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 3e1y_1_B DATA FIRST_RESID 7 DATA SEQUENCE AADRNVEIWK IKKLIKSLEA ARGNGTSMIS LIIPPKDQIS RVAKMLADEF DATA SEQUENCE GTASNIKSRV NRLSVLGAIT SVQQRLKLYN KVPPNGLVVY CGTIVTEEGK DATA SEQUENCE EKKVNIDFEP FKPINTSLYL CDNKFHTEAL TALLSDDSKF GFIVIDGSGA DATA SEQUENCE LFGTLQGNTR EVLHKFTVDL PKKHGRGGQS ALRFARLRME KRHNYVRKVA DATA SEQUENCE ETAVQLFISG DKVNVAGLVL AGSADFKTEL SQSDMFDQRL QSKVLKLVDI DATA SEQUENCE SYGGENGFNQ AIELSTEVLS NVKFIQEKKL IGRYFDEISQ DTGKYCFGVE DATA SEQUENCE DTLKALEMGA VEILIVYENL DIMRXXXXXX XXXXXXXLYL TPEQXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXMPLLE WFANNYKKFG ATLEIVTDKS QEGSQFVKGF DATA SEQUENCE GGIGGILRYR VDFQ 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.622 177.584 0.064 0.000 1.274 7 A CA 0.000 52.074 52.037 0.062 0.000 0.836 7 A CB 0.000 19.030 19.000 0.050 0.000 0.831 8 A N 0.416 123.273 122.820 0.060 0.000 2.139 8 A HA -0.107 4.213 4.320 -0.000 0.000 0.221 8 A C 1.277 178.924 177.584 0.104 0.000 1.159 8 A CA 2.286 54.357 52.037 0.058 0.000 0.662 8 A CB -0.617 18.413 19.000 0.050 0.000 0.796 8 A HN 0.463 nan 8.150 nan 0.000 0.463 9 D N -1.723 118.758 120.400 0.135 0.000 2.323 9 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 9 D C 1.986 178.368 176.300 0.137 0.000 0.973 9 D CA 0.620 54.732 54.000 0.186 0.000 0.874 9 D CB 0.014 40.900 40.800 0.143 0.000 0.930 9 D HN 0.479 nan 8.370 nan 0.000 0.521 10 R N -0.009 120.548 120.500 0.095 0.000 2.189 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 10 R C 1.539 177.821 176.300 -0.030 0.000 1.012 10 R CA 0.303 56.438 56.100 0.059 0.000 1.015 10 R CB 0.236 30.606 30.300 0.116 0.000 0.938 10 R HN -0.024 nan 8.270 nan 0.000 0.472 11 N N 0.408 119.109 118.700 0.002 0.000 2.037 11 N HA -0.200 4.540 4.740 -0.000 0.000 0.196 11 N C 1.731 177.242 175.510 0.002 0.000 1.034 11 N CA 1.730 54.769 53.050 -0.019 0.000 0.861 11 N CB -0.613 37.867 38.487 -0.011 0.000 1.039 11 N HN 0.018 nan 8.380 nan 0.000 0.427 12 V N 2.153 122.097 119.914 0.050 0.000 2.324 12 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 12 V C 2.297 178.462 176.094 0.118 0.000 1.060 12 V CA 1.599 63.980 62.300 0.136 0.000 1.042 12 V CB -0.459 31.483 31.823 0.198 0.000 0.650 12 V HN 0.249 nan 8.190 nan 0.000 0.450 13 E N 0.013 120.219 120.200 0.011 0.000 2.065 13 E HA -0.245 4.105 4.350 -0.000 0.000 0.201 13 E C 2.101 178.546 176.600 -0.258 0.000 1.016 13 E CA 1.837 58.173 56.400 -0.106 0.000 0.818 13 E CB -0.437 29.163 29.700 -0.167 0.000 0.749 13 E HN 0.602 nan 8.360 nan 0.000 0.453 14 I N 0.405 120.771 120.570 -0.341 0.000 2.315 14 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 14 I C 2.562 178.606 176.117 -0.122 0.000 1.117 14 I CA 0.877 61.968 61.300 -0.349 0.000 1.404 14 I CB -0.427 37.389 38.000 -0.307 0.000 1.071 14 I HN 0.291 nan 8.210 nan 0.000 0.419 15 W N 3.076 124.282 121.300 -0.155 0.000 2.333 15 W HA -0.277 4.383 4.660 -0.000 0.000 0.316 15 W C 2.319 178.780 176.519 -0.096 0.000 1.215 15 W CA 1.526 58.808 57.345 -0.105 0.000 1.278 15 W CB -0.385 29.027 29.460 -0.081 0.000 1.154 15 W HN 0.038 nan 8.180 nan 0.000 0.486 16 K N 0.232 120.342 120.400 -0.484 0.000 2.001 16 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 16 K C 2.076 178.358 176.600 -0.529 0.000 1.050 16 K CA 2.607 58.530 56.287 -0.605 0.000 0.934 16 K CB -0.517 31.833 32.500 -0.248 0.000 0.718 16 K HN 0.094 nan 8.250 nan 0.000 0.443 17 I N 1.398 121.762 120.570 -0.342 0.000 2.127 17 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 17 I C 2.256 178.228 176.117 -0.242 0.000 1.075 17 I CA 1.511 62.666 61.300 -0.243 0.000 1.334 17 I CB -0.920 37.032 38.000 -0.079 0.000 1.040 17 I HN 0.286 nan 8.210 nan 0.000 0.405 18 K N 0.874 121.136 120.400 -0.230 0.000 2.032 18 K HA -0.306 4.014 4.320 -0.000 0.000 0.218 18 K C 2.106 178.540 176.600 -0.278 0.000 1.054 18 K CA 2.243 58.423 56.287 -0.178 0.000 0.941 18 K CB -0.276 32.176 32.500 -0.080 0.000 0.720 18 K HN 0.081 nan 8.250 nan 0.000 0.449 19 K N 1.330 121.388 120.400 -0.570 0.000 1.988 19 K HA -0.216 4.104 4.320 -0.000 0.000 0.221 19 K C 2.041 178.431 176.600 -0.351 0.000 1.053 19 K CA 1.669 57.588 56.287 -0.613 0.000 0.959 19 K CB -0.906 30.942 32.500 -1.087 0.000 0.728 19 K HN 0.075 nan 8.250 nan 0.000 0.447 20 L N 0.900 121.912 121.223 -0.352 0.000 1.987 20 L HA -0.265 4.075 4.340 -0.000 0.000 0.230 20 L C 2.296 179.062 176.870 -0.174 0.000 1.089 20 L CA 2.332 57.025 54.840 -0.244 0.000 0.802 20 L CB -0.637 41.269 42.059 -0.254 0.000 0.905 20 L HN 0.480 nan 8.230 nan 0.000 0.441 21 I N -0.911 119.576 120.570 -0.138 0.000 2.147 21 I HA -0.435 3.735 4.170 -0.000 0.000 0.245 21 I C 2.612 178.687 176.117 -0.071 0.000 1.059 21 I CA 1.853 63.108 61.300 -0.074 0.000 1.320 21 I CB -0.558 37.421 38.000 -0.034 0.000 1.021 21 I HN 0.405 nan 8.210 nan 0.000 0.415 22 K N 1.149 121.500 120.400 -0.083 0.000 2.005 22 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 22 K C 1.846 178.410 176.600 -0.059 0.000 1.044 22 K CA 1.870 58.123 56.287 -0.056 0.000 0.942 22 K CB -0.373 32.100 32.500 -0.044 0.000 0.727 22 K HN 0.370 nan 8.250 nan 0.000 0.439 23 S N 1.140 116.791 115.700 -0.082 0.000 2.954 23 S HA 0.057 4.527 4.470 -0.000 0.000 0.234 23 S C 1.496 176.065 174.600 -0.052 0.000 0.978 23 S CA 0.130 58.294 58.200 -0.061 0.000 1.045 23 S CB -0.434 62.725 63.200 -0.068 0.000 0.807 23 S HN 0.251 nan 8.310 nan 0.000 0.508 24 L N -0.052 121.138 121.223 -0.055 0.000 2.749 24 L HA 0.222 4.562 4.340 -0.000 0.000 0.242 24 L C 1.930 178.795 176.870 -0.008 0.000 1.103 24 L CA 0.089 54.923 54.840 -0.010 0.000 0.906 24 L CB 0.068 42.068 42.059 -0.098 0.000 1.228 24 L HN 0.230 nan 8.230 nan 0.000 0.517 25 E N 0.980 121.158 120.200 -0.036 0.000 2.152 25 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 25 E C 2.102 178.673 176.600 -0.048 0.000 0.983 25 E CA 1.172 57.545 56.400 -0.046 0.000 0.818 25 E CB -0.030 29.651 29.700 -0.032 0.000 0.758 25 E HN 0.376 nan 8.360 nan 0.000 0.467 26 A N 1.459 124.259 122.820 -0.033 0.000 2.121 26 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 26 A C 1.432 178.995 177.584 -0.035 0.000 1.154 26 A CA 0.865 52.885 52.037 -0.028 0.000 0.679 26 A CB -0.163 18.828 19.000 -0.016 0.000 0.795 26 A HN 0.180 nan 8.150 nan 0.000 0.458 27 A N -0.191 122.605 122.820 -0.040 0.000 2.290 27 A HA 0.717 5.036 4.320 -0.000 0.000 0.310 27 A C 0.287 177.771 177.584 -0.167 0.000 1.202 27 A CA -0.512 51.486 52.037 -0.066 0.000 0.837 27 A CB 0.322 19.333 19.000 0.017 0.000 1.139 27 A HN 0.357 nan 8.150 nan 0.000 0.509 28 R N 2.050 122.451 120.500 -0.164 0.000 2.912 28 R HA 0.372 4.711 4.340 -0.000 0.000 0.278 28 R C -0.020 176.184 176.300 -0.160 0.000 1.533 28 R CA -0.043 55.937 56.100 -0.198 0.000 1.061 28 R CB 1.402 31.617 30.300 -0.142 0.000 1.313 28 R HN 0.995 nan 8.270 nan 0.000 0.443 29 G N 1.742 110.423 108.800 -0.198 0.000 2.502 29 G HA2 0.267 4.227 3.960 -0.000 0.000 0.305 29 G HA3 0.267 4.227 3.960 -0.000 0.000 0.305 29 G C -0.470 174.364 174.900 -0.111 0.000 1.190 29 G CA -0.601 44.421 45.100 -0.131 0.000 0.933 29 G HN 0.508 nan 8.290 nan 0.000 0.503 30 N N -0.822 117.834 118.700 -0.073 0.000 2.476 30 N HA 0.568 5.308 4.740 -0.000 0.000 0.275 30 N C 0.689 176.169 175.510 -0.051 0.000 1.190 30 N CA 0.769 53.785 53.050 -0.057 0.000 0.977 30 N CB 1.046 39.508 38.487 -0.040 0.000 1.200 30 N HN 1.033 nan 8.380 nan 0.000 0.515 31 G N -0.430 108.345 108.800 -0.043 0.000 2.939 31 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.278 31 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.278 31 G C -0.138 174.736 174.900 -0.043 0.000 1.487 31 G CA -0.068 45.010 45.100 -0.036 0.000 0.935 31 G HN 0.843 nan 8.290 nan 0.000 0.553 32 T N -2.214 112.319 114.554 -0.035 0.000 3.781 32 T HA 0.527 4.877 4.350 -0.000 0.000 0.286 32 T C 0.681 175.364 174.700 -0.028 0.000 1.277 32 T CA 0.518 62.597 62.100 -0.035 0.000 1.136 32 T CB 0.889 69.741 68.868 -0.027 0.000 1.202 32 T HN 1.403 nan 8.240 nan 0.000 0.884 33 S N 3.221 118.900 115.700 -0.035 0.000 2.617 33 S HA 0.417 4.887 4.470 -0.000 0.000 0.237 33 S C -0.291 174.309 174.600 0.000 0.000 1.142 33 S CA -0.748 57.447 58.200 -0.008 0.000 1.167 33 S CB -0.202 62.996 63.200 -0.004 0.000 1.068 33 S HN 0.665 nan 8.310 nan 0.000 0.470 34 M N 3.192 122.785 119.600 -0.013 0.000 1.988 34 M HA 0.403 4.883 4.480 -0.000 0.000 0.243 34 M C -0.998 175.389 176.300 0.145 0.000 0.897 34 M CA -0.075 55.226 55.300 0.001 0.000 0.935 34 M CB 1.105 33.501 32.600 -0.340 0.000 1.956 34 M HN 0.239 nan 8.290 nan 0.000 0.389 35 I N 1.020 121.735 120.570 0.241 0.000 2.428 35 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 35 I C 0.311 176.606 176.117 0.298 0.000 1.019 35 I CA -0.230 61.167 61.300 0.161 0.000 1.351 35 I CB 1.053 39.127 38.000 0.122 0.000 1.412 35 I HN 0.435 nan 8.210 nan 0.000 0.513 36 S N 6.746 122.573 115.700 0.212 0.000 2.454 36 S HA 0.671 5.141 4.470 -0.000 0.000 0.306 36 S C -0.661 173.951 174.600 0.019 0.000 1.100 36 S CA -0.568 57.769 58.200 0.228 0.000 1.087 36 S CB 1.921 65.366 63.200 0.409 0.000 1.019 36 S HN 0.422 nan 8.310 nan 0.000 0.480 37 L N 3.688 124.817 121.223 -0.157 0.000 2.409 37 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 37 L C -1.570 175.159 176.870 -0.235 0.000 0.980 37 L CA -0.457 54.320 54.840 -0.105 0.000 0.826 37 L CB 1.252 43.281 42.059 -0.050 0.000 1.268 37 L HN 0.733 nan 8.230 nan 0.000 0.407 38 I N 6.313 126.798 120.570 -0.140 0.000 2.476 38 I HA 0.406 4.576 4.170 -0.000 0.000 0.281 38 I C -0.768 175.272 176.117 -0.128 0.000 1.040 38 I CA -0.156 61.041 61.300 -0.170 0.000 1.094 38 I CB 1.394 39.327 38.000 -0.111 0.000 1.219 38 I HN 0.464 nan 8.210 nan 0.000 0.450 39 I N 8.956 129.424 120.570 -0.170 0.000 2.306 39 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 39 I C -2.107 173.931 176.117 -0.131 0.000 1.036 39 I CA -1.891 59.326 61.300 -0.139 0.000 1.221 39 I CB 0.612 38.512 38.000 -0.166 0.000 1.385 39 I HN 0.211 nan 8.210 nan 0.000 0.472 40 P HA 0.171 nan 4.420 nan 0.000 0.270 40 P C -2.546 174.709 177.300 -0.076 0.000 1.223 40 P CA -1.295 61.758 63.100 -0.079 0.000 0.785 40 P CB -0.155 31.511 31.700 -0.056 0.000 0.923 41 P HA 0.006 nan 4.420 nan 0.000 0.274 41 P C 0.409 177.683 177.300 -0.043 0.000 1.246 41 P CA 0.098 63.165 63.100 -0.056 0.000 0.795 41 P CB 0.361 32.032 31.700 -0.048 0.000 1.006 42 K N -1.724 118.655 120.400 -0.036 0.000 3.553 42 K HA -0.216 4.104 4.320 -0.000 0.000 0.303 42 K C -0.293 176.288 176.600 -0.032 0.000 1.327 42 K CA 1.279 57.548 56.287 -0.029 0.000 0.983 42 K CB -2.182 30.303 32.500 -0.024 0.000 1.275 42 K HN 0.427 nan 8.250 nan 0.000 0.453 43 D N 0.805 121.180 120.400 -0.041 0.000 2.478 43 D HA 0.294 4.934 4.640 -0.000 0.000 0.269 43 D C -0.678 175.595 176.300 -0.044 0.000 1.232 43 D CA -0.009 53.965 54.000 -0.044 0.000 1.059 43 D CB 0.839 41.607 40.800 -0.055 0.000 1.104 43 D HN 0.319 nan 8.370 nan 0.000 0.566 44 Q N 0.592 120.364 119.800 -0.046 0.000 2.275 44 Q HA 0.289 4.628 4.340 -0.000 0.000 0.266 44 Q C 0.760 176.731 176.000 -0.049 0.000 1.002 44 Q CA -0.395 55.383 55.803 -0.041 0.000 0.761 44 Q CB 2.146 30.865 28.738 -0.032 0.000 1.255 44 Q HN 0.499 nan 8.270 nan 0.000 0.446 45 I N 0.936 121.476 120.570 -0.050 0.000 2.068 45 I HA -0.425 3.745 4.170 -0.000 0.000 0.238 45 I C 2.398 178.486 176.117 -0.049 0.000 1.046 45 I CA 2.300 63.566 61.300 -0.058 0.000 1.306 45 I CB -0.329 37.646 38.000 -0.042 0.000 1.023 45 I HN 0.700 nan 8.210 nan 0.000 0.399 46 S N 0.951 116.630 115.700 -0.034 0.000 2.400 46 S HA -0.338 4.132 4.470 -0.000 0.000 0.234 46 S C 2.126 176.701 174.600 -0.042 0.000 1.049 46 S CA 1.820 60.001 58.200 -0.033 0.000 1.039 46 S CB -0.689 62.496 63.200 -0.025 0.000 0.856 46 S HN 0.443 nan 8.310 nan 0.000 0.465 47 R N 0.854 121.328 120.500 -0.044 0.000 2.070 47 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 47 R C 2.265 178.525 176.300 -0.067 0.000 1.138 47 R CA 1.927 57.997 56.100 -0.050 0.000 0.936 47 R CB -0.848 29.424 30.300 -0.046 0.000 0.839 47 R HN 0.419 nan 8.270 nan 0.000 0.429 48 V N 1.545 121.413 119.914 -0.075 0.000 2.231 48 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 48 V C 2.594 178.625 176.094 -0.106 0.000 1.054 48 V CA 2.172 64.412 62.300 -0.099 0.000 1.015 48 V CB -1.020 30.743 31.823 -0.099 0.000 0.638 48 V HN 0.606 nan 8.190 nan 0.000 0.444 49 A N -0.836 121.936 122.820 -0.080 0.000 2.024 49 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 49 A C 2.336 179.878 177.584 -0.069 0.000 1.164 49 A CA 2.021 54.017 52.037 -0.068 0.000 0.643 49 A CB -0.490 18.481 19.000 -0.048 0.000 0.806 49 A HN 0.416 nan 8.150 nan 0.000 0.451 50 K N -0.429 119.931 120.400 -0.067 0.000 2.025 50 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 50 K C 2.001 178.557 176.600 -0.073 0.000 1.049 50 K CA 1.594 57.845 56.287 -0.060 0.000 0.933 50 K CB -0.400 32.070 32.500 -0.050 0.000 0.714 50 K HN 0.565 nan 8.250 nan 0.000 0.438 51 M N 1.046 120.585 119.600 -0.102 0.000 2.446 51 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 51 M C 1.388 177.580 176.300 -0.181 0.000 1.066 51 M CA 1.215 56.433 55.300 -0.137 0.000 1.087 51 M CB -0.156 32.340 32.600 -0.173 0.000 1.406 51 M HN 0.084 nan 8.290 nan 0.000 0.459 52 L N -0.135 120.990 121.223 -0.163 0.000 2.341 52 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 52 L C 2.560 179.432 176.870 0.002 0.000 1.115 52 L CA 0.743 55.509 54.840 -0.123 0.000 0.820 52 L CB -0.844 41.166 42.059 -0.081 0.000 0.944 52 L HN 0.361 nan 8.230 nan 0.000 0.452 53 A N -0.554 122.257 122.820 -0.014 0.000 1.975 53 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 53 A C 1.880 179.499 177.584 0.058 0.000 1.170 53 A CA 0.878 52.928 52.037 0.021 0.000 0.656 53 A CB -0.206 18.774 19.000 -0.033 0.000 0.821 53 A HN 0.266 nan 8.150 nan 0.000 0.449 54 D N -0.242 120.164 120.400 0.009 0.000 2.178 54 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 54 D C 1.692 178.014 176.300 0.036 0.000 0.980 54 D CA 0.979 54.987 54.000 0.013 0.000 0.842 54 D CB 0.040 40.828 40.800 -0.021 0.000 0.948 54 D HN 0.397 nan 8.370 nan 0.000 0.472 55 E N 0.049 120.267 120.200 0.030 0.000 2.060 55 E HA -0.071 4.279 4.350 -0.000 0.000 0.189 55 E C 1.950 178.626 176.600 0.126 0.000 0.974 55 E CA 0.034 56.474 56.400 0.066 0.000 0.808 55 E CB -0.446 29.270 29.700 0.027 0.000 0.768 55 E HN 0.273 nan 8.360 nan 0.000 0.453 56 F N 1.465 121.426 119.950 0.018 0.000 2.154 56 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 56 F C 2.121 177.933 175.800 0.020 0.000 1.087 56 F CA 1.813 59.829 58.000 0.027 0.000 1.274 56 F CB -0.265 38.745 39.000 0.016 0.000 1.009 56 F HN 0.064 nan 8.300 nan 0.000 0.485 57 G N -1.183 107.767 108.800 0.251 0.000 2.422 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 57 G C 1.571 176.514 174.900 0.071 0.000 1.146 57 G CA 1.492 46.688 45.100 0.160 0.000 0.769 57 G HN 0.473 nan 8.290 nan 0.000 0.547 58 T N -1.793 112.787 114.554 0.042 0.000 3.033 58 T HA 0.399 4.749 4.350 -0.000 0.000 0.248 58 T C 2.328 177.019 174.700 -0.015 0.000 1.040 58 T CA 0.993 63.103 62.100 0.017 0.000 1.133 58 T CB -0.077 68.806 68.868 0.025 0.000 0.895 58 T HN 0.283 nan 8.240 nan 0.000 0.465 59 A N 1.172 123.968 122.820 -0.040 0.000 2.258 59 A HA 0.329 4.649 4.320 -0.000 0.000 0.206 59 A C 2.240 179.728 177.584 -0.161 0.000 1.222 59 A CA 0.676 52.661 52.037 -0.086 0.000 0.822 59 A CB -0.985 17.962 19.000 -0.088 0.000 0.804 59 A HN 0.438 nan 8.150 nan 0.000 0.483 60 S N -0.508 115.114 115.700 -0.131 0.000 2.522 60 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 60 S C 1.805 176.369 174.600 -0.061 0.000 0.986 60 S CA 0.753 58.881 58.200 -0.121 0.000 0.929 60 S CB -0.317 62.869 63.200 -0.023 0.000 0.769 60 S HN 0.792 nan 8.310 nan 0.000 0.529 61 N N 0.546 119.220 118.700 -0.044 0.000 2.531 61 N HA 0.137 4.877 4.740 -0.000 0.000 0.223 61 N C 1.143 176.633 175.510 -0.034 0.000 1.023 61 N CA 0.848 53.881 53.050 -0.029 0.000 1.124 61 N CB 0.145 38.624 38.487 -0.013 0.000 1.427 61 N HN 0.201 nan 8.380 nan 0.000 0.558 62 I N 0.358 120.911 120.570 -0.029 0.000 4.205 62 I HA -0.346 3.824 4.170 -0.000 0.000 0.094 62 I C -0.081 176.023 176.117 -0.021 0.000 0.521 62 I CA 1.021 62.304 61.300 -0.028 0.000 1.179 62 I CB -0.968 37.005 38.000 -0.044 0.000 1.046 62 I HN 0.471 nan 8.210 nan 0.000 0.179 63 K N 1.242 121.630 120.400 -0.020 0.000 3.257 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.270 63 K C 0.208 176.799 176.600 -0.015 0.000 0.984 63 K CA 1.145 57.423 56.287 -0.015 0.000 0.739 63 K CB -1.525 30.969 32.500 -0.011 0.000 1.351 63 K HN 0.651 nan 8.250 nan 0.000 0.463 64 S N 0.183 115.872 115.700 -0.018 0.000 2.589 64 S HA 0.189 4.659 4.470 -0.000 0.000 0.210 64 S C 0.791 175.380 174.600 -0.019 0.000 0.803 64 S CA 0.214 58.403 58.200 -0.017 0.000 1.061 64 S CB -0.027 63.163 63.200 -0.017 0.000 1.637 64 S HN 0.427 nan 8.310 nan 0.000 0.462 65 R N 0.692 121.182 120.500 -0.018 0.000 2.838 65 R HA -0.239 4.101 4.340 -0.000 0.000 0.404 65 R C 1.447 177.737 176.300 -0.017 0.000 0.829 65 R CA 2.709 58.800 56.100 -0.016 0.000 0.230 65 R CB -1.669 28.625 30.300 -0.010 0.000 0.588 65 R HN 0.491 nan 8.270 nan 0.000 0.229 66 V N 1.998 121.904 119.914 -0.014 0.000 2.469 66 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 66 V C 2.404 178.488 176.094 -0.017 0.000 1.064 66 V CA 2.159 64.451 62.300 -0.013 0.000 1.066 66 V CB -0.613 31.204 31.823 -0.011 0.000 0.667 66 V HN 0.412 nan 8.190 nan 0.000 0.461 67 N N 0.231 118.918 118.700 -0.021 0.000 2.062 67 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 67 N C 2.069 177.560 175.510 -0.032 0.000 1.042 67 N CA 1.610 54.645 53.050 -0.025 0.000 0.845 67 N CB -0.261 38.211 38.487 -0.024 0.000 1.024 67 N HN 0.369 nan 8.380 nan 0.000 0.424 68 R N 0.612 121.088 120.500 -0.039 0.000 2.148 68 R HA -0.192 4.148 4.340 -0.000 0.000 0.230 68 R C 2.258 178.519 176.300 -0.066 0.000 1.120 68 R CA 1.852 57.915 56.100 -0.061 0.000 0.902 68 R CB -1.011 29.253 30.300 -0.060 0.000 0.839 68 R HN 0.267 nan 8.270 nan 0.000 0.431 69 L N 0.854 122.051 121.223 -0.044 0.000 2.283 69 L HA -0.220 4.119 4.340 -0.000 0.000 0.217 69 L C 2.202 179.063 176.870 -0.016 0.000 1.104 69 L CA 1.970 56.793 54.840 -0.028 0.000 0.772 69 L CB -0.405 41.650 42.059 -0.007 0.000 0.899 69 L HN 0.190 nan 8.230 nan 0.000 0.439 70 S N -2.077 113.613 115.700 -0.018 0.000 2.387 70 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 70 S C 1.810 176.410 174.600 0.001 0.000 1.041 70 S CA 0.863 59.063 58.200 -0.001 0.000 0.959 70 S CB -0.125 63.073 63.200 -0.004 0.000 0.843 70 S HN 0.305 nan 8.310 nan 0.000 0.488 71 V N 3.113 123.013 119.914 -0.023 0.000 2.252 71 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 71 V C 2.271 178.349 176.094 -0.026 0.000 1.056 71 V CA 1.917 64.205 62.300 -0.020 0.000 1.022 71 V CB -1.024 30.769 31.823 -0.049 0.000 0.641 71 V HN 0.419 nan 8.190 nan 0.000 0.445 72 L N 0.793 121.945 121.223 -0.118 0.000 1.989 72 L HA -0.106 4.233 4.340 -0.000 0.000 0.211 72 L C 2.719 179.646 176.870 0.095 0.000 1.071 72 L CA 1.978 56.709 54.840 -0.182 0.000 0.749 72 L CB -1.417 40.415 42.059 -0.379 0.000 0.890 72 L HN 0.475 nan 8.230 nan 0.000 0.431 73 G N -0.799 108.046 108.800 0.074 0.000 2.527 73 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 73 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 73 G C 1.486 176.455 174.900 0.116 0.000 1.117 73 G CA 0.895 46.060 45.100 0.108 0.000 0.759 73 G HN 0.512 nan 8.290 nan 0.000 0.556 74 A N -0.336 122.552 122.820 0.113 0.000 2.140 74 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 74 A C 2.155 179.834 177.584 0.159 0.000 1.181 74 A CA -0.008 52.106 52.037 0.128 0.000 0.824 74 A CB 0.134 19.203 19.000 0.116 0.000 0.879 74 A HN 0.301 nan 8.150 nan 0.000 0.480 75 I N -0.421 120.262 120.570 0.189 0.000 2.333 75 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 75 I C 2.467 178.720 176.117 0.226 0.000 1.106 75 I CA 1.494 62.939 61.300 0.242 0.000 1.411 75 I CB -0.458 37.729 38.000 0.312 0.000 1.082 75 I HN 0.211 nan 8.210 nan 0.000 0.420 76 T N -0.036 114.672 114.554 0.257 0.000 2.622 76 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 76 T C 2.112 176.879 174.700 0.112 0.000 1.047 76 T CA 2.019 64.212 62.100 0.156 0.000 1.159 76 T CB -0.342 68.621 68.868 0.158 0.000 0.863 76 T HN 0.231 nan 8.240 nan 0.000 0.422 77 S N 0.047 115.819 115.700 0.121 0.000 2.389 77 S HA -0.160 4.309 4.470 -0.000 0.000 0.231 77 S C 2.111 176.765 174.600 0.091 0.000 1.052 77 S CA 1.601 59.861 58.200 0.100 0.000 1.053 77 S CB -0.608 62.657 63.200 0.108 0.000 0.886 77 S HN 0.352 nan 8.310 nan 0.000 0.456 78 V N 0.475 120.451 119.914 0.102 0.000 2.302 78 V HA -0.086 4.033 4.120 -0.000 0.000 0.243 78 V C 2.220 178.348 176.094 0.058 0.000 1.036 78 V CA 2.200 64.549 62.300 0.081 0.000 1.020 78 V CB -0.762 31.120 31.823 0.098 0.000 0.657 78 V HN 0.541 nan 8.190 nan 0.000 0.453 79 Q N -0.842 118.994 119.800 0.059 0.000 2.152 79 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 79 Q C 2.388 178.407 176.000 0.030 0.000 0.985 79 Q CA 2.246 58.067 55.803 0.029 0.000 0.863 79 Q CB -0.162 28.582 28.738 0.011 0.000 0.904 79 Q HN 0.624 nan 8.270 nan 0.000 0.422 80 Q N 0.010 119.834 119.800 0.040 0.000 2.096 80 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 80 Q C 1.853 177.885 176.000 0.053 0.000 0.982 80 Q CA 1.436 57.262 55.803 0.039 0.000 0.850 80 Q CB -0.147 28.616 28.738 0.042 0.000 0.901 80 Q HN 0.388 nan 8.270 nan 0.000 0.422 81 R N -0.313 120.226 120.500 0.066 0.000 2.236 81 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 81 R C 1.941 178.324 176.300 0.139 0.000 1.036 81 R CA 0.152 56.309 56.100 0.096 0.000 1.001 81 R CB -0.066 30.290 30.300 0.093 0.000 0.896 81 R HN 0.110 nan 8.270 nan 0.000 0.464 82 L N 1.275 122.549 121.223 0.085 0.000 2.395 82 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 82 L C 1.647 178.590 176.870 0.122 0.000 1.130 82 L CA 1.558 56.441 54.840 0.072 0.000 0.826 82 L CB -0.056 42.002 42.059 -0.002 0.000 0.941 82 L HN -0.047 nan 8.230 nan 0.000 0.451 83 K N -1.084 119.372 120.400 0.093 0.000 2.365 83 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 83 K C 1.598 178.241 176.600 0.072 0.000 1.042 83 K CA 0.484 56.812 56.287 0.068 0.000 0.987 83 K CB 0.037 32.556 32.500 0.032 0.000 0.779 83 K HN 0.260 nan 8.250 nan 0.000 0.484 84 L N 0.562 121.842 121.223 0.094 0.000 2.610 84 L HA -0.032 4.308 4.340 -0.000 0.000 0.232 84 L C -0.206 176.586 176.870 -0.131 0.000 1.149 84 L CA 0.546 55.377 54.840 -0.015 0.000 0.872 84 L CB -0.074 41.959 42.059 -0.043 0.000 0.992 84 L HN 0.038 nan 8.230 nan 0.000 0.447 85 Y N -1.170 119.120 120.300 -0.016 0.000 2.409 85 Y HA 0.231 4.781 4.550 -0.000 0.000 0.343 85 Y C 0.744 176.632 175.900 -0.021 0.000 0.973 85 Y CA -1.248 56.840 58.100 -0.020 0.000 1.064 85 Y CB 1.053 39.496 38.460 -0.028 0.000 1.207 85 Y HN -0.018 nan 8.280 nan 0.000 0.452 86 N N 0.172 118.941 118.700 0.116 0.000 2.250 86 N HA 0.167 4.907 4.740 -0.000 0.000 0.190 86 N C -0.435 175.110 175.510 0.058 0.000 1.116 86 N CA -0.124 52.964 53.050 0.063 0.000 0.881 86 N CB 0.772 39.274 38.487 0.025 0.000 1.006 86 N HN 0.333 nan 8.380 nan 0.000 0.491 87 K N -0.075 120.377 120.400 0.087 0.000 2.546 87 K HA 0.381 4.701 4.320 -0.000 0.000 0.264 87 K C -1.640 175.004 176.600 0.073 0.000 0.937 87 K CA -0.762 55.559 56.287 0.055 0.000 0.833 87 K CB 1.800 34.321 32.500 0.034 0.000 1.378 87 K HN -0.164 nan 8.250 nan 0.000 0.432 88 V N 5.529 125.450 119.914 0.012 0.000 2.458 88 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 88 V C -1.757 174.343 176.094 0.010 0.000 1.009 88 V CA -0.888 61.397 62.300 -0.025 0.000 1.091 88 V CB -0.005 31.779 31.823 -0.064 0.000 0.960 88 V HN 0.739 nan 8.190 nan 0.000 0.476 89 P HA 0.061 nan 4.420 nan 0.000 0.262 89 P C -2.055 175.250 177.300 0.009 0.000 1.182 89 P CA -1.085 62.051 63.100 0.059 0.000 0.761 89 P CB 0.196 31.956 31.700 0.099 0.000 0.795 90 P HA -0.255 nan 4.420 nan 0.000 0.228 90 P C 0.925 178.213 177.300 -0.020 0.000 1.153 90 P CA 1.798 64.896 63.100 -0.003 0.000 0.897 90 P CB -0.138 31.564 31.700 0.005 0.000 0.782 91 N N -2.223 116.462 118.700 -0.025 0.000 2.220 91 N HA 0.203 4.943 4.740 -0.000 0.000 0.195 91 N C 0.953 176.418 175.510 -0.075 0.000 1.123 91 N CA 1.026 54.048 53.050 -0.047 0.000 0.874 91 N CB 1.025 39.487 38.487 -0.042 0.000 0.995 91 N HN 0.193 nan 8.380 nan 0.000 0.498 92 G N 0.846 109.594 108.800 -0.086 0.000 2.459 92 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.685 92 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.685 92 G C -1.717 173.064 174.900 -0.199 0.000 1.303 92 G CA -0.852 44.168 45.100 -0.132 0.000 0.907 92 G HN 0.047 nan 8.290 nan 0.000 0.632 93 L N 0.536 121.595 121.223 -0.272 0.000 2.322 93 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 93 L C -0.095 176.505 176.870 -0.451 0.000 1.014 93 L CA -1.068 53.528 54.840 -0.407 0.000 0.815 93 L CB 1.726 43.479 42.059 -0.511 0.000 1.247 93 L HN 0.525 nan 8.230 nan 0.000 0.421 94 V N 5.145 124.675 119.914 -0.640 0.000 2.417 94 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 94 V C -0.144 175.561 176.094 -0.649 0.000 1.024 94 V CA -0.545 61.314 62.300 -0.734 0.000 0.861 94 V CB 1.991 33.141 31.823 -1.121 0.000 0.985 94 V HN 0.503 nan 8.190 nan 0.000 0.436 95 V N 4.119 123.681 119.914 -0.586 0.000 2.914 95 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 95 V C -1.412 174.313 176.094 -0.616 0.000 1.084 95 V CA -0.974 61.074 62.300 -0.420 0.000 0.963 95 V CB 2.207 33.890 31.823 -0.233 0.000 1.025 95 V HN 0.766 nan 8.190 nan 0.000 0.432 96 Y N 0.559 120.782 120.300 -0.130 0.000 2.307 96 Y HA 0.587 5.137 4.550 -0.000 0.000 0.323 96 Y C -0.410 175.336 175.900 -0.257 0.000 1.100 96 Y CA -0.498 57.408 58.100 -0.323 0.000 1.140 96 Y CB 2.079 40.144 38.460 -0.657 0.000 1.159 96 Y HN 0.666 nan 8.280 nan 0.000 0.436 97 C N 2.143 121.507 119.300 0.107 0.000 2.498 97 C HA 0.988 5.448 4.460 -0.000 0.000 0.316 97 C C 0.593 175.793 174.990 0.350 0.000 1.209 97 C CA -0.252 58.875 59.018 0.182 0.000 1.518 97 C CB 0.948 28.772 27.740 0.140 0.000 2.147 97 C HN 1.110 nan 8.230 nan 0.000 0.483 98 G N 1.989 110.968 108.800 0.300 0.000 2.392 98 G HA2 0.635 4.595 3.960 -0.000 0.000 0.260 98 G HA3 0.635 4.595 3.960 -0.000 0.000 0.260 98 G C -1.416 173.591 174.900 0.177 0.000 1.226 98 G CA -0.184 45.071 45.100 0.257 0.000 0.913 98 G HN 0.645 nan 8.290 nan 0.000 0.483 99 T N 0.265 114.888 114.554 0.116 0.000 3.041 99 T HA 0.577 4.927 4.350 -0.000 0.000 0.321 99 T C -1.029 173.690 174.700 0.032 0.000 1.184 99 T CA -0.148 61.998 62.100 0.077 0.000 1.050 99 T CB 1.558 70.457 68.868 0.052 0.000 1.159 99 T HN 1.362 nan 8.240 nan 0.000 0.469 100 I N -0.098 120.491 120.570 0.031 0.000 2.647 100 I HA 0.830 5.000 4.170 -0.000 0.000 0.295 100 I C 0.011 176.124 176.117 -0.007 0.000 1.078 100 I CA -1.421 59.874 61.300 -0.008 0.000 1.048 100 I CB 1.543 39.543 38.000 0.000 0.000 1.239 100 I HN 0.486 nan 8.210 nan 0.000 0.421 101 V N 4.320 124.220 119.914 -0.024 0.000 2.715 101 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 101 V C 0.149 176.234 176.094 -0.014 0.000 1.054 101 V CA 0.970 63.260 62.300 -0.017 0.000 1.077 101 V CB 1.193 33.002 31.823 -0.024 0.000 0.972 101 V HN 1.114 nan 8.190 nan 0.000 0.484 102 T N 3.465 118.015 114.554 -0.007 0.000 2.573 102 T HA 0.332 4.682 4.350 -0.000 0.000 0.259 102 T C -0.180 174.517 174.700 -0.005 0.000 0.886 102 T CA -0.299 61.798 62.100 -0.005 0.000 1.110 102 T CB 1.246 70.115 68.868 0.001 0.000 1.421 102 T HN 0.976 nan 8.240 nan 0.000 0.523 103 E N 0.264 120.462 120.200 -0.003 0.000 2.418 103 E HA 0.082 4.432 4.350 -0.000 0.000 0.261 103 E C 0.056 176.655 176.600 -0.002 0.000 1.070 103 E CA 0.651 57.049 56.400 -0.003 0.000 0.931 103 E CB 0.224 29.923 29.700 -0.001 0.000 0.954 103 E HN 0.728 nan 8.360 nan 0.000 0.439 104 E N 0.951 121.150 120.200 -0.003 0.000 4.067 104 E HA -0.293 4.057 4.350 -0.000 0.000 0.346 104 E C 0.560 177.159 176.600 -0.003 0.000 0.613 104 E CA 0.608 57.006 56.400 -0.002 0.000 1.252 104 E CB -1.569 28.130 29.700 -0.001 0.000 1.731 104 E HN 0.917 nan 8.360 nan 0.000 0.406 105 G N 0.794 109.592 108.800 -0.004 0.000 2.203 105 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 105 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 105 G C 0.031 174.930 174.900 -0.002 0.000 1.058 105 G CA 0.485 45.583 45.100 -0.004 0.000 0.781 105 G HN 0.020 nan 8.290 nan 0.000 0.496 106 K N -0.157 120.243 120.400 -0.000 0.000 2.177 106 K HA 0.670 4.990 4.320 -0.000 0.000 0.238 106 K C 0.923 177.526 176.600 0.004 0.000 1.015 106 K CA -0.362 55.926 56.287 0.003 0.000 0.922 106 K CB 1.163 33.666 32.500 0.004 0.000 1.127 106 K HN 0.503 nan 8.250 nan 0.000 0.469 107 E N 0.654 120.860 120.200 0.009 0.000 3.010 107 E HA 0.408 4.758 4.350 -0.000 0.000 0.199 107 E C -1.057 175.556 176.600 0.021 0.000 0.698 107 E CA -0.806 55.603 56.400 0.013 0.000 1.360 107 E CB 0.808 30.517 29.700 0.016 0.000 1.860 107 E HN 0.216 nan 8.360 nan 0.000 0.376 108 K N 0.869 121.287 120.400 0.030 0.000 2.053 108 K HA 0.031 4.351 4.320 -0.000 0.000 0.419 108 K C -2.068 174.566 176.600 0.058 0.000 1.776 108 K CA 0.068 56.379 56.287 0.040 0.000 1.207 108 K CB 0.047 32.571 32.500 0.039 0.000 1.434 108 K HN 0.162 nan 8.250 nan 0.000 0.451 109 K N 2.309 122.742 120.400 0.056 0.000 2.307 109 K HA 0.151 4.471 4.320 -0.000 0.000 0.285 109 K C -0.130 176.518 176.600 0.081 0.000 1.073 109 K CA -0.308 56.022 56.287 0.071 0.000 0.996 109 K CB 0.995 33.531 32.500 0.061 0.000 0.994 109 K HN 0.261 nan 8.250 nan 0.000 0.452 110 V N 4.255 124.238 119.914 0.114 0.000 2.406 110 V HA 0.197 4.317 4.120 -0.000 0.000 0.272 110 V C -0.924 175.220 176.094 0.083 0.000 1.043 110 V CA -0.424 61.940 62.300 0.106 0.000 0.915 110 V CB 0.547 32.463 31.823 0.155 0.000 0.988 110 V HN 0.708 nan 8.190 nan 0.000 0.466 111 N N 6.081 124.815 118.700 0.057 0.000 2.682 111 N HA 0.563 5.303 4.740 -0.000 0.000 0.252 111 N C -1.356 174.192 175.510 0.064 0.000 1.081 111 N CA -0.340 52.745 53.050 0.059 0.000 0.844 111 N CB 1.296 39.823 38.487 0.066 0.000 1.167 111 N HN 0.588 nan 8.380 nan 0.000 0.523 112 I N 1.721 122.333 120.570 0.070 0.000 2.412 112 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 112 I C -0.694 175.520 176.117 0.163 0.000 0.987 112 I CA -0.634 60.755 61.300 0.148 0.000 1.180 112 I CB 1.327 39.456 38.000 0.216 0.000 1.340 112 I HN 0.368 nan 8.210 nan 0.000 0.455 113 D N 6.407 126.947 120.400 0.234 0.000 2.591 113 D HA 0.333 4.973 4.640 -0.000 0.000 0.222 113 D C -1.076 175.413 176.300 0.315 0.000 1.360 113 D CA -0.402 53.693 54.000 0.159 0.000 0.967 113 D CB 0.852 41.737 40.800 0.141 0.000 1.456 113 D HN 0.332 nan 8.370 nan 0.000 0.588 114 F N -0.704 119.284 119.950 0.063 0.000 2.675 114 F HA 0.747 5.274 4.527 -0.000 0.000 0.324 114 F C 0.503 176.351 175.800 0.081 0.000 1.106 114 F CA -1.330 56.730 58.000 0.100 0.000 0.970 114 F CB 1.246 40.289 39.000 0.072 0.000 1.385 114 F HN 0.229 nan 8.300 nan 0.000 0.489 115 E N 0.869 121.195 120.200 0.212 0.000 4.127 115 E HA 0.506 4.856 4.350 -0.000 0.000 0.334 115 E C -2.657 174.045 176.600 0.170 0.000 1.483 115 E CA -1.560 54.891 56.400 0.085 0.000 1.817 115 E CB 0.542 30.325 29.700 0.137 0.000 1.406 115 E HN 0.518 nan 8.360 nan 0.000 0.813 116 P HA 0.122 nan 4.420 nan 0.000 0.331 116 P C -0.525 176.857 177.300 0.136 0.000 1.635 116 P CA -0.524 62.700 63.100 0.207 0.000 1.342 116 P CB 0.897 32.610 31.700 0.021 0.000 1.714 117 F N 1.318 121.359 119.950 0.152 0.000 2.406 117 F HA -0.067 4.459 4.527 -0.000 0.000 0.297 117 F C 0.389 176.237 175.800 0.080 0.000 1.059 117 F CA 1.512 59.572 58.000 0.100 0.000 1.458 117 F CB -0.481 38.571 39.000 0.086 0.000 1.107 117 F HN 0.075 nan 8.300 nan 0.000 0.582 118 K N 0.721 120.779 120.400 -0.569 0.000 1.754 118 K HA 0.492 4.812 4.320 -0.000 0.000 0.264 118 K C -2.777 173.695 176.600 -0.213 0.000 0.932 118 K CA -1.911 54.096 56.287 -0.468 0.000 0.833 118 K CB 0.482 32.565 32.500 -0.694 0.000 2.355 118 K HN -0.270 nan 8.250 nan 0.000 0.873 119 P HA 0.202 nan 4.420 nan 0.000 0.195 119 P C -0.270 176.967 177.300 -0.105 0.000 1.882 119 P CA -0.608 62.428 63.100 -0.107 0.000 1.111 119 P CB -0.058 31.596 31.700 -0.076 0.000 1.795 120 I N 2.677 123.178 120.570 -0.115 0.000 3.331 120 I HA -0.192 3.978 4.170 -0.000 0.000 0.355 120 I C -0.117 175.956 176.117 -0.072 0.000 1.130 120 I CA 1.205 62.451 61.300 -0.089 0.000 1.538 120 I CB -0.382 37.555 38.000 -0.105 0.000 1.241 120 I HN 0.456 nan 8.210 nan 0.000 0.494 121 N N 4.436 123.104 118.700 -0.053 0.000 2.616 121 N HA 0.557 5.297 4.740 -0.000 0.000 0.281 121 N C -0.811 174.681 175.510 -0.030 0.000 1.145 121 N CA -0.140 52.885 53.050 -0.042 0.000 0.919 121 N CB 1.561 40.028 38.487 -0.034 0.000 1.509 121 N HN 0.836 nan 8.380 nan 0.000 0.537 122 T N -0.468 114.066 114.554 -0.032 0.000 3.109 122 T HA 0.279 4.629 4.350 -0.000 0.000 0.352 122 T C -2.091 172.591 174.700 -0.029 0.000 1.779 122 T CA -0.530 61.556 62.100 -0.023 0.000 1.022 122 T CB -0.099 68.762 68.868 -0.012 0.000 1.911 122 T HN 0.780 nan 8.240 nan 0.000 0.528 123 S N 2.320 118.009 115.700 -0.019 0.000 2.568 123 S HA 0.941 5.411 4.470 -0.000 0.000 0.293 123 S C -1.455 173.147 174.600 0.002 0.000 1.089 123 S CA -0.611 57.579 58.200 -0.017 0.000 0.945 123 S CB 1.312 64.503 63.200 -0.014 0.000 1.077 123 S HN 1.148 nan 8.310 nan 0.000 0.485 124 L N 4.290 125.523 121.223 0.017 0.000 2.847 124 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 124 L C -2.490 174.438 176.870 0.097 0.000 0.926 124 L CA -0.635 54.229 54.840 0.041 0.000 1.010 124 L CB 1.480 43.552 42.059 0.021 0.000 1.538 124 L HN 0.913 nan 8.230 nan 0.000 0.465 125 Y N 6.377 126.672 120.300 -0.009 0.000 2.329 125 Y HA 0.781 5.330 4.550 -0.000 0.000 0.328 125 Y C -1.956 173.963 175.900 0.033 0.000 0.992 125 Y CA -0.668 57.436 58.100 0.008 0.000 1.151 125 Y CB 1.441 39.900 38.460 -0.002 0.000 1.150 125 Y HN 0.583 nan 8.280 nan 0.000 0.450 126 L N 6.705 127.637 121.223 -0.484 0.000 2.565 126 L HA 0.468 4.808 4.340 -0.000 0.000 0.261 126 L C -1.675 175.062 176.870 -0.222 0.000 0.932 126 L CA -0.638 54.018 54.840 -0.308 0.000 0.878 126 L CB 1.809 43.824 42.059 -0.072 0.000 1.333 126 L HN 0.897 nan 8.230 nan 0.000 0.409 127 C N 1.230 120.412 119.300 -0.196 0.000 2.362 127 C HA 0.539 4.999 4.460 -0.000 0.000 0.309 127 C C 0.196 175.181 174.990 -0.009 0.000 1.110 127 C CA -1.043 57.929 59.018 -0.075 0.000 1.485 127 C CB 0.155 27.835 27.740 -0.100 0.000 1.949 127 C HN 0.658 nan 8.230 nan 0.000 0.419 128 D N 1.580 122.008 120.400 0.046 0.000 2.481 128 D HA 0.250 4.890 4.640 -0.000 0.000 0.283 128 D C 0.951 177.204 176.300 -0.079 0.000 1.192 128 D CA -0.110 53.907 54.000 0.029 0.000 1.100 128 D CB 0.704 41.594 40.800 0.150 0.000 1.166 128 D HN 0.609 nan 8.370 nan 0.000 0.584 129 N N -1.110 117.520 118.700 -0.116 0.000 2.235 129 N HA 0.110 4.850 4.740 -0.000 0.000 0.209 129 N C -0.687 174.649 175.510 -0.290 0.000 1.122 129 N CA -0.177 52.770 53.050 -0.170 0.000 0.845 129 N CB 0.098 38.515 38.487 -0.117 0.000 1.004 129 N HN 0.231 nan 8.380 nan 0.000 0.499 130 K N -1.092 119.086 120.400 -0.370 0.000 2.509 130 K HA 0.432 4.752 4.320 -0.000 0.000 0.266 130 K C -1.185 175.034 176.600 -0.634 0.000 0.987 130 K CA -0.932 55.024 56.287 -0.551 0.000 0.868 130 K CB 0.978 33.242 32.500 -0.394 0.000 1.421 130 K HN -0.149 nan 8.250 nan 0.000 0.444 131 F N 0.543 120.306 119.950 -0.311 0.000 2.373 131 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 131 F C 0.770 176.308 175.800 -0.436 0.000 1.247 131 F CA -0.422 57.414 58.000 -0.272 0.000 1.169 131 F CB 0.557 39.354 39.000 -0.337 0.000 1.309 131 F HN 0.328 nan 8.300 nan 0.000 0.537 132 H N -0.091 119.161 119.070 0.304 0.000 2.991 132 H HA 0.183 4.739 4.556 -0.000 0.000 0.304 132 H C 0.149 175.611 175.328 0.223 0.000 1.040 132 H CA -0.217 55.945 56.048 0.189 0.000 1.410 132 H CB 1.370 31.215 29.762 0.140 0.000 1.529 132 H HN 0.644 nan 8.280 nan 0.000 0.509 133 T N -0.839 113.848 114.554 0.221 0.000 3.069 133 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 133 T C 1.211 176.009 174.700 0.164 0.000 1.053 133 T CA -0.177 62.044 62.100 0.202 0.000 0.964 133 T CB 0.317 69.243 68.868 0.097 0.000 1.005 133 T HN 0.262 nan 8.240 nan 0.000 0.532 134 E N 2.026 122.324 120.200 0.164 0.000 2.233 134 E HA -0.096 4.253 4.350 -0.000 0.000 0.199 134 E C 2.158 178.820 176.600 0.104 0.000 1.004 134 E CA 1.496 57.966 56.400 0.117 0.000 0.819 134 E CB -0.417 29.346 29.700 0.104 0.000 0.738 134 E HN 0.763 nan 8.360 nan 0.000 0.478 135 A N -0.076 122.820 122.820 0.126 0.000 2.044 135 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 135 A C 1.964 179.618 177.584 0.116 0.000 1.169 135 A CA 0.162 52.260 52.037 0.101 0.000 0.724 135 A CB -0.096 18.957 19.000 0.088 0.000 0.840 135 A HN 0.179 nan 8.150 nan 0.000 0.463 136 L N 0.595 121.915 121.223 0.161 0.000 2.362 136 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 136 L C 2.521 179.486 176.870 0.158 0.000 1.134 136 L CA 1.605 56.558 54.840 0.189 0.000 0.807 136 L CB -0.345 41.864 42.059 0.250 0.000 0.927 136 L HN 0.633 nan 8.230 nan 0.000 0.447 137 T N -3.963 110.665 114.554 0.122 0.000 3.085 137 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 137 T C 1.761 176.522 174.700 0.101 0.000 1.127 137 T CA 0.616 62.776 62.100 0.101 0.000 1.103 137 T CB 0.010 68.923 68.868 0.076 0.000 0.921 137 T HN 0.278 nan 8.240 nan 0.000 0.510 138 A N 1.182 124.060 122.820 0.097 0.000 2.119 138 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 138 A C 2.094 179.740 177.584 0.104 0.000 1.153 138 A CA 0.333 52.420 52.037 0.083 0.000 0.692 138 A CB -0.694 18.341 19.000 0.059 0.000 0.799 138 A HN 0.531 nan 8.150 nan 0.000 0.458 139 L N -0.330 120.981 121.223 0.148 0.000 2.622 139 L HA 0.127 4.467 4.340 -0.000 0.000 0.233 139 L C -0.241 176.870 176.870 0.402 0.000 1.156 139 L CA 0.500 55.478 54.840 0.229 0.000 0.866 139 L CB -0.097 42.149 42.059 0.312 0.000 0.980 139 L HN 0.360 nan 8.230 nan 0.000 0.448 140 L N -1.473 119.894 121.223 0.239 0.000 2.637 140 L HA 0.225 4.565 4.340 -0.000 0.000 0.241 140 L C 0.511 177.460 176.870 0.131 0.000 1.398 140 L CA 0.064 55.017 54.840 0.187 0.000 0.895 140 L CB 0.917 43.039 42.059 0.105 0.000 1.183 140 L HN -0.181 nan 8.230 nan 0.000 0.497 141 S N -0.798 114.989 115.700 0.145 0.000 3.009 141 S HA 0.027 4.497 4.470 -0.000 0.000 0.254 141 S C 0.632 175.303 174.600 0.117 0.000 1.004 141 S CA -0.319 57.944 58.200 0.104 0.000 1.119 141 S CB 0.168 63.419 63.200 0.084 0.000 1.075 141 S HN 0.500 nan 8.310 nan 0.000 0.618 142 D N 3.185 123.678 120.400 0.155 0.000 2.908 142 D HA -0.075 4.565 4.640 -0.000 0.000 0.219 142 D C -0.313 176.064 176.300 0.128 0.000 1.041 142 D CA 0.935 55.033 54.000 0.163 0.000 1.465 142 D CB -0.413 40.513 40.800 0.210 0.000 1.163 142 D HN 0.456 nan 8.370 nan 0.000 0.458 143 D N -0.384 120.090 120.400 0.123 0.000 2.268 143 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 143 D C 0.150 176.550 176.300 0.166 0.000 1.008 143 D CA -0.364 53.721 54.000 0.141 0.000 0.939 143 D CB 1.586 42.466 40.800 0.133 0.000 1.170 143 D HN 0.032 nan 8.370 nan 0.000 0.468 144 S N 0.438 116.277 115.700 0.231 0.000 2.652 144 S HA 0.192 4.662 4.470 -0.000 0.000 0.270 144 S C 0.313 175.097 174.600 0.306 0.000 1.243 144 S CA -0.692 57.638 58.200 0.217 0.000 0.999 144 S CB 1.478 64.783 63.200 0.175 0.000 0.973 144 S HN 0.233 nan 8.310 nan 0.000 0.544 145 K N 1.297 121.808 120.400 0.184 0.000 2.248 145 K HA 0.339 4.659 4.320 -0.000 0.000 0.281 145 K C -1.524 175.182 176.600 0.177 0.000 1.054 145 K CA -0.119 56.306 56.287 0.231 0.000 0.903 145 K CB 0.268 32.861 32.500 0.156 0.000 1.077 145 K HN 0.408 nan 8.250 nan 0.000 0.474 146 F N 0.637 120.673 119.950 0.143 0.000 2.458 146 F HA 0.421 4.948 4.527 -0.000 0.000 0.330 146 F C 1.079 176.953 175.800 0.124 0.000 1.082 146 F CA -0.377 57.676 58.000 0.088 0.000 0.995 146 F CB 1.773 40.849 39.000 0.128 0.000 1.170 146 F HN 0.521 nan 8.300 nan 0.000 0.478 147 G N 1.130 109.911 108.800 -0.031 0.000 2.441 147 G HA2 0.656 4.616 3.960 -0.000 0.000 0.334 147 G HA3 0.656 4.616 3.960 -0.000 0.000 0.334 147 G C -1.992 172.791 174.900 -0.195 0.000 1.161 147 G CA -0.385 44.605 45.100 -0.183 0.000 0.935 147 G HN 0.355 nan 8.290 nan 0.000 0.488 148 F N -0.303 119.686 119.950 0.064 0.000 2.574 148 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 148 F C -0.068 175.779 175.800 0.078 0.000 1.130 148 F CA -0.589 57.455 58.000 0.074 0.000 0.936 148 F CB 2.385 41.465 39.000 0.134 0.000 1.219 148 F HN 0.175 nan 8.300 nan 0.000 0.445 149 I N 4.189 124.852 120.570 0.155 0.000 2.378 149 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 149 I C -1.015 175.071 176.117 -0.051 0.000 0.992 149 I CA -1.020 60.284 61.300 0.007 0.000 1.154 149 I CB 1.779 39.783 38.000 0.007 0.000 1.315 149 I HN 0.180 nan 8.210 nan 0.000 0.448 150 V N 6.961 126.755 119.914 -0.199 0.000 2.305 150 V HA 0.366 4.485 4.120 -0.000 0.000 0.275 150 V C 0.166 176.151 176.094 -0.181 0.000 1.020 150 V CA -0.548 61.692 62.300 -0.100 0.000 0.811 150 V CB 0.955 32.756 31.823 -0.038 0.000 1.031 150 V HN 0.437 nan 8.190 nan 0.000 0.439 151 I N 3.201 123.700 120.570 -0.119 0.000 2.472 151 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 151 I C -0.208 175.868 176.117 -0.068 0.000 1.016 151 I CA 0.285 61.491 61.300 -0.156 0.000 1.348 151 I CB 1.508 39.438 38.000 -0.117 0.000 1.417 151 I HN 0.562 nan 8.210 nan 0.000 0.521 152 D N 2.569 122.867 120.400 -0.169 0.000 2.736 152 D HA 0.318 4.958 4.640 -0.000 0.000 0.223 152 D C 0.976 177.212 176.300 -0.107 0.000 1.231 152 D CA -0.371 53.604 54.000 -0.042 0.000 0.818 152 D CB 2.183 42.955 40.800 -0.047 0.000 1.587 152 D HN 0.613 nan 8.370 nan 0.000 0.463 153 G N 1.396 110.275 108.800 0.132 0.000 2.562 153 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.223 153 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.223 153 G C 0.484 175.337 174.900 -0.078 0.000 1.102 153 G CA 1.411 46.615 45.100 0.173 0.000 0.742 153 G HN 0.778 nan 8.290 nan 0.000 0.587 154 S N -1.661 113.959 115.700 -0.133 0.000 2.720 154 S HA 0.620 5.090 4.470 -0.000 0.000 0.278 154 S C -0.336 174.157 174.600 -0.178 0.000 1.172 154 S CA 0.388 58.471 58.200 -0.196 0.000 1.019 154 S CB 1.667 64.807 63.200 -0.101 0.000 1.049 154 S HN 1.906 nan 8.310 nan 0.000 0.483 155 G N 1.089 109.754 108.800 -0.224 0.000 2.675 155 G HA2 0.484 4.443 3.960 -0.000 0.000 0.686 155 G HA3 0.484 4.443 3.960 -0.000 0.000 0.686 155 G C -0.388 174.359 174.900 -0.255 0.000 1.215 155 G CA -0.318 44.648 45.100 -0.223 0.000 0.777 155 G HN 2.067 nan 8.290 nan 0.000 0.638 156 A N 0.351 122.887 122.820 -0.473 0.000 2.566 156 A HA 1.062 5.382 4.320 -0.000 0.000 0.292 156 A C -0.789 176.445 177.584 -0.583 0.000 1.112 156 A CA -0.024 51.693 52.037 -0.534 0.000 0.707 156 A CB 2.189 20.794 19.000 -0.660 0.000 1.302 156 A HN 2.383 nan 8.150 nan 0.000 0.409 157 L N 0.498 121.309 121.223 -0.685 0.000 2.543 157 L HA 0.785 5.124 4.340 -0.000 0.000 0.265 157 L C -2.134 174.359 176.870 -0.628 0.000 0.945 157 L CA -0.380 54.171 54.840 -0.481 0.000 0.869 157 L CB 1.429 43.337 42.059 -0.252 0.000 1.294 157 L HN 0.644 nan 8.230 nan 0.000 0.405 158 F N 3.208 123.135 119.950 -0.039 0.000 2.469 158 F HA 0.938 5.464 4.527 -0.000 0.000 0.332 158 F C 0.779 176.538 175.800 -0.068 0.000 1.103 158 F CA -0.433 57.572 58.000 0.008 0.000 0.979 158 F CB 2.120 41.123 39.000 0.006 0.000 1.137 158 F HN 0.511 nan 8.300 nan 0.000 0.463 159 G N 0.132 109.018 108.800 0.143 0.000 2.608 159 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 159 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 159 G C -1.517 173.583 174.900 0.332 0.000 1.425 159 G CA -0.853 44.245 45.100 -0.002 0.000 0.787 159 G HN 0.701 nan 8.290 nan 0.000 0.484 160 T N -1.674 113.102 114.554 0.370 0.000 2.924 160 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 160 T C -0.932 174.078 174.700 0.517 0.000 1.045 160 T CA -0.893 61.506 62.100 0.499 0.000 1.015 160 T CB 2.085 71.184 68.868 0.385 0.000 1.103 160 T HN 0.951 nan 8.240 nan 0.000 0.496 161 L N 2.194 123.752 121.223 0.558 0.000 2.457 161 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 161 L C -1.085 175.997 176.870 0.353 0.000 0.979 161 L CA -0.341 54.728 54.840 0.382 0.000 0.857 161 L CB 1.405 43.664 42.059 0.333 0.000 1.213 161 L HN 1.045 nan 8.230 nan 0.000 0.418 162 Q N 3.528 123.482 119.800 0.257 0.000 2.333 162 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 162 Q C 0.838 176.930 176.000 0.152 0.000 1.007 162 Q CA 0.433 56.382 55.803 0.243 0.000 0.810 162 Q CB 1.914 30.784 28.738 0.219 0.000 1.264 162 Q HN 0.943 nan 8.270 nan 0.000 0.452 163 G N 4.693 113.570 108.800 0.129 0.000 3.133 163 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.357 163 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.357 163 G C 0.658 175.588 174.900 0.050 0.000 1.229 163 G CA 0.912 46.059 45.100 0.078 0.000 1.018 163 G HN 0.688 nan 8.290 nan 0.000 0.635 164 N N 0.854 119.586 118.700 0.055 0.000 2.184 164 N HA 0.172 4.912 4.740 -0.000 0.000 0.234 164 N C -0.469 175.063 175.510 0.037 0.000 1.282 164 N CA 0.824 53.893 53.050 0.032 0.000 0.877 164 N CB 0.674 39.176 38.487 0.025 0.000 1.184 164 N HN 0.468 nan 8.380 nan 0.000 0.510 165 T N 1.641 116.234 114.554 0.066 0.000 2.929 165 T HA 0.359 4.709 4.350 -0.000 0.000 0.331 165 T C 0.119 174.884 174.700 0.108 0.000 1.120 165 T CA -0.592 61.554 62.100 0.077 0.000 0.973 165 T CB 0.382 69.305 68.868 0.091 0.000 1.036 165 T HN 0.087 nan 8.240 nan 0.000 0.502 166 R N 2.155 122.703 120.500 0.079 0.000 2.347 166 R HA 0.483 4.822 4.340 -0.000 0.000 0.304 166 R C 0.020 176.440 176.300 0.200 0.000 1.072 166 R CA -0.591 55.596 56.100 0.145 0.000 0.980 166 R CB 0.941 31.233 30.300 -0.014 0.000 0.986 166 R HN 0.589 nan 8.270 nan 0.000 0.448 167 E N 2.973 123.333 120.200 0.266 0.000 2.210 167 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 167 E C -1.176 175.549 176.600 0.208 0.000 0.883 167 E CA -1.037 55.485 56.400 0.204 0.000 0.761 167 E CB 1.691 31.492 29.700 0.167 0.000 1.156 167 E HN 0.430 nan 8.360 nan 0.000 0.412 168 V N 5.763 125.772 119.914 0.160 0.000 2.383 168 V HA 0.214 4.333 4.120 -0.000 0.000 0.275 168 V C 0.917 177.064 176.094 0.087 0.000 1.036 168 V CA -0.411 61.947 62.300 0.096 0.000 0.889 168 V CB 1.074 32.959 31.823 0.103 0.000 0.985 168 V HN 0.868 nan 8.190 nan 0.000 0.459 169 L N 2.361 123.642 121.223 0.096 0.000 2.357 169 L HA 0.399 4.739 4.340 -0.000 0.000 0.211 169 L C 0.527 177.510 176.870 0.190 0.000 1.075 169 L CA 0.631 55.541 54.840 0.117 0.000 0.830 169 L CB 0.326 42.433 42.059 0.081 0.000 0.996 169 L HN 0.872 nan 8.230 nan 0.000 0.467 170 H N -0.239 118.896 119.070 0.108 0.000 3.093 170 H HA 0.347 4.903 4.556 -0.000 0.000 0.312 170 H C -1.620 173.882 175.328 0.291 0.000 1.213 170 H CA -1.182 54.964 56.048 0.163 0.000 1.366 170 H CB 1.023 30.834 29.762 0.082 0.000 1.998 170 H HN -0.012 nan 8.280 nan 0.000 0.522 171 K N 2.959 123.455 120.400 0.160 0.000 2.600 171 K HA 0.432 4.752 4.320 -0.000 0.000 0.262 171 K C -1.929 174.773 176.600 0.170 0.000 0.935 171 K CA -0.944 55.464 56.287 0.202 0.000 0.866 171 K CB 1.217 33.730 32.500 0.021 0.000 1.354 171 K HN 0.244 nan 8.250 nan 0.000 0.419 172 F N -1.442 118.577 119.950 0.115 0.000 2.593 172 F HA 0.795 5.322 4.527 -0.000 0.000 0.320 172 F C -0.548 175.305 175.800 0.088 0.000 1.060 172 F CA -1.087 56.959 58.000 0.076 0.000 0.940 172 F CB 2.137 41.205 39.000 0.115 0.000 1.268 172 F HN 0.488 nan 8.300 nan 0.000 0.475 173 T N 2.040 116.672 114.554 0.129 0.000 2.829 173 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 173 T C -0.908 173.854 174.700 0.104 0.000 0.999 173 T CA -0.490 61.626 62.100 0.027 0.000 0.983 173 T CB 1.031 69.898 68.868 -0.001 0.000 0.968 173 T HN 0.975 nan 8.240 nan 0.000 0.446 174 V N 1.851 121.786 119.914 0.036 0.000 2.975 174 V HA 0.759 4.879 4.120 -0.000 0.000 0.318 174 V C -0.491 175.588 176.094 -0.025 0.000 1.077 174 V CA -0.763 61.559 62.300 0.037 0.000 1.000 174 V CB 1.961 33.776 31.823 -0.015 0.000 1.066 174 V HN 0.772 nan 8.190 nan 0.000 0.452 175 D N 1.700 122.095 120.400 -0.008 0.000 2.613 175 D HA 0.376 5.016 4.640 -0.000 0.000 0.312 175 D C -0.163 176.126 176.300 -0.019 0.000 1.202 175 D CA -0.260 53.730 54.000 -0.016 0.000 0.825 175 D CB 0.185 40.985 40.800 0.001 0.000 1.113 175 D HN 0.642 nan 8.370 nan 0.000 0.502 176 L N 1.561 122.760 121.223 -0.039 0.000 2.678 176 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 176 L C -1.576 175.287 176.870 -0.012 0.000 1.142 176 L CA -1.301 53.527 54.840 -0.021 0.000 0.961 176 L CB -0.411 41.634 42.059 -0.024 0.000 1.291 176 L HN -0.055 nan 8.230 nan 0.000 0.476 177 P HA -0.170 nan 4.420 nan 0.000 0.100 177 P C 0.179 177.429 177.300 -0.083 0.000 0.856 177 P CA 0.870 63.950 63.100 -0.034 0.000 1.048 177 P CB -0.244 31.445 31.700 -0.017 0.000 1.594 178 K N 0.079 120.425 120.400 -0.090 0.000 2.432 178 K HA -0.043 4.277 4.320 -0.000 0.000 0.196 178 K C 1.056 177.447 176.600 -0.348 0.000 1.038 178 K CA 0.378 56.577 56.287 -0.147 0.000 0.986 178 K CB 0.145 32.628 32.500 -0.028 0.000 0.782 178 K HN 0.174 nan 8.250 nan 0.000 0.485 179 K N 1.901 122.163 120.400 -0.231 0.000 2.297 179 K HA 0.086 4.406 4.320 -0.000 0.000 0.286 179 K C -0.871 175.594 176.600 -0.226 0.000 1.053 179 K CA 0.089 56.280 56.287 -0.160 0.000 0.940 179 K CB 0.471 32.939 32.500 -0.052 0.000 1.019 179 K HN 0.104 nan 8.250 nan 0.000 0.475 180 H N 0.334 119.417 119.070 0.021 0.000 2.889 180 H HA 0.523 5.079 4.556 -0.000 0.000 0.279 180 H C 0.649 175.986 175.328 0.015 0.000 1.553 180 H CA -0.204 55.855 56.048 0.018 0.000 1.593 180 H CB 0.958 30.718 29.762 -0.005 0.000 1.718 180 H HN 0.768 nan 8.280 nan 0.000 0.901 181 G N -1.196 107.710 108.800 0.175 0.000 3.209 181 G HA2 0.504 4.464 3.960 -0.000 0.000 0.236 181 G HA3 0.504 4.464 3.960 -0.000 0.000 0.236 181 G C -0.298 174.636 174.900 0.058 0.000 1.329 181 G CA -0.718 44.435 45.100 0.088 0.000 1.015 181 G HN 0.514 nan 8.290 nan 0.000 0.571 182 R N -1.572 118.950 120.500 0.037 0.000 2.471 182 R HA 0.289 4.629 4.340 -0.000 0.000 0.367 182 R C 0.384 176.694 176.300 0.016 0.000 0.799 182 R CA 0.543 56.655 56.100 0.021 0.000 1.055 182 R CB 1.131 31.442 30.300 0.018 0.000 1.704 182 R HN 0.996 nan 8.270 nan 0.000 0.531 183 G N -0.788 108.024 108.800 0.020 0.000 3.298 183 G HA2 0.073 4.033 3.960 -0.000 0.000 0.226 183 G HA3 0.073 4.033 3.960 -0.000 0.000 0.226 183 G C 0.210 175.121 174.900 0.020 0.000 1.138 183 G CA 0.010 45.120 45.100 0.016 0.000 1.136 183 G HN 0.338 nan 8.290 nan 0.000 0.618 184 G N -0.254 108.561 108.800 0.026 0.000 3.355 184 G HA2 0.335 4.295 3.960 -0.000 0.000 0.198 184 G HA3 0.335 4.295 3.960 -0.000 0.000 0.198 184 G C 0.539 175.460 174.900 0.036 0.000 1.540 184 G CA 0.823 45.940 45.100 0.028 0.000 0.796 184 G HN 0.943 nan 8.290 nan 0.000 0.900 185 Q N 0.992 120.820 119.800 0.046 0.000 2.368 185 Q HA 0.703 5.043 4.340 -0.000 0.000 0.237 185 Q C -0.333 175.706 176.000 0.066 0.000 0.987 185 Q CA -0.116 55.724 55.803 0.062 0.000 0.896 185 Q CB 1.473 30.260 28.738 0.082 0.000 1.241 185 Q HN 0.071 nan 8.270 nan 0.000 0.485 186 S N -0.142 115.605 115.700 0.079 0.000 2.593 186 S HA 0.588 5.058 4.470 -0.000 0.000 0.297 186 S C 0.422 175.097 174.600 0.125 0.000 1.112 186 S CA -0.167 58.082 58.200 0.082 0.000 1.043 186 S CB 1.194 64.437 63.200 0.071 0.000 1.054 186 S HN 0.778 nan 8.310 nan 0.000 0.516 187 A N 3.066 125.956 122.820 0.115 0.000 2.119 187 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 187 A C 1.773 179.489 177.584 0.221 0.000 1.153 187 A CA 0.903 53.044 52.037 0.173 0.000 0.692 187 A CB -0.549 18.512 19.000 0.101 0.000 0.799 187 A HN 0.765 nan 8.150 nan 0.000 0.458 188 L N -0.413 120.893 121.223 0.137 0.000 2.109 188 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 188 L C 2.348 179.275 176.870 0.095 0.000 1.086 188 L CA 1.787 56.688 54.840 0.103 0.000 0.760 188 L CB -0.455 41.644 42.059 0.066 0.000 0.910 188 L HN 0.374 nan 8.230 nan 0.000 0.437 189 R N -0.666 119.899 120.500 0.110 0.000 2.096 189 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 189 R C 2.273 178.651 176.300 0.130 0.000 1.127 189 R CA 1.823 57.982 56.100 0.098 0.000 0.968 189 R CB -0.854 29.503 30.300 0.094 0.000 0.861 189 R HN 0.454 nan 8.270 nan 0.000 0.440 190 F N 1.182 121.164 119.950 0.053 0.000 2.008 190 F HA -0.309 4.218 4.527 -0.000 0.000 0.297 190 F C 2.176 178.005 175.800 0.048 0.000 1.156 190 F CA 2.170 60.207 58.000 0.062 0.000 1.191 190 F CB -1.110 37.949 39.000 0.097 0.000 0.955 190 F HN 0.088 nan 8.300 nan 0.000 0.497 191 A N 1.082 123.652 122.820 -0.416 0.000 1.841 191 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 191 A C 2.399 179.842 177.584 -0.235 0.000 1.199 191 A CA 1.821 53.540 52.037 -0.530 0.000 0.621 191 A CB -1.075 17.772 19.000 -0.255 0.000 0.835 191 A HN 0.486 nan 8.150 nan 0.000 0.445 192 R N -0.714 119.729 120.500 -0.094 0.000 2.196 192 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 192 R C 2.106 178.376 176.300 -0.049 0.000 1.121 192 R CA 2.374 58.447 56.100 -0.045 0.000 0.930 192 R CB -1.189 29.106 30.300 -0.008 0.000 0.890 192 R HN 0.618 nan 8.270 nan 0.000 0.435 193 L N -0.408 120.786 121.223 -0.048 0.000 2.249 193 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 193 L C 2.627 179.465 176.870 -0.053 0.000 1.090 193 L CA 0.708 55.530 54.840 -0.030 0.000 0.802 193 L CB -0.121 41.934 42.059 -0.008 0.000 0.947 193 L HN 0.067 nan 8.230 nan 0.000 0.453 194 R N -0.329 120.094 120.500 -0.129 0.000 2.062 194 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 194 R C 2.071 178.284 176.300 -0.145 0.000 1.136 194 R CA 1.548 57.546 56.100 -0.169 0.000 0.948 194 R CB -0.245 29.825 30.300 -0.385 0.000 0.845 194 R HN 0.158 nan 8.270 nan 0.000 0.430 195 M N 0.611 120.086 119.600 -0.209 0.000 2.706 195 M HA -0.099 4.381 4.480 -0.000 0.000 0.251 195 M C 1.167 177.486 176.300 0.031 0.000 1.070 195 M CA 1.318 56.553 55.300 -0.108 0.000 1.073 195 M CB -0.307 32.217 32.600 -0.127 0.000 1.449 195 M HN 0.339 nan 8.290 nan 0.000 0.531 196 E N -0.879 119.347 120.200 0.043 0.000 2.391 196 E HA -0.018 4.332 4.350 -0.000 0.000 0.206 196 E C 1.799 178.474 176.600 0.126 0.000 0.851 196 E CA -0.106 56.358 56.400 0.106 0.000 1.059 196 E CB 0.583 30.311 29.700 0.047 0.000 1.065 196 E HN 0.096 nan 8.360 nan 0.000 0.512 197 K N 1.152 121.603 120.400 0.086 0.000 2.001 197 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 197 K C 2.220 178.935 176.600 0.193 0.000 1.050 197 K CA 1.429 57.782 56.287 0.109 0.000 0.934 197 K CB -0.315 32.218 32.500 0.054 0.000 0.718 197 K HN 0.072 nan 8.250 nan 0.000 0.443 198 R N -0.098 120.509 120.500 0.179 0.000 2.083 198 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 198 R C 2.441 178.966 176.300 0.376 0.000 1.137 198 R CA 1.604 57.875 56.100 0.285 0.000 0.951 198 R CB -0.304 30.128 30.300 0.220 0.000 0.851 198 R HN 0.296 nan 8.270 nan 0.000 0.434 199 H N 0.566 119.740 119.070 0.173 0.000 2.270 199 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 199 H C 1.528 176.944 175.328 0.145 0.000 1.077 199 H CA 2.010 58.145 56.048 0.145 0.000 1.294 199 H CB -0.441 29.372 29.762 0.085 0.000 1.371 199 H HN 0.183 nan 8.280 nan 0.000 0.491 200 N N -0.366 118.485 118.700 0.251 0.000 2.519 200 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 200 N C 1.463 177.093 175.510 0.200 0.000 1.062 200 N CA 0.822 53.956 53.050 0.140 0.000 0.910 200 N CB -0.239 38.304 38.487 0.093 0.000 0.958 200 N HN 0.479 nan 8.380 nan 0.000 0.445 201 Y N -0.523 119.865 120.300 0.146 0.000 2.301 201 Y HA 0.047 4.597 4.550 -0.000 0.000 0.295 201 Y C 1.853 177.844 175.900 0.152 0.000 1.126 201 Y CA 0.589 58.777 58.100 0.147 0.000 1.154 201 Y CB -0.150 38.383 38.460 0.121 0.000 1.075 201 Y HN -0.148 nan 8.280 nan 0.000 0.534 202 V N 2.253 122.201 119.914 0.057 0.000 2.469 202 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 202 V C 2.513 178.603 176.094 -0.007 0.000 1.064 202 V CA 2.228 64.505 62.300 -0.037 0.000 1.066 202 V CB -0.916 30.999 31.823 0.154 0.000 0.667 202 V HN 0.429 nan 8.190 nan 0.000 0.461 203 R N 0.654 121.196 120.500 0.071 0.000 2.091 203 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 203 R C 2.391 178.688 176.300 -0.005 0.000 1.136 203 R CA 2.084 58.214 56.100 0.051 0.000 0.959 203 R CB -0.268 30.058 30.300 0.044 0.000 0.856 203 R HN 0.431 nan 8.270 nan 0.000 0.437 204 K N 0.139 120.514 120.400 -0.042 0.000 2.296 204 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 204 K C 1.853 178.442 176.600 -0.018 0.000 1.048 204 K CA 0.746 56.981 56.287 -0.088 0.000 0.966 204 K CB 0.286 32.683 32.500 -0.171 0.000 0.754 204 K HN 0.100 nan 8.250 nan 0.000 0.466 205 V N 1.118 121.029 119.914 -0.006 0.000 2.307 205 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 205 V C 2.366 178.511 176.094 0.084 0.000 1.045 205 V CA 2.004 64.378 62.300 0.123 0.000 1.024 205 V CB -0.511 31.233 31.823 -0.131 0.000 0.651 205 V HN 0.382 nan 8.190 nan 0.000 0.449 206 A N -0.160 122.666 122.820 0.009 0.000 1.933 206 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 206 A C 2.148 179.782 177.584 0.083 0.000 1.175 206 A CA 2.041 54.128 52.037 0.083 0.000 0.628 206 A CB -0.477 18.633 19.000 0.182 0.000 0.814 206 A HN 0.610 nan 8.150 nan 0.000 0.444 207 E N -0.015 120.188 120.200 0.005 0.000 2.012 207 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 207 E C 1.773 178.277 176.600 -0.160 0.000 1.007 207 E CA 2.265 58.627 56.400 -0.063 0.000 0.816 207 E CB -0.511 29.133 29.700 -0.092 0.000 0.762 207 E HN 0.474 nan 8.360 nan 0.000 0.451 208 T N 0.095 114.492 114.554 -0.262 0.000 3.163 208 T HA 0.139 4.489 4.350 -0.000 0.000 0.260 208 T C 1.445 175.719 174.700 -0.711 0.000 1.156 208 T CA 0.598 62.349 62.100 -0.582 0.000 1.072 208 T CB -0.016 68.390 68.868 -0.770 0.000 0.937 208 T HN 0.322 nan 8.240 nan 0.000 0.528 209 A N 0.995 123.650 122.820 -0.276 0.000 1.878 209 A HA 0.145 4.465 4.320 -0.000 0.000 0.213 209 A C 2.392 180.004 177.584 0.046 0.000 1.192 209 A CA 0.542 52.578 52.037 -0.002 0.000 0.619 209 A CB -0.651 18.507 19.000 0.264 0.000 0.837 209 A HN 0.345 nan 8.150 nan 0.000 0.446 210 V N -0.075 119.865 119.914 0.043 0.000 2.626 210 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 210 V C 2.584 178.638 176.094 -0.066 0.000 1.067 210 V CA 2.101 64.424 62.300 0.038 0.000 1.081 210 V CB -0.644 31.202 31.823 0.039 0.000 0.686 210 V HN 0.572 nan 8.190 nan 0.000 0.468 211 Q N -0.806 118.887 119.800 -0.177 0.000 2.172 211 Q HA 0.010 4.350 4.340 -0.000 0.000 0.200 211 Q C 1.825 177.650 176.000 -0.291 0.000 0.964 211 Q CA 1.169 56.833 55.803 -0.233 0.000 0.855 211 Q CB 0.042 28.593 28.738 -0.312 0.000 0.918 211 Q HN 0.366 nan 8.270 nan 0.000 0.444 212 L N -1.532 119.425 121.223 -0.443 0.000 2.616 212 L HA 0.214 4.553 4.340 -0.000 0.000 0.229 212 L C 0.528 176.998 176.870 -0.666 0.000 1.110 212 L CA 0.861 55.317 54.840 -0.640 0.000 0.884 212 L CB -0.041 41.429 42.059 -0.982 0.000 1.115 212 L HN 0.285 nan 8.230 nan 0.000 0.481 213 F N -1.238 118.686 119.950 -0.044 0.000 2.658 213 F HA 0.260 4.787 4.527 -0.000 0.000 0.293 213 F C 1.047 176.840 175.800 -0.011 0.000 0.986 213 F CA -0.287 57.710 58.000 -0.005 0.000 1.182 213 F CB 1.370 40.387 39.000 0.028 0.000 0.965 213 F HN -0.257 nan 8.300 nan 0.000 0.659 214 I N 1.473 122.137 120.570 0.157 0.000 2.306 214 I HA 0.393 4.562 4.170 -0.000 0.000 0.288 214 I C -0.916 175.215 176.117 0.022 0.000 1.036 214 I CA 0.055 61.400 61.300 0.074 0.000 1.221 214 I CB 0.406 38.438 38.000 0.054 0.000 1.385 214 I HN -0.092 nan 8.210 nan 0.000 0.472 215 S N 5.412 121.122 115.700 0.016 0.000 2.707 215 S HA 0.689 5.159 4.470 -0.000 0.000 0.312 215 S C 0.008 174.608 174.600 -0.000 0.000 1.116 215 S CA -0.140 58.057 58.200 -0.005 0.000 1.078 215 S CB 1.431 64.624 63.200 -0.010 0.000 0.997 215 S HN 1.131 nan 8.310 nan 0.000 0.477 216 G N 3.319 112.116 108.800 -0.006 0.000 2.689 216 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.273 216 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.273 216 G C -0.095 174.803 174.900 -0.003 0.000 1.062 216 G CA -0.149 44.949 45.100 -0.005 0.000 1.279 216 G HN 0.764 nan 8.290 nan 0.000 0.547 217 D N -1.599 118.798 120.400 -0.005 0.000 2.394 217 D HA -0.183 4.457 4.640 -0.000 0.000 0.169 217 D C 0.870 177.167 176.300 -0.005 0.000 1.214 217 D CA 2.508 56.505 54.000 -0.006 0.000 1.131 217 D CB -0.821 39.976 40.800 -0.005 0.000 1.157 217 D HN 0.987 nan 8.370 nan 0.000 0.455 218 K N -1.083 119.316 120.400 -0.001 0.000 2.533 218 K HA 0.614 4.934 4.320 -0.000 0.000 0.284 218 K C -1.357 175.249 176.600 0.010 0.000 1.025 218 K CA -0.591 55.696 56.287 -0.001 0.000 0.900 218 K CB 2.345 34.844 32.500 -0.003 0.000 1.519 218 K HN -0.041 nan 8.250 nan 0.000 0.432 219 V N 1.351 121.269 119.914 0.007 0.000 2.546 219 V HA 0.370 4.489 4.120 -0.000 0.000 0.284 219 V C 0.238 176.348 176.094 0.026 0.000 1.050 219 V CA -0.344 61.971 62.300 0.024 0.000 0.981 219 V CB 1.163 32.987 31.823 0.002 0.000 0.990 219 V HN 0.873 nan 8.190 nan 0.000 0.474 220 N N 3.107 121.846 118.700 0.064 0.000 2.236 220 N HA 0.084 4.824 4.740 -0.000 0.000 0.196 220 N C 0.328 175.878 175.510 0.068 0.000 1.114 220 N CA 0.449 53.536 53.050 0.061 0.000 0.859 220 N CB 0.185 38.714 38.487 0.070 0.000 0.982 220 N HN 0.700 nan 8.380 nan 0.000 0.493 221 V N -3.373 116.574 119.914 0.055 0.000 4.735 221 V HA 0.903 5.022 4.120 -0.000 0.000 0.274 221 V C 0.706 176.706 176.094 -0.155 0.000 1.331 221 V CA -0.324 61.953 62.300 -0.039 0.000 0.760 221 V CB 0.386 32.142 31.823 -0.112 0.000 1.280 221 V HN 0.106 nan 8.190 nan 0.000 0.416 222 A N -2.075 120.551 122.820 -0.323 0.000 2.353 222 A HA 0.635 4.955 4.320 -0.000 0.000 0.211 222 A C 0.645 177.883 177.584 -0.576 0.000 2.295 222 A CA 0.610 52.422 52.037 -0.374 0.000 1.379 222 A CB -0.582 18.211 19.000 -0.345 0.000 0.809 222 A HN 1.556 nan 8.150 nan 0.000 0.491 223 G N -0.801 107.641 108.800 -0.596 0.000 2.508 223 G HA2 0.477 4.437 3.960 -0.000 0.000 0.167 223 G HA3 0.477 4.437 3.960 -0.000 0.000 0.167 223 G C 0.065 174.791 174.900 -0.290 0.000 1.534 223 G CA 0.192 44.975 45.100 -0.528 0.000 0.707 223 G HN 0.842 nan 8.290 nan 0.000 0.717 224 L N 0.525 121.530 121.223 -0.364 0.000 2.827 224 L HA -0.102 4.238 4.340 -0.000 0.000 0.637 224 L C -0.520 176.178 176.870 -0.287 0.000 1.007 224 L CA -0.029 54.591 54.840 -0.366 0.000 1.336 224 L CB -1.835 40.078 42.059 -0.243 0.000 1.826 224 L HN 0.192 nan 8.230 nan 0.000 0.871 225 V N 5.736 125.360 119.914 -0.483 0.000 2.435 225 V HA 0.500 4.619 4.120 -0.000 0.000 0.290 225 V C 0.592 176.605 176.094 -0.135 0.000 1.030 225 V CA -0.633 61.469 62.300 -0.329 0.000 0.881 225 V CB 2.003 33.511 31.823 -0.524 0.000 0.983 225 V HN 0.450 nan 8.190 nan 0.000 0.445 226 L N 4.619 125.835 121.223 -0.012 0.000 2.296 226 L HA 0.884 5.224 4.340 -0.000 0.000 0.286 226 L C 0.110 177.027 176.870 0.079 0.000 1.023 226 L CA -0.425 54.435 54.840 0.033 0.000 0.812 226 L CB 1.488 43.565 42.059 0.029 0.000 1.223 226 L HN 0.702 nan 8.230 nan 0.000 0.421 227 A N 2.381 125.261 122.820 0.100 0.000 2.371 227 A HA 0.990 5.310 4.320 -0.000 0.000 0.311 227 A C -0.210 177.429 177.584 0.092 0.000 1.068 227 A CA -0.286 51.819 52.037 0.114 0.000 0.744 227 A CB 1.917 21.017 19.000 0.166 0.000 1.239 227 A HN 0.820 nan 8.150 nan 0.000 0.435 228 G N 0.165 109.028 108.800 0.105 0.000 2.519 228 G HA2 0.603 4.563 3.960 -0.000 0.000 0.292 228 G HA3 0.603 4.563 3.960 -0.000 0.000 0.292 228 G C -0.215 174.782 174.900 0.162 0.000 1.507 228 G CA 0.150 45.334 45.100 0.142 0.000 0.806 228 G HN 1.584 nan 8.290 nan 0.000 0.523 229 S N 0.038 115.869 115.700 0.218 0.000 2.658 229 S HA 0.510 4.980 4.470 -0.000 0.000 0.249 229 S C 1.158 175.826 174.600 0.113 0.000 1.363 229 S CA 0.332 58.637 58.200 0.175 0.000 0.964 229 S CB 0.358 63.695 63.200 0.227 0.000 0.973 229 S HN 2.225 nan 8.310 nan 0.000 0.588 230 A N 0.577 123.410 122.820 0.021 0.000 2.573 230 A HA 0.315 4.634 4.320 -0.000 0.000 0.250 230 A C 0.622 178.106 177.584 -0.166 0.000 1.049 230 A CA 0.440 52.446 52.037 -0.052 0.000 0.767 230 A CB -1.323 17.641 19.000 -0.061 0.000 0.965 230 A HN 0.924 nan 8.150 nan 0.000 0.514 231 D N 0.248 120.589 120.400 -0.098 0.000 2.911 231 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 231 D C 0.178 176.416 176.300 -0.103 0.000 1.041 231 D CA 1.812 55.735 54.000 -0.129 0.000 1.013 231 D CB -1.722 38.956 40.800 -0.202 0.000 1.093 231 D HN 0.522 nan 8.370 nan 0.000 0.431 232 F N 0.584 120.557 119.950 0.038 0.000 2.710 232 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 232 F C 2.110 177.924 175.800 0.023 0.000 1.137 232 F CA 0.957 58.985 58.000 0.046 0.000 1.444 232 F CB 0.093 39.133 39.000 0.067 0.000 1.111 232 F HN 0.167 nan 8.300 nan 0.000 0.580 233 K N -2.066 118.443 120.400 0.182 0.000 2.287 233 K HA 0.126 4.446 4.320 -0.000 0.000 0.199 233 K C 1.551 178.213 176.600 0.104 0.000 1.061 233 K CA 0.895 57.251 56.287 0.115 0.000 0.976 233 K CB -0.774 31.780 32.500 0.090 0.000 0.898 233 K HN -0.121 nan 8.250 nan 0.000 0.492 234 T N 1.696 116.300 114.554 0.084 0.000 3.098 234 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 234 T C 1.403 176.146 174.700 0.073 0.000 1.145 234 T CA 1.372 63.513 62.100 0.069 0.000 1.092 234 T CB -0.039 68.852 68.868 0.038 0.000 0.908 234 T HN 0.385 nan 8.240 nan 0.000 0.526 235 E N -0.260 119.996 120.200 0.093 0.000 2.251 235 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 235 E C 1.809 178.487 176.600 0.130 0.000 0.964 235 E CA 0.087 56.547 56.400 0.100 0.000 0.868 235 E CB 0.091 29.866 29.700 0.125 0.000 0.828 235 E HN 0.294 nan 8.360 nan 0.000 0.481 236 L N -0.320 120.980 121.223 0.128 0.000 2.200 236 L HA 0.137 4.477 4.340 -0.000 0.000 0.200 236 L C 2.198 179.219 176.870 0.252 0.000 1.072 236 L CA 1.327 56.213 54.840 0.078 0.000 0.787 236 L CB -0.600 41.383 42.059 -0.126 0.000 0.957 236 L HN 0.023 nan 8.230 nan 0.000 0.459 237 S N -0.348 115.502 115.700 0.249 0.000 2.359 237 S HA -0.281 4.189 4.470 -0.000 0.000 0.223 237 S C 1.447 176.214 174.600 0.278 0.000 1.039 237 S CA 1.552 59.975 58.200 0.371 0.000 1.042 237 S CB -0.365 62.963 63.200 0.214 0.000 0.915 237 S HN 0.596 nan 8.310 nan 0.000 0.439 238 Q N 1.608 121.513 119.800 0.175 0.000 3.150 238 Q HA 0.358 4.698 4.340 -0.000 0.000 0.297 238 Q C -0.812 175.265 176.000 0.128 0.000 1.382 238 Q CA -0.227 55.648 55.803 0.119 0.000 1.059 238 Q CB 0.054 28.838 28.738 0.076 0.000 1.559 238 Q HN 0.344 nan 8.270 nan 0.000 0.548 239 S N 0.812 116.614 115.700 0.171 0.000 2.547 239 S HA 0.305 4.775 4.470 -0.000 0.000 0.281 239 S C -0.259 174.425 174.600 0.141 0.000 1.118 239 S CA -0.841 57.459 58.200 0.165 0.000 0.947 239 S CB 1.425 64.749 63.200 0.207 0.000 1.053 239 S HN 0.333 nan 8.310 nan 0.000 0.482 240 D N 2.629 123.098 120.400 0.115 0.000 2.368 240 D HA 0.157 4.796 4.640 -0.000 0.000 0.250 240 D C 0.759 177.111 176.300 0.085 0.000 1.142 240 D CA 0.858 54.908 54.000 0.082 0.000 0.925 240 D CB -0.116 40.727 40.800 0.071 0.000 0.896 240 D HN 0.628 nan 8.370 nan 0.000 0.525 241 M N -1.305 118.370 119.600 0.126 0.000 2.251 241 M HA 0.171 4.651 4.480 -0.000 0.000 0.308 241 M C -0.336 176.069 176.300 0.176 0.000 0.967 241 M CA -0.198 55.176 55.300 0.122 0.000 1.103 241 M CB 1.286 33.960 32.600 0.122 0.000 1.815 241 M HN -0.081 nan 8.290 nan 0.000 0.623 242 F N 2.909 122.886 119.950 0.045 0.000 2.310 242 F HA 0.356 4.882 4.527 -0.000 0.000 0.365 242 F C -0.335 175.486 175.800 0.036 0.000 1.080 242 F CA -0.871 57.156 58.000 0.044 0.000 1.187 242 F CB -0.065 38.971 39.000 0.060 0.000 1.465 242 F HN 0.176 nan 8.300 nan 0.000 0.496 243 D N 2.297 122.517 120.400 -0.300 0.000 3.719 243 D HA 0.389 5.028 4.640 -0.000 0.000 0.236 243 D C -0.438 175.680 176.300 -0.303 0.000 1.496 243 D CA -0.234 53.536 54.000 -0.383 0.000 1.057 243 D CB 0.680 41.372 40.800 -0.181 0.000 1.296 243 D HN 0.368 nan 8.370 nan 0.000 0.627 244 Q N -1.000 118.693 119.800 -0.178 0.000 0.850 244 Q HA -0.232 4.108 4.340 -0.000 0.000 0.309 244 Q C 1.026 176.943 176.000 -0.138 0.000 1.059 244 Q CA 1.330 57.060 55.803 -0.121 0.000 0.524 244 Q CB -0.852 27.836 28.738 -0.084 0.000 5.020 244 Q HN 0.400 nan 8.270 nan 0.000 0.398 245 R N 0.274 120.717 120.500 -0.095 0.000 2.105 245 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 245 R C 2.097 178.331 176.300 -0.110 0.000 1.135 245 R CA 2.145 58.195 56.100 -0.083 0.000 0.967 245 R CB -0.584 29.685 30.300 -0.051 0.000 0.861 245 R HN 0.442 nan 8.270 nan 0.000 0.442 246 L N 0.424 121.568 121.223 -0.133 0.000 2.079 246 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 246 L C 2.732 179.477 176.870 -0.208 0.000 1.081 246 L CA 1.581 56.348 54.840 -0.122 0.000 0.752 246 L CB -0.580 41.458 42.059 -0.036 0.000 0.896 246 L HN 0.329 nan 8.230 nan 0.000 0.433 247 Q N -0.128 119.438 119.800 -0.390 0.000 2.226 247 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 247 Q C 1.535 177.451 176.000 -0.141 0.000 0.975 247 Q CA 1.446 57.039 55.803 -0.350 0.000 0.866 247 Q CB 0.166 28.682 28.738 -0.369 0.000 0.915 247 Q HN 0.404 nan 8.270 nan 0.000 0.440 248 S N -0.028 115.599 115.700 -0.121 0.000 2.614 248 S HA 0.170 4.640 4.470 -0.000 0.000 0.230 248 S C 0.383 174.946 174.600 -0.062 0.000 0.952 248 S CA -0.219 57.938 58.200 -0.073 0.000 0.949 248 S CB 0.408 63.568 63.200 -0.067 0.000 0.786 248 S HN 0.193 nan 8.310 nan 0.000 0.478 249 K N 0.958 121.317 120.400 -0.068 0.000 2.438 249 K HA 0.258 4.577 4.320 -0.000 0.000 0.206 249 K C -0.169 176.388 176.600 -0.072 0.000 1.081 249 K CA 0.089 56.330 56.287 -0.077 0.000 1.053 249 K CB 0.924 33.362 32.500 -0.103 0.000 0.908 249 K HN 0.147 nan 8.250 nan 0.000 0.556 250 V N 2.645 122.538 119.914 -0.034 0.000 2.488 250 V HA 0.041 4.160 4.120 -0.000 0.000 0.277 250 V C 1.260 177.349 176.094 -0.008 0.000 1.046 250 V CA -0.043 62.246 62.300 -0.018 0.000 0.986 250 V CB 1.094 32.939 31.823 0.038 0.000 0.989 250 V HN 0.018 nan 8.190 nan 0.000 0.475 251 L N 3.660 124.877 121.223 -0.010 0.000 2.362 251 L HA 0.391 4.730 4.340 -0.000 0.000 0.204 251 L C 0.800 177.691 176.870 0.036 0.000 1.060 251 L CA 1.283 56.140 54.840 0.028 0.000 0.827 251 L CB -0.245 41.859 42.059 0.075 0.000 1.027 251 L HN 0.673 nan 8.230 nan 0.000 0.474 252 K N -0.923 119.492 120.400 0.024 0.000 2.512 252 K HA 0.565 4.885 4.320 -0.000 0.000 0.263 252 K C -1.528 175.093 176.600 0.036 0.000 0.966 252 K CA -0.635 55.675 56.287 0.037 0.000 0.851 252 K CB 1.799 34.332 32.500 0.054 0.000 1.395 252 K HN -0.124 nan 8.250 nan 0.000 0.440 253 L N 1.420 122.672 121.223 0.047 0.000 2.331 253 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 253 L C -0.899 176.010 176.870 0.065 0.000 1.015 253 L CA -1.226 53.648 54.840 0.056 0.000 0.807 253 L CB 2.070 44.160 42.059 0.052 0.000 1.293 253 L HN 0.298 nan 8.230 nan 0.000 0.451 254 V N -0.059 119.899 119.914 0.073 0.000 2.655 254 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 254 V C -1.445 174.683 176.094 0.056 0.000 1.082 254 V CA -0.870 61.472 62.300 0.069 0.000 0.899 254 V CB 1.867 33.751 31.823 0.102 0.000 1.014 254 V HN 0.566 nan 8.190 nan 0.000 0.429 255 D N 5.298 125.717 120.400 0.033 0.000 2.295 255 D HA 0.569 5.209 4.640 -0.000 0.000 0.248 255 D C -0.096 176.205 176.300 0.002 0.000 1.154 255 D CA 0.243 54.259 54.000 0.026 0.000 0.857 255 D CB 1.495 42.303 40.800 0.014 0.000 1.117 255 D HN 0.630 nan 8.370 nan 0.000 0.468 256 I N -1.692 118.887 120.570 0.015 0.000 2.646 256 I HA 0.401 4.570 4.170 -0.000 0.000 0.299 256 I C 0.654 176.774 176.117 0.004 0.000 1.036 256 I CA -0.809 60.472 61.300 -0.032 0.000 1.074 256 I CB 2.204 40.205 38.000 0.003 0.000 1.258 256 I HN -0.081 nan 8.210 nan 0.000 0.430 257 S N 1.948 117.620 115.700 -0.047 0.000 2.501 257 S HA 0.183 4.652 4.470 -0.000 0.000 0.220 257 S C 0.970 175.713 174.600 0.239 0.000 0.997 257 S CA 0.151 58.393 58.200 0.070 0.000 0.919 257 S CB -0.168 63.062 63.200 0.051 0.000 0.778 257 S HN 0.646 nan 8.310 nan 0.000 0.523 258 Y N 1.506 121.828 120.300 0.036 0.000 3.204 258 Y HA 0.434 4.984 4.550 -0.000 0.000 0.213 258 Y C 1.515 177.432 175.900 0.028 0.000 0.893 258 Y CA 0.009 58.126 58.100 0.029 0.000 0.952 258 Y CB -0.356 38.119 38.460 0.025 0.000 1.106 258 Y HN 0.376 nan 8.280 nan 0.000 0.467 259 G N -1.265 107.678 108.800 0.238 0.000 2.375 259 G HA2 0.355 4.315 3.960 -0.000 0.000 0.663 259 G HA3 0.355 4.315 3.960 -0.000 0.000 0.663 259 G C -0.346 174.595 174.900 0.067 0.000 1.391 259 G CA -0.560 44.604 45.100 0.107 0.000 0.949 259 G HN 1.192 nan 8.290 nan 0.000 0.646 260 G N -0.070 108.742 108.800 0.019 0.000 2.641 260 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.254 260 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.254 260 G C 0.890 175.848 174.900 0.095 0.000 1.315 260 G CA 0.962 46.068 45.100 0.011 0.000 0.907 260 G HN 1.522 nan 8.290 nan 0.000 0.572 261 E N 0.001 120.260 120.200 0.099 0.000 2.331 261 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 261 E C 2.255 178.928 176.600 0.121 0.000 1.008 261 E CA 0.972 57.479 56.400 0.177 0.000 0.843 261 E CB -0.071 29.704 29.700 0.126 0.000 0.761 261 E HN 0.380 nan 8.360 nan 0.000 0.507 262 N N 0.368 119.112 118.700 0.072 0.000 2.109 262 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 262 N C 1.640 177.267 175.510 0.195 0.000 1.034 262 N CA 1.466 54.542 53.050 0.044 0.000 0.846 262 N CB -0.264 38.161 38.487 -0.103 0.000 1.010 262 N HN 0.159 nan 8.380 nan 0.000 0.425 263 G N -1.621 107.326 108.800 0.245 0.000 3.141 263 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.218 263 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.218 263 G C 0.831 175.863 174.900 0.221 0.000 1.170 263 G CA -0.230 45.035 45.100 0.276 0.000 0.769 263 G HN 0.308 nan 8.290 nan 0.000 0.546 264 F N 1.220 121.182 119.950 0.021 0.000 2.317 264 F HA 0.214 4.741 4.527 -0.000 0.000 0.293 264 F C 1.894 177.624 175.800 -0.117 0.000 1.085 264 F CA 0.111 58.079 58.000 -0.053 0.000 1.390 264 F CB -0.177 38.788 39.000 -0.058 0.000 1.077 264 F HN 0.014 nan 8.300 nan 0.000 0.517 265 N N 0.900 119.414 118.700 -0.310 0.000 2.084 265 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 265 N C 1.949 177.337 175.510 -0.202 0.000 1.030 265 N CA 1.469 54.293 53.050 -0.376 0.000 0.849 265 N CB -0.602 37.764 38.487 -0.202 0.000 1.012 265 N HN 0.493 nan 8.380 nan 0.000 0.423 266 Q N 0.010 119.782 119.800 -0.047 0.000 2.226 266 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 266 Q C 1.535 177.526 176.000 -0.015 0.000 0.975 266 Q CA 1.267 57.057 55.803 -0.021 0.000 0.866 266 Q CB -0.024 28.714 28.738 -0.000 0.000 0.915 266 Q HN 0.372 nan 8.270 nan 0.000 0.440 267 A N -0.239 122.591 122.820 0.017 0.000 2.168 267 A HA -0.028 4.291 4.320 -0.000 0.000 0.215 267 A C 1.656 179.296 177.584 0.093 0.000 1.152 267 A CA 0.585 52.699 52.037 0.129 0.000 0.716 267 A CB -0.171 19.003 19.000 0.290 0.000 0.794 267 A HN 0.412 nan 8.150 nan 0.000 0.465 268 I N -1.335 119.138 120.570 -0.161 0.000 2.556 268 I HA -0.081 4.088 4.170 -0.000 0.000 0.251 268 I C 2.226 178.308 176.117 -0.058 0.000 1.105 268 I CA 0.650 61.841 61.300 -0.181 0.000 1.436 268 I CB -0.431 37.322 38.000 -0.411 0.000 1.139 268 I HN 0.257 nan 8.210 nan 0.000 0.438 269 E N 1.081 121.231 120.200 -0.083 0.000 2.097 269 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 269 E C 2.100 178.695 176.600 -0.007 0.000 1.000 269 E CA 1.205 57.577 56.400 -0.045 0.000 0.804 269 E CB 0.002 29.673 29.700 -0.048 0.000 0.740 269 E HN 0.293 nan 8.360 nan 0.000 0.454 270 L N 0.540 121.770 121.223 0.011 0.000 2.240 270 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 270 L C 2.529 179.437 176.870 0.063 0.000 1.106 270 L CA 1.551 56.410 54.840 0.032 0.000 0.793 270 L CB -0.994 41.085 42.059 0.033 0.000 0.927 270 L HN 0.189 nan 8.230 nan 0.000 0.446 271 S N -2.218 113.545 115.700 0.104 0.000 2.439 271 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 271 S C 1.887 176.535 174.600 0.079 0.000 1.029 271 S CA 0.962 59.245 58.200 0.138 0.000 0.946 271 S CB -0.322 63.058 63.200 0.300 0.000 0.797 271 S HN 0.297 nan 8.310 nan 0.000 0.504 272 T N 2.312 116.893 114.554 0.046 0.000 2.731 272 T HA -0.269 4.081 4.350 -0.000 0.000 0.263 272 T C 1.571 176.282 174.700 0.018 0.000 1.033 272 T CA 2.305 64.410 62.100 0.008 0.000 1.160 272 T CB -0.756 68.113 68.868 0.002 0.000 0.849 272 T HN 0.640 nan 8.240 nan 0.000 0.469 273 E N -0.112 120.111 120.200 0.038 0.000 2.097 273 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 273 E C 2.010 178.652 176.600 0.070 0.000 1.000 273 E CA 1.099 57.530 56.400 0.051 0.000 0.804 273 E CB -0.265 29.463 29.700 0.046 0.000 0.740 273 E HN 0.354 nan 8.360 nan 0.000 0.454 274 V N -0.612 119.343 119.914 0.068 0.000 2.949 274 V HA -0.064 4.055 4.120 -0.000 0.000 0.245 274 V C 1.782 177.943 176.094 0.113 0.000 1.086 274 V CA 0.530 62.885 62.300 0.091 0.000 1.097 274 V CB -0.114 31.759 31.823 0.084 0.000 0.762 274 V HN 0.190 nan 8.190 nan 0.000 0.470 275 L N 0.813 122.071 121.223 0.059 0.000 2.013 275 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 275 L C 2.274 179.183 176.870 0.064 0.000 1.073 275 L CA 2.047 56.897 54.840 0.016 0.000 0.753 275 L CB -1.273 40.545 42.059 -0.402 0.000 0.890 275 L HN 0.323 nan 8.230 nan 0.000 0.432 276 S N 0.340 116.064 115.700 0.040 0.000 2.845 276 S HA -0.092 4.378 4.470 -0.000 0.000 0.246 276 S C 1.199 175.894 174.600 0.159 0.000 0.987 276 S CA 0.558 58.791 58.200 0.055 0.000 1.012 276 S CB -0.675 62.573 63.200 0.081 0.000 0.793 276 S HN 0.477 nan 8.310 nan 0.000 0.544 277 N N 0.023 118.852 118.700 0.216 0.000 2.382 277 N HA 0.137 4.877 4.740 -0.000 0.000 0.200 277 N C 1.527 177.189 175.510 0.253 0.000 1.122 277 N CA 0.281 53.554 53.050 0.372 0.000 0.870 277 N CB -0.120 38.537 38.487 0.284 0.000 1.176 277 N HN 0.238 nan 8.380 nan 0.000 0.474 278 V N 3.726 123.751 119.914 0.184 0.000 2.250 278 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 278 V C 2.363 178.506 176.094 0.082 0.000 1.060 278 V CA 1.813 64.201 62.300 0.145 0.000 1.030 278 V CB -0.658 31.278 31.823 0.188 0.000 0.643 278 V HN 0.382 nan 8.190 nan 0.000 0.445 279 K N -0.101 120.298 120.400 -0.001 0.000 2.228 279 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 279 K C 2.040 178.595 176.600 -0.076 0.000 1.045 279 K CA 1.990 58.221 56.287 -0.095 0.000 0.931 279 K CB -1.007 31.350 32.500 -0.237 0.000 0.727 279 K HN 0.516 nan 8.250 nan 0.000 0.458 280 F N 1.090 121.068 119.950 0.047 0.000 2.293 280 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 280 F C 2.406 178.220 175.800 0.024 0.000 1.089 280 F CA 0.104 58.125 58.000 0.035 0.000 1.377 280 F CB -0.136 38.889 39.000 0.041 0.000 1.051 280 F HN -0.162 nan 8.300 nan 0.000 0.511 281 I N 0.017 120.712 120.570 0.209 0.000 2.076 281 I HA -0.338 3.832 4.170 -0.000 0.000 0.237 281 I C 2.350 178.515 176.117 0.081 0.000 1.059 281 I CA 1.340 62.715 61.300 0.125 0.000 1.317 281 I CB -0.487 37.569 38.000 0.093 0.000 1.037 281 I HN 0.124 nan 8.210 nan 0.000 0.398 282 Q N 0.160 119.995 119.800 0.058 0.000 2.368 282 Q HA -0.277 4.062 4.340 -0.000 0.000 0.210 282 Q C 1.848 177.856 176.000 0.014 0.000 0.982 282 Q CA 1.475 57.294 55.803 0.028 0.000 0.884 282 Q CB -0.367 28.381 28.738 0.017 0.000 0.933 282 Q HN 0.651 nan 8.270 nan 0.000 0.460 283 E N 1.071 121.294 120.200 0.039 0.000 2.170 283 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 283 E C 1.553 178.152 176.600 -0.002 0.000 0.981 283 E CA 0.528 56.939 56.400 0.018 0.000 0.830 283 E CB 0.252 30.004 29.700 0.087 0.000 0.775 283 E HN 0.187 nan 8.360 nan 0.000 0.470 284 K N 0.645 121.069 120.400 0.040 0.000 2.062 284 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 284 K C 2.224 178.830 176.600 0.009 0.000 1.051 284 K CA 1.064 57.366 56.287 0.025 0.000 0.941 284 K CB -0.051 32.477 32.500 0.046 0.000 0.719 284 K HN -0.019 nan 8.250 nan 0.000 0.440 285 K N 1.170 121.577 120.400 0.012 0.000 2.063 285 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 285 K C 2.000 178.590 176.600 -0.017 0.000 1.048 285 K CA 1.047 57.337 56.287 0.005 0.000 0.928 285 K CB -0.031 32.474 32.500 0.007 0.000 0.713 285 K HN 0.048 nan 8.250 nan 0.000 0.442 286 L N 0.530 121.725 121.223 -0.048 0.000 2.418 286 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 286 L C 1.636 178.417 176.870 -0.149 0.000 1.125 286 L CA 0.454 55.243 54.840 -0.085 0.000 0.835 286 L CB 0.172 42.170 42.059 -0.101 0.000 0.953 286 L HN 0.185 nan 8.230 nan 0.000 0.454 287 I N -1.096 119.366 120.570 -0.180 0.000 3.030 287 I HA -0.049 4.121 4.170 -0.000 0.000 0.270 287 I C 2.330 178.393 176.117 -0.090 0.000 1.211 287 I CA 0.783 61.907 61.300 -0.292 0.000 1.479 287 I CB -0.597 37.160 38.000 -0.405 0.000 1.105 287 I HN 0.339 nan 8.210 nan 0.000 0.447 288 G N 1.297 110.102 108.800 0.009 0.000 2.514 288 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 288 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 288 G C 1.711 176.663 174.900 0.086 0.000 1.198 288 G CA 0.992 46.148 45.100 0.092 0.000 0.780 288 G HN 0.263 nan 8.290 nan 0.000 0.565 289 R N -0.881 119.641 120.500 0.037 0.000 2.091 289 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 289 R C 2.268 178.583 176.300 0.024 0.000 1.136 289 R CA 1.718 57.832 56.100 0.024 0.000 0.959 289 R CB -0.663 29.643 30.300 0.010 0.000 0.856 289 R HN 0.481 nan 8.270 nan 0.000 0.437 290 Y N 0.126 120.353 120.300 -0.121 0.000 2.049 290 Y HA -0.257 4.293 4.550 -0.000 0.000 0.277 290 Y C 1.817 177.642 175.900 -0.124 0.000 1.143 290 Y CA 2.210 60.206 58.100 -0.174 0.000 1.115 290 Y CB -0.636 37.622 38.460 -0.336 0.000 0.975 290 Y HN 0.059 nan 8.280 nan 0.000 0.487 291 F N 0.601 120.602 119.950 0.085 0.000 2.087 291 F HA -0.311 4.216 4.527 -0.000 0.000 0.299 291 F C 1.412 177.104 175.800 -0.181 0.000 1.100 291 F CA 1.389 59.370 58.000 -0.032 0.000 1.226 291 F CB -0.257 38.782 39.000 0.065 0.000 0.983 291 F HN 0.158 nan 8.300 nan 0.000 0.479 292 D N -0.246 120.209 120.400 0.091 0.000 2.346 292 D HA -0.049 4.591 4.640 -0.000 0.000 0.248 292 D C 1.553 177.806 176.300 -0.078 0.000 1.173 292 D CA 0.264 54.259 54.000 -0.008 0.000 0.878 292 D CB -0.126 40.683 40.800 0.016 0.000 0.919 292 D HN 0.301 nan 8.370 nan 0.000 0.513 293 E N -0.181 119.915 120.200 -0.172 0.000 2.079 293 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 293 E C 2.021 178.440 176.600 -0.301 0.000 0.961 293 E CA 0.308 56.596 56.400 -0.186 0.000 0.823 293 E CB 0.136 29.713 29.700 -0.206 0.000 0.789 293 E HN 0.365 nan 8.360 nan 0.000 0.459 294 I N 1.375 121.586 120.570 -0.597 0.000 2.916 294 I HA -0.109 4.061 4.170 -0.000 0.000 0.267 294 I C 1.767 177.690 176.117 -0.324 0.000 1.263 294 I CA 0.463 61.317 61.300 -0.743 0.000 1.471 294 I CB -0.238 37.189 38.000 -0.956 0.000 1.089 294 I HN -0.150 nan 8.210 nan 0.000 0.468 295 S N 0.095 115.673 115.700 -0.203 0.000 2.555 295 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 295 S C 0.674 175.215 174.600 -0.099 0.000 0.978 295 S CA 0.577 58.700 58.200 -0.128 0.000 0.934 295 S CB -0.141 63.005 63.200 -0.090 0.000 0.766 295 S HN 0.413 nan 8.310 nan 0.000 0.533 296 Q N 0.256 119.992 119.800 -0.106 0.000 2.423 296 Q HA 0.329 4.669 4.340 -0.000 0.000 0.278 296 Q C -0.564 175.425 176.000 -0.019 0.000 1.097 296 Q CA -0.652 55.120 55.803 -0.052 0.000 0.809 296 Q CB 1.007 29.723 28.738 -0.037 0.000 1.391 296 Q HN -0.091 nan 8.270 nan 0.000 0.428 297 D N 0.627 121.030 120.400 0.004 0.000 2.351 297 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 297 D C 1.499 177.837 176.300 0.063 0.000 0.968 297 D CA 1.600 55.618 54.000 0.030 0.000 0.899 297 D CB 0.372 41.186 40.800 0.023 0.000 0.907 297 D HN 0.716 nan 8.370 nan 0.000 0.514 298 T N -3.627 110.966 114.554 0.064 0.000 3.146 298 T HA 0.380 4.730 4.350 -0.000 0.000 0.235 298 T C 1.315 176.080 174.700 0.109 0.000 0.985 298 T CA 0.380 62.524 62.100 0.074 0.000 1.265 298 T CB 0.226 69.122 68.868 0.047 0.000 0.946 298 T HN 0.114 nan 8.240 nan 0.000 0.418 299 G N 1.718 110.594 108.800 0.126 0.000 2.662 299 G HA2 0.046 4.006 3.960 -0.000 0.000 0.558 299 G HA3 0.046 4.006 3.960 -0.000 0.000 0.558 299 G C -0.600 174.428 174.900 0.213 0.000 1.081 299 G CA -0.646 44.604 45.100 0.251 0.000 1.261 299 G HN 0.494 nan 8.290 nan 0.000 0.559 300 K N 1.142 121.614 120.400 0.119 0.000 3.129 300 K HA 0.414 4.734 4.320 -0.000 0.000 0.241 300 K C 0.245 176.860 176.600 0.025 0.000 1.239 300 K CA -0.402 55.905 56.287 0.033 0.000 1.239 300 K CB -0.159 32.342 32.500 0.001 0.000 1.347 300 K HN 0.758 nan 8.250 nan 0.000 0.435 301 Y N -1.497 118.744 120.300 -0.098 0.000 2.446 301 Y HA 0.686 5.235 4.550 -0.000 0.000 0.338 301 Y C -0.087 175.716 175.900 -0.162 0.000 1.055 301 Y CA -1.884 56.050 58.100 -0.277 0.000 1.101 301 Y CB 0.892 38.979 38.460 -0.622 0.000 1.221 301 Y HN 0.161 nan 8.280 nan 0.000 0.460 302 C N 3.497 122.769 119.300 -0.046 0.000 3.090 302 C HA 0.943 5.403 4.460 -0.000 0.000 0.305 302 C C -1.066 174.152 174.990 0.381 0.000 1.292 302 C CA -1.474 57.572 59.018 0.047 0.000 1.482 302 C CB 0.659 28.468 27.740 0.115 0.000 1.897 302 C HN 1.229 nan 8.230 nan 0.000 0.469 303 F N 0.482 120.434 119.950 0.003 0.000 2.654 303 F HA 0.861 5.388 4.527 -0.000 0.000 0.308 303 F C 0.175 175.984 175.800 0.015 0.000 1.108 303 F CA 0.004 58.039 58.000 0.058 0.000 0.957 303 F CB 1.396 40.460 39.000 0.106 0.000 1.309 303 F HN 1.762 nan 8.300 nan 0.000 0.446 304 G N 0.995 109.722 108.800 -0.121 0.000 2.526 304 G HA2 0.008 3.968 3.960 -0.000 0.000 0.250 304 G HA3 0.008 3.968 3.960 -0.000 0.000 0.250 304 G C -0.028 174.793 174.900 -0.132 0.000 1.289 304 G CA -0.038 44.922 45.100 -0.235 0.000 0.947 304 G HN 1.738 nan 8.290 nan 0.000 0.517 305 V N -2.744 117.080 119.914 -0.151 0.000 2.341 305 V HA 0.258 4.378 4.120 -0.000 0.000 0.240 305 V C 2.302 178.292 176.094 -0.173 0.000 1.035 305 V CA 2.361 64.564 62.300 -0.161 0.000 1.033 305 V CB -1.070 30.617 31.823 -0.227 0.000 0.678 305 V HN 0.862 nan 8.190 nan 0.000 0.464 306 E N 1.317 121.417 120.200 -0.166 0.000 2.035 306 E HA -0.270 4.080 4.350 -0.000 0.000 0.204 306 E C 1.927 178.476 176.600 -0.086 0.000 1.025 306 E CA 2.480 58.805 56.400 -0.126 0.000 0.835 306 E CB -0.432 29.209 29.700 -0.099 0.000 0.764 306 E HN 0.702 nan 8.360 nan 0.000 0.457 307 D N -0.837 119.522 120.400 -0.069 0.000 2.092 307 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 307 D C 2.020 178.319 176.300 -0.003 0.000 0.994 307 D CA 1.903 55.908 54.000 0.008 0.000 0.828 307 D CB -0.838 40.000 40.800 0.064 0.000 0.963 307 D HN 0.223 nan 8.370 nan 0.000 0.450 308 T N 1.244 115.784 114.554 -0.023 0.000 2.699 308 T HA -0.144 4.205 4.350 -0.000 0.000 0.268 308 T C 2.209 176.852 174.700 -0.095 0.000 1.036 308 T CA 0.768 62.839 62.100 -0.047 0.000 1.147 308 T CB -0.379 68.458 68.868 -0.052 0.000 0.862 308 T HN 0.092 nan 8.240 nan 0.000 0.446 309 L N 0.301 121.471 121.223 -0.090 0.000 1.961 309 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 309 L C 2.670 179.471 176.870 -0.115 0.000 1.075 309 L CA 1.442 56.229 54.840 -0.089 0.000 0.749 309 L CB -0.405 41.579 42.059 -0.124 0.000 0.890 309 L HN 0.093 nan 8.230 nan 0.000 0.433 310 K N 0.097 120.455 120.400 -0.070 0.000 2.152 310 K HA -0.159 4.160 4.320 -0.000 0.000 0.206 310 K C 1.896 178.450 176.600 -0.075 0.000 1.048 310 K CA 1.377 57.634 56.287 -0.049 0.000 0.933 310 K CB -0.221 32.271 32.500 -0.013 0.000 0.721 310 K HN 0.331 nan 8.250 nan 0.000 0.447 311 A N 0.027 122.798 122.820 -0.082 0.000 2.015 311 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 311 A C 1.956 179.459 177.584 -0.135 0.000 1.163 311 A CA 1.191 53.172 52.037 -0.093 0.000 0.646 311 A CB -0.407 18.555 19.000 -0.063 0.000 0.806 311 A HN 0.348 nan 8.150 nan 0.000 0.448 312 L N -0.447 120.647 121.223 -0.215 0.000 2.270 312 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 312 L C 1.960 178.510 176.870 -0.533 0.000 1.104 312 L CA 1.583 56.213 54.840 -0.349 0.000 0.804 312 L CB -0.343 41.440 42.059 -0.459 0.000 0.937 312 L HN 0.442 nan 8.230 nan 0.000 0.450 313 E N -0.433 119.511 120.200 -0.426 0.000 2.204 313 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 313 E C 1.177 177.809 176.600 0.053 0.000 0.989 313 E CA 1.292 57.569 56.400 -0.205 0.000 0.824 313 E CB -0.002 29.680 29.700 -0.030 0.000 0.756 313 E HN 0.624 nan 8.360 nan 0.000 0.477 314 M N -1.730 117.882 119.600 0.021 0.000 2.341 314 M HA 0.458 4.938 4.480 -0.000 0.000 0.221 314 M C 0.870 177.237 176.300 0.113 0.000 0.772 314 M CA -0.482 54.868 55.300 0.083 0.000 1.742 314 M CB -0.377 32.265 32.600 0.069 0.000 1.160 314 M HN -0.198 nan 8.290 nan 0.000 0.870 315 G N 1.495 110.392 108.800 0.162 0.000 2.097 315 G HA2 0.327 4.287 3.960 -0.000 0.000 0.256 315 G HA3 0.327 4.287 3.960 -0.000 0.000 0.256 315 G C 0.185 175.195 174.900 0.183 0.000 1.082 315 G CA 0.194 45.447 45.100 0.255 0.000 0.956 315 G HN 0.868 nan 8.290 nan 0.000 0.420 316 A N 2.131 125.044 122.820 0.155 0.000 2.536 316 A HA 0.420 4.740 4.320 -0.000 0.000 0.234 316 A C 0.947 178.544 177.584 0.022 0.000 1.076 316 A CA 0.416 52.507 52.037 0.089 0.000 0.769 316 A CB 0.371 19.439 19.000 0.114 0.000 1.020 316 A HN 2.125 nan 8.150 nan 0.000 0.508 317 V N 0.477 120.381 119.914 -0.016 0.000 2.509 317 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 317 V C 0.996 177.097 176.094 0.012 0.000 1.047 317 V CA 0.245 62.525 62.300 -0.034 0.000 0.952 317 V CB 1.313 33.104 31.823 -0.054 0.000 0.988 317 V HN 1.074 nan 8.190 nan 0.000 0.469 318 E N 3.694 123.905 120.200 0.018 0.000 2.047 318 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 318 E C 0.228 176.844 176.600 0.027 0.000 0.987 318 E CA 1.101 57.522 56.400 0.035 0.000 0.799 318 E CB 0.186 29.907 29.700 0.035 0.000 0.752 318 E HN 0.806 nan 8.360 nan 0.000 0.449 319 I N 1.913 122.487 120.570 0.007 0.000 2.436 319 I HA 0.186 4.355 4.170 -0.000 0.000 0.289 319 I C -0.990 175.099 176.117 -0.048 0.000 1.010 319 I CA -0.925 60.363 61.300 -0.019 0.000 1.098 319 I CB 2.011 39.998 38.000 -0.023 0.000 1.266 319 I HN 0.065 nan 8.210 nan 0.000 0.434 320 L N 8.791 129.954 121.223 -0.100 0.000 2.280 320 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 320 L C -0.865 175.887 176.870 -0.196 0.000 1.023 320 L CA 0.000 54.742 54.840 -0.163 0.000 0.819 320 L CB 0.863 42.773 42.059 -0.247 0.000 1.212 320 L HN 0.368 nan 8.230 nan 0.000 0.420 321 I N 6.378 126.851 120.570 -0.161 0.000 2.328 321 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 321 I C -0.671 175.463 176.117 0.027 0.000 1.012 321 I CA -0.698 60.492 61.300 -0.182 0.000 1.195 321 I CB 1.427 39.141 38.000 -0.476 0.000 1.350 321 I HN 0.303 nan 8.210 nan 0.000 0.464 322 V N 6.033 125.947 119.914 -0.000 0.000 2.864 322 V HA 0.327 4.447 4.120 -0.000 0.000 0.314 322 V C -0.819 175.334 176.094 0.099 0.000 1.073 322 V CA -0.925 61.440 62.300 0.108 0.000 0.956 322 V CB 2.373 34.242 31.823 0.076 0.000 1.023 322 V HN 0.570 nan 8.190 nan 0.000 0.435 323 Y N 2.240 122.550 120.300 0.017 0.000 2.313 323 Y HA 0.316 4.866 4.550 -0.000 0.000 0.332 323 Y C 1.571 177.373 175.900 -0.163 0.000 1.071 323 Y CA -0.212 57.875 58.100 -0.021 0.000 1.169 323 Y CB 1.131 39.618 38.460 0.045 0.000 1.192 323 Y HN 0.916 nan 8.280 nan 0.000 0.487 324 E N 2.976 122.795 120.200 -0.635 0.000 2.095 324 E HA -0.306 4.044 4.350 -0.000 0.000 0.212 324 E C -0.376 175.730 176.600 -0.825 0.000 1.044 324 E CA 1.574 57.471 56.400 -0.839 0.000 0.857 324 E CB -0.572 28.881 29.700 -0.412 0.000 0.764 324 E HN 0.655 nan 8.360 nan 0.000 0.462 325 N N 0.987 119.118 118.700 -0.949 0.000 2.493 325 N HA 0.458 5.198 4.740 -0.000 0.000 0.275 325 N C -0.787 174.519 175.510 -0.340 0.000 1.186 325 N CA -0.260 52.498 53.050 -0.487 0.000 0.978 325 N CB 1.932 40.233 38.487 -0.309 0.000 1.184 325 N HN 0.039 nan 8.380 nan 0.000 0.487 326 L N 1.080 122.271 121.223 -0.054 0.000 2.676 326 L HA 0.135 4.474 4.340 -0.000 0.000 0.262 326 L C 0.286 177.195 176.870 0.066 0.000 0.932 326 L CA -0.334 54.534 54.840 0.047 0.000 0.932 326 L CB 1.929 44.005 42.059 0.028 0.000 1.355 326 L HN 0.350 nan 8.230 nan 0.000 0.421 327 D N 2.286 122.734 120.400 0.080 0.000 2.190 327 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 327 D C 0.550 176.881 176.300 0.052 0.000 0.992 327 D CA 1.597 55.633 54.000 0.059 0.000 0.854 327 D CB 0.008 40.838 40.800 0.050 0.000 0.936 327 D HN 0.430 nan 8.370 nan 0.000 0.462 328 I N -0.078 120.527 120.570 0.059 0.000 2.532 328 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 328 I C 0.184 176.341 176.117 0.067 0.000 1.014 328 I CA -0.463 60.878 61.300 0.069 0.000 1.340 328 I CB 1.125 39.171 38.000 0.076 0.000 1.422 328 I HN -0.172 nan 8.210 nan 0.000 0.528 329 M N 4.500 124.145 119.600 0.074 0.000 2.691 329 M HA 0.581 5.061 4.480 -0.000 0.000 0.293 329 M C -0.660 175.617 176.300 -0.039 0.000 1.259 329 M CA -0.378 54.934 55.300 0.020 0.000 0.827 329 M CB 2.397 34.994 32.600 -0.006 0.000 1.753 329 M HN 0.574 nan 8.290 nan 0.000 0.465 345 Y N 2.993 123.258 120.300 -0.058 0.000 2.854 345 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 345 Y C -0.125 175.749 175.900 -0.043 0.000 1.037 345 Y CA -0.826 57.237 58.100 -0.062 0.000 1.263 345 Y CB 0.652 39.076 38.460 -0.061 0.000 1.120 345 Y HN 0.235 nan 8.280 nan 0.000 0.532 346 L N 0.592 121.843 121.223 0.047 0.000 2.312 346 L HA 0.727 5.067 4.340 -0.000 0.000 0.281 346 L C 0.645 177.534 176.870 0.031 0.000 1.070 346 L CA -0.697 54.161 54.840 0.030 0.000 0.805 346 L CB 0.841 42.900 42.059 -0.000 0.000 1.174 346 L HN 0.442 nan 8.230 nan 0.000 0.434 347 T N -0.967 113.605 114.554 0.030 0.000 2.994 347 T HA 0.373 4.723 4.350 -0.000 0.000 0.322 347 T C -2.023 172.688 174.700 0.018 0.000 1.199 347 T CA -1.450 60.666 62.100 0.027 0.000 0.945 347 T CB -0.298 68.585 68.868 0.026 0.000 1.754 347 T HN 0.632 nan 8.240 nan 0.000 0.571 348 P HA 0.102 nan 4.420 nan 0.000 0.233 348 P C -0.613 176.693 177.300 0.009 0.000 1.576 348 P CA 0.324 63.432 63.100 0.014 0.000 0.962 348 P CB -1.234 30.476 31.700 0.016 0.000 1.859 349 E N 1.705 121.909 120.200 0.007 0.000 2.437 349 E HA 0.257 4.607 4.350 -0.000 0.000 0.238 349 E C -0.089 176.510 176.600 -0.000 0.000 0.969 349 E CA -0.820 55.582 56.400 0.004 0.000 0.759 349 E CB 1.034 30.736 29.700 0.005 0.000 1.283 349 E HN 0.198 nan 8.360 nan 0.000 0.416 373 P HA -0.069 nan 4.420 nan 0.000 0.257 373 P C 0.732 178.070 177.300 0.063 0.000 1.162 373 P CA 0.312 63.460 63.100 0.080 0.000 0.762 373 P CB 0.324 32.108 31.700 0.141 0.000 0.753 374 L N 3.646 124.872 121.223 0.005 0.000 2.043 374 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 374 L C 1.938 178.634 176.870 -0.290 0.000 1.075 374 L CA 1.765 56.527 54.840 -0.130 0.000 0.752 374 L CB -0.478 41.521 42.059 -0.100 0.000 0.891 374 L HN 0.343 nan 8.230 nan 0.000 0.432 375 L N 0.584 121.763 121.223 -0.072 0.000 2.042 375 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 375 L C 2.458 179.437 176.870 0.180 0.000 1.076 375 L CA 2.324 57.194 54.840 0.050 0.000 0.749 375 L CB -0.837 41.196 42.059 -0.043 0.000 0.893 375 L HN 0.393 nan 8.230 nan 0.000 0.432 376 E N -1.709 118.649 120.200 0.263 0.000 2.130 376 E HA -0.328 4.022 4.350 -0.000 0.000 0.196 376 E C 2.070 178.819 176.600 0.247 0.000 0.998 376 E CA 1.705 58.290 56.400 0.309 0.000 0.806 376 E CB -0.577 29.257 29.700 0.224 0.000 0.738 376 E HN 0.627 nan 8.360 nan 0.000 0.459 377 W N 0.395 121.683 121.300 -0.020 0.000 2.355 377 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 377 W C 1.759 178.364 176.519 0.143 0.000 1.206 377 W CA 1.911 59.249 57.345 -0.013 0.000 1.284 377 W CB -0.637 28.749 29.460 -0.124 0.000 1.145 377 W HN 0.094 nan 8.180 nan 0.000 0.502 378 F N 0.374 120.517 119.950 0.321 0.000 2.120 378 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 378 F C 2.575 178.517 175.800 0.237 0.000 1.095 378 F CA 1.101 59.225 58.000 0.208 0.000 1.249 378 F CB -1.172 37.941 39.000 0.189 0.000 0.995 378 F HN -0.028 nan 8.300 nan 0.000 0.480 379 A N 0.199 123.267 122.820 0.414 0.000 1.902 379 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 379 A C 1.691 179.449 177.584 0.291 0.000 1.181 379 A CA 1.930 54.227 52.037 0.433 0.000 0.623 379 A CB -0.675 18.568 19.000 0.406 0.000 0.818 379 A HN 0.309 nan 8.150 nan 0.000 0.443 380 N N 0.537 119.294 118.700 0.095 0.000 2.449 380 N HA -0.010 4.730 4.740 -0.000 0.000 0.191 380 N C -0.470 174.924 175.510 -0.193 0.000 1.161 380 N CA 0.849 53.872 53.050 -0.044 0.000 0.863 380 N CB 0.056 38.515 38.487 -0.046 0.000 0.980 380 N HN 0.759 nan 8.380 nan 0.000 0.458 381 N N -1.578 116.979 118.700 -0.239 0.000 3.403 381 N HA -0.099 4.641 4.740 -0.000 0.000 0.154 381 N C -0.070 175.271 175.510 -0.281 0.000 1.072 381 N CA -0.435 52.394 53.050 -0.369 0.000 2.513 381 N CB -1.317 36.863 38.487 -0.513 0.000 1.437 381 N HN 0.179 nan 8.380 nan 0.000 0.744 382 Y N -0.677 119.575 120.300 -0.080 0.000 2.365 382 Y HA 0.415 4.965 4.550 -0.000 0.000 0.293 382 Y C 1.735 177.660 175.900 0.042 0.000 1.119 382 Y CA 0.338 58.472 58.100 0.056 0.000 1.203 382 Y CB -0.076 38.433 38.460 0.082 0.000 1.026 382 Y HN -0.120 nan 8.280 nan 0.000 0.549 383 K N 1.056 121.124 120.400 -0.553 0.000 2.152 383 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 383 K C 1.445 177.957 176.600 -0.148 0.000 1.048 383 K CA 1.034 57.097 56.287 -0.373 0.000 0.933 383 K CB -0.147 32.063 32.500 -0.484 0.000 0.721 383 K HN 0.326 nan 8.250 nan 0.000 0.447 384 K N -0.362 119.922 120.400 -0.192 0.000 2.487 384 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 384 K C 1.249 177.801 176.600 -0.081 0.000 1.027 384 K CA 0.277 56.464 56.287 -0.167 0.000 1.054 384 K CB 0.050 32.392 32.500 -0.264 0.000 0.824 384 K HN 0.038 nan 8.250 nan 0.000 0.510 385 F N 0.283 120.231 119.950 -0.002 0.000 2.721 385 F HA 0.244 4.771 4.527 -0.000 0.000 0.301 385 F C 0.998 176.829 175.800 0.051 0.000 1.096 385 F CA -0.287 57.741 58.000 0.046 0.000 1.308 385 F CB 0.760 39.805 39.000 0.075 0.000 1.086 385 F HN 0.131 nan 8.300 nan 0.000 0.587 386 G N 0.179 109.114 108.800 0.226 0.000 2.414 386 G HA2 0.438 4.398 3.960 -0.000 0.000 0.191 386 G HA3 0.438 4.398 3.960 -0.000 0.000 0.191 386 G C 0.186 175.164 174.900 0.130 0.000 1.082 386 G CA -0.297 44.894 45.100 0.152 0.000 0.785 386 G HN 0.865 nan 8.290 nan 0.000 0.484 387 A N -1.027 121.866 122.820 0.122 0.000 6.325 387 A HA 0.418 4.738 4.320 -0.000 0.000 0.352 387 A C 1.396 179.119 177.584 0.231 0.000 1.933 387 A CA 0.962 53.075 52.037 0.128 0.000 0.613 387 A CB -1.894 17.161 19.000 0.091 0.000 1.856 387 A HN 2.612 nan 8.150 nan 0.000 0.410 388 T N -1.468 113.232 114.554 0.244 0.000 2.779 388 T HA 0.396 4.746 4.350 -0.000 0.000 0.348 388 T C 0.219 174.970 174.700 0.086 0.000 1.090 388 T CA 1.045 63.354 62.100 0.349 0.000 1.111 388 T CB 0.162 69.141 68.868 0.186 0.000 1.026 388 T HN 2.339 nan 8.240 nan 0.000 0.547 389 L N -0.641 120.390 121.223 -0.319 0.000 2.370 389 L HA 0.748 5.088 4.340 -0.000 0.000 0.266 389 L C -0.904 175.746 176.870 -0.367 0.000 1.002 389 L CA -0.659 53.888 54.840 -0.489 0.000 0.818 389 L CB 2.240 43.751 42.059 -0.913 0.000 1.325 389 L HN 0.708 nan 8.230 nan 0.000 0.418 390 E N 4.190 124.231 120.200 -0.265 0.000 2.185 390 E HA 0.415 4.765 4.350 -0.000 0.000 0.261 390 E C -1.321 175.153 176.600 -0.210 0.000 0.879 390 E CA -0.445 55.831 56.400 -0.206 0.000 0.756 390 E CB 1.970 31.570 29.700 -0.167 0.000 1.152 390 E HN 0.578 nan 8.360 nan 0.000 0.416 391 I N 3.096 123.544 120.570 -0.204 0.000 2.353 391 I HA 0.183 4.353 4.170 -0.000 0.000 0.293 391 I C 0.069 176.108 176.117 -0.130 0.000 0.992 391 I CA -0.708 60.458 61.300 -0.225 0.000 1.268 391 I CB 1.288 39.055 38.000 -0.387 0.000 1.387 391 I HN 0.138 nan 8.210 nan 0.000 0.478 392 V N 1.701 121.581 119.914 -0.058 0.000 2.876 392 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 392 V C 0.204 176.425 176.094 0.212 0.000 1.085 392 V CA -0.675 61.651 62.300 0.044 0.000 0.945 392 V CB 1.280 33.094 31.823 -0.014 0.000 1.017 392 V HN 0.820 nan 8.190 nan 0.000 0.428 393 T N -0.167 114.535 114.554 0.247 0.000 2.729 393 T HA 0.354 4.704 4.350 -0.000 0.000 0.298 393 T C 0.083 175.009 174.700 0.377 0.000 1.013 393 T CA 0.445 62.764 62.100 0.365 0.000 0.957 393 T CB 0.780 69.862 68.868 0.356 0.000 1.130 393 T HN 1.105 nan 8.240 nan 0.000 0.526 394 D N -0.687 119.911 120.400 0.331 0.000 3.018 394 D HA 0.272 4.911 4.640 -0.000 0.000 0.331 394 D C 0.193 176.541 176.300 0.079 0.000 1.334 394 D CA -0.808 53.242 54.000 0.084 0.000 0.900 394 D CB 0.233 40.977 40.800 -0.092 0.000 1.059 394 D HN 0.617 nan 8.370 nan 0.000 0.498 395 K N -0.265 120.172 120.400 0.061 0.000 2.585 395 K HA 0.125 4.445 4.320 -0.000 0.000 0.210 395 K C 0.106 176.530 176.600 -0.293 0.000 1.294 395 K CA -0.185 56.081 56.287 -0.036 0.000 1.025 395 K CB 1.197 33.777 32.500 0.132 0.000 1.076 395 K HN 0.291 nan 8.250 nan 0.000 0.613 396 S N -0.214 115.357 115.700 -0.214 0.000 2.638 396 S HA 0.240 4.710 4.470 -0.000 0.000 0.302 396 S C 0.890 175.436 174.600 -0.088 0.000 1.096 396 S CA -0.754 57.303 58.200 -0.239 0.000 0.953 396 S CB 2.589 65.673 63.200 -0.194 0.000 1.107 396 S HN 0.078 nan 8.310 nan 0.000 0.503 397 Q N -0.153 119.609 119.800 -0.063 0.000 2.368 397 Q HA -0.170 4.170 4.340 -0.000 0.000 0.210 397 Q C 0.814 176.854 176.000 0.067 0.000 0.982 397 Q CA 1.657 57.457 55.803 -0.005 0.000 0.884 397 Q CB -0.036 28.699 28.738 -0.005 0.000 0.933 397 Q HN 0.811 nan 8.270 nan 0.000 0.460 398 E N -1.387 118.863 120.200 0.082 0.000 2.127 398 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 398 E C 1.720 178.382 176.600 0.103 0.000 0.964 398 E CA 0.757 57.256 56.400 0.165 0.000 0.832 398 E CB -0.416 29.359 29.700 0.124 0.000 0.790 398 E HN 0.423 nan 8.360 nan 0.000 0.465 399 G N 0.792 109.620 108.800 0.046 0.000 2.586 399 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.218 399 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.218 399 G C 1.731 176.657 174.900 0.043 0.000 1.216 399 G CA 1.487 46.622 45.100 0.059 0.000 0.786 399 G HN 0.359 nan 8.290 nan 0.000 0.583 400 S N 0.208 115.917 115.700 0.014 0.000 2.390 400 S HA -0.299 4.171 4.470 -0.000 0.000 0.234 400 S C 2.434 177.040 174.600 0.009 0.000 1.063 400 S CA 2.435 60.629 58.200 -0.011 0.000 1.108 400 S CB -0.393 62.802 63.200 -0.009 0.000 0.975 400 S HN 0.627 nan 8.310 nan 0.000 0.442 401 Q N -1.152 118.707 119.800 0.099 0.000 2.137 401 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 401 Q C 1.976 178.089 176.000 0.189 0.000 0.960 401 Q CA 1.341 57.238 55.803 0.157 0.000 0.847 401 Q CB -0.305 28.623 28.738 0.316 0.000 0.915 401 Q HN 0.736 nan 8.270 nan 0.000 0.448 402 F N 0.777 120.745 119.950 0.030 0.000 2.126 402 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 402 F C 1.877 177.652 175.800 -0.042 0.000 1.096 402 F CA 1.082 59.081 58.000 -0.001 0.000 1.255 402 F CB 0.254 39.151 39.000 -0.173 0.000 0.997 402 F HN -0.151 nan 8.300 nan 0.000 0.479 403 V N -0.485 119.319 119.914 -0.184 0.000 2.535 403 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 403 V C 2.273 178.200 176.094 -0.277 0.000 1.045 403 V CA 1.263 63.312 62.300 -0.418 0.000 1.058 403 V CB -0.638 30.727 31.823 -0.763 0.000 0.689 403 V HN 0.128 nan 8.190 nan 0.000 0.461 404 K N 0.899 121.191 120.400 -0.180 0.000 2.097 404 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 404 K C 1.734 178.248 176.600 -0.142 0.000 1.050 404 K CA 1.537 57.744 56.287 -0.133 0.000 0.938 404 K CB -0.353 32.094 32.500 -0.088 0.000 0.718 404 K HN 0.564 nan 8.250 nan 0.000 0.442 405 G N -2.130 106.567 108.800 -0.172 0.000 3.651 405 G HA2 0.206 4.166 3.960 -0.000 0.000 0.267 405 G HA3 0.206 4.166 3.960 -0.000 0.000 0.267 405 G C 0.734 175.359 174.900 -0.459 0.000 1.009 405 G CA -0.291 44.635 45.100 -0.291 0.000 0.866 405 G HN 0.147 nan 8.290 nan 0.000 0.488 406 F N -0.985 118.916 119.950 -0.082 0.000 2.815 406 F HA 0.351 4.878 4.527 -0.000 0.000 0.328 406 F C 1.830 177.506 175.800 -0.206 0.000 0.982 406 F CA 0.437 58.403 58.000 -0.055 0.000 1.154 406 F CB 1.666 40.632 39.000 -0.058 0.000 0.980 406 F HN 0.208 nan 8.300 nan 0.000 0.603 407 G N -0.330 108.362 108.800 -0.180 0.000 2.260 407 G HA2 0.035 3.995 3.960 -0.000 0.000 0.179 407 G HA3 0.035 3.995 3.960 -0.000 0.000 0.179 407 G C 0.974 175.713 174.900 -0.268 0.000 1.002 407 G CA -0.222 44.767 45.100 -0.184 0.000 0.677 407 G HN 0.957 nan 8.290 nan 0.000 0.486 408 G N -0.374 108.066 108.800 -0.599 0.000 2.153 408 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.252 408 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.252 408 G C 0.264 175.020 174.900 -0.240 0.000 0.994 408 G CA 1.024 45.809 45.100 -0.525 0.000 0.698 408 G HN 2.037 nan 8.290 nan 0.000 0.521 409 I N -1.049 119.318 120.570 -0.337 0.000 2.667 409 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 409 I C 0.055 176.170 176.117 -0.003 0.000 1.267 409 I CA 0.213 61.496 61.300 -0.028 0.000 1.055 409 I CB 1.226 39.258 38.000 0.053 0.000 1.294 409 I HN 0.757 nan 8.210 nan 0.000 0.429 410 G N 3.928 112.802 108.800 0.123 0.000 2.427 410 G HA2 0.696 4.656 3.960 -0.000 0.000 0.306 410 G HA3 0.696 4.656 3.960 -0.000 0.000 0.306 410 G C -1.386 173.599 174.900 0.142 0.000 1.280 410 G CA -0.231 44.972 45.100 0.171 0.000 0.837 410 G HN 0.952 nan 8.290 nan 0.000 0.482 411 G N -1.097 107.876 108.800 0.288 0.000 2.742 411 G HA2 0.560 4.519 3.960 -0.000 0.000 0.296 411 G HA3 0.560 4.519 3.960 -0.000 0.000 0.296 411 G C -1.018 174.048 174.900 0.277 0.000 1.436 411 G CA -0.712 44.504 45.100 0.193 0.000 0.928 411 G HN 0.707 nan 8.290 nan 0.000 0.520 412 I N 2.722 123.402 120.570 0.184 0.000 2.256 412 I HA 0.183 4.353 4.170 -0.000 0.000 0.294 412 I C 0.532 176.663 176.117 0.025 0.000 1.127 412 I CA -0.269 61.084 61.300 0.089 0.000 1.247 412 I CB 0.212 38.257 38.000 0.074 0.000 1.460 412 I HN 0.161 nan 8.210 nan 0.000 0.511 413 L N 5.556 126.775 121.223 -0.007 0.000 2.461 413 L HA 0.198 4.538 4.340 -0.000 0.000 0.259 413 L C 1.654 178.480 176.870 -0.074 0.000 1.248 413 L CA -0.116 54.677 54.840 -0.078 0.000 0.823 413 L CB 0.200 42.173 42.059 -0.144 0.000 1.111 413 L HN 0.571 nan 8.230 nan 0.000 0.516 414 R N -0.574 119.849 120.500 -0.129 0.000 2.206 414 R HA 0.117 4.457 4.340 -0.000 0.000 0.198 414 R C -0.547 175.812 176.300 0.098 0.000 0.986 414 R CA 0.443 56.553 56.100 0.018 0.000 1.029 414 R CB 0.365 30.757 30.300 0.152 0.000 0.966 414 R HN 0.666 nan 8.270 nan 0.000 0.487 415 Y N -3.165 117.123 120.300 -0.022 0.000 3.036 415 Y HA 0.378 4.928 4.550 -0.000 0.000 0.302 415 Y C -0.399 175.461 175.900 -0.067 0.000 1.671 415 Y CA -1.466 56.613 58.100 -0.035 0.000 1.082 415 Y CB 0.268 38.706 38.460 -0.037 0.000 1.632 415 Y HN -0.413 nan 8.280 nan 0.000 0.454 416 R N 1.200 121.866 120.500 0.276 0.000 4.160 416 R HA 0.101 4.441 4.340 -0.000 0.000 0.201 416 R C -0.636 175.654 176.300 -0.017 0.000 2.224 416 R CA 0.119 56.282 56.100 0.105 0.000 1.808 416 R CB -1.614 28.746 30.300 0.099 0.000 1.109 416 R HN 0.364 nan 8.270 nan 0.000 0.625 417 V N 1.855 121.607 119.914 -0.270 0.000 2.446 417 V HA -0.060 4.060 4.120 -0.000 0.000 0.276 417 V C 0.640 176.220 176.094 -0.858 0.000 1.030 417 V CA -0.070 61.907 62.300 -0.539 0.000 1.033 417 V CB 0.843 32.234 31.823 -0.719 0.000 0.993 417 V HN 0.171 nan 8.190 nan 0.000 0.477 418 D N 5.164 125.239 120.400 -0.541 0.000 2.393 418 D HA 0.221 4.861 4.640 -0.000 0.000 0.232 418 D C -0.180 175.872 176.300 -0.413 0.000 1.192 418 D CA -0.404 53.353 54.000 -0.405 0.000 0.882 418 D CB 0.237 40.938 40.800 -0.164 0.000 1.038 418 D HN 0.360 nan 8.370 nan 0.000 0.499 419 F N 3.958 123.881 119.950 -0.046 0.000 2.661 419 F HA 0.119 4.646 4.527 -0.000 0.000 0.356 419 F C 1.412 177.206 175.800 -0.010 0.000 1.244 419 F CA -0.685 57.294 58.000 -0.035 0.000 1.290 419 F CB -0.411 38.559 39.000 -0.050 0.000 1.677 419 F HN 0.260 nan 8.300 nan 0.000 0.649 420 Q N 0.000 119.853 119.800 0.089 0.000 2.315 420 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 420 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 420 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 420 Q HN 0.000 nan 8.270 nan 0.000 0.481