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 3be7_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIKFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.039 176.300 -0.435 0.000 2.045 5 D CA 0.000 53.838 54.000 -0.269 0.000 0.868 5 D CB 0.000 40.711 40.800 -0.149 0.000 0.688 6 F N 1.688 121.644 119.950 0.011 0.000 2.565 6 F HA 0.554 5.082 4.527 0.002 0.000 0.313 6 F C -0.838 174.966 175.800 0.008 0.000 1.091 6 F CA -0.854 57.155 58.000 0.015 0.000 0.915 6 F CB 1.985 41.005 39.000 0.032 0.000 1.208 6 F HN 0.146 nan 8.300 nan 0.000 0.453 7 L N 5.395 126.755 121.223 0.228 0.000 2.325 7 L HA 0.569 4.910 4.340 0.002 0.000 0.281 7 L C -1.034 175.886 176.870 0.083 0.000 1.004 7 L CA -0.446 54.463 54.840 0.114 0.000 0.823 7 L CB 1.362 43.460 42.059 0.064 0.000 1.236 7 L HN 0.566 nan 8.230 nan 0.000 0.415 8 I N 5.731 126.322 120.570 0.034 0.000 2.310 8 I HA 0.224 4.395 4.170 0.002 0.000 0.287 8 I C 0.160 176.250 176.117 -0.045 0.000 1.073 8 I CA -0.657 60.624 61.300 -0.032 0.000 1.216 8 I CB 0.676 38.638 38.000 -0.063 0.000 1.415 8 I HN 0.346 nan 8.210 nan 0.000 0.480 9 K N 5.317 125.690 120.400 -0.046 0.000 2.349 9 K HA 0.374 4.695 4.320 0.002 0.000 0.288 9 K C 0.142 176.695 176.600 -0.078 0.000 1.058 9 K CA -0.052 56.208 56.287 -0.044 0.000 0.953 9 K CB 1.560 34.041 32.500 -0.031 0.000 0.997 9 K HN 0.748 nan 8.250 nan 0.000 0.477 10 S N 0.812 116.477 115.700 -0.059 0.000 2.705 10 S HA 0.275 4.747 4.470 0.002 0.000 0.280 10 S C 0.805 175.384 174.600 -0.036 0.000 1.174 10 S CA -0.888 57.269 58.200 -0.072 0.000 0.823 10 S CB 1.775 64.920 63.200 -0.092 0.000 1.162 10 S HN 0.585 nan 8.310 nan 0.000 0.487 11 K N -0.104 120.273 120.400 -0.038 0.000 2.147 11 K HA 0.254 4.575 4.320 0.002 0.000 0.205 11 K C 0.801 177.393 176.600 -0.013 0.000 1.049 11 K CA 1.272 57.543 56.287 -0.027 0.000 0.936 11 K CB -0.593 31.887 32.500 -0.033 0.000 0.722 11 K HN 0.981 nan 8.250 nan 0.000 0.446 12 G N -1.149 107.656 108.800 0.009 0.000 2.339 12 G HA2 0.182 4.143 3.960 0.002 0.000 0.302 12 G HA3 0.182 4.143 3.960 0.002 0.000 0.302 12 G C -2.077 172.877 174.900 0.089 0.000 1.425 12 G CA -0.569 44.549 45.100 0.029 0.000 0.899 12 G HN 0.195 nan 8.290 nan 0.000 0.619 13 Y N -0.789 119.486 120.300 -0.042 0.000 2.536 13 Y HA 0.835 5.386 4.550 0.002 0.000 0.347 13 Y C -0.676 175.197 175.900 -0.045 0.000 1.000 13 Y CA -1.942 56.133 58.100 -0.042 0.000 1.051 13 Y CB 1.926 40.364 38.460 -0.036 0.000 1.259 13 Y HN 0.711 nan 8.280 nan 0.000 0.468 14 L N 4.221 125.452 121.223 0.013 0.000 2.361 14 L HA 0.255 4.596 4.340 0.002 0.000 0.278 14 L C -0.159 176.707 176.870 -0.007 0.000 1.113 14 L CA 0.238 55.038 54.840 -0.068 0.000 0.849 14 L CB 0.129 42.170 42.059 -0.031 0.000 1.155 14 L HN 0.847 nan 8.230 nan 0.000 0.452 15 D N 4.103 124.413 120.400 -0.150 0.000 2.312 15 D HA 0.008 4.649 4.640 0.002 0.000 0.252 15 D C 0.708 176.985 176.300 -0.038 0.000 1.150 15 D CA -0.086 53.885 54.000 -0.048 0.000 0.870 15 D CB 1.319 42.058 40.800 -0.102 0.000 1.153 15 D HN 0.698 nan 8.370 nan 0.000 0.457 16 I N 3.508 124.068 120.570 -0.016 0.000 3.783 16 I HA -0.068 4.103 4.170 0.002 0.000 0.310 16 I C 1.898 178.008 176.117 -0.012 0.000 1.274 16 I CA 0.328 61.619 61.300 -0.015 0.000 1.294 16 I CB 0.279 38.275 38.000 -0.007 0.000 1.051 16 I HN 0.331 nan 8.210 nan 0.000 0.435 17 Q N -0.014 119.776 119.800 -0.018 0.000 2.049 17 Q HA -0.115 4.226 4.340 0.002 0.000 0.198 17 Q C 2.206 178.197 176.000 -0.014 0.000 0.971 17 Q CA 2.560 58.355 55.803 -0.012 0.000 0.833 17 Q CB -0.267 28.462 28.738 -0.015 0.000 0.896 17 Q HN 0.610 nan 8.270 nan 0.000 0.434 18 T N -5.488 109.049 114.554 -0.027 0.000 3.039 18 T HA 0.336 4.687 4.350 0.002 0.000 0.250 18 T C 1.429 176.107 174.700 -0.036 0.000 1.052 18 T CA 0.544 62.626 62.100 -0.032 0.000 1.125 18 T CB 0.497 69.340 68.868 -0.042 0.000 0.908 18 T HN 0.365 nan 8.240 nan 0.000 0.473 19 G N 1.048 109.820 108.800 -0.047 0.000 2.179 19 G HA2 -0.195 3.766 3.960 0.002 0.000 0.220 19 G HA3 -0.195 3.766 3.960 0.002 0.000 0.220 19 G C -0.223 174.631 174.900 -0.077 0.000 0.990 19 G CA -0.083 44.986 45.100 -0.051 0.000 0.646 19 G HN 0.632 nan 8.290 nan 0.000 0.517 20 E N 0.542 120.680 120.200 -0.104 0.000 2.290 20 E HA 0.397 4.748 4.350 0.002 0.000 0.277 20 E C 0.950 177.431 176.600 -0.199 0.000 1.035 20 E CA -0.535 55.783 56.400 -0.138 0.000 0.873 20 E CB 0.386 29.996 29.700 -0.149 0.000 1.029 20 E HN 0.531 nan 8.360 nan 0.000 0.419 21 I N 2.927 123.395 120.570 -0.170 0.000 2.293 21 I HA 0.221 4.392 4.170 0.002 0.000 0.299 21 I C -0.166 175.807 176.117 -0.240 0.000 1.153 21 I CA 0.158 61.341 61.300 -0.195 0.000 1.302 21 I CB -0.307 37.622 38.000 -0.120 0.000 1.460 21 I HN 0.250 nan 8.210 nan 0.000 0.552 22 I N 5.414 125.725 120.570 -0.431 0.000 2.325 22 I HA 0.230 4.401 4.170 0.002 0.000 0.291 22 I C 0.553 176.529 176.117 -0.235 0.000 1.019 22 I CA -0.514 60.543 61.300 -0.406 0.000 1.302 22 I CB 0.960 38.575 38.000 -0.642 0.000 1.401 22 I HN 0.524 nan 8.210 nan 0.000 0.485 23 K N 5.869 126.214 120.400 -0.093 0.000 2.292 23 K HA 0.592 4.913 4.320 0.002 0.000 0.290 23 K C -0.643 175.987 176.600 0.051 0.000 1.083 23 K CA 0.026 56.306 56.287 -0.011 0.000 0.918 23 K CB 0.507 32.995 32.500 -0.019 0.000 1.089 23 K HN 0.763 nan 8.250 nan 0.000 0.473 24 A N 3.560 126.455 122.820 0.126 0.000 2.610 24 A HA 0.431 4.753 4.320 0.002 0.000 0.291 24 A C -1.593 176.048 177.584 0.095 0.000 1.086 24 A CA -1.022 51.100 52.037 0.142 0.000 0.677 24 A CB 1.084 20.243 19.000 0.266 0.000 1.278 24 A HN 0.586 nan 8.150 nan 0.000 0.414 25 D N 0.290 120.718 120.400 0.046 0.000 2.277 25 D HA 0.640 5.281 4.640 0.002 0.000 0.250 25 D C -0.709 175.578 176.300 -0.021 0.000 1.032 25 D CA 0.098 54.104 54.000 0.011 0.000 0.947 25 D CB 1.460 42.265 40.800 0.008 0.000 1.159 25 D HN 0.416 nan 8.370 nan 0.000 0.460 26 L N 1.449 122.650 121.223 -0.036 0.000 2.381 26 L HA 0.367 4.708 4.340 0.002 0.000 0.274 26 L C -0.715 176.153 176.870 -0.004 0.000 0.988 26 L CA -1.039 53.767 54.840 -0.057 0.000 0.824 26 L CB 1.789 43.786 42.059 -0.103 0.000 1.263 26 L HN 0.058 nan 8.230 nan 0.000 0.410 27 L N 4.873 126.099 121.223 0.005 0.000 2.292 27 L HA 0.522 4.863 4.340 0.002 0.000 0.284 27 L C -0.620 176.282 176.870 0.054 0.000 1.065 27 L CA 0.035 54.897 54.840 0.036 0.000 0.806 27 L CB 0.892 42.966 42.059 0.025 0.000 1.175 27 L HN 0.329 nan 8.230 nan 0.000 0.431 28 I N 5.712 126.344 120.570 0.103 0.000 2.410 28 I HA 0.471 4.642 4.170 0.002 0.000 0.286 28 I C -0.346 175.844 176.117 0.122 0.000 1.009 28 I CA -0.472 60.904 61.300 0.128 0.000 1.111 28 I CB 1.284 39.402 38.000 0.196 0.000 1.262 28 I HN 0.694 nan 8.210 nan 0.000 0.443 29 R N 4.457 125.005 120.500 0.081 0.000 2.604 29 R HA 0.545 4.886 4.340 0.002 0.000 0.281 29 R C -0.209 176.121 176.300 0.050 0.000 1.020 29 R CA -0.664 55.468 56.100 0.054 0.000 0.899 29 R CB 1.044 31.359 30.300 0.024 0.000 1.205 29 R HN 0.416 nan 8.270 nan 0.000 0.450 30 N N 1.160 119.886 118.700 0.042 0.000 2.708 30 N HA -0.234 4.507 4.740 0.002 0.000 0.249 30 N C 0.587 176.128 175.510 0.052 0.000 1.097 30 N CA 1.798 54.871 53.050 0.039 0.000 0.710 30 N CB -0.866 37.636 38.487 0.026 0.000 1.032 30 N HN 1.244 nan 8.380 nan 0.000 0.551 31 G N -1.726 107.118 108.800 0.072 0.000 2.176 31 G HA2 -0.342 3.619 3.960 0.002 0.000 0.253 31 G HA3 -0.342 3.619 3.960 0.002 0.000 0.253 31 G C 0.135 175.078 174.900 0.072 0.000 0.979 31 G CA 1.051 46.197 45.100 0.075 0.000 0.641 31 G HN 0.507 nan 8.290 nan 0.000 0.530 32 K N -0.506 119.935 120.400 0.069 0.000 2.295 32 K HA 0.767 5.088 4.320 0.002 0.000 0.239 32 K C 0.327 176.971 176.600 0.074 0.000 0.991 32 K CA -0.912 55.417 56.287 0.071 0.000 0.845 32 K CB 1.562 34.097 32.500 0.059 0.000 1.197 32 K HN 0.137 nan 8.250 nan 0.000 0.441 33 I N 2.530 123.146 120.570 0.077 0.000 2.363 33 I HA 0.076 4.247 4.170 0.002 0.000 0.292 33 I C 0.760 176.903 176.117 0.044 0.000 1.075 33 I CA -0.024 61.306 61.300 0.050 0.000 1.333 33 I CB 1.227 39.242 38.000 0.024 0.000 1.415 33 I HN 0.786 nan 8.210 nan 0.000 0.502 34 A N 6.043 128.883 122.820 0.033 0.000 1.862 34 A HA 0.163 4.484 4.320 0.002 0.000 0.211 34 A C 0.841 178.434 177.584 0.017 0.000 1.220 34 A CA 0.830 52.885 52.037 0.029 0.000 0.616 34 A CB 0.225 19.242 19.000 0.028 0.000 0.878 34 A HN 0.651 nan 8.150 nan 0.000 0.453 35 E N -0.641 119.561 120.200 0.005 0.000 2.272 35 E HA 0.566 4.917 4.350 0.002 0.000 0.269 35 E C -1.775 174.810 176.600 -0.025 0.000 0.877 35 E CA -0.328 56.070 56.400 -0.003 0.000 0.755 35 E CB 1.957 31.660 29.700 0.005 0.000 1.192 35 E HN 0.360 nan 8.360 nan 0.000 0.422 36 I N 1.880 122.435 120.570 -0.026 0.000 2.389 36 I HA 0.608 4.779 4.170 0.002 0.000 0.288 36 I C 0.667 176.793 176.117 0.015 0.000 0.999 36 I CA -0.239 61.040 61.300 -0.035 0.000 1.129 36 I CB 1.645 39.605 38.000 -0.066 0.000 1.288 36 I HN 0.746 nan 8.210 nan 0.000 0.444 37 G N 5.594 114.410 108.800 0.026 0.000 2.480 37 G HA2 0.030 3.991 3.960 0.002 0.000 0.109 37 G HA3 0.030 3.991 3.960 0.002 0.000 0.109 37 G C -1.229 173.689 174.900 0.029 0.000 1.172 37 G CA -0.784 44.340 45.100 0.040 0.000 1.091 37 G HN 0.366 nan 8.290 nan 0.000 0.464 38 K N 0.645 121.057 120.400 0.021 0.000 2.262 38 K HA 0.574 4.895 4.320 0.002 0.000 0.282 38 K C -0.976 175.631 176.600 0.012 0.000 1.066 38 K CA -0.233 56.063 56.287 0.015 0.000 0.901 38 K CB 0.975 33.482 32.500 0.012 0.000 1.089 38 K HN 0.278 nan 8.250 nan 0.000 0.476 39 I N 3.025 123.602 120.570 0.010 0.000 2.362 39 I HA 0.053 4.224 4.170 0.002 0.000 0.289 39 I C 0.151 176.272 176.117 0.007 0.000 0.994 39 I CA -0.771 60.534 61.300 0.009 0.000 1.158 39 I CB 1.344 39.350 38.000 0.009 0.000 1.315 39 I HN 0.440 nan 8.210 nan 0.000 0.451 40 N N 3.677 122.381 118.700 0.006 0.000 2.394 40 N HA -0.113 4.628 4.740 0.002 0.000 0.277 40 N C 0.289 175.801 175.510 0.003 0.000 1.346 40 N CA 0.434 53.487 53.050 0.004 0.000 0.910 40 N CB 0.394 38.883 38.487 0.003 0.000 1.201 40 N HN 0.610 nan 8.380 nan 0.000 0.488 41 T N 2.849 117.405 114.554 0.003 0.000 3.474 41 T HA 0.082 4.433 4.350 0.002 0.000 0.270 41 T C 1.036 175.735 174.700 -0.001 0.000 1.079 41 T CA -0.038 62.064 62.100 0.003 0.000 1.110 41 T CB -0.235 68.636 68.868 0.005 0.000 1.087 41 T HN 0.585 nan 8.240 nan 0.000 0.784 42 K N 2.589 122.987 120.400 -0.003 0.000 2.065 42 K HA 0.097 4.418 4.320 0.002 0.000 0.211 42 K C 1.483 178.076 176.600 -0.012 0.000 1.025 42 K CA 0.794 57.077 56.287 -0.007 0.000 0.948 42 K CB 0.223 32.720 32.500 -0.006 0.000 0.798 42 K HN 0.465 nan 8.250 nan 0.000 0.450 43 D N -0.308 120.081 120.400 -0.018 0.000 2.454 43 D HA 0.104 4.745 4.640 0.002 0.000 0.247 43 D C 0.552 176.830 176.300 -0.037 0.000 1.143 43 D CA 0.801 54.784 54.000 -0.027 0.000 0.972 43 D CB 0.036 40.816 40.800 -0.032 0.000 1.070 43 D HN 0.289 nan 8.370 nan 0.000 0.433 44 A N 0.160 122.948 122.820 -0.053 0.000 2.858 44 A HA 0.517 4.839 4.320 0.002 0.000 0.232 44 A C 0.274 177.811 177.584 -0.078 0.000 1.258 44 A CA -0.033 51.954 52.037 -0.083 0.000 0.909 44 A CB 0.323 19.243 19.000 -0.133 0.000 1.491 44 A HN 0.191 nan 8.150 nan 0.000 0.472 45 T N -1.509 112.965 114.554 -0.134 0.000 2.766 45 T HA 0.490 4.841 4.350 0.002 0.000 0.295 45 T C -0.469 174.271 174.700 0.067 0.000 1.024 45 T CA -0.190 61.878 62.100 -0.053 0.000 1.018 45 T CB 0.415 69.234 68.868 -0.080 0.000 1.002 45 T HN 0.808 nan 8.240 nan 0.000 0.532 46 V N 3.046 123.030 119.914 0.116 0.000 2.483 46 V HA 0.400 4.521 4.120 0.002 0.000 0.297 46 V C 0.083 176.262 176.094 0.141 0.000 1.027 46 V CA -0.886 61.488 62.300 0.124 0.000 0.855 46 V CB 1.402 33.258 31.823 0.055 0.000 0.995 46 V HN 0.859 nan 8.190 nan 0.000 0.424 47 I N 3.554 124.204 120.570 0.134 0.000 2.379 47 I HA 0.183 4.354 4.170 0.002 0.000 0.290 47 I C 0.746 176.834 176.117 -0.048 0.000 1.063 47 I CA 0.473 61.783 61.300 0.016 0.000 1.351 47 I CB 1.231 39.177 38.000 -0.089 0.000 1.410 47 I HN 0.569 nan 8.210 nan 0.000 0.505 48 S N 7.725 123.400 115.700 -0.043 0.000 2.399 48 S HA 0.479 4.950 4.470 0.002 0.000 0.301 48 S C -0.302 174.238 174.600 -0.100 0.000 1.093 48 S CA -0.494 57.672 58.200 -0.056 0.000 1.077 48 S CB -0.169 63.015 63.200 -0.026 0.000 0.980 48 S HN 0.394 nan 8.310 nan 0.000 0.494 49 I N 7.834 128.322 120.570 -0.138 0.000 2.328 49 I HA 0.350 4.521 4.170 0.002 0.000 0.287 49 I C -2.143 173.917 176.117 -0.096 0.000 1.012 49 I CA -2.322 58.884 61.300 -0.157 0.000 1.195 49 I CB 1.747 39.589 38.000 -0.263 0.000 1.350 49 I HN 0.428 nan 8.210 nan 0.000 0.464 50 P HA 0.222 nan 4.420 nan 0.000 0.280 50 P C -0.342 176.926 177.300 -0.054 0.000 1.244 50 P CA -0.004 63.066 63.100 -0.051 0.000 0.784 50 P CB 0.631 32.310 31.700 -0.035 0.000 0.913 51 D N -0.186 120.187 120.400 -0.046 0.000 2.911 51 D HA -0.132 4.509 4.640 0.002 0.000 0.199 51 D C -0.414 175.862 176.300 -0.039 0.000 1.041 51 D CA 0.838 54.816 54.000 -0.037 0.000 1.013 51 D CB -1.001 39.782 40.800 -0.027 0.000 1.093 51 D HN 0.335 nan 8.370 nan 0.000 0.431 52 L N 1.442 122.632 121.223 -0.055 0.000 2.282 52 L HA 0.491 4.832 4.340 0.002 0.000 0.288 52 L C 0.760 177.604 176.870 -0.043 0.000 1.033 52 L CA -0.686 54.124 54.840 -0.050 0.000 0.807 52 L CB 1.401 43.420 42.059 -0.066 0.000 1.209 52 L HN -0.133 nan 8.230 nan 0.000 0.423 53 I N 3.882 124.436 120.570 -0.027 0.000 2.471 53 I HA 0.083 4.254 4.170 0.002 0.000 0.286 53 I C -0.271 175.850 176.117 0.006 0.000 1.079 53 I CA -0.228 61.063 61.300 -0.015 0.000 1.398 53 I CB 0.943 38.925 38.000 -0.030 0.000 1.403 53 I HN 0.320 nan 8.210 nan 0.000 0.530 54 L N 8.248 129.497 121.223 0.043 0.000 2.289 54 L HA 0.531 4.872 4.340 0.002 0.000 0.285 54 L C -0.072 176.848 176.870 0.084 0.000 1.049 54 L CA -0.139 54.746 54.840 0.075 0.000 0.804 54 L CB 1.019 43.130 42.059 0.086 0.000 1.195 54 L HN 0.407 nan 8.230 nan 0.000 0.428 55 I N 0.881 121.480 120.570 0.048 0.000 2.892 55 I HA 0.731 4.902 4.170 0.002 0.000 0.306 55 I C -2.610 173.515 176.117 0.013 0.000 1.078 55 I CA -2.656 58.654 61.300 0.017 0.000 1.032 55 I CB 2.139 40.106 38.000 -0.055 0.000 1.229 55 I HN 0.329 nan 8.210 nan 0.000 0.435 56 P HA 0.156 nan 4.420 nan 0.000 0.269 56 P C 0.046 177.331 177.300 -0.025 0.000 1.209 56 P CA 0.028 63.134 63.100 0.009 0.000 0.776 56 P CB 0.492 32.205 31.700 0.023 0.000 0.876 57 G N 2.938 111.730 108.800 -0.012 0.000 2.353 57 G HA2 0.158 4.119 3.960 0.002 0.000 0.239 57 G HA3 0.158 4.119 3.960 0.002 0.000 0.239 57 G C -0.088 174.767 174.900 -0.075 0.000 1.295 57 G CA -0.396 44.673 45.100 -0.051 0.000 0.884 57 G HN 0.402 nan 8.290 nan 0.000 0.537 58 L N 1.404 122.492 121.223 -0.226 0.000 2.464 58 L HA 0.426 4.767 4.340 0.002 0.000 0.264 58 L C 0.775 177.649 176.870 0.007 0.000 1.199 58 L CA 0.004 54.663 54.840 -0.302 0.000 0.818 58 L CB 0.781 42.300 42.059 -0.900 0.000 1.102 58 L HN 0.364 nan 8.230 nan 0.000 0.473 59 M N 1.407 121.150 119.600 0.238 0.000 2.518 59 M HA 0.375 4.856 4.480 0.002 0.000 0.300 59 M C -1.364 175.351 176.300 0.693 0.000 1.175 59 M CA -0.618 54.978 55.300 0.492 0.000 0.890 59 M CB 2.516 35.319 32.600 0.338 0.000 1.710 59 M HN 0.385 nan 8.290 nan 0.000 0.453 60 D N 0.578 121.367 120.400 0.647 0.000 2.629 60 D HA 0.324 4.965 4.640 0.002 0.000 0.250 60 D C 0.062 176.617 176.300 0.425 0.000 1.126 60 D CA -0.067 54.229 54.000 0.493 0.000 0.852 60 D CB 1.829 42.749 40.800 0.201 0.000 1.335 60 D HN 0.699 nan 8.370 nan 0.000 0.518 61 S N 2.332 118.260 115.700 0.380 0.000 2.556 61 S HA 0.061 4.532 4.470 0.002 0.000 0.216 61 S C 0.391 175.093 174.600 0.170 0.000 0.970 61 S CA -0.032 58.405 58.200 0.396 0.000 0.912 61 S CB -0.125 63.315 63.200 0.400 0.000 0.790 61 S HN 0.574 nan 8.310 nan 0.000 0.504 62 H N 0.591 119.651 119.070 -0.016 0.000 2.895 62 H HA 0.525 5.082 4.556 0.002 0.000 0.282 62 H C -0.978 174.259 175.328 -0.150 0.000 1.338 62 H CA -0.601 55.378 56.048 -0.115 0.000 1.595 62 H CB 1.141 30.830 29.762 -0.121 0.000 1.771 62 H HN 0.274 nan 8.280 nan 0.000 0.573 63 V N 0.777 120.575 119.914 -0.194 0.000 3.001 63 V HA 0.557 4.678 4.120 0.002 0.000 0.314 63 V C -0.523 175.346 176.094 -0.376 0.000 1.099 63 V CA -0.803 61.404 62.300 -0.154 0.000 0.989 63 V CB 2.429 34.219 31.823 -0.054 0.000 1.040 63 V HN 0.700 nan 8.190 nan 0.000 0.434 64 H N 2.861 121.937 119.070 0.011 0.000 2.675 64 H HA 0.502 5.059 4.556 0.002 0.000 0.258 64 H C 0.471 175.848 175.328 0.081 0.000 1.271 64 H CA -0.221 55.828 56.048 0.002 0.000 1.462 64 H CB 1.767 31.512 29.762 -0.029 0.000 1.467 64 H HN 0.652 nan 8.280 nan 0.000 0.501 65 I N 1.423 122.016 120.570 0.038 0.000 2.333 65 I HA -0.132 4.039 4.170 0.002 0.000 0.246 65 I C 1.188 177.236 176.117 -0.116 0.000 1.106 65 I CA 0.800 61.989 61.300 -0.186 0.000 1.411 65 I CB 0.576 38.446 38.000 -0.216 0.000 1.082 65 I HN 0.225 nan 8.210 nan 0.000 0.420 66 V N 0.583 120.476 119.914 -0.035 0.000 2.546 66 V HA 0.795 4.916 4.120 0.002 0.000 0.284 66 V C -0.112 175.986 176.094 0.007 0.000 1.050 66 V CA 0.102 62.398 62.300 -0.006 0.000 0.981 66 V CB 0.583 32.396 31.823 -0.016 0.000 0.990 66 V HN 0.348 nan 8.190 nan 0.000 0.474 67 G N 3.579 112.385 108.800 0.011 0.000 2.322 67 G HA2 0.076 4.037 3.960 0.002 0.000 0.289 67 G HA3 0.076 4.037 3.960 0.002 0.000 0.289 67 G C -1.383 173.473 174.900 -0.072 0.000 1.687 67 G CA -0.694 44.385 45.100 -0.035 0.000 0.944 67 G HN 1.160 nan 8.290 nan 0.000 0.718 68 N N 0.752 119.394 118.700 -0.098 0.000 2.405 68 N HA 0.270 5.011 4.740 0.002 0.000 0.260 68 N C 0.303 175.537 175.510 -0.460 0.000 1.152 68 N CA -0.322 52.634 53.050 -0.157 0.000 0.948 68 N CB 1.095 39.571 38.487 -0.019 0.000 1.111 68 N HN 0.418 nan 8.380 nan 0.000 0.485 69 D N 0.806 120.499 120.400 -1.178 0.000 2.349 69 D HA 0.050 4.691 4.640 0.002 0.000 0.214 69 D C -0.294 175.528 176.300 -0.797 0.000 1.063 69 D CA 0.266 53.550 54.000 -1.193 0.000 0.847 69 D CB 0.270 40.006 40.800 -1.773 0.000 0.933 69 D HN 0.334 nan 8.370 nan 0.000 0.513 70 S N 1.142 116.642 115.700 -0.334 0.000 2.531 70 S HA 0.180 4.651 4.470 0.002 0.000 0.279 70 S C 0.496 175.096 174.600 0.001 0.000 1.305 70 S CA 0.025 58.293 58.200 0.115 0.000 1.058 70 S CB 1.425 64.837 63.200 0.353 0.000 0.899 70 S HN 0.017 nan 8.310 nan 0.000 0.493 71 K N 1.293 121.705 120.400 0.019 0.000 2.350 71 K HA 0.748 5.069 4.320 0.002 0.000 0.241 71 K C 0.508 177.118 176.600 0.018 0.000 0.994 71 K CA -0.579 55.706 56.287 -0.004 0.000 0.839 71 K CB 1.883 34.371 32.500 -0.020 0.000 1.244 71 K HN 0.838 nan 8.250 nan 0.000 0.443 72 G N 1.038 109.840 108.800 0.005 0.000 2.545 72 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 72 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 72 G C 0.260 175.165 174.900 0.008 0.000 1.314 72 G CA -0.127 44.978 45.100 0.008 0.000 0.906 72 G HN 0.666 nan 8.290 nan 0.000 0.563 73 E N 0.679 120.885 120.200 0.010 0.000 2.299 73 E HA 0.068 4.419 4.350 0.002 0.000 0.193 73 E C 2.256 178.863 176.600 0.011 0.000 0.998 73 E CA 1.277 57.681 56.400 0.006 0.000 0.851 73 E CB 0.009 29.712 29.700 0.005 0.000 0.795 73 E HN 0.699 nan 8.360 nan 0.000 0.492 74 E N 0.464 120.676 120.200 0.020 0.000 2.208 74 E HA -0.102 4.249 4.350 0.002 0.000 0.193 74 E C 1.862 178.479 176.600 0.028 0.000 0.988 74 E CA 1.204 57.619 56.400 0.025 0.000 0.828 74 E CB 0.005 29.725 29.700 0.034 0.000 0.763 74 E HN 0.094 nan 8.360 nan 0.000 0.478 75 S N 0.262 115.981 115.700 0.031 0.000 2.575 75 S HA 0.053 4.524 4.470 0.002 0.000 0.215 75 S C 1.781 176.389 174.600 0.014 0.000 0.966 75 S CA -0.305 57.918 58.200 0.038 0.000 0.911 75 S CB -0.110 63.121 63.200 0.051 0.000 0.780 75 S HN 0.199 nan 8.310 nan 0.000 0.514 76 I N 1.837 122.409 120.570 0.002 0.000 2.286 76 I HA 0.095 4.266 4.170 0.002 0.000 0.248 76 I C 2.009 178.113 176.117 -0.021 0.000 1.115 76 I CA 1.452 62.743 61.300 -0.015 0.000 1.392 76 I CB -0.201 37.789 38.000 -0.016 0.000 1.065 76 I HN 0.436 nan 8.210 nan 0.000 0.418 77 A N -0.734 122.080 122.820 -0.009 0.000 2.535 77 A HA 0.226 4.547 4.320 0.002 0.000 0.273 77 A C 0.076 177.661 177.584 0.000 0.000 1.267 77 A CA -0.411 51.619 52.037 -0.011 0.000 0.940 77 A CB -0.499 18.499 19.000 -0.005 0.000 1.101 77 A HN 0.234 nan 8.150 nan 0.000 0.521 78 D N 2.010 122.416 120.400 0.010 0.000 2.458 78 D HA 0.201 4.843 4.640 0.002 0.000 0.243 78 D C 1.092 177.409 176.300 0.028 0.000 1.146 78 D CA 0.642 54.661 54.000 0.031 0.000 0.877 78 D CB 1.101 41.934 40.800 0.055 0.000 1.176 78 D HN 0.449 nan 8.370 nan 0.000 0.461 79 S N 1.023 116.754 115.700 0.051 0.000 2.587 79 S HA 0.007 4.478 4.470 0.002 0.000 0.260 79 S C 1.381 176.033 174.600 0.087 0.000 1.353 79 S CA 0.071 58.319 58.200 0.081 0.000 0.995 79 S CB 0.732 64.011 63.200 0.131 0.000 0.912 79 S HN 0.392 nan 8.310 nan 0.000 0.568 80 S N -0.198 115.543 115.700 0.068 0.000 2.507 80 S HA -0.085 4.386 4.470 0.002 0.000 0.235 80 S C 1.379 175.930 174.600 -0.083 0.000 0.988 80 S CA 0.634 58.809 58.200 -0.041 0.000 0.944 80 S CB -0.881 62.246 63.200 -0.122 0.000 0.762 80 S HN 0.832 nan 8.310 nan 0.000 0.526 81 H N -0.104 118.972 119.070 0.009 0.000 2.502 81 H HA 0.185 4.742 4.556 0.002 0.000 0.283 81 H C 1.917 177.263 175.328 0.030 0.000 1.015 81 H CA 1.227 57.283 56.048 0.013 0.000 1.298 81 H CB -0.142 29.621 29.762 0.002 0.000 1.411 81 H HN 0.404 nan 8.280 nan 0.000 0.556 82 M N 0.957 120.652 119.600 0.157 0.000 2.108 82 M HA -0.052 4.429 4.480 0.002 0.000 0.261 82 M C 2.418 178.866 176.300 0.246 0.000 1.066 82 M CA 1.469 56.869 55.300 0.167 0.000 1.107 82 M CB -0.811 31.898 32.600 0.181 0.000 1.356 82 M HN 0.191 nan 8.290 nan 0.000 0.406 83 G N -1.812 107.089 108.800 0.168 0.000 2.462 83 G HA2 -0.197 3.764 3.960 0.002 0.000 0.220 83 G HA3 -0.197 3.764 3.960 0.002 0.000 0.220 83 G C 1.407 176.376 174.900 0.115 0.000 1.121 83 G CA 1.489 46.672 45.100 0.138 0.000 0.758 83 G HN 0.519 nan 8.290 nan 0.000 0.559 84 T N 0.452 115.044 114.554 0.063 0.000 2.894 84 T HA -0.015 4.336 4.350 0.002 0.000 0.258 84 T C 2.589 177.314 174.700 0.042 0.000 1.043 84 T CA 0.832 62.950 62.100 0.030 0.000 1.141 84 T CB -0.131 68.734 68.868 -0.005 0.000 0.873 84 T HN 0.060 nan 8.240 nan 0.000 0.449 85 V N 0.181 120.118 119.914 0.039 0.000 2.282 85 V HA -0.226 3.895 4.120 0.002 0.000 0.249 85 V C 2.073 178.130 176.094 -0.061 0.000 1.057 85 V CA 1.646 63.921 62.300 -0.042 0.000 1.032 85 V CB -0.758 30.999 31.823 -0.109 0.000 0.645 85 V HN 0.598 nan 8.190 nan 0.000 0.447 86 W N 0.440 121.727 121.300 -0.023 0.000 2.374 86 W HA -0.026 4.635 4.660 0.002 0.000 0.288 86 W C 2.501 178.976 176.519 -0.072 0.000 1.218 86 W CA 1.110 58.434 57.345 -0.035 0.000 1.245 86 W CB -0.741 28.703 29.460 -0.025 0.000 1.126 86 W HN 0.313 nan 8.180 nan 0.000 0.545 87 G N 0.050 108.938 108.800 0.147 0.000 2.440 87 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 87 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 87 G C 1.390 176.280 174.900 -0.017 0.000 1.154 87 G CA 1.638 46.752 45.100 0.022 0.000 0.767 87 G HN 0.152 nan 8.290 nan 0.000 0.552 88 V N 0.457 120.366 119.914 -0.009 0.000 2.261 88 V HA -0.174 3.947 4.120 0.002 0.000 0.246 88 V C 3.003 179.078 176.094 -0.030 0.000 1.047 88 V CA 1.521 63.804 62.300 -0.028 0.000 1.015 88 V CB -0.642 31.160 31.823 -0.035 0.000 0.642 88 V HN 0.242 nan 8.190 nan 0.000 0.446 89 V N 0.975 120.875 119.914 -0.023 0.000 2.287 89 V HA -0.265 3.856 4.120 0.002 0.000 0.248 89 V C 2.298 178.409 176.094 0.029 0.000 1.053 89 V CA 2.338 64.637 62.300 -0.002 0.000 1.027 89 V CB -0.860 30.947 31.823 -0.028 0.000 0.646 89 V HN 0.594 nan 8.190 nan 0.000 0.447 90 N N 0.200 118.908 118.700 0.014 0.000 2.331 90 N HA -0.032 4.709 4.740 0.002 0.000 0.180 90 N C 1.780 177.183 175.510 -0.178 0.000 1.019 90 N CA 1.365 54.337 53.050 -0.131 0.000 0.881 90 N CB -0.348 37.867 38.487 -0.453 0.000 0.972 90 N HN 0.509 nan 8.380 nan 0.000 0.435 91 A N 1.178 123.923 122.820 -0.126 0.000 1.898 91 A HA -0.139 4.182 4.320 0.002 0.000 0.216 91 A C 2.163 179.709 177.584 -0.064 0.000 1.181 91 A CA 1.339 53.317 52.037 -0.099 0.000 0.620 91 A CB -0.496 18.455 19.000 -0.083 0.000 0.819 91 A HN 0.359 nan 8.150 nan 0.000 0.442 92 E N 0.092 120.262 120.200 -0.048 0.000 2.051 92 E HA -0.227 4.124 4.350 0.002 0.000 0.192 92 E C 1.916 178.516 176.600 -0.000 0.000 0.991 92 E CA 1.489 57.866 56.400 -0.038 0.000 0.799 92 E CB -0.126 29.564 29.700 -0.018 0.000 0.748 92 E HN 0.595 nan 8.360 nan 0.000 0.449 93 K N -0.365 120.052 120.400 0.028 0.000 2.147 93 K HA -0.101 4.220 4.320 0.002 0.000 0.205 93 K C 2.155 178.815 176.600 0.100 0.000 1.049 93 K CA 1.686 58.018 56.287 0.076 0.000 0.936 93 K CB -0.046 32.518 32.500 0.108 0.000 0.722 93 K HN 0.144 nan 8.250 nan 0.000 0.446 94 T N 1.601 116.198 114.554 0.072 0.000 2.777 94 T HA -0.110 4.241 4.350 0.002 0.000 0.266 94 T C 1.688 176.485 174.700 0.162 0.000 1.040 94 T CA 0.878 63.041 62.100 0.104 0.000 1.141 94 T CB -0.146 68.748 68.868 0.044 0.000 0.868 94 T HN 0.086 nan 8.240 nan 0.000 0.444 95 L N 0.941 122.200 121.223 0.060 0.000 2.056 95 L HA 0.052 4.393 4.340 0.002 0.000 0.207 95 L C 2.086 178.974 176.870 0.032 0.000 1.078 95 L CA 1.686 56.529 54.840 0.005 0.000 0.749 95 L CB -0.654 41.306 42.059 -0.164 0.000 0.901 95 L HN 0.122 nan 8.230 nan 0.000 0.433 96 M N -0.569 119.058 119.600 0.044 0.000 2.358 96 M HA -0.030 4.451 4.480 0.002 0.000 0.264 96 M C 2.131 178.496 176.300 0.108 0.000 1.064 96 M CA 1.305 56.644 55.300 0.064 0.000 1.093 96 M CB -1.649 30.991 32.600 0.066 0.000 1.401 96 M HN 0.451 nan 8.290 nan 0.000 0.440 97 A N -0.764 122.167 122.820 0.185 0.000 2.208 97 A HA 0.401 4.722 4.320 0.002 0.000 0.209 97 A C 1.665 179.393 177.584 0.240 0.000 1.161 97 A CA 1.017 53.219 52.037 0.276 0.000 0.782 97 A CB -0.525 18.724 19.000 0.415 0.000 0.816 97 A HN 0.611 nan 8.150 nan 0.000 0.477 98 G N -2.246 106.635 108.800 0.134 0.000 2.138 98 G HA2 -0.188 3.773 3.960 0.002 0.000 0.193 98 G HA3 -0.188 3.773 3.960 0.002 0.000 0.193 98 G C -0.183 174.611 174.900 -0.178 0.000 0.998 98 G CA -0.163 44.899 45.100 -0.063 0.000 0.668 98 G HN 0.302 nan 8.290 nan 0.000 0.516 99 F N 1.532 121.515 119.950 0.056 0.000 2.388 99 F HA 0.542 5.070 4.527 0.002 0.000 0.358 99 F C 1.506 177.334 175.800 0.048 0.000 1.122 99 F CA 0.331 58.380 58.000 0.083 0.000 1.056 99 F CB 2.029 41.106 39.000 0.128 0.000 1.155 99 F HN 0.108 nan 8.300 nan 0.000 0.461 100 T N -2.626 112.035 114.554 0.179 0.000 2.964 100 T HA 0.172 4.523 4.350 0.002 0.000 0.249 100 T C 0.466 175.237 174.700 0.118 0.000 1.000 100 T CA 0.077 62.234 62.100 0.095 0.000 0.992 100 T CB 0.244 69.143 68.868 0.052 0.000 1.087 100 T HN 0.364 nan 8.240 nan 0.000 0.489 101 T N 2.824 117.494 114.554 0.194 0.000 2.841 101 T HA 0.718 5.069 4.350 0.002 0.000 0.285 101 T C -0.524 174.346 174.700 0.283 0.000 0.991 101 T CA -0.641 61.587 62.100 0.213 0.000 0.966 101 T CB 2.068 71.109 68.868 0.289 0.000 0.962 101 T HN 0.467 nan 8.240 nan 0.000 0.438 102 V N 0.970 120.954 119.914 0.115 0.000 3.126 102 V HA 0.774 4.895 4.120 0.002 0.000 0.314 102 V C -0.619 175.327 176.094 -0.247 0.000 1.138 102 V CA -1.577 60.758 62.300 0.058 0.000 1.034 102 V CB 2.193 34.048 31.823 0.053 0.000 1.075 102 V HN 0.815 nan 8.190 nan 0.000 0.442 103 R N 1.838 122.169 120.500 -0.282 0.000 2.312 103 R HA 0.430 4.771 4.340 0.002 0.000 0.310 103 R C -0.559 175.578 176.300 -0.272 0.000 1.064 103 R CA -0.336 55.514 56.100 -0.418 0.000 0.983 103 R CB 0.491 30.491 30.300 -0.500 0.000 1.139 103 R HN 0.957 nan 8.270 nan 0.000 0.536 104 N N 1.859 120.413 118.700 -0.245 0.000 2.470 104 N HA 0.027 4.768 4.740 0.002 0.000 0.268 104 N C -0.025 175.310 175.510 -0.292 0.000 1.136 104 N CA 0.072 52.970 53.050 -0.253 0.000 0.961 104 N CB 1.521 39.907 38.487 -0.168 0.000 1.067 104 N HN 0.307 nan 8.380 nan 0.000 0.468 105 V N 1.926 121.560 119.914 -0.466 0.000 3.253 105 V HA 0.541 4.662 4.120 0.002 0.000 0.320 105 V C 0.068 176.000 176.094 -0.270 0.000 1.442 105 V CA 0.408 62.436 62.300 -0.453 0.000 1.097 105 V CB -0.296 31.116 31.823 -0.685 0.000 1.008 105 V HN 0.818 nan 8.190 nan 0.000 0.463 106 G N 0.247 108.967 108.800 -0.133 0.000 1.843 106 G HA2 0.616 4.577 3.960 0.002 0.000 0.278 106 G HA3 0.616 4.577 3.960 0.002 0.000 0.278 106 G C -0.892 174.089 174.900 0.136 0.000 1.708 106 G CA 0.306 45.464 45.100 0.098 0.000 0.918 106 G HN 0.639 nan 8.290 nan 0.000 0.661 107 A N 0.891 123.711 122.820 0.000 0.000 2.483 107 A HA 1.096 5.417 4.320 0.002 0.000 0.286 107 A C 0.116 177.625 177.584 -0.126 0.000 1.207 107 A CA -0.098 51.913 52.037 -0.042 0.000 0.764 107 A CB 1.516 20.488 19.000 -0.048 0.000 1.341 107 A HN 2.416 nan 8.150 nan 0.000 0.428 108 A N -0.277 122.456 122.820 -0.145 0.000 2.337 108 A HA 0.673 4.994 4.320 0.002 0.000 0.331 108 A C 0.279 177.719 177.584 -0.239 0.000 1.137 108 A CA -0.245 51.671 52.037 -0.202 0.000 0.807 108 A CB 0.290 19.204 19.000 -0.144 0.000 1.250 108 A HN 1.318 nan 8.150 nan 0.000 0.468 109 N N -0.553 117.955 118.700 -0.320 0.000 2.828 109 N HA -0.247 4.494 4.740 0.002 0.000 0.248 109 N C -0.640 174.803 175.510 -0.113 0.000 1.044 109 N CA 1.643 54.562 53.050 -0.218 0.000 0.851 109 N CB -1.709 36.694 38.487 -0.141 0.000 1.136 109 N HN 1.021 nan 8.380 nan 0.000 0.572 110 Y N -3.204 117.051 120.300 -0.076 0.000 4.177 110 Y HA -0.313 4.238 4.550 0.002 0.000 0.227 110 Y C 1.538 177.401 175.900 -0.061 0.000 1.154 110 Y CA 0.860 58.924 58.100 -0.059 0.000 1.887 110 Y CB -2.131 36.289 38.460 -0.067 0.000 1.594 110 Y HN 0.411 nan 8.280 nan 0.000 0.668 111 A N 0.318 123.132 122.820 -0.010 0.000 2.014 111 A HA -0.166 4.155 4.320 0.002 0.000 0.218 111 A C 2.084 179.660 177.584 -0.012 0.000 1.163 111 A CA 1.414 53.434 52.037 -0.028 0.000 0.652 111 A CB -0.316 18.637 19.000 -0.078 0.000 0.808 111 A HN 0.602 nan 8.150 nan 0.000 0.449 112 D N 0.819 121.211 120.400 -0.014 0.000 2.123 112 D HA -0.189 4.452 4.640 0.002 0.000 0.196 112 D C 1.913 178.219 176.300 0.010 0.000 0.992 112 D CA 1.977 55.969 54.000 -0.012 0.000 0.833 112 D CB -1.384 39.399 40.800 -0.028 0.000 0.954 112 D HN 0.596 nan 8.370 nan 0.000 0.455 113 V N -0.483 119.464 119.914 0.055 0.000 2.515 113 V HA -0.160 3.961 4.120 0.002 0.000 0.250 113 V C 2.200 178.314 176.094 0.033 0.000 1.058 113 V CA 2.021 64.355 62.300 0.056 0.000 1.064 113 V CB -0.555 31.325 31.823 0.096 0.000 0.675 113 V HN 0.118 nan 8.190 nan 0.000 0.461 114 S N 0.451 116.170 115.700 0.031 0.000 2.355 114 S HA -0.090 4.381 4.470 0.002 0.000 0.222 114 S C 1.946 176.550 174.600 0.006 0.000 1.031 114 S CA 1.611 59.821 58.200 0.018 0.000 0.993 114 S CB -0.241 62.968 63.200 0.015 0.000 0.859 114 S HN 0.543 nan 8.310 nan 0.000 0.453 115 V N 2.304 122.216 119.914 -0.003 0.000 2.343 115 V HA -0.182 3.939 4.120 0.002 0.000 0.247 115 V C 2.530 178.614 176.094 -0.017 0.000 1.051 115 V CA 1.836 64.128 62.300 -0.014 0.000 1.036 115 V CB -0.692 31.116 31.823 -0.025 0.000 0.654 115 V HN 0.398 nan 8.190 nan 0.000 0.451 116 R N 0.206 120.696 120.500 -0.016 0.000 2.094 116 R HA -0.229 4.112 4.340 0.002 0.000 0.239 116 R C 2.038 178.334 176.300 -0.007 0.000 1.137 116 R CA 2.387 58.477 56.100 -0.017 0.000 0.943 116 R CB -0.472 29.817 30.300 -0.018 0.000 0.850 116 R HN 0.492 nan 8.270 nan 0.000 0.433 117 D N 0.068 120.469 120.400 0.001 0.000 2.144 117 D HA -0.098 4.543 4.640 0.002 0.000 0.199 117 D C 1.702 178.006 176.300 0.007 0.000 0.984 117 D CA 1.407 55.410 54.000 0.006 0.000 0.834 117 D CB -0.217 40.590 40.800 0.010 0.000 0.955 117 D HN 0.409 nan 8.370 nan 0.000 0.465 118 A N 0.578 123.401 122.820 0.004 0.000 1.898 118 A HA -0.116 4.205 4.320 0.002 0.000 0.216 118 A C 2.342 179.929 177.584 0.006 0.000 1.181 118 A CA 0.793 52.834 52.037 0.006 0.000 0.620 118 A CB -0.667 18.334 19.000 0.003 0.000 0.819 118 A HN 0.182 nan 8.150 nan 0.000 0.442 119 I N -0.446 120.123 120.570 -0.003 0.000 2.163 119 I HA -0.284 3.888 4.170 0.002 0.000 0.243 119 I C 2.629 178.752 176.117 0.010 0.000 1.085 119 I CA 1.872 63.169 61.300 -0.005 0.000 1.347 119 I CB -0.349 37.637 38.000 -0.024 0.000 1.044 119 I HN 0.500 nan 8.210 nan 0.000 0.408 120 E N 1.469 121.674 120.200 0.009 0.000 2.077 120 E HA -0.243 4.108 4.350 0.002 0.000 0.193 120 E C 2.274 178.888 176.600 0.023 0.000 0.989 120 E CA 1.360 57.770 56.400 0.016 0.000 0.800 120 E CB 0.033 29.740 29.700 0.011 0.000 0.746 120 E HN 0.435 nan 8.360 nan 0.000 0.452 121 R N -1.161 119.351 120.500 0.020 0.000 2.280 121 R HA 0.002 4.343 4.340 0.002 0.000 0.207 121 R C 1.397 177.714 176.300 0.029 0.000 1.043 121 R CA 0.615 56.728 56.100 0.022 0.000 1.006 121 R CB 0.145 30.456 30.300 0.017 0.000 0.885 121 R HN 0.367 nan 8.270 nan 0.000 0.467 122 G N -0.198 108.623 108.800 0.035 0.000 2.132 122 G HA2 -0.241 3.720 3.960 0.002 0.000 0.234 122 G HA3 -0.241 3.720 3.960 0.002 0.000 0.234 122 G C 0.712 175.637 174.900 0.043 0.000 0.989 122 G CA 0.214 45.344 45.100 0.050 0.000 0.676 122 G HN 0.164 nan 8.290 nan 0.000 0.522 123 V N 0.337 120.268 119.914 0.030 0.000 2.323 123 V HA 0.180 4.301 4.120 0.002 0.000 0.244 123 V C 1.670 177.778 176.094 0.024 0.000 1.041 123 V CA 2.226 64.540 62.300 0.023 0.000 1.025 123 V CB -0.510 31.322 31.823 0.015 0.000 0.656 123 V HN 0.842 nan 8.190 nan 0.000 0.451 124 I N -3.174 117.408 120.570 0.020 0.000 3.145 124 I HA 0.625 4.796 4.170 0.002 0.000 0.313 124 I C -1.033 175.089 176.117 0.007 0.000 1.122 124 I CA -1.103 60.205 61.300 0.013 0.000 0.987 124 I CB 1.914 39.911 38.000 -0.005 0.000 1.236 124 I HN -0.151 nan 8.210 nan 0.000 0.453 125 N N 1.306 119.999 118.700 -0.012 0.000 2.438 125 N HA 0.815 5.556 4.740 0.002 0.000 0.282 125 N C -0.237 175.188 175.510 -0.142 0.000 1.037 125 N CA -0.229 52.767 53.050 -0.089 0.000 0.942 125 N CB 1.758 40.204 38.487 -0.068 0.000 1.136 125 N HN 1.061 nan 8.380 nan 0.000 0.481 126 G N 0.865 109.539 108.800 -0.210 0.000 2.430 126 G HA2 0.352 4.313 3.960 0.002 0.000 0.300 126 G HA3 0.352 4.313 3.960 0.002 0.000 0.300 126 G C -3.258 171.552 174.900 -0.151 0.000 1.330 126 G CA -0.731 44.274 45.100 -0.158 0.000 0.813 126 G HN 0.306 nan 8.290 nan 0.000 0.487 127 P HA 0.293 nan 4.420 nan 0.000 0.274 127 P C 0.008 177.295 177.300 -0.022 0.000 1.246 127 P CA 0.064 63.149 63.100 -0.025 0.000 0.795 127 P CB 0.534 32.258 31.700 0.039 0.000 1.006 128 T N 2.388 116.944 114.554 0.004 0.000 2.784 128 T HA 0.182 4.533 4.350 0.002 0.000 0.291 128 T C 0.611 175.297 174.700 -0.023 0.000 0.942 128 T CA 0.410 62.510 62.100 -0.000 0.000 1.161 128 T CB -0.622 68.260 68.868 0.023 0.000 0.885 128 T HN 0.256 nan 8.240 nan 0.000 0.534 129 M N 3.879 123.450 119.600 -0.048 0.000 2.264 129 M HA 0.413 4.894 4.480 0.002 0.000 0.352 129 M C -0.394 175.838 176.300 -0.113 0.000 1.173 129 M CA -0.523 54.725 55.300 -0.086 0.000 1.075 129 M CB 1.154 33.710 32.600 -0.073 0.000 1.621 129 M HN 0.317 nan 8.290 nan 0.000 0.457 130 L N 4.346 125.453 121.223 -0.194 0.000 2.287 130 L HA 0.612 4.953 4.340 0.002 0.000 0.287 130 L C -0.526 176.242 176.870 -0.170 0.000 1.022 130 L CA -1.017 53.707 54.840 -0.194 0.000 0.814 130 L CB 1.385 43.257 42.059 -0.312 0.000 1.217 130 L HN 0.490 nan 8.230 nan 0.000 0.420 131 V N -0.058 119.797 119.914 -0.099 0.000 2.581 131 V HA 0.474 4.595 4.120 0.002 0.000 0.303 131 V C 0.716 176.786 176.094 -0.040 0.000 1.041 131 V CA -0.244 62.012 62.300 -0.072 0.000 0.907 131 V CB 1.667 33.471 31.823 -0.033 0.000 0.994 131 V HN 0.830 nan 8.190 nan 0.000 0.442 132 S N 2.209 117.882 115.700 -0.045 0.000 2.501 132 S HA 0.424 4.895 4.470 0.002 0.000 0.220 132 S C 1.302 175.924 174.600 0.037 0.000 0.997 132 S CA 0.459 58.653 58.200 -0.011 0.000 0.919 132 S CB -0.573 62.606 63.200 -0.035 0.000 0.778 132 S HN 2.469 nan 8.310 nan 0.000 0.523 133 G N 2.066 110.890 108.800 0.039 0.000 2.641 133 G HA2 -0.195 3.766 3.960 0.002 0.000 0.254 133 G HA3 -0.195 3.766 3.960 0.002 0.000 0.254 133 G C -3.002 171.846 174.900 -0.086 0.000 1.315 133 G CA -0.570 44.532 45.100 0.004 0.000 0.907 133 G HN 0.433 nan 8.290 nan 0.000 0.572 134 P HA 0.405 nan 4.420 nan 0.000 0.261 134 P C 0.320 177.613 177.300 -0.011 0.000 1.183 134 P CA 1.002 64.029 63.100 -0.121 0.000 0.761 134 P CB 0.444 32.044 31.700 -0.168 0.000 0.785 135 A N 4.924 127.753 122.820 0.016 0.000 2.425 135 A HA 0.332 4.653 4.320 0.002 0.000 0.249 135 A C 0.143 177.798 177.584 0.119 0.000 1.084 135 A CA -0.343 51.742 52.037 0.080 0.000 0.781 135 A CB -0.274 18.777 19.000 0.085 0.000 1.019 135 A HN 0.503 nan 8.150 nan 0.000 0.490 136 L N 1.896 123.243 121.223 0.207 0.000 2.334 136 L HA 0.710 5.051 4.340 0.002 0.000 0.277 136 L C 0.647 177.776 176.870 0.433 0.000 1.075 136 L CA -0.311 54.688 54.840 0.266 0.000 0.804 136 L CB 1.055 43.239 42.059 0.207 0.000 1.174 136 L HN 0.787 nan 8.230 nan 0.000 0.438 137 G N 2.204 111.213 108.800 0.349 0.000 2.718 137 G HA2 0.558 4.519 3.960 0.002 0.000 0.295 137 G HA3 0.558 4.519 3.960 0.002 0.000 0.295 137 G C -0.759 174.051 174.900 -0.150 0.000 1.421 137 G CA -0.851 44.318 45.100 0.115 0.000 0.902 137 G HN 0.737 nan 8.290 nan 0.000 0.501 138 I N -0.814 119.394 120.570 -0.604 0.000 2.993 138 I HA 0.396 4.568 4.170 0.002 0.000 0.286 138 I C 0.515 176.521 176.117 -0.184 0.000 1.215 138 I CA -0.293 60.747 61.300 -0.433 0.000 1.393 138 I CB 0.372 38.068 38.000 -0.506 0.000 1.371 138 I HN 0.343 nan 8.210 nan 0.000 0.602 139 T N 4.759 119.244 114.554 -0.115 0.000 2.866 139 T HA 0.246 4.597 4.350 0.002 0.000 0.293 139 T C 1.084 175.740 174.700 -0.074 0.000 1.005 139 T CA 1.177 63.232 62.100 -0.074 0.000 1.162 139 T CB 0.134 68.973 68.868 -0.048 0.000 0.968 139 T HN 1.294 nan 8.240 nan 0.000 0.530 140 G N 2.703 111.468 108.800 -0.057 0.000 2.179 140 G HA2 -0.149 3.812 3.960 0.002 0.000 0.257 140 G HA3 -0.149 3.812 3.960 0.002 0.000 0.257 140 G C 0.503 175.373 174.900 -0.051 0.000 1.010 140 G CA -0.061 45.011 45.100 -0.046 0.000 0.736 140 G HN 1.136 nan 8.290 nan 0.000 0.513 141 G N -1.797 106.962 108.800 -0.068 0.000 2.563 141 G HA2 0.460 4.422 3.960 0.002 0.000 0.283 141 G HA3 0.460 4.422 3.960 0.002 0.000 0.283 141 G C 0.678 175.572 174.900 -0.010 0.000 1.309 141 G CA 0.536 45.604 45.100 -0.054 0.000 1.022 141 G HN 0.606 nan 8.290 nan 0.000 0.501 142 H N -1.176 117.848 119.070 -0.077 0.000 2.353 142 H HA -0.155 4.402 4.556 0.002 0.000 0.300 142 H C 2.091 177.355 175.328 -0.106 0.000 1.090 142 H CA 2.025 58.007 56.048 -0.110 0.000 1.327 142 H CB -0.338 29.291 29.762 -0.221 0.000 1.383 142 H HN 0.386 nan 8.280 nan 0.000 0.508 143 c N 0.519 119.006 118.600 -0.187 0.000 2.435 143 c HA 0.328 4.899 4.570 0.002 0.000 0.326 143 c C 0.393 174.427 174.090 -0.095 0.000 1.328 143 c CA -1.119 55.095 56.329 -0.191 0.000 1.741 143 c CB -1.325 41.145 42.510 -0.067 0.000 1.998 143 c HN 0.365 nan 8.230 nan 0.000 0.585 144 D N 0.267 120.618 120.400 -0.082 0.000 2.387 144 D HA 0.213 4.854 4.640 0.002 0.000 0.255 144 D C -0.677 175.637 176.300 0.024 0.000 1.081 144 D CA -0.156 53.824 54.000 -0.034 0.000 0.994 144 D CB 0.741 41.515 40.800 -0.043 0.000 1.127 144 D HN 0.496 nan 8.370 nan 0.000 0.513 145 H N 1.456 120.527 119.070 0.001 0.000 2.685 145 H HA 0.356 4.913 4.556 0.002 0.000 0.286 145 H C -0.330 175.033 175.328 0.058 0.000 1.102 145 H CA -0.342 55.739 56.048 0.056 0.000 1.254 145 H CB 0.056 29.959 29.762 0.236 0.000 1.397 145 H HN 0.117 nan 8.280 nan 0.000 0.473 146 N N 5.072 123.623 118.700 -0.247 0.000 2.378 146 N HA 0.052 4.793 4.740 0.002 0.000 0.243 146 N C 0.185 175.524 175.510 -0.285 0.000 1.137 146 N CA 0.192 53.127 53.050 -0.192 0.000 0.862 146 N CB 0.510 38.928 38.487 -0.116 0.000 1.116 146 N HN 0.602 nan 8.380 nan 0.000 0.499 147 L N -0.513 120.386 121.223 -0.541 0.000 2.664 147 L HA 0.331 4.672 4.340 0.002 0.000 0.233 147 L C 0.325 177.015 176.870 -0.299 0.000 1.113 147 L CA 0.377 54.945 54.840 -0.453 0.000 0.896 147 L CB 0.450 42.148 42.059 -0.602 0.000 1.163 147 L HN 0.044 nan 8.230 nan 0.000 0.497 148 L N -0.129 120.947 121.223 -0.245 0.000 2.334 148 L HA 0.451 4.792 4.340 0.002 0.000 0.275 148 L C -1.917 174.896 176.870 -0.095 0.000 1.036 148 L CA -1.910 52.779 54.840 -0.250 0.000 0.807 148 L CB 0.970 42.827 42.059 -0.337 0.000 1.231 148 L HN -0.157 nan 8.230 nan 0.000 0.438 149 P HA 0.063 nan 4.420 nan 0.000 0.268 149 P C -2.072 175.361 177.300 0.221 0.000 1.208 149 P CA -0.942 62.235 63.100 0.128 0.000 0.777 149 P CB -0.011 31.829 31.700 0.232 0.000 0.875 150 P HA -0.133 nan 4.420 nan 0.000 0.225 150 P C 0.827 178.208 177.300 0.135 0.000 1.148 150 P CA 1.240 64.415 63.100 0.124 0.000 0.779 150 P CB 0.254 31.997 31.700 0.070 0.000 0.780 151 E N -0.655 119.631 120.200 0.144 0.000 2.153 151 E HA -0.106 4.245 4.350 0.002 0.000 0.194 151 E C 1.611 178.205 176.600 -0.010 0.000 0.988 151 E CA 1.037 57.457 56.400 0.033 0.000 0.811 151 E CB -0.904 28.768 29.700 -0.046 0.000 0.746 151 E HN 0.322 nan 8.360 nan 0.000 0.466 152 F N 0.317 120.294 119.950 0.045 0.000 2.407 152 F HA 0.012 4.540 4.527 0.002 0.000 0.299 152 F C 0.848 176.709 175.800 0.101 0.000 1.097 152 F CA 0.701 58.742 58.000 0.070 0.000 1.422 152 F CB -0.366 38.678 39.000 0.074 0.000 1.067 152 F HN -0.045 nan 8.300 nan 0.000 0.539 153 N N -0.452 118.398 118.700 0.251 0.000 2.714 153 N HA -0.322 4.419 4.740 0.002 0.000 0.252 153 N C -0.524 175.102 175.510 0.193 0.000 1.014 153 N CA -0.214 52.936 53.050 0.167 0.000 0.735 153 N CB -1.047 37.496 38.487 0.094 0.000 0.924 153 N HN 0.344 nan 8.380 nan 0.000 0.540 154 Y N 0.600 120.976 120.300 0.126 0.000 2.316 154 Y HA 0.442 4.993 4.550 0.002 0.000 0.331 154 Y C -0.132 175.809 175.900 0.068 0.000 1.083 154 Y CA -0.008 58.154 58.100 0.104 0.000 1.206 154 Y CB 1.021 39.552 38.460 0.119 0.000 1.195 154 Y HN 0.020 nan 8.280 nan 0.000 0.497 155 S N 3.602 118.931 115.700 -0.619 0.000 2.526 155 S HA 0.426 4.897 4.470 0.002 0.000 0.293 155 S C -0.765 173.302 174.600 -0.888 0.000 1.092 155 S CA -0.851 57.011 58.200 -0.563 0.000 0.980 155 S CB 1.175 64.227 63.200 -0.246 0.000 1.048 155 S HN 0.837 nan 8.310 nan 0.000 0.483 156 S N 1.401 116.790 115.700 -0.518 0.000 2.608 156 S HA 0.233 4.704 4.470 0.002 0.000 0.261 156 S C 1.027 175.513 174.600 -0.190 0.000 1.314 156 S CA -0.273 57.748 58.200 -0.299 0.000 0.992 156 S CB 0.343 63.502 63.200 -0.070 0.000 0.935 156 S HN 0.809 nan 8.310 nan 0.000 0.564 157 E N 1.143 121.273 120.200 -0.115 0.000 2.085 157 E HA -0.092 4.259 4.350 0.002 0.000 0.194 157 E C 1.891 178.464 176.600 -0.045 0.000 0.994 157 E CA 1.168 57.519 56.400 -0.081 0.000 0.801 157 E CB -0.807 28.834 29.700 -0.098 0.000 0.743 157 E HN 0.913 nan 8.360 nan 0.000 0.453 158 G N 0.228 109.007 108.800 -0.036 0.000 2.920 158 G HA2 -0.004 3.957 3.960 0.002 0.000 0.208 158 G HA3 -0.004 3.957 3.960 0.002 0.000 0.208 158 G C 0.387 175.315 174.900 0.046 0.000 1.159 158 G CA -0.188 44.922 45.100 0.016 0.000 0.784 158 G HN 0.021 nan 8.290 nan 0.000 0.535 159 V N 1.869 121.787 119.914 0.007 0.000 2.450 159 V HA 0.255 4.376 4.120 0.002 0.000 0.281 159 V C 0.461 176.586 176.094 0.052 0.000 1.019 159 V CA -0.264 62.044 62.300 0.014 0.000 1.062 159 V CB 0.406 32.201 31.823 -0.047 0.000 0.979 159 V HN 0.234 nan 8.190 nan 0.000 0.477 160 V N 1.789 121.774 119.914 0.118 0.000 2.769 160 V HA 0.716 4.837 4.120 0.002 0.000 0.312 160 V C -0.270 175.928 176.094 0.174 0.000 1.061 160 V CA -0.678 61.710 62.300 0.148 0.000 0.931 160 V CB 2.510 34.432 31.823 0.165 0.000 1.010 160 V HN 0.663 nan 8.190 nan 0.000 0.433 161 D N 1.887 122.365 120.400 0.130 0.000 2.712 161 D HA 0.297 4.938 4.640 0.002 0.000 0.300 161 D C 0.044 176.406 176.300 0.104 0.000 1.521 161 D CA 0.619 54.681 54.000 0.104 0.000 0.790 161 D CB 1.232 42.058 40.800 0.044 0.000 1.155 161 D HN 0.942 nan 8.370 nan 0.000 0.456 162 S N -1.069 114.699 115.700 0.113 0.000 2.565 162 S HA 0.389 4.860 4.470 0.002 0.000 0.274 162 S C -2.650 171.960 174.600 0.016 0.000 1.144 162 S CA -0.863 57.385 58.200 0.080 0.000 0.849 162 S CB 2.410 65.673 63.200 0.105 0.000 1.103 162 S HN -0.331 nan 8.310 nan 0.000 0.455 163 P HA -0.021 nan 4.420 nan 0.000 0.216 163 P C 0.612 177.719 177.300 -0.321 0.000 1.153 163 P CA 1.452 64.379 63.100 -0.287 0.000 0.858 163 P CB -0.076 31.365 31.700 -0.431 0.000 0.789 164 W N -0.242 121.046 121.300 -0.020 0.000 2.576 164 W HA 0.041 4.701 4.660 0.001 0.000 0.270 164 W C 2.344 178.858 176.519 -0.008 0.000 1.255 164 W CA 0.337 57.673 57.345 -0.015 0.000 1.314 164 W CB -0.487 28.968 29.460 -0.008 0.000 1.101 164 W HN 0.014 nan 8.180 nan 0.000 0.595 165 E N 0.458 120.769 120.200 0.185 0.000 2.077 165 E HA -0.203 4.148 4.350 0.002 0.000 0.193 165 E C 2.339 178.980 176.600 0.067 0.000 0.989 165 E CA 1.317 57.788 56.400 0.118 0.000 0.800 165 E CB -0.341 29.420 29.700 0.101 0.000 0.746 165 E HN 0.227 nan 8.360 nan 0.000 0.452 166 A N 1.372 124.195 122.820 0.004 0.000 1.858 166 A HA -0.232 4.089 4.320 0.002 0.000 0.216 166 A C 2.068 179.603 177.584 -0.082 0.000 1.190 166 A CA 1.603 53.591 52.037 -0.083 0.000 0.617 166 A CB -0.463 18.395 19.000 -0.237 0.000 0.827 166 A HN 0.022 nan 8.150 nan 0.000 0.443 167 R N -0.127 120.319 120.500 -0.090 0.000 2.159 167 R HA -0.208 4.133 4.340 0.002 0.000 0.249 167 R C 2.253 178.592 176.300 0.065 0.000 1.136 167 R CA 2.338 58.429 56.100 -0.015 0.000 0.951 167 R CB -0.489 29.846 30.300 0.058 0.000 0.876 167 R HN 0.658 nan 8.270 nan 0.000 0.440 168 K N -0.995 119.464 120.400 0.098 0.000 2.057 168 K HA -0.133 4.188 4.320 0.002 0.000 0.206 168 K C 1.938 178.579 176.600 0.068 0.000 1.050 168 K CA 1.594 57.937 56.287 0.092 0.000 0.935 168 K CB -0.105 32.456 32.500 0.102 0.000 0.715 168 K HN 0.032 nan 8.250 nan 0.000 0.439 169 M N 0.601 120.239 119.600 0.064 0.000 2.175 169 M HA -0.111 4.370 4.480 0.002 0.000 0.264 169 M C 1.689 178.030 176.300 0.068 0.000 1.063 169 M CA 1.247 56.592 55.300 0.076 0.000 1.119 169 M CB -0.042 32.601 32.600 0.072 0.000 1.377 169 M HN -0.042 nan 8.290 nan 0.000 0.415 170 V N -0.117 119.818 119.914 0.035 0.000 2.295 170 V HA -0.311 3.810 4.120 0.002 0.000 0.246 170 V C 2.378 178.479 176.094 0.011 0.000 1.049 170 V CA 2.098 64.416 62.300 0.030 0.000 1.024 170 V CB -0.677 31.156 31.823 0.016 0.000 0.648 170 V HN 0.442 nan 8.190 nan 0.000 0.447 171 R N -0.171 120.331 120.500 0.004 0.000 2.091 171 R HA -0.191 4.150 4.340 0.002 0.000 0.238 171 R C 2.476 178.708 176.300 -0.113 0.000 1.136 171 R CA 1.773 57.829 56.100 -0.074 0.000 0.959 171 R CB -0.342 29.953 30.300 -0.009 0.000 0.856 171 R HN 0.437 nan 8.270 nan 0.000 0.437 172 K N 0.269 120.648 120.400 -0.035 0.000 2.057 172 K HA -0.114 4.207 4.320 0.002 0.000 0.206 172 K C 1.613 178.224 176.600 0.018 0.000 1.050 172 K CA 1.358 57.629 56.287 -0.027 0.000 0.935 172 K CB 0.059 32.631 32.500 0.120 0.000 0.715 172 K HN 0.073 nan 8.250 nan 0.000 0.439 173 N N 0.943 119.717 118.700 0.122 0.000 2.069 173 N HA -0.181 4.560 4.740 0.002 0.000 0.191 173 N C 1.733 177.270 175.510 0.045 0.000 1.031 173 N CA 0.991 54.164 53.050 0.205 0.000 0.852 173 N CB -0.246 38.354 38.487 0.188 0.000 1.018 173 N HN 0.198 nan 8.380 nan 0.000 0.423 174 R N 1.405 121.869 120.500 -0.060 0.000 2.073 174 R HA -0.118 4.223 4.340 0.002 0.000 0.234 174 R C 2.011 178.189 176.300 -0.203 0.000 1.134 174 R CA 1.460 57.477 56.100 -0.138 0.000 0.952 174 R CB -0.170 29.971 30.300 -0.266 0.000 0.850 174 R HN 0.210 nan 8.270 nan 0.000 0.433 175 K N -0.384 119.831 120.400 -0.308 0.000 2.074 175 K HA -0.203 4.118 4.320 0.002 0.000 0.209 175 K C 0.889 177.175 176.600 -0.524 0.000 1.048 175 K CA 1.797 57.799 56.287 -0.476 0.000 0.926 175 K CB -0.139 31.949 32.500 -0.688 0.000 0.713 175 K HN 0.348 nan 8.250 nan 0.000 0.444 176 Y N -0.935 119.189 120.300 -0.292 0.000 2.571 176 Y HA 0.239 4.790 4.550 0.002 0.000 0.275 176 Y C 0.947 176.688 175.900 -0.264 0.000 1.179 176 Y CA -0.137 57.715 58.100 -0.413 0.000 1.242 176 Y CB 1.420 39.301 38.460 -0.965 0.000 1.126 176 Y HN 0.374 nan 8.280 nan 0.000 0.524 177 G N -0.019 108.755 108.800 -0.043 0.000 2.154 177 G HA2 -0.137 3.824 3.960 0.002 0.000 0.186 177 G HA3 -0.137 3.824 3.960 0.002 0.000 0.186 177 G C 0.207 175.125 174.900 0.031 0.000 1.000 177 G CA -0.360 44.738 45.100 -0.004 0.000 0.664 177 G HN 0.508 nan 8.290 nan 0.000 0.513 178 A N 0.082 122.938 122.820 0.060 0.000 2.445 178 A HA 0.537 4.858 4.320 0.002 0.000 0.242 178 A C 1.050 178.651 177.584 0.027 0.000 1.075 178 A CA 0.790 52.867 52.037 0.068 0.000 0.777 178 A CB 0.315 19.379 19.000 0.107 0.000 1.013 178 A HN 0.223 nan 8.150 nan 0.000 0.493 179 D N -0.082 120.327 120.400 0.015 0.000 2.350 179 D HA 0.241 4.882 4.640 0.002 0.000 0.213 179 D C -0.179 176.133 176.300 0.019 0.000 1.031 179 D CA 0.770 54.773 54.000 0.005 0.000 0.861 179 D CB 0.322 41.108 40.800 -0.024 0.000 0.926 179 D HN 0.391 nan 8.370 nan 0.000 0.520 180 L N 0.480 121.718 121.223 0.026 0.000 2.724 180 L HA 0.242 4.583 4.340 0.002 0.000 0.258 180 L C -2.064 174.830 176.870 0.040 0.000 0.967 180 L CA -0.639 54.217 54.840 0.026 0.000 0.891 180 L CB 2.615 44.664 42.059 -0.016 0.000 1.456 180 L HN -0.320 nan 8.230 nan 0.000 0.416 181 I N 3.128 123.730 120.570 0.053 0.000 2.436 181 I HA 0.439 4.610 4.170 0.002 0.000 0.289 181 I C -0.411 175.761 176.117 0.091 0.000 1.010 181 I CA -0.615 60.728 61.300 0.073 0.000 1.098 181 I CB 1.640 39.683 38.000 0.072 0.000 1.266 181 I HN 0.474 nan 8.210 nan 0.000 0.434 182 K N 7.424 127.876 120.400 0.088 0.000 2.164 182 K HA 0.723 5.044 4.320 0.002 0.000 0.258 182 K C -1.217 175.510 176.600 0.211 0.000 0.951 182 K CA -0.281 56.053 56.287 0.079 0.000 0.844 182 K CB 1.504 34.005 32.500 0.002 0.000 1.099 182 K HN 0.390 nan 8.250 nan 0.000 0.435 183 F N 0.711 120.705 119.950 0.074 0.000 2.629 183 F HA 0.655 5.183 4.527 0.002 0.000 0.316 183 F C -1.386 174.553 175.800 0.232 0.000 1.081 183 F CA -1.304 56.785 58.000 0.149 0.000 0.954 183 F CB 0.901 39.960 39.000 0.098 0.000 1.337 183 F HN 0.372 nan 8.300 nan 0.000 0.474 184 c N 2.219 121.075 118.600 0.427 0.000 2.285 184 c HA 0.731 5.302 4.570 0.002 0.000 0.335 184 c C 1.165 175.539 174.090 0.473 0.000 1.267 184 c CA 0.228 56.749 56.329 0.320 0.000 1.762 184 c CB -0.005 42.630 42.510 0.209 0.000 2.365 184 c HN 1.017 nan 8.230 nan 0.000 0.527 185 A N 2.493 125.509 122.820 0.326 0.000 2.288 185 A HA 0.380 4.701 4.320 0.002 0.000 0.216 185 A C 0.973 178.707 177.584 0.250 0.000 1.199 185 A CA 0.670 52.927 52.037 0.367 0.000 0.891 185 A CB 0.037 19.180 19.000 0.238 0.000 0.923 185 A HN 0.857 nan 8.150 nan 0.000 0.500 186 T N -4.314 110.388 114.554 0.247 0.000 2.742 186 T HA 0.624 4.975 4.350 0.002 0.000 0.282 186 T C 0.621 175.454 174.700 0.222 0.000 1.025 186 T CA -0.105 62.112 62.100 0.194 0.000 1.020 186 T CB 0.912 69.869 68.868 0.147 0.000 1.317 186 T HN 0.583 nan 8.240 nan 0.000 0.538 187 G N -1.262 107.633 108.800 0.159 0.000 2.684 187 G HA2 0.545 4.507 3.960 0.002 0.000 0.255 187 G HA3 0.545 4.507 3.960 0.002 0.000 0.255 187 G C 0.186 175.179 174.900 0.156 0.000 1.219 187 G CA -0.245 44.937 45.100 0.137 0.000 0.901 187 G HN 1.094 nan 8.290 nan 0.000 0.548 188 G N -2.578 106.236 108.800 0.023 0.000 2.798 188 G HA2 0.455 4.416 3.960 0.002 0.000 0.286 188 G HA3 0.455 4.416 3.960 0.002 0.000 0.286 188 G C 0.444 175.282 174.900 -0.103 0.000 1.389 188 G CA 0.065 45.072 45.100 -0.156 0.000 0.894 188 G HN 0.565 nan 8.290 nan 0.000 0.488 189 V N 0.660 120.478 119.914 -0.160 0.000 2.379 189 V HA -0.014 4.107 4.120 0.002 0.000 0.243 189 V C 2.424 178.499 176.094 -0.031 0.000 1.035 189 V CA 1.139 63.346 62.300 -0.154 0.000 1.035 189 V CB -0.275 31.408 31.823 -0.232 0.000 0.673 189 V HN 0.528 nan 8.190 nan 0.000 0.457 190 M N 0.647 120.282 119.600 0.060 0.000 2.561 190 M HA 0.160 4.641 4.480 0.002 0.000 0.238 190 M C 0.894 177.204 176.300 0.016 0.000 1.131 190 M CA 0.318 55.637 55.300 0.032 0.000 1.046 190 M CB -0.794 31.824 32.600 0.030 0.000 1.532 190 M HN 0.499 nan 8.290 nan 0.000 0.497 191 S N 0.287 116.025 115.700 0.063 0.000 2.608 191 S HA 0.581 5.052 4.470 0.002 0.000 0.291 191 S C 0.041 174.629 174.600 -0.020 0.000 1.146 191 S CA -0.943 57.253 58.200 -0.008 0.000 1.043 191 S CB 2.286 65.488 63.200 0.003 0.000 1.037 191 S HN 0.310 nan 8.310 nan 0.000 0.520 192 R N 0.889 121.351 120.500 -0.064 0.000 2.390 192 R HA 0.158 4.499 4.340 0.002 0.000 0.291 192 R C -0.111 176.160 176.300 -0.049 0.000 1.070 192 R CA 0.126 56.187 56.100 -0.066 0.000 1.014 192 R CB -0.050 30.189 30.300 -0.102 0.000 1.007 192 R HN 0.917 nan 8.270 nan 0.000 0.466 193 N N 1.333 120.011 118.700 -0.036 0.000 2.738 193 N HA -0.169 4.572 4.740 0.002 0.000 0.249 193 N C -1.752 173.751 175.510 -0.012 0.000 1.047 193 N CA 1.499 54.532 53.050 -0.027 0.000 0.707 193 N CB -0.759 37.707 38.487 -0.035 0.000 0.937 193 N HN 0.746 nan 8.380 nan 0.000 0.545 194 T N -2.779 111.777 114.554 0.004 0.000 2.876 194 T HA 0.469 4.820 4.350 0.002 0.000 0.289 194 T C -0.752 173.960 174.700 0.020 0.000 1.014 194 T CA -1.015 61.100 62.100 0.024 0.000 0.986 194 T CB 2.240 71.149 68.868 0.069 0.000 1.021 194 T HN 0.089 nan 8.240 nan 0.000 0.458 195 D N 1.737 122.153 120.400 0.026 0.000 2.317 195 D HA 0.263 4.904 4.640 0.002 0.000 0.234 195 D C 1.151 177.479 176.300 0.046 0.000 1.112 195 D CA -0.712 53.305 54.000 0.027 0.000 0.840 195 D CB 1.577 42.392 40.800 0.026 0.000 1.078 195 D HN 0.294 nan 8.370 nan 0.000 0.486 196 V N 4.349 124.282 119.914 0.033 0.000 2.469 196 V HA -0.237 3.884 4.120 0.002 0.000 0.251 196 V C 1.583 177.759 176.094 0.137 0.000 1.064 196 V CA 1.756 64.080 62.300 0.040 0.000 1.066 196 V CB -0.450 31.340 31.823 -0.055 0.000 0.667 196 V HN 0.570 nan 8.190 nan 0.000 0.461 197 N N -0.457 118.325 118.700 0.136 0.000 2.392 197 N HA 0.213 4.954 4.740 0.002 0.000 0.177 197 N C 0.554 176.125 175.510 0.101 0.000 1.066 197 N CA 0.483 53.621 53.050 0.146 0.000 0.895 197 N CB 0.049 38.588 38.487 0.088 0.000 0.988 197 N HN 0.443 nan 8.380 nan 0.000 0.457 198 A N 1.215 124.083 122.820 0.079 0.000 2.362 198 A HA 0.162 4.483 4.320 0.002 0.000 0.276 198 A C 0.288 177.922 177.584 0.083 0.000 1.153 198 A CA -0.351 51.726 52.037 0.066 0.000 0.813 198 A CB 0.272 19.299 19.000 0.045 0.000 1.081 198 A HN 0.165 nan 8.150 nan 0.000 0.507 199 K N 2.033 122.484 120.400 0.084 0.000 2.414 199 K HA 0.048 4.369 4.320 0.002 0.000 0.272 199 K C 0.661 177.312 176.600 0.085 0.000 0.993 199 K CA 0.351 56.699 56.287 0.103 0.000 0.964 199 K CB 0.370 32.932 32.500 0.103 0.000 0.925 199 K HN 0.877 nan 8.250 nan 0.000 0.487 200 Q N 1.844 121.708 119.800 0.106 0.000 2.389 200 Q HA 0.110 4.451 4.340 0.002 0.000 0.198 200 Q C -0.068 175.902 176.000 -0.049 0.000 0.967 200 Q CA 0.225 56.032 55.803 0.007 0.000 0.863 200 Q CB 0.088 28.802 28.738 -0.040 0.000 0.987 200 Q HN 0.474 nan 8.270 nan 0.000 0.557 201 F N 1.675 121.689 119.950 0.108 0.000 2.435 201 F HA 0.049 4.577 4.527 0.001 0.000 0.316 201 F C 1.187 177.008 175.800 0.035 0.000 1.220 201 F CA -0.277 57.755 58.000 0.053 0.000 1.241 201 F CB 0.407 39.419 39.000 0.020 0.000 1.234 201 F HN 0.013 nan 8.300 nan 0.000 0.569 202 T N -0.231 114.471 114.554 0.247 0.000 2.828 202 T HA 0.174 4.525 4.350 0.002 0.000 0.290 202 T C 0.889 175.646 174.700 0.094 0.000 1.019 202 T CA -0.767 61.411 62.100 0.130 0.000 1.031 202 T CB 0.828 69.743 68.868 0.078 0.000 1.001 202 T HN 0.550 nan 8.240 nan 0.000 0.531 203 L N 0.524 121.778 121.223 0.052 0.000 2.083 203 L HA 0.035 4.376 4.340 0.002 0.000 0.209 203 L C 2.630 179.470 176.870 -0.050 0.000 1.083 203 L CA 1.951 56.800 54.840 0.014 0.000 0.752 203 L CB -1.114 40.957 42.059 0.019 0.000 0.899 203 L HN 0.988 nan 8.230 nan 0.000 0.433 204 E N -0.409 119.761 120.200 -0.049 0.000 2.038 204 E HA -0.285 4.066 4.350 0.002 0.000 0.195 204 E C 2.017 178.512 176.600 -0.174 0.000 1.000 204 E CA 1.759 58.102 56.400 -0.096 0.000 0.803 204 E CB -0.138 29.523 29.700 -0.065 0.000 0.750 204 E HN 0.631 nan 8.360 nan 0.000 0.448 205 E N -0.058 120.048 120.200 -0.156 0.000 2.070 205 E HA -0.243 4.108 4.350 0.002 0.000 0.197 205 E C 2.192 178.481 176.600 -0.518 0.000 1.004 205 E CA 1.776 58.008 56.400 -0.279 0.000 0.805 205 E CB -0.125 29.514 29.700 -0.101 0.000 0.744 205 E HN 0.380 nan 8.360 nan 0.000 0.451 206 M N 0.275 119.594 119.600 -0.469 0.000 2.117 206 M HA -0.186 4.295 4.480 0.002 0.000 0.262 206 M C 2.130 178.176 176.300 -0.423 0.000 1.065 206 M CA 1.464 56.407 55.300 -0.596 0.000 1.114 206 M CB -0.143 32.318 32.600 -0.232 0.000 1.361 206 M HN -0.036 nan 8.290 nan 0.000 0.408 207 K N 0.191 120.430 120.400 -0.269 0.000 2.097 207 K HA -0.057 4.264 4.320 0.002 0.000 0.205 207 K C 2.102 178.543 176.600 -0.265 0.000 1.050 207 K CA 1.304 57.465 56.287 -0.209 0.000 0.938 207 K CB -0.218 32.196 32.500 -0.143 0.000 0.718 207 K HN 0.279 nan 8.250 nan 0.000 0.442 208 A N 1.574 124.195 122.820 -0.333 0.000 1.877 208 A HA -0.166 4.155 4.320 0.002 0.000 0.216 208 A C 2.119 179.487 177.584 -0.360 0.000 1.186 208 A CA 1.334 53.142 52.037 -0.382 0.000 0.620 208 A CB -0.640 18.082 19.000 -0.463 0.000 0.822 208 A HN 0.168 nan 8.150 nan 0.000 0.443 209 I N -0.555 119.751 120.570 -0.440 0.000 2.118 209 I HA -0.260 3.911 4.170 0.002 0.000 0.241 209 I C 2.375 178.301 176.117 -0.317 0.000 1.070 209 I CA 1.491 62.538 61.300 -0.423 0.000 1.327 209 I CB -0.425 37.151 38.000 -0.708 0.000 1.034 209 I HN 0.169 nan 8.210 nan 0.000 0.405 210 V N 0.697 120.412 119.914 -0.331 0.000 2.307 210 V HA -0.306 3.815 4.120 0.002 0.000 0.245 210 V C 2.194 178.080 176.094 -0.347 0.000 1.045 210 V CA 2.326 64.415 62.300 -0.351 0.000 1.024 210 V CB -0.624 31.045 31.823 -0.257 0.000 0.651 210 V HN 0.485 nan 8.190 nan 0.000 0.449 211 D N -0.060 120.215 120.400 -0.210 0.000 2.104 211 D HA -0.250 4.391 4.640 0.002 0.000 0.194 211 D C 2.100 178.336 176.300 -0.107 0.000 0.994 211 D CA 1.704 55.632 54.000 -0.120 0.000 0.830 211 D CB -0.040 40.684 40.800 -0.126 0.000 0.959 211 D HN 0.398 nan 8.370 nan 0.000 0.452 212 E N -0.166 119.954 120.200 -0.133 0.000 2.072 212 E HA -0.036 4.315 4.350 0.002 0.000 0.191 212 E C 1.876 178.473 176.600 -0.006 0.000 0.985 212 E CA 1.442 57.797 56.400 -0.075 0.000 0.801 212 E CB -0.619 29.050 29.700 -0.052 0.000 0.750 212 E HN 0.319 nan 8.360 nan 0.000 0.452 213 A N -0.296 122.507 122.820 -0.029 0.000 1.898 213 A HA -0.183 4.138 4.320 0.002 0.000 0.216 213 A C 2.002 179.645 177.584 0.099 0.000 1.181 213 A CA 1.784 53.843 52.037 0.038 0.000 0.620 213 A CB -0.954 18.019 19.000 -0.046 0.000 0.819 213 A HN 0.494 nan 8.150 nan 0.000 0.442 214 H N -1.435 117.634 119.070 -0.000 0.000 2.457 214 H HA -0.103 4.454 4.556 0.002 0.000 0.294 214 H C 2.168 177.468 175.328 -0.046 0.000 1.064 214 H CA 0.936 56.978 56.048 -0.010 0.000 1.330 214 H CB 0.050 29.802 29.762 -0.016 0.000 1.395 214 H HN 0.611 nan 8.280 nan 0.000 0.541 215 N N 0.134 118.837 118.700 0.005 0.000 2.223 215 N HA -0.150 4.591 4.740 0.002 0.000 0.185 215 N C 1.218 176.584 175.510 -0.240 0.000 1.016 215 N CA 1.011 53.963 53.050 -0.163 0.000 0.863 215 N CB 0.095 38.403 38.487 -0.299 0.000 0.983 215 N HN 0.397 nan 8.380 nan 0.000 0.429 216 H N -1.385 117.710 119.070 0.043 0.000 2.539 216 H HA 0.268 4.825 4.556 0.002 0.000 0.269 216 H C 0.979 176.329 175.328 0.038 0.000 0.980 216 H CA 0.689 56.755 56.048 0.029 0.000 1.152 216 H CB 0.152 29.924 29.762 0.017 0.000 1.407 216 H HN 0.334 nan 8.280 nan 0.000 0.564 217 G N 1.518 110.395 108.800 0.129 0.000 2.182 217 G HA2 -0.288 3.673 3.960 0.002 0.000 0.248 217 G HA3 -0.288 3.673 3.960 0.002 0.000 0.248 217 G C 0.092 175.065 174.900 0.121 0.000 1.042 217 G CA 0.170 45.331 45.100 0.101 0.000 0.775 217 G HN 0.246 nan 8.290 nan 0.000 0.501 218 M N 0.209 119.906 119.600 0.161 0.000 2.318 218 M HA 0.443 4.924 4.480 0.002 0.000 0.347 218 M C 0.712 177.134 176.300 0.202 0.000 1.175 218 M CA -0.516 54.869 55.300 0.143 0.000 1.075 218 M CB 1.342 34.011 32.600 0.115 0.000 1.614 218 M HN -0.054 nan 8.290 nan 0.000 0.456 219 K N 1.567 122.063 120.400 0.161 0.000 2.154 219 K HA 0.534 4.855 4.320 0.002 0.000 0.264 219 K C -0.988 175.692 176.600 0.133 0.000 1.008 219 K CA -0.478 55.924 56.287 0.191 0.000 0.937 219 K CB 1.398 33.989 32.500 0.151 0.000 1.002 219 K HN 0.427 nan 8.250 nan 0.000 0.469 220 V N 1.525 121.520 119.914 0.136 0.000 2.409 220 V HA 0.385 4.507 4.120 0.002 0.000 0.291 220 V C -0.268 175.869 176.094 0.070 0.000 1.020 220 V CA -0.964 61.388 62.300 0.088 0.000 0.848 220 V CB 1.318 33.168 31.823 0.045 0.000 0.990 220 V HN 0.865 nan 8.190 nan 0.000 0.430 221 A N 3.889 126.723 122.820 0.023 0.000 2.324 221 A HA 0.952 5.273 4.320 0.002 0.000 0.330 221 A C 0.018 177.469 177.584 -0.221 0.000 1.165 221 A CA -0.354 51.648 52.037 -0.058 0.000 0.813 221 A CB 1.417 20.388 19.000 -0.048 0.000 1.197 221 A HN 1.396 nan 8.150 nan 0.000 0.484 222 A N 1.595 124.220 122.820 -0.325 0.000 2.332 222 A HA 0.557 4.878 4.320 0.002 0.000 0.300 222 A C -0.414 176.980 177.584 -0.315 0.000 1.153 222 A CA -0.554 51.111 52.037 -0.619 0.000 0.764 222 A CB -0.030 18.456 19.000 -0.858 0.000 1.174 222 A HN 1.180 nan 8.150 nan 0.000 0.467 223 H N 2.312 121.211 119.070 -0.285 0.000 3.107 223 H HA 0.388 4.945 4.556 0.002 0.000 0.301 223 H C 0.074 175.316 175.328 -0.144 0.000 0.981 223 H CA 1.328 57.295 56.048 -0.134 0.000 1.443 223 H CB 0.349 30.139 29.762 0.048 0.000 1.479 223 H HN 0.891 nan 8.280 nan 0.000 0.564 224 A N 5.960 128.487 122.820 -0.488 0.000 2.509 224 A HA 0.228 4.549 4.320 0.002 0.000 0.282 224 A C -0.568 176.740 177.584 -0.461 0.000 1.054 224 A CA -0.735 51.100 52.037 -0.337 0.000 0.820 224 A CB 0.698 19.604 19.000 -0.156 0.000 1.333 224 A HN 0.941 nan 8.150 nan 0.000 0.409 225 H N 2.413 121.301 119.070 -0.304 0.000 2.337 225 H HA 0.139 4.696 4.556 0.002 0.000 0.311 225 H C 1.700 176.903 175.328 -0.208 0.000 1.054 225 H CA 1.344 57.176 56.048 -0.360 0.000 1.385 225 H CB 0.177 29.686 29.762 -0.422 0.000 1.437 225 H HN 0.752 nan 8.280 nan 0.000 0.553 226 G N 1.088 109.979 108.800 0.152 0.000 2.491 226 G HA2 0.148 4.109 3.960 0.002 0.000 0.242 226 G HA3 0.148 4.109 3.960 0.002 0.000 0.242 226 G C 1.076 176.100 174.900 0.206 0.000 1.266 226 G CA -0.244 45.041 45.100 0.309 0.000 0.844 226 G HN 0.223 nan 8.290 nan 0.000 0.571 227 L N 3.163 124.524 121.223 0.229 0.000 2.046 227 L HA -0.034 4.307 4.340 0.002 0.000 0.208 227 L C 2.458 179.384 176.870 0.094 0.000 1.077 227 L CA 1.649 56.577 54.840 0.146 0.000 0.747 227 L CB -0.523 41.607 42.059 0.119 0.000 0.896 227 L HN 0.652 nan 8.230 nan 0.000 0.432 228 I N -0.644 119.979 120.570 0.088 0.000 2.286 228 I HA -0.162 4.009 4.170 0.002 0.000 0.248 228 I C 2.219 178.386 176.117 0.083 0.000 1.115 228 I CA 1.537 62.881 61.300 0.074 0.000 1.392 228 I CB -0.611 37.428 38.000 0.065 0.000 1.065 228 I HN 0.332 nan 8.210 nan 0.000 0.418 229 G N 0.934 109.791 108.800 0.095 0.000 2.421 229 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 229 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 229 G C 1.607 176.553 174.900 0.077 0.000 1.171 229 G CA 1.224 46.386 45.100 0.103 0.000 0.775 229 G HN 0.479 nan 8.290 nan 0.000 0.543 230 I N 0.396 120.995 120.570 0.048 0.000 2.163 230 I HA -0.190 3.981 4.170 0.002 0.000 0.243 230 I C 2.753 178.894 176.117 0.040 0.000 1.085 230 I CA 1.512 62.825 61.300 0.022 0.000 1.347 230 I CB -0.228 37.781 38.000 0.014 0.000 1.044 230 I HN 0.079 nan 8.210 nan 0.000 0.408 231 K N 0.738 121.169 120.400 0.051 0.000 2.044 231 K HA -0.239 4.082 4.320 0.002 0.000 0.210 231 K C 2.201 178.835 176.600 0.057 0.000 1.049 231 K CA 1.947 58.264 56.287 0.050 0.000 0.927 231 K CB -0.293 32.237 32.500 0.050 0.000 0.713 231 K HN 0.383 nan 8.250 nan 0.000 0.443 232 A N 0.546 123.410 122.820 0.073 0.000 1.898 232 A HA -0.055 4.266 4.320 0.002 0.000 0.216 232 A C 2.281 179.927 177.584 0.104 0.000 1.181 232 A CA 1.724 53.813 52.037 0.087 0.000 0.620 232 A CB -0.777 18.288 19.000 0.109 0.000 0.819 232 A HN 0.388 nan 8.150 nan 0.000 0.442 233 A N 0.177 123.070 122.820 0.122 0.000 1.902 233 A HA -0.109 4.212 4.320 0.002 0.000 0.217 233 A C 2.095 179.740 177.584 0.101 0.000 1.181 233 A CA 1.603 53.729 52.037 0.149 0.000 0.623 233 A CB -0.679 18.366 19.000 0.074 0.000 0.818 233 A HN 0.509 nan 8.150 nan 0.000 0.443 234 I N -0.746 119.862 120.570 0.063 0.000 2.226 234 I HA -0.249 3.922 4.170 0.002 0.000 0.245 234 I C 2.510 178.660 176.117 0.054 0.000 1.100 234 I CA 1.738 63.069 61.300 0.052 0.000 1.374 234 I CB -0.257 37.764 38.000 0.036 0.000 1.057 234 I HN 0.288 nan 8.210 nan 0.000 0.413 235 K N 1.051 121.482 120.400 0.052 0.000 2.211 235 K HA -0.107 4.214 4.320 0.002 0.000 0.203 235 K C 2.186 178.808 176.600 0.037 0.000 1.050 235 K CA 1.144 57.456 56.287 0.041 0.000 0.945 235 K CB -0.027 32.495 32.500 0.037 0.000 0.732 235 K HN 0.322 nan 8.250 nan 0.000 0.451 236 A N 0.243 123.092 122.820 0.047 0.000 1.969 236 A HA 0.041 4.362 4.320 0.002 0.000 0.218 236 A C 1.285 178.889 177.584 0.034 0.000 1.169 236 A CA 1.438 53.490 52.037 0.025 0.000 0.635 236 A CB -0.346 18.674 19.000 0.032 0.000 0.810 236 A HN 0.467 nan 8.150 nan 0.000 0.445 237 G N -0.932 107.910 108.800 0.069 0.000 2.237 237 G HA2 0.051 4.012 3.960 0.002 0.000 0.153 237 G HA3 0.051 4.012 3.960 0.002 0.000 0.153 237 G C 0.154 175.143 174.900 0.149 0.000 1.039 237 G CA 0.116 45.279 45.100 0.105 0.000 0.719 237 G HN 1.639 nan 8.290 nan 0.000 0.491 238 V N -2.268 117.717 119.914 0.118 0.000 2.963 238 V HA 0.517 4.638 4.120 0.002 0.000 0.306 238 V C 1.239 177.411 176.094 0.130 0.000 1.077 238 V CA 1.015 63.388 62.300 0.121 0.000 1.124 238 V CB 0.976 32.853 31.823 0.090 0.000 0.987 238 V HN 0.188 nan 8.190 nan 0.000 0.487 239 D N 1.625 122.115 120.400 0.151 0.000 2.194 239 D HA 0.078 4.720 4.640 0.002 0.000 0.204 239 D C 0.899 177.246 176.300 0.078 0.000 0.964 239 D CA 1.594 55.673 54.000 0.132 0.000 0.846 239 D CB 0.076 40.976 40.800 0.166 0.000 0.962 239 D HN 0.958 nan 8.370 nan 0.000 0.490 240 S N -0.858 114.873 115.700 0.052 0.000 2.556 240 S HA 0.585 5.056 4.470 0.002 0.000 0.271 240 S C -1.089 173.488 174.600 -0.038 0.000 1.135 240 S CA -1.038 57.171 58.200 0.016 0.000 0.858 240 S CB 1.978 65.198 63.200 0.033 0.000 1.114 240 S HN -0.154 nan 8.310 nan 0.000 0.468 241 V N 2.618 122.495 119.914 -0.061 0.000 2.417 241 V HA 0.505 4.626 4.120 0.002 0.000 0.291 241 V C -0.467 175.522 176.094 -0.176 0.000 1.024 241 V CA -0.605 61.620 62.300 -0.124 0.000 0.861 241 V CB 1.450 33.212 31.823 -0.102 0.000 0.985 241 V HN 0.895 nan 8.190 nan 0.000 0.436 242 E N 4.350 124.388 120.200 -0.269 0.000 2.301 242 E HA 0.349 4.700 4.350 0.002 0.000 0.275 242 E C 0.713 176.886 176.600 -0.712 0.000 1.030 242 E CA -0.186 55.927 56.400 -0.478 0.000 0.852 242 E CB 0.568 29.994 29.700 -0.457 0.000 1.060 242 E HN 0.828 nan 8.360 nan 0.000 0.401 243 H N 1.658 120.502 119.070 -0.378 0.000 4.955 243 H HA -0.355 4.202 4.556 0.002 0.000 0.059 243 H C 0.830 175.944 175.328 -0.356 0.000 0.580 243 H CA 1.899 57.663 56.048 -0.474 0.000 0.969 243 H CB -1.451 27.780 29.762 -0.885 0.000 0.469 243 H HN 0.779 nan 8.280 nan 0.000 0.792 244 A N 0.231 122.892 122.820 -0.266 0.000 2.822 244 A HA -0.239 4.082 4.320 0.002 0.000 0.287 244 A C 1.746 179.247 177.584 -0.138 0.000 1.479 244 A CA 1.698 53.634 52.037 -0.169 0.000 0.779 244 A CB -2.005 16.935 19.000 -0.099 0.000 1.022 244 A HN 0.684 nan 8.150 nan 0.000 0.532 245 S N -1.483 114.072 115.700 -0.242 0.000 2.428 245 S HA 0.095 4.566 4.470 0.002 0.000 0.230 245 S C 0.681 175.139 174.600 -0.236 0.000 1.014 245 S CA 1.477 59.491 58.200 -0.310 0.000 0.957 245 S CB -0.187 62.733 63.200 -0.466 0.000 0.784 245 S HN 0.729 nan 8.310 nan 0.000 0.499 246 F N 0.835 120.792 119.950 0.011 0.000 2.855 246 F HA 0.477 5.005 4.527 0.002 0.000 0.317 246 F C 0.200 176.003 175.800 0.004 0.000 1.169 246 F CA -1.787 56.217 58.000 0.007 0.000 1.299 246 F CB -0.414 38.592 39.000 0.009 0.000 0.962 246 F HN 0.052 nan 8.300 nan 0.000 0.506 247 I N 2.940 123.594 120.570 0.139 0.000 2.505 247 I HA 0.001 4.172 4.170 0.002 0.000 0.287 247 I C 0.249 176.413 176.117 0.079 0.000 1.104 247 I CA -0.228 61.122 61.300 0.083 0.000 1.387 247 I CB -0.090 37.932 38.000 0.036 0.000 1.404 247 I HN 0.171 nan 8.210 nan 0.000 0.528 248 D N 4.486 124.927 120.400 0.068 0.000 2.466 248 D HA 0.080 4.721 4.640 0.002 0.000 0.262 248 D C 0.521 176.843 176.300 0.036 0.000 1.177 248 D CA -0.451 53.580 54.000 0.051 0.000 1.035 248 D CB 0.567 41.392 40.800 0.041 0.000 1.105 248 D HN 0.509 nan 8.370 nan 0.000 0.551 249 D N -0.595 119.822 120.400 0.029 0.000 2.149 249 D HA -0.180 4.461 4.640 0.002 0.000 0.198 249 D C 1.544 177.854 176.300 0.017 0.000 0.990 249 D CA 1.197 55.210 54.000 0.021 0.000 0.839 249 D CB -0.013 40.798 40.800 0.018 0.000 0.948 249 D HN 0.606 nan 8.370 nan 0.000 0.460 250 E N -0.185 120.026 120.200 0.018 0.000 2.110 250 E HA -0.164 4.187 4.350 0.002 0.000 0.193 250 E C 1.786 178.397 176.600 0.018 0.000 0.988 250 E CA 1.681 58.091 56.400 0.016 0.000 0.804 250 E CB 0.094 29.805 29.700 0.017 0.000 0.745 250 E HN 0.484 nan 8.360 nan 0.000 0.458 251 T N -1.452 113.116 114.554 0.022 0.000 3.035 251 T HA 0.048 4.399 4.350 0.002 0.000 0.259 251 T C 1.985 176.696 174.700 0.018 0.000 1.078 251 T CA 0.198 62.312 62.100 0.023 0.000 1.132 251 T CB -0.248 68.639 68.868 0.031 0.000 0.900 251 T HN 0.056 nan 8.240 nan 0.000 0.480 252 I N 2.211 122.791 120.570 0.016 0.000 2.163 252 I HA -0.181 3.990 4.170 0.002 0.000 0.243 252 I C 2.443 178.563 176.117 0.005 0.000 1.085 252 I CA 1.542 62.847 61.300 0.008 0.000 1.347 252 I CB -0.389 37.615 38.000 0.006 0.000 1.044 252 I HN 0.152 nan 8.210 nan 0.000 0.408 253 D N 0.446 120.850 120.400 0.006 0.000 2.149 253 D HA -0.192 4.449 4.640 0.002 0.000 0.198 253 D C 2.298 178.603 176.300 0.008 0.000 0.990 253 D CA 1.448 55.451 54.000 0.005 0.000 0.839 253 D CB -0.153 40.650 40.800 0.005 0.000 0.948 253 D HN 0.341 nan 8.370 nan 0.000 0.460 254 M N 0.439 120.046 119.600 0.012 0.000 2.117 254 M HA -0.155 4.326 4.480 0.002 0.000 0.262 254 M C 2.266 178.576 176.300 0.015 0.000 1.065 254 M CA 1.412 56.721 55.300 0.015 0.000 1.114 254 M CB -0.050 32.561 32.600 0.019 0.000 1.361 254 M HN -0.030 nan 8.290 nan 0.000 0.408 255 A N 0.257 123.085 122.820 0.013 0.000 1.930 255 A HA -0.097 4.224 4.320 0.002 0.000 0.217 255 A C 2.001 179.591 177.584 0.011 0.000 1.175 255 A CA 1.286 53.331 52.037 0.013 0.000 0.627 255 A CB -0.773 18.233 19.000 0.009 0.000 0.815 255 A HN 0.446 nan 8.150 nan 0.000 0.443 256 I N -0.549 120.025 120.570 0.006 0.000 2.179 256 I HA -0.251 3.920 4.170 0.002 0.000 0.242 256 I C 2.527 178.647 176.117 0.005 0.000 1.088 256 I CA 1.748 63.050 61.300 0.003 0.000 1.357 256 I CB -0.225 37.773 38.000 -0.004 0.000 1.051 256 I HN 0.307 nan 8.210 nan 0.000 0.409 257 K N 0.872 121.276 120.400 0.006 0.000 2.032 257 K HA -0.171 4.150 4.320 0.002 0.000 0.209 257 K C 1.567 178.173 176.600 0.010 0.000 1.048 257 K CA 1.567 57.858 56.287 0.008 0.000 0.927 257 K CB -0.055 32.450 32.500 0.008 0.000 0.712 257 K HN 0.370 nan 8.250 nan 0.000 0.441 258 N N 0.735 119.444 118.700 0.015 0.000 2.336 258 N HA -0.063 4.678 4.740 0.002 0.000 0.189 258 N C -0.323 175.200 175.510 0.021 0.000 1.113 258 N CA 0.204 53.266 53.050 0.019 0.000 0.858 258 N CB 0.248 38.750 38.487 0.026 0.000 0.970 258 N HN 0.214 nan 8.380 nan 0.000 0.471 259 N N 0.518 119.228 118.700 0.017 0.000 2.780 259 N HA -0.128 4.613 4.740 0.002 0.000 0.248 259 N C -1.302 174.223 175.510 0.025 0.000 1.102 259 N CA 0.667 53.728 53.050 0.018 0.000 0.697 259 N CB -1.314 37.182 38.487 0.014 0.000 1.028 259 N HN 0.033 nan 8.380 nan 0.000 0.554 260 T N 0.010 114.580 114.554 0.026 0.000 2.743 260 T HA 0.391 4.742 4.350 0.002 0.000 0.293 260 T C 0.459 175.172 174.700 0.021 0.000 0.945 260 T CA -0.496 61.622 62.100 0.029 0.000 1.030 260 T CB 1.512 70.396 68.868 0.027 0.000 0.912 260 T HN 0.031 nan 8.240 nan 0.000 0.483 261 V N 5.126 125.055 119.914 0.026 0.000 2.555 261 V HA 0.159 4.280 4.120 0.002 0.000 0.286 261 V C 0.029 176.129 176.094 0.010 0.000 1.044 261 V CA -0.704 61.611 62.300 0.024 0.000 1.026 261 V CB 0.781 32.625 31.823 0.036 0.000 0.981 261 V HN 0.584 nan 8.190 nan 0.000 0.480 262 L N 4.675 125.903 121.223 0.008 0.000 2.290 262 L HA 0.363 4.704 4.340 0.002 0.000 0.284 262 L C 0.535 177.409 176.870 0.006 0.000 1.078 262 L CA 0.577 55.414 54.840 -0.006 0.000 0.815 262 L CB 1.117 43.175 42.059 -0.000 0.000 1.162 262 L HN 0.659 nan 8.230 nan 0.000 0.435 263 S N 5.644 121.322 115.700 -0.036 0.000 2.328 263 S HA 0.583 5.054 4.470 0.002 0.000 0.204 263 S C -0.389 174.139 174.600 -0.119 0.000 1.475 263 S CA -0.603 57.574 58.200 -0.038 0.000 1.148 263 S CB -0.214 62.976 63.200 -0.017 0.000 1.077 263 S HN 0.511 nan 8.310 nan 0.000 0.479 264 M N 3.609 123.176 119.600 -0.055 0.000 2.227 264 M HA 0.395 4.876 4.480 0.002 0.000 0.335 264 M C -1.021 175.178 176.300 -0.169 0.000 1.053 264 M CA -0.771 54.483 55.300 -0.076 0.000 0.973 264 M CB 1.617 34.274 32.600 0.094 0.000 1.623 264 M HN 0.415 nan 8.290 nan 0.000 0.434 265 D N 4.458 124.735 120.400 -0.205 0.000 2.479 265 D HA 0.264 4.905 4.640 0.002 0.000 0.247 265 D C 0.404 176.535 176.300 -0.281 0.000 1.119 265 D CA -0.465 53.386 54.000 -0.249 0.000 0.922 265 D CB 0.130 40.809 40.800 -0.201 0.000 1.014 265 D HN 0.761 nan 8.370 nan 0.000 0.510 266 I N -2.525 117.819 120.570 -0.377 0.000 3.956 266 I HA 0.278 4.450 4.170 0.002 0.000 0.333 266 I C 0.918 176.738 176.117 -0.496 0.000 1.302 266 I CA -0.633 60.402 61.300 -0.441 0.000 1.122 266 I CB -0.142 37.489 38.000 -0.613 0.000 1.013 266 I HN 0.082 nan 8.210 nan 0.000 0.405 267 F N 1.206 120.731 119.950 -0.708 0.000 2.262 267 F HA 0.148 4.676 4.527 0.002 0.000 0.292 267 F C 1.987 177.385 175.800 -0.670 0.000 1.081 267 F CA 1.050 58.404 58.000 -1.078 0.000 1.355 267 F CB -0.346 38.068 39.000 -0.977 0.000 1.069 267 F HN -0.080 nan 8.300 nan 0.000 0.506 268 V N -0.198 119.196 119.914 -0.866 0.000 2.720 268 V HA -0.196 3.925 4.120 0.002 0.000 0.256 268 V C 2.512 178.318 176.094 -0.479 0.000 1.082 268 V CA 2.078 63.899 62.300 -0.798 0.000 1.101 268 V CB -0.795 30.890 31.823 -0.231 0.000 0.693 268 V HN 0.601 nan 8.190 nan 0.000 0.479 269 S N 0.138 115.601 115.700 -0.395 0.000 2.374 269 S HA -0.249 4.222 4.470 0.002 0.000 0.227 269 S C 1.631 176.099 174.600 -0.221 0.000 1.037 269 S CA 2.224 60.270 58.200 -0.258 0.000 1.024 269 S CB -0.461 62.606 63.200 -0.221 0.000 0.861 269 S HN 0.794 nan 8.310 nan 0.000 0.456 270 D N -0.766 119.472 120.400 -0.271 0.000 2.219 270 D HA -0.028 4.613 4.640 0.002 0.000 0.205 270 D C 1.440 177.644 176.300 -0.160 0.000 0.970 270 D CA 0.762 54.673 54.000 -0.148 0.000 0.851 270 D CB -0.354 40.443 40.800 -0.005 0.000 0.943 270 D HN 0.614 nan 8.370 nan 0.000 0.488 271 Y N 1.001 121.044 120.300 -0.428 0.000 2.184 271 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 271 Y C 2.046 177.842 175.900 -0.173 0.000 1.129 271 Y CA 1.251 59.177 58.100 -0.291 0.000 1.144 271 Y CB -0.204 38.035 38.460 -0.368 0.000 0.995 271 Y HN -0.123 nan 8.280 nan 0.000 0.513 272 I N -0.253 120.246 120.570 -0.117 0.000 2.179 272 I HA -0.321 3.850 4.170 0.002 0.000 0.242 272 I C 2.170 178.179 176.117 -0.179 0.000 1.088 272 I CA 1.413 62.633 61.300 -0.135 0.000 1.357 272 I CB -0.385 37.570 38.000 -0.076 0.000 1.051 272 I HN 0.225 nan 8.210 nan 0.000 0.409 273 L N -0.204 120.930 121.223 -0.149 0.000 2.240 273 L HA 0.023 4.364 4.340 0.002 0.000 0.211 273 L C 2.267 179.065 176.870 -0.118 0.000 1.106 273 L CA 1.043 55.814 54.840 -0.116 0.000 0.793 273 L CB -0.723 41.286 42.059 -0.084 0.000 0.927 273 L HN 0.312 nan 8.230 nan 0.000 0.446 274 G N -0.318 108.397 108.800 -0.142 0.000 2.680 274 G HA2 -0.074 3.887 3.960 0.002 0.000 0.224 274 G HA3 -0.074 3.887 3.960 0.002 0.000 0.224 274 G C 1.028 175.817 174.900 -0.185 0.000 1.454 274 G CA -0.087 44.939 45.100 -0.123 0.000 0.900 274 G HN 0.193 nan 8.290 nan 0.000 0.570 275 E N 0.401 120.441 120.200 -0.268 0.000 2.511 275 E HA 0.196 4.547 4.350 0.002 0.000 0.196 275 E C 1.712 177.997 176.600 -0.525 0.000 1.066 275 E CA 0.532 56.745 56.400 -0.313 0.000 0.871 275 E CB 0.324 29.894 29.700 -0.216 0.000 0.863 275 E HN 0.359 nan 8.360 nan 0.000 0.520 276 G N -0.374 108.059 108.800 -0.612 0.000 3.651 276 G HA2 0.305 4.266 3.960 0.002 0.000 0.279 276 G HA3 0.305 4.266 3.960 0.002 0.000 0.279 276 G C 1.151 175.899 174.900 -0.253 0.000 1.024 276 G CA 0.260 45.048 45.100 -0.519 0.000 0.813 276 G HN 0.261 nan 8.290 nan 0.000 0.518 277 A N 0.726 123.426 122.820 -0.200 0.000 1.930 277 A HA 0.129 4.450 4.320 0.002 0.000 0.217 277 A C 1.902 179.428 177.584 -0.096 0.000 1.175 277 A CA 1.247 53.209 52.037 -0.125 0.000 0.627 277 A CB -0.041 18.898 19.000 -0.102 0.000 0.815 277 A HN 0.230 nan 8.150 nan 0.000 0.443 278 K N -1.054 119.289 120.400 -0.095 0.000 2.414 278 K HA 0.421 4.742 4.320 0.002 0.000 0.204 278 K C 1.418 177.983 176.600 -0.060 0.000 1.026 278 K CA 0.515 56.763 56.287 -0.065 0.000 1.108 278 K CB 0.253 32.723 32.500 -0.050 0.000 0.855 278 K HN 0.366 nan 8.250 nan 0.000 0.517 279 A N 0.258 123.030 122.820 -0.080 0.000 1.968 279 A HA 0.083 4.404 4.320 0.002 0.000 0.217 279 A C 1.310 178.870 177.584 -0.039 0.000 1.169 279 A CA 1.576 53.581 52.037 -0.053 0.000 0.638 279 A CB -0.092 18.872 19.000 -0.059 0.000 0.812 279 A HN 0.400 nan 8.150 nan 0.000 0.446 280 G N -1.648 107.123 108.800 -0.050 0.000 2.240 280 G HA2 -0.023 3.938 3.960 0.002 0.000 0.181 280 G HA3 -0.023 3.938 3.960 0.002 0.000 0.181 280 G C -0.069 174.803 174.900 -0.047 0.000 1.028 280 G CA -0.219 44.855 45.100 -0.043 0.000 0.760 280 G HN 0.280 nan 8.290 nan 0.000 0.508 281 I N 1.966 122.503 120.570 -0.055 0.000 2.471 281 I HA 0.277 4.448 4.170 0.002 0.000 0.286 281 I C 1.212 177.296 176.117 -0.056 0.000 1.079 281 I CA -0.474 60.793 61.300 -0.054 0.000 1.398 281 I CB 0.576 38.539 38.000 -0.062 0.000 1.403 281 I HN 0.066 nan 8.210 nan 0.000 0.530 282 R N 3.960 124.428 120.500 -0.052 0.000 2.679 282 R HA 0.032 4.373 4.340 0.002 0.000 0.269 282 R C 0.845 177.115 176.300 -0.051 0.000 1.076 282 R CA -0.449 55.621 56.100 -0.050 0.000 1.160 282 R CB 0.564 30.833 30.300 -0.051 0.000 1.054 282 R HN 0.505 nan 8.270 nan 0.000 0.507 283 E N 1.464 121.636 120.200 -0.047 0.000 2.208 283 E HA -0.182 4.169 4.350 0.002 0.000 0.193 283 E C 1.457 178.031 176.600 -0.044 0.000 0.988 283 E CA 1.217 57.590 56.400 -0.045 0.000 0.828 283 E CB 0.116 29.793 29.700 -0.039 0.000 0.763 283 E HN 0.606 nan 8.360 nan 0.000 0.478 284 E N -0.581 119.592 120.200 -0.044 0.000 2.077 284 E HA -0.145 4.206 4.350 0.002 0.000 0.193 284 E C 1.668 178.239 176.600 -0.049 0.000 0.989 284 E CA 1.266 57.640 56.400 -0.043 0.000 0.800 284 E CB 0.006 29.682 29.700 -0.041 0.000 0.746 284 E HN 0.161 nan 8.360 nan 0.000 0.452 285 S N 0.448 116.116 115.700 -0.053 0.000 2.428 285 S HA -0.032 4.439 4.470 0.002 0.000 0.230 285 S C 1.910 176.467 174.600 -0.071 0.000 1.014 285 S CA 0.459 58.622 58.200 -0.061 0.000 0.957 285 S CB -0.020 63.147 63.200 -0.055 0.000 0.784 285 S HN 0.250 nan 8.310 nan 0.000 0.499 286 L N 1.510 122.693 121.223 -0.065 0.000 2.072 286 L HA -0.046 4.295 4.340 0.002 0.000 0.205 286 L C 2.125 178.957 176.870 -0.064 0.000 1.079 286 L CA 0.755 55.554 54.840 -0.068 0.000 0.752 286 L CB -0.574 41.447 42.059 -0.063 0.000 0.906 286 L HN 0.240 nan 8.230 nan 0.000 0.436 287 N N 0.398 119.066 118.700 -0.054 0.000 2.223 287 N HA -0.156 4.585 4.740 0.002 0.000 0.185 287 N C 1.727 177.205 175.510 -0.052 0.000 1.016 287 N CA 1.154 54.176 53.050 -0.046 0.000 0.863 287 N CB -0.049 38.416 38.487 -0.038 0.000 0.983 287 N HN 0.365 nan 8.380 nan 0.000 0.429 288 K N 0.559 120.919 120.400 -0.067 0.000 2.167 288 K HA -0.075 4.246 4.320 0.002 0.000 0.203 288 K C 1.671 178.195 176.600 -0.126 0.000 1.052 288 K CA 0.559 56.793 56.287 -0.089 0.000 0.956 288 K CB 0.113 32.552 32.500 -0.103 0.000 0.735 288 K HN 0.006 nan 8.250 nan 0.000 0.451 289 E N 1.549 121.676 120.200 -0.123 0.000 2.106 289 E HA -0.119 4.232 4.350 0.002 0.000 0.192 289 E C 1.673 178.210 176.600 -0.105 0.000 0.984 289 E CA 1.324 57.640 56.400 -0.140 0.000 0.806 289 E CB 0.077 29.702 29.700 -0.124 0.000 0.750 289 E HN 0.115 nan 8.360 nan 0.000 0.458 290 R N -0.512 119.946 120.500 -0.071 0.000 2.152 290 R HA -0.088 4.253 4.340 0.002 0.000 0.232 290 R C 1.874 178.163 176.300 -0.017 0.000 1.117 290 R CA 0.842 56.916 56.100 -0.043 0.000 0.981 290 R CB -0.206 30.074 30.300 -0.033 0.000 0.870 290 R HN 0.178 nan 8.270 nan 0.000 0.451 291 L N -0.538 120.679 121.223 -0.010 0.000 2.217 291 L HA -0.078 4.263 4.340 0.002 0.000 0.211 291 L C 1.878 178.837 176.870 0.149 0.000 1.107 291 L CA 1.318 56.195 54.840 0.062 0.000 0.783 291 L CB 0.072 42.173 42.059 0.070 0.000 0.919 291 L HN -0.045 nan 8.230 nan 0.000 0.442 292 V N -2.054 117.858 119.914 -0.004 0.000 2.911 292 V HA 0.199 4.320 4.120 0.002 0.000 0.237 292 V C 2.247 178.265 176.094 -0.127 0.000 1.156 292 V CA 1.049 63.266 62.300 -0.138 0.000 1.180 292 V CB -0.243 31.354 31.823 -0.376 0.000 0.932 292 V HN 0.374 nan 8.190 nan 0.000 0.483 293 G N 0.001 108.725 108.800 -0.127 0.000 2.402 293 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 293 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 293 G C 1.559 176.364 174.900 -0.159 0.000 1.162 293 G CA 1.190 46.195 45.100 -0.158 0.000 0.777 293 G HN 0.444 nan 8.290 nan 0.000 0.539 294 K N 0.244 120.592 120.400 -0.087 0.000 2.026 294 K HA -0.061 4.260 4.320 0.002 0.000 0.208 294 K C 2.447 178.995 176.600 -0.087 0.000 1.048 294 K CA 1.464 57.708 56.287 -0.072 0.000 0.929 294 K CB -0.132 32.376 32.500 0.014 0.000 0.713 294 K HN 0.150 nan 8.250 nan 0.000 0.439 295 K N 0.799 121.203 120.400 0.006 0.000 2.097 295 K HA -0.134 4.188 4.320 0.002 0.000 0.205 295 K C 2.182 178.795 176.600 0.021 0.000 1.050 295 K CA 1.269 57.608 56.287 0.086 0.000 0.938 295 K CB 0.019 32.701 32.500 0.303 0.000 0.718 295 K HN 0.222 nan 8.250 nan 0.000 0.442 296 Q N 0.191 119.942 119.800 -0.082 0.000 2.084 296 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 296 Q C 1.952 177.844 176.000 -0.180 0.000 0.978 296 Q CA 1.585 57.306 55.803 -0.135 0.000 0.844 296 Q CB 0.067 28.689 28.738 -0.193 0.000 0.898 296 Q HN 0.209 nan 8.270 nan 0.000 0.426 297 R N 0.010 120.268 120.500 -0.403 0.000 2.075 297 R HA -0.130 4.211 4.340 0.002 0.000 0.232 297 R C 2.181 178.152 176.300 -0.548 0.000 1.126 297 R CA 1.719 57.320 56.100 -0.832 0.000 0.963 297 R CB -0.000 29.311 30.300 -1.648 0.000 0.858 297 R HN 0.377 nan 8.270 nan 0.000 0.435 298 E N 0.076 120.111 120.200 -0.276 0.000 2.077 298 E HA -0.149 4.202 4.350 0.002 0.000 0.193 298 E C 1.600 178.280 176.600 0.134 0.000 0.989 298 E CA 1.007 57.460 56.400 0.089 0.000 0.800 298 E CB -0.029 29.743 29.700 0.119 0.000 0.746 298 E HN 0.307 nan 8.360 nan 0.000 0.452 299 N N 0.370 119.121 118.700 0.086 0.000 2.331 299 N HA -0.114 4.627 4.740 0.002 0.000 0.180 299 N C 1.510 177.089 175.510 0.114 0.000 1.019 299 N CA 0.529 53.638 53.050 0.098 0.000 0.881 299 N CB -0.265 38.276 38.487 0.090 0.000 0.972 299 N HN 0.136 nan 8.380 nan 0.000 0.435 300 F N 1.452 121.388 119.950 -0.023 0.000 2.095 300 F HA -0.127 4.401 4.527 0.002 0.000 0.298 300 F C 2.408 178.277 175.800 0.114 0.000 1.104 300 F CA 1.276 59.280 58.000 0.008 0.000 1.232 300 F CB -0.182 38.778 39.000 -0.066 0.000 0.987 300 F HN -0.070 nan 8.300 nan 0.000 0.475 301 M N 0.304 120.062 119.600 0.263 0.000 2.077 301 M HA -0.218 4.263 4.480 0.002 0.000 0.261 301 M C 2.101 178.467 176.300 0.110 0.000 1.070 301 M CA 2.178 57.622 55.300 0.240 0.000 1.125 301 M CB -0.521 32.340 32.600 0.436 0.000 1.339 301 M HN 0.254 nan 8.290 nan 0.000 0.409 302 N N 0.411 119.175 118.700 0.108 0.000 2.104 302 N HA -0.127 4.614 4.740 0.002 0.000 0.190 302 N C 1.499 177.016 175.510 0.011 0.000 1.024 302 N CA 2.052 55.139 53.050 0.061 0.000 0.853 302 N CB -0.211 38.318 38.487 0.069 0.000 1.008 302 N HN 0.459 nan 8.380 nan 0.000 0.424 303 A N -1.129 121.683 122.820 -0.014 0.000 1.968 303 A HA -0.119 4.202 4.320 0.002 0.000 0.217 303 A C 2.109 179.655 177.584 -0.064 0.000 1.169 303 A CA 1.623 53.635 52.037 -0.042 0.000 0.638 303 A CB -0.947 18.025 19.000 -0.046 0.000 0.812 303 A HN 0.593 nan 8.150 nan 0.000 0.446 304 H N -0.477 118.456 119.070 -0.228 0.000 2.357 304 H HA -0.005 4.552 4.556 0.002 0.000 0.301 304 H C 2.187 177.456 175.328 -0.099 0.000 1.082 304 H CA 1.834 57.753 56.048 -0.216 0.000 1.342 304 H CB -0.060 29.495 29.762 -0.345 0.000 1.389 304 H HN 0.310 nan 8.280 nan 0.000 0.511 305 R N 0.137 120.546 120.500 -0.152 0.000 2.081 305 R HA 0.026 4.367 4.340 0.002 0.000 0.235 305 R C 2.480 178.702 176.300 -0.131 0.000 1.131 305 R CA 1.568 57.578 56.100 -0.151 0.000 0.960 305 R CB -0.091 30.189 30.300 -0.033 0.000 0.856 305 R HN 0.334 nan 8.270 nan 0.000 0.436 306 R N -1.923 118.526 120.500 -0.085 0.000 2.193 306 R HA 0.122 4.463 4.340 0.002 0.000 0.213 306 R C 0.687 176.947 176.300 -0.067 0.000 1.055 306 R CA 1.031 57.096 56.100 -0.058 0.000 0.995 306 R CB 0.419 30.702 30.300 -0.029 0.000 0.893 306 R HN 0.456 nan 8.270 nan 0.000 0.459 307 G N -0.623 108.123 108.800 -0.091 0.000 2.276 307 G HA2 -0.106 3.855 3.960 0.002 0.000 0.177 307 G HA3 -0.106 3.855 3.960 0.002 0.000 0.177 307 G C -0.078 174.791 174.900 -0.052 0.000 1.017 307 G CA -0.254 44.793 45.100 -0.088 0.000 0.750 307 G HN 0.410 nan 8.290 nan 0.000 0.506 308 A N 0.248 123.044 122.820 -0.040 0.000 2.386 308 A HA 0.711 5.032 4.320 0.002 0.000 0.248 308 A C 0.588 178.178 177.584 0.011 0.000 1.082 308 A CA -0.094 51.935 52.037 -0.013 0.000 0.789 308 A CB 0.236 19.227 19.000 -0.014 0.000 1.025 308 A HN 0.731 nan 8.150 nan 0.000 0.490 309 I N 1.931 122.512 120.570 0.019 0.000 2.452 309 I HA 0.141 4.312 4.170 0.002 0.000 0.287 309 I C -0.240 175.899 176.117 0.038 0.000 1.079 309 I CA 0.702 62.023 61.300 0.036 0.000 1.387 309 I CB 0.155 38.173 38.000 0.029 0.000 1.404 309 I HN 0.394 nan 8.210 nan 0.000 0.522 310 I N 6.084 126.688 120.570 0.057 0.000 2.433 310 I HA 0.304 4.475 4.170 0.002 0.000 0.292 310 I C 0.342 176.521 176.117 0.104 0.000 1.001 310 I CA -0.445 60.897 61.300 0.070 0.000 1.119 310 I CB 1.972 39.999 38.000 0.045 0.000 1.289 310 I HN 0.579 nan 8.210 nan 0.000 0.438 311 T N 2.063 116.678 114.554 0.103 0.000 2.943 311 T HA 0.419 4.770 4.350 0.002 0.000 0.284 311 T C -0.377 174.430 174.700 0.180 0.000 1.015 311 T CA -0.576 61.600 62.100 0.126 0.000 1.042 311 T CB 1.403 70.317 68.868 0.077 0.000 1.055 311 T HN 0.229 nan 8.240 nan 0.000 0.500 312 F N 2.027 122.008 119.950 0.052 0.000 2.487 312 F HA 0.499 5.027 4.527 0.002 0.000 0.364 312 F C 0.723 176.564 175.800 0.068 0.000 1.126 312 F CA 0.136 58.154 58.000 0.030 0.000 1.135 312 F CB -0.501 38.510 39.000 0.017 0.000 1.127 312 F HN 0.911 nan 8.300 nan 0.000 0.559 313 G N 2.751 111.414 108.800 -0.229 0.000 2.638 313 G HA2 0.438 4.399 3.960 0.002 0.000 0.302 313 G HA3 0.438 4.399 3.960 0.002 0.000 0.302 313 G C 0.030 174.724 174.900 -0.343 0.000 1.365 313 G CA -0.170 44.829 45.100 -0.168 0.000 0.987 313 G HN 0.569 nan 8.290 nan 0.000 0.495 314 T N -2.025 112.399 114.554 -0.216 0.000 2.959 314 T HA 0.171 4.522 4.350 0.002 0.000 0.254 314 T C 0.657 175.390 174.700 0.055 0.000 1.003 314 T CA 0.791 62.819 62.100 -0.119 0.000 0.950 314 T CB 0.193 69.092 68.868 0.052 0.000 1.090 314 T HN 0.507 nan 8.240 nan 0.000 0.503 315 D N 2.002 122.405 120.400 0.006 0.000 2.689 315 D HA -0.131 4.510 4.640 0.002 0.000 0.237 315 D C 0.255 176.415 176.300 -0.234 0.000 1.148 315 D CA 0.711 54.763 54.000 0.086 0.000 0.656 315 D CB -1.450 39.385 40.800 0.058 0.000 1.050 315 D HN 0.916 nan 8.370 nan 0.000 0.426 316 A N -0.325 122.226 122.820 -0.447 0.000 2.520 316 A HA 0.516 4.837 4.320 0.002 0.000 0.245 316 A C 1.801 178.856 177.584 -0.881 0.000 1.072 316 A CA 1.305 52.674 52.037 -1.113 0.000 0.761 316 A CB 0.464 19.052 19.000 -0.686 0.000 1.004 316 A HN 1.213 nan 8.150 nan 0.000 0.499 317 G N 1.233 109.296 108.800 -1.228 0.000 2.541 317 G HA2 -0.224 3.737 3.960 0.002 0.000 0.201 317 G HA3 -0.224 3.737 3.960 0.002 0.000 0.201 317 G C 0.989 175.603 174.900 -0.476 0.000 1.026 317 G CA 0.284 44.994 45.100 -0.650 0.000 0.687 317 G HN 0.591 nan 8.290 nan 0.000 0.492 318 I N 1.451 121.725 120.570 -0.493 0.000 2.141 318 I HA 0.154 4.325 4.170 0.002 0.000 0.236 318 I C 1.976 177.793 176.117 -0.500 0.000 1.071 318 I CA 1.381 62.492 61.300 -0.315 0.000 1.345 318 I CB -0.580 37.336 38.000 -0.140 0.000 1.066 318 I HN 0.347 nan 8.210 nan 0.000 0.406 319 F N 1.079 120.547 119.950 -0.803 0.000 2.352 319 F HA 0.325 4.853 4.527 0.002 0.000 0.304 319 F C 0.173 175.634 175.800 -0.564 0.000 1.215 319 F CA -1.335 55.968 58.000 -1.162 0.000 1.121 319 F CB -0.298 38.103 39.000 -0.999 0.000 1.329 319 F HN -0.080 nan 8.300 nan 0.000 0.528 320 D N 0.055 120.354 120.400 -0.168 0.000 2.389 320 D HA 0.041 4.682 4.640 0.002 0.000 0.247 320 D C 0.085 176.318 176.300 -0.112 0.000 1.128 320 D CA 0.104 54.042 54.000 -0.104 0.000 0.884 320 D CB 0.193 41.037 40.800 0.073 0.000 1.194 320 D HN 0.502 nan 8.370 nan 0.000 0.441 321 H N 0.488 119.506 119.070 -0.085 0.000 2.928 321 H HA 0.230 4.787 4.556 0.002 0.000 0.338 321 H C 1.534 176.886 175.328 0.041 0.000 1.047 321 H CA 1.182 57.193 56.048 -0.062 0.000 1.435 321 H CB 1.118 30.846 29.762 -0.058 0.000 1.428 321 H HN 0.793 nan 8.280 nan 0.000 0.590 322 G N 3.549 112.447 108.800 0.163 0.000 2.259 322 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 322 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 322 G C 0.586 175.598 174.900 0.187 0.000 1.001 322 G CA 0.096 45.300 45.100 0.173 0.000 0.627 322 G HN 0.540 nan 8.290 nan 0.000 0.501 323 D N 1.120 121.645 120.400 0.208 0.000 2.336 323 D HA 0.190 4.831 4.640 0.002 0.000 0.228 323 D C 1.849 178.226 176.300 0.128 0.000 1.120 323 D CA 0.086 54.190 54.000 0.173 0.000 0.839 323 D CB -0.173 40.745 40.800 0.196 0.000 0.932 323 D HN 0.443 nan 8.370 nan 0.000 0.509 324 N N 1.024 119.836 118.700 0.187 0.000 2.166 324 N HA -0.126 4.615 4.740 0.002 0.000 0.186 324 N C 1.642 177.291 175.510 0.232 0.000 1.019 324 N CA 1.159 54.286 53.050 0.129 0.000 0.856 324 N CB -0.205 38.039 38.487 -0.405 0.000 0.993 324 N HN 0.148 nan 8.380 nan 0.000 0.426 325 A N 0.719 123.792 122.820 0.421 0.000 2.235 325 A HA 0.003 4.324 4.320 0.002 0.000 0.208 325 A C 1.716 179.502 177.584 0.336 0.000 1.172 325 A CA 0.488 52.893 52.037 0.613 0.000 0.786 325 A CB -0.277 19.131 19.000 0.680 0.000 0.804 325 A HN 0.157 nan 8.150 nan 0.000 0.479 326 K N -0.419 119.948 120.400 -0.055 0.000 2.281 326 K HA -0.222 4.099 4.320 0.002 0.000 0.203 326 K C 2.002 178.468 176.600 -0.225 0.000 1.046 326 K CA 1.521 57.617 56.287 -0.320 0.000 0.938 326 K CB -0.054 31.883 32.500 -0.938 0.000 0.737 326 K HN 0.706 nan 8.250 nan 0.000 0.458 327 Q N -0.180 119.507 119.800 -0.189 0.000 2.311 327 Q HA -0.086 4.255 4.340 0.002 0.000 0.203 327 Q C 1.509 177.656 176.000 0.245 0.000 0.954 327 Q CA 0.711 56.502 55.803 -0.019 0.000 0.885 327 Q CB 0.068 28.653 28.738 -0.256 0.000 0.963 327 Q HN 0.171 nan 8.270 nan 0.000 0.471 328 F N 0.386 120.545 119.950 0.348 0.000 2.126 328 F HA -0.233 4.295 4.527 0.002 0.000 0.299 328 F C 2.366 178.271 175.800 0.175 0.000 1.096 328 F CA 1.354 59.504 58.000 0.250 0.000 1.255 328 F CB -0.732 38.330 39.000 0.104 0.000 0.997 328 F HN 0.182 nan 8.300 nan 0.000 0.479 329 A N -1.098 121.913 122.820 0.318 0.000 1.933 329 A HA -0.223 4.098 4.320 0.002 0.000 0.218 329 A C 2.004 179.646 177.584 0.097 0.000 1.175 329 A CA 1.553 53.672 52.037 0.137 0.000 0.628 329 A CB -1.345 17.666 19.000 0.018 0.000 0.814 329 A HN 0.468 nan 8.150 nan 0.000 0.444 330 Y N -1.553 118.830 120.300 0.139 0.000 2.242 330 Y HA -0.115 4.437 4.550 0.002 0.000 0.291 330 Y C 2.514 178.533 175.900 0.198 0.000 1.137 330 Y CA 1.569 59.784 58.100 0.193 0.000 1.181 330 Y CB -0.346 38.191 38.460 0.128 0.000 0.989 330 Y HN 0.296 nan 8.280 nan 0.000 0.527 331 M N -0.159 119.615 119.600 0.290 0.000 2.086 331 M HA -0.181 4.300 4.480 0.002 0.000 0.261 331 M C 2.271 178.767 176.300 0.326 0.000 1.067 331 M CA 1.744 57.198 55.300 0.257 0.000 1.116 331 M CB -0.283 32.501 32.600 0.308 0.000 1.348 331 M HN 0.240 nan 8.290 nan 0.000 0.407 332 V N -2.884 117.180 119.914 0.249 0.000 2.667 332 V HA -0.120 4.001 4.120 0.002 0.000 0.252 332 V C 1.888 178.054 176.094 0.119 0.000 1.065 332 V CA 1.833 64.236 62.300 0.173 0.000 1.083 332 V CB -0.951 30.945 31.823 0.121 0.000 0.692 332 V HN 0.545 nan 8.190 nan 0.000 0.468 333 E N -0.464 119.786 120.200 0.085 0.000 2.208 333 E HA -0.122 4.229 4.350 0.002 0.000 0.193 333 E C 0.879 177.352 176.600 -0.210 0.000 0.988 333 E CA 1.138 57.472 56.400 -0.111 0.000 0.828 333 E CB -0.008 29.561 29.700 -0.218 0.000 0.763 333 E HN 0.878 nan 8.360 nan 0.000 0.478 334 W N -0.323 121.080 121.300 0.172 0.000 2.764 334 W HA 0.345 5.007 4.660 0.002 0.000 0.427 334 W C 0.870 177.610 176.519 0.368 0.000 0.896 334 W CA 0.281 57.788 57.345 0.270 0.000 2.307 334 W CB 1.090 30.726 29.460 0.294 0.000 1.192 334 W HN 0.150 nan 8.180 nan 0.000 0.731 335 G N -0.721 108.301 108.800 0.370 0.000 2.421 335 G HA2 -0.187 3.774 3.960 0.002 0.000 0.188 335 G HA3 -0.187 3.774 3.960 0.002 0.000 0.188 335 G C 0.308 175.347 174.900 0.232 0.000 1.001 335 G CA -0.746 44.528 45.100 0.289 0.000 0.693 335 G HN 0.017 nan 8.290 nan 0.000 0.479 336 M N 2.815 122.493 119.600 0.130 0.000 2.250 336 M HA 0.392 4.873 4.480 0.002 0.000 0.344 336 M C 1.321 177.692 176.300 0.118 0.000 1.150 336 M CA 0.177 55.494 55.300 0.028 0.000 1.147 336 M CB 0.885 33.479 32.600 -0.010 0.000 1.498 336 M HN 0.410 nan 8.290 nan 0.000 0.461 337 T N -0.591 114.039 114.554 0.126 0.000 2.900 337 T HA 0.143 4.494 4.350 0.002 0.000 0.307 337 T C -2.051 172.700 174.700 0.085 0.000 1.065 337 T CA -1.330 60.826 62.100 0.092 0.000 1.105 337 T CB 0.425 69.341 68.868 0.080 0.000 0.979 337 T HN 0.398 nan 8.240 nan 0.000 0.544 338 P HA -0.121 nan 4.420 nan 0.000 0.217 338 P C 1.633 178.951 177.300 0.030 0.000 1.151 338 P CA 0.535 63.661 63.100 0.042 0.000 0.849 338 P CB -0.062 31.641 31.700 0.005 0.000 0.787 339 L N -0.017 121.222 121.223 0.026 0.000 2.046 339 L HA -0.149 4.192 4.340 0.002 0.000 0.208 339 L C 2.068 178.972 176.870 0.055 0.000 1.077 339 L CA 1.920 56.774 54.840 0.022 0.000 0.747 339 L CB -1.127 40.941 42.059 0.015 0.000 0.896 339 L HN -0.066 nan 8.230 nan 0.000 0.432 340 E N -0.714 119.536 120.200 0.083 0.000 2.150 340 E HA -0.171 4.180 4.350 0.002 0.000 0.193 340 E C 2.157 178.832 176.600 0.126 0.000 0.985 340 E CA 0.932 57.395 56.400 0.106 0.000 0.814 340 E CB -0.214 29.562 29.700 0.127 0.000 0.752 340 E HN 0.660 nan 8.360 nan 0.000 0.466 341 A N 0.873 123.791 122.820 0.164 0.000 1.930 341 A HA -0.137 4.185 4.320 0.002 0.000 0.217 341 A C 2.096 179.889 177.584 0.347 0.000 1.175 341 A CA 0.952 53.164 52.037 0.291 0.000 0.627 341 A CB -0.400 18.836 19.000 0.394 0.000 0.815 341 A HN 0.133 nan 8.150 nan 0.000 0.443 342 I N -0.861 119.820 120.570 0.186 0.000 2.353 342 I HA -0.244 3.927 4.170 0.002 0.000 0.248 342 I C 2.674 178.840 176.117 0.082 0.000 1.119 342 I CA 1.097 62.448 61.300 0.086 0.000 1.417 342 I CB -0.414 37.531 38.000 -0.093 0.000 1.078 342 I HN 0.377 nan 8.210 nan 0.000 0.421 343 Q N 0.811 120.658 119.800 0.077 0.000 2.135 343 Q HA -0.197 4.145 4.340 0.002 0.000 0.204 343 Q C 2.406 178.456 176.000 0.083 0.000 0.981 343 Q CA 1.729 57.571 55.803 0.066 0.000 0.856 343 Q CB -0.271 28.506 28.738 0.065 0.000 0.902 343 Q HN 0.592 nan 8.270 nan 0.000 0.425 344 A N -0.238 122.659 122.820 0.129 0.000 2.125 344 A HA -0.109 4.212 4.320 0.002 0.000 0.219 344 A C 1.966 179.650 177.584 0.167 0.000 1.156 344 A CA 1.521 53.652 52.037 0.157 0.000 0.671 344 A CB -0.151 18.984 19.000 0.224 0.000 0.794 344 A HN 0.229 nan 8.150 nan 0.000 0.459 345 S N -2.029 113.747 115.700 0.127 0.000 2.559 345 S HA 0.121 4.592 4.470 0.002 0.000 0.226 345 S C 1.311 175.942 174.600 0.051 0.000 1.000 345 S CA 0.968 59.223 58.200 0.092 0.000 0.948 345 S CB -0.139 63.033 63.200 -0.046 0.000 0.870 345 S HN 0.771 nan 8.310 nan 0.000 0.497 346 T N -0.003 114.568 114.554 0.028 0.000 3.431 346 T HA 0.248 4.599 4.350 0.002 0.000 0.207 346 T C 1.607 176.308 174.700 0.002 0.000 0.979 346 T CA 0.479 62.588 62.100 0.015 0.000 1.141 346 T CB -0.919 67.959 68.868 0.017 0.000 1.278 346 T HN 0.262 nan 8.240 nan 0.000 0.334 347 I N 0.300 120.880 120.570 0.018 0.000 2.500 347 I HA 0.352 4.523 4.170 0.002 0.000 0.252 347 I C 2.318 178.431 176.117 -0.007 0.000 1.142 347 I CA 0.896 62.211 61.300 0.025 0.000 1.451 347 I CB -0.400 37.624 38.000 0.039 0.000 1.093 347 I HN -0.004 nan 8.210 nan 0.000 0.430 348 K N 1.568 121.961 120.400 -0.011 0.000 2.062 348 K HA -0.054 4.267 4.320 0.002 0.000 0.205 348 K C 2.272 178.804 176.600 -0.113 0.000 1.051 348 K CA 2.162 58.435 56.287 -0.022 0.000 0.941 348 K CB -0.914 31.601 32.500 0.024 0.000 0.719 348 K HN 0.638 nan 8.250 nan 0.000 0.440 349 T N -1.619 112.810 114.554 -0.208 0.000 2.857 349 T HA -0.006 4.345 4.350 0.002 0.000 0.266 349 T C 2.056 176.275 174.700 -0.802 0.000 1.048 349 T CA 1.002 62.745 62.100 -0.595 0.000 1.139 349 T CB -0.453 68.023 68.868 -0.653 0.000 0.874 349 T HN 0.086 nan 8.240 nan 0.000 0.455 350 A N 1.883 124.481 122.820 -0.369 0.000 1.908 350 A HA -0.087 4.234 4.320 0.002 0.000 0.218 350 A C 2.601 180.145 177.584 -0.066 0.000 1.181 350 A CA 2.196 54.139 52.037 -0.157 0.000 0.627 350 A CB -1.499 17.498 19.000 -0.006 0.000 0.818 350 A HN 0.559 nan 8.150 nan 0.000 0.445 351 T N -0.095 114.423 114.554 -0.061 0.000 2.812 351 T HA -0.090 4.261 4.350 0.002 0.000 0.264 351 T C 1.825 176.533 174.700 0.012 0.000 1.042 351 T CA 1.347 63.443 62.100 -0.006 0.000 1.140 351 T CB -0.345 68.525 68.868 0.002 0.000 0.870 351 T HN 0.327 nan 8.240 nan 0.000 0.445 352 L N 0.646 121.850 121.223 -0.033 0.000 2.083 352 L HA 0.005 4.346 4.340 0.002 0.000 0.209 352 L C 1.752 178.771 176.870 0.247 0.000 1.083 352 L CA 1.776 56.651 54.840 0.059 0.000 0.752 352 L CB -0.796 41.273 42.059 0.017 0.000 0.899 352 L HN 0.121 nan 8.230 nan 0.000 0.433 353 F N 0.472 120.452 119.950 0.049 0.000 2.367 353 F HA 0.293 4.821 4.527 0.002 0.000 0.298 353 F C 2.177 177.997 175.800 0.033 0.000 1.094 353 F CA 0.404 58.429 58.000 0.041 0.000 1.409 353 F CB -1.291 37.736 39.000 0.046 0.000 1.064 353 F HN 0.254 nan 8.300 nan 0.000 0.528 354 G N 0.798 109.721 108.800 0.206 0.000 2.132 354 G HA2 -0.291 3.670 3.960 0.002 0.000 0.234 354 G HA3 -0.291 3.670 3.960 0.002 0.000 0.234 354 G C 0.132 175.087 174.900 0.092 0.000 0.989 354 G CA -0.027 45.142 45.100 0.114 0.000 0.676 354 G HN 0.299 nan 8.290 nan 0.000 0.522 355 I N 0.950 121.592 120.570 0.119 0.000 2.315 355 I HA 0.390 4.561 4.170 0.002 0.000 0.291 355 I C 0.670 176.796 176.117 0.015 0.000 1.006 355 I CA -0.644 60.700 61.300 0.073 0.000 1.265 355 I CB 1.296 39.366 38.000 0.117 0.000 1.387 355 I HN 0.117 nan 8.210 nan 0.000 0.475 356 E N 4.510 124.686 120.200 -0.040 0.000 2.374 356 E HA 0.182 4.533 4.350 0.002 0.000 0.260 356 E C -0.103 176.337 176.600 -0.266 0.000 1.101 356 E CA -0.104 56.220 56.400 -0.127 0.000 0.907 356 E CB 0.436 30.065 29.700 -0.117 0.000 1.014 356 E HN 0.535 nan 8.360 nan 0.000 0.427 357 N N 0.242 118.578 118.700 -0.607 0.000 2.747 357 N HA -0.191 4.550 4.740 0.002 0.000 0.249 357 N C -1.119 174.052 175.510 -0.564 0.000 1.107 357 N CA 1.299 53.640 53.050 -1.182 0.000 0.707 357 N CB -1.709 36.328 38.487 -0.751 0.000 1.054 357 N HN 0.437 nan 8.380 nan 0.000 0.555 358 I N -6.813 113.649 120.570 -0.181 0.000 3.108 358 I HA 0.820 4.991 4.170 0.002 0.000 0.312 358 I C 1.455 177.766 176.117 0.323 0.000 1.095 358 I CA -0.457 60.930 61.300 0.144 0.000 1.000 358 I CB 1.837 39.899 38.000 0.103 0.000 1.229 358 I HN 0.006 nan 8.210 nan 0.000 0.454 359 G N 1.362 110.314 108.800 0.254 0.000 2.176 359 G HA2 -0.208 3.753 3.960 0.002 0.000 0.253 359 G HA3 -0.208 3.753 3.960 0.002 0.000 0.253 359 G C -0.064 174.911 174.900 0.126 0.000 0.979 359 G CA 0.117 45.316 45.100 0.165 0.000 0.641 359 G HN 0.789 nan 8.290 nan 0.000 0.530 360 Q N -0.735 119.146 119.800 0.137 0.000 2.372 360 Q HA 0.637 4.978 4.340 0.002 0.000 0.273 360 Q C -0.184 175.724 176.000 -0.152 0.000 1.078 360 Q CA -0.965 54.751 55.803 -0.146 0.000 0.806 360 Q CB 2.096 30.491 28.738 -0.571 0.000 1.332 360 Q HN 0.322 nan 8.270 nan 0.000 0.435 361 I N 2.621 123.121 120.570 -0.117 0.000 2.389 361 I HA 0.196 4.368 4.170 0.002 0.000 0.295 361 I C -0.094 175.873 176.117 -0.249 0.000 1.117 361 I CA 0.457 61.656 61.300 -0.168 0.000 1.317 361 I CB -0.066 37.810 38.000 -0.206 0.000 1.431 361 I HN 0.298 nan 8.210 nan 0.000 0.521 362 K N 4.945 125.177 120.400 -0.280 0.000 2.562 362 K HA 0.326 4.647 4.320 0.002 0.000 0.267 362 K C -0.993 175.560 176.600 -0.078 0.000 0.938 362 K CA -0.780 55.334 56.287 -0.288 0.000 0.840 362 K CB 1.876 33.950 32.500 -0.709 0.000 1.390 362 K HN 0.387 nan 8.250 nan 0.000 0.428 363 E N 0.611 120.799 120.200 -0.019 0.000 2.351 363 E HA 0.149 4.500 4.350 0.002 0.000 0.266 363 E C 0.578 177.266 176.600 0.146 0.000 1.031 363 E CA 1.179 57.609 56.400 0.049 0.000 0.911 363 E CB 0.633 30.350 29.700 0.030 0.000 0.986 363 E HN 0.862 nan 8.360 nan 0.000 0.446 364 G N 3.535 112.426 108.800 0.152 0.000 2.234 364 G HA2 -0.295 3.666 3.960 0.002 0.000 0.235 364 G HA3 -0.295 3.666 3.960 0.002 0.000 0.235 364 G C 0.114 175.134 174.900 0.200 0.000 0.997 364 G CA -0.528 44.667 45.100 0.158 0.000 0.623 364 G HN 0.505 nan 8.290 nan 0.000 0.514 365 F N 1.721 121.676 119.950 0.009 0.000 2.440 365 F HA 0.425 4.953 4.527 0.002 0.000 0.323 365 F C 0.992 176.801 175.800 0.016 0.000 1.192 365 F CA -0.415 57.593 58.000 0.013 0.000 1.252 365 F CB 0.468 39.473 39.000 0.009 0.000 1.214 365 F HN -0.053 nan 8.300 nan 0.000 0.578 366 D N 0.849 121.328 120.400 0.133 0.000 2.399 366 D HA 0.188 4.829 4.640 0.002 0.000 0.241 366 D C -0.126 176.246 176.300 0.119 0.000 1.133 366 D CA 0.110 54.167 54.000 0.094 0.000 0.890 366 D CB 1.068 41.902 40.800 0.057 0.000 1.201 366 D HN 0.508 nan 8.370 nan 0.000 0.432 367 A N 2.498 125.372 122.820 0.091 0.000 3.077 367 A HA 0.102 4.423 4.320 0.002 0.000 0.255 367 A C -0.471 177.152 177.584 0.066 0.000 1.728 367 A CA -0.393 51.691 52.037 0.079 0.000 1.383 367 A CB -0.328 18.719 19.000 0.079 0.000 1.097 367 A HN 0.243 nan 8.150 nan 0.000 0.634 368 D N 1.280 121.723 120.400 0.071 0.000 2.467 368 D HA 0.451 5.092 4.640 0.002 0.000 0.220 368 D C -0.442 175.879 176.300 0.035 0.000 1.103 368 D CA 0.470 54.500 54.000 0.051 0.000 0.886 368 D CB 0.868 41.707 40.800 0.065 0.000 1.025 368 D HN 0.386 nan 8.370 nan 0.000 0.514 369 I N 1.480 122.058 120.570 0.013 0.000 2.533 369 I HA 0.284 4.456 4.170 0.002 0.000 0.290 369 I C -0.566 175.563 176.117 0.020 0.000 1.056 369 I CA -1.015 60.312 61.300 0.045 0.000 1.057 369 I CB 2.597 40.667 38.000 0.117 0.000 1.240 369 I HN -0.129 nan 8.210 nan 0.000 0.423 370 V N 4.616 124.558 119.914 0.048 0.000 2.448 370 V HA 0.664 4.785 4.120 0.002 0.000 0.295 370 V C 0.359 176.547 176.094 0.156 0.000 1.025 370 V CA -0.446 61.883 62.300 0.048 0.000 0.859 370 V CB 1.796 33.584 31.823 -0.058 0.000 0.988 370 V HN 0.879 nan 8.190 nan 0.000 0.431 371 G N 2.809 111.786 108.800 0.295 0.000 2.379 371 G HA2 0.644 4.605 3.960 0.002 0.000 0.327 371 G HA3 0.644 4.605 3.960 0.002 0.000 0.327 371 G C -1.438 173.523 174.900 0.102 0.000 1.145 371 G CA -0.505 44.710 45.100 0.192 0.000 0.905 371 G HN 0.611 nan 8.290 nan 0.000 0.466 372 V N 3.169 123.101 119.914 0.030 0.000 3.007 372 V HA 0.377 4.498 4.120 0.002 0.000 0.311 372 V C 1.162 177.250 176.094 -0.011 0.000 1.120 372 V CA -0.766 61.535 62.300 0.001 0.000 0.980 372 V CB 1.999 33.799 31.823 -0.038 0.000 1.033 372 V HN 0.770 nan 8.190 nan 0.000 0.429 373 I N 1.724 122.288 120.570 -0.010 0.000 2.133 373 I HA 0.097 4.268 4.170 0.002 0.000 0.238 373 I C 0.960 177.064 176.117 -0.021 0.000 1.074 373 I CA 0.967 62.260 61.300 -0.011 0.000 1.342 373 I CB -0.293 37.705 38.000 -0.003 0.000 1.053 373 I HN 0.613 nan 8.210 nan 0.000 0.404 374 E N 1.430 121.614 120.200 -0.026 0.000 2.330 374 E HA 0.201 4.552 4.350 0.002 0.000 0.256 374 E C -0.260 176.314 176.600 -0.042 0.000 1.146 374 E CA -0.800 55.581 56.400 -0.032 0.000 0.945 374 E CB 0.403 30.085 29.700 -0.030 0.000 1.182 374 E HN 0.249 nan 8.360 nan 0.000 0.480 375 N N 1.787 120.461 118.700 -0.044 0.000 2.430 375 N HA 0.043 4.784 4.740 0.002 0.000 0.265 375 N C -1.833 173.638 175.510 -0.065 0.000 1.100 375 N CA -1.422 51.596 53.050 -0.053 0.000 0.961 375 N CB 0.941 39.399 38.487 -0.048 0.000 1.075 375 N HN 0.208 nan 8.380 nan 0.000 0.478 376 P HA -0.044 nan 4.420 nan 0.000 0.229 376 P C 1.230 178.470 177.300 -0.099 0.000 1.160 376 P CA 0.388 63.416 63.100 -0.119 0.000 0.777 376 P CB 0.470 32.067 31.700 -0.171 0.000 0.814 377 L N -0.731 120.448 121.223 -0.074 0.000 2.418 377 L HA 0.144 4.485 4.340 0.002 0.000 0.218 377 L C 2.449 179.296 176.870 -0.038 0.000 1.125 377 L CA 1.073 55.882 54.840 -0.052 0.000 0.835 377 L CB -1.139 40.891 42.059 -0.047 0.000 0.953 377 L HN -0.054 nan 8.230 nan 0.000 0.454 378 A N -1.402 121.393 122.820 -0.041 0.000 1.993 378 A HA 0.159 4.480 4.320 0.002 0.000 0.207 378 A C 0.783 178.348 177.584 -0.031 0.000 1.224 378 A CA 0.295 52.313 52.037 -0.032 0.000 0.749 378 A CB -0.014 18.967 19.000 -0.032 0.000 0.884 378 A HN 0.354 nan 8.150 nan 0.000 0.467 379 N N -0.806 117.871 118.700 -0.038 0.000 2.549 379 N HA 0.336 5.077 4.740 0.002 0.000 0.281 379 N C -0.175 175.303 175.510 -0.053 0.000 1.084 379 N CA -0.410 52.619 53.050 -0.036 0.000 0.862 379 N CB 1.011 39.480 38.487 -0.029 0.000 1.333 379 N HN 0.128 nan 8.380 nan 0.000 0.523 380 I N 2.548 123.089 120.570 -0.049 0.000 2.830 380 I HA 0.020 4.191 4.170 0.002 0.000 0.263 380 I C 1.588 177.660 176.117 -0.074 0.000 1.230 380 I CA 0.645 61.892 61.300 -0.089 0.000 1.480 380 I CB 0.196 38.166 38.000 -0.049 0.000 1.095 380 I HN 0.474 nan 8.210 nan 0.000 0.455 381 R N -0.121 120.367 120.500 -0.021 0.000 2.339 381 R HA -0.072 4.270 4.340 0.002 0.000 0.199 381 R C 1.879 178.175 176.300 -0.007 0.000 1.018 381 R CA 1.411 57.515 56.100 0.007 0.000 1.036 381 R CB -0.442 29.864 30.300 0.011 0.000 0.899 381 R HN 0.514 nan 8.270 nan 0.000 0.473 382 T N -0.990 113.541 114.554 -0.038 0.000 2.995 382 T HA -0.007 4.344 4.350 0.002 0.000 0.269 382 T C 1.870 176.542 174.700 -0.046 0.000 1.091 382 T CA 0.496 62.574 62.100 -0.036 0.000 1.128 382 T CB -0.120 68.720 68.868 -0.047 0.000 0.891 382 T HN 0.163 nan 8.240 nan 0.000 0.492 383 L N 0.911 122.074 121.223 -0.099 0.000 2.353 383 L HA -0.039 4.302 4.340 0.002 0.000 0.220 383 L C 2.527 179.419 176.870 0.037 0.000 1.133 383 L CA 1.242 56.009 54.840 -0.121 0.000 0.798 383 L CB -0.720 41.109 42.059 -0.385 0.000 0.922 383 L HN 0.408 nan 8.230 nan 0.000 0.445 384 E N 0.192 120.436 120.200 0.073 0.000 2.478 384 E HA -0.083 4.268 4.350 0.002 0.000 0.198 384 E C 0.206 176.857 176.600 0.086 0.000 1.046 384 E CA 0.454 56.919 56.400 0.107 0.000 0.870 384 E CB 0.160 29.908 29.700 0.080 0.000 0.818 384 E HN 0.456 nan 8.360 nan 0.000 0.527 385 E N 0.940 121.174 120.200 0.056 0.000 3.284 385 E HA 0.092 4.443 4.350 0.002 0.000 0.277 385 E C -0.955 175.669 176.600 0.039 0.000 1.218 385 E CA -0.298 56.133 56.400 0.052 0.000 0.925 385 E CB 1.399 31.123 29.700 0.041 0.000 1.409 385 E HN 0.003 nan 8.360 nan 0.000 0.388 386 V N -1.280 118.662 119.914 0.046 0.000 2.834 386 V HA 0.660 4.781 4.120 0.002 0.000 0.301 386 V C 0.798 176.926 176.094 0.057 0.000 1.066 386 V CA 0.302 62.624 62.300 0.036 0.000 1.052 386 V CB 1.607 33.441 31.823 0.018 0.000 1.021 386 V HN 0.439 nan 8.190 nan 0.000 0.480 387 A N 2.814 125.681 122.820 0.078 0.000 2.259 387 A HA 0.576 4.897 4.320 0.002 0.000 0.213 387 A C 0.251 177.948 177.584 0.188 0.000 1.209 387 A CA 0.174 52.274 52.037 0.105 0.000 0.910 387 A CB 0.128 19.177 19.000 0.082 0.000 0.946 387 A HN 1.124 nan 8.150 nan 0.000 0.497 388 F N 0.079 120.025 119.950 -0.007 0.000 2.573 388 F HA 0.581 5.110 4.527 0.002 0.000 0.316 388 F C -1.522 174.276 175.800 -0.003 0.000 1.148 388 F CA -1.150 56.843 58.000 -0.012 0.000 0.940 388 F CB 2.013 40.995 39.000 -0.030 0.000 1.214 388 F HN -0.185 nan 8.300 nan 0.000 0.448 389 V N 7.714 127.296 119.914 -0.553 0.000 2.443 389 V HA 0.448 4.569 4.120 0.002 0.000 0.293 389 V C -0.393 175.323 176.094 -0.629 0.000 1.021 389 V CA -0.577 61.456 62.300 -0.446 0.000 0.848 389 V CB 1.583 33.324 31.823 -0.137 0.000 0.998 389 V HN 0.887 nan 8.190 nan 0.000 0.424 390 M N 5.081 124.328 119.600 -0.588 0.000 2.294 390 M HA 0.587 5.068 4.480 0.002 0.000 0.335 390 M C -0.858 175.411 176.300 -0.053 0.000 1.079 390 M CA -0.456 54.650 55.300 -0.324 0.000 0.982 390 M CB 1.516 33.933 32.600 -0.305 0.000 1.651 390 M HN 0.611 nan 8.290 nan 0.000 0.437 391 K N 3.952 124.419 120.400 0.110 0.000 2.471 391 K HA 0.252 4.573 4.320 0.002 0.000 0.252 391 K C -0.829 175.868 176.600 0.162 0.000 0.938 391 K CA -0.104 56.267 56.287 0.139 0.000 0.796 391 K CB 1.205 33.782 32.500 0.129 0.000 1.161 391 K HN 0.897 nan 8.250 nan 0.000 0.425 392 E N 2.194 122.456 120.200 0.104 0.000 2.360 392 E HA -0.293 4.058 4.350 0.002 0.000 0.238 392 E C 0.537 177.192 176.600 0.092 0.000 1.186 392 E CA 0.821 57.278 56.400 0.095 0.000 0.719 392 E CB -1.339 28.419 29.700 0.097 0.000 1.236 392 E HN 1.174 nan 8.360 nan 0.000 0.386 393 G N -0.394 108.454 108.800 0.080 0.000 2.253 393 G HA2 -0.365 3.596 3.960 0.002 0.000 0.251 393 G HA3 -0.365 3.596 3.960 0.002 0.000 0.251 393 G C 0.255 175.187 174.900 0.054 0.000 0.998 393 G CA 0.602 45.761 45.100 0.098 0.000 0.621 393 G HN 0.244 nan 8.290 nan 0.000 0.524 394 K N 0.536 120.931 120.400 -0.008 0.000 2.183 394 K HA 0.601 4.922 4.320 0.002 0.000 0.274 394 K C -0.046 176.332 176.600 -0.369 0.000 1.009 394 K CA -0.508 55.676 56.287 -0.172 0.000 0.888 394 K CB 2.832 35.185 32.500 -0.245 0.000 1.078 394 K HN 0.269 nan 8.250 nan 0.000 0.459 395 V N 4.928 124.582 119.914 -0.434 0.000 2.461 395 V HA 0.117 4.238 4.120 0.002 0.000 0.275 395 V C -0.554 175.260 176.094 -0.468 0.000 1.047 395 V CA 0.341 62.388 62.300 -0.422 0.000 0.955 395 V CB 0.187 31.819 31.823 -0.318 0.000 0.988 395 V HN 0.765 nan 8.190 nan 0.000 0.471 396 Y N 4.459 124.646 120.300 -0.188 0.000 2.483 396 Y HA 0.456 5.007 4.550 0.002 0.000 0.258 396 Y C 1.063 176.910 175.900 -0.089 0.000 1.083 396 Y CA -0.081 57.956 58.100 -0.106 0.000 1.283 396 Y CB 0.646 39.054 38.460 -0.087 0.000 1.178 396 Y HN 0.494 nan 8.280 nan 0.000 0.515 397 K N 0.824 121.218 120.400 -0.011 0.000 2.513 397 K HA 0.517 4.838 4.320 0.002 0.000 0.251 397 K C -0.963 175.660 176.600 0.039 0.000 0.939 397 K CA -0.552 55.742 56.287 0.011 0.000 0.793 397 K CB 1.900 34.410 32.500 0.016 0.000 1.241 397 K HN -0.028 nan 8.250 nan 0.000 0.431 398 R N 0.000 120.553 120.500 0.088 0.000 2.786 398 R HA 0.000 4.341 4.340 0.002 0.000 0.208 398 R CA 0.000 56.184 56.100 0.139 0.000 0.921 398 R CB 0.000 30.384 30.300 0.139 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535