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 2wya_1_B DATA FIRST_RESID 49 DATA SEQUENCE SMPKDVGILA LEVYFPAQYV DQTDLEKYNN VEAGKYTVGL GQTRMGFCSV DATA SEQUENCE QEDINSLCLT VVQRLMERIQ LPWDSVGRLE VGTETIIDKS KAVKTVLMEL DATA SEQUENCE FQDSGNTDIE GIDTTNACYG GTASLFNAAN WMESSSWDGR YAMVVCGDIA DATA SEQUENCE VYPSGNARPT GGAGAVAMLI GPKAPLALER GLRGTHMENV YDFYKPNLAS DATA SEQUENCE EYPIVDGKLS IQCYLRALDR CYTSYRKKIQ NQWKQAGSDR PFTLDDLQYM DATA SEQUENCE IFHTPFCKMV QKSLARLMFN DFLSASSDTQ TSLYKGLEAF GGLKLEDTYT DATA SEQUENCE NKDLDKALLK ASQDMFDKKT KASLYLSTHN GNMYTSSLYG CLASLLSHHS DATA SEQUENCE AQELAGSRIG AFSYGSGLAA SFFSFRVSQD AAPGSPLDKL VSSTSDLPKR DATA SEQUENCE LASRKCVSPE EFTEIMNQRE QFYHKVNFSP PGDTNSLFPG TWYLERVDEQ DATA SEQUENCE HRRKYARRPV 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.618 174.600 0.030 0.000 1.055 49 S CA 0.000 58.213 58.200 0.021 0.000 1.107 49 S CB 0.000 63.217 63.200 0.029 0.000 0.593 50 M N 4.708 124.308 119.600 0.001 0.000 2.239 50 M HA 0.341 4.821 4.480 0.000 0.000 0.348 50 M C -1.944 174.329 176.300 -0.045 0.000 1.239 50 M CA -0.771 54.510 55.300 -0.032 0.000 1.114 50 M CB 0.440 33.007 32.600 -0.056 0.000 1.641 50 M HN 0.454 nan 8.290 nan 0.000 0.453 51 P HA 0.201 nan 4.420 nan 0.000 0.269 51 P C -1.111 176.122 177.300 -0.111 0.000 1.209 51 P CA 0.029 63.053 63.100 -0.127 0.000 0.776 51 P CB 0.182 31.622 31.700 -0.434 0.000 0.876 52 K N 0.789 121.160 120.400 -0.048 0.000 2.118 52 K HA 0.268 4.588 4.320 0.000 0.000 0.267 52 K C 0.407 176.998 176.600 -0.015 0.000 0.991 52 K CA -0.368 55.905 56.287 -0.023 0.000 0.916 52 K CB -0.440 32.064 32.500 0.007 0.000 1.041 52 K HN 0.581 nan 8.250 nan 0.000 0.455 53 D N -0.020 120.382 120.400 0.003 0.000 2.689 53 D HA -0.127 4.513 4.640 0.000 0.000 0.237 53 D C -0.187 176.131 176.300 0.030 0.000 1.148 53 D CA 0.871 54.891 54.000 0.034 0.000 0.656 53 D CB -1.842 38.989 40.800 0.052 0.000 1.050 53 D HN 0.412 nan 8.370 nan 0.000 0.426 54 V N -0.335 119.572 119.914 -0.011 0.000 2.599 54 V HA 0.487 4.607 4.120 0.000 0.000 0.300 54 V C 1.540 177.676 176.094 0.070 0.000 1.034 54 V CA 1.375 63.663 62.300 -0.020 0.000 1.115 54 V CB 1.220 32.984 31.823 -0.098 0.000 0.934 54 V HN 0.565 nan 8.190 nan 0.000 0.485 55 G N 4.366 113.229 108.800 0.104 0.000 2.335 55 G HA2 0.334 4.294 3.960 0.000 0.000 0.291 55 G HA3 0.334 4.294 3.960 0.000 0.000 0.291 55 G C -1.270 173.722 174.900 0.152 0.000 1.261 55 G CA -1.027 44.184 45.100 0.186 0.000 0.871 55 G HN 0.535 nan 8.290 nan 0.000 0.491 56 I N 1.769 122.428 120.570 0.148 0.000 2.352 56 I HA 0.267 4.437 4.170 0.000 0.000 0.290 56 I C 1.017 177.149 176.117 0.025 0.000 1.036 56 I CA -0.186 61.151 61.300 0.062 0.000 1.336 56 I CB 1.168 39.168 38.000 -0.001 0.000 1.407 56 I HN 0.347 nan 8.210 nan 0.000 0.497 57 L N 6.179 127.407 121.223 0.009 0.000 2.357 57 L HA 0.402 4.742 4.340 0.000 0.000 0.211 57 L C 0.781 177.624 176.870 -0.046 0.000 1.075 57 L CA 0.260 55.093 54.840 -0.012 0.000 0.830 57 L CB 0.099 42.140 42.059 -0.029 0.000 0.996 57 L HN 0.720 nan 8.230 nan 0.000 0.467 58 A N 0.050 122.834 122.820 -0.060 0.000 2.594 58 A HA 0.710 5.030 4.320 0.000 0.000 0.295 58 A C -1.762 175.792 177.584 -0.049 0.000 1.071 58 A CA -0.318 51.681 52.037 -0.063 0.000 0.685 58 A CB 1.872 20.817 19.000 -0.093 0.000 1.285 58 A HN -0.005 nan 8.150 nan 0.000 0.405 59 L N 0.659 121.860 121.223 -0.036 0.000 2.464 59 L HA 0.821 5.161 4.340 0.000 0.000 0.266 59 L C -1.162 175.704 176.870 -0.007 0.000 0.965 59 L CA -0.339 54.491 54.840 -0.017 0.000 0.833 59 L CB 2.086 44.142 42.059 -0.005 0.000 1.296 59 L HN 0.849 nan 8.230 nan 0.000 0.405 60 E N 2.897 123.100 120.200 0.005 0.000 2.248 60 E HA 0.671 5.021 4.350 0.000 0.000 0.267 60 E C -1.783 174.844 176.600 0.046 0.000 0.877 60 E CA -0.478 55.929 56.400 0.012 0.000 0.759 60 E CB 2.341 32.041 29.700 -0.001 0.000 1.182 60 E HN 0.359 nan 8.360 nan 0.000 0.418 61 V N 4.139 124.083 119.914 0.051 0.000 2.628 61 V HA 0.480 4.601 4.120 0.000 0.000 0.306 61 V C -1.153 174.958 176.094 0.029 0.000 1.045 61 V CA -0.923 61.433 62.300 0.093 0.000 0.905 61 V CB 1.429 33.347 31.823 0.158 0.000 0.997 61 V HN 0.712 nan 8.190 nan 0.000 0.436 62 Y N 5.640 125.906 120.300 -0.058 0.000 2.425 62 Y HA 0.819 5.369 4.550 0.000 0.000 0.344 62 Y C -1.153 174.715 175.900 -0.053 0.000 0.969 62 Y CA -1.602 56.386 58.100 -0.187 0.000 1.052 62 Y CB 1.815 40.236 38.460 -0.065 0.000 1.215 62 Y HN 0.610 nan 8.280 nan 0.000 0.451 63 F N 5.023 124.434 119.950 -0.898 0.000 2.626 63 F HA 0.851 5.378 4.527 -0.000 0.000 0.311 63 F C -3.058 172.295 175.800 -0.745 0.000 1.088 63 F CA -3.152 54.468 58.000 -0.633 0.000 0.949 63 F CB 0.775 39.656 39.000 -0.199 0.000 1.322 63 F HN 0.231 nan 8.300 nan 0.000 0.461 64 P HA 0.207 nan 4.420 nan 0.000 0.273 64 P C -0.159 177.158 177.300 0.029 0.000 1.250 64 P CA -0.161 62.908 63.100 -0.052 0.000 0.793 64 P CB 1.098 32.774 31.700 -0.041 0.000 1.011 65 A N 0.281 122.933 122.820 -0.281 0.000 2.302 65 A HA 0.058 4.378 4.320 0.000 0.000 0.219 65 A C 0.835 178.221 177.584 -0.329 0.000 1.243 65 A CA 0.334 51.985 52.037 -0.644 0.000 0.856 65 A CB -0.551 17.722 19.000 -1.212 0.000 0.893 65 A HN 0.603 nan 8.150 nan 0.000 0.491 66 Q N -0.501 119.131 119.800 -0.281 0.000 2.416 66 Q HA 0.595 4.935 4.340 0.000 0.000 0.281 66 Q C -1.477 174.350 176.000 -0.288 0.000 1.067 66 Q CA -0.835 54.757 55.803 -0.352 0.000 0.809 66 Q CB 1.195 29.628 28.738 -0.508 0.000 1.418 66 Q HN 0.471 nan 8.270 nan 0.000 0.411 67 Y N -2.062 118.175 120.300 -0.105 0.000 2.615 67 Y HA 0.791 5.341 4.550 0.000 0.000 0.341 67 Y C -1.494 174.539 175.900 0.221 0.000 1.089 67 Y CA -1.386 56.753 58.100 0.066 0.000 1.049 67 Y CB 1.407 39.869 38.460 0.002 0.000 1.296 67 Y HN 0.479 nan 8.280 nan 0.000 0.470 68 V N 1.756 121.846 119.914 0.292 0.000 2.483 68 V HA 0.374 4.494 4.120 0.000 0.000 0.295 68 V C -0.925 175.254 176.094 0.141 0.000 1.035 68 V CA -0.451 61.849 62.300 -0.000 0.000 0.896 68 V CB 1.436 32.912 31.823 -0.578 0.000 0.986 68 V HN 0.954 nan 8.190 nan 0.000 0.447 69 D N 4.301 124.790 120.400 0.149 0.000 2.351 69 D HA 0.192 4.832 4.640 0.000 0.000 0.251 69 D C 0.963 177.296 176.300 0.056 0.000 1.137 69 D CA -0.108 53.984 54.000 0.153 0.000 0.879 69 D CB 1.332 42.233 40.800 0.168 0.000 1.181 69 D HN 0.568 nan 8.370 nan 0.000 0.448 70 Q N 2.019 121.844 119.800 0.042 0.000 2.119 70 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 70 Q C 1.815 177.891 176.000 0.127 0.000 0.972 70 Q CA 1.248 57.103 55.803 0.087 0.000 0.847 70 Q CB -0.241 28.537 28.738 0.066 0.000 0.903 70 Q HN 0.623 nan 8.270 nan 0.000 0.433 71 T N 1.812 116.406 114.554 0.065 0.000 2.746 71 T HA -0.132 4.218 4.350 0.000 0.000 0.267 71 T C 1.230 175.960 174.700 0.051 0.000 1.039 71 T CA 1.474 63.598 62.100 0.039 0.000 1.142 71 T CB -0.211 68.671 68.868 0.023 0.000 0.866 71 T HN 0.212 nan 8.240 nan 0.000 0.444 72 D N 0.904 121.342 120.400 0.064 0.000 2.123 72 D HA -0.049 4.591 4.640 0.000 0.000 0.196 72 D C 2.002 178.371 176.300 0.116 0.000 0.992 72 D CA 0.604 54.648 54.000 0.072 0.000 0.833 72 D CB -0.472 40.359 40.800 0.052 0.000 0.954 72 D HN 0.167 nan 8.370 nan 0.000 0.455 73 L N 1.305 122.606 121.223 0.130 0.000 2.083 73 L HA -0.132 4.208 4.340 0.000 0.000 0.209 73 L C 1.941 178.997 176.870 0.310 0.000 1.083 73 L CA 1.622 56.596 54.840 0.223 0.000 0.752 73 L CB -0.400 41.762 42.059 0.171 0.000 0.899 73 L HN -0.015 nan 8.230 nan 0.000 0.433 74 E N -0.555 119.745 120.200 0.166 0.000 2.058 74 E HA -0.275 4.075 4.350 0.000 0.000 0.194 74 E C 2.122 178.702 176.600 -0.034 0.000 0.997 74 E CA 1.738 58.060 56.400 -0.130 0.000 0.801 74 E CB -0.117 29.425 29.700 -0.263 0.000 0.746 74 E HN 0.505 nan 8.360 nan 0.000 0.450 75 K N -0.085 120.333 120.400 0.029 0.000 2.057 75 K HA -0.175 4.146 4.320 0.000 0.000 0.206 75 K C 2.144 178.793 176.600 0.081 0.000 1.050 75 K CA 1.173 57.481 56.287 0.035 0.000 0.935 75 K CB -0.283 32.245 32.500 0.047 0.000 0.715 75 K HN 0.147 nan 8.250 nan 0.000 0.439 76 Y N 2.406 122.724 120.300 0.029 0.000 2.165 76 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 76 Y C 1.441 177.369 175.900 0.047 0.000 1.155 76 Y CA 1.529 59.657 58.100 0.045 0.000 1.164 76 Y CB -0.081 38.423 38.460 0.073 0.000 0.978 76 Y HN 0.056 nan 8.280 nan 0.000 0.513 77 N N 0.837 119.589 118.700 0.087 0.000 2.461 77 N HA -0.077 4.663 4.740 0.000 0.000 0.188 77 N C -0.396 175.081 175.510 -0.055 0.000 1.134 77 N CA 0.788 53.846 53.050 0.012 0.000 0.878 77 N CB -0.558 38.045 38.487 0.193 0.000 0.972 77 N HN 0.425 nan 8.380 nan 0.000 0.456 78 N N -0.193 118.464 118.700 -0.071 0.000 2.738 78 N HA -0.172 4.568 4.740 0.000 0.000 0.249 78 N C -1.082 174.378 175.510 -0.084 0.000 1.047 78 N CA 0.198 53.201 53.050 -0.078 0.000 0.707 78 N CB -0.988 37.448 38.487 -0.085 0.000 0.937 78 N HN -0.023 nan 8.380 nan 0.000 0.545 79 V N 0.454 120.297 119.914 -0.119 0.000 2.994 79 V HA 0.534 4.654 4.120 0.000 0.000 0.318 79 V C 0.672 176.657 176.094 -0.182 0.000 1.085 79 V CA -0.122 62.078 62.300 -0.166 0.000 0.998 79 V CB 1.835 33.501 31.823 -0.262 0.000 1.063 79 V HN 0.354 nan 8.190 nan 0.000 0.447 80 E N 1.700 121.800 120.200 -0.168 0.000 2.414 80 E HA 0.494 4.844 4.350 0.000 0.000 0.263 80 E C 0.353 176.849 176.600 -0.172 0.000 1.000 80 E CA 0.089 56.405 56.400 -0.140 0.000 0.914 80 E CB 0.264 29.896 29.700 -0.113 0.000 0.948 80 E HN 1.488 nan 8.360 nan 0.000 0.444 81 A N 1.213 123.958 122.820 -0.125 0.000 2.546 81 A HA 0.499 4.819 4.320 0.000 0.000 0.243 81 A C 1.848 179.362 177.584 -0.117 0.000 1.063 81 A CA 1.049 53.017 52.037 -0.116 0.000 0.757 81 A CB -0.554 18.402 19.000 -0.073 0.000 0.991 81 A HN 2.402 nan 8.150 nan 0.000 0.503 82 G N 1.700 110.426 108.800 -0.124 0.000 2.195 82 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 82 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 82 G C 1.158 175.993 174.900 -0.109 0.000 0.984 82 G CA 0.929 45.973 45.100 -0.093 0.000 0.633 82 G HN 0.981 nan 8.290 nan 0.000 0.525 83 K N -0.627 119.656 120.400 -0.195 0.000 2.063 83 K HA -0.115 4.205 4.320 0.000 0.000 0.208 83 K C 2.041 178.626 176.600 -0.025 0.000 1.048 83 K CA 2.110 58.289 56.287 -0.180 0.000 0.928 83 K CB -0.226 32.082 32.500 -0.320 0.000 0.713 83 K HN 0.476 nan 8.250 nan 0.000 0.442 84 Y N 0.057 120.313 120.300 -0.074 0.000 2.301 84 Y HA -0.028 4.522 4.550 -0.000 0.000 0.295 84 Y C 2.725 178.579 175.900 -0.077 0.000 1.119 84 Y CA 1.242 59.289 58.100 -0.087 0.000 1.162 84 Y CB -1.081 37.334 38.460 -0.076 0.000 1.046 84 Y HN 0.241 nan 8.280 nan 0.000 0.538 85 T N -2.865 111.736 114.554 0.078 0.000 2.951 85 T HA -0.022 4.328 4.350 0.000 0.000 0.268 85 T C 1.718 176.416 174.700 -0.003 0.000 1.073 85 T CA 1.406 63.516 62.100 0.016 0.000 1.134 85 T CB -0.785 68.079 68.868 -0.007 0.000 0.884 85 T HN 0.080 nan 8.240 nan 0.000 0.479 86 V N 0.925 120.833 119.914 -0.008 0.000 2.743 86 V HA 0.335 4.455 4.120 0.000 0.000 0.237 86 V C 3.025 179.112 176.094 -0.012 0.000 1.113 86 V CA 0.884 63.174 62.300 -0.017 0.000 1.141 86 V CB -1.011 30.794 31.823 -0.031 0.000 0.873 86 V HN 0.543 nan 8.190 nan 0.000 0.486 87 G N 0.377 109.169 108.800 -0.013 0.000 2.446 87 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 87 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 87 G C 1.488 176.390 174.900 0.004 0.000 1.168 87 G CA 1.091 46.182 45.100 -0.016 0.000 0.771 87 G HN 0.444 nan 8.290 nan 0.000 0.551 88 L N -0.173 121.055 121.223 0.008 0.000 2.416 88 L HA 0.297 4.637 4.340 0.000 0.000 0.216 88 L C 1.991 178.942 176.870 0.135 0.000 1.098 88 L CA 0.461 55.312 54.840 0.020 0.000 0.840 88 L CB 0.034 42.008 42.059 -0.142 0.000 0.981 88 L HN 0.402 nan 8.230 nan 0.000 0.462 89 G N 0.288 109.121 108.800 0.055 0.000 2.160 89 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 89 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 89 G C 0.008 174.899 174.900 -0.016 0.000 1.022 89 G CA -0.200 44.915 45.100 0.024 0.000 0.741 89 G HN 0.261 nan 8.290 nan 0.000 0.508 90 Q N -0.672 119.115 119.800 -0.022 0.000 2.274 90 Q HA 0.686 5.026 4.340 0.000 0.000 0.260 90 Q C 0.929 176.857 176.000 -0.120 0.000 0.974 90 Q CA 0.047 55.801 55.803 -0.081 0.000 0.876 90 Q CB 1.757 30.459 28.738 -0.060 0.000 1.297 90 Q HN 0.221 nan 8.270 nan 0.000 0.446 91 T N 0.867 115.280 114.554 -0.235 0.000 3.085 91 T HA 0.271 4.621 4.350 0.000 0.000 0.241 91 T C 0.142 174.722 174.700 -0.200 0.000 0.988 91 T CA 0.309 62.255 62.100 -0.258 0.000 1.117 91 T CB 0.664 69.233 68.868 -0.498 0.000 0.978 91 T HN 0.292 nan 8.240 nan 0.000 0.454 92 R N 0.080 120.427 120.500 -0.255 0.000 2.698 92 R HA 0.640 4.980 4.340 0.000 0.000 0.275 92 R C -1.492 174.736 176.300 -0.120 0.000 1.001 92 R CA -0.520 55.473 56.100 -0.178 0.000 0.896 92 R CB 2.438 32.481 30.300 -0.429 0.000 1.218 92 R HN 0.145 nan 8.270 nan 0.000 0.462 93 M N 1.434 121.027 119.600 -0.012 0.000 2.134 93 M HA 0.441 4.921 4.480 0.000 0.000 0.310 93 M C -0.382 176.016 176.300 0.163 0.000 0.966 93 M CA -0.393 54.916 55.300 0.015 0.000 0.922 93 M CB 1.776 34.340 32.600 -0.060 0.000 1.537 93 M HN 0.798 nan 8.290 nan 0.000 0.424 94 G N 4.136 113.017 108.800 0.134 0.000 2.503 94 G HA2 0.534 4.494 3.960 0.000 0.000 0.257 94 G HA3 0.534 4.494 3.960 0.000 0.000 0.257 94 G C -1.113 173.958 174.900 0.285 0.000 1.214 94 G CA -0.397 44.799 45.100 0.160 0.000 0.839 94 G HN 0.812 nan 8.290 nan 0.000 0.559 95 F N -1.068 118.963 119.950 0.134 0.000 2.686 95 F HA 0.654 5.181 4.527 0.000 0.000 0.311 95 F C -0.900 174.988 175.800 0.148 0.000 1.128 95 F CA -1.792 56.312 58.000 0.173 0.000 0.946 95 F CB 0.693 39.878 39.000 0.309 0.000 1.336 95 F HN 0.520 nan 8.300 nan 0.000 0.457 96 C N 1.880 121.347 119.300 0.280 0.000 2.456 96 C HA 0.789 5.249 4.460 0.000 0.000 0.325 96 C C 0.490 175.623 174.990 0.238 0.000 1.217 96 C CA -0.302 58.810 59.018 0.157 0.000 1.687 96 C CB 1.278 29.112 27.740 0.156 0.000 2.270 96 C HN 1.043 nan 8.230 nan 0.000 0.499 97 S N 1.285 117.077 115.700 0.153 0.000 2.641 97 S HA 0.253 4.723 4.470 0.000 0.000 0.261 97 S C 1.162 175.809 174.600 0.079 0.000 1.257 97 S CA 0.054 58.330 58.200 0.127 0.000 0.983 97 S CB 0.379 63.621 63.200 0.070 0.000 0.990 97 S HN 1.256 nan 8.310 nan 0.000 0.572 98 V N -1.429 118.503 119.914 0.030 0.000 3.241 98 V HA -0.069 4.051 4.120 0.000 0.000 0.269 98 V C 2.204 178.320 176.094 0.037 0.000 1.151 98 V CA 1.610 63.922 62.300 0.020 0.000 1.158 98 V CB -1.634 30.159 31.823 -0.050 0.000 0.764 98 V HN 0.882 nan 8.190 nan 0.000 0.508 99 Q N 0.567 120.387 119.800 0.032 0.000 2.364 99 Q HA 0.008 4.348 4.340 0.000 0.000 0.207 99 Q C 0.413 176.507 176.000 0.156 0.000 0.970 99 Q CA 0.870 56.716 55.803 0.072 0.000 0.888 99 Q CB 0.198 28.949 28.738 0.022 0.000 0.951 99 Q HN 0.822 nan 8.270 nan 0.000 0.469 100 E N 0.774 121.059 120.200 0.141 0.000 2.238 100 E HA 0.188 4.538 4.350 0.000 0.000 0.267 100 E C -1.236 175.454 176.600 0.151 0.000 0.887 100 E CA -0.551 55.956 56.400 0.178 0.000 0.769 100 E CB 1.569 31.378 29.700 0.181 0.000 1.187 100 E HN 0.142 nan 8.360 nan 0.000 0.416 101 D N 0.883 121.380 120.400 0.161 0.000 2.744 101 D HA 0.107 4.747 4.640 0.000 0.000 0.304 101 D C 0.503 176.849 176.300 0.077 0.000 1.179 101 D CA -0.757 53.312 54.000 0.116 0.000 1.024 101 D CB 0.340 41.222 40.800 0.136 0.000 1.453 101 D HN 0.365 nan 8.370 nan 0.000 0.529 102 I N 0.500 121.101 120.570 0.051 0.000 2.264 102 I HA -0.201 3.969 4.170 0.000 0.000 0.248 102 I C 1.245 177.332 176.117 -0.050 0.000 1.111 102 I CA 1.617 62.933 61.300 0.026 0.000 1.382 102 I CB -0.686 37.334 38.000 0.034 0.000 1.060 102 I HN 0.322 nan 8.210 nan 0.000 0.418 103 N N 0.392 119.029 118.700 -0.104 0.000 2.084 103 N HA -0.171 4.569 4.740 0.000 0.000 0.190 103 N C 2.120 177.364 175.510 -0.444 0.000 1.030 103 N CA 1.855 54.716 53.050 -0.315 0.000 0.849 103 N CB -0.678 37.518 38.487 -0.486 0.000 1.012 103 N HN 0.593 nan 8.380 nan 0.000 0.423 104 S N 0.480 115.975 115.700 -0.343 0.000 2.383 104 S HA -0.018 4.452 4.470 0.000 0.000 0.227 104 S C 2.043 176.559 174.600 -0.142 0.000 1.026 104 S CA 0.461 58.528 58.200 -0.221 0.000 0.981 104 S CB -0.443 62.817 63.200 0.099 0.000 0.818 104 S HN 0.032 nan 8.310 nan 0.000 0.472 105 L N 1.574 122.750 121.223 -0.078 0.000 2.017 105 L HA -0.026 4.314 4.340 0.000 0.000 0.208 105 L C 2.897 179.698 176.870 -0.115 0.000 1.073 105 L CA 1.284 56.087 54.840 -0.062 0.000 0.745 105 L CB -1.178 40.943 42.059 0.103 0.000 0.894 105 L HN 0.464 nan 8.230 nan 0.000 0.432 106 C N -1.343 117.885 119.300 -0.120 0.000 2.457 106 C HA -0.075 4.385 4.460 0.000 0.000 0.278 106 C C 2.744 177.620 174.990 -0.191 0.000 1.309 106 C CA 0.065 59.010 59.018 -0.122 0.000 1.735 106 C CB -0.831 26.840 27.740 -0.114 0.000 1.992 106 C HN 0.455 nan 8.230 nan 0.000 0.493 107 L N 0.566 121.590 121.223 -0.331 0.000 2.042 107 L HA -0.194 4.147 4.340 0.000 0.000 0.210 107 L C 2.716 179.437 176.870 -0.248 0.000 1.076 107 L CA 1.831 56.367 54.840 -0.506 0.000 0.749 107 L CB -1.072 40.331 42.059 -1.093 0.000 0.893 107 L HN 0.366 nan 8.230 nan 0.000 0.432 108 T N -1.041 113.445 114.554 -0.113 0.000 2.674 108 T HA -0.210 4.140 4.350 0.000 0.000 0.265 108 T C 1.867 176.528 174.700 -0.065 0.000 1.039 108 T CA 1.597 63.688 62.100 -0.015 0.000 1.150 108 T CB -0.303 68.320 68.868 -0.408 0.000 0.864 108 T HN 0.139 nan 8.240 nan 0.000 0.427 109 V N 1.067 120.925 119.914 -0.094 0.000 2.453 109 V HA -0.098 4.022 4.120 0.000 0.000 0.247 109 V C 2.438 178.527 176.094 -0.009 0.000 1.048 109 V CA 1.285 63.578 62.300 -0.012 0.000 1.049 109 V CB -0.331 31.521 31.823 0.048 0.000 0.672 109 V HN 0.327 nan 8.190 nan 0.000 0.457 110 V N -0.254 119.645 119.914 -0.025 0.000 2.307 110 V HA -0.291 3.829 4.120 0.000 0.000 0.245 110 V C 2.363 178.453 176.094 -0.005 0.000 1.045 110 V CA 2.501 64.797 62.300 -0.007 0.000 1.024 110 V CB -0.657 31.167 31.823 0.002 0.000 0.651 110 V HN 0.641 nan 8.190 nan 0.000 0.449 111 Q N -0.059 119.747 119.800 0.010 0.000 2.119 111 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 111 Q C 2.457 178.469 176.000 0.020 0.000 0.972 111 Q CA 1.726 57.556 55.803 0.044 0.000 0.847 111 Q CB -0.121 28.737 28.738 0.199 0.000 0.903 111 Q HN 0.543 nan 8.270 nan 0.000 0.433 112 R N -0.037 120.475 120.500 0.020 0.000 2.073 112 R HA -0.188 4.152 4.340 0.000 0.000 0.234 112 R C 2.280 178.564 176.300 -0.027 0.000 1.134 112 R CA 1.427 57.523 56.100 -0.005 0.000 0.952 112 R CB -0.374 29.923 30.300 -0.005 0.000 0.850 112 R HN 0.353 nan 8.270 nan 0.000 0.433 113 L N 0.837 122.044 121.223 -0.026 0.000 1.989 113 L HA -0.196 4.144 4.340 0.000 0.000 0.211 113 L C 2.175 179.008 176.870 -0.063 0.000 1.071 113 L CA 1.876 56.691 54.840 -0.041 0.000 0.749 113 L CB -0.455 41.585 42.059 -0.032 0.000 0.890 113 L HN 0.242 nan 8.230 nan 0.000 0.431 114 M N -0.724 118.834 119.600 -0.070 0.000 2.108 114 M HA -0.216 4.264 4.480 0.000 0.000 0.261 114 M C 2.202 178.421 176.300 -0.136 0.000 1.066 114 M CA 1.735 56.963 55.300 -0.119 0.000 1.107 114 M CB -1.239 31.265 32.600 -0.159 0.000 1.356 114 M HN 0.400 nan 8.290 nan 0.000 0.406 115 E N -0.350 119.791 120.200 -0.099 0.000 2.072 115 E HA -0.173 4.177 4.350 0.000 0.000 0.191 115 E C 2.193 178.745 176.600 -0.080 0.000 0.985 115 E CA 0.830 57.176 56.400 -0.090 0.000 0.801 115 E CB -0.138 29.529 29.700 -0.054 0.000 0.750 115 E HN 0.409 nan 8.360 nan 0.000 0.452 116 R N 1.321 121.780 120.500 -0.068 0.000 2.081 116 R HA -0.108 4.232 4.340 0.000 0.000 0.235 116 R C 2.258 178.519 176.300 -0.066 0.000 1.131 116 R CA 1.570 57.634 56.100 -0.060 0.000 0.960 116 R CB -0.191 30.077 30.300 -0.053 0.000 0.856 116 R HN 0.300 nan 8.270 nan 0.000 0.436 117 I N -1.673 118.850 120.570 -0.079 0.000 3.875 117 I HA 0.160 4.330 4.170 0.000 0.000 0.329 117 I C -0.452 175.610 176.117 -0.091 0.000 1.295 117 I CA -0.113 61.139 61.300 -0.081 0.000 1.129 117 I CB 0.159 38.103 38.000 -0.094 0.000 1.008 117 I HN 0.162 nan 8.210 nan 0.000 0.413 118 Q N 1.526 121.259 119.800 -0.111 0.000 2.452 118 Q HA -0.178 4.162 4.340 0.000 0.000 0.318 118 Q C -0.333 175.570 176.000 -0.162 0.000 1.386 118 Q CA 0.305 56.023 55.803 -0.142 0.000 0.872 118 Q CB -1.542 27.134 28.738 -0.103 0.000 1.151 118 Q HN 0.542 nan 8.270 nan 0.000 0.417 119 L N 1.390 122.503 121.223 -0.183 0.000 2.361 119 L HA 0.274 4.614 4.340 0.000 0.000 0.278 119 L C -1.992 174.725 176.870 -0.255 0.000 1.113 119 L CA -1.240 53.511 54.840 -0.148 0.000 0.849 119 L CB 0.614 42.605 42.059 -0.114 0.000 1.155 119 L HN -0.074 nan 8.230 nan 0.000 0.452 120 P HA -0.015 nan 4.420 nan 0.000 0.271 120 P C 0.211 177.478 177.300 -0.055 0.000 1.216 120 P CA -0.114 62.878 63.100 -0.180 0.000 0.776 120 P CB 0.331 32.038 31.700 0.012 0.000 0.881 121 W N 1.906 123.254 121.300 0.082 0.000 2.350 121 W HA -0.141 4.520 4.660 0.000 0.000 0.289 121 W C 1.215 177.891 176.519 0.262 0.000 1.215 121 W CA 1.833 59.269 57.345 0.151 0.000 1.236 121 W CB -1.033 28.465 29.460 0.062 0.000 1.130 121 W HN 0.464 nan 8.180 nan 0.000 0.541 122 D N -0.350 120.286 120.400 0.393 0.000 2.349 122 D HA -0.101 4.539 4.640 0.000 0.000 0.224 122 D C 1.489 177.910 176.300 0.200 0.000 1.029 122 D CA 1.010 55.169 54.000 0.265 0.000 0.879 122 D CB -0.770 40.146 40.800 0.194 0.000 0.906 122 D HN 0.046 nan 8.370 nan 0.000 0.528 123 S N -0.903 114.939 115.700 0.237 0.000 2.556 123 S HA 0.175 4.645 4.470 0.000 0.000 0.216 123 S C 0.519 175.291 174.600 0.286 0.000 0.970 123 S CA -0.531 57.801 58.200 0.220 0.000 0.912 123 S CB 0.027 63.412 63.200 0.307 0.000 0.790 123 S HN 0.030 nan 8.310 nan 0.000 0.504 124 V N 1.984 122.062 119.914 0.273 0.000 2.347 124 V HA 0.652 4.772 4.120 0.000 0.000 0.280 124 V C 1.184 177.319 176.094 0.069 0.000 1.021 124 V CA -0.113 62.310 62.300 0.205 0.000 0.847 124 V CB 1.020 32.930 31.823 0.145 0.000 0.990 124 V HN 0.437 nan 8.190 nan 0.000 0.444 125 G N 4.567 113.436 108.800 0.115 0.000 2.921 125 G HA2 0.172 4.132 3.960 0.000 0.000 0.213 125 G HA3 0.172 4.132 3.960 0.000 0.000 0.213 125 G C 0.543 175.221 174.900 -0.371 0.000 1.143 125 G CA -0.112 45.027 45.100 0.065 0.000 0.764 125 G HN 0.508 nan 8.290 nan 0.000 0.542 126 R N -0.562 119.604 120.500 -0.557 0.000 2.584 126 R HA 0.609 4.949 4.340 0.000 0.000 0.276 126 R C -2.403 173.648 176.300 -0.416 0.000 1.046 126 R CA -0.731 54.923 56.100 -0.744 0.000 0.906 126 R CB 1.889 31.348 30.300 -1.402 0.000 1.215 126 R HN 0.083 nan 8.270 nan 0.000 0.449 127 L N 2.530 123.538 121.223 -0.359 0.000 2.516 127 L HA 0.537 4.877 4.340 0.000 0.000 0.267 127 L C -1.795 174.944 176.870 -0.218 0.000 0.957 127 L CA -0.037 54.646 54.840 -0.262 0.000 0.860 127 L CB 2.034 43.902 42.059 -0.319 0.000 1.265 127 L HN 0.828 nan 8.230 nan 0.000 0.403 128 E N 3.354 123.452 120.200 -0.170 0.000 2.321 128 E HA 0.686 5.036 4.350 0.000 0.000 0.278 128 E C -1.956 174.574 176.600 -0.117 0.000 0.902 128 E CA -0.744 55.569 56.400 -0.144 0.000 0.758 128 E CB 2.332 31.943 29.700 -0.150 0.000 1.213 128 E HN 0.449 nan 8.360 nan 0.000 0.426 129 V N 2.926 122.781 119.914 -0.098 0.000 2.398 129 V HA 0.662 4.782 4.120 0.000 0.000 0.286 129 V C 0.439 176.491 176.094 -0.070 0.000 1.026 129 V CA -0.319 61.934 62.300 -0.079 0.000 0.868 129 V CB 1.518 33.302 31.823 -0.065 0.000 0.982 129 V HN 0.733 nan 8.190 nan 0.000 0.443 130 G N 2.126 110.883 108.800 -0.072 0.000 2.343 130 G HA2 0.628 4.588 3.960 0.000 0.000 0.319 130 G HA3 0.628 4.588 3.960 0.000 0.000 0.319 130 G C -0.497 174.396 174.900 -0.012 0.000 1.126 130 G CA -0.261 44.804 45.100 -0.060 0.000 0.889 130 G HN 0.758 nan 8.290 nan 0.000 0.457 131 T N -0.152 114.408 114.554 0.010 0.000 2.775 131 T HA 0.422 4.772 4.350 0.000 0.000 0.320 131 T C -0.304 174.434 174.700 0.063 0.000 1.597 131 T CA -0.300 61.833 62.100 0.054 0.000 1.022 131 T CB 1.571 70.470 68.868 0.053 0.000 1.485 131 T HN 0.693 nan 8.240 nan 0.000 0.494 132 E N 0.276 120.542 120.200 0.109 0.000 2.758 132 E HA 0.282 4.632 4.350 0.000 0.000 0.215 132 E C -0.590 176.103 176.600 0.154 0.000 0.985 132 E CA -0.491 55.976 56.400 0.111 0.000 1.102 132 E CB 0.558 30.308 29.700 0.082 0.000 1.042 132 E HN 0.346 nan 8.360 nan 0.000 0.480 133 T N 2.657 117.300 114.554 0.148 0.000 2.832 133 T HA 0.322 4.672 4.350 0.000 0.000 0.313 133 T C -0.359 174.397 174.700 0.093 0.000 1.035 133 T CA -0.472 61.711 62.100 0.139 0.000 0.950 133 T CB 0.328 69.277 68.868 0.136 0.000 0.984 133 T HN 0.155 nan 8.240 nan 0.000 0.486 134 I N 5.455 126.084 120.570 0.098 0.000 2.312 134 I HA 0.339 4.509 4.170 0.000 0.000 0.290 134 I C 1.140 177.307 176.117 0.084 0.000 1.008 134 I CA -0.819 60.529 61.300 0.081 0.000 1.226 134 I CB 1.020 39.072 38.000 0.086 0.000 1.371 134 I HN 0.678 nan 8.210 nan 0.000 0.468 135 I N 0.469 121.074 120.570 0.057 0.000 4.154 135 I HA 0.441 4.611 4.170 0.000 0.000 0.334 135 I C -0.006 176.134 176.117 0.037 0.000 1.371 135 I CA 0.097 61.430 61.300 0.054 0.000 1.110 135 I CB 0.831 38.851 38.000 0.033 0.000 1.085 135 I HN 0.344 nan 8.210 nan 0.000 0.398 136 D N 1.799 122.217 120.400 0.030 0.000 2.990 136 D HA 0.227 4.867 4.640 0.000 0.000 0.227 136 D C -0.077 176.233 176.300 0.017 0.000 1.249 136 D CA -0.345 53.660 54.000 0.007 0.000 0.891 136 D CB 2.354 43.154 40.800 -0.000 0.000 1.647 136 D HN 0.020 nan 8.370 nan 0.000 0.530 137 K N 0.478 120.886 120.400 0.014 0.000 2.418 137 K HA 0.002 4.322 4.320 0.000 0.000 0.195 137 K C 1.537 178.143 176.600 0.011 0.000 1.035 137 K CA 0.648 56.947 56.287 0.019 0.000 1.003 137 K CB 0.388 32.901 32.500 0.022 0.000 0.793 137 K HN 0.351 nan 8.250 nan 0.000 0.494 138 S N -0.227 115.475 115.700 0.004 0.000 2.741 138 S HA 0.064 4.534 4.470 0.000 0.000 0.245 138 S C 0.561 175.159 174.600 -0.004 0.000 1.083 138 S CA -0.423 57.777 58.200 0.000 0.000 0.873 138 S CB 0.167 63.367 63.200 -0.000 0.000 0.814 138 S HN 0.017 nan 8.310 nan 0.000 0.476 139 K N 2.374 122.772 120.400 -0.004 0.000 2.285 139 K HA 0.637 4.957 4.320 0.000 0.000 0.286 139 K C -0.184 176.409 176.600 -0.011 0.000 1.072 139 K CA -0.312 55.971 56.287 -0.007 0.000 0.913 139 K CB 0.818 33.316 32.500 -0.003 0.000 1.067 139 K HN 0.404 nan 8.250 nan 0.000 0.479 140 A N 3.567 126.375 122.820 -0.021 0.000 2.407 140 A HA 0.124 4.444 4.320 0.000 0.000 0.248 140 A C 1.301 178.861 177.584 -0.040 0.000 1.082 140 A CA -0.576 51.444 52.037 -0.029 0.000 0.785 140 A CB 0.771 19.747 19.000 -0.039 0.000 1.020 140 A HN 0.684 nan 8.150 nan 0.000 0.489 141 V N 2.219 122.106 119.914 -0.045 0.000 2.380 141 V HA -0.270 3.850 4.120 0.000 0.000 0.251 141 V C 2.607 178.650 176.094 -0.085 0.000 1.063 141 V CA 2.603 64.862 62.300 -0.069 0.000 1.055 141 V CB -0.922 30.860 31.823 -0.067 0.000 0.657 141 V HN 1.079 nan 8.190 nan 0.000 0.455 142 K N 1.575 121.928 120.400 -0.078 0.000 2.089 142 K HA -0.255 4.065 4.320 0.000 0.000 0.210 142 K C 2.124 178.675 176.600 -0.082 0.000 1.048 142 K CA 2.599 58.832 56.287 -0.089 0.000 0.926 142 K CB -1.033 31.409 32.500 -0.097 0.000 0.714 142 K HN 0.668 nan 8.250 nan 0.000 0.448 143 T N -2.180 112.333 114.554 -0.068 0.000 2.788 143 T HA -0.081 4.269 4.350 0.000 0.000 0.268 143 T C 1.929 176.593 174.700 -0.059 0.000 1.044 143 T CA 1.393 63.460 62.100 -0.056 0.000 1.139 143 T CB -0.684 68.160 68.868 -0.041 0.000 0.867 143 T HN -0.021 nan 8.240 nan 0.000 0.454 144 V N 1.730 121.597 119.914 -0.079 0.000 2.427 144 V HA 0.008 4.128 4.120 0.000 0.000 0.248 144 V C 2.747 178.745 176.094 -0.160 0.000 1.051 144 V CA 1.257 63.487 62.300 -0.117 0.000 1.048 144 V CB -0.777 30.952 31.823 -0.156 0.000 0.666 144 V HN 0.470 nan 8.190 nan 0.000 0.456 145 L N -0.772 120.369 121.223 -0.137 0.000 2.265 145 L HA -0.165 4.175 4.340 0.000 0.000 0.215 145 L C 2.484 179.378 176.870 0.039 0.000 1.117 145 L CA 0.889 55.672 54.840 -0.095 0.000 0.782 145 L CB -0.499 41.530 42.059 -0.051 0.000 0.914 145 L HN 0.318 nan 8.230 nan 0.000 0.441 146 M N -0.775 118.838 119.600 0.021 0.000 2.446 146 M HA -0.143 4.337 4.480 0.000 0.000 0.263 146 M C 2.005 178.349 176.300 0.074 0.000 1.066 146 M CA 1.132 56.487 55.300 0.092 0.000 1.087 146 M CB -0.868 31.740 32.600 0.014 0.000 1.406 146 M HN 0.199 nan 8.290 nan 0.000 0.459 147 E N 0.546 120.731 120.200 -0.025 0.000 2.187 147 E HA -0.167 4.183 4.350 0.000 0.000 0.199 147 E C 2.038 178.600 176.600 -0.063 0.000 1.004 147 E CA 1.135 57.494 56.400 -0.069 0.000 0.813 147 E CB -0.348 29.252 29.700 -0.166 0.000 0.736 147 E HN 0.545 nan 8.360 nan 0.000 0.468 148 L N -1.268 119.925 121.223 -0.049 0.000 2.418 148 L HA 0.004 4.344 4.340 0.000 0.000 0.218 148 L C 1.663 178.378 176.870 -0.257 0.000 1.125 148 L CA 0.419 55.178 54.840 -0.135 0.000 0.835 148 L CB -0.077 41.853 42.059 -0.215 0.000 0.953 148 L HN 0.029 nan 8.230 nan 0.000 0.454 149 F N -0.767 119.182 119.950 -0.002 0.000 2.667 149 F HA 0.004 4.531 4.527 0.000 0.000 0.288 149 F C 2.549 178.280 175.800 -0.115 0.000 1.086 149 F CA -0.076 57.921 58.000 -0.005 0.000 1.297 149 F CB 0.075 39.103 39.000 0.046 0.000 1.059 149 F HN -0.016 nan 8.300 nan 0.000 0.624 150 Q N 0.313 120.158 119.800 0.074 0.000 2.167 150 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 150 Q C 0.782 176.738 176.000 -0.074 0.000 0.970 150 Q CA 1.835 57.643 55.803 0.009 0.000 0.855 150 Q CB -0.456 28.285 28.738 0.004 0.000 0.911 150 Q HN 0.199 nan 8.270 nan 0.000 0.438 151 D N 1.625 121.942 120.400 -0.137 0.000 2.219 151 D HA -0.110 4.530 4.640 0.000 0.000 0.205 151 D C 2.006 178.155 176.300 -0.252 0.000 0.970 151 D CA 1.583 55.478 54.000 -0.174 0.000 0.851 151 D CB -0.058 40.632 40.800 -0.183 0.000 0.943 151 D HN 0.475 nan 8.370 nan 0.000 0.488 152 S N -0.970 114.498 115.700 -0.388 0.000 2.561 152 S HA 0.174 4.644 4.470 0.000 0.000 0.225 152 S C 1.749 176.245 174.600 -0.172 0.000 0.977 152 S CA 0.811 58.743 58.200 -0.447 0.000 0.926 152 S CB 0.182 62.872 63.200 -0.849 0.000 0.769 152 S HN 0.301 nan 8.310 nan 0.000 0.533 153 G N 1.212 109.952 108.800 -0.099 0.000 2.157 153 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 153 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 153 G C -0.131 174.780 174.900 0.019 0.000 0.982 153 G CA -0.000 45.080 45.100 -0.032 0.000 0.650 153 G HN 0.674 nan 8.290 nan 0.000 0.527 154 N N 1.017 119.756 118.700 0.065 0.000 2.678 154 N HA 0.481 5.221 4.740 0.000 0.000 0.231 154 N C 1.227 176.782 175.510 0.076 0.000 1.038 154 N CA 0.462 53.577 53.050 0.109 0.000 0.932 154 N CB 0.697 39.318 38.487 0.223 0.000 1.176 154 N HN 0.356 nan 8.380 nan 0.000 0.511 155 T N -1.433 113.134 114.554 0.022 0.000 3.040 155 T HA 0.108 4.458 4.350 0.000 0.000 0.266 155 T C 0.326 175.002 174.700 -0.040 0.000 1.005 155 T CA -0.366 61.727 62.100 -0.013 0.000 0.906 155 T CB -0.047 68.815 68.868 -0.010 0.000 1.082 155 T HN 0.212 nan 8.240 nan 0.000 0.531 156 D N 1.920 122.304 120.400 -0.026 0.000 2.619 156 D HA 0.276 4.916 4.640 0.000 0.000 0.224 156 D C -0.573 175.692 176.300 -0.058 0.000 1.133 156 D CA -0.574 53.409 54.000 -0.028 0.000 1.017 156 D CB -0.727 40.074 40.800 0.000 0.000 1.077 156 D HN 0.524 nan 8.370 nan 0.000 0.503 157 I N 1.882 122.382 120.570 -0.117 0.000 2.448 157 I HA 0.217 4.387 4.170 0.000 0.000 0.281 157 I C 0.466 176.450 176.117 -0.222 0.000 1.027 157 I CA -0.958 60.221 61.300 -0.202 0.000 1.111 157 I CB 1.678 39.490 38.000 -0.313 0.000 1.236 157 I HN 0.126 nan 8.210 nan 0.000 0.452 158 E N 4.558 124.599 120.200 -0.266 0.000 2.409 158 E HA 0.504 4.854 4.350 0.000 0.000 0.257 158 E C 0.228 176.643 176.600 -0.309 0.000 1.150 158 E CA 0.388 56.627 56.400 -0.268 0.000 0.942 158 E CB 0.952 30.458 29.700 -0.324 0.000 0.979 158 E HN 0.849 nan 8.360 nan 0.000 0.447 159 G N 1.184 109.849 108.800 -0.225 0.000 2.617 159 G HA2 -0.030 3.931 3.960 0.000 0.000 0.686 159 G HA3 -0.030 3.931 3.960 0.000 0.000 0.686 159 G C -0.367 174.446 174.900 -0.145 0.000 1.214 159 G CA -0.316 44.666 45.100 -0.197 0.000 0.796 159 G HN 0.698 nan 8.290 nan 0.000 0.654 160 I N -2.759 117.742 120.570 -0.114 0.000 4.192 160 I HA 0.830 5.000 4.170 0.000 0.000 0.170 160 I C -0.748 175.321 176.117 -0.081 0.000 0.593 160 I CA -0.928 60.318 61.300 -0.090 0.000 2.365 160 I CB 0.704 38.665 38.000 -0.066 0.000 1.194 160 I HN 0.378 nan 8.210 nan 0.000 0.418 161 D N 0.554 120.918 120.400 -0.059 0.000 2.299 161 D HA 0.647 5.287 4.640 0.000 0.000 0.243 161 D C -1.002 175.273 176.300 -0.042 0.000 0.982 161 D CA -0.020 53.949 54.000 -0.051 0.000 0.924 161 D CB 2.172 42.951 40.800 -0.035 0.000 1.238 161 D HN 0.520 nan 8.370 nan 0.000 0.484 162 T N -0.146 114.384 114.554 -0.040 0.000 2.971 162 T HA 0.579 4.929 4.350 0.000 0.000 0.304 162 T C -1.433 173.256 174.700 -0.019 0.000 1.038 162 T CA -0.373 61.709 62.100 -0.030 0.000 1.007 162 T CB 0.905 69.749 68.868 -0.041 0.000 1.055 162 T HN 0.183 nan 8.240 nan 0.000 0.451 163 T N 4.661 119.215 114.554 -0.000 0.000 2.928 163 T HA 0.603 4.953 4.350 0.000 0.000 0.296 163 T C -1.095 173.615 174.700 0.018 0.000 1.000 163 T CA -0.743 61.363 62.100 0.011 0.000 0.989 163 T CB 1.028 69.907 68.868 0.019 0.000 1.005 163 T HN 0.652 nan 8.240 nan 0.000 0.442 164 N N 1.771 120.483 118.700 0.021 0.000 2.699 164 N HA 0.527 5.267 4.740 0.000 0.000 0.271 164 N C 0.223 175.709 175.510 -0.040 0.000 1.216 164 N CA 0.455 53.501 53.050 -0.008 0.000 0.844 164 N CB 0.675 39.139 38.487 -0.038 0.000 1.462 164 N HN 0.942 nan 8.380 nan 0.000 0.555 165 A N 1.245 124.039 122.820 -0.043 0.000 5.481 165 A HA -0.344 3.976 4.320 0.000 0.000 0.318 165 A C 1.381 178.854 177.584 -0.185 0.000 1.837 165 A CA 1.298 53.254 52.037 -0.135 0.000 0.717 165 A CB -1.664 17.207 19.000 -0.214 0.000 1.349 165 A HN 0.848 nan 8.150 nan 0.000 0.388 166 C N -1.785 117.329 119.300 -0.310 0.000 2.551 166 C HA 0.315 4.775 4.460 0.000 0.000 0.284 166 C C 1.767 176.654 174.990 -0.172 0.000 1.329 166 C CA 1.130 59.989 59.018 -0.264 0.000 1.683 166 C CB -2.081 25.340 27.740 -0.532 0.000 1.730 166 C HN 0.620 nan 8.230 nan 0.000 0.591 167 Y N 1.125 121.266 120.300 -0.265 0.000 2.497 167 Y HA 0.241 4.791 4.550 0.000 0.000 0.265 167 Y C 2.143 177.945 175.900 -0.163 0.000 1.111 167 Y CA 0.858 58.815 58.100 -0.237 0.000 1.288 167 Y CB -0.353 37.938 38.460 -0.281 0.000 1.082 167 Y HN 0.230 nan 8.280 nan 0.000 0.536 168 G N 0.100 108.834 108.800 -0.111 0.000 2.450 168 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 168 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 168 G C 1.857 176.623 174.900 -0.222 0.000 1.130 168 G CA 0.867 45.883 45.100 -0.141 0.000 0.760 168 G HN 0.556 nan 8.290 nan 0.000 0.557 169 G N 0.229 108.926 108.800 -0.171 0.000 2.421 169 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 169 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 169 G C 1.840 176.536 174.900 -0.340 0.000 1.171 169 G CA 1.703 46.694 45.100 -0.183 0.000 0.775 169 G HN 0.374 nan 8.290 nan 0.000 0.543 170 T N 1.708 116.018 114.554 -0.407 0.000 2.746 170 T HA 0.003 4.353 4.350 0.000 0.000 0.267 170 T C 2.809 176.879 174.700 -1.050 0.000 1.039 170 T CA 1.499 63.135 62.100 -0.774 0.000 1.142 170 T CB -0.376 67.901 68.868 -0.984 0.000 0.866 170 T HN 0.378 nan 8.240 nan 0.000 0.444 171 A N 1.063 123.338 122.820 -0.908 0.000 1.908 171 A HA -0.121 4.199 4.320 0.000 0.000 0.218 171 A C 2.572 179.989 177.584 -0.278 0.000 1.181 171 A CA 2.184 53.927 52.037 -0.490 0.000 0.627 171 A CB -1.074 17.788 19.000 -0.230 0.000 0.818 171 A HN 0.465 nan 8.150 nan 0.000 0.445 172 S N -0.906 114.630 115.700 -0.274 0.000 2.368 172 S HA -0.129 4.341 4.470 0.000 0.000 0.224 172 S C 1.933 176.433 174.600 -0.166 0.000 1.029 172 S CA 1.440 59.529 58.200 -0.184 0.000 0.988 172 S CB -0.459 62.633 63.200 -0.181 0.000 0.838 172 S HN 0.488 nan 8.310 nan 0.000 0.462 173 L N 0.982 122.051 121.223 -0.256 0.000 2.017 173 L HA 0.040 4.380 4.340 0.000 0.000 0.208 173 L C 1.946 178.827 176.870 0.018 0.000 1.073 173 L CA 1.974 56.717 54.840 -0.163 0.000 0.745 173 L CB -1.098 40.812 42.059 -0.248 0.000 0.894 173 L HN 0.292 nan 8.230 nan 0.000 0.432 174 F N 0.359 120.183 119.950 -0.211 0.000 2.134 174 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 174 F C 2.473 178.222 175.800 -0.085 0.000 1.097 174 F CA 1.116 59.011 58.000 -0.174 0.000 1.264 174 F CB -1.592 37.293 39.000 -0.191 0.000 1.001 174 F HN 0.271 nan 8.300 nan 0.000 0.479 175 N N 0.310 119.082 118.700 0.120 0.000 2.166 175 N HA -0.127 4.613 4.740 0.000 0.000 0.186 175 N C 2.035 177.610 175.510 0.108 0.000 1.019 175 N CA 1.369 54.467 53.050 0.081 0.000 0.856 175 N CB -0.626 37.871 38.487 0.017 0.000 0.993 175 N HN 0.241 nan 8.380 nan 0.000 0.426 176 A N 0.825 123.695 122.820 0.083 0.000 1.873 176 A HA 0.081 4.401 4.320 0.000 0.000 0.215 176 A C 2.352 180.057 177.584 0.202 0.000 1.186 176 A CA 1.825 53.948 52.037 0.144 0.000 0.616 176 A CB -0.866 18.179 19.000 0.074 0.000 0.823 176 A HN 0.298 nan 8.150 nan 0.000 0.442 177 A N 0.385 123.272 122.820 0.113 0.000 1.902 177 A HA -0.199 4.121 4.320 0.000 0.000 0.217 177 A C 1.912 179.503 177.584 0.011 0.000 1.181 177 A CA 1.858 53.920 52.037 0.042 0.000 0.623 177 A CB -0.674 18.338 19.000 0.020 0.000 0.818 177 A HN 0.542 nan 8.150 nan 0.000 0.443 178 N N -1.078 117.652 118.700 0.049 0.000 2.069 178 N HA -0.214 4.526 4.740 0.000 0.000 0.191 178 N C 1.394 176.950 175.510 0.078 0.000 1.031 178 N CA 1.675 54.746 53.050 0.036 0.000 0.852 178 N CB -0.721 37.799 38.487 0.056 0.000 1.018 178 N HN 0.803 nan 8.380 nan 0.000 0.423 179 W N 1.647 122.928 121.300 -0.032 0.000 2.335 179 W HA -0.079 4.581 4.660 -0.000 0.000 0.311 179 W C 2.406 178.912 176.519 -0.023 0.000 1.213 179 W CA 1.451 58.797 57.345 0.002 0.000 1.274 179 W CB -0.510 28.966 29.460 0.028 0.000 1.148 179 W HN 0.037 nan 8.180 nan 0.000 0.498 180 M N 0.445 119.909 119.600 -0.226 0.000 2.279 180 M HA -0.168 4.312 4.480 0.000 0.000 0.264 180 M C 1.290 177.121 176.300 -0.782 0.000 1.062 180 M CA 1.942 56.709 55.300 -0.888 0.000 1.099 180 M CB -0.185 32.008 32.600 -0.679 0.000 1.394 180 M HN 0.044 nan 8.290 nan 0.000 0.426 181 E N -0.105 119.864 120.200 -0.385 0.000 2.479 181 E HA 0.025 4.375 4.350 0.000 0.000 0.193 181 E C 0.570 177.078 176.600 -0.154 0.000 1.049 181 E CA 0.086 56.329 56.400 -0.262 0.000 0.870 181 E CB 0.301 29.896 29.700 -0.175 0.000 0.944 181 E HN 0.506 nan 8.360 nan 0.000 0.492 182 S N -0.193 115.418 115.700 -0.148 0.000 2.738 182 S HA 0.143 4.613 4.470 0.000 0.000 0.284 182 S C 1.339 175.911 174.600 -0.047 0.000 1.146 182 S CA -0.204 57.953 58.200 -0.072 0.000 0.997 182 S CB 1.543 64.723 63.200 -0.033 0.000 1.081 182 S HN 0.056 nan 8.310 nan 0.000 0.553 183 S N 0.094 115.783 115.700 -0.018 0.000 2.507 183 S HA -0.028 4.442 4.470 0.000 0.000 0.235 183 S C 1.358 175.952 174.600 -0.010 0.000 0.988 183 S CA 0.817 59.013 58.200 -0.006 0.000 0.944 183 S CB -0.824 62.377 63.200 0.001 0.000 0.762 183 S HN 0.591 nan 8.310 nan 0.000 0.526 184 S N 0.119 115.809 115.700 -0.016 0.000 2.528 184 S HA 0.176 4.646 4.470 0.000 0.000 0.219 184 S C 0.075 174.611 174.600 -0.107 0.000 0.985 184 S CA -0.549 57.661 58.200 0.017 0.000 0.914 184 S CB -0.289 63.008 63.200 0.161 0.000 0.776 184 S HN 0.761 nan 8.310 nan 0.000 0.526 185 W N 4.845 125.806 121.300 -0.565 0.000 2.264 185 W HA 0.112 4.772 4.660 -0.000 0.000 0.331 185 W C -0.084 176.199 176.519 -0.392 0.000 1.364 185 W CA -0.608 56.229 57.345 -0.847 0.000 1.253 185 W CB 0.361 29.366 29.460 -0.758 0.000 1.215 185 W HN 0.187 nan 8.180 nan 0.000 0.561 186 D N 2.709 122.690 120.400 -0.697 0.000 2.501 186 D HA 0.241 4.881 4.640 0.000 0.000 0.226 186 D C 1.408 177.169 176.300 -0.899 0.000 1.198 186 D CA 0.146 53.803 54.000 -0.572 0.000 0.830 186 D CB 0.023 40.716 40.800 -0.179 0.000 1.014 186 D HN 0.691 nan 8.370 nan 0.000 0.496 187 G N 0.261 107.864 108.800 -1.994 0.000 2.195 187 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 187 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 187 G C 0.413 174.908 174.900 -0.677 0.000 0.984 187 G CA -0.113 43.965 45.100 -1.704 0.000 0.633 187 G HN 0.472 nan 8.290 nan 0.000 0.525 188 R N -0.795 119.519 120.500 -0.310 0.000 2.553 188 R HA 0.627 4.967 4.340 0.000 0.000 0.263 188 R C 0.123 176.662 176.300 0.399 0.000 1.066 188 R CA -0.786 55.336 56.100 0.036 0.000 1.135 188 R CB 0.386 30.762 30.300 0.127 0.000 1.148 188 R HN 0.176 nan 8.270 nan 0.000 0.558 189 Y N 0.086 120.623 120.300 0.394 0.000 2.357 189 Y HA 0.283 4.833 4.550 0.000 0.000 0.340 189 Y C 0.690 176.827 175.900 0.394 0.000 1.260 189 Y CA -0.276 58.046 58.100 0.370 0.000 1.425 189 Y CB 0.537 39.124 38.460 0.212 0.000 1.326 189 Y HN 0.552 nan 8.280 nan 0.000 0.580 190 A N 2.545 125.675 122.820 0.517 0.000 2.325 190 A HA 0.723 5.043 4.320 0.000 0.000 0.333 190 A C -0.908 176.747 177.584 0.118 0.000 1.155 190 A CA -0.776 51.392 52.037 0.220 0.000 0.814 190 A CB 0.844 19.975 19.000 0.219 0.000 1.206 190 A HN 0.730 nan 8.150 nan 0.000 0.482 191 M N 2.941 122.542 119.600 0.001 0.000 2.181 191 M HA 0.526 5.006 4.480 0.000 0.000 0.323 191 M C -1.612 174.649 176.300 -0.065 0.000 1.004 191 M CA -0.220 55.071 55.300 -0.015 0.000 0.941 191 M CB 1.479 34.081 32.600 0.002 0.000 1.579 191 M HN 0.318 nan 8.290 nan 0.000 0.427 192 V N 6.063 125.935 119.914 -0.071 0.000 2.394 192 V HA 0.640 4.760 4.120 0.000 0.000 0.282 192 V C -0.684 175.341 176.094 -0.115 0.000 1.031 192 V CA -0.610 61.620 62.300 -0.116 0.000 0.881 192 V CB 1.492 33.221 31.823 -0.157 0.000 0.982 192 V HN 0.695 nan 8.190 nan 0.000 0.451 193 V N 4.527 124.377 119.914 -0.108 0.000 2.604 193 V HA 0.688 4.808 4.120 0.000 0.000 0.305 193 V C -0.174 175.875 176.094 -0.074 0.000 1.043 193 V CA -0.519 61.734 62.300 -0.077 0.000 0.888 193 V CB 1.808 33.597 31.823 -0.058 0.000 0.995 193 V HN 1.119 nan 8.190 nan 0.000 0.429 194 C N 1.609 120.886 119.300 -0.038 0.000 3.173 194 C HA 1.089 5.549 4.460 0.000 0.000 0.310 194 C C 0.075 175.104 174.990 0.065 0.000 1.306 194 C CA -0.226 58.794 59.018 0.003 0.000 1.426 194 C CB 1.085 28.824 27.740 -0.002 0.000 1.800 194 C HN 1.473 nan 8.230 nan 0.000 0.470 195 G N 0.866 109.721 108.800 0.092 0.000 2.466 195 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 195 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 195 G C -2.637 172.351 174.900 0.147 0.000 1.460 195 G CA -0.229 44.949 45.100 0.130 0.000 0.791 195 G HN 0.913 nan 8.290 nan 0.000 0.505 196 D N -0.932 119.566 120.400 0.163 0.000 2.728 196 D HA 0.296 4.936 4.640 0.000 0.000 0.249 196 D C -1.147 175.229 176.300 0.126 0.000 1.225 196 D CA -0.363 53.745 54.000 0.179 0.000 0.748 196 D CB 2.234 43.210 40.800 0.293 0.000 1.326 196 D HN 0.394 nan 8.370 nan 0.000 0.426 197 I N 1.337 121.974 120.570 0.112 0.000 2.390 197 I HA 0.459 4.629 4.170 0.000 0.000 0.283 197 I C -0.046 176.066 176.117 -0.008 0.000 1.016 197 I CA -0.559 60.782 61.300 0.068 0.000 1.151 197 I CB 1.579 39.636 38.000 0.094 0.000 1.293 197 I HN 0.295 nan 8.210 nan 0.000 0.458 198 A N 7.489 130.190 122.820 -0.198 0.000 2.260 198 A HA 0.710 5.030 4.320 0.000 0.000 0.312 198 A C -0.305 177.191 177.584 -0.146 0.000 1.321 198 A CA -0.414 51.331 52.037 -0.487 0.000 0.928 198 A CB 0.434 18.738 19.000 -1.161 0.000 1.158 198 A HN 0.565 nan 8.150 nan 0.000 0.542 199 V N 0.423 120.290 119.914 -0.078 0.000 2.789 199 V HA 0.862 4.982 4.120 0.000 0.000 0.311 199 V C -1.247 174.854 176.094 0.012 0.000 1.073 199 V CA -0.984 61.371 62.300 0.092 0.000 0.921 199 V CB 1.118 33.081 31.823 0.233 0.000 1.009 199 V HN 0.679 nan 8.190 nan 0.000 0.426 200 Y N 2.651 123.088 120.300 0.229 0.000 2.570 200 Y HA 0.792 5.342 4.550 0.000 0.000 0.345 200 Y C -2.385 173.199 175.900 -0.527 0.000 1.014 200 Y CA -2.420 55.643 58.100 -0.063 0.000 1.063 200 Y CB 2.449 40.908 38.460 -0.001 0.000 1.272 200 Y HN 0.506 nan 8.280 nan 0.000 0.477 201 P HA -0.002 nan 4.420 nan 0.000 0.273 201 P C -0.186 176.984 177.300 -0.215 0.000 1.250 201 P CA -0.285 62.367 63.100 -0.746 0.000 0.793 201 P CB 0.804 32.117 31.700 -0.644 0.000 1.011 202 S N -0.320 115.317 115.700 -0.106 0.000 2.563 202 S HA 0.406 4.876 4.470 0.000 0.000 0.294 202 S C 0.460 175.043 174.600 -0.029 0.000 1.279 202 S CA 1.166 59.356 58.200 -0.015 0.000 1.069 202 S CB -1.418 61.792 63.200 0.017 0.000 0.828 202 S HN 0.914 nan 8.310 nan 0.000 0.497 203 G N 4.319 113.115 108.800 -0.007 0.000 2.362 203 G HA2 -0.031 3.929 3.960 0.000 0.000 0.288 203 G HA3 -0.031 3.929 3.960 0.000 0.000 0.288 203 G C -0.090 174.784 174.900 -0.042 0.000 1.305 203 G CA -0.518 44.568 45.100 -0.024 0.000 0.910 203 G HN 0.504 nan 8.290 nan 0.000 0.518 204 N N 0.037 118.701 118.700 -0.060 0.000 2.453 204 N HA 0.062 4.802 4.740 0.000 0.000 0.183 204 N C 2.119 177.509 175.510 -0.200 0.000 1.041 204 N CA 1.488 54.486 53.050 -0.087 0.000 0.900 204 N CB -0.028 38.421 38.487 -0.063 0.000 0.961 204 N HN 0.797 nan 8.380 nan 0.000 0.443 205 A N 0.307 122.969 122.820 -0.263 0.000 2.095 205 A HA 0.061 4.381 4.320 0.000 0.000 0.212 205 A C 2.147 179.454 177.584 -0.462 0.000 1.162 205 A CA 0.237 51.956 52.037 -0.531 0.000 0.753 205 A CB -0.155 18.318 19.000 -0.877 0.000 0.840 205 A HN 0.162 nan 8.150 nan 0.000 0.468 206 R N 0.468 120.872 120.500 -0.160 0.000 2.117 206 R HA -0.119 4.221 4.340 0.000 0.000 0.243 206 R C -1.208 175.092 176.300 -0.001 0.000 1.143 206 R CA 2.023 58.162 56.100 0.064 0.000 0.968 206 R CB -1.045 29.316 30.300 0.101 0.000 0.863 206 R HN 0.347 nan 8.270 nan 0.000 0.444 207 P HA -0.027 nan 4.420 nan 0.000 0.239 207 P C 0.037 177.198 177.300 -0.233 0.000 1.184 207 P CA 1.262 64.135 63.100 -0.380 0.000 0.760 207 P CB 0.214 31.319 31.700 -0.991 0.000 0.884 208 T N -4.699 109.778 114.554 -0.128 0.000 3.215 208 T HA 0.425 4.775 4.350 0.000 0.000 0.271 208 T C 0.906 175.753 174.700 0.245 0.000 1.012 208 T CA -0.436 61.672 62.100 0.013 0.000 0.899 208 T CB -0.283 68.568 68.868 -0.028 0.000 1.089 208 T HN -0.057 nan 8.240 nan 0.000 0.552 209 G N -0.019 108.947 108.800 0.277 0.000 2.508 209 G HA2 0.701 4.661 3.960 0.000 0.000 0.278 209 G HA3 0.701 4.661 3.960 0.000 0.000 0.278 209 G C 0.179 175.145 174.900 0.110 0.000 1.389 209 G CA -0.279 44.975 45.100 0.257 0.000 1.050 209 G HN 0.973 nan 8.290 nan 0.000 0.522 210 G N -2.993 105.846 108.800 0.065 0.000 2.324 210 G HA2 0.662 4.622 3.960 0.000 0.000 0.293 210 G HA3 0.662 4.622 3.960 0.000 0.000 0.293 210 G C -1.309 173.619 174.900 0.046 0.000 1.297 210 G CA 0.264 45.402 45.100 0.063 0.000 0.853 210 G HN 2.024 nan 8.290 nan 0.000 0.535 211 A N -1.548 121.320 122.820 0.079 0.000 2.594 211 A HA 1.188 5.508 4.320 0.000 0.000 0.296 211 A C 0.018 177.686 177.584 0.139 0.000 1.056 211 A CA 0.601 52.700 52.037 0.103 0.000 0.693 211 A CB 1.230 20.313 19.000 0.138 0.000 1.278 211 A HN 2.832 nan 8.150 nan 0.000 0.408 212 G N -1.003 107.900 108.800 0.173 0.000 2.327 212 G HA2 0.819 4.780 3.960 0.000 0.000 0.291 212 G HA3 0.819 4.780 3.960 0.000 0.000 0.291 212 G C -0.791 174.252 174.900 0.239 0.000 1.290 212 G CA 0.464 45.696 45.100 0.219 0.000 0.857 212 G HN 2.526 nan 8.290 nan 0.000 0.520 213 A N -1.641 121.336 122.820 0.261 0.000 2.610 213 A HA 0.934 5.254 4.320 0.000 0.000 0.291 213 A C -1.513 176.179 177.584 0.180 0.000 1.086 213 A CA -0.373 51.787 52.037 0.204 0.000 0.677 213 A CB 1.822 20.931 19.000 0.181 0.000 1.278 213 A HN 1.885 nan 8.150 nan 0.000 0.414 214 V N -0.001 119.989 119.914 0.126 0.000 2.841 214 V HA 0.793 4.913 4.120 0.000 0.000 0.310 214 V C -0.016 176.096 176.094 0.029 0.000 1.090 214 V CA -0.060 62.298 62.300 0.096 0.000 0.930 214 V CB 1.861 33.761 31.823 0.129 0.000 1.014 214 V HN 1.740 nan 8.190 nan 0.000 0.425 215 A N 5.541 128.370 122.820 0.014 0.000 2.355 215 A HA 0.970 5.290 4.320 0.000 0.000 0.317 215 A C -0.805 176.758 177.584 -0.034 0.000 1.094 215 A CA -0.576 51.449 52.037 -0.021 0.000 0.764 215 A CB 1.374 20.368 19.000 -0.010 0.000 1.230 215 A HN 0.799 nan 8.150 nan 0.000 0.448 216 M N 2.235 121.798 119.600 -0.061 0.000 2.321 216 M HA 0.380 4.861 4.480 0.000 0.000 0.315 216 M C -1.085 175.188 176.300 -0.044 0.000 1.052 216 M CA -0.671 54.595 55.300 -0.057 0.000 0.936 216 M CB 2.025 34.575 32.600 -0.082 0.000 1.639 216 M HN 0.621 nan 8.290 nan 0.000 0.433 217 L N 4.912 126.104 121.223 -0.052 0.000 2.265 217 L HA 0.508 4.848 4.340 0.000 0.000 0.288 217 L C -1.066 175.798 176.870 -0.010 0.000 1.058 217 L CA -0.081 54.720 54.840 -0.066 0.000 0.809 217 L CB 0.414 42.359 42.059 -0.189 0.000 1.179 217 L HN 0.484 nan 8.230 nan 0.000 0.429 218 I N 4.855 125.471 120.570 0.076 0.000 2.377 218 I HA 0.766 4.936 4.170 0.000 0.000 0.293 218 I C 0.594 176.868 176.117 0.262 0.000 0.987 218 I CA -0.370 61.013 61.300 0.139 0.000 1.185 218 I CB 0.754 38.836 38.000 0.137 0.000 1.341 218 I HN 0.709 nan 8.210 nan 0.000 0.455 219 G N 6.505 115.440 108.800 0.225 0.000 2.600 219 G HA2 0.664 4.624 3.960 0.000 0.000 0.293 219 G HA3 0.664 4.624 3.960 0.000 0.000 0.293 219 G C -3.351 171.622 174.900 0.121 0.000 1.408 219 G CA -0.871 44.400 45.100 0.285 0.000 0.782 219 G HN 0.266 nan 8.290 nan 0.000 0.482 220 P HA 0.282 nan 4.420 nan 0.000 0.272 220 P C -0.430 176.919 177.300 0.082 0.000 1.240 220 P CA -0.042 63.069 63.100 0.018 0.000 0.791 220 P CB 0.369 32.084 31.700 0.025 0.000 0.978 221 K N -2.032 118.404 120.400 0.060 0.000 3.096 221 K HA -0.141 4.179 4.320 0.000 0.000 0.266 221 K C -0.028 176.620 176.600 0.079 0.000 1.043 221 K CA 0.373 56.702 56.287 0.070 0.000 0.758 221 K CB -2.183 30.364 32.500 0.078 0.000 1.260 221 K HN 0.611 nan 8.250 nan 0.000 0.481 222 A N 0.902 123.770 122.820 0.081 0.000 2.316 222 A HA 0.412 4.732 4.320 0.000 0.000 0.284 222 A C -0.832 176.797 177.584 0.075 0.000 1.115 222 A CA -1.256 50.830 52.037 0.082 0.000 0.812 222 A CB 0.362 19.420 19.000 0.096 0.000 1.064 222 A HN 0.042 nan 8.150 nan 0.000 0.489 223 P HA -0.007 nan 4.420 nan 0.000 0.225 223 P C -0.025 177.307 177.300 0.053 0.000 1.156 223 P CA 1.007 64.135 63.100 0.046 0.000 0.787 223 P CB 0.086 31.799 31.700 0.022 0.000 0.802 224 L N 0.270 121.523 121.223 0.050 0.000 2.335 224 L HA 0.532 4.872 4.340 0.000 0.000 0.268 224 L C 0.162 177.189 176.870 0.261 0.000 1.037 224 L CA -0.975 53.910 54.840 0.074 0.000 0.895 224 L CB 1.126 43.073 42.059 -0.186 0.000 1.266 224 L HN -0.152 nan 8.230 nan 0.000 0.439 225 A N 4.355 127.347 122.820 0.287 0.000 2.289 225 A HA 0.599 4.919 4.320 0.000 0.000 0.298 225 A C -0.046 177.735 177.584 0.329 0.000 1.208 225 A CA -0.519 51.678 52.037 0.266 0.000 0.845 225 A CB 0.561 19.659 19.000 0.162 0.000 1.125 225 A HN 0.661 nan 8.150 nan 0.000 0.517 226 L N 2.389 123.769 121.223 0.261 0.000 2.499 226 L HA 0.039 4.379 4.340 0.000 0.000 0.273 226 L C 0.704 177.618 176.870 0.074 0.000 1.195 226 L CA 0.303 55.201 54.840 0.097 0.000 0.882 226 L CB 0.366 42.455 42.059 0.049 0.000 1.133 226 L HN 0.690 nan 8.230 nan 0.000 0.483 227 E N 4.725 124.965 120.200 0.066 0.000 2.217 227 E HA 0.117 4.467 4.350 0.000 0.000 0.279 227 E C -0.374 176.235 176.600 0.015 0.000 1.068 227 E CA -0.366 56.079 56.400 0.074 0.000 0.882 227 E CB 0.655 30.429 29.700 0.123 0.000 1.039 227 E HN 0.410 nan 8.360 nan 0.000 0.418 228 R N 1.111 121.608 120.500 -0.005 0.000 2.537 228 R HA 0.110 4.450 4.340 0.000 0.000 0.280 228 R C 1.101 177.356 176.300 -0.076 0.000 1.058 228 R CA 0.779 56.850 56.100 -0.048 0.000 1.057 228 R CB 0.466 30.743 30.300 -0.039 0.000 0.973 228 R HN 0.901 nan 8.270 nan 0.000 0.438 229 G N 2.273 111.009 108.800 -0.108 0.000 2.184 229 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 229 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 229 G C 0.207 175.015 174.900 -0.153 0.000 0.975 229 G CA -0.144 44.880 45.100 -0.126 0.000 0.642 229 G HN 0.512 nan 8.290 nan 0.000 0.536 230 L N 0.873 122.018 121.223 -0.130 0.000 2.701 230 L HA 0.464 4.804 4.340 0.000 0.000 0.237 230 L C 0.620 177.540 176.870 0.083 0.000 1.204 230 L CA -0.409 54.348 54.840 -0.137 0.000 1.109 230 L CB 0.499 42.448 42.059 -0.183 0.000 1.409 230 L HN 0.090 nan 8.230 nan 0.000 0.428 231 R N 0.891 121.399 120.500 0.014 0.000 2.371 231 R HA 0.430 4.770 4.340 0.000 0.000 0.312 231 R C 0.273 176.674 176.300 0.169 0.000 0.980 231 R CA -0.472 55.689 56.100 0.102 0.000 0.867 231 R CB 1.958 32.128 30.300 -0.216 0.000 1.163 231 R HN 0.395 nan 8.270 nan 0.000 0.492 232 G N 2.107 111.117 108.800 0.350 0.000 2.393 232 G HA2 0.259 4.219 3.960 0.000 0.000 0.311 232 G HA3 0.259 4.219 3.960 0.000 0.000 0.311 232 G C -0.346 174.750 174.900 0.326 0.000 1.067 232 G CA -0.040 45.228 45.100 0.281 0.000 1.000 232 G HN 0.345 nan 8.290 nan 0.000 0.422 233 T N 1.166 115.861 114.554 0.235 0.000 2.885 233 T HA 0.528 4.878 4.350 0.000 0.000 0.285 233 T C -1.061 173.773 174.700 0.223 0.000 1.019 233 T CA -0.281 61.962 62.100 0.238 0.000 1.010 233 T CB 1.608 70.587 68.868 0.185 0.000 1.022 233 T HN 0.706 nan 8.240 nan 0.000 0.466 234 H N 2.037 121.156 119.070 0.081 0.000 2.966 234 H HA 0.611 5.167 4.556 0.000 0.000 0.347 234 H C -1.381 173.931 175.328 -0.026 0.000 1.048 234 H CA -0.691 55.385 56.048 0.046 0.000 1.295 234 H CB 0.771 30.592 29.762 0.099 0.000 1.744 234 H HN 0.447 nan 8.280 nan 0.000 0.513 235 M N 4.021 123.276 119.600 -0.576 0.000 2.518 235 M HA 0.409 4.889 4.480 0.000 0.000 0.300 235 M C -1.146 174.824 176.300 -0.551 0.000 1.175 235 M CA -0.733 54.264 55.300 -0.505 0.000 0.890 235 M CB 3.027 35.442 32.600 -0.309 0.000 1.710 235 M HN 0.808 nan 8.290 nan 0.000 0.453 236 E N 0.884 120.860 120.200 -0.373 0.000 2.429 236 E HA 0.374 4.725 4.350 0.000 0.000 0.280 236 E C -1.577 174.932 176.600 -0.152 0.000 1.068 236 E CA -1.053 55.216 56.400 -0.219 0.000 0.837 236 E CB 1.407 31.028 29.700 -0.131 0.000 1.357 236 E HN 0.530 nan 8.360 nan 0.000 0.455 237 N N 1.056 119.689 118.700 -0.111 0.000 2.437 237 N HA 0.323 5.063 4.740 0.000 0.000 0.243 237 N C -0.936 174.498 175.510 -0.126 0.000 1.041 237 N CA -0.293 52.673 53.050 -0.141 0.000 0.940 237 N CB 1.121 39.543 38.487 -0.108 0.000 1.133 237 N HN 0.577 nan 8.380 nan 0.000 0.506 238 V N 1.369 121.170 119.914 -0.189 0.000 3.141 238 V HA 0.604 4.724 4.120 0.000 0.000 0.312 238 V C -1.001 174.912 176.094 -0.301 0.000 1.157 238 V CA -0.770 61.461 62.300 -0.115 0.000 1.041 238 V CB 1.671 33.512 31.823 0.031 0.000 1.071 238 V HN 0.392 nan 8.190 nan 0.000 0.441 239 Y N 1.258 121.541 120.300 -0.028 0.000 2.516 239 Y HA 0.331 4.881 4.550 0.000 0.000 0.341 239 Y C 1.226 177.234 175.900 0.181 0.000 0.912 239 Y CA -0.557 57.471 58.100 -0.119 0.000 1.167 239 Y CB 0.355 38.610 38.460 -0.342 0.000 1.195 239 Y HN 0.892 nan 8.280 nan 0.000 0.610 240 D N 0.105 120.713 120.400 0.347 0.000 2.162 240 D HA -0.098 4.542 4.640 0.000 0.000 0.203 240 D C 0.318 176.949 176.300 0.551 0.000 0.967 240 D CA 0.790 55.030 54.000 0.400 0.000 0.840 240 D CB 0.378 41.385 40.800 0.345 0.000 0.972 240 D HN 0.281 nan 8.370 nan 0.000 0.482 241 F N 0.496 120.697 119.950 0.419 0.000 2.623 241 F HA 0.464 4.992 4.527 0.000 0.000 0.323 241 F C -2.009 174.047 175.800 0.426 0.000 1.158 241 F CA -1.001 57.212 58.000 0.356 0.000 1.030 241 F CB 1.180 40.338 39.000 0.263 0.000 1.280 241 F HN -0.028 nan 8.300 nan 0.000 0.474 242 Y N 2.141 122.396 120.300 -0.075 0.000 2.713 242 Y HA 0.587 5.137 4.550 0.000 0.000 0.335 242 Y C -1.803 174.013 175.900 -0.139 0.000 1.222 242 Y CA -1.494 56.612 58.100 0.011 0.000 1.061 242 Y CB 1.542 40.096 38.460 0.156 0.000 1.314 242 Y HN 0.441 nan 8.280 nan 0.000 0.453 243 K N 2.179 122.596 120.400 0.029 0.000 2.762 243 K HA 0.283 4.603 4.320 0.000 0.000 0.180 243 K C -2.428 174.207 176.600 0.058 0.000 1.067 243 K CA -1.461 54.798 56.287 -0.045 0.000 0.973 243 K CB 1.234 33.737 32.500 0.005 0.000 1.290 243 K HN 0.515 nan 8.250 nan 0.000 0.604 244 P HA 0.027 nan 4.420 nan 0.000 0.252 244 P C -0.512 176.822 177.300 0.058 0.000 1.218 244 P CA 0.085 63.264 63.100 0.132 0.000 0.807 244 P CB 0.391 32.239 31.700 0.246 0.000 1.072 245 N N 1.323 120.029 118.700 0.009 0.000 2.555 245 N HA 0.144 4.884 4.740 0.000 0.000 0.244 245 N C 1.284 176.787 175.510 -0.012 0.000 1.114 245 N CA -0.065 52.981 53.050 -0.006 0.000 0.963 245 N CB 0.825 39.299 38.487 -0.022 0.000 1.276 245 N HN 0.131 nan 8.380 nan 0.000 0.510 246 L N 0.457 121.682 121.223 0.003 0.000 2.191 246 L HA -0.105 4.235 4.340 0.000 0.000 0.212 246 L C 1.871 178.738 176.870 -0.005 0.000 1.103 246 L CA 0.996 55.848 54.840 0.019 0.000 0.769 246 L CB -0.144 41.934 42.059 0.032 0.000 0.908 246 L HN 0.420 nan 8.230 nan 0.000 0.438 247 A N -1.453 121.341 122.820 -0.044 0.000 2.307 247 A HA 0.117 4.438 4.320 0.000 0.000 0.218 247 A C 1.006 178.393 177.584 -0.328 0.000 1.228 247 A CA 0.114 52.133 52.037 -0.031 0.000 0.857 247 A CB 0.003 18.951 19.000 -0.086 0.000 0.897 247 A HN 0.240 nan 8.150 nan 0.000 0.495 248 S N -0.992 114.531 115.700 -0.296 0.000 2.501 248 S HA 0.354 4.824 4.470 0.000 0.000 0.301 248 S C 0.531 175.003 174.600 -0.213 0.000 1.096 248 S CA -0.452 57.547 58.200 -0.336 0.000 1.063 248 S CB 1.405 64.530 63.200 -0.126 0.000 1.042 248 S HN 0.414 nan 8.310 nan 0.000 0.494 249 E N 2.049 122.174 120.200 -0.125 0.000 2.347 249 E HA -0.021 4.329 4.350 0.000 0.000 0.196 249 E C -0.586 176.014 176.600 0.001 0.000 1.008 249 E CA 0.668 57.128 56.400 0.101 0.000 0.852 249 E CB 0.146 29.886 29.700 0.066 0.000 0.783 249 E HN 0.625 nan 8.360 nan 0.000 0.505 250 Y N 1.048 121.376 120.300 0.047 0.000 2.304 250 Y HA 0.224 4.774 4.550 0.000 0.000 0.328 250 Y C -1.837 173.999 175.900 -0.106 0.000 1.123 250 Y CA -3.635 54.456 58.100 -0.016 0.000 1.218 250 Y CB 0.142 38.609 38.460 0.012 0.000 1.207 250 Y HN 0.001 nan 8.280 nan 0.000 0.495 251 P HA 0.304 nan 4.420 nan 0.000 0.278 251 P C -0.540 176.574 177.300 -0.310 0.000 1.258 251 P CA -0.318 62.555 63.100 -0.379 0.000 0.811 251 P CB 1.543 32.652 31.700 -0.984 0.000 1.063 252 I N 0.953 121.212 120.570 -0.517 0.000 2.371 252 I HA 0.284 4.454 4.170 0.000 0.000 0.290 252 I C 0.417 176.315 176.117 -0.366 0.000 1.028 252 I CA -0.519 60.508 61.300 -0.455 0.000 1.345 252 I CB 1.413 38.983 38.000 -0.715 0.000 1.407 252 I HN 0.057 nan 8.210 nan 0.000 0.501 253 V N 6.473 126.340 119.914 -0.078 0.000 2.686 253 V HA 0.379 4.499 4.120 0.000 0.000 0.306 253 V C -1.218 174.968 176.094 0.153 0.000 1.065 253 V CA -0.470 61.904 62.300 0.122 0.000 0.894 253 V CB 2.200 34.193 31.823 0.283 0.000 1.004 253 V HN 0.715 nan 8.190 nan 0.000 0.424 254 D N 4.517 125.048 120.400 0.219 0.000 2.443 254 D HA 0.403 5.043 4.640 0.000 0.000 0.221 254 D C 1.092 177.500 176.300 0.180 0.000 1.097 254 D CA 0.555 54.662 54.000 0.178 0.000 0.865 254 D CB 1.544 42.459 40.800 0.191 0.000 1.034 254 D HN 0.695 nan 8.370 nan 0.000 0.511 255 G N 2.917 111.801 108.800 0.139 0.000 2.491 255 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 255 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 255 G C 1.492 176.471 174.900 0.131 0.000 1.180 255 G CA 1.088 46.268 45.100 0.134 0.000 0.774 255 G HN 0.498 nan 8.290 nan 0.000 0.562 256 K N 0.060 120.529 120.400 0.116 0.000 2.032 256 K HA -0.025 4.295 4.320 0.000 0.000 0.209 256 K C 2.650 179.253 176.600 0.003 0.000 1.048 256 K CA 1.567 57.909 56.287 0.093 0.000 0.927 256 K CB -0.788 31.792 32.500 0.133 0.000 0.712 256 K HN 0.312 nan 8.250 nan 0.000 0.441 257 L N 1.531 122.793 121.223 0.066 0.000 2.083 257 L HA -0.051 4.289 4.340 0.000 0.000 0.209 257 L C 2.554 179.486 176.870 0.103 0.000 1.083 257 L CA 2.720 57.604 54.840 0.074 0.000 0.752 257 L CB -0.904 41.234 42.059 0.132 0.000 0.899 257 L HN 0.593 nan 8.230 nan 0.000 0.433 258 S N -0.849 114.950 115.700 0.165 0.000 2.382 258 S HA -0.188 4.282 4.470 0.000 0.000 0.228 258 S C 2.071 176.745 174.600 0.122 0.000 1.027 258 S CA 1.543 59.877 58.200 0.223 0.000 0.991 258 S CB -0.962 62.423 63.200 0.309 0.000 0.823 258 S HN 0.506 nan 8.310 nan 0.000 0.469 259 I N 1.748 122.343 120.570 0.042 0.000 2.202 259 I HA -0.191 3.979 4.170 0.000 0.000 0.242 259 I C 3.039 179.074 176.117 -0.137 0.000 1.091 259 I CA 1.475 62.740 61.300 -0.058 0.000 1.368 259 I CB -0.470 37.510 38.000 -0.034 0.000 1.058 259 I HN 0.373 nan 8.210 nan 0.000 0.410 260 Q N -0.202 119.464 119.800 -0.223 0.000 2.084 260 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 260 Q C 2.509 178.491 176.000 -0.031 0.000 0.978 260 Q CA 1.834 57.517 55.803 -0.201 0.000 0.844 260 Q CB -0.286 28.325 28.738 -0.211 0.000 0.898 260 Q HN 0.573 nan 8.270 nan 0.000 0.426 261 C N -0.461 118.865 119.300 0.044 0.000 2.446 261 C HA -0.135 4.325 4.460 0.000 0.000 0.277 261 C C 2.420 177.445 174.990 0.059 0.000 1.275 261 C CA 0.383 59.483 59.018 0.136 0.000 1.727 261 C CB -0.957 26.942 27.740 0.265 0.000 2.010 261 C HN 0.555 nan 8.230 nan 0.000 0.486 262 Y N 1.481 121.561 120.300 -0.366 0.000 2.128 262 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 262 Y C 2.241 178.008 175.900 -0.222 0.000 1.154 262 Y CA 1.654 59.312 58.100 -0.738 0.000 1.149 262 Y CB -0.279 37.812 38.460 -0.615 0.000 0.976 262 Y HN 0.214 nan 8.280 nan 0.000 0.505 263 L N -0.042 121.277 121.223 0.160 0.000 2.093 263 L HA -0.178 4.162 4.340 0.000 0.000 0.208 263 L C 2.694 179.580 176.870 0.026 0.000 1.085 263 L CA 1.545 56.444 54.840 0.099 0.000 0.755 263 L CB -0.543 41.546 42.059 0.049 0.000 0.904 263 L HN 0.186 nan 8.230 nan 0.000 0.435 264 R N 0.594 121.115 120.500 0.035 0.000 2.075 264 R HA -0.151 4.189 4.340 0.000 0.000 0.232 264 R C 2.354 178.661 176.300 0.012 0.000 1.126 264 R CA 1.387 57.500 56.100 0.023 0.000 0.963 264 R CB -0.243 30.085 30.300 0.046 0.000 0.858 264 R HN 0.295 nan 8.270 nan 0.000 0.435 265 A N 1.237 124.136 122.820 0.132 0.000 1.933 265 A HA -0.167 4.153 4.320 0.000 0.000 0.218 265 A C 2.040 179.730 177.584 0.177 0.000 1.175 265 A CA 1.304 53.508 52.037 0.278 0.000 0.628 265 A CB -0.609 18.746 19.000 0.592 0.000 0.814 265 A HN 0.408 nan 8.150 nan 0.000 0.444 266 L N 0.263 121.440 121.223 -0.077 0.000 2.017 266 L HA -0.179 4.161 4.340 0.000 0.000 0.208 266 L C 1.718 178.498 176.870 -0.149 0.000 1.073 266 L CA 2.577 57.126 54.840 -0.485 0.000 0.745 266 L CB -0.743 40.955 42.059 -0.602 0.000 0.894 266 L HN 0.359 nan 8.230 nan 0.000 0.432 267 D N -0.502 119.858 120.400 -0.066 0.000 2.106 267 D HA -0.193 4.447 4.640 0.000 0.000 0.191 267 D C 2.263 178.555 176.300 -0.014 0.000 0.997 267 D CA 1.220 55.215 54.000 -0.009 0.000 0.834 267 D CB -0.221 40.570 40.800 -0.015 0.000 0.956 267 D HN 0.299 nan 8.370 nan 0.000 0.448 268 R N 0.267 120.721 120.500 -0.077 0.000 2.075 268 R HA -0.036 4.304 4.340 0.000 0.000 0.232 268 R C 2.583 178.892 176.300 0.014 0.000 1.126 268 R CA 0.537 56.563 56.100 -0.124 0.000 0.963 268 R CB -1.183 28.841 30.300 -0.460 0.000 0.858 268 R HN 0.296 nan 8.270 nan 0.000 0.435 269 C N -0.182 119.198 119.300 0.134 0.000 2.440 269 C HA -0.085 4.375 4.460 0.000 0.000 0.278 269 C C 2.544 177.611 174.990 0.129 0.000 1.295 269 C CA 0.047 59.222 59.018 0.262 0.000 1.738 269 C CB -1.107 26.962 27.740 0.548 0.000 1.987 269 C HN 0.429 nan 8.230 nan 0.000 0.492 270 Y N 1.982 122.168 120.300 -0.190 0.000 2.200 270 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 270 Y C 2.585 178.315 175.900 -0.283 0.000 1.137 270 Y CA 1.982 59.775 58.100 -0.512 0.000 1.163 270 Y CB -0.883 37.316 38.460 -0.434 0.000 0.988 270 Y HN 0.269 nan 8.280 nan 0.000 0.518 271 T N -1.159 113.296 114.554 -0.164 0.000 2.746 271 T HA -0.210 4.140 4.350 0.000 0.000 0.267 271 T C 2.222 176.810 174.700 -0.187 0.000 1.039 271 T CA 1.663 63.639 62.100 -0.208 0.000 1.142 271 T CB -0.596 68.204 68.868 -0.113 0.000 0.866 271 T HN 0.383 nan 8.240 nan 0.000 0.444 272 S N -0.085 115.558 115.700 -0.094 0.000 2.356 272 S HA -0.143 4.327 4.470 0.000 0.000 0.223 272 S C 1.871 176.405 174.600 -0.110 0.000 1.032 272 S CA 1.223 59.384 58.200 -0.064 0.000 1.005 272 S CB -0.574 62.644 63.200 0.030 0.000 0.867 272 S HN 0.610 nan 8.310 nan 0.000 0.449 273 Y N 1.975 122.130 120.300 -0.242 0.000 2.128 273 Y HA -0.109 4.441 4.550 -0.000 0.000 0.284 273 Y C 2.435 178.020 175.900 -0.526 0.000 1.154 273 Y CA 2.009 59.914 58.100 -0.324 0.000 1.149 273 Y CB -0.292 37.962 38.460 -0.343 0.000 0.976 273 Y HN 0.193 nan 8.280 nan 0.000 0.505 274 R N -0.143 120.067 120.500 -0.483 0.000 2.091 274 R HA -0.189 4.151 4.340 0.000 0.000 0.238 274 R C 2.581 178.603 176.300 -0.464 0.000 1.136 274 R CA 1.722 57.472 56.100 -0.584 0.000 0.959 274 R CB -0.416 29.567 30.300 -0.528 0.000 0.856 274 R HN 0.128 nan 8.270 nan 0.000 0.437 275 K N 1.390 121.585 120.400 -0.342 0.000 2.057 275 K HA -0.161 4.159 4.320 0.000 0.000 0.207 275 K C 1.814 178.235 176.600 -0.298 0.000 1.049 275 K CA 1.663 57.796 56.287 -0.257 0.000 0.931 275 K CB -0.100 32.292 32.500 -0.180 0.000 0.714 275 K HN 0.305 nan 8.250 nan 0.000 0.440 276 K N -0.195 119.988 120.400 -0.361 0.000 2.057 276 K HA 0.095 4.415 4.320 0.000 0.000 0.206 276 K C 2.285 178.599 176.600 -0.478 0.000 1.050 276 K CA 1.658 57.727 56.287 -0.363 0.000 0.935 276 K CB -0.314 31.984 32.500 -0.337 0.000 0.715 276 K HN 0.323 nan 8.250 nan 0.000 0.439 277 I N 1.299 121.425 120.570 -0.739 0.000 2.439 277 I HA -0.278 3.892 4.170 0.000 0.000 0.251 277 I C 2.021 177.604 176.117 -0.890 0.000 1.139 277 I CA 1.251 62.011 61.300 -0.902 0.000 1.438 277 I CB 0.124 37.383 38.000 -1.236 0.000 1.085 277 I HN 0.229 nan 8.210 nan 0.000 0.427 278 Q N 0.340 119.756 119.800 -0.640 0.000 2.124 278 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 278 Q C 1.846 177.767 176.000 -0.133 0.000 0.977 278 Q CA 1.578 57.194 55.803 -0.311 0.000 0.850 278 Q CB -0.075 28.564 28.738 -0.165 0.000 0.901 278 Q HN 0.500 nan 8.270 nan 0.000 0.429 279 N N 0.543 119.135 118.700 -0.180 0.000 2.120 279 N HA -0.154 4.586 4.740 0.000 0.000 0.188 279 N C 1.597 177.071 175.510 -0.059 0.000 1.024 279 N CA 1.152 54.142 53.050 -0.099 0.000 0.852 279 N CB -0.119 38.299 38.487 -0.116 0.000 1.003 279 N HN 0.316 nan 8.380 nan 0.000 0.424 280 Q N -0.838 118.894 119.800 -0.114 0.000 2.084 280 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 280 Q C 1.682 177.773 176.000 0.151 0.000 0.978 280 Q CA 1.023 56.811 55.803 -0.025 0.000 0.844 280 Q CB -0.171 28.517 28.738 -0.084 0.000 0.898 280 Q HN 0.458 nan 8.270 nan 0.000 0.426 281 W N 1.453 122.738 121.300 -0.025 0.000 2.358 281 W HA -0.101 4.559 4.660 0.000 0.000 0.303 281 W C 1.958 178.473 176.519 -0.007 0.000 1.208 281 W CA 0.712 58.056 57.345 -0.003 0.000 1.274 281 W CB -0.529 28.940 29.460 0.016 0.000 1.138 281 W HN 0.144 nan 8.180 nan 0.000 0.515 282 K N 0.033 120.562 120.400 0.215 0.000 2.057 282 K HA -0.201 4.119 4.320 0.000 0.000 0.207 282 K C 1.970 178.616 176.600 0.077 0.000 1.049 282 K CA 1.636 57.992 56.287 0.115 0.000 0.931 282 K CB -0.510 32.030 32.500 0.067 0.000 0.714 282 K HN 0.198 nan 8.250 nan 0.000 0.440 283 Q N -0.212 119.628 119.800 0.066 0.000 2.226 283 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 283 Q C 1.624 177.654 176.000 0.051 0.000 0.975 283 Q CA 1.286 57.116 55.803 0.044 0.000 0.866 283 Q CB 0.009 28.764 28.738 0.030 0.000 0.915 283 Q HN 0.309 nan 8.270 nan 0.000 0.440 284 A N -0.309 122.559 122.820 0.079 0.000 2.307 284 A HA 0.375 4.695 4.320 0.000 0.000 0.218 284 A C 1.204 178.811 177.584 0.038 0.000 1.228 284 A CA 0.574 52.648 52.037 0.062 0.000 0.857 284 A CB -0.069 18.983 19.000 0.087 0.000 0.897 284 A HN 0.395 nan 8.150 nan 0.000 0.495 285 G N -1.025 107.801 108.800 0.043 0.000 2.142 285 G HA2 -0.123 3.837 3.960 0.000 0.000 0.225 285 G HA3 -0.123 3.837 3.960 0.000 0.000 0.225 285 G C 0.106 175.015 174.900 0.016 0.000 1.015 285 G CA 0.414 45.528 45.100 0.024 0.000 0.716 285 G HN 1.320 nan 8.290 nan 0.000 0.508 286 S N -0.891 114.835 115.700 0.042 0.000 2.561 286 S HA 0.605 5.075 4.470 0.000 0.000 0.303 286 S C 0.245 174.904 174.600 0.099 0.000 1.110 286 S CA -0.081 58.133 58.200 0.025 0.000 1.034 286 S CB 1.371 64.527 63.200 -0.074 0.000 1.010 286 S HN 0.105 nan 8.310 nan 0.000 0.482 287 D N 2.149 122.592 120.400 0.071 0.000 2.349 287 D HA 0.132 4.772 4.640 0.000 0.000 0.214 287 D C 0.751 177.125 176.300 0.123 0.000 1.063 287 D CA -0.046 54.009 54.000 0.093 0.000 0.847 287 D CB 0.274 41.105 40.800 0.052 0.000 0.933 287 D HN 0.639 nan 8.370 nan 0.000 0.513 288 R N 1.158 121.735 120.500 0.130 0.000 2.643 288 R HA 0.332 4.672 4.340 0.000 0.000 0.270 288 R C -2.461 174.022 176.300 0.306 0.000 1.061 288 R CA -1.186 55.002 56.100 0.146 0.000 1.107 288 R CB -0.467 29.857 30.300 0.039 0.000 0.999 288 R HN -0.137 nan 8.270 nan 0.000 0.460 289 P HA 0.080 nan 4.420 nan 0.000 0.282 289 P C -1.190 176.349 177.300 0.397 0.000 1.249 289 P CA -0.542 62.712 63.100 0.258 0.000 0.806 289 P CB 0.523 32.310 31.700 0.145 0.000 0.984 290 F N 2.572 122.634 119.950 0.186 0.000 2.427 290 F HA 0.416 4.943 4.527 0.000 0.000 0.352 290 F C 0.526 176.416 175.800 0.151 0.000 1.100 290 F CA 0.721 58.833 58.000 0.186 0.000 1.191 290 F CB 0.730 39.641 39.000 -0.149 0.000 1.128 290 F HN 0.443 nan 8.300 nan 0.000 0.533 291 T N 2.739 117.156 114.554 -0.229 0.000 2.804 291 T HA 0.340 4.690 4.350 0.000 0.000 0.290 291 T C 0.844 175.460 174.700 -0.140 0.000 1.099 291 T CA -0.889 61.224 62.100 0.021 0.000 1.011 291 T CB 0.939 69.880 68.868 0.122 0.000 1.291 291 T HN 0.614 nan 8.240 nan 0.000 0.523 292 L N 0.449 121.758 121.223 0.143 0.000 2.261 292 L HA -0.074 4.266 4.340 0.000 0.000 0.216 292 L C 1.820 178.691 176.870 0.002 0.000 1.114 292 L CA 1.274 56.185 54.840 0.119 0.000 0.777 292 L CB -0.594 41.564 42.059 0.164 0.000 0.910 292 L HN 0.678 nan 8.230 nan 0.000 0.440 293 D N -0.117 120.262 120.400 -0.034 0.000 2.309 293 D HA -0.151 4.489 4.640 0.000 0.000 0.212 293 D C 1.376 177.619 176.300 -0.095 0.000 0.968 293 D CA 0.982 54.951 54.000 -0.051 0.000 0.882 293 D CB -0.090 40.689 40.800 -0.036 0.000 0.918 293 D HN 0.371 nan 8.370 nan 0.000 0.503 294 D N -0.177 120.092 120.400 -0.217 0.000 2.339 294 D HA 0.068 4.708 4.640 0.000 0.000 0.217 294 D C 0.373 176.675 176.300 0.003 0.000 1.050 294 D CA 0.098 53.990 54.000 -0.180 0.000 0.856 294 D CB 1.005 41.543 40.800 -0.437 0.000 0.922 294 D HN 0.208 nan 8.370 nan 0.000 0.518 295 L N 0.928 122.164 121.223 0.021 0.000 2.322 295 L HA 0.220 4.560 4.340 0.000 0.000 0.281 295 L C 1.024 177.877 176.870 -0.029 0.000 1.014 295 L CA -0.526 54.386 54.840 0.119 0.000 0.815 295 L CB 2.238 44.418 42.059 0.202 0.000 1.247 295 L HN -0.383 nan 8.230 nan 0.000 0.421 296 Q N 1.683 121.415 119.800 -0.114 0.000 2.250 296 Q HA 0.137 4.477 4.340 0.000 0.000 0.200 296 Q C -1.074 174.422 176.000 -0.840 0.000 0.941 296 Q CA 1.229 56.746 55.803 -0.477 0.000 0.872 296 Q CB 0.309 28.711 28.738 -0.560 0.000 0.965 296 Q HN 0.461 nan 8.270 nan 0.000 0.480 297 Y N -1.485 118.827 120.300 0.019 0.000 2.562 297 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 297 Y C -0.899 174.997 175.900 -0.007 0.000 1.045 297 Y CA -1.428 56.670 58.100 -0.002 0.000 1.028 297 Y CB 1.638 40.081 38.460 -0.029 0.000 1.297 297 Y HN -0.149 nan 8.280 nan 0.000 0.463 298 M N 4.529 124.205 119.600 0.127 0.000 2.206 298 M HA 0.607 5.087 4.480 0.000 0.000 0.272 298 M C -1.981 174.265 176.300 -0.089 0.000 1.012 298 M CA -0.672 54.597 55.300 -0.052 0.000 0.986 298 M CB 1.220 33.827 32.600 0.011 0.000 1.740 298 M HN 0.540 nan 8.290 nan 0.000 0.472 299 I N 0.427 120.825 120.570 -0.286 0.000 2.740 299 I HA 0.839 5.009 4.170 0.000 0.000 0.303 299 I C -1.629 174.283 176.117 -0.341 0.000 1.044 299 I CA -0.683 60.536 61.300 -0.135 0.000 1.064 299 I CB 2.100 40.054 38.000 -0.076 0.000 1.249 299 I HN 0.626 nan 8.210 nan 0.000 0.433 300 F N 1.032 120.991 119.950 0.016 0.000 2.599 300 F HA 0.359 4.886 4.527 -0.000 0.000 0.311 300 F C 0.000 175.867 175.800 0.111 0.000 1.076 300 F CA -0.901 57.176 58.000 0.129 0.000 0.937 300 F CB 1.374 40.514 39.000 0.234 0.000 1.282 300 F HN 0.625 nan 8.300 nan 0.000 0.460 301 H N 0.822 120.064 119.070 0.286 0.000 3.125 301 H HA 0.188 4.744 4.556 0.000 0.000 0.310 301 H C -0.765 174.764 175.328 0.335 0.000 0.980 301 H CA 0.510 56.708 56.048 0.249 0.000 1.422 301 H CB 0.478 30.386 29.762 0.243 0.000 1.432 301 H HN 0.505 nan 8.280 nan 0.000 0.577 302 T N 9.669 123.953 114.554 -0.449 0.000 3.060 302 T HA 0.153 4.503 4.350 0.000 0.000 0.367 302 T C -1.833 172.629 174.700 -0.396 0.000 1.229 302 T CA -1.091 60.812 62.100 -0.328 0.000 1.104 302 T CB 1.279 70.078 68.868 -0.116 0.000 1.083 302 T HN 0.621 nan 8.240 nan 0.000 0.524 303 P HA 0.050 nan 4.420 nan 0.000 0.219 303 P C 0.015 177.414 177.300 0.164 0.000 1.150 303 P CA 0.784 63.862 63.100 -0.036 0.000 0.814 303 P CB -0.010 31.731 31.700 0.068 0.000 0.787 304 F N -5.612 114.272 119.950 -0.111 0.000 2.744 304 F HA 0.377 4.904 4.527 0.000 0.000 0.311 304 F C 0.821 176.554 175.800 -0.111 0.000 1.144 304 F CA -1.206 56.736 58.000 -0.098 0.000 0.938 304 F CB -0.473 38.475 39.000 -0.088 0.000 1.292 304 F HN -0.419 nan 8.300 nan 0.000 0.444 305 C N 0.428 119.750 119.300 0.038 0.000 2.440 305 C HA -0.071 4.389 4.460 0.000 0.000 0.278 305 C C 2.714 177.647 174.990 -0.096 0.000 1.295 305 C CA 1.498 60.492 59.018 -0.040 0.000 1.738 305 C CB -0.834 26.915 27.740 0.014 0.000 1.987 305 C HN 0.972 nan 8.230 nan 0.000 0.492 306 K N 1.172 121.581 120.400 0.015 0.000 2.103 306 K HA -0.165 4.155 4.320 0.000 0.000 0.207 306 K C 1.922 178.365 176.600 -0.261 0.000 1.048 306 K CA 1.570 57.834 56.287 -0.039 0.000 0.930 306 K CB -0.513 32.089 32.500 0.171 0.000 0.716 306 K HN 0.368 nan 8.250 nan 0.000 0.444 307 M N -0.299 118.900 119.600 -0.668 0.000 2.108 307 M HA -0.129 4.351 4.480 0.000 0.000 0.261 307 M C 1.576 177.499 176.300 -0.627 0.000 1.066 307 M CA 1.584 56.361 55.300 -0.871 0.000 1.107 307 M CB -0.189 31.475 32.600 -1.561 0.000 1.356 307 M HN 0.016 nan 8.290 nan 0.000 0.406 308 V N -0.140 119.450 119.914 -0.540 0.000 2.453 308 V HA -0.242 3.878 4.120 0.000 0.000 0.247 308 V C 2.403 178.246 176.094 -0.418 0.000 1.048 308 V CA 2.059 64.041 62.300 -0.531 0.000 1.049 308 V CB -0.904 30.726 31.823 -0.322 0.000 0.672 308 V HN 0.635 nan 8.190 nan 0.000 0.457 309 Q N 0.167 119.773 119.800 -0.323 0.000 2.096 309 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 309 Q C 2.276 178.034 176.000 -0.403 0.000 0.982 309 Q CA 1.742 57.206 55.803 -0.564 0.000 0.850 309 Q CB -0.033 28.198 28.738 -0.845 0.000 0.901 309 Q HN 0.581 nan 8.270 nan 0.000 0.422 310 K N -0.469 119.729 120.400 -0.337 0.000 2.211 310 K HA -0.039 4.281 4.320 0.000 0.000 0.203 310 K C 2.167 178.635 176.600 -0.219 0.000 1.050 310 K CA 1.173 57.312 56.287 -0.248 0.000 0.945 310 K CB 0.119 32.501 32.500 -0.197 0.000 0.732 310 K HN 0.077 nan 8.250 nan 0.000 0.451 311 S N 1.359 116.870 115.700 -0.315 0.000 2.371 311 S HA -0.087 4.383 4.470 0.000 0.000 0.224 311 S C 1.772 176.275 174.600 -0.162 0.000 1.029 311 S CA 0.650 58.691 58.200 -0.265 0.000 0.978 311 S CB -0.118 62.820 63.200 -0.436 0.000 0.833 311 S HN 0.157 nan 8.310 nan 0.000 0.466 312 L N 2.095 123.195 121.223 -0.204 0.000 2.083 312 L HA 0.029 4.369 4.340 0.000 0.000 0.209 312 L C 2.342 179.246 176.870 0.058 0.000 1.083 312 L CA 1.706 56.601 54.840 0.091 0.000 0.752 312 L CB -0.971 41.223 42.059 0.224 0.000 0.899 312 L HN 0.252 nan 8.230 nan 0.000 0.433 313 A N -0.455 122.349 122.820 -0.027 0.000 1.940 313 A HA -0.269 4.051 4.320 0.000 0.000 0.219 313 A C 2.430 180.028 177.584 0.022 0.000 1.176 313 A CA 1.829 53.851 52.037 -0.024 0.000 0.631 313 A CB -0.603 18.331 19.000 -0.110 0.000 0.814 313 A HN 0.464 nan 8.150 nan 0.000 0.446 314 R N 0.025 120.530 120.500 0.008 0.000 2.096 314 R HA 0.012 4.352 4.340 0.000 0.000 0.235 314 R C 1.852 178.205 176.300 0.089 0.000 1.127 314 R CA 1.505 57.645 56.100 0.067 0.000 0.968 314 R CB -0.763 29.553 30.300 0.028 0.000 0.861 314 R HN 0.520 nan 8.270 nan 0.000 0.440 315 L N -0.264 120.968 121.223 0.015 0.000 2.046 315 L HA -0.141 4.199 4.340 0.000 0.000 0.208 315 L C 2.635 179.540 176.870 0.057 0.000 1.077 315 L CA 1.694 56.469 54.840 -0.108 0.000 0.747 315 L CB -0.420 41.497 42.059 -0.237 0.000 0.896 315 L HN 0.341 nan 8.230 nan 0.000 0.432 316 M N -1.020 118.661 119.600 0.134 0.000 2.159 316 M HA -0.267 4.213 4.480 0.000 0.000 0.263 316 M C 2.243 178.703 176.300 0.267 0.000 1.063 316 M CA 1.821 57.254 55.300 0.221 0.000 1.110 316 M CB -0.113 32.620 32.600 0.221 0.000 1.374 316 M HN 0.167 nan 8.290 nan 0.000 0.411 317 F N 1.273 121.263 119.950 0.068 0.000 2.171 317 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 317 F C 2.216 178.091 175.800 0.125 0.000 1.090 317 F CA 1.376 59.432 58.000 0.094 0.000 1.293 317 F CB -0.825 38.203 39.000 0.048 0.000 1.013 317 F HN 0.304 nan 8.300 nan 0.000 0.486 318 N N 0.627 119.400 118.700 0.122 0.000 2.120 318 N HA -0.180 4.560 4.740 0.000 0.000 0.188 318 N C 1.454 176.997 175.510 0.056 0.000 1.024 318 N CA 1.626 54.708 53.050 0.054 0.000 0.852 318 N CB -0.357 38.255 38.487 0.209 0.000 1.003 318 N HN 0.244 nan 8.380 nan 0.000 0.424 319 D N 0.029 120.527 120.400 0.164 0.000 2.104 319 D HA -0.162 4.478 4.640 0.000 0.000 0.194 319 D C 1.700 177.939 176.300 -0.102 0.000 0.994 319 D CA 0.673 54.754 54.000 0.135 0.000 0.830 319 D CB -0.605 40.359 40.800 0.273 0.000 0.959 319 D HN 0.285 nan 8.370 nan 0.000 0.452 320 F N 1.278 120.958 119.950 -0.451 0.000 2.102 320 F HA -0.116 4.411 4.527 0.000 0.000 0.298 320 F C 2.087 177.632 175.800 -0.425 0.000 1.105 320 F CA 1.219 58.765 58.000 -0.755 0.000 1.239 320 F CB -0.434 38.191 39.000 -0.625 0.000 0.991 320 F HN -0.103 nan 8.300 nan 0.000 0.474 321 L N -0.538 120.328 121.223 -0.595 0.000 2.201 321 L HA -0.156 4.184 4.340 0.000 0.000 0.212 321 L C 2.211 178.833 176.870 -0.413 0.000 1.105 321 L CA 1.164 55.618 54.840 -0.644 0.000 0.775 321 L CB -0.701 41.020 42.059 -0.562 0.000 0.913 321 L HN 0.107 nan 8.230 nan 0.000 0.440 322 S N -0.478 115.053 115.700 -0.282 0.000 2.528 322 S HA 0.199 4.670 4.470 0.000 0.000 0.219 322 S C 0.942 175.456 174.600 -0.144 0.000 0.985 322 S CA 0.146 58.243 58.200 -0.171 0.000 0.914 322 S CB 0.004 63.146 63.200 -0.097 0.000 0.776 322 S HN 0.362 nan 8.310 nan 0.000 0.526 323 A N 2.176 124.882 122.820 -0.192 0.000 2.304 323 A HA 0.600 4.920 4.320 0.000 0.000 0.271 323 A C 0.692 178.217 177.584 -0.098 0.000 1.091 323 A CA -0.551 51.433 52.037 -0.089 0.000 0.812 323 A CB 0.230 19.220 19.000 -0.018 0.000 1.056 323 A HN 0.396 nan 8.150 nan 0.000 0.489 324 S N 0.545 116.231 115.700 -0.024 0.000 2.584 324 S HA 0.152 4.622 4.470 0.000 0.000 0.270 324 S C 1.404 175.993 174.600 -0.019 0.000 1.346 324 S CA 0.216 58.403 58.200 -0.022 0.000 1.018 324 S CB 0.888 64.094 63.200 0.009 0.000 0.899 324 S HN 1.716 nan 8.310 nan 0.000 0.542 325 S N 1.273 116.959 115.700 -0.023 0.000 2.374 325 S HA -0.230 4.240 4.470 0.000 0.000 0.227 325 S C 1.252 175.876 174.600 0.040 0.000 1.037 325 S CA 1.950 60.147 58.200 -0.005 0.000 1.024 325 S CB -1.047 62.151 63.200 -0.005 0.000 0.861 325 S HN 0.788 nan 8.310 nan 0.000 0.456 326 D N 0.815 121.238 120.400 0.039 0.000 2.097 326 D HA -0.041 4.599 4.640 0.000 0.000 0.195 326 D C 2.201 178.553 176.300 0.087 0.000 0.989 326 D CA 1.838 55.870 54.000 0.054 0.000 0.827 326 D CB -1.047 39.777 40.800 0.039 0.000 0.966 326 D HN 0.498 nan 8.370 nan 0.000 0.456 327 T N 1.023 115.638 114.554 0.102 0.000 2.788 327 T HA -0.147 4.203 4.350 0.000 0.000 0.268 327 T C 1.959 176.834 174.700 0.292 0.000 1.044 327 T CA 1.002 63.201 62.100 0.164 0.000 1.139 327 T CB -0.153 68.822 68.868 0.178 0.000 0.867 327 T HN 0.253 nan 8.240 nan 0.000 0.454 328 Q N 0.585 120.551 119.800 0.277 0.000 2.061 328 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 328 Q C 2.847 179.082 176.000 0.392 0.000 0.984 328 Q CA 1.945 58.007 55.803 0.431 0.000 0.846 328 Q CB -0.525 28.332 28.738 0.198 0.000 0.902 328 Q HN 0.725 nan 8.270 nan 0.000 0.421 329 T N -1.382 113.307 114.554 0.224 0.000 2.821 329 T HA -0.134 4.216 4.350 0.000 0.000 0.267 329 T C 2.134 176.909 174.700 0.125 0.000 1.046 329 T CA 1.464 63.660 62.100 0.160 0.000 1.139 329 T CB -0.366 68.563 68.868 0.101 0.000 0.871 329 T HN 0.331 nan 8.240 nan 0.000 0.454 330 S N 1.837 117.602 115.700 0.109 0.000 2.357 330 S HA 0.154 4.625 4.470 0.000 0.000 0.221 330 S C 1.988 176.594 174.600 0.010 0.000 1.031 330 S CA 0.732 58.964 58.200 0.054 0.000 0.982 330 S CB -0.645 62.580 63.200 0.040 0.000 0.853 330 S HN 0.529 nan 8.310 nan 0.000 0.458 331 L N -1.534 119.678 121.223 -0.017 0.000 2.609 331 L HA 0.364 4.704 4.340 0.000 0.000 0.230 331 L C 0.222 176.846 176.870 -0.411 0.000 1.087 331 L CA 0.277 54.955 54.840 -0.270 0.000 0.874 331 L CB 0.171 41.949 42.059 -0.468 0.000 1.114 331 L HN 0.269 nan 8.230 nan 0.000 0.488 332 Y N -0.483 119.893 120.300 0.127 0.000 2.634 332 Y HA 0.250 4.800 4.550 0.000 0.000 0.292 332 Y C 1.770 177.697 175.900 0.044 0.000 0.996 332 Y CA -0.267 57.889 58.100 0.094 0.000 1.165 332 Y CB -0.250 38.341 38.460 0.217 0.000 1.194 332 Y HN -0.058 nan 8.280 nan 0.000 0.585 333 K N 0.395 120.872 120.400 0.129 0.000 2.074 333 K HA -0.138 4.182 4.320 0.000 0.000 0.209 333 K C 2.151 178.787 176.600 0.061 0.000 1.048 333 K CA 1.732 58.074 56.287 0.092 0.000 0.926 333 K CB -1.376 31.155 32.500 0.051 0.000 0.713 333 K HN 0.646 nan 8.250 nan 0.000 0.444 334 G N -0.165 108.665 108.800 0.049 0.000 2.679 334 G HA2 0.130 4.090 3.960 0.000 0.000 0.212 334 G HA3 0.130 4.090 3.960 0.000 0.000 0.212 334 G C 1.363 176.298 174.900 0.059 0.000 1.137 334 G CA 0.715 45.842 45.100 0.044 0.000 0.787 334 G HN 0.441 nan 8.290 nan 0.000 0.534 335 L N -0.624 120.578 121.223 -0.034 0.000 2.664 335 L HA 0.246 4.586 4.340 0.000 0.000 0.233 335 L C 2.172 178.971 176.870 -0.119 0.000 1.113 335 L CA 0.002 54.743 54.840 -0.166 0.000 0.896 335 L CB 0.091 41.642 42.059 -0.847 0.000 1.163 335 L HN 0.168 nan 8.230 nan 0.000 0.497 336 E N 1.395 121.611 120.200 0.027 0.000 2.160 336 E HA -0.214 4.136 4.350 0.000 0.000 0.195 336 E C 2.150 178.785 176.600 0.058 0.000 0.991 336 E CA 1.209 57.730 56.400 0.202 0.000 0.810 336 E CB 0.001 29.794 29.700 0.155 0.000 0.742 336 E HN 0.496 nan 8.360 nan 0.000 0.466 337 A N 0.230 122.917 122.820 -0.223 0.000 2.178 337 A HA -0.106 4.214 4.320 0.000 0.000 0.218 337 A C 1.099 178.333 177.584 -0.584 0.000 1.157 337 A CA 0.862 52.595 52.037 -0.508 0.000 0.689 337 A CB -0.274 18.225 19.000 -0.835 0.000 0.787 337 A HN 0.173 nan 8.150 nan 0.000 0.465 338 F N -1.550 118.494 119.950 0.156 0.000 2.698 338 F HA 0.304 4.831 4.527 0.000 0.000 0.304 338 F C 1.941 177.994 175.800 0.422 0.000 1.108 338 F CA -0.309 57.827 58.000 0.227 0.000 1.263 338 F CB -0.216 38.873 39.000 0.149 0.000 1.013 338 F HN 0.142 nan 8.300 nan 0.000 0.532 339 G N 0.291 109.388 108.800 0.495 0.000 2.498 339 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 339 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 339 G C 1.746 176.763 174.900 0.194 0.000 1.119 339 G CA 0.879 46.218 45.100 0.398 0.000 0.766 339 G HN 0.508 nan 8.290 nan 0.000 0.552 340 G N -0.397 108.527 108.800 0.207 0.000 3.126 340 G HA2 0.432 4.392 3.960 0.000 0.000 0.224 340 G HA3 0.432 4.392 3.960 0.000 0.000 0.224 340 G C 0.558 175.559 174.900 0.167 0.000 1.142 340 G CA -0.422 44.757 45.100 0.133 0.000 0.759 340 G HN 0.323 nan 8.290 nan 0.000 0.550 341 L N -0.073 121.319 121.223 0.283 0.000 2.448 341 L HA 0.536 4.876 4.340 0.000 0.000 0.258 341 L C 0.108 177.146 176.870 0.279 0.000 1.104 341 L CA -1.006 54.014 54.840 0.300 0.000 0.800 341 L CB 1.002 43.295 42.059 0.389 0.000 1.241 341 L HN -0.146 nan 8.230 nan 0.000 0.472 342 K N 0.480 121.037 120.400 0.262 0.000 2.166 342 K HA 0.370 4.690 4.320 0.000 0.000 0.245 342 K C 0.840 177.641 176.600 0.335 0.000 0.967 342 K CA -0.709 55.700 56.287 0.202 0.000 0.863 342 K CB 1.767 34.342 32.500 0.125 0.000 1.107 342 K HN 0.460 nan 8.250 nan 0.000 0.436 343 L N 1.117 122.477 121.223 0.228 0.000 2.043 343 L HA -0.271 4.069 4.340 0.000 0.000 0.212 343 L C 1.610 178.621 176.870 0.235 0.000 1.075 343 L CA 1.611 56.626 54.840 0.291 0.000 0.752 343 L CB -0.246 41.892 42.059 0.131 0.000 0.891 343 L HN 0.609 nan 8.230 nan 0.000 0.432 344 E N -0.087 120.205 120.200 0.153 0.000 2.267 344 E HA -0.204 4.146 4.350 0.000 0.000 0.197 344 E C 1.598 178.279 176.600 0.135 0.000 0.998 344 E CA 0.978 57.451 56.400 0.121 0.000 0.830 344 E CB -0.245 29.510 29.700 0.091 0.000 0.751 344 E HN 0.424 nan 8.360 nan 0.000 0.491 345 D N -0.561 119.920 120.400 0.135 0.000 2.348 345 D HA -0.093 4.547 4.640 0.000 0.000 0.216 345 D C 1.778 178.066 176.300 -0.020 0.000 0.970 345 D CA 1.383 55.428 54.000 0.076 0.000 0.889 345 D CB -0.392 40.460 40.800 0.086 0.000 0.912 345 D HN 0.354 nan 8.370 nan 0.000 0.524 346 T N -2.198 112.334 114.554 -0.036 0.000 2.977 346 T HA -0.222 4.128 4.350 0.000 0.000 0.271 346 T C 1.879 176.545 174.700 -0.057 0.000 1.105 346 T CA 0.614 62.620 62.100 -0.157 0.000 1.116 346 T CB -0.403 68.378 68.868 -0.144 0.000 0.878 346 T HN 0.184 nan 8.240 nan 0.000 0.509 347 Y N 2.138 122.389 120.300 -0.081 0.000 2.503 347 Y HA 0.145 4.695 4.550 0.000 0.000 0.278 347 Y C 2.458 178.328 175.900 -0.050 0.000 1.111 347 Y CA 1.166 59.232 58.100 -0.057 0.000 1.270 347 Y CB 0.291 38.739 38.460 -0.021 0.000 1.063 347 Y HN 0.433 nan 8.280 nan 0.000 0.548 348 T N -2.950 111.583 114.554 -0.036 0.000 3.000 348 T HA 0.127 4.478 4.350 0.000 0.000 0.248 348 T C 0.548 175.188 174.700 -0.100 0.000 1.034 348 T CA -0.150 61.904 62.100 -0.077 0.000 1.060 348 T CB -0.273 68.621 68.868 0.043 0.000 0.983 348 T HN 0.075 nan 8.240 nan 0.000 0.482 349 N N 1.383 120.019 118.700 -0.107 0.000 2.439 349 N HA 0.212 4.952 4.740 0.000 0.000 0.249 349 N C 0.740 176.145 175.510 -0.174 0.000 1.003 349 N CA -0.150 52.831 53.050 -0.115 0.000 0.942 349 N CB 1.781 40.204 38.487 -0.105 0.000 1.115 349 N HN 0.019 nan 8.380 nan 0.000 0.505 350 K N 2.292 122.611 120.400 -0.134 0.000 2.103 350 K HA -0.035 4.285 4.320 0.000 0.000 0.204 350 K C 0.888 177.400 176.600 -0.148 0.000 1.052 350 K CA 1.135 57.336 56.287 -0.143 0.000 0.945 350 K CB -0.182 32.255 32.500 -0.104 0.000 0.722 350 K HN 0.594 nan 8.250 nan 0.000 0.443 351 D N 0.537 120.877 120.400 -0.099 0.000 2.117 351 D HA -0.101 4.539 4.640 0.000 0.000 0.197 351 D C 1.865 177.982 176.300 -0.305 0.000 0.987 351 D CA 1.015 54.985 54.000 -0.050 0.000 0.829 351 D CB -0.303 40.593 40.800 0.160 0.000 0.961 351 D HN 0.115 nan 8.370 nan 0.000 0.460 352 L N 1.200 122.053 121.223 -0.617 0.000 2.027 352 L HA -0.143 4.197 4.340 0.000 0.000 0.206 352 L C 1.777 178.228 176.870 -0.700 0.000 1.074 352 L CA 1.903 56.042 54.840 -1.167 0.000 0.745 352 L CB -0.771 40.668 42.059 -1.033 0.000 0.898 352 L HN -0.129 nan 8.230 nan 0.000 0.433 353 D N -0.405 119.725 120.400 -0.450 0.000 2.116 353 D HA -0.245 4.395 4.640 0.000 0.000 0.193 353 D C 2.186 178.324 176.300 -0.270 0.000 0.998 353 D CA 2.496 56.301 54.000 -0.325 0.000 0.836 353 D CB 0.010 40.662 40.800 -0.246 0.000 0.951 353 D HN 0.348 nan 8.370 nan 0.000 0.449 354 K N 0.346 120.609 120.400 -0.228 0.000 2.057 354 K HA 0.105 4.425 4.320 0.000 0.000 0.207 354 K C 2.360 178.870 176.600 -0.151 0.000 1.049 354 K CA 1.734 57.925 56.287 -0.160 0.000 0.931 354 K CB -1.392 31.042 32.500 -0.110 0.000 0.714 354 K HN 0.345 nan 8.250 nan 0.000 0.440 355 A N 0.678 123.386 122.820 -0.186 0.000 1.933 355 A HA 0.051 4.371 4.320 0.000 0.000 0.218 355 A C 2.479 179.975 177.584 -0.147 0.000 1.175 355 A CA 1.500 53.465 52.037 -0.121 0.000 0.628 355 A CB -0.310 18.658 19.000 -0.053 0.000 0.814 355 A HN 0.436 nan 8.150 nan 0.000 0.444 356 L N -0.798 120.279 121.223 -0.244 0.000 2.072 356 L HA -0.117 4.223 4.340 0.000 0.000 0.205 356 L C 2.533 179.327 176.870 -0.126 0.000 1.079 356 L CA 0.790 55.517 54.840 -0.189 0.000 0.752 356 L CB -0.431 41.468 42.059 -0.267 0.000 0.906 356 L HN 0.370 nan 8.230 nan 0.000 0.436 357 L N -0.075 121.056 121.223 -0.154 0.000 2.046 357 L HA -0.260 4.080 4.340 0.000 0.000 0.208 357 L C 2.711 179.522 176.870 -0.098 0.000 1.077 357 L CA 1.459 56.211 54.840 -0.147 0.000 0.747 357 L CB -0.480 41.477 42.059 -0.171 0.000 0.896 357 L HN 0.276 nan 8.230 nan 0.000 0.432 358 K N 0.414 120.768 120.400 -0.077 0.000 2.025 358 K HA -0.176 4.144 4.320 0.000 0.000 0.207 358 K C 2.128 178.719 176.600 -0.015 0.000 1.049 358 K CA 1.385 57.647 56.287 -0.041 0.000 0.933 358 K CB -0.118 32.362 32.500 -0.033 0.000 0.714 358 K HN 0.238 nan 8.250 nan 0.000 0.438 359 A N 0.752 123.565 122.820 -0.012 0.000 1.972 359 A HA -0.119 4.202 4.320 0.000 0.000 0.219 359 A C 1.950 179.559 177.584 0.042 0.000 1.169 359 A CA 1.999 54.048 52.037 0.020 0.000 0.635 359 A CB -0.452 18.571 19.000 0.038 0.000 0.810 359 A HN 0.544 nan 8.150 nan 0.000 0.446 360 S N -1.627 114.094 115.700 0.034 0.000 2.556 360 S HA 0.094 4.564 4.470 0.000 0.000 0.216 360 S C 1.548 176.204 174.600 0.093 0.000 0.970 360 S CA 0.619 58.861 58.200 0.071 0.000 0.912 360 S CB 0.167 63.408 63.200 0.068 0.000 0.790 360 S HN 0.440 nan 8.310 nan 0.000 0.504 361 Q N 2.617 122.452 119.800 0.058 0.000 2.061 361 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 361 Q C 1.579 177.670 176.000 0.152 0.000 0.984 361 Q CA 2.353 58.211 55.803 0.091 0.000 0.846 361 Q CB -0.756 28.007 28.738 0.041 0.000 0.902 361 Q HN 0.629 nan 8.270 nan 0.000 0.421 362 D N -1.185 119.274 120.400 0.099 0.000 2.117 362 D HA -0.145 4.495 4.640 0.000 0.000 0.197 362 D C 1.782 178.140 176.300 0.097 0.000 0.987 362 D CA 1.498 55.550 54.000 0.086 0.000 0.829 362 D CB -0.026 40.805 40.800 0.051 0.000 0.961 362 D HN 0.335 nan 8.370 nan 0.000 0.460 363 M N -0.798 118.867 119.600 0.107 0.000 2.117 363 M HA -0.070 4.410 4.480 0.000 0.000 0.262 363 M C 1.938 178.325 176.300 0.145 0.000 1.065 363 M CA 0.936 56.300 55.300 0.107 0.000 1.114 363 M CB -0.363 32.306 32.600 0.115 0.000 1.361 363 M HN 0.122 nan 8.290 nan 0.000 0.408 364 F N 1.834 121.812 119.950 0.046 0.000 2.095 364 F HA -0.264 4.263 4.527 0.000 0.000 0.298 364 F C 1.837 177.667 175.800 0.051 0.000 1.104 364 F CA 1.911 59.939 58.000 0.047 0.000 1.232 364 F CB -0.353 38.655 39.000 0.013 0.000 0.987 364 F HN 0.131 nan 8.300 nan 0.000 0.475 365 D N 0.342 120.796 120.400 0.090 0.000 2.149 365 D HA -0.162 4.478 4.640 0.000 0.000 0.198 365 D C 2.166 178.440 176.300 -0.043 0.000 0.990 365 D CA 1.444 55.436 54.000 -0.014 0.000 0.839 365 D CB -0.260 40.593 40.800 0.087 0.000 0.948 365 D HN 0.391 nan 8.370 nan 0.000 0.460 366 K N 0.114 120.520 120.400 0.010 0.000 2.098 366 K HA 0.051 4.371 4.320 0.000 0.000 0.203 366 K C 1.895 178.531 176.600 0.060 0.000 1.051 366 K CA 0.679 56.991 56.287 0.043 0.000 0.957 366 K CB 0.282 32.795 32.500 0.023 0.000 0.738 366 K HN 0.030 nan 8.250 nan 0.000 0.447 367 K N -0.671 119.740 120.400 0.018 0.000 2.348 367 K HA 0.097 4.418 4.320 0.000 0.000 0.194 367 K C 1.166 177.831 176.600 0.108 0.000 1.052 367 K CA 0.785 57.110 56.287 0.063 0.000 1.004 367 K CB 0.869 33.389 32.500 0.033 0.000 0.873 367 K HN -0.033 nan 8.250 nan 0.000 0.523 368 T N -0.012 114.494 114.554 -0.081 0.000 3.105 368 T HA 0.044 4.394 4.350 0.000 0.000 0.257 368 T C 1.433 175.905 174.700 -0.381 0.000 0.949 368 T CA -0.125 61.888 62.100 -0.144 0.000 0.959 368 T CB 0.481 69.316 68.868 -0.055 0.000 1.205 368 T HN 0.030 nan 8.240 nan 0.000 0.496 369 K N 1.969 121.936 120.400 -0.721 0.000 2.044 369 K HA -0.064 4.256 4.320 0.000 0.000 0.210 369 K C 2.380 178.807 176.600 -0.289 0.000 1.049 369 K CA 1.587 57.484 56.287 -0.651 0.000 0.927 369 K CB -0.309 31.866 32.500 -0.541 0.000 0.713 369 K HN 0.254 nan 8.250 nan 0.000 0.443 370 A N 0.847 123.489 122.820 -0.297 0.000 1.978 370 A HA -0.161 4.159 4.320 0.000 0.000 0.220 370 A C 2.035 179.532 177.584 -0.144 0.000 1.170 370 A CA 2.131 53.946 52.037 -0.371 0.000 0.636 370 A CB -0.726 17.806 19.000 -0.781 0.000 0.810 370 A HN 0.592 nan 8.150 nan 0.000 0.448 371 S N -0.507 115.147 115.700 -0.076 0.000 2.507 371 S HA 0.060 4.530 4.470 0.000 0.000 0.235 371 S C 1.358 175.976 174.600 0.030 0.000 0.988 371 S CA 0.994 59.194 58.200 -0.001 0.000 0.944 371 S CB -0.493 62.721 63.200 0.024 0.000 0.762 371 S HN 0.459 nan 8.310 nan 0.000 0.526 372 L N -0.309 120.924 121.223 0.016 0.000 2.592 372 L HA 0.268 4.608 4.340 0.000 0.000 0.227 372 L C 1.993 178.894 176.870 0.052 0.000 1.127 372 L CA 0.069 54.928 54.840 0.031 0.000 0.884 372 L CB -0.464 41.610 42.059 0.024 0.000 1.065 372 L HN 0.259 nan 8.230 nan 0.000 0.457 373 Y N 0.992 121.287 120.300 -0.010 0.000 2.114 373 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 373 Y C 2.317 178.268 175.900 0.085 0.000 1.143 373 Y CA 1.930 60.063 58.100 0.054 0.000 1.135 373 Y CB 0.014 38.490 38.460 0.026 0.000 0.980 373 Y HN 0.144 nan 8.280 nan 0.000 0.499 374 L N -0.440 120.848 121.223 0.108 0.000 2.046 374 L HA -0.192 4.149 4.340 0.000 0.000 0.208 374 L C 2.347 179.161 176.870 -0.092 0.000 1.077 374 L CA 2.267 57.096 54.840 -0.019 0.000 0.747 374 L CB -1.203 40.882 42.059 0.042 0.000 0.896 374 L HN 0.179 nan 8.230 nan 0.000 0.432 375 S N -1.311 114.359 115.700 -0.051 0.000 2.370 375 S HA -0.234 4.236 4.470 0.000 0.000 0.226 375 S C 1.936 176.455 174.600 -0.135 0.000 1.033 375 S CA 1.786 59.948 58.200 -0.064 0.000 1.011 375 S CB -0.637 62.543 63.200 -0.033 0.000 0.852 375 S HN 0.669 nan 8.310 nan 0.000 0.457 376 T N 0.602 115.029 114.554 -0.212 0.000 2.962 376 T HA -0.073 4.277 4.350 0.000 0.000 0.270 376 T C 1.290 175.659 174.700 -0.551 0.000 1.088 376 T CA 0.901 62.792 62.100 -0.349 0.000 1.127 376 T CB -0.245 68.385 68.868 -0.395 0.000 0.883 376 T HN 0.479 nan 8.240 nan 0.000 0.493 377 H N -0.605 118.231 119.070 -0.389 0.000 2.575 377 H HA 0.299 4.855 4.556 0.000 0.000 0.267 377 H C 1.635 176.743 175.328 -0.367 0.000 0.966 377 H CA 0.438 56.216 56.048 -0.449 0.000 1.165 377 H CB 0.452 29.837 29.762 -0.628 0.000 1.433 377 H HN 0.354 nan 8.280 nan 0.000 0.544 378 N N -0.325 118.262 118.700 -0.188 0.000 2.272 378 N HA 0.135 4.875 4.740 0.000 0.000 0.228 378 N C 0.615 176.094 175.510 -0.052 0.000 1.206 378 N CA 0.877 53.847 53.050 -0.134 0.000 0.855 378 N CB 1.637 40.021 38.487 -0.172 0.000 1.248 378 N HN 0.373 nan 8.380 nan 0.000 0.476 379 G N 0.631 109.398 108.800 -0.055 0.000 2.548 379 G HA2 -0.209 3.751 3.960 0.000 0.000 0.208 379 G HA3 -0.209 3.751 3.960 0.000 0.000 0.208 379 G C -1.112 173.804 174.900 0.027 0.000 1.308 379 G CA -0.344 44.752 45.100 -0.007 0.000 0.924 379 G HN 0.425 nan 8.290 nan 0.000 0.540 380 N N 1.105 119.842 118.700 0.062 0.000 2.406 380 N HA 0.462 5.202 4.740 0.000 0.000 0.251 380 N C 1.187 176.715 175.510 0.031 0.000 1.069 380 N CA 0.073 53.180 53.050 0.095 0.000 0.947 380 N CB 0.245 38.852 38.487 0.199 0.000 1.111 380 N HN 0.713 nan 8.380 nan 0.000 0.497 381 M N 2.669 122.327 119.600 0.098 0.000 2.756 381 M HA 0.230 4.710 4.480 0.000 0.000 0.320 381 M C -0.385 176.055 176.300 0.234 0.000 1.245 381 M CA -0.649 54.700 55.300 0.083 0.000 0.972 381 M CB -0.013 32.662 32.600 0.126 0.000 1.327 381 M HN 0.166 nan 8.290 nan 0.000 0.505 382 Y N 0.178 120.632 120.300 0.257 0.000 2.851 382 Y HA -0.448 4.102 4.550 0.000 0.000 0.469 382 Y C 2.357 178.371 175.900 0.189 0.000 1.167 382 Y CA 2.125 60.367 58.100 0.237 0.000 2.635 382 Y CB -2.129 36.422 38.460 0.152 0.000 1.196 382 Y HN 0.590 nan 8.280 nan 0.000 0.625 383 T N -1.484 113.255 114.554 0.308 0.000 2.803 383 T HA -0.119 4.231 4.350 0.000 0.000 0.269 383 T C 1.499 176.355 174.700 0.260 0.000 1.052 383 T CA 2.267 64.477 62.100 0.184 0.000 1.136 383 T CB -0.736 68.200 68.868 0.113 0.000 0.864 383 T HN 0.670 nan 8.240 nan 0.000 0.467 384 S N 0.555 116.420 115.700 0.276 0.000 2.575 384 S HA 0.235 4.705 4.470 0.000 0.000 0.215 384 S C 1.977 176.748 174.600 0.285 0.000 0.966 384 S CA 0.346 58.731 58.200 0.308 0.000 0.911 384 S CB -0.039 63.303 63.200 0.237 0.000 0.780 384 S HN 0.472 nan 8.310 nan 0.000 0.514 385 S N 2.171 118.042 115.700 0.285 0.000 2.353 385 S HA -0.122 4.348 4.470 0.000 0.000 0.222 385 S C 1.789 176.466 174.600 0.129 0.000 1.035 385 S CA 1.436 59.770 58.200 0.223 0.000 1.025 385 S CB -0.660 62.708 63.200 0.279 0.000 0.902 385 S HN 0.515 nan 8.310 nan 0.000 0.440 386 L N 0.655 121.923 121.223 0.075 0.000 2.043 386 L HA -0.064 4.276 4.340 0.000 0.000 0.212 386 L C 1.923 178.602 176.870 -0.318 0.000 1.075 386 L CA 2.002 56.729 54.840 -0.188 0.000 0.752 386 L CB -1.048 40.743 42.059 -0.445 0.000 0.891 386 L HN 0.509 nan 8.230 nan 0.000 0.432 387 Y N -0.787 119.585 120.300 0.120 0.000 2.457 387 Y HA 0.092 4.642 4.550 -0.000 0.000 0.292 387 Y C 2.441 178.389 175.900 0.081 0.000 1.125 387 Y CA 0.753 58.907 58.100 0.091 0.000 1.254 387 Y CB -0.789 37.720 38.460 0.082 0.000 1.012 387 Y HN 0.248 nan 8.280 nan 0.000 0.555 388 G N -1.017 107.888 108.800 0.176 0.000 2.422 388 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 388 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 388 G C 1.526 176.482 174.900 0.092 0.000 1.140 388 G CA 1.165 46.350 45.100 0.142 0.000 0.775 388 G HN 0.438 nan 8.290 nan 0.000 0.545 389 C N -0.189 119.144 119.300 0.055 0.000 2.440 389 C HA 0.071 4.531 4.460 0.000 0.000 0.278 389 C C 2.666 177.668 174.990 0.019 0.000 1.295 389 C CA 0.551 59.591 59.018 0.037 0.000 1.738 389 C CB -0.832 26.927 27.740 0.033 0.000 1.987 389 C HN 0.451 nan 8.230 nan 0.000 0.492 390 L N 2.116 123.342 121.223 0.005 0.000 2.046 390 L HA -0.041 4.300 4.340 0.000 0.000 0.208 390 L C 2.576 179.446 176.870 -0.000 0.000 1.077 390 L CA 2.380 57.211 54.840 -0.015 0.000 0.747 390 L CB -0.969 41.091 42.059 0.003 0.000 0.896 390 L HN 0.258 nan 8.230 nan 0.000 0.432 391 A N -1.424 121.424 122.820 0.046 0.000 1.908 391 A HA -0.199 4.121 4.320 0.000 0.000 0.218 391 A C 2.384 179.995 177.584 0.044 0.000 1.181 391 A CA 2.059 54.126 52.037 0.050 0.000 0.627 391 A CB -0.981 18.074 19.000 0.091 0.000 0.818 391 A HN 0.545 nan 8.150 nan 0.000 0.445 392 S N -0.606 115.129 115.700 0.059 0.000 2.382 392 S HA -0.126 4.344 4.470 0.000 0.000 0.228 392 S C 1.852 176.472 174.600 0.032 0.000 1.027 392 S CA 1.355 59.594 58.200 0.065 0.000 0.991 392 S CB -0.425 62.834 63.200 0.098 0.000 0.823 392 S HN 0.500 nan 8.310 nan 0.000 0.469 393 L N 1.936 123.167 121.223 0.013 0.000 2.017 393 L HA -0.024 4.316 4.340 0.000 0.000 0.208 393 L C 1.965 178.848 176.870 0.022 0.000 1.073 393 L CA 1.649 56.494 54.840 0.009 0.000 0.745 393 L CB -0.590 41.430 42.059 -0.066 0.000 0.894 393 L HN 0.269 nan 8.230 nan 0.000 0.432 394 L N -0.652 120.557 121.223 -0.022 0.000 2.083 394 L HA -0.196 4.144 4.340 0.000 0.000 0.209 394 L C 2.677 179.540 176.870 -0.011 0.000 1.083 394 L CA 1.434 56.257 54.840 -0.027 0.000 0.752 394 L CB -0.850 41.184 42.059 -0.041 0.000 0.899 394 L HN 0.541 nan 8.230 nan 0.000 0.433 395 S N -1.870 113.826 115.700 -0.007 0.000 2.428 395 S HA -0.231 4.239 4.470 0.000 0.000 0.230 395 S C 2.025 176.588 174.600 -0.062 0.000 1.014 395 S CA 0.840 59.021 58.200 -0.031 0.000 0.957 395 S CB -0.519 62.665 63.200 -0.027 0.000 0.784 395 S HN 0.527 nan 8.310 nan 0.000 0.499 396 H N 0.661 119.629 119.070 -0.171 0.000 2.415 396 H HA 0.132 4.688 4.556 0.000 0.000 0.297 396 H C 0.123 175.248 175.328 -0.338 0.000 1.048 396 H CA 0.863 56.734 56.048 -0.295 0.000 1.365 396 H CB 0.011 29.537 29.762 -0.393 0.000 1.421 396 H HN 0.434 nan 8.280 nan 0.000 0.533 397 H N 0.801 119.832 119.070 -0.066 0.000 2.502 397 H HA 0.145 4.701 4.556 -0.000 0.000 0.338 397 H C 0.377 175.647 175.328 -0.096 0.000 1.155 397 H CA -0.060 55.933 56.048 -0.092 0.000 1.237 397 H CB 1.818 31.537 29.762 -0.073 0.000 1.534 397 H HN 0.270 nan 8.280 nan 0.000 0.523 398 S N 0.471 116.207 115.700 0.059 0.000 2.603 398 S HA 0.263 4.733 4.470 0.000 0.000 0.268 398 S C 1.417 176.035 174.600 0.030 0.000 1.317 398 S CA -0.277 57.935 58.200 0.019 0.000 1.012 398 S CB 1.327 64.532 63.200 0.008 0.000 0.926 398 S HN 0.733 nan 8.310 nan 0.000 0.539 399 A N 1.022 123.848 122.820 0.010 0.000 1.908 399 A HA -0.171 4.149 4.320 0.000 0.000 0.218 399 A C 2.287 179.883 177.584 0.020 0.000 1.181 399 A CA 2.007 54.049 52.037 0.008 0.000 0.627 399 A CB -1.283 17.719 19.000 0.003 0.000 0.818 399 A HN 0.947 nan 8.150 nan 0.000 0.445 400 Q N -0.341 119.473 119.800 0.023 0.000 2.124 400 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 400 Q C 1.879 177.905 176.000 0.044 0.000 0.977 400 Q CA 1.969 57.789 55.803 0.029 0.000 0.850 400 Q CB -0.178 28.575 28.738 0.024 0.000 0.901 400 Q HN 0.786 nan 8.270 nan 0.000 0.429 401 E N -0.324 119.910 120.200 0.057 0.000 2.110 401 E HA -0.159 4.191 4.350 0.000 0.000 0.193 401 E C 1.826 178.475 176.600 0.081 0.000 0.988 401 E CA 1.146 57.595 56.400 0.082 0.000 0.804 401 E CB -0.003 29.780 29.700 0.139 0.000 0.745 401 E HN 0.388 nan 8.360 nan 0.000 0.458 402 L N 0.665 121.913 121.223 0.042 0.000 2.341 402 L HA 0.085 4.425 4.340 0.000 0.000 0.214 402 L C 1.105 178.024 176.870 0.083 0.000 1.115 402 L CA -0.379 54.485 54.840 0.039 0.000 0.820 402 L CB -0.230 41.793 42.059 -0.060 0.000 0.944 402 L HN -0.018 nan 8.230 nan 0.000 0.452 403 A N 0.510 123.366 122.820 0.060 0.000 2.566 403 A HA 0.300 4.620 4.320 0.000 0.000 0.245 403 A C 1.484 179.112 177.584 0.073 0.000 1.056 403 A CA 0.796 52.868 52.037 0.058 0.000 0.757 403 A CB -0.466 18.561 19.000 0.044 0.000 0.979 403 A HN 0.618 nan 8.150 nan 0.000 0.508 404 G N 1.614 110.462 108.800 0.079 0.000 2.179 404 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 404 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 404 G C 0.644 175.608 174.900 0.106 0.000 0.977 404 G CA 1.110 46.261 45.100 0.084 0.000 0.641 404 G HN 2.211 nan 8.290 nan 0.000 0.533 405 S N -0.766 115.013 115.700 0.132 0.000 2.669 405 S HA 0.686 5.157 4.470 0.000 0.000 0.270 405 S C 0.227 174.942 174.600 0.193 0.000 1.225 405 S CA -0.001 58.293 58.200 0.156 0.000 0.991 405 S CB 1.927 65.271 63.200 0.240 0.000 0.987 405 S HN 0.802 nan 8.310 nan 0.000 0.552 406 R N 0.639 121.256 120.500 0.195 0.000 2.338 406 R HA 0.558 4.898 4.340 0.000 0.000 0.317 406 R C -1.247 175.208 176.300 0.259 0.000 0.968 406 R CA -0.598 55.649 56.100 0.245 0.000 0.849 406 R CB 0.463 30.932 30.300 0.282 0.000 1.128 406 R HN 0.783 nan 8.270 nan 0.000 0.448 407 I N 4.141 124.881 120.570 0.284 0.000 2.328 407 I HA 0.305 4.475 4.170 0.000 0.000 0.287 407 I C 0.747 176.938 176.117 0.122 0.000 1.012 407 I CA -0.693 60.757 61.300 0.251 0.000 1.195 407 I CB 1.856 40.012 38.000 0.260 0.000 1.350 407 I HN 0.739 nan 8.210 nan 0.000 0.464 408 G N 4.622 113.418 108.800 -0.006 0.000 2.476 408 G HA2 0.677 4.637 3.960 0.000 0.000 0.269 408 G HA3 0.677 4.637 3.960 0.000 0.000 0.269 408 G C -0.748 173.789 174.900 -0.605 0.000 1.195 408 G CA -0.299 44.614 45.100 -0.313 0.000 0.843 408 G HN 0.740 nan 8.290 nan 0.000 0.545 409 A N 0.835 123.012 122.820 -1.071 0.000 2.427 409 A HA 0.658 4.978 4.320 0.000 0.000 0.298 409 A C -1.661 175.262 177.584 -1.101 0.000 1.036 409 A CA -0.589 50.817 52.037 -1.051 0.000 0.701 409 A CB 1.502 19.770 19.000 -1.220 0.000 1.250 409 A HN 0.947 nan 8.150 nan 0.000 0.412 410 F N 2.575 122.018 119.950 -0.845 0.000 2.449 410 F HA 0.686 5.213 4.527 -0.000 0.000 0.342 410 F C 0.017 175.778 175.800 -0.065 0.000 1.127 410 F CA -0.447 57.301 58.000 -0.420 0.000 0.975 410 F CB 1.920 40.750 39.000 -0.283 0.000 1.146 410 F HN 0.466 nan 8.300 nan 0.000 0.444 411 S N 6.324 121.678 115.700 -0.577 0.000 2.454 411 S HA 0.562 5.032 4.470 0.000 0.000 0.306 411 S C -1.707 172.517 174.600 -0.627 0.000 1.100 411 S CA -0.302 57.659 58.200 -0.399 0.000 1.087 411 S CB 0.545 63.708 63.200 -0.062 0.000 1.019 411 S HN 0.649 nan 8.310 nan 0.000 0.480 412 Y N 2.585 122.528 120.300 -0.594 0.000 2.499 412 Y HA 0.690 5.240 4.550 0.000 0.000 0.347 412 Y C -0.150 175.577 175.900 -0.289 0.000 0.987 412 Y CA -0.472 57.343 58.100 -0.475 0.000 1.044 412 Y CB 1.910 40.079 38.460 -0.486 0.000 1.245 412 Y HN 0.783 nan 8.280 nan 0.000 0.461 413 G N 2.725 110.965 108.800 -0.933 0.000 2.687 413 G HA2 0.461 4.421 3.960 0.000 0.000 0.301 413 G HA3 0.461 4.421 3.960 0.000 0.000 0.301 413 G C -1.376 172.894 174.900 -1.050 0.000 1.416 413 G CA -0.831 43.816 45.100 -0.755 0.000 1.005 413 G HN 0.671 nan 8.290 nan 0.000 0.509 414 S N -0.411 114.908 115.700 -0.636 0.000 2.566 414 S HA 0.479 4.949 4.470 0.000 0.000 0.280 414 S C 1.493 175.998 174.600 -0.160 0.000 1.343 414 S CA 1.373 59.428 58.200 -0.240 0.000 1.036 414 S CB 1.134 64.390 63.200 0.094 0.000 0.866 414 S HN 2.024 nan 8.310 nan 0.000 0.526 415 G N 0.237 108.997 108.800 -0.066 0.000 2.481 415 G HA2 -0.142 3.818 3.960 0.000 0.000 0.200 415 G HA3 -0.142 3.818 3.960 0.000 0.000 0.200 415 G C -0.445 174.343 174.900 -0.185 0.000 1.012 415 G CA -0.016 45.010 45.100 -0.123 0.000 0.676 415 G HN 1.015 nan 8.290 nan 0.000 0.488 416 L N -2.017 119.089 121.223 -0.195 0.000 2.376 416 L HA 1.064 5.405 4.340 0.000 0.000 0.258 416 L C -0.398 176.251 176.870 -0.369 0.000 1.013 416 L CA -0.867 53.803 54.840 -0.284 0.000 0.822 416 L CB 1.866 43.836 42.059 -0.149 0.000 1.388 416 L HN 1.352 nan 8.230 nan 0.000 0.413 417 A N 0.869 123.360 122.820 -0.547 0.000 2.398 417 A HA 1.039 5.359 4.320 0.000 0.000 0.301 417 A C -0.834 176.256 177.584 -0.823 0.000 1.041 417 A CA 0.088 51.694 52.037 -0.718 0.000 0.711 417 A CB 1.522 19.960 19.000 -0.936 0.000 1.240 417 A HN 1.786 nan 8.150 nan 0.000 0.420 418 A N 1.020 123.513 122.820 -0.544 0.000 2.549 418 A HA 0.899 5.219 4.320 0.000 0.000 0.297 418 A C -0.595 177.065 177.584 0.127 0.000 1.061 418 A CA -0.400 51.538 52.037 -0.165 0.000 0.690 418 A CB 1.536 20.654 19.000 0.197 0.000 1.287 418 A HN 1.317 nan 8.150 nan 0.000 0.402 419 S N 0.126 116.025 115.700 0.333 0.000 2.540 419 S HA 0.662 5.132 4.470 0.000 0.000 0.275 419 S C -1.396 173.584 174.600 0.634 0.000 1.123 419 S CA -0.337 58.186 58.200 0.539 0.000 0.907 419 S CB 1.250 64.872 63.200 0.702 0.000 1.081 419 S HN 0.765 nan 8.310 nan 0.000 0.476 420 F N 4.860 125.127 119.950 0.528 0.000 2.444 420 F HA 0.765 5.292 4.527 0.000 0.000 0.342 420 F C -0.731 175.297 175.800 0.380 0.000 1.121 420 F CA -0.741 57.490 58.000 0.385 0.000 0.997 420 F CB 0.457 39.611 39.000 0.256 0.000 1.130 420 F HN 0.686 nan 8.300 nan 0.000 0.454 421 F N 2.213 122.165 119.950 0.004 0.000 2.869 421 F HA 0.855 5.382 4.527 0.000 0.000 0.325 421 F C -1.288 174.439 175.800 -0.122 0.000 1.184 421 F CA -0.905 57.164 58.000 0.115 0.000 0.951 421 F CB 1.250 40.344 39.000 0.157 0.000 1.421 421 F HN 0.381 nan 8.300 nan 0.000 0.501 422 S N -0.400 115.312 115.700 0.019 0.000 2.596 422 S HA 0.783 5.253 4.470 0.000 0.000 0.270 422 S C -1.807 172.699 174.600 -0.157 0.000 1.155 422 S CA -0.777 57.351 58.200 -0.120 0.000 0.827 422 S CB 1.837 65.142 63.200 0.176 0.000 1.130 422 S HN 0.602 nan 8.310 nan 0.000 0.467 423 F N 0.556 120.590 119.950 0.140 0.000 2.522 423 F HA 0.773 5.300 4.527 0.000 0.000 0.324 423 F C 0.297 176.188 175.800 0.152 0.000 1.077 423 F CA -0.774 57.322 58.000 0.160 0.000 0.944 423 F CB 1.848 40.925 39.000 0.129 0.000 1.175 423 F HN 0.656 nan 8.300 nan 0.000 0.468 424 R N 1.706 122.407 120.500 0.335 0.000 2.338 424 R HA 0.652 4.992 4.340 0.000 0.000 0.317 424 R C -1.786 174.640 176.300 0.209 0.000 0.968 424 R CA -0.482 55.765 56.100 0.244 0.000 0.849 424 R CB 0.939 31.355 30.300 0.193 0.000 1.128 424 R HN 0.497 nan 8.270 nan 0.000 0.448 425 V N 3.933 123.950 119.914 0.172 0.000 2.546 425 V HA 0.237 4.357 4.120 0.000 0.000 0.284 425 V C 0.575 176.728 176.094 0.098 0.000 1.050 425 V CA -0.471 61.900 62.300 0.118 0.000 0.981 425 V CB 1.374 33.256 31.823 0.097 0.000 0.990 425 V HN 0.944 nan 8.190 nan 0.000 0.474 426 S N 3.218 118.965 115.700 0.078 0.000 2.559 426 S HA -0.025 4.445 4.470 0.000 0.000 0.282 426 S C 1.113 175.747 174.600 0.058 0.000 1.336 426 S CA -0.105 58.135 58.200 0.065 0.000 1.037 426 S CB 0.603 63.834 63.200 0.053 0.000 0.853 426 S HN 0.763 nan 8.310 nan 0.000 0.523 427 Q N 1.243 121.075 119.800 0.053 0.000 2.378 427 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 427 Q C -0.072 175.950 176.000 0.037 0.000 0.954 427 Q CA 0.456 56.286 55.803 0.045 0.000 0.901 427 Q CB -0.279 28.485 28.738 0.042 0.000 0.981 427 Q HN 0.701 nan 8.270 nan 0.000 0.483 428 D N 0.257 120.678 120.400 0.035 0.000 2.365 428 D HA 0.253 4.893 4.640 0.000 0.000 0.237 428 D C -0.304 176.011 176.300 0.025 0.000 1.190 428 D CA -0.166 53.851 54.000 0.029 0.000 0.867 428 D CB 0.808 41.625 40.800 0.029 0.000 1.050 428 D HN 0.052 nan 8.370 nan 0.000 0.491 429 A N 3.327 126.160 122.820 0.022 0.000 2.564 429 A HA 0.588 4.908 4.320 0.000 0.000 0.279 429 A C 0.826 178.417 177.584 0.013 0.000 1.232 429 A CA -0.055 51.992 52.037 0.017 0.000 0.950 429 A CB 0.017 19.029 19.000 0.020 0.000 1.138 429 A HN 0.606 nan 8.150 nan 0.000 0.526 430 A N 1.157 123.985 122.820 0.013 0.000 2.466 430 A HA 0.538 4.858 4.320 0.000 0.000 0.238 430 A C -2.469 175.119 177.584 0.007 0.000 1.074 430 A CA -0.956 51.087 52.037 0.010 0.000 0.774 430 A CB -0.454 18.553 19.000 0.011 0.000 1.015 430 A HN 0.235 nan 8.150 nan 0.000 0.498 431 P HA 0.236 nan 4.420 nan 0.000 0.264 431 P C 0.993 178.294 177.300 0.002 0.000 1.193 431 P CA 1.871 64.971 63.100 0.001 0.000 0.763 431 P CB 0.549 32.248 31.700 -0.001 0.000 0.810 432 G N 1.859 110.659 108.800 0.001 0.000 2.199 432 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 432 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 432 G C 0.432 175.336 174.900 0.006 0.000 0.982 432 G CA 0.306 45.408 45.100 0.002 0.000 0.632 432 G HN 0.799 nan 8.290 nan 0.000 0.529 433 S N 0.480 116.185 115.700 0.008 0.000 2.589 433 S HA 0.521 4.991 4.470 0.000 0.000 0.265 433 S C -0.654 173.952 174.600 0.011 0.000 1.342 433 S CA -0.284 57.924 58.200 0.013 0.000 1.005 433 S CB 1.712 64.921 63.200 0.015 0.000 0.909 433 S HN 0.024 nan 8.310 nan 0.000 0.555 434 P HA -0.096 nan 4.420 nan 0.000 0.216 434 P C 1.613 178.917 177.300 0.007 0.000 1.150 434 P CA 0.526 63.636 63.100 0.016 0.000 0.837 434 P CB -0.038 31.680 31.700 0.029 0.000 0.786 435 L N 0.139 121.367 121.223 0.009 0.000 2.027 435 L HA -0.153 4.187 4.340 0.000 0.000 0.206 435 L C 1.958 178.825 176.870 -0.005 0.000 1.074 435 L CA 2.079 56.920 54.840 0.002 0.000 0.745 435 L CB -1.508 40.557 42.059 0.010 0.000 0.898 435 L HN -0.129 nan 8.230 nan 0.000 0.433 436 D N -0.661 119.738 120.400 -0.002 0.000 2.104 436 D HA -0.229 4.411 4.640 0.000 0.000 0.194 436 D C 2.097 178.389 176.300 -0.012 0.000 0.994 436 D CA 1.605 55.601 54.000 -0.006 0.000 0.830 436 D CB 0.031 40.830 40.800 -0.003 0.000 0.959 436 D HN 0.330 nan 8.370 nan 0.000 0.452 437 K N -0.512 119.881 120.400 -0.011 0.000 2.032 437 K HA -0.151 4.170 4.320 0.000 0.000 0.209 437 K C 2.113 178.699 176.600 -0.022 0.000 1.048 437 K CA 1.032 57.309 56.287 -0.016 0.000 0.927 437 K CB -0.339 32.153 32.500 -0.014 0.000 0.712 437 K HN 0.175 nan 8.250 nan 0.000 0.441 438 L N 1.125 122.334 121.223 -0.023 0.000 2.017 438 L HA -0.167 4.173 4.340 0.000 0.000 0.208 438 L C 2.073 178.925 176.870 -0.030 0.000 1.073 438 L CA 1.524 56.346 54.840 -0.030 0.000 0.745 438 L CB -0.401 41.638 42.059 -0.033 0.000 0.894 438 L HN -0.089 nan 8.230 nan 0.000 0.432 439 V N -0.993 118.904 119.914 -0.028 0.000 2.295 439 V HA -0.286 3.835 4.120 0.000 0.000 0.246 439 V C 2.772 178.848 176.094 -0.029 0.000 1.049 439 V CA 1.894 64.177 62.300 -0.029 0.000 1.024 439 V CB -0.825 30.984 31.823 -0.024 0.000 0.648 439 V HN 0.655 nan 8.190 nan 0.000 0.447 440 S N 0.660 116.343 115.700 -0.027 0.000 2.383 440 S HA -0.218 4.253 4.470 0.000 0.000 0.229 440 S C 2.212 176.794 174.600 -0.029 0.000 1.030 440 S CA 2.049 60.231 58.200 -0.029 0.000 1.002 440 S CB -0.459 62.725 63.200 -0.025 0.000 0.829 440 S HN 0.834 nan 8.310 nan 0.000 0.467 441 S N 0.180 115.863 115.700 -0.028 0.000 2.500 441 S HA -0.073 4.397 4.470 0.000 0.000 0.239 441 S C 1.636 176.222 174.600 -0.023 0.000 0.989 441 S CA 1.446 59.629 58.200 -0.028 0.000 0.951 441 S CB -0.838 62.344 63.200 -0.030 0.000 0.759 441 S HN 0.766 nan 8.310 nan 0.000 0.523 442 T N -2.783 111.759 114.554 -0.020 0.000 3.054 442 T HA 0.307 4.657 4.350 0.000 0.000 0.255 442 T C 1.553 176.242 174.700 -0.018 0.000 1.035 442 T CA 0.333 62.428 62.100 -0.009 0.000 0.941 442 T CB -0.205 68.661 68.868 -0.003 0.000 1.026 442 T HN 0.248 nan 8.240 nan 0.000 0.533 443 S N 2.854 118.534 115.700 -0.033 0.000 2.419 443 S HA -0.079 4.391 4.470 0.000 0.000 0.233 443 S C 1.598 176.167 174.600 -0.051 0.000 1.016 443 S CA 1.387 59.557 58.200 -0.050 0.000 0.974 443 S CB -0.351 62.817 63.200 -0.053 0.000 0.786 443 S HN 0.880 nan 8.310 nan 0.000 0.492 444 D N 1.071 121.450 120.400 -0.034 0.000 2.319 444 D HA 0.055 4.695 4.640 0.000 0.000 0.230 444 D C 1.490 177.788 176.300 -0.003 0.000 1.094 444 D CA -0.130 53.853 54.000 -0.029 0.000 0.856 444 D CB -0.345 40.437 40.800 -0.030 0.000 0.915 444 D HN 0.239 nan 8.370 nan 0.000 0.517 445 L N 1.016 122.246 121.223 0.013 0.000 2.013 445 L HA -0.044 4.296 4.340 0.000 0.000 0.212 445 L C -0.777 176.134 176.870 0.069 0.000 1.073 445 L CA 2.092 56.980 54.840 0.081 0.000 0.753 445 L CB -1.375 40.736 42.059 0.088 0.000 0.890 445 L HN -0.019 nan 8.230 nan 0.000 0.432 446 P HA -0.156 nan 4.420 nan 0.000 0.217 446 P C 1.348 178.644 177.300 -0.006 0.000 1.150 446 P CA 1.631 64.715 63.100 -0.027 0.000 0.832 446 P CB -0.033 31.524 31.700 -0.237 0.000 0.787 447 K N -0.361 120.031 120.400 -0.012 0.000 2.057 447 K HA -0.097 4.223 4.320 0.000 0.000 0.207 447 K C 2.267 178.893 176.600 0.043 0.000 1.049 447 K CA 1.255 57.545 56.287 0.006 0.000 0.931 447 K CB -0.267 32.228 32.500 -0.008 0.000 0.714 447 K HN 0.056 nan 8.250 nan 0.000 0.440 448 R N 0.799 121.338 120.500 0.064 0.000 2.073 448 R HA -0.095 4.245 4.340 0.000 0.000 0.234 448 R C 2.381 178.827 176.300 0.244 0.000 1.134 448 R CA 1.275 57.442 56.100 0.112 0.000 0.952 448 R CB -0.483 29.899 30.300 0.137 0.000 0.850 448 R HN 0.135 nan 8.270 nan 0.000 0.433 449 L N 0.142 121.453 121.223 0.146 0.000 2.079 449 L HA -0.166 4.174 4.340 0.000 0.000 0.210 449 L C 2.558 179.445 176.870 0.027 0.000 1.081 449 L CA 1.263 56.074 54.840 -0.049 0.000 0.752 449 L CB -0.482 41.414 42.059 -0.272 0.000 0.896 449 L HN 0.261 nan 8.230 nan 0.000 0.433 450 A N -0.479 122.361 122.820 0.034 0.000 2.121 450 A HA -0.137 4.183 4.320 0.000 0.000 0.218 450 A C 2.383 180.051 177.584 0.139 0.000 1.154 450 A CA 1.443 53.511 52.037 0.053 0.000 0.679 450 A CB -0.476 18.540 19.000 0.026 0.000 0.795 450 A HN 0.506 nan 8.150 nan 0.000 0.458 451 S N -0.596 115.220 115.700 0.193 0.000 2.603 451 S HA 0.133 4.603 4.470 0.000 0.000 0.220 451 S C 0.881 175.673 174.600 0.319 0.000 0.967 451 S CA -0.456 57.888 58.200 0.241 0.000 0.920 451 S CB -0.169 63.181 63.200 0.250 0.000 0.773 451 S HN 0.551 nan 8.310 nan 0.000 0.529 452 R N 1.542 122.261 120.500 0.364 0.000 2.707 452 R HA 0.333 4.673 4.340 0.000 0.000 0.270 452 R C 0.105 176.508 176.300 0.173 0.000 1.083 452 R CA -0.246 56.036 56.100 0.302 0.000 1.182 452 R CB 0.427 30.988 30.300 0.434 0.000 1.084 452 R HN 0.247 nan 8.270 nan 0.000 0.528 453 K N 1.306 121.679 120.400 -0.045 0.000 2.183 453 K HA 0.137 4.457 4.320 0.000 0.000 0.274 453 K C -0.774 175.518 176.600 -0.514 0.000 1.009 453 K CA -0.511 55.674 56.287 -0.171 0.000 0.888 453 K CB 1.279 33.682 32.500 -0.161 0.000 1.078 453 K HN 0.564 nan 8.250 nan 0.000 0.459 454 C N 4.789 123.757 119.300 -0.553 0.000 2.514 454 C HA 0.453 4.913 4.460 0.000 0.000 0.392 454 C C -0.272 174.509 174.990 -0.348 0.000 1.294 454 C CA -0.448 58.084 59.018 -0.810 0.000 1.957 454 C CB -0.330 27.185 27.740 -0.375 0.000 2.541 454 C HN 0.538 nan 8.230 nan 0.000 0.569 455 V N 7.138 126.902 119.914 -0.251 0.000 2.513 455 V HA 0.462 4.582 4.120 0.000 0.000 0.299 455 V C 0.460 176.543 176.094 -0.018 0.000 1.035 455 V CA -0.336 61.945 62.300 -0.031 0.000 0.889 455 V CB 2.065 34.006 31.823 0.197 0.000 0.988 455 V HN 1.065 nan 8.190 nan 0.000 0.440 456 S N 4.891 120.583 115.700 -0.013 0.000 2.573 456 S HA 0.160 4.630 4.470 0.000 0.000 0.277 456 S C -1.715 172.844 174.600 -0.068 0.000 1.346 456 S CA -0.528 57.652 58.200 -0.033 0.000 1.034 456 S CB 0.693 63.879 63.200 -0.024 0.000 0.879 456 S HN 0.582 nan 8.310 nan 0.000 0.528 457 P HA -0.078 nan 4.420 nan 0.000 0.218 457 P C 1.064 178.058 177.300 -0.510 0.000 1.148 457 P CA 1.226 64.142 63.100 -0.307 0.000 0.822 457 P CB 0.013 31.453 31.700 -0.433 0.000 0.784 458 E N -0.295 119.660 120.200 -0.409 0.000 2.031 458 E HA -0.208 4.142 4.350 0.000 0.000 0.193 458 E C 2.082 178.601 176.600 -0.136 0.000 0.994 458 E CA 1.256 57.505 56.400 -0.251 0.000 0.800 458 E CB -0.711 28.962 29.700 -0.044 0.000 0.752 458 E HN 0.400 nan 8.360 nan 0.000 0.447 459 E N -0.399 119.759 120.200 -0.070 0.000 2.106 459 E HA -0.183 4.167 4.350 0.000 0.000 0.192 459 E C 1.847 178.419 176.600 -0.047 0.000 0.984 459 E CA 0.687 57.072 56.400 -0.025 0.000 0.806 459 E CB -0.159 29.555 29.700 0.023 0.000 0.750 459 E HN 0.286 nan 8.360 nan 0.000 0.458 460 F N 1.504 121.305 119.950 -0.249 0.000 2.095 460 F HA -0.200 4.327 4.527 0.000 0.000 0.298 460 F C 2.133 177.707 175.800 -0.377 0.000 1.104 460 F CA 2.084 59.785 58.000 -0.499 0.000 1.232 460 F CB -0.788 37.839 39.000 -0.621 0.000 0.987 460 F HN -0.068 nan 8.300 nan 0.000 0.475 461 T N 0.343 114.571 114.554 -0.543 0.000 2.746 461 T HA -0.164 4.186 4.350 0.000 0.000 0.267 461 T C 2.146 176.664 174.700 -0.304 0.000 1.039 461 T CA 1.976 63.774 62.100 -0.503 0.000 1.142 461 T CB -0.845 67.898 68.868 -0.208 0.000 0.866 461 T HN 0.570 nan 8.240 nan 0.000 0.444 462 E N 1.130 121.223 120.200 -0.179 0.000 2.085 462 E HA -0.106 4.244 4.350 0.000 0.000 0.194 462 E C 2.024 178.576 176.600 -0.081 0.000 0.994 462 E CA 1.399 57.749 56.400 -0.084 0.000 0.801 462 E CB -0.999 28.682 29.700 -0.032 0.000 0.743 462 E HN 0.679 nan 8.360 nan 0.000 0.453 463 I N -0.159 120.338 120.570 -0.121 0.000 2.315 463 I HA -0.228 3.942 4.170 0.000 0.000 0.248 463 I C 2.765 178.827 176.117 -0.090 0.000 1.117 463 I CA 1.218 62.489 61.300 -0.049 0.000 1.404 463 I CB -0.201 37.839 38.000 0.066 0.000 1.071 463 I HN 0.254 nan 8.210 nan 0.000 0.419 464 M N 0.275 119.703 119.600 -0.286 0.000 2.117 464 M HA -0.174 4.306 4.480 0.000 0.000 0.262 464 M C 1.989 178.258 176.300 -0.051 0.000 1.065 464 M CA 1.667 56.840 55.300 -0.211 0.000 1.114 464 M CB -1.506 30.840 32.600 -0.423 0.000 1.361 464 M HN 0.262 nan 8.290 nan 0.000 0.408 465 N N 0.424 119.089 118.700 -0.060 0.000 2.166 465 N HA -0.189 4.551 4.740 0.000 0.000 0.186 465 N C 1.685 177.226 175.510 0.053 0.000 1.019 465 N CA 1.064 54.121 53.050 0.011 0.000 0.856 465 N CB -0.483 38.004 38.487 -0.001 0.000 0.993 465 N HN 0.524 nan 8.380 nan 0.000 0.426 466 Q N 0.863 120.708 119.800 0.076 0.000 2.124 466 Q HA -0.039 4.302 4.340 0.000 0.000 0.202 466 Q C 1.849 177.995 176.000 0.244 0.000 0.977 466 Q CA 1.051 56.972 55.803 0.195 0.000 0.850 466 Q CB 0.128 28.978 28.738 0.185 0.000 0.901 466 Q HN 0.308 nan 8.270 nan 0.000 0.429 467 R N 0.158 120.737 120.500 0.132 0.000 2.091 467 R HA -0.163 4.177 4.340 0.000 0.000 0.238 467 R C 2.150 178.517 176.300 0.111 0.000 1.136 467 R CA 1.745 57.910 56.100 0.108 0.000 0.959 467 R CB -0.155 30.178 30.300 0.056 0.000 0.856 467 R HN 0.433 nan 8.270 nan 0.000 0.437 468 E N 0.693 120.942 120.200 0.083 0.000 2.051 468 E HA -0.220 4.130 4.350 0.000 0.000 0.192 468 E C 2.149 178.784 176.600 0.058 0.000 0.991 468 E CA 1.114 57.550 56.400 0.060 0.000 0.799 468 E CB -0.033 29.698 29.700 0.051 0.000 0.748 468 E HN 0.417 nan 8.360 nan 0.000 0.449 469 Q N -0.377 119.439 119.800 0.027 0.000 2.124 469 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 469 Q C 1.541 177.404 176.000 -0.229 0.000 0.977 469 Q CA 1.210 56.941 55.803 -0.120 0.000 0.850 469 Q CB -0.028 28.583 28.738 -0.212 0.000 0.901 469 Q HN 0.260 nan 8.270 nan 0.000 0.429 470 F N -1.737 118.165 119.950 -0.079 0.000 2.749 470 F HA 0.027 4.554 4.527 0.000 0.000 0.300 470 F C 1.568 177.332 175.800 -0.059 0.000 1.103 470 F CA -0.328 57.562 58.000 -0.184 0.000 1.342 470 F CB 0.093 38.965 39.000 -0.212 0.000 1.098 470 F HN 0.058 nan 8.300 nan 0.000 0.586 471 Y N 0.837 121.124 120.300 -0.022 0.000 2.102 471 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 471 Y C 2.262 178.048 175.900 -0.190 0.000 1.178 471 Y CA 2.098 60.095 58.100 -0.171 0.000 1.146 471 Y CB -0.520 37.683 38.460 -0.428 0.000 0.968 471 Y HN 0.134 nan 8.280 nan 0.000 0.504 472 H N -0.859 118.431 119.070 0.366 0.000 2.652 472 H HA 0.220 4.776 4.556 0.000 0.000 0.274 472 H C 0.533 175.947 175.328 0.144 0.000 1.021 472 H CA -0.168 56.059 56.048 0.299 0.000 1.187 472 H CB 0.197 30.053 29.762 0.157 0.000 1.505 472 H HN 0.187 nan 8.280 nan 0.000 0.530 473 K N 2.019 122.498 120.400 0.131 0.000 2.414 473 K HA 0.175 4.495 4.320 0.000 0.000 0.272 473 K C 0.230 176.904 176.600 0.123 0.000 0.993 473 K CA 0.059 56.330 56.287 -0.027 0.000 0.964 473 K CB 1.114 33.339 32.500 -0.459 0.000 0.925 473 K HN 0.003 nan 8.250 nan 0.000 0.487 474 V N -0.649 119.314 119.914 0.082 0.000 3.155 474 V HA 0.398 4.518 4.120 0.000 0.000 0.313 474 V C 0.122 176.362 176.094 0.244 0.000 1.162 474 V CA -1.160 61.190 62.300 0.083 0.000 1.048 474 V CB 1.708 33.441 31.823 -0.150 0.000 1.092 474 V HN 0.983 nan 8.190 nan 0.000 0.447 475 N N 0.935 119.720 118.700 0.142 0.000 2.696 475 N HA -0.194 4.546 4.740 0.000 0.000 0.256 475 N C -0.908 174.749 175.510 0.245 0.000 1.031 475 N CA 1.405 54.526 53.050 0.119 0.000 0.730 475 N CB -0.914 37.621 38.487 0.080 0.000 0.894 475 N HN 1.207 nan 8.380 nan 0.000 0.544 476 F N -2.021 117.941 119.950 0.020 0.000 2.668 476 F HA 0.665 5.192 4.527 0.000 0.000 0.309 476 F C -0.794 175.020 175.800 0.024 0.000 1.117 476 F CA -1.001 57.031 58.000 0.054 0.000 0.951 476 F CB 0.861 39.947 39.000 0.144 0.000 1.323 476 F HN -0.101 nan 8.300 nan 0.000 0.451 477 S N 2.641 118.325 115.700 -0.026 0.000 2.433 477 S HA 0.522 4.992 4.470 0.000 0.000 0.310 477 S C -2.781 171.821 174.600 0.004 0.000 1.097 477 S CA -1.209 56.901 58.200 -0.150 0.000 1.103 477 S CB 1.142 64.319 63.200 -0.038 0.000 0.992 477 S HN 0.404 nan 8.310 nan 0.000 0.469 478 P HA 0.133 nan 4.420 nan 0.000 0.261 478 P C -2.243 175.019 177.300 -0.063 0.000 1.183 478 P CA -0.762 62.317 63.100 -0.034 0.000 0.761 478 P CB -0.325 31.342 31.700 -0.055 0.000 0.785 479 P HA 0.352 nan 4.420 nan 0.000 0.272 479 P C -0.129 177.124 177.300 -0.079 0.000 1.230 479 P CA 0.180 63.235 63.100 -0.074 0.000 0.788 479 P CB 0.790 32.447 31.700 -0.071 0.000 0.949 480 G N 0.269 109.031 108.800 -0.065 0.000 2.521 480 G HA2 0.065 4.025 3.960 0.000 0.000 0.589 480 G HA3 0.065 4.025 3.960 0.000 0.000 0.589 480 G C -1.635 173.199 174.900 -0.109 0.000 1.501 480 G CA -0.845 44.208 45.100 -0.079 0.000 0.887 480 G HN 0.635 nan 8.290 nan 0.000 0.654 481 D N 1.233 121.571 120.400 -0.104 0.000 2.339 481 D HA 0.434 5.074 4.640 0.000 0.000 0.256 481 D C 2.052 178.243 176.300 -0.181 0.000 1.214 481 D CA 0.597 54.524 54.000 -0.121 0.000 0.877 481 D CB 1.172 41.919 40.800 -0.088 0.000 1.111 481 D HN 0.665 nan 8.370 nan 0.000 0.478 482 T N 0.752 115.155 114.554 -0.252 0.000 2.977 482 T HA -0.155 4.195 4.350 0.000 0.000 0.271 482 T C 1.370 175.937 174.700 -0.221 0.000 1.105 482 T CA 0.837 62.718 62.100 -0.364 0.000 1.116 482 T CB -0.290 68.270 68.868 -0.512 0.000 0.878 482 T HN 0.444 nan 8.240 nan 0.000 0.509 483 N N 0.857 119.467 118.700 -0.151 0.000 2.453 483 N HA -0.011 4.729 4.740 0.000 0.000 0.183 483 N C 1.226 176.670 175.510 -0.111 0.000 1.041 483 N CA 0.811 53.798 53.050 -0.104 0.000 0.900 483 N CB -0.081 38.361 38.487 -0.075 0.000 0.961 483 N HN 0.401 nan 8.380 nan 0.000 0.443 484 S N 0.496 116.113 115.700 -0.139 0.000 2.603 484 S HA 0.155 4.625 4.470 0.000 0.000 0.220 484 S C 0.655 175.126 174.600 -0.215 0.000 0.967 484 S CA 0.139 58.243 58.200 -0.161 0.000 0.920 484 S CB 0.262 63.374 63.200 -0.146 0.000 0.773 484 S HN 0.190 nan 8.310 nan 0.000 0.529 485 L N 1.315 122.430 121.223 -0.180 0.000 2.379 485 L HA 0.442 4.782 4.340 0.000 0.000 0.269 485 L C -0.199 176.618 176.870 -0.089 0.000 1.084 485 L CA -0.900 53.850 54.840 -0.149 0.000 0.802 485 L CB 0.372 42.383 42.059 -0.079 0.000 1.175 485 L HN 0.076 nan 8.230 nan 0.000 0.448 486 F N 1.767 121.749 119.950 0.053 0.000 2.553 486 F HA 0.145 4.672 4.527 0.000 0.000 0.356 486 F C -1.661 174.153 175.800 0.023 0.000 1.142 486 F CA -1.779 56.249 58.000 0.046 0.000 1.322 486 F CB -0.500 38.549 39.000 0.082 0.000 1.126 486 F HN 0.205 nan 8.300 nan 0.000 0.599 487 P HA 0.129 nan 4.420 nan 0.000 0.264 487 P C 0.592 177.932 177.300 0.067 0.000 1.183 487 P CA 1.334 64.490 63.100 0.094 0.000 0.763 487 P CB 0.435 32.173 31.700 0.064 0.000 0.807 488 G N 1.425 110.224 108.800 -0.002 0.000 2.176 488 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 488 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 488 G C 0.233 175.093 174.900 -0.068 0.000 0.979 488 G CA 0.054 45.121 45.100 -0.055 0.000 0.641 488 G HN 0.589 nan 8.290 nan 0.000 0.530 489 T N 0.956 115.513 114.554 0.005 0.000 2.794 489 T HA 0.410 4.760 4.350 0.000 0.000 0.296 489 T C 0.243 174.967 174.700 0.039 0.000 0.949 489 T CA -0.046 62.070 62.100 0.027 0.000 1.101 489 T CB 0.652 69.602 68.868 0.137 0.000 0.905 489 T HN 0.292 nan 8.240 nan 0.000 0.516 490 W N 3.621 124.904 121.300 -0.029 0.000 2.202 490 W HA 0.478 5.138 4.660 0.000 0.000 0.332 490 W C 0.036 176.626 176.519 0.118 0.000 1.263 490 W CA -0.263 57.074 57.345 -0.014 0.000 1.223 490 W CB 0.362 29.748 29.460 -0.124 0.000 1.128 490 W HN 0.708 nan 8.180 nan 0.000 0.573 491 Y N 0.531 121.025 120.300 0.322 0.000 2.625 491 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 491 Y C -1.335 174.752 175.900 0.311 0.000 1.123 491 Y CA -2.171 56.077 58.100 0.246 0.000 1.046 491 Y CB 0.355 38.874 38.460 0.099 0.000 1.299 491 Y HN 0.219 nan 8.280 nan 0.000 0.464 492 L N 2.879 124.293 121.223 0.320 0.000 2.385 492 L HA 0.309 4.649 4.340 0.000 0.000 0.281 492 L C 0.931 177.780 176.870 -0.035 0.000 1.106 492 L CA 0.636 55.457 54.840 -0.031 0.000 0.856 492 L CB 0.557 42.593 42.059 -0.038 0.000 1.186 492 L HN 0.999 nan 8.230 nan 0.000 0.453 493 E N 4.336 124.408 120.200 -0.215 0.000 2.140 493 E HA 0.043 4.393 4.350 0.000 0.000 0.191 493 E C 0.200 176.690 176.600 -0.183 0.000 0.973 493 E CA 0.117 56.453 56.400 -0.106 0.000 0.829 493 E CB 0.456 30.060 29.700 -0.160 0.000 0.781 493 E HN 0.666 nan 8.360 nan 0.000 0.466 494 R N -0.575 119.740 120.500 -0.308 0.000 2.604 494 R HA 0.283 4.623 4.340 0.000 0.000 0.261 494 R C -2.135 173.921 176.300 -0.406 0.000 1.080 494 R CA -0.521 55.369 56.100 -0.351 0.000 0.917 494 R CB 1.857 32.029 30.300 -0.214 0.000 1.252 494 R HN -0.074 nan 8.270 nan 0.000 0.456 495 V N 4.411 124.022 119.914 -0.505 0.000 2.357 495 V HA 0.271 4.391 4.120 0.000 0.000 0.284 495 V C -0.163 175.830 176.094 -0.170 0.000 1.018 495 V CA -0.660 61.453 62.300 -0.312 0.000 0.841 495 V CB 1.152 32.794 31.823 -0.301 0.000 0.991 495 V HN 0.900 nan 8.190 nan 0.000 0.437 496 D N 3.438 123.784 120.400 -0.089 0.000 2.478 496 D HA 0.158 4.798 4.640 0.000 0.000 0.269 496 D C 0.868 177.163 176.300 -0.008 0.000 1.232 496 D CA -0.582 53.393 54.000 -0.042 0.000 1.059 496 D CB 0.827 41.609 40.800 -0.031 0.000 1.104 496 D HN 0.354 nan 8.370 nan 0.000 0.566 497 E N -1.116 119.088 120.200 0.007 0.000 2.265 497 E HA -0.137 4.213 4.350 0.000 0.000 0.196 497 E C 1.188 177.808 176.600 0.033 0.000 0.996 497 E CA 1.214 57.625 56.400 0.018 0.000 0.832 497 E CB -0.321 29.391 29.700 0.020 0.000 0.756 497 E HN 0.401 nan 8.360 nan 0.000 0.491 498 Q N -0.809 119.020 119.800 0.048 0.000 2.222 498 Q HA 0.213 4.554 4.340 0.000 0.000 0.206 498 Q C -0.492 175.608 176.000 0.166 0.000 0.877 498 Q CA 0.064 55.917 55.803 0.084 0.000 0.958 498 Q CB -0.128 28.646 28.738 0.060 0.000 1.075 498 Q HN 0.431 nan 8.270 nan 0.000 0.483 499 H N -1.379 117.719 119.070 0.046 0.000 3.080 499 H HA -0.190 4.366 4.556 0.000 0.000 0.254 499 H C -0.633 174.711 175.328 0.028 0.000 1.179 499 H CA 0.104 56.187 56.048 0.058 0.000 1.144 499 H CB -0.320 29.488 29.762 0.078 0.000 1.261 499 H HN 0.198 nan 8.280 nan 0.000 0.333 500 R N 1.283 121.856 120.500 0.122 0.000 2.340 500 R HA 0.365 4.705 4.340 0.000 0.000 0.300 500 R C 0.055 176.346 176.300 -0.015 0.000 1.069 500 R CA -0.399 55.735 56.100 0.056 0.000 0.984 500 R CB 0.907 31.223 30.300 0.027 0.000 1.003 500 R HN 0.178 nan 8.270 nan 0.000 0.459 501 R N 1.034 121.511 120.500 -0.039 0.000 2.312 501 R HA 0.174 4.514 4.340 0.000 0.000 0.311 501 R C -0.316 175.782 176.300 -0.337 0.000 1.004 501 R CA -0.566 55.399 56.100 -0.225 0.000 0.902 501 R CB 1.620 31.796 30.300 -0.206 0.000 1.073 501 R HN 0.161 nan 8.270 nan 0.000 0.457 502 K N 3.610 123.728 120.400 -0.470 0.000 2.244 502 K HA 0.368 4.688 4.320 0.000 0.000 0.260 502 K C -1.562 174.690 176.600 -0.580 0.000 0.951 502 K CA -0.605 55.469 56.287 -0.356 0.000 0.826 502 K CB 0.863 33.246 32.500 -0.195 0.000 1.108 502 K HN 0.493 nan 8.250 nan 0.000 0.433 503 Y N 0.829 121.106 120.300 -0.038 0.000 2.487 503 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 503 Y C 0.595 176.495 175.900 -0.001 0.000 1.076 503 Y CA -0.524 57.565 58.100 -0.019 0.000 1.115 503 Y CB 2.571 41.071 38.460 0.068 0.000 1.235 503 Y HN 0.869 nan 8.280 nan 0.000 0.468 504 A N 2.231 124.944 122.820 -0.180 0.000 2.485 504 A HA 0.878 5.199 4.320 0.000 0.000 0.292 504 A C -1.400 175.749 177.584 -0.725 0.000 1.147 504 A CA -1.031 50.745 52.037 -0.436 0.000 0.750 504 A CB 2.090 20.750 19.000 -0.566 0.000 1.331 504 A HN 0.750 nan 8.150 nan 0.000 0.419 505 R N 0.824 120.876 120.500 -0.748 0.000 2.561 505 R HA 0.399 4.739 4.340 0.000 0.000 0.297 505 R C -0.608 175.536 176.300 -0.258 0.000 0.969 505 R CA -0.667 54.945 56.100 -0.813 0.000 0.879 505 R CB 1.406 30.732 30.300 -1.624 0.000 1.178 505 R HN 0.847 nan 8.270 nan 0.000 0.445 506 R N 4.774 125.259 120.500 -0.025 0.000 2.489 506 R HA 0.173 4.513 4.340 0.000 0.000 0.287 506 R C -2.156 174.090 176.300 -0.090 0.000 1.053 506 R CA -1.328 54.774 56.100 0.004 0.000 1.036 506 R CB 0.617 30.929 30.300 0.020 0.000 0.966 506 R HN 0.393 nan 8.270 nan 0.000 0.432 507 P HA -0.087 nan 4.420 nan 0.000 0.266 507 P C -0.661 176.606 177.300 -0.055 0.000 1.193 507 P CA 0.355 63.409 63.100 -0.077 0.000 0.770 507 P CB 0.634 32.304 31.700 -0.049 0.000 0.836 508 V N 0.000 119.879 119.914 -0.058 0.000 2.409 508 V HA 0.000 4.120 4.120 0.000 0.000 0.244 508 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 508 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 508 V HN 0.000 nan 8.190 nan 0.000 0.556