0.151 3.935 4.120 -0.057 0.000 0.243 169 V C 2.601 178.654 176.094 -0.069 0.000 1.035 169 V CA 1.109 63.395 62.300 -0.023 0.000 1.035 169 V CB -0.328 31.473 31.823 -0.036 0.000 0.673 169 V HN 0.165 nan 8.190 nan 0.000 0.457 170 I N -0.555 119.912 120.570 -0.172 0.000 2.202 170 I HA -0.128 4.008 4.170 -0.057 0.000 0.242 170 I C 0.763 176.685 176.117 -0.324 0.000 1.091 170 I CA 1.410 62.493 61.300 -0.362 0.000 1.368 170 I CB -0.974 36.615 38.000 -0.685 0.000 1.058 170 I HN 0.296 nan 8.210 nan 0.000 0.410 171 Y N 1.290 121.630 120.300 0.068 0.000 2.721 171 Y HA 0.267 4.782 4.550 -0.059 0.000 0.328 171 Y C 1.664 177.597 175.900 0.056 0.000 1.003 171 Y CA -1.021 57.120 58.100 0.068 0.000 1.275 171 Y CB 0.149 38.654 38.460 0.073 0.000 1.097 171 Y HN 0.025 nan 8.280 nan 0.000 0.514 172 T N -1.883 112.775 114.554 0.173 0.000 3.023 172 T HA 0.036 4.352 4.350 -0.057 0.000 0.266 172 T C 0.441 175.208 174.700 0.112 0.000 1.093 172 T CA 1.011 63.178 62.100 0.112 0.000 1.129 172 T CB -0.231 68.686 68.868 0.082 0.000 0.899 172 T HN 0.609 nan 8.240 nan 0.000 0.491 173 N N -0.741 118.041 118.700 0.137 0.000 2.934 173 N HA 0.254 4.959 4.740 -0.057 0.000 0.253 173 N C 0.204 175.797 175.510 0.139 0.000 1.466 173 N CA -0.963 52.159 53.050 0.120 0.000 0.858 173 N CB 0.846 39.401 38.487 0.114 0.000 1.459 173 N HN -0.111 nan 8.380 nan 0.000 0.532 174 Q N -0.817 119.067 119.800 0.140 0.000 2.224 174 Q HA 0.052 4.358 4.340 -0.057 0.000 0.203 174 Q C 0.555 176.707 176.000 0.253 0.000 0.970 174 Q CA 1.183 57.095 55.803 0.182 0.000 0.865 174 Q CB -0.209 28.650 28.738 0.203 0.000 0.922 174 Q HN 0.500 nan 8.270 nan 0.000 0.445 175 N N -0.246 118.602 118.700 0.245 0.000 2.142 175 N HA -0.110 4.596 4.740 -0.057 0.000 0.186 175 N C 1.770 177.416 175.510 0.227 0.000 1.023 175 N CA 0.963 54.166 53.050 0.254 0.000 0.852 175 N CB -0.228 38.388 38.487 0.216 0.000 0.998 175 N HN 0.040 nan 8.380 nan 0.000 0.424 176 V N 0.476 120.509 119.914 0.199 0.000 2.295 176 V HA -0.136 3.950 4.120 -0.057 0.000 0.246 176 V C 2.366 178.580 176.094 0.200 0.000 1.049 176 V CA 1.171 63.597 62.300 0.210 0.000 1.024 176 V CB -0.661 31.296 31.823 0.223 0.000 0.648 176 V HN 0.110 nan 8.190 nan 0.000 0.447 177 V N -1.234 118.744 119.914 0.106 0.000 2.343 177 V HA -0.265 3.820 4.120 -0.057 0.000 0.247 177 V C 2.096 178.114 176.094 -0.127 0.000 1.051 177 V CA 2.135 64.324 62.300 -0.184 0.000 1.036 177 V CB -0.403 31.192 31.823 -0.381 0.000 0.654 177 V HN 0.701 nan 8.190 nan 0.000 0.451 178 W N -0.002 121.248 121.300 -0.084 0.000 2.363 178 W HA -0.158 4.463 4.660 -0.065 0.000 0.296 178 W C 3.075 179.676 176.519 0.137 0.000 1.212 178 W CA 1.970 59.305 57.345 -0.016 0.000 1.260 178 W CB -0.566 28.698 29.460 -0.327 0.000 1.131 178 W HN 0.273 nan 8.180 nan 0.000 0.530 179 S N 0.185 116.080 115.700 0.326 0.000 2.356 179 S HA -0.189 4.247 4.470 -0.057 0.000 0.223 179 S C 2.075 176.825 174.600 0.250 0.000 1.032 179 S CA 1.384 59.744 58.200 0.267 0.000 1.005 179 S CB -0.274 63.052 63.200 0.211 0.000 0.867 179 S HN 0.019 nan 8.310 nan 0.000 0.449 180 K N 0.512 121.051 120.400 0.232 0.000 2.026 180 K HA -0.063 4.223 4.320 -0.057 0.000 0.208 180 K C 1.788 178.554 176.600 0.277 0.000 1.048 180 K CA 1.026 57.456 56.287 0.239 0.000 0.929 180 K CB -1.021 31.632 32.500 0.255 0.000 0.713 180 K HN 0.465 nan 8.250 nan 0.000 0.439 181 F N 2.717 122.692 119.950 0.042 0.000 2.043 181 F HA -0.228 4.268 4.527 -0.051 0.000 0.297 181 F C 2.127 178.115 175.800 0.313 0.000 1.121 181 F CA 1.677 59.715 58.000 0.063 0.000 1.199 181 F CB -0.573 38.317 39.000 -0.184 0.000 0.968 181 F HN 0.145 nan 8.300 nan 0.000 0.478 182 E N -1.054 119.393 120.200 0.412 0.000 2.085 182 E HA -0.209 4.106 4.350 -0.057 0.000 0.194 182 E C 2.094 178.898 176.600 0.339 0.000 0.994 182 E CA 1.984 58.598 56.400 0.357 0.000 0.801 182 E CB -0.404 29.486 29.700 0.317 0.000 0.743 182 E HN 0.356 nan 8.360 nan 0.000 0.453 183 T N 1.144 115.867 114.554 0.282 0.000 2.759 183 T HA -0.149 4.166 4.350 -0.057 0.000 0.269 183 T C 1.898 176.769 174.700 0.285 0.000 1.042 183 T CA 0.952 63.212 62.100 0.267 0.000 1.140 183 T CB -0.202 68.795 68.868 0.215 0.000 0.864 183 T HN 0.129 nan 8.240 nan 0.000 0.455 184 I N 0.155 120.846 120.570 0.200 0.000 2.208 184 I HA -0.162 3.974 4.170 -0.057 0.000 0.245 184 I C 1.965 178.054 176.117 -0.046 0.000 1.097 184 I CA 1.499 62.830 61.300 0.051 0.000 1.363 184 I CB -0.444 37.514 38.000 -0.070 0.000 1.051 184 I HN 0.191 nan 8.210 nan 0.000 0.413 185 F N 0.013 119.967 119.950 0.006 0.000 2.134 185 F HA -0.250 4.242 4.527 -0.059 0.000 0.299 185 F C 2.328 178.170 175.800 0.071 0.000 1.097 185 F CA 1.643 59.638 58.000 -0.008 0.000 1.264 185 F CB -0.758 38.212 39.000 -0.050 0.000 1.001 185 F HN -0.013 nan 8.300 nan 0.000 0.479 186 F N 0.861 120.921 119.950 0.185 0.000 2.102 186 F HA -0.242 4.251 4.527 -0.058 0.000 0.298 186 F C 2.401 178.269 175.800 0.113 0.000 1.105 186 F CA 2.107 60.185 58.000 0.130 0.000 1.239 186 F CB -0.815 38.250 39.000 0.108 0.000 0.991 186 F HN -0.174 nan 8.300 nan 0.000 0.474 187 T N 1.945 116.542 114.554 0.072 0.000 2.708 187 T HA -0.175 4.140 4.350 -0.057 0.000 0.266 187 T C 2.008 176.688 174.700 -0.034 0.000 1.037 187 T CA 2.029 64.143 62.100 0.024 0.000 1.146 187 T CB -0.611 68.364 68.868 0.179 0.000 0.865 187 T HN 0.547 nan 8.240 nan 0.000 0.435 188 I N -0.174 120.283 120.570 -0.188 0.000 3.251 188 I HA 0.146 4.282 4.170 -0.057 0.000 0.277 188 I C 2.451 178.492 176.117 -0.128 0.000 1.268 188 I CA 0.678 61.767 61.300 -0.351 0.000 1.449 188 I CB -0.424 37.238 38.000 -0.564 0.000 1.083 188 I HN 0.110 nan 8.210 nan 0.000 0.464 189 S N 2.270 117.958 115.700 -0.019 0.000 2.368 189 S HA -0.115 4.321 4.470 -0.057 0.000 0.225 189 S C 2.121 176.877 174.600 0.259 0.000 1.030 189 S CA 1.739 60.041 58.200 0.171 0.000 0.999 189 S CB -0.992 62.286 63.200 0.129 0.000 0.844 189 S HN 0.652 nan 8.310 nan 0.000 0.459 190 G N 1.022 109.912 108.800 0.151 0.000 2.470 190 G HA2 -0.033 3.892 3.960 -0.057 0.000 0.220 190 G HA3 -0.033 3.892 3.960 -0.057 0.000 0.220 190 G C 1.400 176.532 174.900 0.387 0.000 1.121 190 G CA 0.764 46.032 45.100 0.281 0.000 0.766 190 G HN 0.527 nan 8.290 nan 0.000 0.553 191 L N -0.200 121.149 121.223 0.210 0.000 2.049 191 L HA 0.119 4.425 4.340 -0.057 0.000 0.203 191 L C 2.766 179.769 176.870 0.222 0.000 1.074 191 L CA 0.697 55.666 54.840 0.215 0.000 0.749 191 L CB -0.278 41.716 42.059 -0.108 0.000 0.907 191 L HN 0.153 nan 8.230 nan 0.000 0.439 192 I N -1.089 119.514 120.570 0.056 0.000 2.439 192 I HA -0.226 3.910 4.170 -0.057 0.000 0.251 192 I C 1.921 177.983 176.117 -0.091 0.000 1.139 192 I CA 0.861 62.100 61.300 -0.101 0.000 1.438 192 I CB -0.348 37.405 38.000 -0.413 0.000 1.085 192 I HN 0.324 nan 8.210 nan 0.000 0.427 193 H N -0.459 118.670 119.070 0.097 0.000 2.543 193 H HA 0.022 4.543 4.556 -0.058 0.000 0.269 193 H C -0.164 175.001 175.328 -0.273 0.000 1.005 193 H CA -0.022 56.028 56.048 0.003 0.000 1.146 193 H CB -0.153 29.658 29.762 0.082 0.000 1.353 193 H HN 0.217 nan 8.280 nan 0.000 0.595 194 Y N 1.711 121.752 120.300 -0.431 0.000 2.393 194 Y HA 0.309 4.825 4.550 -0.058 0.000 0.338 194 Y C 1.260 176.907 175.900 -0.423 0.000 1.029 194 Y CA -0.769 56.800 58.100 -0.883 0.000 1.239 194 Y CB 0.641 38.691 38.460 -0.683 0.000 1.170 194 Y HN 0.080 nan 8.280 nan 0.000 0.515 195 A N 7.397 129.808 122.820 -0.681 0.000 1.915 195 A HA -0.200 4.085 4.320 -0.057 0.000 0.220 195 A C -0.621 176.785 177.584 -0.298 0.000 1.198 195 A CA 2.151 53.997 52.037 -0.319 0.000 0.647 195 A CB -1.908 16.973 19.000 -0.197 0.000 0.825 195 A HN 0.740 nan 8.150 nan 0.000 0.456 196 P HA -0.024 nan 4.420 nan 0.000 0.219 196 P C 1.549 178.718 177.300 -0.218 0.000 1.150 196 P CA 0.980 63.846 63.100 -0.391 0.000 0.814 196 P CB -0.124 31.290 31.700 -0.477 0.000 0.787 197 V N -0.750 119.007 119.914 -0.261 0.000 2.323 197 V HA -0.210 3.876 4.120 -0.057 0.000 0.244 197 V C 2.195 178.370 176.094 0.134 0.000 1.041 197 V CA 1.454 63.756 62.300 0.002 0.000 1.025 197 V CB -1.352 30.481 31.823 0.016 0.000 0.656 197 V HN -0.018 nan 8.190 nan 0.000 0.451 198 F N 1.526 121.423 119.950 -0.089 0.000 2.063 198 F HA -0.267 4.225 4.527 -0.058 0.000 0.298 198 F C 2.601 178.382 175.800 -0.032 0.000 1.109 198 F CA 2.035 59.986 58.000 -0.082 0.000 1.212 198 F CB -0.361 38.567 39.000 -0.121 0.000 0.973 198 F HN -0.018 nan 8.300 nan 0.000 0.480 199 R N -0.014 120.442 120.500 -0.074 0.000 2.083 199 R HA -0.189 4.117 4.340 -0.057 0.000 0.237 199 R C 1.923 178.165 176.300 -0.096 0.000 1.137 199 R CA 1.756 57.760 56.100 -0.161 0.000 0.951 199 R CB -0.693 29.557 30.300 -0.082 0.000 0.851 199 R HN 0.302 nan 8.270 nan 0.000 0.434 200 D N -0.490 119.921 120.400 0.019 0.000 2.178 200 D HA -0.167 4.439 4.640 -0.057 0.000 0.202 200 D C 1.557 177.886 176.300 0.049 0.000 0.974 200 D CA 0.986 55.048 54.000 0.104 0.000 0.841 200 D CB -0.218 40.771 40.800 0.315 0.000 0.953 200 D HN 0.212 nan 8.370 nan 0.000 0.478 201 Y N 1.420 121.714 120.300 -0.011 0.000 2.109 201 Y HA -0.231 4.284 4.550 -0.058 0.000 0.285 201 Y C 2.274 178.023 175.900 -0.251 0.000 1.131 201 Y CA 1.245 59.279 58.100 -0.109 0.000 1.121 201 Y CB -0.465 38.000 38.460 0.009 0.000 0.987 201 Y HN -0.218 nan 8.280 nan 0.000 0.495 202 V N 0.177 120.008 119.914 -0.139 0.000 2.252 202 V HA -0.362 3.723 4.120 -0.057 0.000 0.249 202 V C 2.218 178.147 176.094 -0.274 0.000 1.056 202 V CA 2.301 64.461 62.300 -0.233 0.000 1.022 202 V CB -1.116 30.449 31.823 -0.430 0.000 0.641 202 V HN 0.516 nan 8.190 nan 0.000 0.445 203 F N 0.629 120.376 119.950 -0.340 0.000 2.126 203 F HA -0.213 4.280 4.527 -0.056 0.000 0.299 203 F C 2.683 178.224 175.800 -0.433 0.000 1.096 203 F CA 2.254 60.058 58.000 -0.327 0.000 1.255 203 F CB -0.201 38.691 39.000 -0.180 0.000 0.997 203 F HN -0.084 nan 8.300 nan 0.000 0.479 204 R N -0.057 120.247 120.500 -0.327 0.000 2.115 204 R HA -0.133 4.173 4.340 -0.057 0.000 0.230 204 R C 2.549 178.531 176.300 -0.529 0.000 1.111 204 R CA 1.382 57.183 56.100 -0.498 0.000 0.976 204 R CB -0.356 29.428 30.300 -0.859 0.000 0.870 204 R HN 0.459 nan 8.270 nan 0.000 0.445 205 S N 0.058 115.427 115.700 -0.551 0.000 2.382 205 S HA -0.172 4.264 4.470 -0.057 0.000 0.228 205 S C 2.015 176.410 174.600 -0.341 0.000 1.027 205 S CA 1.136 59.112 58.200 -0.372 0.000 0.991 205 S CB -0.196 62.794 63.200 -0.349 0.000 0.823 205 S HN 0.291 nan 8.310 nan 0.000 0.469 206 M N 1.051 120.228 119.600 -0.706 0.000 2.175 206 M HA -0.090 4.355 4.480 -0.057 0.000 0.264 206 M C 2.725 178.349 176.300 -1.127 0.000 1.063 206 M CA 1.527 56.111 55.300 -1.194 0.000 1.119 206 M CB -0.431 30.841 32.600 -2.214 0.000 1.377 206 M HN 0.428 nan 8.290 nan 0.000 0.415 207 Q N 0.093 119.380 119.800 -0.855 0.000 2.050 207 Q HA -0.211 4.095 4.340 -0.057 0.000 0.202 207 Q C 1.893 177.818 176.000 -0.124 0.000 0.980 207 Q CA 1.589 57.194 55.803 -0.329 0.000 0.840 207 Q CB -0.112 28.510 28.738 -0.195 0.000 0.898 207 Q HN 0.551 nan 8.270 nan 0.000 0.424 208 E N -0.196 119.914 120.200 -0.151 0.000 2.077 208 E HA -0.169 4.147 4.350 -0.057 0.000 0.193 208 E C 1.696 178.253 176.600 -0.073 0.000 0.989 208 E CA 0.990 57.335 56.400 -0.092 0.000 0.800 208 E CB -0.068 29.559 29.700 -0.121 0.000 0.746 208 E HN 0.279 nan 8.360 nan 0.000 0.452 209 F N -0.577 119.322 119.950 -0.085 0.000 2.186 209 F HA -0.188 4.304 4.527 -0.059 0.000 0.299 209 F C 2.267 178.122 175.800 0.092 0.000 1.090 209 F CA 1.058 59.069 58.000 0.018 0.000 1.307 209 F CB -0.309 38.718 39.000 0.046 0.000 1.019 209 F HN 0.088 nan 8.300 nan 0.000 0.489 210 Y N 1.173 121.556 120.300 0.138 0.000 2.128 210 Y HA -0.273 4.243 4.550 -0.057 0.000 0.284 210 Y C 2.594 178.554 175.900 0.100 0.000 1.154 210 Y CA 1.927 60.130 58.100 0.171 0.000 1.149 210 Y CB -0.493 38.023 38.460 0.093 0.000 0.976 210 Y HN 0.011 nan 8.280 nan 0.000 0.505 211 E N 0.199 120.445 120.200 0.077 0.000 2.160 211 E HA -0.266 4.050 4.350 -0.057 0.000 0.195 211 E C 0.908 177.447 176.600 -0.103 0.000 0.991 211 E CA 1.628 58.019 56.400 -0.016 0.000 0.810 211 E CB -0.377 29.338 29.700 0.025 0.000 0.742 211 E HN 0.547 nan 8.360 nan 0.000 0.466 212 D N 0.275 120.611 120.400 -0.107 0.000 2.325 212 D HA -0.050 4.556 4.640 -0.057 0.000 0.234 212 D C 0.060 176.271 176.300 -0.148 0.000 1.122 212 D CA 0.062 53.972 54.000 -0.150 0.000 0.850 212 D CB -0.398 40.284 40.800 -0.197 0.000 0.921 212 D HN 0.047 nan 8.370 nan 0.000 0.513 213 N N -0.052 118.553 118.700 -0.157 0.000 2.754 213 N HA -0.175 4.531 4.740 -0.057 0.000 0.248 213 N C -1.432 174.070 175.510 -0.013 0.000 1.093 213 N CA 0.440 53.401 53.050 -0.149 0.000 0.699 213 N CB -1.275 37.104 38.487 -0.180 0.000 1.016 213 N HN 0.026 nan 8.380 nan 0.000 0.552 214 V N 1.614 121.588 119.914 0.100 0.000 2.417 214 V HA 0.357 4.443 4.120 -0.057 0.000 0.291 214 V C 1.407 177.695 176.094 0.323 0.000 1.024 214 V CA -0.596 61.848 62.300 0.240 0.000 0.861 214 V CB 1.882 33.928 31.823 0.373 0.000 0.985 214 V HN 0.180 nan 8.190 nan 0.000 0.436 215 L N 4.303 125.664 121.223 0.229 0.000 2.693 215 L HA 0.411 4.716 4.340 -0.057 0.000 0.235 215 L C -0.383 176.076 176.870 -0.685 0.000 1.127 215 L CA 0.268 55.088 54.840 -0.033 0.000 0.914 215 L CB 0.256 42.370 42.059 0.093 0.000 1.193 215 L HN 0.651 nan 8.230 nan 0.000 0.502 216 Y N 0.863 120.858 120.300 -0.507 0.000 2.480 216 Y HA 0.572 5.088 4.550 -0.058 0.000 0.329 216 Y C -1.442 174.302 175.900 -0.260 0.000 1.127 216 Y CA -1.447 56.316 58.100 -0.560 0.000 1.037 216 Y CB 1.484 39.711 38.460 -0.387 0.000 1.320 216 Y HN -0.101 nan 8.280 nan 0.000 0.446 217 M N 4.996 124.072 119.600 -0.874 0.000 2.326 217 M HA 0.464 4.910 4.480 -0.057 0.000 0.306 217 M C -1.314 174.445 176.300 -0.900 0.000 1.054 217 M CA -0.476 54.386 55.300 -0.730 0.000 0.922 217 M CB 2.480 34.747 32.600 -0.554 0.000 1.632 217 M HN 0.575 nan 8.290 nan 0.000 0.436 218 E N 3.578 123.380 120.200 -0.664 0.000 2.171 218 E HA 0.639 4.955 4.350 -0.057 0.000 0.271 218 E C -1.253 175.088 176.600 -0.432 0.000 0.916 218 E CA -0.493 55.589 56.400 -0.530 0.000 0.774 218 E CB 2.427 31.866 29.700 -0.436 0.000 1.128 218 E HN 0.548 nan 8.360 nan 0.000 0.403 219 I N 2.707 123.027 120.570 -0.416 0.000 2.436 219 I HA 0.333 4.469 4.170 -0.057 0.000 0.289 219 I C -0.270 175.652 176.117 -0.324 0.000 1.010 219 I CA -1.004 60.083 61.300 -0.354 0.000 1.098 219 I CB 1.541 39.333 38.000 -0.347 0.000 1.266 219 I HN 0.210 nan 8.210 nan 0.000 0.434 220 R N 4.535 124.841 120.500 -0.323 0.000 2.351 220 R HA 0.527 4.833 4.340 -0.057 0.000 0.318 220 R C -0.457 175.799 176.300 -0.073 0.000 1.055 220 R CA 0.032 55.989 56.100 -0.239 0.000 0.968 220 R CB 0.699 30.802 30.300 -0.329 0.000 0.974 220 R HN 0.716 nan 8.270 nan 0.000 0.439 221 A N 3.396 126.213 122.820 -0.004 0.000 2.343 221 A HA 0.393 4.679 4.320 -0.057 0.000 0.308 221 A C 0.355 178.074 177.584 0.225 0.000 1.092 221 A CA -0.798 51.316 52.037 0.129 0.000 0.751 221 A CB 1.160 20.211 19.000 0.086 0.000 1.203 221 A HN 0.633 nan 8.150 nan 0.000 0.452 222 R N 1.417 122.062 120.500 0.242 0.000 2.235 222 R HA 0.053 4.358 4.340 -0.057 0.000 0.213 222 R C 0.202 176.725 176.300 0.372 0.000 1.059 222 R CA 0.416 56.665 56.100 0.250 0.000 0.997 222 R CB -0.739 29.674 30.300 0.189 0.000 0.884 222 R HN 0.885 nan 8.270 nan 0.000 0.462 223 L N 1.555 122.999 121.223 0.369 0.000 3.762 223 L HA -0.222 4.084 4.340 -0.057 0.000 0.460 223 L C -0.189 176.818 176.870 0.230 0.000 1.255 223 L CA 0.089 55.119 54.840 0.317 0.000 0.783 223 L CB -1.702 40.510 42.059 0.255 0.000 1.600 223 L HN 0.113 nan 8.230 nan 0.000 0.862 224 L N 1.039 122.376 121.223 0.189 0.000 2.466 224 L HA 0.392 4.698 4.340 -0.057 0.000 0.257 224 L C -1.349 175.517 176.870 -0.007 0.000 1.189 224 L CA -1.811 53.047 54.840 0.029 0.000 0.813 224 L CB 0.166 42.129 42.059 -0.159 0.000 1.118 224 L HN -0.022 nan 8.230 nan 0.000 0.471 225 P HA 0.031 nan 4.420 nan 0.000 0.263 225 P C -0.656 176.631 177.300 -0.022 0.000 1.195 225 P CA 0.009 63.131 63.100 0.037 0.000 0.762 225 P CB 0.551 32.359 31.700 0.181 0.000 0.799 226 V N 5.684 125.550 119.914 -0.080 0.000 2.509 226 V HA 0.277 4.362 4.120 -0.057 0.000 0.284 226 V C 0.153 176.091 176.094 -0.259 0.000 1.047 226 V CA -0.237 61.963 62.300 -0.167 0.000 0.952 226 V CB 0.248 31.885 31.823 -0.310 0.000 0.988 226 V HN 0.507 nan 8.190 nan 0.000 0.469 227 Y N 2.304 122.390 120.300 -0.357 0.000 2.549 227 Y HA 0.853 5.368 4.550 -0.058 0.000 0.339 227 Y C -0.234 175.543 175.900 -0.204 0.000 1.053 227 Y CA -1.167 56.640 58.100 -0.488 0.000 1.105 227 Y CB 1.319 39.325 38.460 -0.757 0.000 1.258 227 Y HN 0.499 nan 8.280 nan 0.000 0.478 228 E N 1.948 122.116 120.200 -0.055 0.000 2.249 228 E HA 0.269 4.585 4.350 -0.057 0.000 0.263 228 E C 0.624 177.361 176.600 0.228 0.000 0.950 228 E CA -0.821 55.589 56.400 0.016 0.000 0.827 228 E CB 2.419 32.075 29.700 -0.072 0.000 1.220 228 E HN 0.922 nan 8.360 nan 0.000 0.411 229 L N 0.907 122.288 121.223 0.263 0.000 2.079 229 L HA -0.217 4.089 4.340 -0.057 0.000 0.210 229 L C 2.169 179.090 176.870 0.085 0.000 1.081 229 L CA 1.740 56.688 54.840 0.181 0.000 0.752 229 L CB -0.398 41.717 42.059 0.093 0.000 0.896 229 L HN 0.497 nan 8.230 nan 0.000 0.433 230 S N -0.812 114.920 115.700 0.054 0.000 2.584 230 S HA -0.031 4.404 4.470 -0.057 0.000 0.240 230 S C 1.621 176.234 174.600 0.022 0.000 0.975 230 S CA 0.679 58.891 58.200 0.021 0.000 0.949 230 S CB -0.141 63.059 63.200 -0.001 0.000 0.761 230 S HN 0.633 nan 8.310 nan 0.000 0.536 231 G N 1.168 110.002 108.800 0.055 0.000 2.267 231 G HA2 -0.372 3.554 3.960 -0.057 0.000 0.257 231 G HA3 -0.372 3.554 3.960 -0.057 0.000 0.257 231 G C -0.044 174.925 174.900 0.114 0.000 0.998 231 G CA 0.321 45.461 45.100 0.065 0.000 0.620 231 G HN 0.945 nan 8.290 nan 0.000 0.529 232 E N 1.183 121.399 120.200 0.027 0.000 2.437 232 E HA 0.292 4.608 4.350 -0.057 0.000 0.263 232 E C -0.192 176.386 176.600 -0.037 0.000 1.030 232 E CA -0.145 56.230 56.400 -0.042 0.000 0.934 232 E CB 0.100 29.694 29.700 -0.177 0.000 0.943 232 E HN 0.591 nan 8.360 nan 0.000 0.444 233 H N 2.618 121.518 119.070 -0.285 0.000 2.495 233 H HA 0.245 4.766 4.556 -0.057 0.000 0.348 233 H C -0.214 174.844 175.328 -0.450 0.000 1.113 233 H CA -1.094 54.775 56.048 -0.299 0.000 1.195 233 H CB 0.997 30.677 29.762 -0.137 0.000 1.521 233 H HN 0.574 nan 8.280 nan 0.000 0.509 234 H N 1.093 119.993 119.070 -0.284 0.000 2.505 234 H HA 0.055 4.576 4.556 -0.057 0.000 0.358 234 H C -0.019 175.246 175.328 -0.104 0.000 1.304 234 H CA -0.284 55.535 56.048 -0.382 0.000 1.393 234 H CB 1.172 30.319 29.762 -1.025 0.000 1.591 234 H HN 0.733 nan 8.280 nan 0.000 0.595 235 D N -0.858 119.637 120.400 0.159 0.000 2.616 235 D HA 0.076 4.681 4.640 -0.057 0.000 0.260 235 D C 0.654 177.072 176.300 0.197 0.000 1.158 235 D CA -0.617 53.475 54.000 0.153 0.000 1.085 235 D CB 0.417 41.294 40.800 0.127 0.000 1.222 235 D HN 0.316 nan 8.370 nan 0.000 0.626 236 E N -0.281 119.996 120.200 0.129 0.000 2.051 236 E HA -0.170 4.145 4.350 -0.057 0.000 0.192 236 E C 1.657 178.311 176.600 0.091 0.000 0.991 236 E CA 1.569 58.016 56.400 0.078 0.000 0.799 236 E CB -0.148 29.524 29.700 -0.047 0.000 0.748 236 E HN 0.699 nan 8.360 nan 0.000 0.449 237 E N -0.326 119.961 120.200 0.145 0.000 2.058 237 E HA -0.248 4.067 4.350 -0.057 0.000 0.194 237 E C 1.848 178.559 176.600 0.185 0.000 0.997 237 E CA 1.326 57.855 56.400 0.215 0.000 0.801 237 E CB -0.293 29.586 29.700 0.298 0.000 0.746 237 E HN 0.427 nan 8.360 nan 0.000 0.450 238 W N 1.110 122.434 121.300 0.041 0.000 2.338 238 W HA -0.204 4.422 4.660 -0.058 0.000 0.304 238 W C 2.496 178.966 176.519 -0.081 0.000 1.212 238 W CA 2.062 59.392 57.345 -0.025 0.000 1.264 238 W CB -0.302 29.128 29.460 -0.050 0.000 1.142 238 W HN 0.018 nan 8.180 nan 0.000 0.512 239 S N -0.151 115.683 115.700 0.223 0.000 2.368 239 S HA -0.191 4.245 4.470 -0.057 0.000 0.224 239 S C 1.769 176.376 174.600 0.013 0.000 1.029 239 S CA 1.584 59.841 58.200 0.094 0.000 0.988 239 S CB -0.718 62.584 63.200 0.170 0.000 0.838 239 S HN 0.130 nan 8.310 nan 0.000 0.462 240 V N 1.888 121.755 119.914 -0.079 0.000 2.343 240 V HA -0.160 3.926 4.120 -0.057 0.000 0.247 240 V C 2.399 178.218 176.094 -0.460 0.000 1.051 240 V CA 1.754 63.877 62.300 -0.296 0.000 1.036 240 V CB -0.572 30.800 31.823 -0.752 0.000 0.654 240 V HN 0.301 nan 8.190 nan 0.000 0.451 241 K N 0.653 120.765 120.400 -0.479 0.000 2.057 241 K HA -0.157 4.129 4.320 -0.057 0.000 0.207 241 K C 2.135 178.549 176.600 -0.311 0.000 1.049 241 K CA 2.223 58.343 56.287 -0.278 0.000 0.931 241 K CB -0.913 31.494 32.500 -0.156 0.000 0.714 241 K HN 0.503 nan 8.250 nan 0.000 0.440 242 T N -0.002 114.257 114.554 -0.491 0.000 2.746 242 T HA -0.111 4.204 4.350 -0.057 0.000 0.267 242 T C 1.460 175.996 174.700 -0.273 0.000 1.039 242 T CA 1.474 63.269 62.100 -0.509 0.000 1.142 242 T CB -0.470 67.921 68.868 -0.795 0.000 0.866 242 T HN 0.145 nan 8.240 nan 0.000 0.444 243 Y N 1.590 121.786 120.300 -0.174 0.000 2.128 243 Y HA -0.183 4.333 4.550 -0.057 0.000 0.284 243 Y C 2.844 178.662 175.900 -0.136 0.000 1.154 243 Y CA 1.293 59.303 58.100 -0.151 0.000 1.149 243 Y CB -0.569 37.817 38.460 -0.124 0.000 0.976 243 Y HN 0.243 nan 8.280 nan 0.000 0.505 244 Q N 0.303 120.121 119.800 0.029 0.000 2.050 244 Q HA -0.249 4.057 4.340 -0.057 0.000 0.202 244 Q C 1.956 177.958 176.000 0.005 0.000 0.980 244 Q CA 2.041 57.850 55.803 0.011 0.000 0.840 244 Q CB -0.124 28.618 28.738 0.006 0.000 0.898 244 Q HN 0.568 nan 8.270 nan 0.000 0.424 245 E N -0.620 119.553 120.200 -0.045 0.000 2.077 245 E HA -0.174 4.142 4.350 -0.057 0.000 0.193 245 E C 2.044 178.636 176.600 -0.012 0.000 0.989 245 E CA 1.504 57.878 56.400 -0.044 0.000 0.800 245 E CB 0.102 29.740 29.700 -0.104 0.000 0.746 245 E HN 0.209 nan 8.360 nan 0.000 0.452 246 V N 1.053 120.950 119.914 -0.028 0.000 2.453 246 V HA -0.207 3.879 4.120 -0.057 0.000 0.247 246 V C 2.241 178.398 176.094 0.104 0.000 1.048 246 V CA 1.653 63.975 62.300 0.036 0.000 1.049 246 V CB -0.556 31.243 31.823 -0.039 0.000 0.672 246 V HN 0.308 nan 8.190 nan 0.000 0.457 247 A N -0.697 122.158 122.820 0.059 0.000 1.902 247 A HA -0.282 4.004 4.320 -0.057 0.000 0.217 247 A C 2.174 179.844 177.584 0.145 0.000 1.181 247 A CA 1.888 53.977 52.037 0.086 0.000 0.623 247 A CB -0.486 18.561 19.000 0.078 0.000 0.818 247 A HN 0.586 nan 8.150 nan 0.000 0.443 248 Q N -0.708 119.154 119.800 0.103 0.000 2.096 248 Q HA -0.241 4.065 4.340 -0.057 0.000 0.204 248 Q C 2.172 178.235 176.000 0.105 0.000 0.982 248 Q CA 2.029 57.888 55.803 0.093 0.000 0.850 248 Q CB -0.171 28.601 28.738 0.057 0.000 0.901 248 Q HN 0.621 nan 8.270 nan 0.000 0.422 249 K N 0.370 120.845 120.400 0.124 0.000 2.026 249 K HA -0.185 4.101 4.320 -0.057 0.000 0.208 249 K C 1.613 178.357 176.600 0.240 0.000 1.048 249 K CA 1.332 57.712 56.287 0.154 0.000 0.929 249 K CB -0.456 32.140 32.500 0.160 0.000 0.713 249 K HN 0.150 nan 8.250 nan 0.000 0.439 250 F N 0.262 120.290 119.950 0.130 0.000 2.126 250 F HA -0.182 4.311 4.527 -0.056 0.000 0.299 250 F C 1.768 177.565 175.800 -0.005 0.000 1.096 250 F CA 1.404 59.367 58.000 -0.061 0.000 1.255 250 F CB -0.217 38.444 39.000 -0.566 0.000 0.997 250 F HN -0.143 nan 8.300 nan 0.000 0.479 251 V N 0.269 120.270 119.914 0.145 0.000 2.490 251 V HA -0.287 3.799 4.120 -0.057 0.000 0.250 251 V C 2.165 178.259 176.094 0.000 0.000 1.061 251 V CA 2.110 64.480 62.300 0.117 0.000 1.064 251 V CB -0.698 31.233 31.823 0.180 0.000 0.670 251 V HN 0.354 nan 8.190 nan 0.000 0.461 252 E N 0.498 120.695 120.200 -0.005 0.000 2.097 252 E HA -0.241 4.074 4.350 -0.057 0.000 0.196 252 E C 2.141 178.668 176.600 -0.122 0.000 1.000 252 E CA 2.053 58.427 56.400 -0.042 0.000 0.804 252 E CB -0.212 29.476 29.700 -0.020 0.000 0.740 252 E HN 0.807 nan 8.360 nan 0.000 0.454 253 T N -2.854 111.572 114.554 -0.214 0.000 3.086 253 T HA 0.053 4.369 4.350 -0.057 0.000 0.250 253 T C 0.154 174.390 174.700 -0.774 0.000 1.074 253 T CA -0.041 61.806 62.100 -0.422 0.000 0.988 253 T CB 0.031 68.637 68.868 -0.437 0.000 0.988 253 T HN 0.066 nan 8.240 nan 0.000 0.530 254 H N 1.136 119.909 119.070 -0.496 0.000 2.380 254 H HA 0.370 4.892 4.556 -0.057 0.000 0.231 254 H C -2.341 172.882 175.328 -0.175 0.000 1.415 254 H CA -1.818 53.907 56.048 -0.538 0.000 1.433 254 H CB 1.250 30.306 29.762 -1.177 0.000 1.544 254 H HN 0.099 nan 8.280 nan 0.000 0.503 255 P HA -0.118 nan 4.420 nan 0.000 0.222 255 P C 0.786 178.148 177.300 0.103 0.000 1.147 255 P CA 1.085 64.208 63.100 0.038 0.000 0.790 255 P CB 0.486 32.189 31.700 0.006 0.000 0.780 256 E N -1.949 118.358 120.200 0.179 0.000 2.435 256 E HA -0.003 4.313 4.350 -0.057 0.000 0.195 256 E C 0.243 176.992 176.600 0.248 0.000 1.029 256 E CA -0.253 56.272 56.400 0.209 0.000 0.865 256 E CB -0.225 29.626 29.700 0.253 0.000 0.833 256 E HN 0.211 nan 8.360 nan 0.000 0.510 257 F N 1.489 121.546 119.950 0.178 0.000 2.504 257 F HA -0.015 4.477 4.527 -0.058 0.000 0.369 257 F C 1.214 177.032 175.800 0.030 0.000 1.082 257 F CA -0.235 57.868 58.000 0.172 0.000 1.216 257 F CB 0.567 39.729 39.000 0.269 0.000 1.108 257 F HN -0.139 nan 8.300 nan 0.000 0.554 258 I N 3.819 124.095 120.570 -0.491 0.000 2.406 258 I HA 0.150 4.285 4.170 -0.057 0.000 0.249 258 I C 1.418 177.440 176.117 -0.158 0.000 1.122 258 I CA 1.443 62.498 61.300 -0.408 0.000 1.431 258 I CB -1.695 35.822 38.000 -0.805 0.000 1.087 258 I HN 0.768 nan 8.210 nan 0.000 0.424 259 G N 1.713 110.389 108.800 -0.207 0.000 2.298 259 G HA2 0.071 3.997 3.960 -0.057 0.000 0.309 259 G HA3 0.071 3.997 3.960 -0.057 0.000 0.309 259 G C -0.920 173.992 174.900 0.019 0.000 1.279 259 G CA -0.238 44.941 45.100 0.132 0.000 1.042 259 G HN 0.311 nan 8.290 nan 0.000 0.480 260 I N -2.663 117.907 120.570 -0.001 0.000 2.828 260 I HA 0.887 5.022 4.170 -0.057 0.000 0.302 260 I C -0.647 175.365 176.117 -0.174 0.000 1.101 260 I CA -1.202 59.965 61.300 -0.220 0.000 1.031 260 I CB 2.354 40.226 38.000 -0.213 0.000 1.231 260 I HN 0.586 nan 8.210 nan 0.000 0.427 261 K N 4.309 124.529 120.400 -0.299 0.000 2.340 261 K HA 0.648 4.934 4.320 -0.057 0.000 0.244 261 K C -1.296 175.113 176.600 -0.319 0.000 0.973 261 K CA -1.010 55.150 56.287 -0.211 0.000 0.828 261 K CB 2.658 35.103 32.500 -0.092 0.000 1.226 261 K HN 0.429 nan 8.250 nan 0.000 0.437 262 I N 2.644 123.050 120.570 -0.273 0.000 2.404 262 I HA 0.370 4.505 4.170 -0.057 0.000 0.293 262 I C -0.134 175.861 176.117 -0.205 0.000 0.992 262 I CA -0.715 60.404 61.300 -0.301 0.000 1.149 262 I CB 1.299 39.114 38.000 -0.310 0.000 1.315 262 I HN 0.490 nan 8.210 nan 0.000 0.446 263 I N 6.618 127.052 120.570 -0.227 0.000 2.328 263 I HA 0.156 4.292 4.170 -0.057 0.000 0.287 263 I C -0.500 175.615 176.117 -0.003 0.000 1.012 263 I CA -0.896 60.310 61.300 -0.156 0.000 1.195 263 I CB 0.956 38.753 38.000 -0.339 0.000 1.350 263 I HN 0.379 nan 8.210 nan 0.000 0.464 264 Y N 7.669 127.972 120.300 0.005 0.000 2.526 264 Y HA 0.290 4.807 4.550 -0.056 0.000 0.330 264 Y C 0.367 176.249 175.900 -0.030 0.000 1.156 264 Y CA -0.610 57.536 58.100 0.077 0.000 1.419 264 Y CB 0.636 39.231 38.460 0.224 0.000 1.250 264 Y HN 0.622 nan 8.280 nan 0.000 0.540 265 S N 4.735 120.201 115.700 -0.390 0.000 2.568 265 S HA 0.665 5.100 4.470 -0.057 0.000 0.293 265 S C -1.497 172.785 174.600 -0.530 0.000 1.089 265 S CA -0.936 56.902 58.200 -0.603 0.000 0.945 265 S CB 2.579 65.605 63.200 -0.291 0.000 1.077 265 S HN 0.659 nan 8.310 nan 0.000 0.485 266 D N -0.605 119.537 120.400 -0.430 0.000 2.581 266 D HA 0.314 4.920 4.640 -0.057 0.000 0.232 266 D C -1.434 174.833 176.300 -0.055 0.000 1.143 266 D CA -0.404 53.516 54.000 -0.133 0.000 0.881 266 D CB 1.772 42.570 40.800 -0.003 0.000 1.500 266 D HN 0.701 nan 8.370 nan 0.000 0.458 267 H N 1.639 120.689 119.070 -0.033 0.000 2.722 267 H HA 0.132 4.655 4.556 -0.056 0.000 0.328 267 H C 0.981 176.349 175.328 0.066 0.000 1.067 267 H CA 0.239 56.288 56.048 0.002 0.000 1.447 267 H CB 1.004 30.779 29.762 0.022 0.000 1.469 267 H HN 0.402 nan 8.280 nan 0.000 0.544 268 R N 1.907 122.282 120.500 -0.208 0.000 2.328 268 R HA -0.021 4.285 4.340 -0.057 0.000 0.200 268 R C 0.932 177.394 176.300 0.271 0.000 0.983 268 R CA 0.694 56.867 56.100 0.121 0.000 1.062 268 R CB -0.023 30.323 30.300 0.078 0.000 0.956 268 R HN 0.397 nan 8.270 nan 0.000 0.479 269 S N -0.177 115.731 115.700 0.347 0.000 2.527 269 S HA 0.070 4.506 4.470 -0.057 0.000 0.222 269 S C 0.469 175.301 174.600 0.387 0.000 0.985 269 S CA -0.229 58.189 58.200 0.363 0.000 0.921 269 S CB 0.116 63.545 63.200 0.380 0.000 0.772 269 S HN 0.252 nan 8.310 nan 0.000 0.529 270 K N 1.937 122.571 120.400 0.390 0.000 2.168 270 K HA 0.237 4.523 4.320 -0.057 0.000 0.258 270 K C -0.584 176.173 176.600 0.262 0.000 1.010 270 K CA -0.530 55.923 56.287 0.277 0.000 0.929 270 K CB 0.290 32.911 32.500 0.201 0.000 0.998 270 K HN 0.255 nan 8.250 nan 0.000 0.479 271 D N 1.242 121.739 120.400 0.162 0.000 2.362 271 D HA -0.082 4.524 4.640 -0.057 0.000 0.242 271 D C 1.132 177.491 176.300 0.099 0.000 1.132 271 D CA -0.005 54.045 54.000 0.084 0.000 0.907 271 D CB 1.493 42.335 40.800 0.070 0.000 1.195 271 D HN 0.206 nan 8.370 nan 0.000 0.429 272 V N 2.235 122.180 119.914 0.053 0.000 2.469 272 V HA -0.260 3.826 4.120 -0.057 0.000 0.251 272 V C 1.960 178.090 176.094 0.061 0.000 1.064 272 V CA 2.578 64.958 62.300 0.134 0.000 1.066 272 V CB -0.383 31.485 31.823 0.075 0.000 0.667 272 V HN 0.668 nan 8.190 nan 0.000 0.461 273 A N -0.589 122.253 122.820 0.037 0.000 1.933 273 A HA -0.103 4.182 4.320 -0.057 0.000 0.218 273 A C 2.318 179.917 177.584 0.026 0.000 1.175 273 A CA 2.057 54.110 52.037 0.025 0.000 0.628 273 A CB -0.648 18.366 19.000 0.023 0.000 0.814 273 A HN 0.487 nan 8.150 nan 0.000 0.444 274 V N 0.391 120.328 119.914 0.039 0.000 2.379 274 V HA -0.180 3.905 4.120 -0.057 0.000 0.245 274 V C 2.372 178.481 176.094 0.025 0.000 1.044 274 V CA 1.421 63.747 62.300 0.044 0.000 1.036 274 V CB -0.566 31.296 31.823 0.065 0.000 0.664 274 V HN 0.492 nan 8.190 nan 0.000 0.453 275 I N 0.880 121.443 120.570 -0.011 0.000 2.315 275 I HA -0.180 3.956 4.170 -0.057 0.000 0.248 275 I C 2.728 178.781 176.117 -0.107 0.000 1.117 275 I CA 1.795 63.035 61.300 -0.100 0.000 1.404 275 I CB -1.688 36.099 38.000 -0.354 0.000 1.071 275 I HN 0.296 nan 8.210 nan 0.000 0.419 276 A N 0.392 123.175 122.820 -0.061 0.000 1.940 276 A HA -0.267 4.019 4.320 -0.057 0.000 0.219 276 A C 2.380 179.939 177.584 -0.041 0.000 1.176 276 A CA 2.005 54.011 52.037 -0.051 0.000 0.631 276 A CB -0.718 18.273 19.000 -0.016 0.000 0.814 276 A HN 0.530 nan 8.150 nan 0.000 0.446 277 E N -0.200 119.995 120.200 -0.009 0.000 2.106 277 E HA -0.127 4.189 4.350 -0.057 0.000 0.192 277 E C 2.059 178.684 176.600 0.043 0.000 0.984 277 E CA 1.198 57.610 56.400 0.020 0.000 0.806 277 E CB -0.061 29.663 29.700 0.041 0.000 0.750 277 E HN 0.580 nan 8.360 nan 0.000 0.458 278 S N 0.707 116.431 115.700 0.041 0.000 2.382 278 S HA -0.118 4.318 4.470 -0.057 0.000 0.228 278 S C 1.881 176.454 174.600 -0.046 0.000 1.027 278 S CA 0.719 58.991 58.200 0.121 0.000 0.991 278 S CB -0.093 63.173 63.200 0.110 0.000 0.823 278 S HN 0.306 nan 8.310 nan 0.000 0.469 279 I N 1.917 122.316 120.570 -0.285 0.000 2.179 279 I HA -0.137 3.999 4.170 -0.057 0.000 0.242 279 I C 2.456 178.503 176.117 -0.117 0.000 1.088 279 I CA 1.412 62.495 61.300 -0.362 0.000 1.357 279 I CB -1.064 36.771 38.000 -0.276 0.000 1.051 279 I HN 0.283 nan 8.210 nan 0.000 0.409 280 R N -0.076 120.396 120.500 -0.047 0.000 2.083 280 R HA -0.224 4.081 4.340 -0.057 0.000 0.237 280 R C 2.253 178.567 176.300 0.024 0.000 1.137 280 R CA 1.633 57.730 56.100 -0.004 0.000 0.951 280 R CB -0.480 29.823 30.300 0.005 0.000 0.851 280 R HN 0.211 nan 8.270 nan 0.000 0.434 281 M N 1.043 120.677 119.600 0.056 0.000 2.082 281 M HA -0.183 4.262 4.480 -0.057 0.000 0.258 281 M C 2.158 178.495 176.300 0.061 0.000 1.069 281 M CA 2.052 57.391 55.300 0.064 0.000 1.102 281 M CB -0.472 32.196 32.600 0.114 0.000 1.336 281 M HN 0.160 nan 8.290 nan 0.000 0.404 282 A N -0.063 122.858 122.820 0.169 0.000 1.892 282 A HA -0.240 4.045 4.320 -0.057 0.000 0.218 282 A C 2.254 179.904 177.584 0.109 0.000 1.188 282 A CA 2.401 54.575 52.037 0.227 0.000 0.631 282 A CB -0.828 18.324 19.000 0.254 0.000 0.822 282 A HN 0.680 nan 8.150 nan 0.000 0.447 283 M N -0.856 118.773 119.600 0.049 0.000 2.086 283 M HA -0.124 4.322 4.480 -0.057 0.000 0.261 283 M C 2.350 178.672 176.300 0.036 0.000 1.067 283 M CA 1.540 56.857 55.300 0.029 0.000 1.116 283 M CB -0.681 31.922 32.600 0.005 0.000 1.348 283 M HN 0.532 nan 8.290 nan 0.000 0.407 284 G N 0.224 109.045 108.800 0.036 0.000 2.418 284 G HA2 -0.178 3.747 3.960 -0.057 0.000 0.217 284 G HA3 -0.178 3.747 3.960 -0.057 0.000 0.217 284 G C 1.345 176.281 174.900 0.060 0.000 1.158 284 G CA 0.481 45.602 45.100 0.034 0.000 0.771 284 G HN 0.205 nan 8.290 nan 0.000 0.545 285 L N 0.546 121.820 121.223 0.085 0.000 2.093 285 L HA 0.093 4.399 4.340 -0.057 0.000 0.208 285 L C 2.889 179.878 176.870 0.199 0.000 1.085 285 L CA 1.112 56.052 54.840 0.167 0.000 0.755 285 L CB -0.753 41.350 42.059 0.074 0.000 0.904 285 L HN 0.178 nan 8.230 nan 0.000 0.435 286 R N -0.829 119.746 120.500 0.125 0.000 2.096 286 R HA -0.114 4.192 4.340 -0.057 0.000 0.235 286 R C 2.043 178.382 176.300 0.066 0.000 1.127 286 R CA 1.070 57.233 56.100 0.105 0.000 0.968 286 R CB -0.224 30.121 30.300 0.075 0.000 0.861 286 R HN 0.288 nan 8.270 nan 0.000 0.440 287 I N 1.167 121.756 120.570 0.033 0.000 2.202 287 I HA -0.242 3.894 4.170 -0.057 0.000 0.242 287 I C 2.094 178.170 176.117 -0.069 0.000 1.091 287 I CA 1.478 62.771 61.300 -0.012 0.000 1.368 287 I CB -0.840 37.150 38.000 -0.018 0.000 1.058 287 I HN 0.131 nan 8.210 nan 0.000 0.410 288 K N -0.031 120.306 120.400 -0.105 0.000 2.148 288 K HA -0.074 4.212 4.320 -0.057 0.000 0.204 288 K C 0.096 176.292 176.600 -0.673 0.000 1.050 288 K CA 1.174 57.227 56.287 -0.390 0.000 0.942 288 K CB 0.020 32.256 32.500 -0.440 0.000 0.724 288 K HN 0.186 nan 8.250 nan 0.000 0.446 289 F N 0.397 120.349 119.950 0.005 0.000 2.584 289 F HA 0.219 4.712 4.527 -0.057 0.000 0.328 289 F C -1.934 173.871 175.800 0.008 0.000 1.407 289 F CA -1.942 56.061 58.000 0.005 0.000 1.145 289 F CB 1.361 40.364 39.000 0.006 0.000 1.440 289 F HN -0.108 nan 8.300 nan 0.000 0.580 290 P HA -0.116 nan 4.420 nan 0.000 0.222 290 P C 1.515 178.866 177.300 0.084 0.000 1.147 290 P CA 1.296 64.444 63.100 0.080 0.000 0.790 290 P CB 0.366 32.087 31.700 0.035 0.000 0.780 291 T N -1.555 113.058 114.554 0.097 0.000 3.065 291 T HA 0.118 4.433 4.350 -0.057 0.000 0.252 291 T C 1.430 176.180 174.700 0.082 0.000 1.099 291 T CA 0.393 62.540 62.100 0.078 0.000 1.063 291 T CB -0.037 68.871 68.868 0.067 0.000 0.948 291 T HN -0.159 nan 8.240 nan 0.000 0.506 292 V N -0.103 119.875 119.914 0.107 0.000 3.013 292 V HA 0.314 4.399 4.120 -0.057 0.000 0.238 292 V C 0.629 176.725 176.094 0.004 0.000 1.161 292 V CA 0.102 62.431 62.300 0.048 0.000 1.170 292 V CB 0.683 32.524 31.823 0.029 0.000 0.917 292 V HN 0.078 nan 8.190 nan 0.000 0.478 293 V N 1.690 121.638 119.914 0.056 0.000 2.368 293 V HA 0.499 4.585 4.120 -0.057 0.000 0.266 293 V C 1.291 177.424 176.094 0.065 0.000 1.045 293 V CA 0.581 62.907 62.300 0.043 0.000 0.899 293 V CB 0.557 32.436 31.823 0.094 0.000 1.006 293 V HN 0.368 nan 8.190 nan 0.000 0.470 294 A N 3.971 126.803 122.820 0.019 0.000 1.970 294 A HA 0.529 4.815 4.320 -0.057 0.000 0.216 294 A C 1.296 179.035 177.584 0.258 0.000 1.170 294 A CA 1.328 53.407 52.037 0.070 0.000 0.645 294 A CB -0.145 18.774 19.000 -0.136 0.000 0.816 294 A HN 1.325 nan 8.150 nan 0.000 0.447 295 G N -2.463 106.489 108.800 0.254 0.000 2.441 295 G HA2 0.348 4.274 3.960 -0.057 0.000 0.222 295 G HA3 0.348 4.274 3.960 -0.057 0.000 0.222 295 G C -1.137 174.020 174.900 0.427 0.000 1.254 295 G CA -0.201 45.121 45.100 0.370 0.000 0.959 295 G HN 0.669 nan 8.290 nan 0.000 0.474 296 F N 0.841 120.963 119.950 0.287 0.000 2.588 296 F HA 0.728 5.222 4.527 -0.056 0.000 0.314 296 F C -1.304 174.603 175.800 0.178 0.000 1.069 296 F CA -0.452 57.686 58.000 0.230 0.000 0.931 296 F CB 2.586 41.750 39.000 0.274 0.000 1.260 296 F HN 0.692 nan 8.300 nan 0.000 0.465 297 D N 3.015 122.875 120.400 -0.901 0.000 2.599 297 D HA 0.467 5.073 4.640 -0.057 0.000 0.252 297 D C -1.870 173.973 176.300 -0.763 0.000 1.232 297 D CA -0.301 53.391 54.000 -0.513 0.000 0.819 297 D CB 2.183 42.899 40.800 -0.140 0.000 1.401 297 D HN 0.578 nan 8.370 nan 0.000 0.429 298 L N 1.630 122.741 121.223 -0.188 0.000 2.333 298 L HA 0.664 4.970 4.340 -0.057 0.000 0.280 298 L C 0.055 176.830 176.870 -0.159 0.000 1.004 298 L CA -0.995 53.743 54.840 -0.171 0.000 0.820 298 L CB 1.601 43.663 42.059 0.005 0.000 1.247 298 L HN 0.352 nan 8.230 nan 0.000 0.416 299 V N 0.033 119.801 119.914 -0.244 0.000 3.158 299 V HA 1.106 5.192 4.120 -0.057 0.000 0.315 299 V C 0.166 176.036 176.094 -0.373 0.000 1.148 299 V CA -0.029 62.080 62.300 -0.317 0.000 1.042 299 V CB 1.430 33.130 31.823 -0.205 0.000 1.101 299 V HN 0.974 nan 8.190 nan 0.000 0.448 300 G N -0.056 108.585 108.800 -0.265 0.000 2.462 300 G HA2 0.039 3.964 3.960 -0.057 0.000 0.685 300 G HA3 0.039 3.964 3.960 -0.057 0.000 0.685 300 G C -0.934 173.741 174.900 -0.376 0.000 1.295 300 G CA -0.107 44.801 45.100 -0.320 0.000 0.941 300 G HN 1.943 nan 8.290 nan 0.000 0.554 301 H N 0.860 119.448 119.070 -0.805 0.000 3.082 301 H HA 0.312 4.831 4.556 -0.061 0.000 0.275 301 H C 1.510 176.487 175.328 -0.584 0.000 1.032 301 H CA 0.912 56.210 56.048 -1.250 0.000 1.477 301 H CB 0.900 29.941 29.762 -1.202 0.000 1.520 301 H HN 0.689 nan 8.280 nan 0.000 0.521 302 E N 2.754 122.739 120.200 -0.358 0.000 2.107 302 E HA -0.147 4.169 4.350 -0.057 0.000 0.191 302 E C 0.768 177.186 176.600 -0.304 0.000 0.982 302 E CA 0.745 57.012 56.400 -0.223 0.000 0.809 302 E CB 0.375 30.050 29.700 -0.041 0.000 0.756 302 E HN 0.697 nan 8.360 nan 0.000 0.459 303 D N -0.291 119.817 120.400 -0.487 0.000 2.178 303 D HA -0.134 4.472 4.640 -0.057 0.000 0.201 303 D C 1.874 177.928 176.300 -0.410 0.000 0.980 303 D CA 1.903 55.672 54.000 -0.385 0.000 0.842 303 D CB -0.123 40.476 40.800 -0.335 0.000 0.948 303 D HN 0.342 nan 8.370 nan 0.000 0.472 304 T N -3.430 110.783 114.554 -0.568 0.000 3.001 304 T HA 0.353 4.669 4.350 -0.057 0.000 0.251 304 T C 1.080 175.622 174.700 -0.264 0.000 1.040 304 T CA 0.049 61.939 62.100 -0.350 0.000 0.985 304 T CB 0.576 69.275 68.868 -0.281 0.000 1.011 304 T HN 0.040 nan 8.240 nan 0.000 0.509 305 G N 0.052 108.694 108.800 -0.264 0.000 2.583 305 G HA2 0.539 4.464 3.960 -0.057 0.000 0.280 305 G HA3 0.539 4.464 3.960 -0.057 0.000 0.280 305 G C -1.060 173.697 174.900 -0.239 0.000 1.376 305 G CA -0.933 44.044 45.100 -0.205 0.000 1.043 305 G HN 0.484 nan 8.290 nan 0.000 0.538 306 H N -0.736 118.249 119.070 -0.142 0.000 2.707 306 H HA 0.363 4.885 4.556 -0.057 0.000 0.359 306 H C 1.126 176.315 175.328 -0.232 0.000 1.113 306 H CA 0.611 56.492 56.048 -0.278 0.000 1.422 306 H CB 1.001 30.395 29.762 -0.613 0.000 1.443 306 H HN 0.544 nan 8.280 nan 0.000 0.591 307 S N 2.056 117.693 115.700 -0.105 0.000 2.632 307 S HA 0.109 4.545 4.470 -0.057 0.000 0.267 307 S C 1.362 175.910 174.600 -0.086 0.000 1.276 307 S CA -0.837 57.315 58.200 -0.080 0.000 0.998 307 S CB 0.714 63.879 63.200 -0.058 0.000 0.953 307 S HN 0.619 nan 8.310 nan 0.000 0.547 308 L N 0.152 121.333 121.223 -0.070 0.000 2.083 308 L HA -0.110 4.196 4.340 -0.057 0.000 0.209 308 L C 2.706 179.533 176.870 -0.071 0.000 1.083 308 L CA 1.956 56.724 54.840 -0.121 0.000 0.752 308 L CB -0.930 40.926 42.059 -0.338 0.000 0.899 308 L HN 0.889 nan 8.230 nan 0.000 0.433 309 H N 0.556 119.553 119.070 -0.123 0.000 2.319 309 H HA -0.214 4.308 4.556 -0.057 0.000 0.299 309 H C 1.879 177.145 175.328 -0.103 0.000 1.092 309 H CA 2.087 58.077 56.048 -0.097 0.000 1.302 309 H CB 0.000 29.709 29.762 -0.088 0.000 1.373 309 H HN 0.231 nan 8.280 nan 0.000 0.497 310 D N -0.387 119.949 120.400 -0.106 0.000 2.203 310 D HA -0.198 4.408 4.640 -0.057 0.000 0.199 310 D C 1.005 177.119 176.300 -0.311 0.000 0.997 310 D CA 1.232 55.090 54.000 -0.236 0.000 0.863 310 D CB -0.308 40.302 40.800 -0.316 0.000 0.928 310 D HN 0.533 nan 8.370 nan 0.000 0.458 311 Y N 0.396 120.604 120.300 -0.154 0.000 2.470 311 Y HA 0.162 4.677 4.550 -0.058 0.000 0.284 311 Y C 1.855 177.663 175.900 -0.153 0.000 1.188 311 Y CA -0.569 57.438 58.100 -0.155 0.000 1.269 311 Y CB -0.156 38.226 38.460 -0.130 0.000 1.094 311 Y HN -0.144 nan 8.280 nan 0.000 0.518 312 K N 0.581 120.930 120.400 -0.086 0.000 2.059 312 K HA -0.246 4.040 4.320 -0.057 0.000 0.212 312 K C 1.636 178.211 176.600 -0.042 0.000 1.050 312 K CA 2.019 58.237 56.287 -0.115 0.000 0.927 312 K CB 0.202 32.545 32.500 -0.261 0.000 0.714 312 K HN 0.189 nan 8.250 nan 0.000 0.447 313 E N -0.078 120.097 120.200 -0.041 0.000 2.110 313 E HA -0.162 4.154 4.350 -0.057 0.000 0.193 313 E C 1.918 178.524 176.600 0.010 0.000 0.988 313 E CA 1.196 57.587 56.400 -0.015 0.000 0.804 313 E CB -0.271 29.417 29.700 -0.020 0.000 0.745 313 E HN 0.444 nan 8.360 nan 0.000 0.458 314 A N 1.239 124.072 122.820 0.022 0.000 1.873 314 A HA -0.082 4.203 4.320 -0.057 0.000 0.215 314 A C 2.356 179.954 177.584 0.024 0.000 1.186 314 A CA 0.920 52.962 52.037 0.008 0.000 0.616 314 A CB -0.687 18.303 19.000 -0.015 0.000 0.823 314 A HN 0.187 nan 8.150 nan 0.000 0.442 315 L N -0.833 120.416 121.223 0.044 0.000 2.275 315 L HA -0.101 4.205 4.340 -0.057 0.000 0.215 315 L C 2.127 179.114 176.870 0.196 0.000 1.119 315 L CA 0.523 55.430 54.840 0.111 0.000 0.790 315 L CB -0.390 41.675 42.059 0.009 0.000 0.919 315 L HN 0.328 nan 8.230 nan 0.000 0.443 316 M N -0.903 118.762 119.600 0.109 0.000 2.556 316 M HA 0.030 4.476 4.480 -0.057 0.000 0.245 316 M C 2.098 178.443 176.300 0.076 0.000 1.128 316 M CA 0.781 56.141 55.300 0.100 0.000 1.069 316 M CB -0.353 32.280 32.600 0.055 0.000 1.469 316 M HN 0.208 nan 8.290 nan 0.000 0.494 317 I N 1.165 121.773 120.570 0.063 0.000 2.118 317 I HA -0.272 3.864 4.170 -0.057 0.000 0.241 317 I C -0.532 175.604 176.117 0.032 0.000 1.070 317 I CA 1.912 63.233 61.300 0.036 0.000 1.327 317 I CB -1.800 36.210 38.000 0.017 0.000 1.034 317 I HN 0.161 nan 8.210 nan 0.000 0.405 318 P HA -0.206 nan 4.420 nan 0.000 0.216 318 P C 1.460 178.767 177.300 0.012 0.000 1.153 318 P CA 2.036 65.142 63.100 0.009 0.000 0.858 318 P CB -0.065 31.622 31.700 -0.021 0.000 0.789 319 A N 0.070 122.910 122.820 0.032 0.000 1.877 319 A HA -0.225 4.060 4.320 -0.057 0.000 0.216 319 A C 2.056 179.655 177.584 0.025 0.000 1.186 319 A CA 1.821 53.877 52.037 0.031 0.000 0.620 319 A CB -1.194 17.838 19.000 0.053 0.000 0.822 319 A HN 0.144 nan 8.150 nan 0.000 0.443 320 K N -0.480 119.937 120.400 0.027 0.000 2.360 320 K HA -0.118 4.167 4.320 -0.057 0.000 0.201 320 K C 0.091 176.698 176.600 0.013 0.000 1.046 320 K CA 1.261 57.560 56.287 0.019 0.000 0.945 320 K CB -0.099 32.412 32.500 0.019 0.000 0.750 320 K HN 0.385 nan 8.250 nan 0.000 0.464 321 D N -0.700 119.706 120.400 0.011 0.000 2.402 321 D HA 0.102 4.707 4.640 -0.057 0.000 0.216 321 D C 0.567 176.869 176.300 0.003 0.000 1.128 321 D CA 0.216 54.219 54.000 0.005 0.000 0.833 321 D CB 0.832 41.634 40.800 0.003 0.000 0.971 321 D HN 0.232 nan 8.370 nan 0.000 0.503 322 G N 0.421 109.224 108.800 0.004 0.000 2.198 322 G HA2 -0.254 3.672 3.960 -0.057 0.000 0.260 322 G HA3 -0.254 3.672 3.960 -0.057 0.000 0.260 322 G C 0.141 175.038 174.900 -0.005 0.000 1.025 322 G CA 0.326 45.427 45.100 0.001 0.000 0.769 322 G HN 0.308 nan 8.290 nan 0.000 0.507 323 V N -0.380 119.529 119.914 -0.009 0.000 2.555 323 V HA 0.834 4.920 4.120 -0.057 0.000 0.302 323 V C 0.598 176.671 176.094 -0.036 0.000 1.038 323 V CA -0.303 61.986 62.300 -0.020 0.000 0.887 323 V CB 1.776 33.587 31.823 -0.019 0.000 0.991 323 V HN 0.758 nan 8.190 nan 0.000 0.434 324 K N 3.935 124.307 120.400 -0.046 0.000 2.310 324 K HA 0.615 4.900 4.320 -0.057 0.000 0.290 324 K C -0.857 175.669 176.600 -0.122 0.000 1.077 324 K CA -0.238 56.001 56.287 -0.080 0.000 0.922 324 K CB 0.715 33.178 32.500 -0.063 0.000 1.057 324 K HN 0.620 nan 8.250 nan 0.000 0.479 325 L N 5.033 126.122 121.223 -0.223 0.000 2.277 325 L HA 0.457 4.762 4.340 -0.057 0.000 0.284 325 L C -2.655 173.878 176.870 -0.561 0.000 1.028 325 L CA -2.160 52.492 54.840 -0.314 0.000 0.835 325 L CB 1.688 43.564 42.059 -0.306 0.000 1.215 325 L HN 0.402 nan 8.230 nan 0.000 0.425 326 P HA 0.151 nan 4.420 nan 0.000 0.268 326 P C -1.621 175.387 177.300 -0.487 0.000 1.204 326 P CA 0.389 63.258 63.100 -0.386 0.000 0.768 326 P CB 0.237 31.858 31.700 -0.130 0.000 0.842 327 Y N 1.618 121.592 120.300 -0.544 0.000 2.468 327 Y HA 0.504 5.020 4.550 -0.057 0.000 0.342 327 Y C 0.136 175.400 175.900 -1.060 0.000 1.021 327 Y CA -0.672 56.991 58.100 -0.728 0.000 1.079 327 Y CB 1.132 39.008 38.460 -0.973 0.000 1.226 327 Y HN 0.268 nan 8.280 nan 0.000 0.460 328 F N 2.493 122.276 119.950 -0.279 0.000 2.577 328 F HA 0.357 4.848 4.527 -0.059 0.000 0.342 328 F C -1.048 174.708 175.800 -0.074 0.000 1.479 328 F CA -0.830 57.087 58.000 -0.139 0.000 1.110 328 F CB -0.082 38.856 39.000 -0.102 0.000 1.306 328 F HN 0.223 nan 8.300 nan 0.000 0.554 329 F N 0.120 120.184 119.950 0.191 0.000 2.543 329 F HA 0.144 4.636 4.527 -0.059 0.000 0.375 329 F C 1.165 177.101 175.800 0.227 0.000 1.075 329 F CA -0.562 57.545 58.000 0.178 0.000 1.225 329 F CB -0.184 38.878 39.000 0.103 0.000 1.099 329 F HN 0.205 nan 8.300 nan 0.000 0.561 330 H N 1.942 121.240 119.070 0.381 0.000 3.125 330 H HA 0.383 4.905 4.556 -0.057 0.000 0.310 330 H C -0.089 175.423 175.328 0.307 0.000 0.980 330 H CA 0.671 56.950 56.048 0.386 0.000 1.422 330 H CB 0.079 30.068 29.762 0.379 0.000 1.432 330 H HN 0.710 nan 8.280 nan 0.000 0.577 331 A N 1.969 125.006 122.820 0.362 0.000 2.513 331 A HA 0.536 4.822 4.320 -0.057 0.000 0.296 331 A C 0.741 178.458 177.584 0.222 0.000 1.052 331 A CA -0.267 51.914 52.037 0.240 0.000 0.714 331 A CB 0.805 19.918 19.000 0.187 0.000 1.279 331 A HN 1.136 nan 8.150 nan 0.000 0.397 332 G N 0.946 109.850 108.800 0.173 0.000 2.160 332 G HA2 -0.202 3.723 3.960 -0.057 0.000 0.244 332 G HA3 -0.202 3.723 3.960 -0.057 0.000 0.244 332 G C 0.135 175.166 174.900 0.218 0.000 1.022 332 G CA 0.605 45.813 45.100 0.181 0.000 0.741 332 G HN 1.071 nan 8.290 nan 0.000 0.508 333 E N 0.770 121.071 120.200 0.169 0.000 1.972 333 E HA 0.438 4.754 4.350 -0.057 0.000 0.292 333 E C 0.112 176.688 176.600 -0.039 0.000 1.193 333 E CA 0.591 57.014 56.400 0.039 0.000 1.228 333 E CB -0.040 29.646 29.700 -0.022 0.000 1.167 333 E HN 0.263 nan 8.360 nan 0.000 0.479 334 T N 1.173 115.702 114.554 -0.041 0.000 2.893 334 T HA 0.077 4.393 4.350 -0.057 0.000 0.337 334 T C -0.313 174.367 174.700 -0.033 0.000 1.587 334 T CA -0.723 61.353 62.100 -0.040 0.000 1.066 334 T CB 1.353 70.293 68.868 0.121 0.000 1.414 334 T HN 0.145 nan 8.240 nan 0.000 0.488 335 D N 1.195 121.470 120.400 -0.208 0.000 2.347 335 D HA 0.109 4.715 4.640 -0.057 0.000 0.213 335 D C 0.181 176.350 176.300 -0.219 0.000 0.985 335 D CA 0.433 54.295 54.000 -0.230 0.000 0.879 335 D CB 0.244 40.780 40.800 -0.440 0.000 0.919 335 D HN 0.485 nan 8.370 nan 0.000 0.526 336 W N 1.475 122.802 121.300 0.045 0.000 2.237 336 W HA 0.309 4.951 4.660 -0.030 0.000 0.335 336 W C 0.821 177.375 176.519 0.059 0.000 1.230 336 W CA -0.641 56.723 57.345 0.033 0.000 1.253 336 W CB 0.793 30.256 29.460 0.005 0.000 1.129 336 W HN -0.317 nan 8.180 nan 0.000 0.590 337 Q N 0.793 120.783 119.800 0.316 0.000 2.331 337 Q HA 0.451 4.756 4.340 -0.057 0.000 0.272 337 Q C 0.423 176.521 176.000 0.163 0.000 1.062 337 Q CA 0.056 55.974 55.803 0.191 0.000 0.806 337 Q CB 1.824 30.612 28.738 0.084 0.000 1.312 337 Q HN 0.864 nan 8.270 nan 0.000 0.431 338 G N 1.990 110.891 108.800 0.169 0.000 2.143 338 G HA2 -0.281 3.644 3.960 -0.057 0.000 0.248 338 G HA3 -0.281 3.644 3.960 -0.057 0.000 0.248 338 G C 0.016 174.962 174.900 0.075 0.000 0.991 338 G CA 0.655 45.829 45.100 0.123 0.000 0.689 338 G HN 0.879 nan 8.290 nan 0.000 0.522 339 T N -3.283 111.319 114.554 0.080 0.000 2.919 339 T HA 0.719 5.035 4.350 -0.057 0.000 0.282 339 T C 1.795 176.483 174.700 -0.021 0.000 1.020 339 T CA 0.811 62.910 62.100 -0.002 0.000 0.994 339 T CB 1.344 70.187 68.868 -0.042 0.000 1.180 339 T HN 1.090 nan 8.240 nan 0.000 0.566 340 S N -0.129 115.528 115.700 -0.071 0.000 2.447 340 S HA -0.058 4.378 4.470 -0.057 0.000 0.233 340 S C 1.835 176.401 174.600 -0.057 0.000 1.006 340 S CA 0.714 58.866 58.200 -0.080 0.000 0.957 340 S CB -1.040 62.098 63.200 -0.104 0.000 0.773 340 S HN 0.643 nan 8.310 nan 0.000 0.507 341 I N 3.324 123.874 120.570 -0.033 0.000 2.235 341 I HA -0.119 4.017 4.170 -0.057 0.000 0.241 341 I C 2.436 178.575 176.117 0.037 0.000 1.085 341 I CA 1.450 62.751 61.300 0.001 0.000 1.378 341 I CB -0.442 37.579 38.000 0.035 0.000 1.076 341 I HN 0.347 nan 8.210 nan 0.000 0.415 342 D N 1.200 121.648 120.400 0.079 0.000 2.269 342 D HA -0.181 4.425 4.640 -0.057 0.000 0.208 342 D C 2.027 178.287 176.300 -0.067 0.000 0.963 342 D CA 0.724 54.772 54.000 0.080 0.000 0.864 342 D CB -0.478 40.455 40.800 0.222 0.000 0.936 342 D HN 0.313 nan 8.370 nan 0.000 0.505 343 R N 0.290 120.740 120.500 -0.083 0.000 2.241 343 R HA -0.018 4.288 4.340 -0.057 0.000 0.224 343 R C 1.660 177.896 176.300 -0.105 0.000 1.101 343 R CA 0.399 56.413 56.100 -0.142 0.000 0.995 343 R CB -0.151 30.081 30.300 -0.113 0.000 0.870 343 R HN 0.165 nan 8.270 nan 0.000 0.463 344 N N 0.867 119.531 118.700 -0.061 0.000 2.258 344 N HA -0.185 4.521 4.740 -0.057 0.000 0.187 344 N C 1.620 177.112 175.510 -0.031 0.000 1.012 344 N CA 1.214 54.234 53.050 -0.050 0.000 0.870 344 N CB -0.100 38.374 38.487 -0.021 0.000 0.977 344 N HN 0.323 nan 8.380 nan 0.000 0.434 345 I N 0.266 120.821 120.570 -0.025 0.000 2.202 345 I HA -0.237 3.899 4.170 -0.057 0.000 0.242 345 I C 2.289 178.399 176.117 -0.011 0.000 1.091 345 I CA 0.568 61.874 61.300 0.010 0.000 1.368 345 I CB -0.296 37.709 38.000 0.007 0.000 1.058 345 I HN 0.057 nan 8.210 nan 0.000 0.410 346 L N 1.099 122.270 121.223 -0.087 0.000 2.013 346 L HA -0.269 4.036 4.340 -0.057 0.000 0.212 346 L C 1.984 178.817 176.870 -0.062 0.000 1.073 346 L CA 2.102 56.883 54.840 -0.099 0.000 0.753 346 L CB -0.840 41.131 42.059 -0.147 0.000 0.890 346 L HN 0.181 nan 8.230 nan 0.000 0.432 347 D N -0.203 120.163 120.400 -0.056 0.000 2.144 347 D HA -0.133 4.472 4.640 -0.057 0.000 0.199 347 D C 2.197 178.486 176.300 -0.019 0.000 0.984 347 D CA 1.452 55.428 54.000 -0.040 0.000 0.834 347 D CB -0.164 40.603 40.800 -0.055 0.000 0.955 347 D HN 0.540 nan 8.370 nan 0.000 0.465 348 A N 0.727 123.549 122.820 0.003 0.000 1.902 348 A HA -0.157 4.129 4.320 -0.057 0.000 0.217 348 A C 2.085 179.809 177.584 0.234 0.000 1.181 348 A CA 0.944 53.085 52.037 0.173 0.000 0.623 348 A CB -0.562 18.594 19.000 0.260 0.000 0.818 348 A HN 0.145 nan 8.150 nan 0.000 0.443 349 L N -0.858 120.460 121.223 0.158 0.000 2.093 349 L HA -0.098 4.208 4.340 -0.057 0.000 0.208 349 L C 2.504 179.476 176.870 0.170 0.000 1.085 349 L CA 1.525 56.479 54.840 0.190 0.000 0.755 349 L CB -0.933 41.237 42.059 0.185 0.000 0.904 349 L HN 0.320 nan 8.230 nan 0.000 0.435 350 M N -1.303 118.342 119.600 0.075 0.000 2.296 350 M HA -0.111 4.335 4.480 -0.057 0.000 0.265 350 M C 1.825 178.203 176.300 0.131 0.000 1.064 350 M CA 1.211 56.551 55.300 0.066 0.000 1.109 350 M CB -0.892 31.714 32.600 0.011 0.000 1.396 350 M HN 0.155 nan 8.290 nan 0.000 0.430 351 L N 0.687 122.019 121.223 0.183 0.000 2.653 351 L HA 0.061 4.366 4.340 -0.057 0.000 0.232 351 L C -0.045 177.023 176.870 0.330 0.000 1.169 351 L CA -0.240 54.770 54.840 0.283 0.000 0.951 351 L CB -0.558 41.712 42.059 0.352 0.000 1.181 351 L HN 0.370 nan 8.230 nan 0.000 0.460 352 N N -0.493 118.346 118.700 0.230 0.000 2.735 352 N HA -0.188 4.518 4.740 -0.057 0.000 0.248 352 N C 0.497 176.077 175.510 0.115 0.000 1.083 352 N CA 1.150 54.296 53.050 0.159 0.000 0.703 352 N CB -1.883 36.665 38.487 0.101 0.000 1.005 352 N HN 0.283 nan 8.380 nan 0.000 0.550 353 T N -0.623 114.034 114.554 0.172 0.000 2.946 353 T HA 0.049 4.365 4.350 -0.057 0.000 0.312 353 T C 1.595 176.246 174.700 -0.082 0.000 1.066 353 T CA 1.043 63.169 62.100 0.043 0.000 1.138 353 T CB 0.518 69.494 68.868 0.180 0.000 1.014 353 T HN 0.345 nan 8.240 nan 0.000 0.544 354 T N 5.778 120.147 114.554 -0.309 0.000 2.894 354 T HA 0.138 4.454 4.350 -0.057 0.000 0.258 354 T C 0.876 175.534 174.700 -0.071 0.000 1.043 354 T CA 0.906 62.858 62.100 -0.246 0.000 1.141 354 T CB 0.087 68.669 68.868 -0.477 0.000 0.873 354 T HN 0.516 nan 8.240 nan 0.000 0.449 355 R N -0.305 120.173 120.500 -0.036 0.000 2.836 355 R HA 0.668 4.974 4.340 -0.057 0.000 0.269 355 R C -1.441 174.925 176.300 0.111 0.000 1.010 355 R CA -0.801 55.349 56.100 0.083 0.000 0.930 355 R CB 1.918 32.333 30.300 0.192 0.000 1.218 355 R HN 0.095 nan 8.270 nan 0.000 0.473 356 I N 0.701 121.339 120.570 0.113 0.000 2.362 356 I HA 0.294 4.429 4.170 -0.057 0.000 0.289 356 I C 0.565 176.759 176.117 0.129 0.000 0.994 356 I CA -0.523 60.868 61.300 0.152 0.000 1.158 356 I CB 2.038 40.127 38.000 0.148 0.000 1.315 356 I HN 0.670 nan 8.210 nan 0.000 0.451 357 G N 4.486 113.371 108.800 0.141 0.000 2.358 357 G HA2 0.301 4.227 3.960 -0.057 0.000 0.273 357 G HA3 0.301 4.227 3.960 -0.057 0.000 0.273 357 G C 0.443 175.361 174.900 0.031 0.000 1.215 357 G CA 0.262 45.374 45.100 0.021 0.000 0.910 357 G HN 0.946 nan 8.290 nan 0.000 0.467 358 H N 2.167 121.232 119.070 -0.010 0.000 4.856 358 H HA -0.304 4.217 4.556 -0.059 0.000 0.059 358 H C 2.172 177.587 175.328 0.144 0.000 0.596 358 H CA 2.175 58.268 56.048 0.076 0.000 0.946 358 H CB -1.513 28.329 29.762 0.133 0.000 0.453 358 H HN 1.879 nan 8.280 nan 0.000 0.801 359 G N 1.564 110.537 108.800 0.288 0.000 2.379 359 G HA2 -0.342 3.583 3.960 -0.057 0.000 0.297 359 G HA3 -0.342 3.583 3.960 -0.057 0.000 0.297 359 G C 0.727 175.758 174.900 0.219 0.000 1.004 359 G CA 1.215 46.443 45.100 0.213 0.000 0.921 359 G HN 0.593 nan 8.290 nan 0.000 0.511 360 F N 0.715 120.740 119.950 0.124 0.000 2.161 360 F HA 0.046 4.537 4.527 -0.060 0.000 0.300 360 F C 2.422 178.236 175.800 0.024 0.000 1.089 360 F CA 2.282 60.318 58.000 0.060 0.000 1.282 360 F CB -0.073 38.932 39.000 0.009 0.000 1.010 360 F HN 0.341 nan 8.300 nan 0.000 0.485 361 A N 0.158 123.125 122.820 0.244 0.000 2.238 361 A HA 0.047 4.333 4.320 -0.057 0.000 0.208 361 A C 2.162 179.833 177.584 0.146 0.000 1.177 361 A CA 0.326 52.470 52.037 0.178 0.000 0.804 361 A CB -0.948 18.207 19.000 0.259 0.000 0.823 361 A HN 0.545 nan 8.150 nan 0.000 0.482 362 L N 0.473 121.746 121.223 0.082 0.000 2.042 362 L HA -0.197 4.109 4.340 -0.057 0.000 0.210 362 L C 2.788 179.671 176.870 0.022 0.000 1.076 362 L CA 2.177 57.059 54.840 0.069 0.000 0.749 362 L CB -0.330 41.724 42.059 -0.009 0.000 0.893 362 L HN 0.628 nan 8.230 nan 0.000 0.432 363 S N -1.252 114.405 115.700 -0.071 0.000 2.474 363 S HA -0.178 4.257 4.470 -0.057 0.000 0.235 363 S C 1.645 176.192 174.600 -0.087 0.000 0.997 363 S CA 0.677 58.820 58.200 -0.094 0.000 0.949 363 S CB -0.293 62.827 63.200 -0.133 0.000 0.766 363 S HN 0.448 nan 8.310 nan 0.000 0.517 364 K N 0.216 120.560 120.400 -0.094 0.000 2.487 364 K HA 0.094 4.379 4.320 -0.057 0.000 0.192 364 K C -0.407 175.958 176.600 -0.392 0.000 1.027 364 K CA 0.424 56.581 56.287 -0.216 0.000 1.054 364 K CB 0.002 32.359 32.500 -0.238 0.000 0.824 364 K HN 0.575 nan 8.250 nan 0.000 0.510 365 H N 0.234 119.296 119.070 -0.015 0.000 2.530 365 H HA 0.106 4.628 4.556 -0.056 0.000 0.246 365 H C -1.896 173.436 175.328 0.008 0.000 1.346 365 H CA -1.850 54.199 56.048 0.002 0.000 1.424 365 H CB 1.027 30.797 29.762 0.013 0.000 1.445 365 H HN -0.017 nan 8.280 nan 0.000 0.511 366 P HA -0.139 nan 4.420 nan 0.000 0.221 366 P C 1.380 178.729 177.300 0.082 0.000 1.150 366 P CA 0.988 64.115 63.100 0.046 0.000 0.800 366 P CB 0.459 32.161 31.700 0.004 0.000 0.787 367 A N 0.213 123.091 122.820 0.097 0.000 1.898 367 A HA -0.092 4.194 4.320 -0.057 0.000 0.216 367 A C 2.421 180.097 177.584 0.153 0.000 1.181 367 A CA 1.719 53.822 52.037 0.110 0.000 0.620 367 A CB -1.601 17.448 19.000 0.083 0.000 0.819 367 A HN 0.054 nan 8.150 nan 0.000 0.442 368 V N 0.246 120.246 119.914 0.143 0.000 2.343 368 V HA -0.262 3.824 4.120 -0.057 0.000 0.247 368 V C 2.603 178.836 176.094 0.230 0.000 1.051 368 V CA 2.236 64.627 62.300 0.151 0.000 1.036 368 V CB -0.926 30.941 31.823 0.074 0.000 0.654 368 V HN 0.671 nan 8.190 nan 0.000 0.451 369 R N 0.217 120.834 120.500 0.195 0.000 2.080 369 R HA -0.199 4.107 4.340 -0.057 0.000 0.236 369 R C 2.418 178.916 176.300 0.330 0.000 1.137 369 R CA 2.364 58.595 56.100 0.218 0.000 0.943 369 R CB -0.683 29.672 30.300 0.091 0.000 0.846 369 R HN 0.526 nan 8.270 nan 0.000 0.431 370 T N 0.175 114.870 114.554 0.236 0.000 2.665 370 T HA -0.239 4.076 4.350 -0.057 0.000 0.268 370 T C 1.445 176.352 174.700 0.346 0.000 1.035 370 T CA 1.808 64.058 62.100 0.250 0.000 1.151 370 T CB -0.557 68.401 68.868 0.150 0.000 0.862 370 T HN 0.408 nan 8.240 nan 0.000 0.438 371 Y N 1.681 122.095 120.300 0.189 0.000 2.145 371 Y HA -0.199 4.316 4.550 -0.059 0.000 0.286 371 Y C 2.897 178.896 175.900 0.165 0.000 1.145 371 Y CA 1.815 60.010 58.100 0.157 0.000 1.148 371 Y CB -0.574 37.953 38.460 0.111 0.000 0.981 371 Y HN 0.232 nan 8.280 nan 0.000 0.507 372 S N -0.533 115.381 115.700 0.357 0.000 2.370 372 S HA -0.309 4.127 4.470 -0.057 0.000 0.226 372 S C 1.912 176.594 174.600 0.136 0.000 1.033 372 S CA 1.655 60.010 58.200 0.258 0.000 1.011 372 S CB -1.069 62.341 63.200 0.350 0.000 0.852 372 S HN 0.718 nan 8.310 nan 0.000 0.457 373 W N 1.994 123.297 121.300 0.006 0.000 2.355 373 W HA -0.009 4.617 4.660 -0.057 0.000 0.309 373 W C 2.273 178.724 176.519 -0.113 0.000 1.206 373 W CA 1.739 58.995 57.345 -0.149 0.000 1.284 373 W CB -0.267 29.154 29.460 -0.066 0.000 1.145 373 W HN 0.241 nan 8.180 nan 0.000 0.502 374 K N -0.126 120.332 120.400 0.097 0.000 2.057 374 K HA -0.166 4.120 4.320 -0.057 0.000 0.207 374 K C 1.747 178.185 176.600 -0.270 0.000 1.049 374 K CA 1.415 57.623 56.287 -0.132 0.000 0.931 374 K CB -0.294 32.219 32.500 0.022 0.000 0.714 374 K HN -0.004 nan 8.250 nan 0.000 0.440 375 K N 1.001 121.241 120.400 -0.266 0.000 2.487 375 K HA -0.057 4.229 4.320 -0.057 0.000 0.192 375 K C -0.219 176.278 176.600 -0.171 0.000 1.027 375 K CA 0.333 56.480 56.287 -0.234 0.000 1.054 375 K CB -0.101 32.247 32.500 -0.254 0.000 0.824 375 K HN 0.129 nan 8.250 nan 0.000 0.510 376 D N 0.986 121.251 120.400 -0.223 0.000 2.689 376 D HA -0.169 4.437 4.640 -0.057 0.000 0.237 376 D C -1.028 175.220 176.300 -0.087 0.000 1.148 376 D CA 0.351 54.243 54.000 -0.180 0.000 0.656 376 D CB -0.776 39.947 40.800 -0.129 0.000 1.050 376 D HN 0.075 nan 8.370 nan 0.000 0.426 377 I N 1.631 122.138 120.570 -0.105 0.000 2.307 377 I HA 0.331 4.467 4.170 -0.057 0.000 0.289 377 I C -1.806 174.231 176.117 -0.134 0.000 1.021 377 I CA -2.006 59.248 61.300 -0.076 0.000 1.224 377 I CB 0.750 38.762 38.000 0.019 0.000 1.376 377 I HN -0.006 nan 8.210 nan 0.000 0.470 378 P HA 0.349 nan 4.420 nan 0.000 0.276 378 P C -0.303 176.939 177.300 -0.096 0.000 1.244 378 P CA -0.419 62.463 63.100 -0.363 0.000 0.801 378 P CB 1.390 32.565 31.700 -0.874 0.000 1.006 379 I N -1.889 118.680 120.570 -0.001 0.000 2.499 379 I HA 0.450 4.586 4.170 -0.057 0.000 0.296 379 I C -0.226 175.883 176.117 -0.013 0.000 0.992 379 I CA -0.799 60.519 61.300 0.030 0.000 1.297 379 I CB 0.907 38.948 38.000 0.068 0.000 1.410 379 I HN 0.206 nan 8.210 nan 0.000 0.507 380 E N 4.897 125.088 120.200 -0.014 0.000 2.081 380 E HA 0.355 4.671 4.350 -0.057 0.000 0.276 380 E C -0.784 175.733 176.600 -0.139 0.000 0.950 380 E CA -0.671 55.698 56.400 -0.051 0.000 0.776 380 E CB 2.175 31.884 29.700 0.015 0.000 1.094 380 E HN 0.563 nan 8.360 nan 0.000 0.402 381 V N 2.983 122.840 119.914 -0.094 0.000 2.394 381 V HA 0.343 4.429 4.120 -0.057 0.000 0.282 381 V C -0.786 175.257 176.094 -0.085 0.000 1.031 381 V CA -0.385 61.874 62.300 -0.070 0.000 0.881 381 V CB 0.857 32.650 31.823 -0.050 0.000 0.982 381 V HN 0.822 nan 8.190 nan 0.000 0.451 382 C N 9.127 128.417 119.300 -0.017 0.000 2.647 382 C HA 0.462 4.888 4.460 -0.057 0.000 0.273 382 C C -0.959 174.073 174.990 0.070 0.000 1.088 382 C CA -0.682 58.351 59.018 0.025 0.000 1.529 382 C CB 0.644 28.404 27.740 0.032 0.000 1.810 382 C HN 0.859 nan 8.230 nan 0.000 0.422 383 P HA -0.084 nan 4.420 nan 0.000 0.216 383 P C 1.478 178.724 177.300 -0.090 0.000 1.153 383 P CA 1.454 64.527 63.100 -0.044 0.000 0.848 383 P CB 0.453 32.075 31.700 -0.130 0.000 0.787 384 I N -0.119 120.339 120.570 -0.188 0.000 2.226 384 I HA -0.210 3.926 4.170 -0.057 0.000 0.245 384 I C 2.807 178.543 176.117 -0.635 0.000 1.100 384 I CA 1.536 62.582 61.300 -0.424 0.000 1.374 384 I CB -0.812 36.842 38.000 -0.576 0.000 1.057 384 I HN 0.028 nan 8.210 nan 0.000 0.413 385 S N 1.234 116.638 115.700 -0.494 0.000 2.365 385 S HA -0.269 4.167 4.470 -0.057 0.000 0.225 385 S C 1.707 176.055 174.600 -0.419 0.000 1.039 385 S CA 2.413 60.283 58.200 -0.551 0.000 1.033 385 S CB -0.649 62.604 63.200 0.088 0.000 0.887 385 S HN 0.520 nan 8.310 nan 0.000 0.447 386 N N 0.331 118.909 118.700 -0.203 0.000 2.166 386 N HA -0.150 4.556 4.740 -0.057 0.000 0.186 386 N C 2.082 177.433 175.510 -0.265 0.000 1.019 386 N CA 1.232 54.159 53.050 -0.205 0.000 0.856 386 N CB -0.205 38.293 38.487 0.018 0.000 0.993 386 N HN 0.570 nan 8.380 nan 0.000 0.426 387 Q N 0.937 120.569 119.800 -0.280 0.000 2.020 387 Q HA -0.076 4.229 4.340 -0.057 0.000 0.198 387 Q C 2.022 177.733 176.000 -0.482 0.000 0.974 387 Q CA 1.088 56.689 55.803 -0.337 0.000 0.829 387 Q CB 0.162 28.696 28.738 -0.340 0.000 0.894 387 Q HN 0.165 nan 8.270 nan 0.000 0.433 388 V N 1.137 120.669 119.914 -0.638 0.000 2.343 388 V HA -0.236 3.850 4.120 -0.057 0.000 0.247 388 V C 1.981 177.805 176.094 -0.450 0.000 1.051 388 V CA 1.412 63.339 62.300 -0.621 0.000 1.036 388 V CB -0.333 31.023 31.823 -0.779 0.000 0.654 388 V HN 0.383 nan 8.190 nan 0.000 0.451 389 L N -0.511 120.416 121.223 -0.494 0.000 2.627 389 L HA 0.176 4.481 4.340 -0.057 0.000 0.232 389 L C 0.981 177.712 176.870 -0.232 0.000 1.150 389 L CA 0.247 54.834 54.840 -0.421 0.000 0.917 389 L CB -0.555 41.204 42.059 -0.499 0.000 1.104 389 L HN 0.340 nan 8.230 nan 0.000 0.445 390 K N -2.049 118.217 120.400 -0.224 0.000 3.339 390 K HA -0.201 4.085 4.320 -0.057 0.000 0.299 390 K C 0.858 177.352 176.600 -0.177 0.000 1.270 390 K CA 0.035 56.236 56.287 -0.144 0.000 0.875 390 K CB -1.384 31.080 32.500 -0.060 0.000 1.298 390 K HN 0.088 nan 8.250 nan 0.000 0.485 391 L N -0.131 120.925 121.223 -0.279 0.000 2.156 391 L HA 0.073 4.379 4.340 -0.057 0.000 0.208 391 L C 0.952 177.666 176.870 -0.261 0.000 1.095 391 L CA 1.419 55.998 54.840 -0.435 0.000 0.770 391 L CB 0.118 41.636 42.059 -0.902 0.000 0.914 391 L HN 0.288 nan 8.230 nan 0.000 0.439 392 V N -2.343 117.485 119.914 -0.144 0.000 2.969 392 V HA 0.312 4.397 4.120 -0.057 0.000 0.304 392 V C 0.632 176.705 176.094 -0.036 0.000 1.192 392 V CA 0.170 62.459 62.300 -0.018 0.000 0.962 392 V CB 2.163 34.045 31.823 0.100 0.000 1.045 392 V HN 0.030 nan 8.190 nan 0.000 0.428 393 S N 3.216 118.909 115.700 -0.012 0.000 2.387 393 S HA 0.111 4.547 4.470 -0.057 0.000 0.221 393 S C 0.520 175.123 174.600 0.004 0.000 1.041 393 S CA 1.088 59.282 58.200 -0.010 0.000 0.959 393 S CB -0.055 63.152 63.200 0.010 0.000 0.843 393 S HN 0.882 nan 8.310 nan 0.000 0.488 394 D N 0.888 121.307 120.400 0.031 0.000 2.349 394 D HA 0.277 4.883 4.640 -0.057 0.000 0.232 394 D C 0.802 177.147 176.300 0.075 0.000 1.071 394 D CA -0.310 53.724 54.000 0.056 0.000 0.832 394 D CB 1.090 41.932 40.800 0.069 0.000 1.086 394 D HN 0.230 nan 8.370 nan 0.000 0.504 395 L N 3.401 124.669 121.223 0.077 0.000 2.456 395 L HA -0.019 4.286 4.340 -0.057 0.000 0.224 395 L C 2.268 179.214 176.870 0.127 0.000 1.148 395 L CA 0.537 55.444 54.840 0.112 0.000 0.825 395 L CB -0.053 42.045 42.059 0.065 0.000 0.937 395 L HN 0.296 nan 8.230 nan 0.000 0.450 396 R N 0.040 120.619 120.500 0.132 0.000 2.193 396 R HA -0.118 4.188 4.340 -0.057 0.000 0.229 396 R C 1.230 177.578 176.300 0.080 0.000 1.110 396 R CA 1.182 57.356 56.100 0.123 0.000 0.988 396 R CB -0.372 30.015 30.300 0.144 0.000 0.871 396 R HN 0.507 nan 8.270 nan 0.000 0.458 397 N N -0.079 118.666 118.700 0.076 0.000 2.322 397 N HA -0.051 4.655 4.740 -0.057 0.000 0.194 397 N C -0.149 175.377 175.510 0.026 0.000 1.126 397 N CA -0.203 52.870 53.050 0.037 0.000 0.845 397 N CB 0.176 38.677 38.487 0.024 0.000 0.976 397 N HN 0.148 nan 8.380 nan 0.000 0.475 398 H N 2.392 121.452 119.070 -0.017 0.000 2.964 398 H HA 0.025 4.562 4.556 -0.032 0.000 0.328 398 H C -1.452 173.774 175.328 -0.170 0.000 1.030 398 H CA -1.165 54.851 56.048 -0.053 0.000 1.445 398 H CB 1.266 31.026 29.762 -0.002 0.000 1.449 398 H HN 0.139 nan 8.280 nan 0.000 0.581 399 P HA -0.130 nan 4.420 nan 0.000 0.222 399 P C 1.507 178.743 177.300 -0.107 0.000 1.147 399 P CA 0.456 63.364 63.100 -0.321 0.000 0.790 399 P CB 0.336 31.643 31.700 -0.655 0.000 0.780 400 V N 0.515 120.512 119.914 0.139 0.000 2.867 400 V HA -0.195 3.890 4.120 -0.057 0.000 0.260 400 V C 2.718 178.811 176.094 -0.001 0.000 1.099 400 V CA 1.603 63.935 62.300 0.054 0.000 1.122 400 V CB -1.539 30.296 31.823 0.021 0.000 0.708 400 V HN 0.117 nan 8.190 nan 0.000 0.490 401 A N -0.282 122.545 122.820 0.013 0.000 1.892 401 A HA -0.285 4.001 4.320 -0.057 0.000 0.218 401 A C 2.435 180.007 177.584 -0.020 0.000 1.188 401 A CA 2.694 54.726 52.037 -0.008 0.000 0.631 401 A CB -0.989 18.011 19.000 -0.000 0.000 0.822 401 A HN 0.452 nan 8.150 nan 0.000 0.447 402 T N -0.232 114.300 114.554 -0.036 0.000 2.788 402 T HA -0.087 4.229 4.350 -0.057 0.000 0.268 402 T C 1.709 176.388 174.700 -0.036 0.000 1.044 402 T CA 1.509 63.582 62.100 -0.045 0.000 1.139 402 T CB -0.269 68.558 68.868 -0.067 0.000 0.867 402 T HN 0.206 nan 8.240 nan 0.000 0.454 403 L N 0.524 121.721 121.223 -0.042 0.000 2.109 403 L HA 0.185 4.490 4.340 -0.057 0.000 0.207 403 L C 2.371 179.270 176.870 0.048 0.000 1.086 403 L CA 1.472 56.300 54.840 -0.020 0.000 0.760 403 L CB -0.921 41.086 42.059 -0.087 0.000 0.910 403 L HN 0.329 nan 8.230 nan 0.000 0.437 404 M N -1.140 118.475 119.600 0.025 0.000 2.149 404 M HA -0.199 4.247 4.480 -0.057 0.000 0.261 404 M C 2.230 178.552 176.300 0.036 0.000 1.064 404 M CA 1.796 57.117 55.300 0.036 0.000 1.102 404 M CB -0.465 32.142 32.600 0.013 0.000 1.369 404 M HN 0.283 nan 8.290 nan 0.000 0.408 405 A N -0.073 122.756 122.820 0.016 0.000 2.067 405 A HA -0.105 4.181 4.320 -0.057 0.000 0.219 405 A C 2.048 179.639 177.584 0.011 0.000 1.158 405 A CA 1.844 53.885 52.037 0.007 0.000 0.661 405 A CB -0.879 18.115 19.000 -0.011 0.000 0.801 405 A HN 0.591 nan 8.150 nan 0.000 0.452 406 T N -4.847 109.721 114.554 0.024 0.000 3.105 406 T HA 0.428 4.744 4.350 -0.057 0.000 0.253 406 T C 1.158 175.906 174.700 0.080 0.000 1.047 406 T CA 0.888 63.001 62.100 0.021 0.000 0.944 406 T CB 0.066 68.922 68.868 -0.020 0.000 1.016 406 T HN 1.614 nan 8.240 nan 0.000 0.544 407 G N 1.551 110.415 108.800 0.107 0.000 2.221 407 G HA2 -0.287 3.639 3.960 -0.057 0.000 0.265 407 G HA3 -0.287 3.639 3.960 -0.057 0.000 0.265 407 G C -0.097 174.932 174.900 0.215 0.000 1.041 407 G CA 0.204 45.389 45.100 0.141 0.000 0.807 407 G HN 0.941 nan 8.290 nan 0.000 0.502 408 H N 1.398 120.553 119.070 0.142 0.000 2.948 408 H HA 0.373 4.900 4.556 -0.049 0.000 0.351 408 H C -1.538 173.862 175.328 0.121 0.000 1.079 408 H CA 0.205 56.372 56.048 0.197 0.000 1.407 408 H CB 0.824 30.661 29.762 0.125 0.000 1.373 408 H HN 0.193 nan 8.280 nan 0.000 0.605 409 P HA 0.035 nan 4.420 nan 0.000 0.267 409 P C -0.916 176.339 177.300 -0.074 0.000 1.209 409 P CA 0.326 63.341 63.100 -0.142 0.000 0.763 409 P CB 0.270 31.770 31.700 -0.333 0.000 0.816 410 M N 2.218 121.777 119.600 -0.068 0.000 2.603 410 M HA 0.660 5.106 4.480 -0.057 0.000 0.275 410 M C -1.335 174.945 176.300 -0.034 0.000 1.226 410 M CA -1.220 54.050 55.300 -0.051 0.000 0.870 410 M CB 2.323 34.935 32.600 0.019 0.000 1.716 410 M HN 0.077 nan 8.290 nan 0.000 0.482 411 V N -0.320 119.573 119.914 -0.035 0.000 3.040 411 V HA 0.781 4.867 4.120 -0.057 0.000 0.312 411 V C -1.065 175.001 176.094 -0.047 0.000 1.115 411 V CA -0.783 61.517 62.300 -0.000 0.000 0.998 411 V CB 2.232 34.093 31.823 0.063 0.000 1.042 411 V HN 0.843 nan 8.190 nan 0.000 0.433 412 I N 2.327 122.851 120.570 -0.078 0.000 2.412 412 I HA 0.780 4.916 4.170 -0.057 0.000 0.296 412 I C 0.305 176.444 176.117 0.036 0.000 0.987 412 I CA 0.172 61.390 61.300 -0.138 0.000 1.180 412 I CB 1.327 39.022 38.000 -0.508 0.000 1.340 412 I HN 0.999 nan 8.210 nan 0.000 0.455 413 S N 2.363 118.098 115.700 0.058 0.000 2.840 413 S HA 0.557 4.993 4.470 -0.057 0.000 0.307 413 S C 0.448 175.163 174.600 0.193 0.000 1.180 413 S CA 0.159 58.463 58.200 0.174 0.000 0.846 413 S CB 1.661 64.966 63.200 0.174 0.000 1.233 413 S HN 0.669 nan 8.310 nan 0.000 0.548 414 S N 0.312 116.181 115.700 0.281 0.000 2.578 414 S HA 0.267 4.703 4.470 -0.057 0.000 0.228 414 S C 0.615 175.450 174.600 0.392 0.000 1.022 414 S CA 0.899 59.287 58.200 0.313 0.000 0.967 414 S CB -0.019 63.384 63.200 0.338 0.000 0.914 414 S HN 0.792 nan 8.310 nan 0.000 0.515 415 D N 2.066 122.711 120.400 0.409 0.000 4.493 415 D HA -0.200 4.406 4.640 -0.057 0.000 0.184 415 D C -0.994 175.640 176.300 0.557 0.000 0.799 415 D CA 2.262 56.611 54.000 0.581 0.000 1.795 415 D CB -1.536 39.634 40.800 0.617 0.000 1.062 415 D HN 0.435 nan 8.370 nan 0.000 0.445 416 D N 0.303 120.938 120.400 0.392 0.000 2.739 416 D HA 0.239 4.845 4.640 -0.057 0.000 0.335 416 D C -1.816 174.267 176.300 -0.362 0.000 1.216 416 D CA -0.714 53.334 54.000 0.080 0.000 0.808 416 D CB 1.457 42.327 40.800 0.116 0.000 1.121 416 D HN 0.243 nan 8.370 nan 0.000 0.499 417 P HA -0.167 nan 4.420 nan 0.000 0.216 417 P C 1.416 178.669 177.300 -0.080 0.000 1.150 417 P CA 0.851 63.953 63.100 0.003 0.000 0.837 417 P CB 0.476 32.268 31.700 0.153 0.000 0.786 418 A N -0.616 122.177 122.820 -0.046 0.000 1.978 418 A HA -0.162 4.124 4.320 -0.057 0.000 0.220 418 A C 2.224 179.778 177.584 -0.050 0.000 1.170 418 A CA 2.026 54.060 52.037 -0.005 0.000 0.636 418 A CB -1.408 17.622 19.000 0.050 0.000 0.810 418 A HN 0.113 nan 8.150 nan 0.000 0.448 419 M N -1.501 117.971 119.600 -0.215 0.000 2.476 419 M HA 0.063 4.508 4.480 -0.057 0.000 0.262 419 M C 0.618 176.966 176.300 0.079 0.000 1.079 419 M CA 1.016 56.236 55.300 -0.134 0.000 1.104 419 M CB -0.128 32.408 32.600 -0.106 0.000 1.409 419 M HN 0.452 nan 8.290 nan 0.000 0.467 420 F N -1.297 118.794 119.950 0.235 0.000 2.695 420 F HA 0.488 4.987 4.527 -0.047 0.000 0.303 420 F C 1.719 177.767 175.800 0.413 0.000 1.091 420 F CA -0.259 57.972 58.000 0.384 0.000 1.300 420 F CB -0.867 38.292 39.000 0.264 0.000 1.071 420 F HN 0.196 nan 8.300 nan 0.000 0.578 421 G N 0.393 109.388 108.800 0.324 0.000 2.136 421 G HA2 -0.052 3.874 3.960 -0.057 0.000 0.242 421 G HA3 -0.052 3.874 3.960 -0.057 0.000 0.242 421 G C 0.370 175.371 174.900 0.169 0.000 0.989 421 G CA 0.045 45.266 45.100 0.201 0.000 0.682 421 G HN 0.701 nan 8.290 nan 0.000 0.522 422 A N -0.646 122.271 122.820 0.162 0.000 2.247 422 A HA 0.947 5.232 4.320 -0.057 0.000 0.313 422 A C 0.314 177.921 177.584 0.039 0.000 1.109 422 A CA 0.311 52.288 52.037 -0.099 0.000 0.890 422 A CB 1.221 20.158 19.000 -0.105 0.000 1.239 422 A HN 0.954 nan 8.150 nan 0.000 0.506 423 K N -1.069 119.439 120.400 0.179 0.000 2.550 423 K HA 0.498 4.784 4.320 -0.057 0.000 0.252 423 K C 0.337 176.945 176.600 0.012 0.000 0.943 423 K CA 0.217 56.573 56.287 0.116 0.000 0.806 423 K CB 1.286 33.892 32.500 0.177 0.000 1.289 423 K HN 2.127 nan 8.250 nan 0.000 0.435 424 G N 2.327 110.840 108.800 -0.479 0.000 2.596 424 G HA2 -0.316 3.609 3.960 -0.057 0.000 0.295 424 G HA3 -0.316 3.609 3.960 -0.057 0.000 0.295 424 G C -0.071 174.673 174.900 -0.259 0.000 1.240 424 G CA 0.340 44.845 45.100 -0.992 0.000 0.985 424 G HN 0.458 nan 8.290 nan 0.000 0.555 425 L N 0.531 121.731 121.223 -0.039 0.000 2.749 425 L HA 0.341 4.647 4.340 -0.057 0.000 0.242 425 L C 2.840 179.883 176.870 0.288 0.000 1.103 425 L CA 1.919 56.898 54.840 0.232 0.000 0.906 425 L CB 0.082 42.320 42.059 0.299 0.000 1.228 425 L HN 0.555 nan 8.230 nan 0.000 0.517 426 S N -0.722 115.047 115.700 0.116 0.000 2.383 426 S HA -0.214 4.222 4.470 -0.057 0.000 0.229 426 S C 1.870 176.676 174.600 0.344 0.000 1.030 426 S CA 1.576 59.815 58.200 0.065 0.000 1.002 426 S CB -0.362 62.654 63.200 -0.307 0.000 0.829 426 S HN 0.416 nan 8.310 nan 0.000 0.467 427 Y N 1.955 122.534 120.300 0.465 0.000 2.200 427 Y HA -0.098 4.416 4.550 -0.060 0.000 0.290 427 Y C 2.502 178.583 175.900 0.302 0.000 1.137 427 Y CA 0.990 59.339 58.100 0.415 0.000 1.163 427 Y CB -0.412 38.187 38.460 0.231 0.000 0.988 427 Y HN 0.242 nan 8.280 nan 0.000 0.518 428 D N -0.487 120.142 120.400 0.382 0.000 2.117 428 D HA -0.175 4.431 4.640 -0.057 0.000 0.197 428 D C 1.916 178.360 176.300 0.240 0.000 0.987 428 D CA 1.347 55.487 54.000 0.233 0.000 0.829 428 D CB -0.347 40.562 40.800 0.183 0.000 0.961 428 D HN 0.276 nan 8.370 nan 0.000 0.460 429 F N 0.386 120.448 119.950 0.187 0.000 2.171 429 F HA -0.196 4.300 4.527 -0.050 0.000 0.300 429 F C 2.330 178.280 175.800 0.250 0.000 1.090 429 F CA 0.864 58.964 58.000 0.168 0.000 1.293 429 F CB -0.597 38.463 39.000 0.101 0.000 1.013 429 F HN 0.006 nan 8.300 nan 0.000 0.486 430 Y N 1.166 121.695 120.300 0.381 0.000 2.181 430 Y HA -0.213 4.303 4.550 -0.057 0.000 0.288 430 Y C 2.322 178.367 175.900 0.243 0.000 1.146 430 Y CA 1.726 60.042 58.100 0.359 0.000 1.164 430 Y CB -0.377 38.325 38.460 0.403 0.000 0.982 430 Y HN -0.024 nan 8.280 nan 0.000 0.515 431 E N -0.188 120.212 120.200 0.333 0.000 2.085 431 E HA -0.180 4.136 4.350 -0.057 0.000 0.194 431 E C 2.436 179.031 176.600 -0.009 0.000 0.994 431 E CA 1.578 58.050 56.400 0.119 0.000 0.801 431 E CB -0.703 29.058 29.700 0.102 0.000 0.743 431 E HN 0.444 nan 8.360 nan 0.000 0.453 432 V N 1.146 121.062 119.914 0.002 0.000 2.261 432 V HA -0.226 3.860 4.120 -0.057 0.000 0.246 432 V C 2.183 178.297 176.094 0.035 0.000 1.047 432 V CA 1.759 64.033 62.300 -0.043 0.000 1.015 432 V CB -0.577 31.168 31.823 -0.129 0.000 0.642 432 V HN 0.129 nan 8.190 nan 0.000 0.446 433 F N -0.305 119.611 119.950 -0.057 0.000 2.186 433 F HA -0.144 4.349 4.527 -0.055 0.000 0.299 433 F C 2.247 178.009 175.800 -0.064 0.000 1.090 433 F CA 1.694 59.681 58.000 -0.021 0.000 1.307 433 F CB -0.065 38.971 39.000 0.059 0.000 1.019 433 F HN 0.036 nan 8.300 nan 0.000 0.489 434 M N -1.033 118.427 119.600 -0.233 0.000 2.429 434 M HA 0.201 4.646 4.480 -0.057 0.000 0.265 434 M C 2.402 178.669 176.300 -0.056 0.000 1.120 434 M CA 1.304 56.424 55.300 -0.300 0.000 1.173 434 M CB -1.658 30.582 32.600 -0.600 0.000 1.343 434 M HN 0.210 nan 8.290 nan 0.000 0.464 435 G N -0.130 108.621 108.800 -0.082 0.000 2.490 435 G HA2 0.096 4.022 3.960 -0.057 0.000 0.211 435 G HA3 0.096 4.022 3.960 -0.057 0.000 0.211 435 G C 1.580 176.510 174.900 0.051 0.000 1.159 435 G CA 0.006 45.136 45.100 0.050 0.000 0.819 435 G HN 0.330 nan 8.290 nan 0.000 0.539 436 I N 0.870 121.432 120.570 -0.013 0.000 2.585 436 I HA 0.124 4.259 4.170 -0.057 0.000 0.254 436 I C 2.755 178.858 176.117 -0.024 0.000 1.129 436 I CA 0.845 62.132 61.300 -0.021 0.000 1.455 436 I CB 0.047 37.989 38.000 -0.097 0.000 1.111 436 I HN 0.208 nan 8.210 nan 0.000 0.433 437 G N 0.503 109.280 108.800 -0.039 0.000 2.813 437 G HA2 0.358 4.284 3.960 -0.057 0.000 0.209 437 G HA3 0.358 4.284 3.960 -0.057 0.000 0.209 437 G C 0.931 175.794 174.900 -0.061 0.000 1.150 437 G CA 0.511 45.589 45.100 -0.037 0.000 0.785 437 G HN 0.562 nan 8.290 nan 0.000 0.535 438 G N -0.330 108.429 108.800 -0.068 0.000 2.750 438 G HA2 -0.294 3.632 3.960 -0.057 0.000 0.228 438 G HA3 -0.294 3.632 3.960 -0.057 0.000 0.228 438 G C 0.862 175.682 174.900 -0.134 0.000 1.367 438 G CA 0.176 45.230 45.100 -0.077 0.000 0.871 438 G HN 0.408 nan 8.290 nan 0.000 0.560 439 M N -0.412 119.118 119.600 -0.117 0.000 2.296 439 M HA 0.061 4.507 4.480 -0.057 0.000 0.265 439 M C 2.201 178.430 176.300 -0.118 0.000 1.064 439 M CA 2.176 57.398 55.300 -0.129 0.000 1.109 439 M CB -0.254 32.286 32.600 -0.100 0.000 1.396 439 M HN 0.534 nan 8.290 nan 0.000 0.430 440 K N 0.205 120.555 120.400 -0.084 0.000 2.393 440 K HA 0.221 4.507 4.320 -0.057 0.000 0.193 440 K C 0.366 176.952 176.600 -0.023 0.000 1.026 440 K CA 0.004 56.265 56.287 -0.043 0.000 1.064 440 K CB 0.131 32.618 32.500 -0.021 0.000 0.833 440 K HN 0.293 nan 8.250 nan 0.000 0.521 441 A N 3.284 126.062 122.820 -0.070 0.000 2.546 441 A HA 0.015 4.300 4.320 -0.057 0.000 0.243 441 A C 0.000 177.650 177.584 0.110 0.000 1.063 441 A CA 0.163 52.200 52.037 0.000 0.000 0.757 441 A CB -0.026 18.935 19.000 -0.065 0.000 0.991 441 A HN 0.345 nan 8.150 nan 0.000 0.503 442 D N 1.244 121.851 120.400 0.345 0.000 2.801 442 D HA 0.235 4.840 4.640 -0.057 0.000 0.277 442 D C 0.686 177.258 176.300 0.454 0.000 1.125 442 D CA -0.737 53.515 54.000 0.420 0.000 1.102 442 D CB -0.011 40.921 40.800 0.220 0.000 1.400 442 D HN 0.222 nan 8.370 nan 0.000 0.601 443 L N 0.258 121.676 121.223 0.325 0.000 2.129 443 L HA -0.055 4.251 4.340 -0.057 0.000 0.212 443 L C 2.377 179.436 176.870 0.316 0.000 1.087 443 L CA 1.800 56.823 54.840 0.304 0.000 0.757 443 L CB -0.461 41.763 42.059 0.276 0.000 0.896 443 L HN 0.388 nan 8.230 nan 0.000 0.434 444 R N -1.599 119.047 120.500 0.243 0.000 2.096 444 R HA -0.120 4.185 4.340 -0.057 0.000 0.235 444 R C 2.040 178.436 176.300 0.160 0.000 1.127 444 R CA 1.734 57.943 56.100 0.180 0.000 0.968 444 R CB -0.801 29.580 30.300 0.135 0.000 0.861 444 R HN 0.406 nan 8.270 nan 0.000 0.440 445 T N 1.807 116.480 114.554 0.198 0.000 2.635 445 T HA -0.155 4.161 4.350 -0.057 0.000 0.267 445 T C 1.901 176.717 174.700 0.194 0.000 1.040 445 T CA 1.330 63.547 62.100 0.195 0.000 1.156 445 T CB -0.255 68.776 68.868 0.271 0.000 0.863 445 T HN 0.130 nan 8.240 nan 0.000 0.430 446 L N 0.511 121.878 121.223 0.240 0.000 2.017 446 L HA -0.091 4.215 4.340 -0.057 0.000 0.208 446 L C 2.761 179.763 176.870 0.221 0.000 1.073 446 L CA 1.421 56.416 54.840 0.259 0.000 0.745 446 L CB -0.508 41.672 42.059 0.201 0.000 0.894 446 L HN 0.206 nan 8.230 nan 0.000 0.432 447 K N -0.067 120.422 120.400 0.147 0.000 2.057 447 K HA -0.270 4.015 4.320 -0.057 0.000 0.207 447 K C 2.254 178.757 176.600 -0.162 0.000 1.049 447 K CA 1.612 57.791 56.287 -0.181 0.000 0.931 447 K CB 0.022 32.375 32.500 -0.245 0.000 0.714 447 K HN 0.073 nan 8.250 nan 0.000 0.440 448 Q N 0.973 120.742 119.800 -0.052 0.000 2.084 448 Q HA -0.106 4.200 4.340 -0.057 0.000 0.202 448 Q C 1.942 177.906 176.000 -0.059 0.000 0.978 448 Q CA 1.576 57.340 55.803 -0.065 0.000 0.844 448 Q CB -0.188 28.550 28.738 0.001 0.000 0.898 448 Q HN 0.373 nan 8.270 nan 0.000 0.426 449 L N -0.437 120.799 121.223 0.021 0.000 2.083 449 L HA -0.176 4.130 4.340 -0.057 0.000 0.209 449 L C 2.368 179.265 176.870 0.045 0.000 1.083 449 L CA 1.085 55.954 54.840 0.049 0.000 0.752 449 L CB -0.721 41.378 42.059 0.066 0.000 0.899 449 L HN 0.313 nan 8.230 nan 0.000 0.433 450 A N -0.142 122.681 122.820 0.004 0.000 1.873 450 A HA -0.212 4.073 4.320 -0.057 0.000 0.215 450 A C 2.305 179.528 177.584 -0.601 0.000 1.186 450 A CA 1.660 53.577 52.037 -0.200 0.000 0.616 450 A CB -0.456 18.467 19.000 -0.129 0.000 0.823 450 A HN 0.317 nan 8.150 nan 0.000 0.442 451 M N -0.380 118.800 119.600 -0.699 0.000 2.117 451 M HA -0.170 4.275 4.480 -0.057 0.000 0.262 451 M C 1.844 177.853 176.300 -0.485 0.000 1.065 451 M CA 1.493 56.339 55.300 -0.757 0.000 1.114 451 M CB -0.668 31.556 32.600 -0.627 0.000 1.361 451 M HN 0.368 nan 8.290 nan 0.000 0.408 452 N N 0.698 119.236 118.700 -0.271 0.000 2.137 452 N HA -0.155 4.551 4.740 -0.057 0.000 0.190 452 N C 1.856 177.343 175.510 -0.039 0.000 1.017 452 N CA 2.010 55.002 53.050 -0.097 0.000 0.859 452 N CB -0.619 37.955 38.487 0.144 0.000 1.002 452 N HN 0.453 nan 8.380 nan 0.000 0.428 453 S N -0.225 115.422 115.700 -0.090 0.000 2.447 453 S HA 0.022 4.458 4.470 -0.057 0.000 0.233 453 S C 1.948 176.464 174.600 -0.140 0.000 1.006 453 S CA 0.458 58.640 58.200 -0.031 0.000 0.957 453 S CB -0.366 62.841 63.200 0.012 0.000 0.773 453 S HN 0.283 nan 8.310 nan 0.000 0.507 454 I N 1.347 121.673 120.570 -0.408 0.000 2.339 454 I HA -0.009 4.127 4.170 -0.057 0.000 0.245 454 I C 2.720 178.627 176.117 -0.349 0.000 1.096 454 I CA 1.039 62.019 61.300 -0.535 0.000 1.408 454 I CB -0.295 37.145 38.000 -0.934 0.000 1.092 454 I HN 0.276 nan 8.210 nan 0.000 0.423 455 K N 0.952 121.102 120.400 -0.417 0.000 2.063 455 K HA -0.216 4.070 4.320 -0.057 0.000 0.208 455 K C 1.617 177.947 176.600 -0.450 0.000 1.048 455 K CA 1.932 57.916 56.287 -0.505 0.000 0.928 455 K CB -0.083 31.971 32.500 -0.742 0.000 0.713 455 K HN 0.265 nan 8.250 nan 0.000 0.442 456 Y N 0.872 121.126 120.300 -0.077 0.000 2.457 456 Y HA 0.121 4.638 4.550 -0.054 0.000 0.263 456 Y C 0.959 176.886 175.900 0.044 0.000 1.164 456 Y CA -0.155 57.937 58.100 -0.014 0.000 1.274 456 Y CB 0.097 38.554 38.460 -0.005 0.000 1.097 456 Y HN 0.047 nan 8.280 nan 0.000 0.523 457 S N -0.376 115.402 115.700 0.130 0.000 2.596 457 S HA 0.006 4.442 4.470 -0.057 0.000 0.260 457 S C 1.346 176.026 174.600 0.134 0.000 1.336 457 S CA 0.147 58.447 58.200 0.168 0.000 0.993 457 S CB 0.887 64.171 63.200 0.141 0.000 0.923 457 S HN 0.394 nan 8.310 nan 0.000 0.567 458 T N -0.971 113.677 114.554 0.157 0.000 3.163 458 T HA 0.305 4.621 4.350 -0.057 0.000 0.252 458 T C 0.515 175.253 174.700 0.064 0.000 1.056 458 T CA -0.460 61.722 62.100 0.138 0.000 0.947 458 T CB -0.821 68.154 68.868 0.179 0.000 1.016 458 T HN 0.489 nan 8.240 nan 0.000 0.554 459 L N 1.531 122.749 121.223 -0.008 0.000 2.483 459 L HA 0.303 4.609 4.340 -0.057 0.000 0.275 459 L C 0.892 177.737 176.870 -0.042 0.000 1.220 459 L CA -0.762 54.035 54.840 -0.071 0.000 0.833 459 L CB 0.292 42.235 42.059 -0.192 0.000 1.102 459 L HN 0.182 nan 8.230 nan 0.000 0.490 460 L N 2.014 123.213 121.223 -0.039 0.000 2.506 460 L HA -0.047 4.259 4.340 -0.057 0.000 0.281 460 L C 1.581 178.425 176.870 -0.044 0.000 1.228 460 L CA -0.234 54.587 54.840 -0.032 0.000 0.850 460 L CB 0.243 42.286 42.059 -0.027 0.000 1.110 460 L HN 0.684 nan 8.230 nan 0.000 0.496 461 E N 1.015 121.189 120.200 -0.042 0.000 2.160 461 E HA -0.187 4.129 4.350 -0.057 0.000 0.195 461 E C 2.119 178.692 176.600 -0.045 0.000 0.991 461 E CA 1.641 58.010 56.400 -0.052 0.000 0.810 461 E CB -0.113 29.557 29.700 -0.050 0.000 0.742 461 E HN 0.819 nan 8.360 nan 0.000 0.466 462 S N 0.471 116.151 115.700 -0.035 0.000 2.406 462 S HA -0.112 4.324 4.470 -0.057 0.000 0.228 462 S C 1.826 176.411 174.600 -0.025 0.000 1.020 462 S CA 0.953 59.137 58.200 -0.027 0.000 0.965 462 S CB -0.137 63.050 63.200 -0.021 0.000 0.798 462 S HN 0.223 nan 8.310 nan 0.000 0.488 463 E N 1.341 121.520 120.200 -0.035 0.000 2.152 463 E HA -0.004 4.312 4.350 -0.057 0.000 0.192 463 E C 2.147 178.738 176.600 -0.015 0.000 0.983 463 E CA 0.868 57.241 56.400 -0.044 0.000 0.818 463 E CB -0.059 29.593 29.700 -0.080 0.000 0.758 463 E HN 0.581 nan 8.360 nan 0.000 0.467 464 K N 0.676 121.060 120.400 -0.027 0.000 2.057 464 K HA -0.093 4.193 4.320 -0.057 0.000 0.207 464 K C 1.866 178.459 176.600 -0.011 0.000 1.049 464 K CA 1.042 57.316 56.287 -0.023 0.000 0.931 464 K CB -0.034 32.408 32.500 -0.096 0.000 0.714 464 K HN 0.040 nan 8.250 nan 0.000 0.440 465 N N 0.435 119.123 118.700 -0.019 0.000 2.069 465 N HA -0.128 4.577 4.740 -0.057 0.000 0.191 465 N C 1.815 177.347 175.510 0.038 0.000 1.031 465 N CA 1.672 54.718 53.050 -0.007 0.000 0.852 465 N CB -0.686 37.793 38.487 -0.014 0.000 1.018 465 N HN 0.149 nan 8.380 nan 0.000 0.423 466 T N 1.597 116.178 114.554 0.046 0.000 2.684 466 T HA -0.117 4.199 4.350 -0.057 0.000 0.267 466 T C 1.637 176.428 174.700 0.151 0.000 1.036 466 T CA 0.661 62.801 62.100 0.068 0.000 1.148 466 T CB -0.431 68.454 68.868 0.029 0.000 0.863 466 T HN 0.107 nan 8.240 nan 0.000 0.436 467 F N 1.779 121.698 119.950 -0.053 0.000 2.065 467 F HA -0.102 4.391 4.527 -0.057 0.000 0.298 467 F C 2.304 178.122 175.800 0.031 0.000 1.112 467 F CA 1.178 59.149 58.000 -0.048 0.000 1.212 467 F CB -0.989 37.920 39.000 -0.151 0.000 0.975 467 F HN 0.060 nan 8.300 nan 0.000 0.476 468 M N 0.777 120.464 119.600 0.144 0.000 2.108 468 M HA -0.225 4.221 4.480 -0.057 0.000 0.261 468 M C 2.061 178.495 176.300 0.222 0.000 1.066 468 M CA 1.833 57.178 55.300 0.074 0.000 1.107 468 M CB -0.702 31.875 32.600 -0.038 0.000 1.356 468 M HN 0.239 nan 8.290 nan 0.000 0.406 469 E N -0.459 119.840 120.200 0.165 0.000 2.077 469 E HA -0.188 4.128 4.350 -0.057 0.000 0.193 469 E C 2.016 178.717 176.600 0.169 0.000 0.989 469 E CA 1.723 58.208 56.400 0.143 0.000 0.800 469 E CB -0.286 29.469 29.700 0.092 0.000 0.746 469 E HN 0.558 nan 8.360 nan 0.000 0.452 470 I N -0.193 120.506 120.570 0.215 0.000 2.179 470 I HA -0.246 3.890 4.170 -0.057 0.000 0.242 470 I C 2.317 178.594 176.117 0.266 0.000 1.088 470 I CA 1.170 62.601 61.300 0.219 0.000 1.357 470 I CB -0.296 37.841 38.000 0.228 0.000 1.051 470 I HN 0.315 nan 8.210 nan 0.000 0.409 471 W N 2.430 123.829 121.300 0.164 0.000 2.388 471 W HA -0.259 4.367 4.660 -0.057 0.000 0.294 471 W C 2.498 179.088 176.519 0.119 0.000 1.212 471 W CA 1.582 58.999 57.345 0.120 0.000 1.271 471 W CB -0.009 29.454 29.460 0.005 0.000 1.126 471 W HN -0.134 nan 8.180 nan 0.000 0.535 472 K N 1.162 121.633 120.400 0.117 0.000 2.063 472 K HA -0.189 4.097 4.320 -0.057 0.000 0.208 472 K C 1.982 178.521 176.600 -0.102 0.000 1.048 472 K CA 1.919 58.142 56.287 -0.106 0.000 0.928 472 K CB -0.462 32.101 32.500 0.105 0.000 0.713 472 K HN 0.067 nan 8.250 nan 0.000 0.442 473 K N -0.150 120.235 120.400 -0.024 0.000 2.057 473 K HA -0.078 4.208 4.320 -0.057 0.000 0.207 473 K C 2.267 178.830 176.600 -0.062 0.000 1.049 473 K CA 1.317 57.592 56.287 -0.020 0.000 0.931 473 K CB -0.088 32.422 32.500 0.016 0.000 0.714 473 K HN 0.133 nan 8.250 nan 0.000 0.440 474 R N -0.140 120.303 120.500 -0.094 0.000 2.115 474 R HA -0.130 4.175 4.340 -0.057 0.000 0.230 474 R C 2.113 178.307 176.300 -0.177 0.000 1.111 474 R CA 1.053 57.082 56.100 -0.118 0.000 0.976 474 R CB -0.192 30.055 30.300 -0.089 0.000 0.870 474 R HN 0.473 nan 8.270 nan 0.000 0.445 475 W N 2.337 123.286 121.300 -0.586 0.000 2.381 475 W HA -0.193 4.432 4.660 -0.059 0.000 0.301 475 W C 0.669 177.068 176.519 -0.200 0.000 1.205 475 W CA 1.342 58.354 57.345 -0.555 0.000 1.285 475 W CB -0.072 28.703 29.460 -1.141 0.000 1.133 475 W HN 0.083 nan 8.180 nan 0.000 0.521 476 D N 0.651 120.984 120.400 -0.111 0.000 2.117 476 D HA -0.220 4.386 4.640 -0.057 0.000 0.197 476 D C 1.905 178.104 176.300 -0.168 0.000 0.987 476 D CA 2.099 56.022 54.000 -0.127 0.000 0.829 476 D CB -0.386 40.392 40.800 -0.038 0.000 0.961 476 D HN 0.191 nan 8.370 nan 0.000 0.460 477 K N 0.426 120.752 120.400 -0.124 0.000 2.097 477 K HA -0.147 4.139 4.320 -0.057 0.000 0.205 477 K C 1.980 178.501 176.600 -0.132 0.000 1.050 477 K CA 0.763 56.984 56.287 -0.109 0.000 0.938 477 K CB -0.606 31.854 32.500 -0.067 0.000 0.718 477 K HN 0.102 nan 8.250 nan 0.000 0.442 478 F N 1.136 120.889 119.950 -0.328 0.000 2.075 478 F HA -0.103 4.390 4.527 -0.058 0.000 0.297 478 F C 1.659 177.200 175.800 -0.431 0.000 1.113 478 F CA 1.298 59.066 58.000 -0.386 0.000 1.218 478 F CB -0.257 38.449 39.000 -0.490 0.000 0.984 478 F HN -0.047 nan 8.300 nan 0.000 0.472 479 I N 1.278 121.374 120.570 -0.789 0.000 2.163 479 I HA -0.314 3.822 4.170 -0.057 0.000 0.243 479 I C 2.809 178.630 176.117 -0.494 0.000 1.085 479 I CA 1.578 62.412 61.300 -0.778 0.000 1.347 479 I CB -2.127 35.518 38.000 -0.592 0.000 1.044 479 I HN 0.319 nan 8.210 nan 0.000 0.408 480 A N 0.760 123.379 122.820 -0.335 0.000 1.873 480 A HA -0.254 4.031 4.320 -0.057 0.000 0.218 480 A C 2.020 179.462 177.584 -0.236 0.000 1.193 480 A CA 2.231 54.131 52.037 -0.229 0.000 0.629 480 A CB -0.765 18.141 19.000 -0.157 0.000 0.826 480 A HN 0.393 nan 8.150 nan 0.000 0.447 481 D N -0.354 119.890 120.400 -0.260 0.000 2.104 481 D HA -0.123 4.483 4.640 -0.057 0.000 0.194 481 D C 2.089 178.226 176.300 -0.273 0.000 0.994 481 D CA 1.627 55.490 54.000 -0.230 0.000 0.830 481 D CB -0.571 40.112 40.800 -0.195 0.000 0.959 481 D HN 0.229 nan 8.370 nan 0.000 0.452 482 V N 1.349 121.000 119.914 -0.438 0.000 2.358 482 V HA -0.201 3.885 4.120 -0.057 0.000 0.246 482 V C 2.533 178.464 176.094 -0.271 0.000 1.047 482 V CA 1.709 63.765 62.300 -0.407 0.000 1.035 482 V CB -0.803 30.623 31.823 -0.663 0.000 0.658 482 V HN 0.184 nan 8.190 nan 0.000 0.452 483 A N -0.485 122.172 122.820 -0.273 0.000 1.940 483 A HA -0.093 4.193 4.320 -0.057 0.000 0.219 483 A C 1.508 179.013 177.584 -0.132 0.000 1.176 483 A CA 2.066 53.995 52.037 -0.180 0.000 0.631 483 A CB -0.440 18.457 19.000 -0.171 0.000 0.814 483 A HN 0.578 nan 8.150 nan 0.000 0.446 484 T N 0.000 114.471 114.554 -0.138 0.000 3.816 484 T HA 0.000 4.316 4.350 -0.057 0.000 0.228 484 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 484 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 484 T HN 0.000 nan 8.240 nan 0.000 0.658