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 2esd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLAL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.660 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 3 K N 4.191 124.540 120.400 -0.085 0.000 2.349 3 K HA 0.263 4.583 4.320 -0.000 0.000 0.289 3 K C 0.166 176.613 176.600 -0.256 0.000 1.064 3 K CA -0.330 55.836 56.287 -0.203 0.000 0.947 3 K CB 0.509 32.837 32.500 -0.286 0.000 1.007 3 K HN 0.631 nan 8.250 nan 0.000 0.478 4 Q N 3.586 123.249 119.800 -0.229 0.000 2.307 4 Q HA 0.056 4.396 4.340 -0.000 0.000 0.261 4 Q C -1.034 174.815 176.000 -0.252 0.000 1.051 4 Q CA -0.030 55.681 55.803 -0.152 0.000 0.911 4 Q CB 0.490 29.175 28.738 -0.087 0.000 1.227 4 Q HN 0.450 nan 8.270 nan 0.000 0.418 5 Y N 1.841 122.119 120.300 -0.037 0.000 2.301 5 Y HA 0.222 4.772 4.550 -0.000 0.000 0.325 5 Y C 0.220 176.129 175.900 0.015 0.000 1.203 5 Y CA -0.042 58.036 58.100 -0.036 0.000 1.255 5 Y CB 0.997 39.447 38.460 -0.017 0.000 1.232 5 Y HN 0.324 nan 8.280 nan 0.000 0.501 6 K N 1.984 122.498 120.400 0.190 0.000 2.259 6 K HA 0.345 4.665 4.320 -0.000 0.000 0.249 6 K C -0.811 176.079 176.600 0.484 0.000 0.942 6 K CA -1.136 55.318 56.287 0.278 0.000 0.816 6 K CB 1.248 33.921 32.500 0.288 0.000 1.155 6 K HN 0.536 nan 8.250 nan 0.000 0.428 7 N N 1.027 119.941 118.700 0.356 0.000 2.467 7 N HA 0.060 4.800 4.740 -0.000 0.000 0.262 7 N C -1.180 174.530 175.510 0.333 0.000 1.234 7 N CA -0.033 53.196 53.050 0.299 0.000 0.952 7 N CB 0.517 39.063 38.487 0.099 0.000 1.158 7 N HN 0.444 nan 8.380 nan 0.000 0.463 8 Y N 1.535 121.807 120.300 -0.048 0.000 2.385 8 Y HA 0.368 4.918 4.550 -0.000 0.000 0.341 8 Y C -0.895 174.813 175.900 -0.319 0.000 0.965 8 Y CA -0.548 57.281 58.100 -0.452 0.000 1.180 8 Y CB 0.427 38.464 38.460 -0.705 0.000 1.139 8 Y HN 0.083 nan 8.280 nan 0.000 0.502 9 V N 5.747 125.314 119.914 -0.578 0.000 2.588 9 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 9 V C 0.025 175.837 176.094 -0.470 0.000 1.042 9 V CA -1.463 60.583 62.300 -0.422 0.000 0.877 9 V CB 1.614 33.367 31.823 -0.117 0.000 0.996 9 V HN 0.822 nan 8.190 nan 0.000 0.425 10 N N 3.285 121.720 118.700 -0.441 0.000 2.699 10 N HA -0.221 4.519 4.740 -0.000 0.000 0.256 10 N C 1.186 176.464 175.510 -0.387 0.000 0.993 10 N CA 1.770 54.612 53.050 -0.348 0.000 0.759 10 N CB -0.882 37.476 38.487 -0.216 0.000 0.906 10 N HN 1.732 nan 8.380 nan 0.000 0.541 11 G N -0.888 107.498 108.800 -0.689 0.000 2.155 11 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 11 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 11 G C -0.205 174.408 174.900 -0.479 0.000 0.983 11 G CA 0.817 45.591 45.100 -0.543 0.000 0.676 11 G HN 0.640 nan 8.290 nan 0.000 0.528 12 E N -1.629 118.195 120.200 -0.627 0.000 2.293 12 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 12 E C -0.930 175.503 176.600 -0.280 0.000 0.879 12 E CA -1.068 55.154 56.400 -0.296 0.000 0.756 12 E CB 1.234 30.867 29.700 -0.113 0.000 1.208 12 E HN 0.268 nan 8.360 nan 0.000 0.428 13 W N 3.009 124.361 121.300 0.087 0.000 2.416 13 W HA 0.253 4.913 4.660 -0.000 0.000 0.318 13 W C 0.199 176.748 176.519 0.050 0.000 1.150 13 W CA -0.455 56.967 57.345 0.128 0.000 1.392 13 W CB 0.586 30.139 29.460 0.156 0.000 1.311 13 W HN 0.045 nan 8.180 nan 0.000 0.436 14 K N 3.622 124.167 120.400 0.242 0.000 2.156 14 K HA 0.606 4.926 4.320 -0.000 0.000 0.254 14 K C -0.288 176.386 176.600 0.123 0.000 0.950 14 K CA -0.896 55.465 56.287 0.123 0.000 0.849 14 K CB 2.056 34.570 32.500 0.024 0.000 1.100 14 K HN 0.310 nan 8.250 nan 0.000 0.434 15 L N 0.433 121.697 121.223 0.069 0.000 2.397 15 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 15 L C -0.056 176.825 176.870 0.020 0.000 1.040 15 L CA -0.622 54.248 54.840 0.050 0.000 0.800 15 L CB 1.991 44.068 42.059 0.030 0.000 1.324 15 L HN 0.610 nan 8.230 nan 0.000 0.469 16 S N -1.187 114.521 115.700 0.013 0.000 2.599 16 S HA 0.154 4.624 4.470 -0.000 0.000 0.294 16 S C 0.471 175.068 174.600 -0.006 0.000 1.094 16 S CA -0.651 57.547 58.200 -0.003 0.000 0.931 16 S CB 1.982 65.182 63.200 -0.001 0.000 1.093 16 S HN 0.669 nan 8.310 nan 0.000 0.488 17 E N 1.253 121.444 120.200 -0.014 0.000 2.160 17 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 17 E C -0.255 176.340 176.600 -0.007 0.000 0.991 17 E CA 1.053 57.445 56.400 -0.013 0.000 0.810 17 E CB 0.144 29.833 29.700 -0.019 0.000 0.742 17 E HN 0.423 nan 8.360 nan 0.000 0.466 18 N N 1.230 119.927 118.700 -0.005 0.000 2.321 18 N HA 0.136 4.876 4.740 -0.000 0.000 0.299 18 N C -1.115 174.400 175.510 0.007 0.000 1.048 18 N CA -0.341 52.709 53.050 0.001 0.000 0.836 18 N CB 1.764 40.251 38.487 -0.001 0.000 1.269 18 N HN 0.212 nan 8.380 nan 0.000 0.486 19 E N 0.960 121.168 120.200 0.012 0.000 2.263 19 E HA 0.660 5.010 4.350 -0.000 0.000 0.264 19 E C -0.796 175.817 176.600 0.021 0.000 0.923 19 E CA -0.795 55.615 56.400 0.018 0.000 0.802 19 E CB 1.786 31.495 29.700 0.016 0.000 1.228 19 E HN 0.381 nan 8.360 nan 0.000 0.417 20 I N 1.487 122.072 120.570 0.024 0.000 2.418 20 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 20 I C -0.202 175.921 176.117 0.010 0.000 1.008 20 I CA -0.938 60.379 61.300 0.029 0.000 1.104 20 I CB 1.674 39.694 38.000 0.032 0.000 1.264 20 I HN 0.360 nan 8.210 nan 0.000 0.438 21 K N 5.903 126.304 120.400 0.001 0.000 2.270 21 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 21 K C -0.693 175.799 176.600 -0.179 0.000 1.023 21 K CA -0.449 55.761 56.287 -0.129 0.000 0.955 21 K CB 1.159 33.545 32.500 -0.190 0.000 0.975 21 K HN 0.380 nan 8.250 nan 0.000 0.471 22 I N 3.983 124.379 120.570 -0.289 0.000 2.404 22 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 22 I C -0.584 175.325 176.117 -0.345 0.000 0.992 22 I CA -0.724 60.471 61.300 -0.175 0.000 1.149 22 I CB 0.756 38.711 38.000 -0.075 0.000 1.315 22 I HN 0.484 nan 8.210 nan 0.000 0.446 23 Y N 2.797 123.111 120.300 0.023 0.000 2.468 23 Y HA 0.340 4.890 4.550 0.000 0.000 0.342 23 Y C 0.622 176.535 175.900 0.022 0.000 1.021 23 Y CA -0.995 57.118 58.100 0.023 0.000 1.079 23 Y CB 1.148 39.618 38.460 0.017 0.000 1.226 23 Y HN 0.456 nan 8.280 nan 0.000 0.460 24 E N 4.439 124.740 120.200 0.168 0.000 2.406 24 E HA -0.001 4.349 4.350 -0.000 0.000 0.258 24 E C -1.799 174.865 176.600 0.107 0.000 1.043 24 E CA -1.173 55.294 56.400 0.112 0.000 0.929 24 E CB 0.527 30.282 29.700 0.092 0.000 0.969 24 E HN 0.459 nan 8.360 nan 0.000 0.462 25 P HA -0.244 nan 4.420 nan 0.000 0.216 25 P C 0.976 178.305 177.300 0.049 0.000 1.150 25 P CA 1.425 64.558 63.100 0.056 0.000 0.843 25 P CB 0.267 31.991 31.700 0.041 0.000 0.787 26 A N -0.313 122.542 122.820 0.059 0.000 1.873 26 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 26 A C 2.280 179.890 177.584 0.043 0.000 1.186 26 A CA 2.342 54.409 52.037 0.050 0.000 0.616 26 A CB -1.289 17.746 19.000 0.058 0.000 0.823 26 A HN 0.342 nan 8.150 nan 0.000 0.442 27 S N -3.246 112.485 115.700 0.052 0.000 2.502 27 S HA 0.416 4.886 4.470 -0.000 0.000 0.215 27 S C 1.497 176.129 174.600 0.053 0.000 1.009 27 S CA 1.147 59.375 58.200 0.047 0.000 0.908 27 S CB 0.280 63.509 63.200 0.048 0.000 0.801 27 S HN 1.920 nan 8.310 nan 0.000 0.505 28 G N 1.364 110.209 108.800 0.076 0.000 2.199 28 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.254 28 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.254 28 G C 0.370 175.376 174.900 0.176 0.000 0.982 28 G CA 0.007 45.158 45.100 0.086 0.000 0.632 28 G HN 1.367 nan 8.290 nan 0.000 0.529 29 A N 0.322 123.229 122.820 0.145 0.000 2.498 29 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 29 A C 0.593 178.286 177.584 0.183 0.000 1.068 29 A CA 0.891 53.015 52.037 0.146 0.000 0.766 29 A CB 0.229 19.280 19.000 0.085 0.000 1.003 29 A HN 0.740 nan 8.150 nan 0.000 0.497 30 E N 1.479 121.765 120.200 0.144 0.000 2.360 30 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 30 E C 0.217 176.781 176.600 -0.060 0.000 1.022 30 E CA -0.217 56.142 56.400 -0.067 0.000 0.887 30 E CB 0.444 30.084 29.700 -0.101 0.000 0.990 30 E HN 0.706 nan 8.360 nan 0.000 0.426 31 L N 3.282 124.438 121.223 -0.111 0.000 2.537 31 L HA 0.348 4.688 4.340 -0.000 0.000 0.224 31 L C 0.815 177.700 176.870 0.025 0.000 1.065 31 L CA 0.829 55.657 54.840 -0.021 0.000 0.860 31 L CB 0.351 42.403 42.059 -0.011 0.000 1.086 31 L HN 0.826 nan 8.230 nan 0.000 0.482 32 G N -0.749 108.033 108.800 -0.031 0.000 2.356 32 G HA2 0.159 4.119 3.960 -0.000 0.000 0.266 32 G HA3 0.159 4.119 3.960 -0.000 0.000 0.266 32 G C -1.474 173.437 174.900 0.019 0.000 1.312 32 G CA 0.065 45.209 45.100 0.074 0.000 0.922 32 G HN 0.149 nan 8.290 nan 0.000 0.480 33 S N -1.588 114.190 115.700 0.131 0.000 2.556 33 S HA 0.872 5.342 4.470 -0.000 0.000 0.271 33 S C -0.548 174.142 174.600 0.150 0.000 1.135 33 S CA 0.009 58.251 58.200 0.070 0.000 0.858 33 S CB 1.523 64.736 63.200 0.021 0.000 1.114 33 S HN 2.276 nan 8.310 nan 0.000 0.468 34 V N -2.032 117.932 119.914 0.084 0.000 2.960 34 V HA 0.832 4.952 4.120 -0.000 0.000 0.315 34 V C -3.196 172.935 176.094 0.062 0.000 1.087 34 V CA -2.946 59.410 62.300 0.093 0.000 0.982 34 V CB 0.992 32.840 31.823 0.042 0.000 1.039 34 V HN 0.718 nan 8.190 nan 0.000 0.437 35 P HA 0.387 nan 4.420 nan 0.000 0.270 35 P C -0.553 176.760 177.300 0.021 0.000 1.223 35 P CA 0.117 63.242 63.100 0.041 0.000 0.785 35 P CB 0.676 32.405 31.700 0.049 0.000 0.923 36 A N 2.614 125.441 122.820 0.011 0.000 3.204 36 A HA 0.345 4.665 4.320 -0.000 0.000 0.327 36 A C 0.261 177.840 177.584 -0.008 0.000 0.998 36 A CA -0.497 51.542 52.037 0.004 0.000 0.891 36 A CB -0.775 18.228 19.000 0.006 0.000 1.061 36 A HN 0.436 nan 8.150 nan 0.000 0.478 37 M N 1.513 121.105 119.600 -0.013 0.000 2.216 37 M HA -0.027 4.453 4.480 -0.000 0.000 0.328 37 M C 1.051 177.329 176.300 -0.037 0.000 1.062 37 M CA 0.727 56.011 55.300 -0.026 0.000 1.012 37 M CB 0.254 32.834 32.600 -0.033 0.000 1.622 37 M HN 0.749 nan 8.290 nan 0.000 0.448 38 S N 0.191 115.861 115.700 -0.050 0.000 2.687 38 S HA 0.323 4.793 4.470 -0.000 0.000 0.283 38 S C 1.178 175.712 174.600 -0.110 0.000 1.170 38 S CA -0.323 57.831 58.200 -0.077 0.000 1.008 38 S CB 1.345 64.502 63.200 -0.071 0.000 1.026 38 S HN 0.810 nan 8.310 nan 0.000 0.541 39 T N -0.624 113.800 114.554 -0.216 0.000 2.737 39 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 39 T C 1.187 175.785 174.700 -0.170 0.000 1.040 39 T CA 1.731 63.575 62.100 -0.426 0.000 1.142 39 T CB -0.750 67.574 68.868 -0.907 0.000 0.861 39 T HN 0.689 nan 8.240 nan 0.000 0.456 40 E N 1.319 121.460 120.200 -0.098 0.000 2.107 40 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 40 E C 2.344 178.970 176.600 0.042 0.000 0.982 40 E CA 0.998 57.401 56.400 0.004 0.000 0.809 40 E CB -0.215 29.476 29.700 -0.015 0.000 0.756 40 E HN 0.677 nan 8.360 nan 0.000 0.459 41 E N -0.009 120.189 120.200 -0.003 0.000 2.204 41 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 41 E C 1.860 178.464 176.600 0.007 0.000 0.989 41 E CA 0.795 57.195 56.400 0.000 0.000 0.824 41 E CB 0.138 29.817 29.700 -0.036 0.000 0.756 41 E HN 0.088 nan 8.360 nan 0.000 0.477 42 V N 1.762 121.672 119.914 -0.006 0.000 2.548 42 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 42 V C 1.608 177.636 176.094 -0.110 0.000 1.055 42 V CA 1.588 63.825 62.300 -0.105 0.000 1.065 42 V CB -0.281 31.584 31.823 0.070 0.000 0.681 42 V HN 0.219 nan 8.190 nan 0.000 0.462 43 D N -0.900 119.600 120.400 0.167 0.000 2.178 43 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 43 D C 1.894 178.279 176.300 0.142 0.000 0.974 43 D CA 1.378 55.546 54.000 0.280 0.000 0.841 43 D CB -0.070 40.931 40.800 0.335 0.000 0.953 43 D HN 0.599 nan 8.370 nan 0.000 0.478 44 Y N 1.372 121.660 120.300 -0.021 0.000 2.314 44 Y HA -0.136 4.414 4.550 0.000 0.000 0.293 44 Y C 2.164 178.000 175.900 -0.106 0.000 1.129 44 Y CA 0.714 58.784 58.100 -0.049 0.000 1.201 44 Y CB 0.049 38.474 38.460 -0.059 0.000 0.999 44 Y HN -0.253 nan 8.280 nan 0.000 0.541 45 V N -0.512 119.324 119.914 -0.131 0.000 2.307 45 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 45 V C 1.872 177.823 176.094 -0.237 0.000 1.045 45 V CA 1.978 64.120 62.300 -0.264 0.000 1.024 45 V CB -0.900 30.701 31.823 -0.369 0.000 0.651 45 V HN 0.385 nan 8.190 nan 0.000 0.449 46 Y N 0.582 120.763 120.300 -0.200 0.000 2.314 46 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 46 Y C 2.494 178.257 175.900 -0.230 0.000 1.129 46 Y CA 0.497 58.444 58.100 -0.254 0.000 1.201 46 Y CB -1.279 36.926 38.460 -0.426 0.000 0.999 46 Y HN 0.195 nan 8.280 nan 0.000 0.541 47 A N -0.579 122.199 122.820 -0.071 0.000 1.898 47 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 47 A C 2.456 179.914 177.584 -0.209 0.000 1.181 47 A CA 1.904 53.868 52.037 -0.121 0.000 0.620 47 A CB -0.902 18.022 19.000 -0.127 0.000 0.819 47 A HN 0.383 nan 8.150 nan 0.000 0.442 48 S N 0.285 115.771 115.700 -0.355 0.000 2.348 48 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 48 S C 2.363 176.834 174.600 -0.216 0.000 1.033 48 S CA 1.237 59.225 58.200 -0.354 0.000 1.010 48 S CB -0.659 62.256 63.200 -0.476 0.000 0.891 48 S HN 0.816 nan 8.310 nan 0.000 0.442 49 A N 2.544 125.256 122.820 -0.181 0.000 1.873 49 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 49 A C 2.086 179.614 177.584 -0.092 0.000 1.193 49 A CA 1.578 53.537 52.037 -0.131 0.000 0.629 49 A CB -0.503 18.450 19.000 -0.078 0.000 0.826 49 A HN 0.292 nan 8.150 nan 0.000 0.447 50 K N -0.144 120.211 120.400 -0.076 0.000 2.097 50 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 50 K C 1.983 178.556 176.600 -0.044 0.000 1.049 50 K CA 1.639 57.895 56.287 -0.052 0.000 0.933 50 K CB -0.381 32.089 32.500 -0.050 0.000 0.717 50 K HN 0.675 nan 8.250 nan 0.000 0.442 51 K N 0.743 121.103 120.400 -0.067 0.000 2.148 51 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 51 K C 1.755 178.332 176.600 -0.039 0.000 1.050 51 K CA 1.142 57.396 56.287 -0.055 0.000 0.942 51 K CB 0.048 32.499 32.500 -0.083 0.000 0.724 51 K HN 0.075 nan 8.250 nan 0.000 0.446 52 A N 0.577 123.365 122.820 -0.053 0.000 2.195 52 A HA -0.023 4.297 4.320 -0.000 0.000 0.210 52 A C 1.917 179.526 177.584 0.042 0.000 1.165 52 A CA 0.084 52.105 52.037 -0.026 0.000 0.806 52 A CB -0.136 18.811 19.000 -0.088 0.000 0.847 52 A HN 0.325 nan 8.150 nan 0.000 0.482 53 Q N 0.616 120.438 119.800 0.037 0.000 2.002 53 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 53 Q C -0.719 175.366 176.000 0.142 0.000 0.988 53 Q CA 2.379 58.248 55.803 0.110 0.000 0.843 53 Q CB -1.247 27.528 28.738 0.061 0.000 0.908 53 Q HN 0.404 nan 8.270 nan 0.000 0.420 54 P HA -0.170 nan 4.420 nan 0.000 0.215 54 P C 0.922 178.258 177.300 0.060 0.000 1.163 54 P CA 2.486 65.616 63.100 0.050 0.000 0.894 54 P CB -0.402 31.314 31.700 0.027 0.000 0.791 55 A N -1.510 121.359 122.820 0.082 0.000 2.019 55 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 55 A C 2.213 179.887 177.584 0.149 0.000 1.164 55 A CA 1.105 53.196 52.037 0.090 0.000 0.644 55 A CB -1.843 17.211 19.000 0.091 0.000 0.805 55 A HN 0.357 nan 8.150 nan 0.000 0.449 56 W N 0.532 121.814 121.300 -0.029 0.000 2.409 56 W HA -0.115 4.545 4.660 0.000 0.000 0.299 56 W C 2.260 178.752 176.519 -0.045 0.000 1.203 56 W CA 1.340 58.667 57.345 -0.030 0.000 1.298 56 W CB -0.139 29.301 29.460 -0.034 0.000 1.127 56 W HN 0.374 nan 8.180 nan 0.000 0.528 57 R N 0.818 121.284 120.500 -0.056 0.000 2.115 57 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 57 R C 2.274 178.438 176.300 -0.225 0.000 1.100 57 R CA 1.333 57.310 56.100 -0.205 0.000 0.980 57 R CB -0.549 29.706 30.300 -0.075 0.000 0.875 57 R HN 0.088 nan 8.270 nan 0.000 0.445 58 A N 1.444 124.188 122.820 -0.126 0.000 2.019 58 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 58 A C 1.149 178.645 177.584 -0.148 0.000 1.164 58 A CA 0.559 52.531 52.037 -0.107 0.000 0.644 58 A CB -0.341 18.633 19.000 -0.043 0.000 0.805 58 A HN 0.248 nan 8.150 nan 0.000 0.449 59 L N 0.876 121.979 121.223 -0.200 0.000 2.479 59 L HA 0.116 4.456 4.340 -0.000 0.000 0.270 59 L C 1.155 177.858 176.870 -0.279 0.000 1.236 59 L CA -0.141 54.570 54.840 -0.214 0.000 0.823 59 L CB 0.464 42.356 42.059 -0.278 0.000 1.098 59 L HN 0.460 nan 8.230 nan 0.000 0.500 60 S N -0.108 115.475 115.700 -0.196 0.000 2.617 60 S HA 0.137 4.607 4.470 -0.000 0.000 0.269 60 S C 0.844 175.326 174.600 -0.197 0.000 1.292 60 S CA -0.524 57.572 58.200 -0.174 0.000 1.010 60 S CB 0.581 63.742 63.200 -0.065 0.000 0.944 60 S HN 0.427 nan 8.310 nan 0.000 0.536 61 Y N 0.922 121.152 120.300 -0.116 0.000 2.151 61 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 61 Y C 2.208 178.053 175.900 -0.092 0.000 1.166 61 Y CA 1.626 59.657 58.100 -0.116 0.000 1.163 61 Y CB -0.472 37.938 38.460 -0.083 0.000 0.974 61 Y HN 0.748 nan 8.280 nan 0.000 0.511 62 I N -0.027 120.601 120.570 0.097 0.000 2.286 62 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 62 I C 1.912 178.038 176.117 0.015 0.000 1.115 62 I CA 1.591 62.921 61.300 0.050 0.000 1.392 62 I CB -0.143 37.875 38.000 0.030 0.000 1.065 62 I HN 0.315 nan 8.210 nan 0.000 0.418 63 E N 0.397 120.582 120.200 -0.024 0.000 2.077 63 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 63 E C 2.302 178.913 176.600 0.019 0.000 0.989 63 E CA 1.052 57.426 56.400 -0.043 0.000 0.800 63 E CB -0.101 29.570 29.700 -0.048 0.000 0.746 63 E HN 0.488 nan 8.360 nan 0.000 0.452 64 R N 0.415 120.894 120.500 -0.036 0.000 2.096 64 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 64 R C 2.388 178.774 176.300 0.142 0.000 1.127 64 R CA 1.014 57.123 56.100 0.015 0.000 0.968 64 R CB -0.310 29.799 30.300 -0.318 0.000 0.861 64 R HN 0.112 nan 8.270 nan 0.000 0.440 65 A N 1.455 124.310 122.820 0.058 0.000 1.902 65 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 65 A C 2.403 180.009 177.584 0.037 0.000 1.181 65 A CA 1.722 53.759 52.037 -0.000 0.000 0.623 65 A CB -0.586 18.431 19.000 0.028 0.000 0.818 65 A HN 0.393 nan 8.150 nan 0.000 0.443 66 A N -1.305 121.573 122.820 0.097 0.000 1.883 66 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 66 A C 2.108 179.736 177.584 0.073 0.000 1.186 66 A CA 1.603 53.688 52.037 0.080 0.000 0.624 66 A CB -0.920 18.037 19.000 -0.071 0.000 0.822 66 A HN 0.631 nan 8.150 nan 0.000 0.444 67 Y N -0.135 120.227 120.300 0.103 0.000 2.165 67 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 67 Y C 2.311 178.235 175.900 0.039 0.000 1.155 67 Y CA 1.457 59.624 58.100 0.112 0.000 1.164 67 Y CB -0.260 38.344 38.460 0.241 0.000 0.978 67 Y HN 0.200 nan 8.280 nan 0.000 0.513 68 L N -1.268 120.066 121.223 0.186 0.000 2.056 68 L HA -0.260 4.080 4.340 -0.000 0.000 0.207 68 L C 2.395 179.226 176.870 -0.064 0.000 1.078 68 L CA 1.042 55.888 54.840 0.009 0.000 0.749 68 L CB -0.664 41.376 42.059 -0.032 0.000 0.901 68 L HN 0.362 nan 8.230 nan 0.000 0.433 69 H N -0.002 119.080 119.070 0.019 0.000 2.387 69 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 69 H C 2.211 177.516 175.328 -0.038 0.000 1.099 69 H CA 1.616 57.655 56.048 -0.016 0.000 1.315 69 H CB 0.021 29.773 29.762 -0.016 0.000 1.380 69 H HN 0.127 nan 8.280 nan 0.000 0.513 70 K N 0.891 121.349 120.400 0.097 0.000 2.026 70 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 70 K C 2.246 178.818 176.600 -0.047 0.000 1.048 70 K CA 1.114 57.419 56.287 0.031 0.000 0.929 70 K CB -0.585 31.946 32.500 0.051 0.000 0.713 70 K HN 0.003 nan 8.250 nan 0.000 0.439 71 V N 1.162 120.999 119.914 -0.129 0.000 2.252 71 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 71 V C 2.377 178.323 176.094 -0.247 0.000 1.056 71 V CA 2.154 64.257 62.300 -0.327 0.000 1.022 71 V CB -1.137 30.257 31.823 -0.714 0.000 0.641 71 V HN 0.517 nan 8.190 nan 0.000 0.445 72 A N 0.150 122.869 122.820 -0.168 0.000 1.892 72 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 72 A C 1.991 179.539 177.584 -0.060 0.000 1.188 72 A CA 2.328 54.308 52.037 -0.095 0.000 0.631 72 A CB -0.811 18.177 19.000 -0.018 0.000 0.822 72 A HN 0.589 nan 8.150 nan 0.000 0.447 73 D N -0.016 120.364 120.400 -0.034 0.000 2.123 73 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 73 D C 1.866 178.143 176.300 -0.037 0.000 0.992 73 D CA 1.328 55.314 54.000 -0.025 0.000 0.833 73 D CB -0.454 40.338 40.800 -0.013 0.000 0.954 73 D HN 0.557 nan 8.370 nan 0.000 0.455 74 I N 0.613 121.150 120.570 -0.056 0.000 2.208 74 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 74 I C 2.429 178.514 176.117 -0.052 0.000 1.097 74 I CA 0.726 61.994 61.300 -0.053 0.000 1.363 74 I CB -0.149 37.806 38.000 -0.074 0.000 1.051 74 I HN -0.011 nan 8.210 nan 0.000 0.413 75 L N -0.570 120.607 121.223 -0.076 0.000 2.093 75 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 75 L C 2.673 179.519 176.870 -0.040 0.000 1.085 75 L CA 0.909 55.712 54.840 -0.062 0.000 0.755 75 L CB -0.405 41.604 42.059 -0.083 0.000 0.904 75 L HN 0.284 nan 8.230 nan 0.000 0.435 76 M N -0.594 118.984 119.600 -0.037 0.000 2.117 76 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 76 M C 2.362 178.652 176.300 -0.018 0.000 1.065 76 M CA 1.568 56.853 55.300 -0.026 0.000 1.114 76 M CB -1.167 31.420 32.600 -0.021 0.000 1.361 76 M HN 0.223 nan 8.290 nan 0.000 0.408 77 R N 0.280 120.770 120.500 -0.016 0.000 2.120 77 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 77 R C 0.153 176.453 176.300 -0.001 0.000 1.123 77 R CA 1.465 57.561 56.100 -0.007 0.000 0.975 77 R CB 0.029 30.325 30.300 -0.007 0.000 0.866 77 R HN 0.270 nan 8.270 nan 0.000 0.446 78 D N 0.221 120.618 120.400 -0.004 0.000 2.463 78 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 78 D C 1.028 177.329 176.300 0.002 0.000 1.174 78 D CA 0.095 54.098 54.000 0.005 0.000 0.829 78 D CB 0.558 41.363 40.800 0.008 0.000 0.993 78 D HN 0.422 nan 8.370 nan 0.000 0.497 79 K N 0.803 121.198 120.400 -0.010 0.000 2.044 79 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 79 K C 1.365 177.950 176.600 -0.025 0.000 1.049 79 K CA 1.184 57.455 56.287 -0.028 0.000 0.927 79 K CB -0.090 32.386 32.500 -0.039 0.000 0.713 79 K HN -0.038 nan 8.250 nan 0.000 0.443 80 E N 1.313 121.523 120.200 0.017 0.000 2.047 80 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 80 E C 2.081 178.743 176.600 0.103 0.000 0.987 80 E CA 1.368 57.818 56.400 0.083 0.000 0.799 80 E CB -0.043 29.744 29.700 0.145 0.000 0.752 80 E HN 0.359 nan 8.360 nan 0.000 0.449 81 K N 0.983 121.426 120.400 0.072 0.000 2.001 81 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 81 K C 2.081 178.718 176.600 0.062 0.000 1.050 81 K CA 1.824 58.152 56.287 0.069 0.000 0.934 81 K CB -0.317 32.212 32.500 0.048 0.000 0.718 81 K HN 0.113 nan 8.250 nan 0.000 0.443 82 I N 0.741 121.333 120.570 0.036 0.000 2.179 82 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 82 I C 2.609 178.730 176.117 0.006 0.000 1.088 82 I CA 1.338 62.652 61.300 0.024 0.000 1.357 82 I CB -0.872 37.136 38.000 0.014 0.000 1.051 82 I HN 0.452 nan 8.210 nan 0.000 0.409 83 G N 0.895 109.676 108.800 -0.032 0.000 2.491 83 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 83 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 83 G C 1.890 176.780 174.900 -0.017 0.000 1.180 83 G CA 1.093 46.126 45.100 -0.112 0.000 0.774 83 G HN 0.505 nan 8.290 nan 0.000 0.562 84 A N 0.879 123.784 122.820 0.143 0.000 1.903 84 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 84 A C 2.370 180.037 177.584 0.137 0.000 1.191 84 A CA 1.848 54.042 52.037 0.261 0.000 0.638 84 A CB -0.333 18.809 19.000 0.236 0.000 0.823 84 A HN 0.339 nan 8.150 nan 0.000 0.451 85 I N -0.826 119.793 120.570 0.082 0.000 2.252 85 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 85 I C 2.435 178.572 176.117 0.034 0.000 1.102 85 I CA 1.105 62.436 61.300 0.051 0.000 1.385 85 I CB -1.450 36.565 38.000 0.025 0.000 1.064 85 I HN 0.367 nan 8.210 nan 0.000 0.414 86 L N 0.967 122.201 121.223 0.019 0.000 2.013 86 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 86 L C 2.784 179.663 176.870 0.015 0.000 1.073 86 L CA 2.073 56.916 54.840 0.005 0.000 0.753 86 L CB -1.048 40.993 42.059 -0.030 0.000 0.890 86 L HN 0.168 nan 8.230 nan 0.000 0.432 87 S N -0.826 114.888 115.700 0.024 0.000 2.353 87 S HA -0.265 4.205 4.470 -0.000 0.000 0.222 87 S C 2.050 176.699 174.600 0.081 0.000 1.035 87 S CA 1.914 60.146 58.200 0.053 0.000 1.025 87 S CB -0.207 63.071 63.200 0.130 0.000 0.902 87 S HN 0.585 nan 8.310 nan 0.000 0.440 88 K N 0.502 120.952 120.400 0.084 0.000 2.057 88 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 88 K C 2.336 178.980 176.600 0.074 0.000 1.049 88 K CA 1.481 57.814 56.287 0.077 0.000 0.931 88 K CB -0.190 32.351 32.500 0.068 0.000 0.714 88 K HN 0.510 nan 8.250 nan 0.000 0.440 89 E N 0.750 120.987 120.200 0.063 0.000 2.152 89 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 89 E C 1.176 177.835 176.600 0.099 0.000 0.983 89 E CA 1.252 57.689 56.400 0.063 0.000 0.818 89 E CB 0.436 30.157 29.700 0.036 0.000 0.758 89 E HN 0.217 nan 8.360 nan 0.000 0.467 90 V N -3.540 116.453 119.914 0.131 0.000 3.253 90 V HA 0.581 4.701 4.120 -0.000 0.000 0.320 90 V C 0.470 176.726 176.094 0.271 0.000 1.442 90 V CA 0.111 62.545 62.300 0.224 0.000 1.097 90 V CB 0.054 32.068 31.823 0.319 0.000 1.008 90 V HN 0.173 nan 8.190 nan 0.000 0.463 91 A N 0.287 123.215 122.820 0.181 0.000 2.745 91 A HA -0.277 4.043 4.320 -0.000 0.000 0.296 91 A C 0.497 178.245 177.584 0.274 0.000 1.500 91 A CA 1.741 53.889 52.037 0.185 0.000 0.766 91 A CB -2.042 17.049 19.000 0.153 0.000 1.030 91 A HN 0.971 nan 8.150 nan 0.000 0.489 92 K N 0.207 120.709 120.400 0.171 0.000 2.110 92 K HA 0.517 4.837 4.320 -0.000 0.000 0.263 92 K C 0.829 177.440 176.600 0.017 0.000 0.975 92 K CA 0.063 56.362 56.287 0.021 0.000 0.895 92 K CB 0.935 33.239 32.500 -0.326 0.000 1.060 92 K HN 0.836 nan 8.250 nan 0.000 0.448 93 G N 2.857 111.665 108.800 0.014 0.000 2.305 93 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.243 93 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.243 93 G C 0.388 175.301 174.900 0.021 0.000 1.288 93 G CA -0.017 45.108 45.100 0.043 0.000 0.901 93 G HN 0.885 nan 8.290 nan 0.000 0.516 94 Y N 2.382 122.672 120.300 -0.015 0.000 2.030 94 Y HA -0.335 4.215 4.550 -0.000 0.000 0.272 94 Y C 2.743 178.625 175.900 -0.029 0.000 1.185 94 Y CA 2.595 60.684 58.100 -0.019 0.000 1.120 94 Y CB -0.063 38.393 38.460 -0.007 0.000 0.955 94 Y HN 0.582 nan 8.280 nan 0.000 0.495 95 K N -0.218 120.144 120.400 -0.063 0.000 2.032 95 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 95 K C 2.411 178.894 176.600 -0.195 0.000 1.048 95 K CA 1.961 58.159 56.287 -0.148 0.000 0.927 95 K CB -0.445 32.067 32.500 0.021 0.000 0.712 95 K HN 0.516 nan 8.250 nan 0.000 0.441 96 S N 0.362 115.975 115.700 -0.146 0.000 2.453 96 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 96 S C 2.091 176.557 174.600 -0.223 0.000 1.005 96 S CA 0.740 58.842 58.200 -0.163 0.000 0.949 96 S CB 0.022 63.130 63.200 -0.154 0.000 0.774 96 S HN 0.286 nan 8.310 nan 0.000 0.510 97 A N 1.456 124.121 122.820 -0.259 0.000 1.898 97 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 97 A C 2.349 179.777 177.584 -0.260 0.000 1.181 97 A CA 1.474 53.356 52.037 -0.258 0.000 0.620 97 A CB -0.996 17.866 19.000 -0.231 0.000 0.819 97 A HN 0.465 nan 8.150 nan 0.000 0.442 98 V N -0.603 119.093 119.914 -0.363 0.000 2.427 98 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 98 V C 2.722 178.709 176.094 -0.178 0.000 1.051 98 V CA 2.128 64.250 62.300 -0.297 0.000 1.048 98 V CB -0.688 30.906 31.823 -0.381 0.000 0.666 98 V HN 0.551 nan 8.190 nan 0.000 0.456 99 S N -0.769 114.832 115.700 -0.167 0.000 2.383 99 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 99 S C 2.064 176.614 174.600 -0.083 0.000 1.030 99 S CA 1.889 60.024 58.200 -0.108 0.000 1.002 99 S CB -0.216 62.925 63.200 -0.098 0.000 0.829 99 S HN 0.755 nan 8.310 nan 0.000 0.467 100 E N 0.280 120.423 120.200 -0.095 0.000 2.077 100 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 100 E C 1.912 178.490 176.600 -0.038 0.000 0.989 100 E CA 1.332 57.707 56.400 -0.043 0.000 0.800 100 E CB -0.023 29.638 29.700 -0.065 0.000 0.746 100 E HN 0.327 nan 8.360 nan 0.000 0.452 101 V N 0.573 120.450 119.914 -0.062 0.000 2.237 101 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 101 V C 2.482 178.548 176.094 -0.047 0.000 1.046 101 V CA 1.615 63.885 62.300 -0.049 0.000 1.007 101 V CB -0.504 31.284 31.823 -0.058 0.000 0.638 101 V HN 0.214 nan 8.190 nan 0.000 0.445 102 V N 0.127 120.008 119.914 -0.055 0.000 2.282 102 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 102 V C 2.585 178.654 176.094 -0.042 0.000 1.057 102 V CA 2.650 64.922 62.300 -0.046 0.000 1.032 102 V CB -0.862 30.932 31.823 -0.049 0.000 0.645 102 V HN 0.517 nan 8.190 nan 0.000 0.447 103 R N -0.354 120.118 120.500 -0.046 0.000 2.105 103 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 103 R C 2.290 178.561 176.300 -0.049 0.000 1.135 103 R CA 2.056 58.125 56.100 -0.052 0.000 0.967 103 R CB -0.403 29.865 30.300 -0.053 0.000 0.861 103 R HN 0.596 nan 8.270 nan 0.000 0.442 104 T N 0.362 114.892 114.554 -0.040 0.000 2.777 104 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 104 T C 1.824 176.502 174.700 -0.036 0.000 1.040 104 T CA 1.286 63.363 62.100 -0.038 0.000 1.141 104 T CB -0.261 68.590 68.868 -0.029 0.000 0.868 104 T HN 0.443 nan 8.240 nan 0.000 0.444 105 A N 1.629 124.427 122.820 -0.038 0.000 1.933 105 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 105 A C 2.198 179.779 177.584 -0.004 0.000 1.175 105 A CA 1.594 53.610 52.037 -0.035 0.000 0.628 105 A CB -0.546 18.433 19.000 -0.035 0.000 0.814 105 A HN 0.569 nan 8.150 nan 0.000 0.444 106 E N -0.352 119.846 120.200 -0.003 0.000 2.077 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 106 E C 1.862 178.491 176.600 0.048 0.000 0.989 106 E CA 1.236 57.649 56.400 0.022 0.000 0.800 106 E CB -0.263 29.430 29.700 -0.011 0.000 0.746 106 E HN 0.695 nan 8.360 nan 0.000 0.452 107 I N 0.976 121.549 120.570 0.006 0.000 2.252 107 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 107 I C 2.186 178.339 176.117 0.059 0.000 1.102 107 I CA 0.540 61.851 61.300 0.018 0.000 1.385 107 I CB -0.168 37.813 38.000 -0.032 0.000 1.064 107 I HN 0.146 nan 8.210 nan 0.000 0.414 108 I N 1.048 121.631 120.570 0.021 0.000 2.127 108 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 108 I C 2.115 178.227 176.117 -0.009 0.000 1.075 108 I CA 2.025 63.326 61.300 0.002 0.000 1.334 108 I CB -1.713 36.258 38.000 -0.048 0.000 1.040 108 I HN 0.361 nan 8.210 nan 0.000 0.405 109 N N -0.225 118.493 118.700 0.029 0.000 2.069 109 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 109 N C 2.085 177.642 175.510 0.078 0.000 1.031 109 N CA 1.364 54.456 53.050 0.069 0.000 0.852 109 N CB -0.363 38.236 38.487 0.187 0.000 1.018 109 N HN 0.278 nan 8.380 nan 0.000 0.423 110 Y N 1.433 121.738 120.300 0.009 0.000 2.165 110 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 110 Y C 2.353 178.246 175.900 -0.012 0.000 1.155 110 Y CA 1.569 59.673 58.100 0.007 0.000 1.164 110 Y CB -0.308 38.150 38.460 -0.004 0.000 0.978 110 Y HN 0.069 nan 8.280 nan 0.000 0.513 111 A N 0.164 123.085 122.820 0.168 0.000 1.902 111 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 111 A C 2.399 179.970 177.584 -0.023 0.000 1.181 111 A CA 1.822 53.912 52.037 0.088 0.000 0.623 111 A CB -1.480 17.567 19.000 0.079 0.000 0.818 111 A HN 0.585 nan 8.150 nan 0.000 0.443 112 A N -0.358 122.407 122.820 -0.092 0.000 1.865 112 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 112 A C 1.959 179.466 177.584 -0.129 0.000 1.191 112 A CA 1.821 53.747 52.037 -0.185 0.000 0.623 112 A CB -0.446 18.214 19.000 -0.568 0.000 0.826 112 A HN 0.458 nan 8.150 nan 0.000 0.444 113 E N -0.772 119.357 120.200 -0.119 0.000 2.208 113 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 113 E C 1.925 178.418 176.600 -0.178 0.000 0.988 113 E CA 1.265 57.604 56.400 -0.103 0.000 0.828 113 E CB -0.184 29.455 29.700 -0.102 0.000 0.763 113 E HN 0.762 nan 8.360 nan 0.000 0.478 114 E N 0.527 120.589 120.200 -0.230 0.000 2.072 114 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 114 E C 2.059 178.578 176.600 -0.135 0.000 0.982 114 E CA 1.408 57.690 56.400 -0.198 0.000 0.803 114 E CB -0.578 29.041 29.700 -0.135 0.000 0.755 114 E HN 0.205 nan 8.360 nan 0.000 0.453 115 G N 0.686 109.427 108.800 -0.097 0.000 2.422 115 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 115 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 115 G C 1.364 176.149 174.900 -0.192 0.000 1.140 115 G CA 1.037 46.085 45.100 -0.086 0.000 0.775 115 G HN 0.399 nan 8.290 nan 0.000 0.545 116 L N -1.603 119.521 121.223 -0.164 0.000 2.552 116 L HA 0.350 4.690 4.340 -0.000 0.000 0.227 116 L C 1.805 178.469 176.870 -0.343 0.000 1.146 116 L CA 0.671 55.361 54.840 -0.250 0.000 0.858 116 L CB -0.197 41.828 42.059 -0.058 0.000 0.969 116 L HN 0.003 nan 8.230 nan 0.000 0.451 117 R N -0.537 119.801 120.500 -0.269 0.000 2.507 117 R HA 0.340 4.680 4.340 -0.000 0.000 0.298 117 R C -0.206 175.960 176.300 -0.224 0.000 0.999 117 R CA -0.403 55.566 56.100 -0.218 0.000 1.082 117 R CB 0.146 30.355 30.300 -0.151 0.000 1.246 117 R HN 0.271 nan 8.270 nan 0.000 0.553 118 M N 1.759 121.175 119.600 -0.307 0.000 2.217 118 M HA 0.127 4.607 4.480 -0.000 0.000 0.354 118 M C 0.399 176.580 176.300 -0.199 0.000 1.225 118 M CA 0.509 55.676 55.300 -0.222 0.000 1.137 118 M CB 0.556 33.031 32.600 -0.208 0.000 1.576 118 M HN 0.075 nan 8.290 nan 0.000 0.461 119 E N 1.024 121.154 120.200 -0.116 0.000 2.264 119 E HA 0.759 5.109 4.350 -0.000 0.000 0.260 119 E C 0.071 176.647 176.600 -0.041 0.000 0.961 119 E CA -0.885 55.468 56.400 -0.079 0.000 0.834 119 E CB 1.525 31.189 29.700 -0.060 0.000 1.230 119 E HN 0.745 nan 8.360 nan 0.000 0.412 120 G N 0.178 108.967 108.800 -0.019 0.000 2.552 120 G HA2 0.500 4.460 3.960 -0.000 0.000 0.318 120 G HA3 0.500 4.460 3.960 -0.000 0.000 0.318 120 G C -0.699 174.203 174.900 0.004 0.000 1.240 120 G CA -0.473 44.629 45.100 0.002 0.000 1.002 120 G HN 0.438 nan 8.290 nan 0.000 0.493 121 E N -1.615 118.593 120.200 0.013 0.000 2.336 121 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 121 E C -1.459 175.151 176.600 0.017 0.000 0.906 121 E CA -0.888 55.519 56.400 0.011 0.000 0.781 121 E CB 2.893 32.599 29.700 0.010 0.000 1.261 121 E HN 0.191 nan 8.360 nan 0.000 0.436 122 V N 2.382 122.303 119.914 0.011 0.000 2.443 122 V HA 0.320 4.440 4.120 -0.000 0.000 0.293 122 V C -0.652 175.440 176.094 -0.004 0.000 1.021 122 V CA -0.666 61.638 62.300 0.007 0.000 0.848 122 V CB 0.866 32.694 31.823 0.008 0.000 0.998 122 V HN 0.484 nan 8.190 nan 0.000 0.424 123 L N 4.112 125.328 121.223 -0.010 0.000 2.322 123 L HA 0.605 4.945 4.340 -0.000 0.000 0.279 123 L C 0.176 177.030 176.870 -0.027 0.000 1.036 123 L CA -0.551 54.283 54.840 -0.010 0.000 0.807 123 L CB 1.447 43.504 42.059 -0.004 0.000 1.226 123 L HN 0.496 nan 8.230 nan 0.000 0.433 124 E N 1.801 121.993 120.200 -0.013 0.000 2.146 124 E HA 0.156 4.506 4.350 -0.000 0.000 0.282 124 E C 0.744 177.346 176.600 0.003 0.000 0.989 124 E CA -0.137 56.251 56.400 -0.020 0.000 0.799 124 E CB 1.915 31.610 29.700 -0.010 0.000 1.088 124 E HN 0.807 nan 8.360 nan 0.000 0.397 125 G N 2.902 111.693 108.800 -0.016 0.000 2.422 125 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 125 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 125 G C 1.288 176.222 174.900 0.056 0.000 1.140 125 G CA 0.648 45.755 45.100 0.011 0.000 0.775 125 G HN 0.588 nan 8.290 nan 0.000 0.545 126 G N 0.356 109.171 108.800 0.026 0.000 2.625 126 G HA2 0.017 3.977 3.960 -0.000 0.000 0.214 126 G HA3 0.017 3.977 3.960 -0.000 0.000 0.214 126 G C 1.824 176.748 174.900 0.039 0.000 1.132 126 G CA 1.097 46.215 45.100 0.029 0.000 0.782 126 G HN 0.413 nan 8.290 nan 0.000 0.538 127 S N -0.381 115.355 115.700 0.060 0.000 2.414 127 S HA 0.071 4.541 4.470 -0.000 0.000 0.227 127 S C 1.666 176.308 174.600 0.070 0.000 1.022 127 S CA 0.285 58.517 58.200 0.053 0.000 0.958 127 S CB -0.143 63.096 63.200 0.065 0.000 0.797 127 S HN 0.422 nan 8.310 nan 0.000 0.493 128 F N 2.118 122.059 119.950 -0.016 0.000 2.343 128 F HA 0.221 4.748 4.527 -0.000 0.000 0.286 128 F C 0.600 176.393 175.800 -0.012 0.000 1.057 128 F CA 0.321 58.313 58.000 -0.012 0.000 1.365 128 F CB 0.488 39.481 39.000 -0.012 0.000 1.114 128 F HN 0.116 nan 8.300 nan 0.000 0.545 129 E N -0.785 119.550 120.200 0.224 0.000 2.290 129 E HA 0.511 4.861 4.350 -0.000 0.000 0.274 129 E C 0.145 176.786 176.600 0.068 0.000 0.889 129 E CA -0.235 56.240 56.400 0.126 0.000 0.760 129 E CB 1.649 31.465 29.700 0.194 0.000 1.206 129 E HN 0.067 nan 8.360 nan 0.000 0.419 130 A N 3.631 126.469 122.820 0.030 0.000 1.927 130 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 130 A C 2.250 179.844 177.584 0.018 0.000 1.185 130 A CA 2.458 54.505 52.037 0.016 0.000 0.639 130 A CB -1.006 17.997 19.000 0.005 0.000 0.820 130 A HN 0.904 nan 8.150 nan 0.000 0.451 131 A N -1.027 121.808 122.820 0.025 0.000 2.076 131 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 131 A C 1.976 179.569 177.584 0.015 0.000 1.160 131 A CA 1.818 53.866 52.037 0.019 0.000 0.653 131 A CB -0.470 18.544 19.000 0.023 0.000 0.801 131 A HN 0.457 nan 8.150 nan 0.000 0.455 132 S N -0.577 115.137 115.700 0.022 0.000 2.583 132 S HA 0.081 4.551 4.470 -0.000 0.000 0.239 132 S C 1.321 175.918 174.600 -0.005 0.000 0.966 132 S CA 0.232 58.437 58.200 0.008 0.000 0.973 132 S CB 0.104 63.314 63.200 0.016 0.000 0.794 132 S HN 0.832 nan 8.310 nan 0.000 0.463 133 K N 1.297 121.696 120.400 -0.003 0.000 2.360 133 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 133 K C 1.093 177.674 176.600 -0.033 0.000 1.046 133 K CA 1.004 57.283 56.287 -0.013 0.000 0.940 133 K CB -0.023 32.472 32.500 -0.007 0.000 0.748 133 K HN -0.002 nan 8.250 nan 0.000 0.465 134 K N 1.125 121.501 120.400 -0.041 0.000 2.358 134 K HA 0.112 4.432 4.320 -0.000 0.000 0.197 134 K C -0.015 176.517 176.600 -0.113 0.000 1.025 134 K CA 0.108 56.358 56.287 -0.062 0.000 1.104 134 K CB 0.673 33.151 32.500 -0.037 0.000 0.855 134 K HN 0.145 nan 8.250 nan 0.000 0.531 135 K N 2.181 122.518 120.400 -0.106 0.000 2.227 135 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 135 K C -0.276 176.206 176.600 -0.196 0.000 1.041 135 K CA -0.345 55.851 56.287 -0.152 0.000 0.905 135 K CB 0.543 32.993 32.500 -0.085 0.000 1.068 135 K HN 0.052 nan 8.250 nan 0.000 0.470 136 I N 0.034 120.400 120.570 -0.339 0.000 2.785 136 I HA 0.669 4.839 4.170 -0.000 0.000 0.302 136 I C -1.173 174.804 176.117 -0.233 0.000 1.069 136 I CA -1.078 60.047 61.300 -0.292 0.000 1.045 136 I CB 2.389 40.173 38.000 -0.361 0.000 1.236 136 I HN 0.547 nan 8.210 nan 0.000 0.429 137 A N 5.000 127.758 122.820 -0.103 0.000 2.273 137 A HA 0.681 5.002 4.320 -0.000 0.000 0.315 137 A C -0.707 176.891 177.584 0.022 0.000 1.256 137 A CA -0.575 51.449 52.037 -0.022 0.000 0.851 137 A CB 1.190 20.181 19.000 -0.015 0.000 1.172 137 A HN 0.561 nan 8.150 nan 0.000 0.508 138 V N 4.304 124.273 119.914 0.092 0.000 2.334 138 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 138 V C -0.178 175.961 176.094 0.074 0.000 1.040 138 V CA -0.223 62.139 62.300 0.105 0.000 0.866 138 V CB 0.993 32.926 31.823 0.183 0.000 1.019 138 V HN 0.600 nan 8.190 nan 0.000 0.468 139 V N 7.070 127.013 119.914 0.049 0.000 2.370 139 V HA 0.558 4.678 4.120 -0.000 0.000 0.283 139 V C 0.170 176.286 176.094 0.037 0.000 1.023 139 V CA -0.643 61.681 62.300 0.039 0.000 0.857 139 V CB 1.350 33.190 31.823 0.028 0.000 0.985 139 V HN 0.824 nan 8.190 nan 0.000 0.443 140 R N 3.581 124.106 120.500 0.041 0.000 2.750 140 R HA 0.641 4.981 4.340 -0.000 0.000 0.281 140 R C -0.561 175.769 176.300 0.050 0.000 0.972 140 R CA -0.965 55.162 56.100 0.046 0.000 0.912 140 R CB 2.503 32.836 30.300 0.055 0.000 1.187 140 R HN 0.594 nan 8.270 nan 0.000 0.464 141 R N 1.479 122.015 120.500 0.060 0.000 2.490 141 R HA 0.211 4.551 4.340 -0.000 0.000 0.278 141 R C -0.334 176.016 176.300 0.084 0.000 1.069 141 R CA -0.122 56.018 56.100 0.066 0.000 1.080 141 R CB 0.860 31.197 30.300 0.062 0.000 1.030 141 R HN 0.584 nan 8.270 nan 0.000 0.491 142 E N 2.388 122.626 120.200 0.062 0.000 2.393 142 E HA 0.341 4.691 4.350 -0.000 0.000 0.273 142 E C -2.491 174.135 176.600 0.045 0.000 0.918 142 E CA -2.122 54.305 56.400 0.046 0.000 0.773 142 E CB 2.490 32.207 29.700 0.029 0.000 1.275 142 E HN 0.341 nan 8.360 nan 0.000 0.451 143 P HA -0.033 nan 4.420 nan 0.000 0.274 143 P C 0.713 178.040 177.300 0.045 0.000 1.260 143 P CA -0.111 63.013 63.100 0.041 0.000 0.793 143 P CB 0.784 32.513 31.700 0.048 0.000 1.048 144 V N -3.947 115.997 119.914 0.051 0.000 3.471 144 V HA 0.449 4.569 4.120 -0.000 0.000 0.258 144 V C 1.103 177.234 176.094 0.062 0.000 1.192 144 V CA 1.244 63.587 62.300 0.072 0.000 1.116 144 V CB -0.681 31.218 31.823 0.127 0.000 0.792 144 V HN 0.875 nan 8.190 nan 0.000 0.459 145 G N 0.992 109.825 108.800 0.055 0.000 2.145 145 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.203 145 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.203 145 G C -0.832 174.088 174.900 0.034 0.000 1.096 145 G CA -0.153 44.972 45.100 0.041 0.000 1.282 145 G HN 0.764 nan 8.290 nan 0.000 0.474 146 L N 1.665 122.891 121.223 0.005 0.000 2.275 146 L HA 0.811 5.151 4.340 -0.000 0.000 0.288 146 L C -0.174 176.707 176.870 0.019 0.000 1.046 146 L CA -0.793 54.036 54.840 -0.019 0.000 0.805 146 L CB 1.627 43.625 42.059 -0.101 0.000 1.193 146 L HN 0.594 nan 8.230 nan 0.000 0.426 147 V N 6.318 126.259 119.914 0.045 0.000 2.448 147 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 147 V C -0.461 175.707 176.094 0.124 0.000 1.025 147 V CA -0.674 61.690 62.300 0.107 0.000 0.859 147 V CB 1.573 33.431 31.823 0.059 0.000 0.988 147 V HN 0.707 nan 8.190 nan 0.000 0.431 148 L N 5.700 127.023 121.223 0.167 0.000 2.260 148 L HA 0.806 5.146 4.340 -0.000 0.000 0.289 148 L C 0.284 177.301 176.870 0.244 0.000 1.057 148 L CA -0.048 54.909 54.840 0.194 0.000 0.811 148 L CB 0.784 42.944 42.059 0.168 0.000 1.184 148 L HN 0.722 nan 8.230 nan 0.000 0.429 149 A N 6.992 129.967 122.820 0.258 0.000 2.271 149 A HA 0.739 5.059 4.320 -0.000 0.000 0.317 149 A C -0.626 177.187 177.584 0.382 0.000 1.245 149 A CA -0.427 51.781 52.037 0.286 0.000 0.857 149 A CB 0.247 19.375 19.000 0.213 0.000 1.175 149 A HN 0.710 nan 8.150 nan 0.000 0.512 150 I N 3.169 123.939 120.570 0.333 0.000 2.411 150 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 150 I C 0.551 176.775 176.117 0.178 0.000 1.012 150 I CA -0.271 61.222 61.300 0.321 0.000 1.119 150 I CB 1.941 40.211 38.000 0.451 0.000 1.261 150 I HN 0.730 nan 8.210 nan 0.000 0.448 151 S N 7.589 123.446 115.700 0.262 0.000 2.713 151 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 151 S C -2.675 171.968 174.600 0.072 0.000 1.161 151 S CA -1.308 56.980 58.200 0.146 0.000 0.999 151 S CB 1.799 65.159 63.200 0.266 0.000 1.039 151 S HN 0.354 nan 8.310 nan 0.000 0.548 152 P HA 0.321 nan 4.420 nan 0.000 0.287 152 P C 0.498 177.864 177.300 0.110 0.000 1.290 152 P CA -0.849 62.269 63.100 0.030 0.000 0.889 152 P CB 0.719 32.379 31.700 -0.067 0.000 1.190 153 F N 1.705 121.749 119.950 0.157 0.000 2.293 153 F HA -0.113 4.414 4.527 0.000 0.000 0.300 153 F C 1.448 177.371 175.800 0.206 0.000 1.086 153 F CA 1.442 59.543 58.000 0.169 0.000 1.375 153 F CB -1.667 37.429 39.000 0.159 0.000 1.045 153 F HN 0.152 nan 8.300 nan 0.000 0.516 154 N N -0.728 117.555 118.700 -0.694 0.000 2.515 154 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 154 N C -0.639 174.674 175.510 -0.327 0.000 1.109 154 N CA 0.708 53.548 53.050 -0.350 0.000 0.903 154 N CB -0.682 37.626 38.487 -0.299 0.000 0.969 154 N HN 0.556 nan 8.380 nan 0.000 0.450 155 Y N -0.572 119.665 120.300 -0.105 0.000 2.813 155 Y HA 0.279 4.829 4.550 0.000 0.000 0.269 155 Y C -1.937 173.953 175.900 -0.017 0.000 0.963 155 Y CA -1.395 56.654 58.100 -0.085 0.000 1.147 155 Y CB 1.289 39.683 38.460 -0.111 0.000 1.174 155 Y HN -0.061 nan 8.280 nan 0.000 0.606 156 P HA -0.176 nan 4.420 nan 0.000 0.218 156 P C 1.117 178.541 177.300 0.207 0.000 1.146 156 P CA 1.528 64.749 63.100 0.201 0.000 0.813 156 P CB 0.771 32.587 31.700 0.193 0.000 0.778 157 V N 0.341 120.335 119.914 0.133 0.000 2.521 157 V HA -0.040 4.080 4.120 -0.000 0.000 0.239 157 V C 2.734 178.843 176.094 0.026 0.000 1.053 157 V CA 1.382 63.732 62.300 0.085 0.000 1.073 157 V CB -1.382 30.481 31.823 0.066 0.000 0.746 157 V HN 0.149 nan 8.190 nan 0.000 0.476 158 N N 0.704 119.436 118.700 0.053 0.000 2.104 158 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 158 N C 1.427 176.901 175.510 -0.059 0.000 1.024 158 N CA 1.317 54.370 53.050 0.005 0.000 0.853 158 N CB -0.036 38.482 38.487 0.052 0.000 1.008 158 N HN 0.250 nan 8.380 nan 0.000 0.424 159 L N 0.819 122.019 121.223 -0.038 0.000 2.645 159 L HA 0.167 4.507 4.340 -0.000 0.000 0.235 159 L C 1.629 178.461 176.870 -0.063 0.000 1.150 159 L CA 0.195 54.986 54.840 -0.082 0.000 0.911 159 L CB -0.908 41.105 42.059 -0.076 0.000 1.077 159 L HN 0.149 nan 8.230 nan 0.000 0.438 160 A N -1.162 121.594 122.820 -0.108 0.000 1.944 160 A HA 0.313 4.633 4.320 -0.000 0.000 0.209 160 A C 2.211 179.650 177.584 -0.242 0.000 1.328 160 A CA 0.695 52.549 52.037 -0.305 0.000 0.693 160 A CB -0.850 17.811 19.000 -0.564 0.000 0.994 160 A HN 0.327 nan 8.150 nan 0.000 0.485 161 G N 0.563 109.280 108.800 -0.138 0.000 2.432 161 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 161 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 161 G C 1.866 176.746 174.900 -0.034 0.000 1.135 161 G CA 1.840 46.911 45.100 -0.048 0.000 0.767 161 G HN 0.877 nan 8.290 nan 0.000 0.550 162 S N 0.279 115.946 115.700 -0.055 0.000 2.440 162 S HA -0.045 4.425 4.470 -0.000 0.000 0.238 162 S C 1.989 176.583 174.600 -0.010 0.000 1.010 162 S CA 1.584 59.759 58.200 -0.040 0.000 0.972 162 S CB -0.120 63.032 63.200 -0.080 0.000 0.774 162 S HN 0.527 nan 8.310 nan 0.000 0.501 163 K N 0.282 120.670 120.400 -0.021 0.000 2.262 163 K HA 0.376 4.696 4.320 -0.000 0.000 0.200 163 K C 2.019 178.616 176.600 -0.005 0.000 1.058 163 K CA 0.552 56.840 56.287 0.002 0.000 0.974 163 K CB -0.169 32.347 32.500 0.026 0.000 0.910 163 K HN 0.306 nan 8.250 nan 0.000 0.484 164 I N 1.923 122.474 120.570 -0.031 0.000 2.113 164 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 164 I C 2.632 178.779 176.117 0.049 0.000 1.070 164 I CA 1.379 62.668 61.300 -0.018 0.000 1.332 164 I CB -0.466 37.465 38.000 -0.115 0.000 1.044 164 I HN 0.123 nan 8.210 nan 0.000 0.402 165 A N 1.286 124.153 122.820 0.079 0.000 1.865 165 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 165 A C 0.095 177.732 177.584 0.088 0.000 1.191 165 A CA 1.946 54.048 52.037 0.108 0.000 0.623 165 A CB -2.047 17.000 19.000 0.079 0.000 0.826 165 A HN 0.273 nan 8.150 nan 0.000 0.444 166 P HA -0.125 nan 4.420 nan 0.000 0.216 166 P C 1.650 178.975 177.300 0.043 0.000 1.150 166 P CA 1.926 65.055 63.100 0.048 0.000 0.837 166 P CB -0.082 31.639 31.700 0.035 0.000 0.786 167 A N -0.890 121.949 122.820 0.032 0.000 1.897 167 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 167 A C 2.167 179.827 177.584 0.127 0.000 1.181 167 A CA 1.224 53.277 52.037 0.025 0.000 0.620 167 A CB -1.498 17.497 19.000 -0.008 0.000 0.821 167 A HN 0.104 nan 8.150 nan 0.000 0.443 168 L N -1.027 120.311 121.223 0.190 0.000 2.072 168 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 168 L C 2.466 179.580 176.870 0.407 0.000 1.079 168 L CA 0.949 56.023 54.840 0.390 0.000 0.752 168 L CB -0.477 41.806 42.059 0.373 0.000 0.906 168 L HN 0.416 nan 8.230 nan 0.000 0.436 169 I N 0.672 121.382 120.570 0.234 0.000 2.286 169 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 169 I C 2.397 178.601 176.117 0.145 0.000 1.115 169 I CA 1.440 62.834 61.300 0.155 0.000 1.392 169 I CB -0.312 37.751 38.000 0.106 0.000 1.065 169 I HN 0.114 nan 8.210 nan 0.000 0.418 170 A N -0.381 122.527 122.820 0.145 0.000 2.167 170 A HA 0.374 4.694 4.320 -0.000 0.000 0.214 170 A C 1.901 179.516 177.584 0.052 0.000 1.151 170 A CA 0.791 52.920 52.037 0.153 0.000 0.735 170 A CB -0.924 18.137 19.000 0.101 0.000 0.802 170 A HN 0.904 nan 8.150 nan 0.000 0.467 171 G N -1.282 107.540 108.800 0.036 0.000 2.168 171 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.197 171 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.197 171 G C -0.058 174.982 174.900 0.232 0.000 0.997 171 G CA -0.013 45.059 45.100 -0.046 0.000 0.658 171 G HN 0.452 nan 8.290 nan 0.000 0.513 172 N N -0.186 118.675 118.700 0.268 0.000 2.413 172 N HA 0.608 5.348 4.740 -0.000 0.000 0.266 172 N C 0.485 176.139 175.510 0.240 0.000 1.238 172 N CA 0.515 53.689 53.050 0.206 0.000 0.972 172 N CB 1.937 40.481 38.487 0.095 0.000 1.210 172 N HN 0.710 nan 8.380 nan 0.000 0.547 173 V N -1.581 118.380 119.914 0.078 0.000 2.815 173 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 173 V C -0.284 175.786 176.094 -0.040 0.000 1.064 173 V CA -0.833 61.425 62.300 -0.070 0.000 0.952 173 V CB 1.961 33.725 31.823 -0.098 0.000 1.020 173 V HN 0.360 nan 8.190 nan 0.000 0.439 174 I N 2.094 122.619 120.570 -0.075 0.000 2.530 174 I HA 0.792 4.962 4.170 -0.000 0.000 0.297 174 I C 0.146 176.211 176.117 -0.087 0.000 1.011 174 I CA -0.642 60.642 61.300 -0.027 0.000 1.107 174 I CB 1.812 39.836 38.000 0.039 0.000 1.285 174 I HN 1.019 nan 8.210 nan 0.000 0.436 175 A N 6.279 129.103 122.820 0.007 0.000 2.363 175 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 175 A C -1.198 176.445 177.584 0.098 0.000 1.237 175 A CA -0.420 51.618 52.037 0.001 0.000 0.773 175 A CB 0.518 19.639 19.000 0.202 0.000 1.153 175 A HN 0.439 nan 8.150 nan 0.000 0.473 176 F N 3.526 123.373 119.950 -0.171 0.000 2.385 176 F HA 0.667 5.194 4.527 0.000 0.000 0.360 176 F C -0.024 175.766 175.800 -0.016 0.000 1.122 176 F CA -1.409 56.559 58.000 -0.054 0.000 1.090 176 F CB 1.457 40.445 39.000 -0.020 0.000 1.150 176 F HN 0.383 nan 8.300 nan 0.000 0.472 177 K N 9.597 129.921 120.400 -0.126 0.000 2.347 177 K HA 0.489 4.809 4.320 -0.000 0.000 0.262 177 K C -3.014 173.398 176.600 -0.313 0.000 1.052 177 K CA -2.494 53.632 56.287 -0.269 0.000 0.946 177 K CB 0.734 33.234 32.500 -0.000 0.000 1.220 177 K HN 0.318 nan 8.250 nan 0.000 0.450 178 P HA 0.306 nan 4.420 nan 0.000 0.279 178 P C -2.666 174.628 177.300 -0.011 0.000 1.282 178 P CA -1.738 61.228 63.100 -0.223 0.000 0.788 178 P CB 0.203 31.720 31.700 -0.306 0.000 1.139 179 P HA 0.076 nan 4.420 nan 0.000 0.279 179 P C 0.799 178.151 177.300 0.086 0.000 1.239 179 P CA 0.104 63.281 63.100 0.128 0.000 0.789 179 P CB 0.353 32.181 31.700 0.212 0.000 0.933 180 T N 0.853 115.451 114.554 0.073 0.000 2.607 180 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 180 T C 1.042 175.774 174.700 0.054 0.000 1.049 180 T CA 1.617 63.746 62.100 0.048 0.000 1.162 180 T CB -0.589 68.308 68.868 0.049 0.000 0.863 180 T HN 0.436 nan 8.240 nan 0.000 0.424 181 Q N 1.166 121.010 119.800 0.074 0.000 2.513 181 Q HA 0.415 4.755 4.340 -0.000 0.000 0.227 181 Q C 0.633 176.709 176.000 0.127 0.000 1.257 181 Q CA 0.403 56.250 55.803 0.073 0.000 0.915 181 Q CB -0.446 28.310 28.738 0.030 0.000 1.507 181 Q HN 0.525 nan 8.270 nan 0.000 0.543 182 G N 0.858 109.713 108.800 0.092 0.000 2.935 182 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.213 182 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.213 182 G C 1.072 176.010 174.900 0.064 0.000 0.984 182 G CA 0.111 45.278 45.100 0.111 0.000 0.790 182 G HN 0.420 nan 8.290 nan 0.000 0.538 183 S N 0.412 116.125 115.700 0.022 0.000 2.400 183 S HA -0.035 4.435 4.470 -0.000 0.000 0.232 183 S C 2.310 176.864 174.600 -0.078 0.000 1.025 183 S CA 1.413 59.597 58.200 -0.026 0.000 0.993 183 S CB -0.237 62.942 63.200 -0.036 0.000 0.808 183 S HN 0.503 nan 8.310 nan 0.000 0.478 184 I N 0.959 121.431 120.570 -0.163 0.000 2.179 184 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 184 I C 2.424 178.397 176.117 -0.241 0.000 1.088 184 I CA 0.982 62.036 61.300 -0.410 0.000 1.357 184 I CB -0.455 37.240 38.000 -0.507 0.000 1.051 184 I HN 0.216 nan 8.210 nan 0.000 0.409 185 S N 0.825 116.476 115.700 -0.083 0.000 2.356 185 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 185 S C 2.155 176.823 174.600 0.113 0.000 1.032 185 S CA 1.379 59.587 58.200 0.013 0.000 1.005 185 S CB -0.854 62.375 63.200 0.048 0.000 0.867 185 S HN 0.643 nan 8.310 nan 0.000 0.449 186 G N 2.045 110.948 108.800 0.171 0.000 2.491 186 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 186 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 186 G C 1.301 176.426 174.900 0.375 0.000 1.180 186 G CA 0.830 46.156 45.100 0.377 0.000 0.774 186 G HN 0.450 nan 8.290 nan 0.000 0.562 187 L N 0.056 121.397 121.223 0.197 0.000 2.191 187 L HA 0.012 4.353 4.340 -0.000 0.000 0.212 187 L C 2.863 179.908 176.870 0.292 0.000 1.103 187 L CA 0.307 55.309 54.840 0.270 0.000 0.769 187 L CB -0.345 41.822 42.059 0.180 0.000 0.908 187 L HN 0.209 nan 8.230 nan 0.000 0.438 188 L N -0.742 120.580 121.223 0.165 0.000 2.093 188 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 188 L C 2.557 179.552 176.870 0.209 0.000 1.085 188 L CA 0.653 55.584 54.840 0.153 0.000 0.755 188 L CB -0.373 41.731 42.059 0.076 0.000 0.904 188 L HN 0.281 nan 8.230 nan 0.000 0.435 189 L N 0.487 121.864 121.223 0.257 0.000 2.017 189 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 189 L C 2.698 179.804 176.870 0.394 0.000 1.073 189 L CA 2.044 57.049 54.840 0.276 0.000 0.745 189 L CB -0.815 41.430 42.059 0.309 0.000 0.894 189 L HN 0.137 nan 8.230 nan 0.000 0.432 190 A N -0.688 122.460 122.820 0.547 0.000 1.927 190 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 190 A C 2.172 180.014 177.584 0.429 0.000 1.185 190 A CA 2.136 54.572 52.037 0.665 0.000 0.639 190 A CB -0.836 18.601 19.000 0.728 0.000 0.820 190 A HN 0.644 nan 8.150 nan 0.000 0.451 191 E N -0.638 119.854 120.200 0.487 0.000 2.114 191 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 191 E C 2.255 178.953 176.600 0.164 0.000 1.008 191 E CA 1.170 57.811 56.400 0.401 0.000 0.810 191 E CB -0.308 29.539 29.700 0.245 0.000 0.739 191 E HN 0.668 nan 8.360 nan 0.000 0.456 192 A N 0.064 122.928 122.820 0.074 0.000 2.019 192 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 192 A C 1.774 179.209 177.584 -0.249 0.000 1.164 192 A CA 1.025 53.000 52.037 -0.103 0.000 0.644 192 A CB -0.491 18.392 19.000 -0.195 0.000 0.805 192 A HN 0.176 nan 8.150 nan 0.000 0.449 193 F N -0.265 119.534 119.950 -0.252 0.000 2.219 193 F HA 0.091 4.618 4.527 -0.000 0.000 0.294 193 F C 2.749 178.385 175.800 -0.273 0.000 1.086 193 F CA 0.832 58.608 58.000 -0.372 0.000 1.330 193 F CB -0.423 38.058 39.000 -0.865 0.000 1.047 193 F HN 0.235 nan 8.300 nan 0.000 0.495 194 A N -0.088 122.596 122.820 -0.226 0.000 1.883 194 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 194 A C 2.129 179.701 177.584 -0.020 0.000 1.186 194 A CA 2.058 53.878 52.037 -0.361 0.000 0.624 194 A CB -0.935 17.656 19.000 -0.681 0.000 0.822 194 A HN 0.454 nan 8.150 nan 0.000 0.444 195 E N -0.219 119.996 120.200 0.026 0.000 2.204 195 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 195 E C 1.928 178.562 176.600 0.056 0.000 0.989 195 E CA 0.784 57.222 56.400 0.063 0.000 0.824 195 E CB -0.231 29.503 29.700 0.057 0.000 0.756 195 E HN 0.537 nan 8.360 nan 0.000 0.477 196 A N 0.503 123.337 122.820 0.022 0.000 2.067 196 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 196 A C 1.798 179.506 177.584 0.206 0.000 1.158 196 A CA 1.174 53.258 52.037 0.078 0.000 0.661 196 A CB -0.727 18.280 19.000 0.012 0.000 0.801 196 A HN 0.511 nan 8.150 nan 0.000 0.452 197 G N -1.691 107.197 108.800 0.148 0.000 2.182 197 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.248 197 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.248 197 G C -0.184 174.765 174.900 0.082 0.000 1.042 197 G CA 0.124 45.334 45.100 0.183 0.000 0.775 197 G HN 0.373 nan 8.290 nan 0.000 0.501 198 L N 0.706 121.847 121.223 -0.136 0.000 2.456 198 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 198 L C -1.253 175.457 176.870 -0.267 0.000 1.189 198 L CA -1.177 53.346 54.840 -0.528 0.000 0.846 198 L CB 0.016 41.823 42.059 -0.420 0.000 1.111 198 L HN -0.018 nan 8.230 nan 0.000 0.475 199 P HA -0.011 nan 4.420 nan 0.000 0.263 199 P C -0.746 176.481 177.300 -0.121 0.000 1.175 199 P CA -0.060 62.982 63.100 -0.095 0.000 0.761 199 P CB 0.378 32.075 31.700 -0.005 0.000 0.794 200 A N 3.429 126.205 122.820 -0.073 0.000 2.567 200 A HA 0.367 4.687 4.320 -0.000 0.000 0.240 200 A C 1.679 179.161 177.584 -0.169 0.000 1.053 200 A CA 0.884 52.849 52.037 -0.121 0.000 0.755 200 A CB -1.240 17.698 19.000 -0.104 0.000 0.978 200 A HN 0.912 nan 8.150 nan 0.000 0.507 201 G N 1.014 109.675 108.800 -0.230 0.000 2.268 201 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.240 201 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.240 201 G C 1.020 175.768 174.900 -0.254 0.000 1.010 201 G CA 0.643 45.596 45.100 -0.245 0.000 0.618 201 G HN 1.263 nan 8.290 nan 0.000 0.516 202 V N -0.166 119.564 119.914 -0.307 0.000 2.358 202 V HA 0.249 4.369 4.120 -0.000 0.000 0.246 202 V C 1.181 177.074 176.094 -0.336 0.000 1.047 202 V CA 2.133 64.133 62.300 -0.500 0.000 1.035 202 V CB -0.256 30.961 31.823 -1.010 0.000 0.658 202 V HN 0.550 nan 8.190 nan 0.000 0.452 203 F N 1.146 120.892 119.950 -0.340 0.000 2.493 203 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 203 F C -0.321 175.417 175.800 -0.104 0.000 1.126 203 F CA -0.760 57.084 58.000 -0.259 0.000 0.937 203 F CB 1.027 39.829 39.000 -0.330 0.000 1.146 203 F HN 0.013 nan 8.300 nan 0.000 0.442 204 N N 2.462 120.560 118.700 -1.003 0.000 2.416 204 N HA 0.421 5.161 4.740 -0.000 0.000 0.276 204 N C -1.448 173.619 175.510 -0.739 0.000 1.261 204 N CA -0.643 51.966 53.050 -0.735 0.000 0.790 204 N CB 2.317 40.554 38.487 -0.417 0.000 1.554 204 N HN 0.620 nan 8.380 nan 0.000 0.481 205 T N -1.976 112.326 114.554 -0.419 0.000 2.924 205 T HA 0.798 5.148 4.350 -0.000 0.000 0.291 205 T C -0.343 174.230 174.700 -0.213 0.000 1.045 205 T CA -0.620 61.311 62.100 -0.281 0.000 1.015 205 T CB 1.213 70.013 68.868 -0.114 0.000 1.103 205 T HN 0.362 nan 8.240 nan 0.000 0.496 206 I N 1.875 122.308 120.570 -0.227 0.000 2.619 206 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 206 I C -0.306 175.722 176.117 -0.147 0.000 1.100 206 I CA -0.855 60.348 61.300 -0.163 0.000 1.043 206 I CB 2.741 40.650 38.000 -0.151 0.000 1.239 206 I HN 1.053 nan 8.210 nan 0.000 0.420 207 T N 1.185 115.690 114.554 -0.082 0.000 2.903 207 T HA 0.946 5.296 4.350 -0.000 0.000 0.299 207 T C -0.408 174.279 174.700 -0.022 0.000 1.093 207 T CA -0.863 61.204 62.100 -0.055 0.000 1.002 207 T CB 2.356 71.207 68.868 -0.028 0.000 1.127 207 T HN 1.175 nan 8.240 nan 0.000 0.488 208 G N 1.062 109.859 108.800 -0.006 0.000 2.352 208 G HA2 0.346 4.306 3.960 -0.000 0.000 0.305 208 G HA3 0.346 4.306 3.960 -0.000 0.000 0.305 208 G C -1.470 173.444 174.900 0.024 0.000 1.537 208 G CA -1.300 43.805 45.100 0.009 0.000 0.959 208 G HN 0.735 nan 8.290 nan 0.000 0.668 209 R N 0.582 121.099 120.500 0.028 0.000 2.421 209 R HA 0.242 4.582 4.340 -0.000 0.000 0.305 209 R C 1.754 178.082 176.300 0.046 0.000 1.039 209 R CA 0.483 56.605 56.100 0.037 0.000 1.003 209 R CB 0.787 31.106 30.300 0.032 0.000 0.959 209 R HN 0.926 nan 8.270 nan 0.000 0.427 210 G N 1.642 110.477 108.800 0.059 0.000 2.462 210 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 210 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 210 G C 0.977 175.913 174.900 0.059 0.000 1.121 210 G CA 0.785 45.928 45.100 0.072 0.000 0.758 210 G HN 0.610 nan 8.290 nan 0.000 0.559 211 S N -0.669 115.060 115.700 0.047 0.000 2.851 211 S HA 0.279 4.749 4.470 -0.000 0.000 0.227 211 S C 0.999 175.618 174.600 0.032 0.000 0.958 211 S CA 0.756 58.978 58.200 0.036 0.000 0.990 211 S CB 0.114 63.332 63.200 0.029 0.000 0.790 211 S HN 0.623 nan 8.310 nan 0.000 0.509 212 E N 0.170 120.393 120.200 0.039 0.000 3.027 212 E HA 0.208 4.558 4.350 -0.000 0.000 0.221 212 E C 1.328 177.955 176.600 0.046 0.000 1.070 212 E CA 0.472 56.891 56.400 0.032 0.000 1.705 212 E CB 0.163 29.874 29.700 0.018 0.000 1.998 212 E HN 0.592 nan 8.360 nan 0.000 0.976 213 I N -1.997 118.611 120.570 0.063 0.000 4.139 213 I HA 0.437 4.607 4.170 -0.000 0.000 0.335 213 I C 1.811 178.020 176.117 0.154 0.000 1.327 213 I CA 0.190 61.555 61.300 0.108 0.000 1.112 213 I CB 0.406 38.453 38.000 0.079 0.000 1.058 213 I HN 0.056 nan 8.210 nan 0.000 0.396 214 G N 2.181 111.046 108.800 0.108 0.000 2.545 214 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 214 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 214 G C 1.045 176.004 174.900 0.099 0.000 1.218 214 G CA 1.631 46.791 45.100 0.100 0.000 0.787 214 G HN 0.357 nan 8.290 nan 0.000 0.571 215 D N -0.864 119.587 120.400 0.086 0.000 2.182 215 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 215 D C 1.907 178.266 176.300 0.098 0.000 0.986 215 D CA 0.713 54.752 54.000 0.066 0.000 0.847 215 D CB -0.293 40.541 40.800 0.057 0.000 0.942 215 D HN 0.389 nan 8.370 nan 0.000 0.467 216 Y N 1.675 122.007 120.300 0.054 0.000 2.089 216 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 216 Y C 2.254 178.259 175.900 0.175 0.000 1.139 216 Y CA 1.481 59.633 58.100 0.086 0.000 1.123 216 Y CB -0.508 37.997 38.460 0.075 0.000 0.980 216 Y HN 0.033 nan 8.280 nan 0.000 0.493 217 I N -2.260 118.445 120.570 0.225 0.000 2.335 217 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 217 I C 1.730 177.953 176.117 0.177 0.000 1.129 217 I CA 1.711 63.178 61.300 0.278 0.000 1.402 217 I CB -0.973 37.177 38.000 0.250 0.000 1.069 217 I HN 0.079 nan 8.210 nan 0.000 0.424 218 V N 1.136 121.095 119.914 0.076 0.000 2.535 218 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 218 V C 2.421 178.487 176.094 -0.047 0.000 1.045 218 V CA 1.722 64.028 62.300 0.011 0.000 1.058 218 V CB -0.625 31.189 31.823 -0.013 0.000 0.689 218 V HN 0.403 nan 8.190 nan 0.000 0.461 219 E N -1.227 118.930 120.200 -0.071 0.000 2.285 219 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 219 E C 0.875 177.389 176.600 -0.144 0.000 0.997 219 E CA -0.119 56.217 56.400 -0.106 0.000 0.845 219 E CB 0.015 29.656 29.700 -0.099 0.000 0.782 219 E HN 0.520 nan 8.360 nan 0.000 0.491 220 H N 1.688 120.571 119.070 -0.311 0.000 3.157 220 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 220 H C 0.918 176.089 175.328 -0.262 0.000 0.961 220 H CA 0.596 56.444 56.048 -0.334 0.000 1.428 220 H CB 0.697 30.283 29.762 -0.293 0.000 1.459 220 H HN 0.104 nan 8.280 nan 0.000 0.566 221 Q N 3.981 123.825 119.800 0.073 0.000 2.541 221 Q HA -0.028 4.312 4.340 -0.000 0.000 0.215 221 Q C 1.812 177.817 176.000 0.008 0.000 0.977 221 Q CA 0.809 56.624 55.803 0.021 0.000 0.934 221 Q CB -0.002 28.730 28.738 -0.011 0.000 0.988 221 Q HN 0.718 nan 8.270 nan 0.000 0.521 222 A N 0.022 122.851 122.820 0.014 0.000 2.014 222 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 222 A C 1.146 178.505 177.584 -0.375 0.000 1.163 222 A CA 0.183 52.062 52.037 -0.264 0.000 0.652 222 A CB 0.161 18.819 19.000 -0.571 0.000 0.808 222 A HN 0.134 nan 8.150 nan 0.000 0.449 223 V N 1.712 121.348 119.914 -0.463 0.000 2.521 223 V HA 0.002 4.122 4.120 -0.000 0.000 0.286 223 V C 0.685 176.695 176.094 -0.140 0.000 1.034 223 V CA 0.498 62.591 62.300 -0.344 0.000 1.045 223 V CB 0.473 32.097 31.823 -0.332 0.000 0.974 223 V HN 0.612 nan 8.190 nan 0.000 0.480 224 N N 3.304 121.971 118.700 -0.054 0.000 2.415 224 N HA 0.196 4.936 4.740 -0.000 0.000 0.174 224 N C -0.328 175.252 175.510 0.116 0.000 1.048 224 N CA 0.256 53.321 53.050 0.024 0.000 0.895 224 N CB 0.432 38.948 38.487 0.049 0.000 1.036 224 N HN 0.577 nan 8.380 nan 0.000 0.449 225 F N 0.663 120.595 119.950 -0.030 0.000 2.608 225 F HA 0.512 5.039 4.527 -0.000 0.000 0.309 225 F C -1.877 173.933 175.800 0.017 0.000 1.103 225 F CA -1.214 56.789 58.000 0.005 0.000 0.954 225 F CB 1.335 40.351 39.000 0.027 0.000 1.267 225 F HN -0.264 nan 8.300 nan 0.000 0.444 226 I N 4.775 125.318 120.570 -0.045 0.000 2.382 226 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 226 I C -0.789 175.469 176.117 0.235 0.000 1.007 226 I CA -0.333 61.034 61.300 0.112 0.000 1.142 226 I CB 1.518 39.506 38.000 -0.020 0.000 1.289 226 I HN 0.553 nan 8.210 nan 0.000 0.453 227 N N 6.465 125.441 118.700 0.460 0.000 2.444 227 N HA 0.508 5.248 4.740 -0.000 0.000 0.262 227 N C -1.448 174.289 175.510 0.378 0.000 0.974 227 N CA -0.450 52.882 53.050 0.471 0.000 0.933 227 N CB 1.057 39.787 38.487 0.405 0.000 1.137 227 N HN 0.446 nan 8.380 nan 0.000 0.498 228 F N 2.360 122.413 119.950 0.171 0.000 2.576 228 F HA 0.503 5.030 4.527 -0.000 0.000 0.313 228 F C -1.106 174.772 175.800 0.130 0.000 1.078 228 F CA -0.328 57.754 58.000 0.138 0.000 0.921 228 F CB 2.258 41.319 39.000 0.101 0.000 1.232 228 F HN 0.158 nan 8.300 nan 0.000 0.459 229 T N 4.003 117.974 114.554 -0.972 0.000 2.965 229 T HA 0.725 5.075 4.350 -0.000 0.000 0.306 229 T C -0.316 173.721 174.700 -1.106 0.000 0.991 229 T CA -0.331 61.355 62.100 -0.690 0.000 1.001 229 T CB 1.057 69.774 68.868 -0.251 0.000 0.984 229 T HN 1.086 nan 8.240 nan 0.000 0.446 230 G N 1.734 110.108 108.800 -0.710 0.000 2.510 230 G HA2 0.564 4.524 3.960 -0.000 0.000 0.277 230 G HA3 0.564 4.524 3.960 -0.000 0.000 0.277 230 G C -0.589 174.391 174.900 0.132 0.000 1.223 230 G CA -0.369 44.601 45.100 -0.217 0.000 0.887 230 G HN 0.826 nan 8.290 nan 0.000 0.485 231 S N -0.542 115.280 115.700 0.204 0.000 2.585 231 S HA 0.373 4.843 4.470 -0.000 0.000 0.273 231 S C 1.326 176.038 174.600 0.188 0.000 1.339 231 S CA 0.930 59.196 58.200 0.109 0.000 1.028 231 S CB 1.240 64.471 63.200 0.051 0.000 0.906 231 S HN 0.734 nan 8.310 nan 0.000 0.528 232 T N 2.665 117.311 114.554 0.154 0.000 2.833 232 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 232 T C 2.036 176.789 174.700 0.090 0.000 1.054 232 T CA 1.497 63.694 62.100 0.163 0.000 1.135 232 T CB -0.996 68.007 68.868 0.225 0.000 0.869 232 T HN 0.856 nan 8.240 nan 0.000 0.466 233 G N 2.206 111.046 108.800 0.067 0.000 2.480 233 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 233 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 233 G C 1.420 176.318 174.900 -0.003 0.000 1.200 233 G CA 0.545 45.660 45.100 0.024 0.000 0.782 233 G HN 0.372 nan 8.290 nan 0.000 0.554 234 I N 2.019 122.594 120.570 0.009 0.000 2.226 234 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 234 I C 3.117 179.096 176.117 -0.231 0.000 1.100 234 I CA 1.305 62.558 61.300 -0.079 0.000 1.374 234 I CB -1.690 36.303 38.000 -0.012 0.000 1.057 234 I HN 0.248 nan 8.210 nan 0.000 0.413 235 G N 0.509 109.226 108.800 -0.138 0.000 2.503 235 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 235 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 235 G C 1.604 176.424 174.900 -0.133 0.000 1.131 235 G CA 0.643 45.645 45.100 -0.162 0.000 0.756 235 G HN 0.458 nan 8.290 nan 0.000 0.572 236 E N -0.531 119.624 120.200 -0.074 0.000 2.158 236 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 236 E C 2.533 179.082 176.600 -0.086 0.000 0.982 236 E CA -0.017 56.345 56.400 -0.064 0.000 0.823 236 E CB -0.008 29.670 29.700 -0.037 0.000 0.766 236 E HN 0.370 nan 8.360 nan 0.000 0.468 237 R N 0.911 121.348 120.500 -0.104 0.000 2.075 237 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 237 R C 2.291 178.515 176.300 -0.125 0.000 1.126 237 R CA 0.901 56.942 56.100 -0.098 0.000 0.963 237 R CB -0.083 30.162 30.300 -0.092 0.000 0.858 237 R HN 0.123 nan 8.270 nan 0.000 0.435 238 I N 0.078 120.530 120.570 -0.197 0.000 2.361 238 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 238 I C 2.395 178.421 176.117 -0.152 0.000 1.133 238 I CA 1.266 62.438 61.300 -0.214 0.000 1.413 238 I CB -0.590 37.179 38.000 -0.385 0.000 1.073 238 I HN 0.398 nan 8.210 nan 0.000 0.424 239 G N 1.126 109.847 108.800 -0.132 0.000 2.446 239 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 239 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 239 G C 1.750 176.600 174.900 -0.084 0.000 1.168 239 G CA 0.643 45.685 45.100 -0.096 0.000 0.771 239 G HN 0.328 nan 8.290 nan 0.000 0.551 240 K N -0.400 119.954 120.400 -0.076 0.000 2.155 240 K HA 0.145 4.465 4.320 -0.000 0.000 0.203 240 K C 2.593 179.155 176.600 -0.064 0.000 1.052 240 K CA 0.812 57.062 56.287 -0.063 0.000 0.948 240 K CB -0.155 32.313 32.500 -0.053 0.000 0.728 240 K HN 0.304 nan 8.250 nan 0.000 0.448 241 M N 0.099 119.655 119.600 -0.073 0.000 2.394 241 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 241 M C 2.234 178.488 176.300 -0.077 0.000 1.073 241 M CA 0.798 56.056 55.300 -0.069 0.000 1.111 241 M CB -0.117 32.441 32.600 -0.071 0.000 1.401 241 M HN 0.144 nan 8.290 nan 0.000 0.448 242 A N 0.598 123.365 122.820 -0.089 0.000 1.969 242 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 242 A C 1.703 179.236 177.584 -0.086 0.000 1.169 242 A CA 1.515 53.492 52.037 -0.100 0.000 0.635 242 A CB -0.930 17.995 19.000 -0.124 0.000 0.810 242 A HN 0.579 nan 8.150 nan 0.000 0.445 243 G N -0.306 108.451 108.800 -0.073 0.000 2.536 243 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.280 243 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.280 243 G C 0.806 175.669 174.900 -0.061 0.000 1.152 243 G CA 0.790 45.854 45.100 -0.060 0.000 0.970 243 G HN 1.135 nan 8.290 nan 0.000 0.549 244 M N 0.149 119.717 119.600 -0.054 0.000 2.431 244 M HA 0.469 4.949 4.480 -0.000 0.000 0.237 244 M C 0.896 177.161 176.300 -0.059 0.000 1.130 244 M CA 0.009 55.279 55.300 -0.049 0.000 1.002 244 M CB 0.210 32.789 32.600 -0.034 0.000 1.524 244 M HN 0.290 nan 8.290 nan 0.000 0.482 245 R N 3.134 123.587 120.500 -0.078 0.000 2.490 245 R HA 0.350 4.690 4.340 -0.000 0.000 0.280 245 R C -2.197 174.005 176.300 -0.165 0.000 1.077 245 R CA -1.547 54.495 56.100 -0.096 0.000 1.065 245 R CB -0.076 30.164 30.300 -0.100 0.000 1.003 245 R HN 0.114 nan 8.270 nan 0.000 0.470 246 P HA 0.042 nan 4.420 nan 0.000 0.269 246 P C -0.496 176.314 177.300 -0.816 0.000 1.209 246 P CA 0.325 63.222 63.100 -0.338 0.000 0.776 246 P CB 0.590 32.217 31.700 -0.120 0.000 0.876 247 I N -1.571 118.584 120.570 -0.691 0.000 3.074 247 I HA 0.640 4.810 4.170 -0.000 0.000 0.310 247 I C -0.805 175.132 176.117 -0.301 0.000 1.153 247 I CA -1.542 59.362 61.300 -0.660 0.000 0.993 247 I CB 2.426 40.260 38.000 -0.276 0.000 1.237 247 I HN 0.075 nan 8.210 nan 0.000 0.443 248 M N 4.377 123.966 119.600 -0.018 0.000 2.151 248 M HA 0.552 5.032 4.480 -0.000 0.000 0.290 248 M C -1.619 174.813 176.300 0.220 0.000 0.965 248 M CA -0.354 55.082 55.300 0.227 0.000 0.930 248 M CB 1.787 34.659 32.600 0.454 0.000 1.560 248 M HN 0.578 nan 8.290 nan 0.000 0.438 249 L N 2.977 124.307 121.223 0.179 0.000 2.356 249 L HA 0.802 5.142 4.340 -0.000 0.000 0.277 249 L C -0.053 176.928 176.870 0.185 0.000 0.996 249 L CA -0.775 54.208 54.840 0.238 0.000 0.822 249 L CB 1.990 44.154 42.059 0.175 0.000 1.256 249 L HN 0.760 nan 8.230 nan 0.000 0.413 250 A N 5.358 128.299 122.820 0.202 0.000 2.360 250 A HA 0.783 5.103 4.320 -0.000 0.000 0.309 250 A C -0.437 177.233 177.584 0.144 0.000 1.311 250 A CA -0.361 51.768 52.037 0.153 0.000 0.805 250 A CB 0.538 19.660 19.000 0.204 0.000 1.144 250 A HN 0.681 nan 8.150 nan 0.000 0.486 251 L N 1.694 123.005 121.223 0.146 0.000 2.664 251 L HA 0.726 5.066 4.340 -0.000 0.000 0.253 251 L C 1.416 178.353 176.870 0.112 0.000 1.293 251 L CA -1.130 53.806 54.840 0.160 0.000 1.280 251 L CB 0.092 42.272 42.059 0.202 0.000 1.993 251 L HN 0.671 nan 8.230 nan 0.000 0.577 252 G N -1.262 107.605 108.800 0.111 0.000 2.750 252 G HA2 0.435 4.395 3.960 -0.000 0.000 0.250 252 G HA3 0.435 4.395 3.960 -0.000 0.000 0.250 252 G C -0.356 174.406 174.900 -0.230 0.000 1.230 252 G CA 0.410 45.459 45.100 -0.085 0.000 0.883 252 G HN 0.825 nan 8.290 nan 0.000 0.573 253 G N -1.254 107.214 108.800 -0.554 0.000 2.703 253 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 253 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 253 G C -1.000 173.660 174.900 -0.401 0.000 1.451 253 G CA -0.619 44.258 45.100 -0.372 0.000 0.869 253 G HN 0.614 nan 8.290 nan 0.000 0.516 254 K N 1.251 121.572 120.400 -0.131 0.000 3.309 254 K HA 0.304 4.624 4.320 -0.000 0.000 0.187 254 K C -0.538 176.098 176.600 0.060 0.000 1.085 254 K CA -0.532 55.762 56.287 0.011 0.000 0.867 254 K CB -0.040 32.592 32.500 0.220 0.000 0.846 254 K HN 0.408 nan 8.250 nan 0.000 0.522 255 D N 1.194 121.613 120.400 0.032 0.000 2.531 255 D HA -0.051 4.589 4.640 -0.000 0.000 0.239 255 D C -0.099 176.221 176.300 0.034 0.000 1.144 255 D CA 0.702 54.728 54.000 0.043 0.000 0.869 255 D CB 0.789 41.612 40.800 0.039 0.000 1.160 255 D HN 0.461 nan 8.370 nan 0.000 0.484 256 S N 0.308 116.034 115.700 0.043 0.000 2.565 256 S HA 0.741 5.211 4.470 -0.000 0.000 0.290 256 S C -0.344 174.294 174.600 0.063 0.000 1.150 256 S CA -1.118 57.104 58.200 0.036 0.000 1.058 256 S CB 2.086 65.304 63.200 0.031 0.000 1.032 256 S HN 0.446 nan 8.310 nan 0.000 0.510 257 A N 2.885 125.756 122.820 0.085 0.000 2.316 257 A HA 0.592 4.912 4.320 -0.000 0.000 0.324 257 A C -0.221 177.467 177.584 0.172 0.000 1.375 257 A CA -0.780 51.374 52.037 0.195 0.000 0.882 257 A CB -0.283 18.855 19.000 0.229 0.000 1.152 257 A HN 0.867 nan 8.150 nan 0.000 0.512 258 I N 3.207 123.870 120.570 0.156 0.000 2.363 258 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 258 I C -0.470 175.758 176.117 0.186 0.000 1.075 258 I CA -0.223 61.146 61.300 0.114 0.000 1.333 258 I CB 1.211 39.241 38.000 0.051 0.000 1.415 258 I HN 0.276 nan 8.210 nan 0.000 0.502 259 V N 7.873 127.872 119.914 0.142 0.000 2.328 259 V HA 0.357 4.476 4.120 -0.000 0.000 0.278 259 V C 0.434 176.582 176.094 0.089 0.000 1.021 259 V CA -0.536 61.849 62.300 0.143 0.000 0.838 259 V CB 1.058 32.912 31.823 0.052 0.000 0.999 259 V HN 0.522 nan 8.190 nan 0.000 0.447 260 L N 3.001 124.283 121.223 0.098 0.000 2.469 260 L HA 0.428 4.768 4.340 -0.000 0.000 0.253 260 L C 1.559 178.465 176.870 0.061 0.000 1.143 260 L CA -0.493 54.388 54.840 0.067 0.000 0.804 260 L CB 0.739 42.835 42.059 0.062 0.000 1.214 260 L HN 0.594 nan 8.230 nan 0.000 0.476 261 E N 0.415 120.644 120.200 0.049 0.000 2.268 261 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 261 E C 0.227 176.856 176.600 0.049 0.000 0.995 261 E CA 1.071 57.496 56.400 0.042 0.000 0.836 261 E CB 0.028 29.749 29.700 0.035 0.000 0.763 261 E HN 0.630 nan 8.360 nan 0.000 0.491 262 D N -0.118 120.319 120.400 0.061 0.000 2.388 262 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 262 D C 0.007 176.360 176.300 0.088 0.000 1.133 262 D CA -0.283 53.757 54.000 0.068 0.000 0.831 262 D CB 0.002 40.845 40.800 0.071 0.000 0.962 262 D HN -0.019 nan 8.370 nan 0.000 0.502 263 A N 0.504 123.381 122.820 0.094 0.000 2.388 263 A HA 0.232 4.552 4.320 -0.000 0.000 0.257 263 A C 0.249 177.893 177.584 0.099 0.000 1.095 263 A CA -0.523 51.589 52.037 0.126 0.000 0.791 263 A CB 0.361 19.451 19.000 0.150 0.000 1.029 263 A HN 0.170 nan 8.150 nan 0.000 0.489 264 D N 2.911 123.384 120.400 0.122 0.000 2.367 264 D HA 0.086 4.726 4.640 -0.000 0.000 0.255 264 D C 1.028 177.360 176.300 0.054 0.000 1.300 264 D CA 0.049 54.102 54.000 0.088 0.000 0.959 264 D CB 0.204 41.069 40.800 0.108 0.000 1.064 264 D HN 0.502 nan 8.370 nan 0.000 0.509 265 L N 2.819 124.055 121.223 0.021 0.000 2.131 265 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 265 L C 2.228 179.076 176.870 -0.037 0.000 1.092 265 L CA 0.918 55.745 54.840 -0.021 0.000 0.759 265 L CB -0.313 41.737 42.059 -0.016 0.000 0.903 265 L HN 0.382 nan 8.230 nan 0.000 0.435 266 E N 1.177 121.372 120.200 -0.009 0.000 2.028 266 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 266 E C 2.159 178.753 176.600 -0.010 0.000 0.988 266 E CA 1.341 57.736 56.400 -0.009 0.000 0.799 266 E CB -0.387 29.318 29.700 0.007 0.000 0.755 266 E HN 0.393 nan 8.360 nan 0.000 0.447 267 L N 0.087 121.322 121.223 0.021 0.000 2.079 267 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 267 L C 2.073 178.945 176.870 0.004 0.000 1.081 267 L CA 2.001 56.873 54.840 0.053 0.000 0.752 267 L CB -0.561 41.567 42.059 0.114 0.000 0.896 267 L HN 0.198 nan 8.230 nan 0.000 0.433 268 T N 0.086 114.584 114.554 -0.093 0.000 2.746 268 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 268 T C 1.900 176.344 174.700 -0.428 0.000 1.039 268 T CA 1.330 63.149 62.100 -0.469 0.000 1.142 268 T CB -0.341 68.264 68.868 -0.438 0.000 0.866 268 T HN 0.592 nan 8.240 nan 0.000 0.444 269 A N 1.558 124.254 122.820 -0.207 0.000 1.898 269 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 269 A C 2.265 179.801 177.584 -0.079 0.000 1.181 269 A CA 1.491 53.447 52.037 -0.134 0.000 0.620 269 A CB -0.417 18.539 19.000 -0.074 0.000 0.819 269 A HN 0.423 nan 8.150 nan 0.000 0.442 270 K N -0.149 120.224 120.400 -0.045 0.000 2.032 270 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 270 K C 1.895 178.501 176.600 0.010 0.000 1.048 270 K CA 1.546 57.832 56.287 -0.002 0.000 0.927 270 K CB -0.255 32.256 32.500 0.018 0.000 0.712 270 K HN 0.454 nan 8.250 nan 0.000 0.441 271 N N 0.790 119.495 118.700 0.008 0.000 2.166 271 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 271 N C 1.777 177.301 175.510 0.023 0.000 1.019 271 N CA 1.024 54.113 53.050 0.066 0.000 0.856 271 N CB -0.043 38.587 38.487 0.237 0.000 0.993 271 N HN 0.125 nan 8.380 nan 0.000 0.426 272 I N 1.051 121.569 120.570 -0.086 0.000 2.179 272 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 272 I C 2.253 178.362 176.117 -0.013 0.000 1.088 272 I CA 0.784 62.037 61.300 -0.079 0.000 1.357 272 I CB -0.821 37.094 38.000 -0.142 0.000 1.051 272 I HN -0.003 nan 8.210 nan 0.000 0.409 273 I N 1.376 121.978 120.570 0.054 0.000 2.179 273 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 273 I C 2.711 178.936 176.117 0.180 0.000 1.088 273 I CA 1.718 63.139 61.300 0.202 0.000 1.357 273 I CB -0.711 37.384 38.000 0.157 0.000 1.051 273 I HN 0.129 nan 8.210 nan 0.000 0.409 274 A N -0.150 122.726 122.820 0.093 0.000 1.877 274 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 274 A C 2.428 180.036 177.584 0.040 0.000 1.186 274 A CA 1.848 53.929 52.037 0.073 0.000 0.620 274 A CB -1.521 17.509 19.000 0.050 0.000 0.822 274 A HN 0.461 nan 8.150 nan 0.000 0.443 275 G N -1.265 107.540 108.800 0.008 0.000 2.511 275 G HA2 0.180 4.140 3.960 -0.000 0.000 0.217 275 G HA3 0.180 4.140 3.960 -0.000 0.000 0.217 275 G C 1.514 176.354 174.900 -0.099 0.000 1.133 275 G CA 1.144 46.227 45.100 -0.028 0.000 0.792 275 G HN 0.748 nan 8.290 nan 0.000 0.539 276 A N 0.064 122.770 122.820 -0.189 0.000 1.943 276 A HA 0.424 4.744 4.320 -0.000 0.000 0.213 276 A C 1.640 178.849 177.584 -0.625 0.000 1.181 276 A CA 0.587 52.343 52.037 -0.468 0.000 0.653 276 A CB -0.106 18.468 19.000 -0.711 0.000 0.833 276 A HN 0.252 nan 8.150 nan 0.000 0.451 277 F N 0.231 120.169 119.950 -0.021 0.000 2.678 277 F HA 0.303 4.830 4.527 -0.000 0.000 0.305 277 F C 1.564 177.358 175.800 -0.010 0.000 1.090 277 F CA -0.579 57.407 58.000 -0.024 0.000 1.272 277 F CB -0.160 38.828 39.000 -0.020 0.000 1.060 277 F HN 0.159 nan 8.300 nan 0.000 0.576 278 G N -0.381 108.481 108.800 0.104 0.000 2.254 278 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.253 278 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.253 278 G C -0.020 174.966 174.900 0.142 0.000 1.246 278 G CA 0.133 45.294 45.100 0.103 0.000 0.946 278 G HN 0.443 nan 8.290 nan 0.000 0.474 279 Y N 1.874 122.160 120.300 -0.024 0.000 3.589 279 Y HA -0.336 4.214 4.550 0.000 0.000 0.218 279 Y C 1.337 177.216 175.900 -0.034 0.000 1.234 279 Y CA 0.767 58.836 58.100 -0.052 0.000 1.576 279 Y CB -1.867 36.516 38.460 -0.128 0.000 1.487 279 Y HN 1.231 nan 8.280 nan 0.000 0.616 280 S N -1.890 113.824 115.700 0.023 0.000 3.561 280 S HA -0.121 4.349 4.470 -0.000 0.000 0.318 280 S C 1.604 176.146 174.600 -0.097 0.000 1.181 280 S CA 1.511 59.703 58.200 -0.015 0.000 0.916 280 S CB -1.720 61.429 63.200 -0.086 0.000 0.966 280 S HN 2.396 nan 8.310 nan 0.000 0.550 281 G N 0.214 108.928 108.800 -0.143 0.000 2.143 281 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 281 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 281 G C -0.008 174.564 174.900 -0.546 0.000 0.981 281 G CA 0.432 45.377 45.100 -0.258 0.000 0.665 281 G HN 0.697 nan 8.290 nan 0.000 0.528 282 Q N -0.066 119.330 119.800 -0.673 0.000 2.414 282 Q HA 0.281 4.621 4.340 -0.000 0.000 0.286 282 Q C 0.788 176.175 176.000 -1.022 0.000 0.941 282 Q CA 0.115 55.158 55.803 -1.266 0.000 0.951 282 Q CB 0.265 28.541 28.738 -0.769 0.000 1.188 282 Q HN 0.503 nan 8.270 nan 0.000 0.418 283 R N -0.735 119.347 120.500 -0.698 0.000 2.637 283 R HA 0.296 4.636 4.340 -0.000 0.000 0.291 283 R C 0.290 176.607 176.300 0.029 0.000 0.963 283 R CA -0.577 55.445 56.100 -0.129 0.000 0.901 283 R CB 1.266 31.569 30.300 0.005 0.000 1.160 283 R HN 0.219 nan 8.270 nan 0.000 0.457 284 C N 0.172 119.624 119.300 0.252 0.000 2.450 284 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 284 C C 2.098 177.183 174.990 0.159 0.000 1.335 284 C CA 0.984 60.166 59.018 0.272 0.000 1.749 284 C CB -0.668 27.221 27.740 0.248 0.000 1.963 284 C HN 0.885 nan 8.230 nan 0.000 0.501 285 T N -1.224 113.409 114.554 0.131 0.000 3.163 285 T HA 0.481 4.831 4.350 -0.000 0.000 0.252 285 T C 0.533 175.254 174.700 0.035 0.000 1.056 285 T CA 0.441 62.605 62.100 0.106 0.000 0.947 285 T CB -0.169 68.773 68.868 0.123 0.000 1.016 285 T HN 0.432 nan 8.240 nan 0.000 0.554 286 A N 1.214 124.036 122.820 0.003 0.000 2.448 286 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 286 A C 0.413 177.966 177.584 -0.051 0.000 1.080 286 A CA -0.460 51.547 52.037 -0.051 0.000 0.779 286 A CB 0.141 19.073 19.000 -0.114 0.000 1.026 286 A HN 0.374 nan 8.150 nan 0.000 0.499 287 V N 2.290 122.156 119.914 -0.079 0.000 2.439 287 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 287 V C 0.850 176.876 176.094 -0.112 0.000 1.040 287 V CA 0.455 62.717 62.300 -0.064 0.000 1.002 287 V CB 0.551 32.337 31.823 -0.061 0.000 1.000 287 V HN 0.946 nan 8.190 nan 0.000 0.477 288 K N 5.103 125.461 120.400 -0.070 0.000 2.413 288 K HA 0.296 4.616 4.320 -0.000 0.000 0.204 288 K C 0.140 176.702 176.600 -0.062 0.000 1.041 288 K CA -0.238 56.004 56.287 -0.075 0.000 1.082 288 K CB 0.678 33.156 32.500 -0.038 0.000 0.871 288 K HN 0.797 nan 8.250 nan 0.000 0.535 289 R N -0.984 119.483 120.500 -0.055 0.000 2.808 289 R HA 0.247 4.587 4.340 -0.000 0.000 0.254 289 R C -1.515 174.762 176.300 -0.039 0.000 1.145 289 R CA -0.710 55.354 56.100 -0.061 0.000 1.066 289 R CB 0.675 30.920 30.300 -0.091 0.000 1.268 289 R HN -0.224 nan 8.270 nan 0.000 0.447 290 V N 4.769 124.659 119.914 -0.040 0.000 2.350 290 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 290 V C 0.017 176.098 176.094 -0.021 0.000 1.028 290 V CA -0.629 61.658 62.300 -0.021 0.000 0.860 290 V CB 1.341 33.145 31.823 -0.032 0.000 0.990 290 V HN 0.575 nan 8.190 nan 0.000 0.453 291 L N 6.299 127.522 121.223 -0.001 0.000 2.283 291 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 291 L C -0.395 176.484 176.870 0.016 0.000 1.033 291 L CA -0.379 54.460 54.840 -0.002 0.000 0.848 291 L CB 1.428 43.490 42.059 0.004 0.000 1.226 291 L HN 0.455 nan 8.230 nan 0.000 0.429 292 V N 5.049 124.967 119.914 0.007 0.000 2.604 292 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 292 V C 0.323 176.425 176.094 0.013 0.000 1.043 292 V CA -0.731 61.577 62.300 0.012 0.000 0.888 292 V CB 2.065 33.886 31.823 -0.003 0.000 0.995 292 V HN 0.594 nan 8.190 nan 0.000 0.429 293 M N 3.873 123.485 119.600 0.020 0.000 2.260 293 M HA 0.064 4.544 4.480 -0.000 0.000 0.348 293 M C 1.353 177.661 176.300 0.014 0.000 1.342 293 M CA 0.541 55.853 55.300 0.019 0.000 1.040 293 M CB 0.054 32.669 32.600 0.024 0.000 1.810 293 M HN 0.981 nan 8.290 nan 0.000 0.453 294 E N 2.733 122.941 120.200 0.013 0.000 2.136 294 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 294 E C 1.620 178.227 176.600 0.010 0.000 1.019 294 E CA 2.644 59.051 56.400 0.011 0.000 0.819 294 E CB 0.061 29.768 29.700 0.012 0.000 0.739 294 E HN 0.779 nan 8.360 nan 0.000 0.458 295 S N -0.860 114.848 115.700 0.012 0.000 2.419 295 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 295 S C 1.858 176.464 174.600 0.010 0.000 1.016 295 S CA 1.116 59.323 58.200 0.012 0.000 0.974 295 S CB -0.304 62.904 63.200 0.015 0.000 0.786 295 S HN 0.350 nan 8.310 nan 0.000 0.492 296 V N -2.514 117.406 119.914 0.010 0.000 3.528 296 V HA 0.698 4.818 4.120 -0.000 0.000 0.294 296 V C 2.119 178.213 176.094 -0.000 0.000 1.404 296 V CA 0.024 62.327 62.300 0.006 0.000 1.065 296 V CB -0.726 31.103 31.823 0.010 0.000 0.904 296 V HN 0.407 nan 8.190 nan 0.000 0.435 297 A N 1.584 124.404 122.820 0.001 0.000 1.859 297 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 297 A C 1.879 179.460 177.584 -0.006 0.000 1.198 297 A CA 2.608 54.643 52.037 -0.003 0.000 0.629 297 A CB -0.922 18.079 19.000 0.001 0.000 0.830 297 A HN 0.538 nan 8.150 nan 0.000 0.446 298 D N -0.789 119.609 120.400 -0.003 0.000 2.103 298 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 298 D C 1.896 178.192 176.300 -0.008 0.000 0.997 298 D CA 1.711 55.709 54.000 -0.004 0.000 0.833 298 D CB -0.551 40.248 40.800 -0.001 0.000 0.961 298 D HN 0.734 nan 8.370 nan 0.000 0.447 299 E N -0.233 119.963 120.200 -0.007 0.000 2.058 299 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 299 E C 2.142 178.732 176.600 -0.017 0.000 0.997 299 E CA 0.604 56.998 56.400 -0.010 0.000 0.801 299 E CB -0.129 29.568 29.700 -0.006 0.000 0.746 299 E HN 0.108 nan 8.360 nan 0.000 0.450 300 L N 0.403 121.613 121.223 -0.022 0.000 1.976 300 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 300 L C 2.346 179.196 176.870 -0.033 0.000 1.071 300 L CA 1.487 56.305 54.840 -0.037 0.000 0.746 300 L CB -0.728 41.303 42.059 -0.047 0.000 0.890 300 L HN 0.043 nan 8.230 nan 0.000 0.432 301 V N 0.124 120.024 119.914 -0.024 0.000 2.278 301 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 301 V C 2.748 178.830 176.094 -0.020 0.000 1.062 301 V CA 2.149 64.438 62.300 -0.018 0.000 1.038 301 V CB -0.788 31.029 31.823 -0.011 0.000 0.646 301 V HN 0.629 nan 8.190 nan 0.000 0.447 302 E N 0.536 120.724 120.200 -0.020 0.000 2.051 302 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 302 E C 2.172 178.757 176.600 -0.024 0.000 0.991 302 E CA 1.668 58.055 56.400 -0.021 0.000 0.799 302 E CB -0.340 29.349 29.700 -0.018 0.000 0.748 302 E HN 0.555 nan 8.360 nan 0.000 0.449 303 K N -0.284 120.102 120.400 -0.024 0.000 2.044 303 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 303 K C 2.130 178.715 176.600 -0.025 0.000 1.049 303 K CA 1.573 57.844 56.287 -0.026 0.000 0.927 303 K CB -0.324 32.158 32.500 -0.030 0.000 0.713 303 K HN 0.142 nan 8.250 nan 0.000 0.443 304 I N 1.010 121.566 120.570 -0.023 0.000 2.113 304 I HA -0.266 3.904 4.170 -0.000 0.000 0.238 304 I C 2.485 178.594 176.117 -0.014 0.000 1.070 304 I CA 1.318 62.614 61.300 -0.006 0.000 1.332 304 I CB -0.602 37.404 38.000 0.009 0.000 1.044 304 I HN 0.128 nan 8.210 nan 0.000 0.402 305 R N 0.725 121.211 120.500 -0.024 0.000 2.140 305 R HA -0.309 4.031 4.340 -0.000 0.000 0.250 305 R C 2.271 178.537 176.300 -0.058 0.000 1.150 305 R CA 2.416 58.489 56.100 -0.046 0.000 0.966 305 R CB -0.495 29.779 30.300 -0.044 0.000 0.869 305 R HN 0.588 nan 8.270 nan 0.000 0.445 306 E N 0.413 120.586 120.200 -0.045 0.000 2.047 306 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 306 E C 1.756 178.325 176.600 -0.051 0.000 0.987 306 E CA 1.389 57.762 56.400 -0.045 0.000 0.799 306 E CB 0.037 29.717 29.700 -0.033 0.000 0.752 306 E HN 0.408 nan 8.360 nan 0.000 0.449 307 K N 0.221 120.596 120.400 -0.042 0.000 2.097 307 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 307 K C 2.199 178.753 176.600 -0.076 0.000 1.049 307 K CA 1.319 57.582 56.287 -0.040 0.000 0.933 307 K CB -0.040 32.451 32.500 -0.015 0.000 0.717 307 K HN 0.057 nan 8.250 nan 0.000 0.442 308 V N 2.015 121.863 119.914 -0.110 0.000 2.332 308 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 308 V C 2.135 178.096 176.094 -0.222 0.000 1.055 308 V CA 1.618 63.770 62.300 -0.246 0.000 1.038 308 V CB -0.465 31.182 31.823 -0.294 0.000 0.651 308 V HN 0.295 nan 8.190 nan 0.000 0.450 309 L N 0.146 121.281 121.223 -0.147 0.000 2.275 309 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 309 L C 2.395 179.207 176.870 -0.097 0.000 1.119 309 L CA 1.196 55.964 54.840 -0.119 0.000 0.790 309 L CB -0.625 41.381 42.059 -0.089 0.000 0.919 309 L HN 0.356 nan 8.230 nan 0.000 0.443 310 A N -0.284 122.485 122.820 -0.085 0.000 2.238 310 A HA 0.181 4.501 4.320 -0.000 0.000 0.208 310 A C 1.001 178.546 177.584 -0.065 0.000 1.177 310 A CA -0.086 51.914 52.037 -0.062 0.000 0.804 310 A CB -0.353 18.621 19.000 -0.044 0.000 0.823 310 A HN 0.236 nan 8.150 nan 0.000 0.482 311 L N 1.852 123.017 121.223 -0.097 0.000 2.410 311 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 311 L C 0.894 177.722 176.870 -0.071 0.000 1.152 311 L CA -0.374 54.411 54.840 -0.092 0.000 0.855 311 L CB 0.806 42.768 42.059 -0.162 0.000 1.129 311 L HN 0.359 nan 8.230 nan 0.000 0.463 312 T N 1.232 115.762 114.554 -0.041 0.000 2.910 312 T HA 0.608 4.958 4.350 -0.000 0.000 0.293 312 T C -0.211 174.473 174.700 -0.027 0.000 1.015 312 T CA -0.566 61.517 62.100 -0.028 0.000 1.094 312 T CB 1.160 70.022 68.868 -0.011 0.000 0.968 312 T HN 0.335 nan 8.240 nan 0.000 0.521 313 I N 1.728 122.283 120.570 -0.025 0.000 2.545 313 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 313 I C 0.774 176.888 176.117 -0.005 0.000 1.040 313 I CA -0.575 60.714 61.300 -0.019 0.000 1.068 313 I CB 1.888 39.869 38.000 -0.032 0.000 1.251 313 I HN 1.087 nan 8.210 nan 0.000 0.424 314 G N 4.771 113.576 108.800 0.008 0.000 2.455 314 G HA2 0.053 4.013 3.960 -0.000 0.000 0.223 314 G HA3 0.053 4.013 3.960 -0.000 0.000 0.223 314 G C -1.661 173.256 174.900 0.027 0.000 1.226 314 G CA -0.831 44.277 45.100 0.014 0.000 0.948 314 G HN 0.571 nan 8.290 nan 0.000 0.478 315 N N 2.077 120.794 118.700 0.029 0.000 2.508 315 N HA 0.429 5.169 4.740 -0.000 0.000 0.285 315 N C -1.474 174.068 175.510 0.054 0.000 1.144 315 N CA -1.454 51.621 53.050 0.040 0.000 0.978 315 N CB 2.465 40.971 38.487 0.032 0.000 1.180 315 N HN 0.235 nan 8.380 nan 0.000 0.484 316 P HA -0.264 nan 4.420 nan 0.000 0.216 316 P C 0.923 178.281 177.300 0.097 0.000 1.150 316 P CA 1.529 64.683 63.100 0.091 0.000 0.843 316 P CB 0.109 31.871 31.700 0.103 0.000 0.787 317 E N 0.264 120.507 120.200 0.072 0.000 2.267 317 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 317 E C 0.675 177.292 176.600 0.029 0.000 0.998 317 E CA 1.137 57.563 56.400 0.043 0.000 0.830 317 E CB -0.893 28.809 29.700 0.002 0.000 0.751 317 E HN 0.280 nan 8.360 nan 0.000 0.491 318 D N 1.309 121.732 120.400 0.037 0.000 2.340 318 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 318 D C -0.291 176.035 176.300 0.043 0.000 1.081 318 D CA 0.106 54.122 54.000 0.028 0.000 0.842 318 D CB 0.052 40.863 40.800 0.018 0.000 0.934 318 D HN 0.065 nan 8.370 nan 0.000 0.511 319 D N 0.524 120.965 120.400 0.069 0.000 2.772 319 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 319 D C 0.198 176.527 176.300 0.048 0.000 1.143 319 D CA 0.686 54.727 54.000 0.069 0.000 0.700 319 D CB -1.313 39.531 40.800 0.073 0.000 1.076 319 D HN 0.289 nan 8.370 nan 0.000 0.430 320 A N 0.255 123.102 122.820 0.046 0.000 2.445 320 A HA 0.160 4.480 4.320 -0.000 0.000 0.242 320 A C 1.385 178.995 177.584 0.044 0.000 1.075 320 A CA 0.019 52.077 52.037 0.035 0.000 0.777 320 A CB 0.597 19.615 19.000 0.029 0.000 1.013 320 A HN 0.005 nan 8.150 nan 0.000 0.493 321 D N 0.447 120.865 120.400 0.031 0.000 2.084 321 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 321 D C 0.182 176.519 176.300 0.062 0.000 0.990 321 D CA 1.654 55.679 54.000 0.043 0.000 0.826 321 D CB -0.185 40.626 40.800 0.018 0.000 0.971 321 D HN 0.418 nan 8.370 nan 0.000 0.453 322 I N 0.814 121.404 120.570 0.033 0.000 2.321 322 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 322 I C 0.640 176.780 176.117 0.038 0.000 0.998 322 I CA -0.306 61.016 61.300 0.036 0.000 1.227 322 I CB 1.543 39.542 38.000 -0.002 0.000 1.368 322 I HN -0.126 nan 8.210 nan 0.000 0.466 323 T N 3.770 118.356 114.554 0.054 0.000 2.926 323 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 323 T C -2.834 171.886 174.700 0.033 0.000 1.054 323 T CA -2.564 59.570 62.100 0.057 0.000 1.015 323 T CB 1.766 70.697 68.868 0.106 0.000 1.167 323 T HN 0.105 nan 8.240 nan 0.000 0.526 324 P HA 0.171 nan 4.420 nan 0.000 0.265 324 P C -0.173 177.128 177.300 0.001 0.000 1.187 324 P CA -0.217 62.895 63.100 0.019 0.000 0.766 324 P CB 0.241 31.957 31.700 0.027 0.000 0.820 325 L N 3.249 124.464 121.223 -0.013 0.000 2.473 325 L HA 0.036 4.376 4.340 -0.000 0.000 0.268 325 L C 2.091 178.926 176.870 -0.058 0.000 1.215 325 L CA -0.379 54.438 54.840 -0.039 0.000 0.823 325 L CB -0.037 42.020 42.059 -0.003 0.000 1.099 325 L HN 0.365 nan 8.230 nan 0.000 0.483 326 I N 0.627 121.119 120.570 -0.131 0.000 2.181 326 I HA -0.273 3.897 4.170 -0.000 0.000 0.247 326 I C 0.636 176.643 176.117 -0.182 0.000 1.081 326 I CA 1.820 62.958 61.300 -0.269 0.000 1.340 326 I CB -0.349 37.128 38.000 -0.872 0.000 1.036 326 I HN 0.920 nan 8.210 nan 0.000 0.417 327 D N -4.656 115.666 120.400 -0.131 0.000 2.677 327 D HA 0.195 4.835 4.640 -0.000 0.000 0.298 327 D C 0.553 176.834 176.300 -0.032 0.000 1.250 327 D CA -0.093 53.861 54.000 -0.075 0.000 0.888 327 D CB 0.295 41.042 40.800 -0.088 0.000 1.397 327 D HN -0.217 nan 8.370 nan 0.000 0.461 328 T N -0.768 113.775 114.554 -0.020 0.000 2.867 328 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 328 T C 1.469 176.181 174.700 0.019 0.000 1.057 328 T CA 1.119 63.219 62.100 -0.000 0.000 1.136 328 T CB -0.158 68.706 68.868 -0.007 0.000 0.874 328 T HN 0.331 nan 8.240 nan 0.000 0.466 329 K N 0.900 121.307 120.400 0.012 0.000 2.026 329 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 329 K C 2.635 179.279 176.600 0.073 0.000 1.048 329 K CA 1.339 57.645 56.287 0.032 0.000 0.929 329 K CB -0.145 32.358 32.500 0.005 0.000 0.713 329 K HN 0.210 nan 8.250 nan 0.000 0.439 330 S N 0.682 116.416 115.700 0.057 0.000 2.356 330 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 330 S C 2.070 176.769 174.600 0.165 0.000 1.032 330 S CA 1.310 59.584 58.200 0.123 0.000 1.005 330 S CB -0.309 62.944 63.200 0.087 0.000 0.867 330 S HN 0.483 nan 8.310 nan 0.000 0.449 331 A N 2.067 124.944 122.820 0.095 0.000 1.908 331 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 331 A C 1.833 179.471 177.584 0.091 0.000 1.181 331 A CA 1.948 54.034 52.037 0.081 0.000 0.627 331 A CB -0.806 18.221 19.000 0.045 0.000 0.818 331 A HN 0.370 nan 8.150 nan 0.000 0.445 332 D N -1.830 118.627 120.400 0.095 0.000 2.097 332 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 332 D C 1.712 178.086 176.300 0.122 0.000 0.989 332 D CA 1.636 55.691 54.000 0.091 0.000 0.827 332 D CB -0.504 40.347 40.800 0.084 0.000 0.966 332 D HN 0.657 nan 8.370 nan 0.000 0.456 333 Y N 1.234 121.559 120.300 0.041 0.000 2.145 333 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 333 Y C 2.175 178.111 175.900 0.061 0.000 1.145 333 Y CA 1.247 59.378 58.100 0.051 0.000 1.148 333 Y CB -0.187 38.308 38.460 0.058 0.000 0.981 333 Y HN -0.200 nan 8.280 nan 0.000 0.507 334 V N 0.836 120.790 119.914 0.066 0.000 2.295 334 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 334 V C 2.339 178.410 176.094 -0.039 0.000 1.049 334 V CA 2.315 64.609 62.300 -0.011 0.000 1.024 334 V CB -0.784 31.102 31.823 0.104 0.000 0.648 334 V HN 0.508 nan 8.190 nan 0.000 0.447 335 E N 0.372 120.577 120.200 0.009 0.000 2.085 335 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 335 E C 2.288 178.875 176.600 -0.022 0.000 0.994 335 E CA 1.470 57.879 56.400 0.016 0.000 0.801 335 E CB -0.517 29.201 29.700 0.030 0.000 0.743 335 E HN 0.574 nan 8.360 nan 0.000 0.453 336 G N 1.222 109.988 108.800 -0.056 0.000 2.440 336 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 336 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 336 G C 1.575 176.392 174.900 -0.138 0.000 1.154 336 G CA 0.844 45.895 45.100 -0.082 0.000 0.767 336 G HN 0.233 nan 8.290 nan 0.000 0.552 337 L N -0.048 121.039 121.223 -0.227 0.000 2.141 337 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 337 L C 2.821 179.587 176.870 -0.173 0.000 1.094 337 L CA 0.445 55.148 54.840 -0.229 0.000 0.763 337 L CB -0.248 41.638 42.059 -0.290 0.000 0.908 337 L HN 0.223 nan 8.230 nan 0.000 0.437 338 I N -0.235 120.290 120.570 -0.074 0.000 2.202 338 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 338 I C 2.154 178.251 176.117 -0.033 0.000 1.091 338 I CA 1.010 62.328 61.300 0.031 0.000 1.368 338 I CB -0.384 37.741 38.000 0.208 0.000 1.058 338 I HN 0.335 nan 8.210 nan 0.000 0.410 339 N N 0.687 119.379 118.700 -0.014 0.000 2.166 339 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 339 N C 1.573 177.043 175.510 -0.066 0.000 1.019 339 N CA 1.348 54.393 53.050 -0.008 0.000 0.856 339 N CB -0.499 37.988 38.487 0.000 0.000 0.993 339 N HN 0.436 nan 8.380 nan 0.000 0.426 340 D N 0.909 121.243 120.400 -0.109 0.000 2.117 340 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 340 D C 1.628 177.820 176.300 -0.180 0.000 0.987 340 D CA 1.156 55.086 54.000 -0.116 0.000 0.829 340 D CB 0.225 40.959 40.800 -0.111 0.000 0.961 340 D HN 0.178 nan 8.370 nan 0.000 0.460 341 A N 1.135 123.747 122.820 -0.346 0.000 1.873 341 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 341 A C 2.151 179.506 177.584 -0.381 0.000 1.186 341 A CA 1.490 53.203 52.037 -0.540 0.000 0.616 341 A CB -0.828 17.445 19.000 -1.211 0.000 0.823 341 A HN 0.357 nan 8.150 nan 0.000 0.442 342 N N -0.003 118.544 118.700 -0.255 0.000 2.084 342 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 342 N C 0.901 176.429 175.510 0.029 0.000 1.030 342 N CA 1.800 54.901 53.050 0.086 0.000 0.849 342 N CB -0.270 38.350 38.487 0.222 0.000 1.012 342 N HN 0.354 nan 8.380 nan 0.000 0.423 343 D N 0.577 120.970 120.400 -0.011 0.000 2.218 343 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 343 D C 1.199 177.492 176.300 -0.012 0.000 0.976 343 D CA 1.007 55.004 54.000 -0.005 0.000 0.853 343 D CB -0.069 40.724 40.800 -0.011 0.000 0.939 343 D HN 0.347 nan 8.370 nan 0.000 0.481 344 K N -0.802 119.576 120.400 -0.038 0.000 2.404 344 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 344 K C 0.994 177.585 176.600 -0.016 0.000 1.023 344 K CA 0.401 56.670 56.287 -0.030 0.000 1.094 344 K CB 0.863 33.335 32.500 -0.047 0.000 0.841 344 K HN 0.155 nan 8.250 nan 0.000 0.523 345 G N 0.610 109.410 108.800 -0.001 0.000 2.184 345 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 345 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 345 G C 0.247 175.174 174.900 0.045 0.000 0.995 345 G CA -0.170 44.944 45.100 0.023 0.000 0.651 345 G HN 0.411 nan 8.290 nan 0.000 0.511 346 A N 0.246 123.088 122.820 0.036 0.000 2.507 346 A HA 0.553 4.873 4.320 -0.000 0.000 0.235 346 A C 0.765 178.489 177.584 0.233 0.000 1.070 346 A CA 1.475 53.578 52.037 0.109 0.000 0.768 346 A CB 0.204 19.217 19.000 0.021 0.000 1.011 346 A HN 0.826 nan 8.150 nan 0.000 0.502 347 T N 2.292 116.972 114.554 0.210 0.000 2.811 347 T HA 0.480 4.830 4.350 -0.000 0.000 0.309 347 T C 0.388 175.147 174.700 0.099 0.000 1.005 347 T CA 0.462 62.643 62.100 0.136 0.000 0.955 347 T CB 0.358 69.265 68.868 0.066 0.000 0.970 347 T HN 0.965 nan 8.240 nan 0.000 0.496 348 A N 3.863 126.685 122.820 0.004 0.000 2.454 348 A HA 0.410 4.730 4.320 -0.000 0.000 0.260 348 A C 1.093 178.548 177.584 -0.215 0.000 1.106 348 A CA -0.353 51.472 52.037 -0.354 0.000 0.780 348 A CB -0.063 18.675 19.000 -0.436 0.000 1.044 348 A HN 0.971 nan 8.150 nan 0.000 0.498 349 L N 2.038 123.125 121.223 -0.227 0.000 2.585 349 L HA 0.123 4.463 4.340 -0.000 0.000 0.226 349 L C 0.436 177.217 176.870 -0.149 0.000 1.113 349 L CA 0.426 55.184 54.840 -0.136 0.000 0.876 349 L CB -0.174 41.829 42.059 -0.094 0.000 1.072 349 L HN 0.703 nan 8.230 nan 0.000 0.468 350 T N -0.985 113.441 114.554 -0.212 0.000 2.887 350 T HA 0.276 4.626 4.350 -0.000 0.000 0.292 350 T C -0.526 174.065 174.700 -0.183 0.000 1.087 350 T CA -0.761 61.231 62.100 -0.180 0.000 1.009 350 T CB 2.277 71.033 68.868 -0.186 0.000 1.203 350 T HN 0.122 nan 8.240 nan 0.000 0.518 351 E N 0.903 121.026 120.200 -0.129 0.000 2.349 351 E HA 0.417 4.767 4.350 -0.000 0.000 0.265 351 E C -0.850 175.694 176.600 -0.092 0.000 1.064 351 E CA -0.588 55.753 56.400 -0.098 0.000 0.886 351 E CB 0.679 30.338 29.700 -0.067 0.000 1.036 351 E HN 0.492 nan 8.360 nan 0.000 0.413 352 I N 2.226 122.760 120.570 -0.059 0.000 2.342 352 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 352 I C 0.153 176.263 176.117 -0.012 0.000 1.010 352 I CA -0.249 61.038 61.300 -0.021 0.000 1.308 352 I CB 0.634 38.649 38.000 0.024 0.000 1.400 352 I HN 0.537 nan 8.210 nan 0.000 0.488 353 K N 7.134 127.529 120.400 -0.008 0.000 2.616 353 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 353 K C -1.341 175.259 176.600 0.001 0.000 0.995 353 K CA -0.756 55.527 56.287 -0.007 0.000 0.860 353 K CB 1.760 34.248 32.500 -0.020 0.000 1.264 353 K HN 0.591 nan 8.250 nan 0.000 0.451 354 R N 3.206 123.710 120.500 0.007 0.000 2.480 354 R HA 0.249 4.589 4.340 -0.000 0.000 0.306 354 R C -1.349 174.955 176.300 0.007 0.000 0.958 354 R CA -0.448 55.659 56.100 0.011 0.000 0.861 354 R CB 1.665 31.976 30.300 0.019 0.000 1.171 354 R HN 0.671 nan 8.270 nan 0.000 0.445 355 E N 3.644 123.847 120.200 0.005 0.000 2.346 355 E HA 0.326 4.676 4.350 -0.000 0.000 0.239 355 E C 0.019 176.622 176.600 0.005 0.000 0.943 355 E CA 0.250 56.652 56.400 0.003 0.000 0.751 355 E CB 1.071 30.771 29.700 0.000 0.000 1.241 355 E HN 0.953 nan 8.360 nan 0.000 0.423 356 G N 4.292 113.096 108.800 0.005 0.000 2.536 356 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.277 356 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.277 356 G C 0.472 175.376 174.900 0.008 0.000 1.155 356 G CA 0.159 45.262 45.100 0.004 0.000 0.960 356 G HN 0.555 nan 8.290 nan 0.000 0.544 357 N N 0.594 119.299 118.700 0.008 0.000 2.214 357 N HA 0.250 4.990 4.740 -0.000 0.000 0.214 357 N C 0.071 175.588 175.510 0.013 0.000 1.132 357 N CA 0.055 53.111 53.050 0.011 0.000 0.856 357 N CB 0.695 39.185 38.487 0.005 0.000 1.020 357 N HN 0.439 nan 8.380 nan 0.000 0.509 358 L N 2.493 123.723 121.223 0.012 0.000 2.270 358 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 358 L C -0.623 176.254 176.870 0.011 0.000 1.059 358 L CA -0.298 54.549 54.840 0.011 0.000 0.839 358 L CB 0.100 42.165 42.059 0.009 0.000 1.221 358 L HN -0.100 nan 8.230 nan 0.000 0.431 359 I N 4.277 124.857 120.570 0.017 0.000 2.365 359 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 359 I C 0.291 176.414 176.117 0.010 0.000 1.004 359 I CA -0.263 61.050 61.300 0.021 0.000 1.311 359 I CB 0.992 39.017 38.000 0.042 0.000 1.401 359 I HN 0.547 nan 8.210 nan 0.000 0.491 360 C N 8.236 127.532 119.300 -0.007 0.000 2.605 360 C HA 0.205 4.665 4.460 -0.000 0.000 0.404 360 C C -1.651 173.311 174.990 -0.048 0.000 1.284 360 C CA -0.723 58.272 59.018 -0.038 0.000 2.199 360 C CB 0.300 28.008 27.740 -0.053 0.000 2.647 360 C HN 0.549 nan 8.230 nan 0.000 0.604 361 P HA 0.105 nan 4.420 nan 0.000 0.261 361 P C -0.722 176.482 177.300 -0.160 0.000 1.203 361 P CA 0.435 63.417 63.100 -0.196 0.000 0.767 361 P CB 0.350 31.687 31.700 -0.605 0.000 0.785 362 I N 4.880 125.455 120.570 0.009 0.000 2.603 362 I HA 0.520 4.690 4.170 -0.000 0.000 0.300 362 I C -1.430 174.703 176.117 0.026 0.000 1.017 362 I CA -1.492 59.772 61.300 -0.061 0.000 1.098 362 I CB 1.835 39.783 38.000 -0.087 0.000 1.279 362 I HN 0.143 nan 8.210 nan 0.000 0.437 363 L N 7.539 128.682 121.223 -0.133 0.000 2.376 363 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 363 L C -1.828 174.920 176.870 -0.203 0.000 0.987 363 L CA 0.012 54.832 54.840 -0.033 0.000 0.828 363 L CB 1.221 43.289 42.059 0.014 0.000 1.249 363 L HN 0.478 nan 8.230 nan 0.000 0.409 364 F N 3.492 123.459 119.950 0.028 0.000 2.411 364 F HA 0.416 4.943 4.527 -0.000 0.000 0.352 364 F C 0.273 176.069 175.800 -0.008 0.000 1.123 364 F CA -0.395 57.607 58.000 0.003 0.000 1.044 364 F CB 1.487 40.483 39.000 -0.007 0.000 1.135 364 F HN 0.478 nan 8.300 nan 0.000 0.461 365 D N 2.190 122.689 120.400 0.164 0.000 2.326 365 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 365 D C -0.283 176.069 176.300 0.086 0.000 1.023 365 D CA -0.415 53.639 54.000 0.089 0.000 0.966 365 D CB 1.012 41.837 40.800 0.043 0.000 1.156 365 D HN 0.509 nan 8.370 nan 0.000 0.494 366 K N -0.183 120.243 120.400 0.044 0.000 3.035 366 K HA -0.116 4.204 4.320 -0.000 0.000 0.262 366 K C -0.515 176.095 176.600 0.018 0.000 1.024 366 K CA 0.052 56.356 56.287 0.028 0.000 0.748 366 K CB -1.771 30.748 32.500 0.032 0.000 1.247 366 K HN 0.177 nan 8.250 nan 0.000 0.482 367 V N 1.716 121.632 119.914 0.003 0.000 2.572 367 V HA 0.053 4.173 4.120 -0.000 0.000 0.291 367 V C 1.238 177.297 176.094 -0.057 0.000 1.039 367 V CA 0.374 62.650 62.300 -0.040 0.000 1.055 367 V CB 1.232 33.012 31.823 -0.072 0.000 0.969 367 V HN 0.436 nan 8.190 nan 0.000 0.482 368 T N 0.710 115.236 114.554 -0.047 0.000 2.936 368 T HA 0.181 4.531 4.350 -0.000 0.000 0.282 368 T C 1.145 175.837 174.700 -0.012 0.000 1.003 368 T CA 0.129 62.217 62.100 -0.019 0.000 1.005 368 T CB 1.416 70.290 68.868 0.010 0.000 1.097 368 T HN 0.599 nan 8.240 nan 0.000 0.532 369 T N -0.200 114.395 114.554 0.067 0.000 3.051 369 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 369 T C 0.975 175.871 174.700 0.327 0.000 1.127 369 T CA 1.327 63.573 62.100 0.243 0.000 1.107 369 T CB -0.907 68.182 68.868 0.368 0.000 0.898 369 T HN 0.717 nan 8.240 nan 0.000 0.517 370 D N 0.303 120.799 120.400 0.159 0.000 2.339 370 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 370 D C 0.422 176.781 176.300 0.098 0.000 1.050 370 D CA 0.030 54.107 54.000 0.128 0.000 0.856 370 D CB 0.003 40.844 40.800 0.069 0.000 0.922 370 D HN 0.480 nan 8.370 nan 0.000 0.518 371 M N 0.790 120.430 119.600 0.066 0.000 2.157 371 M HA 0.305 4.785 4.480 -0.000 0.000 0.354 371 M C 1.223 177.545 176.300 0.037 0.000 1.170 371 M CA -0.512 54.787 55.300 -0.002 0.000 1.060 371 M CB 2.185 34.731 32.600 -0.091 0.000 1.615 371 M HN -0.317 nan 8.290 nan 0.000 0.460 372 R N 1.007 121.531 120.500 0.039 0.000 2.133 372 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 372 R C 1.812 178.140 176.300 0.046 0.000 1.151 372 R CA 1.382 57.534 56.100 0.086 0.000 0.971 372 R CB -0.495 29.819 30.300 0.023 0.000 0.866 372 R HN 0.566 nan 8.270 nan 0.000 0.447 373 L N 0.565 121.745 121.223 -0.071 0.000 2.450 373 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 373 L C 1.929 178.720 176.870 -0.132 0.000 1.149 373 L CA 1.433 56.214 54.840 -0.099 0.000 0.816 373 L CB -0.284 41.668 42.059 -0.179 0.000 0.932 373 L HN 0.121 nan 8.230 nan 0.000 0.449 374 A N -1.966 120.713 122.820 -0.234 0.000 2.067 374 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 374 A C 1.528 178.662 177.584 -0.751 0.000 1.156 374 A CA 1.295 52.984 52.037 -0.580 0.000 0.683 374 A CB -0.556 17.944 19.000 -0.834 0.000 0.808 374 A HN 0.659 nan 8.150 nan 0.000 0.455 375 W N -0.694 120.645 121.300 0.065 0.000 3.638 375 W HA 0.279 4.939 4.660 -0.000 0.000 0.226 375 W C 0.271 176.905 176.519 0.191 0.000 1.065 375 W CA -0.390 57.022 57.345 0.113 0.000 1.751 375 W CB 0.004 29.510 29.460 0.077 0.000 0.873 375 W HN -0.003 nan 8.180 nan 0.000 0.786 376 E N 2.592 123.028 120.200 0.393 0.000 2.415 376 E HA -0.022 4.328 4.350 -0.000 0.000 0.263 376 E C -0.060 176.732 176.600 0.321 0.000 0.995 376 E CA 0.151 56.776 56.400 0.375 0.000 0.915 376 E CB 0.645 30.540 29.700 0.325 0.000 0.951 376 E HN 0.050 nan 8.360 nan 0.000 0.449 377 E N 4.896 125.299 120.200 0.339 0.000 2.265 377 E HA 0.012 4.362 4.350 -0.000 0.000 0.272 377 E C -1.891 174.909 176.600 0.334 0.000 1.067 377 E CA -1.627 54.894 56.400 0.201 0.000 0.900 377 E CB 0.742 30.436 29.700 -0.011 0.000 1.017 377 E HN 0.237 nan 8.360 nan 0.000 0.431 378 P HA 0.004 nan 4.420 nan 0.000 0.213 378 P C -0.261 177.316 177.300 0.460 0.000 1.169 378 P CA 0.342 63.643 63.100 0.335 0.000 0.885 378 P CB 0.126 31.919 31.700 0.156 0.000 0.779 379 F N -1.417 118.602 119.950 0.116 0.000 3.056 379 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 379 F C 0.465 176.322 175.800 0.094 0.000 0.907 379 F CA 0.881 58.940 58.000 0.098 0.000 1.113 379 F CB -1.480 37.602 39.000 0.136 0.000 1.123 379 F HN 0.053 nan 8.300 nan 0.000 0.661 380 G N -0.263 108.587 108.800 0.084 0.000 2.684 380 G HA2 0.639 4.599 3.960 -0.000 0.000 0.290 380 G HA3 0.639 4.599 3.960 -0.000 0.000 0.290 380 G C -3.011 171.920 174.900 0.052 0.000 1.425 380 G CA -0.930 44.211 45.100 0.069 0.000 0.822 380 G HN -0.147 nan 8.290 nan 0.000 0.482 381 P HA 0.241 nan 4.420 nan 0.000 0.226 381 P C -0.537 176.961 177.300 0.330 0.000 1.783 381 P CA -0.018 63.242 63.100 0.266 0.000 0.980 381 P CB 0.156 32.015 31.700 0.264 0.000 1.967 382 V N 2.737 122.760 119.914 0.182 0.000 2.531 382 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 382 V C -0.182 175.967 176.094 0.092 0.000 1.034 382 V CA -0.839 61.580 62.300 0.199 0.000 0.865 382 V CB 2.348 34.276 31.823 0.175 0.000 0.995 382 V HN 0.100 nan 8.190 nan 0.000 0.424 383 L N 8.513 129.819 121.223 0.138 0.000 2.342 383 L HA 0.743 5.083 4.340 -0.000 0.000 0.276 383 L C -2.601 174.328 176.870 0.098 0.000 0.997 383 L CA -1.722 53.133 54.840 0.024 0.000 0.838 383 L CB 2.370 44.386 42.059 -0.072 0.000 1.224 383 L HN 0.419 nan 8.230 nan 0.000 0.416 384 P HA 0.354 nan 4.420 nan 0.000 0.290 384 P C -0.953 176.349 177.300 0.004 0.000 1.276 384 P CA -0.232 62.895 63.100 0.046 0.000 0.808 384 P CB 1.545 33.224 31.700 -0.034 0.000 0.966 385 I N 4.563 125.147 120.570 0.023 0.000 2.382 385 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 385 I C 0.310 176.418 176.117 -0.016 0.000 1.002 385 I CA -0.795 60.505 61.300 -0.001 0.000 1.135 385 I CB 1.344 39.352 38.000 0.013 0.000 1.288 385 I HN 0.131 nan 8.210 nan 0.000 0.448 386 I N 6.451 126.997 120.570 -0.040 0.000 2.378 386 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 386 I C 0.100 176.201 176.117 -0.026 0.000 0.992 386 I CA -0.643 60.627 61.300 -0.049 0.000 1.154 386 I CB 1.245 39.187 38.000 -0.097 0.000 1.315 386 I HN 0.458 nan 8.210 nan 0.000 0.448 387 R N 5.440 125.931 120.500 -0.014 0.000 2.349 387 R HA 0.626 4.966 4.340 -0.000 0.000 0.299 387 R C -0.622 175.679 176.300 0.001 0.000 1.027 387 R CA -0.595 55.503 56.100 -0.003 0.000 0.958 387 R CB 1.701 32.003 30.300 0.003 0.000 1.047 387 R HN 0.527 nan 8.270 nan 0.000 0.468 388 V N -1.449 118.469 119.914 0.007 0.000 3.074 388 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 388 V C 0.699 176.802 176.094 0.016 0.000 1.117 388 V CA -0.695 61.612 62.300 0.013 0.000 1.014 388 V CB 1.970 33.802 31.823 0.015 0.000 1.057 388 V HN 0.919 nan 8.190 nan 0.000 0.438 389 T N -1.888 112.677 114.554 0.018 0.000 3.023 389 T HA 0.441 4.791 4.350 -0.000 0.000 0.253 389 T C 0.561 175.273 174.700 0.020 0.000 1.038 389 T CA 0.526 62.637 62.100 0.018 0.000 0.962 389 T CB -0.427 68.452 68.868 0.018 0.000 1.018 389 T HN 1.707 nan 8.240 nan 0.000 0.521 390 S N -0.819 114.894 115.700 0.022 0.000 2.587 390 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 390 S C 0.528 175.142 174.600 0.024 0.000 1.154 390 S CA -0.430 57.784 58.200 0.022 0.000 0.824 390 S CB 1.314 64.527 63.200 0.022 0.000 1.118 390 S HN -0.127 nan 8.310 nan 0.000 0.462 391 V N 1.360 121.288 119.914 0.023 0.000 2.427 391 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 391 V C 2.718 178.825 176.094 0.022 0.000 1.051 391 V CA 2.352 64.666 62.300 0.022 0.000 1.048 391 V CB -1.035 30.801 31.823 0.021 0.000 0.666 391 V HN 1.025 nan 8.190 nan 0.000 0.456 392 E N 0.305 120.519 120.200 0.022 0.000 2.077 392 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 392 E C 2.242 178.859 176.600 0.028 0.000 0.989 392 E CA 1.697 58.111 56.400 0.023 0.000 0.800 392 E CB -0.058 29.655 29.700 0.022 0.000 0.746 392 E HN 0.749 nan 8.360 nan 0.000 0.452 393 E N -0.086 120.132 120.200 0.029 0.000 2.047 393 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 393 E C 1.996 178.620 176.600 0.039 0.000 0.987 393 E CA 0.972 57.394 56.400 0.036 0.000 0.799 393 E CB -0.188 29.532 29.700 0.032 0.000 0.752 393 E HN 0.323 nan 8.360 nan 0.000 0.449 394 A N 1.242 124.080 122.820 0.031 0.000 1.917 394 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 394 A C 2.182 179.788 177.584 0.036 0.000 1.182 394 A CA 1.530 53.584 52.037 0.029 0.000 0.633 394 A CB -0.725 18.290 19.000 0.025 0.000 0.819 394 A HN 0.377 nan 8.150 nan 0.000 0.448 395 I N -0.641 119.948 120.570 0.033 0.000 2.226 395 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 395 I C 2.549 178.695 176.117 0.050 0.000 1.100 395 I CA 1.577 62.897 61.300 0.033 0.000 1.374 395 I CB -0.419 37.595 38.000 0.023 0.000 1.057 395 I HN 0.459 nan 8.210 nan 0.000 0.413 396 E N 0.727 120.960 120.200 0.055 0.000 2.028 396 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 396 E C 2.217 178.888 176.600 0.118 0.000 0.988 396 E CA 1.293 57.736 56.400 0.072 0.000 0.799 396 E CB -0.098 29.641 29.700 0.064 0.000 0.755 396 E HN 0.320 nan 8.360 nan 0.000 0.447 397 I N 0.962 121.606 120.570 0.124 0.000 2.208 397 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 397 I C 2.529 178.766 176.117 0.200 0.000 1.097 397 I CA 1.132 62.543 61.300 0.185 0.000 1.363 397 I CB -0.572 37.468 38.000 0.067 0.000 1.051 397 I HN -0.006 nan 8.210 nan 0.000 0.413 398 S N 0.612 116.382 115.700 0.116 0.000 2.353 398 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 398 S C 1.895 176.580 174.600 0.142 0.000 1.035 398 S CA 1.860 60.126 58.200 0.110 0.000 1.025 398 S CB -0.313 62.925 63.200 0.063 0.000 0.902 398 S HN 0.467 nan 8.310 nan 0.000 0.440 399 N N 0.713 119.480 118.700 0.111 0.000 2.494 399 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 399 N C 1.441 177.009 175.510 0.096 0.000 1.076 399 N CA 0.475 53.578 53.050 0.088 0.000 0.908 399 N CB -0.279 38.238 38.487 0.051 0.000 0.967 399 N HN 0.278 nan 8.380 nan 0.000 0.449 400 K N 1.086 121.578 120.400 0.152 0.000 2.211 400 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 400 K C 0.615 177.240 176.600 0.041 0.000 1.050 400 K CA 0.170 56.508 56.287 0.086 0.000 0.945 400 K CB -0.334 32.256 32.500 0.151 0.000 0.732 400 K HN 0.013 nan 8.250 nan 0.000 0.451 401 S N 1.048 116.899 115.700 0.253 0.000 2.568 401 S HA -0.050 4.420 4.470 -0.000 0.000 0.282 401 S C 1.072 175.694 174.600 0.036 0.000 1.338 401 S CA -0.106 58.245 58.200 0.252 0.000 1.045 401 S CB 0.482 63.918 63.200 0.393 0.000 0.873 401 S HN 0.429 nan 8.310 nan 0.000 0.516 402 E N 2.767 122.896 120.200 -0.119 0.000 2.482 402 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 402 E C -0.591 175.853 176.600 -0.260 0.000 1.047 402 E CA 0.521 56.771 56.400 -0.249 0.000 0.869 402 E CB -0.127 29.339 29.700 -0.391 0.000 0.836 402 E HN 0.696 nan 8.360 nan 0.000 0.520 403 Y N 0.275 120.623 120.300 0.080 0.000 2.376 403 Y HA 0.549 5.099 4.550 -0.000 0.000 0.325 403 Y C 1.092 177.023 175.900 0.052 0.000 1.199 403 Y CA -0.342 57.799 58.100 0.068 0.000 1.206 403 Y CB 2.137 40.653 38.460 0.094 0.000 1.229 403 Y HN 0.002 nan 8.280 nan 0.000 0.480 404 G N 1.806 110.732 108.800 0.210 0.000 4.775 404 G HA2 0.237 4.197 3.960 -0.000 0.000 0.222 404 G HA3 0.237 4.197 3.960 -0.000 0.000 0.222 404 G C -0.323 174.603 174.900 0.043 0.000 0.974 404 G CA -0.210 44.950 45.100 0.100 0.000 0.614 404 G HN 0.573 nan 8.290 nan 0.000 0.427 405 L N -0.108 121.144 121.223 0.049 0.000 2.051 405 L HA 0.517 4.857 4.340 -0.000 0.000 0.202 405 L C 1.088 177.941 176.870 -0.027 0.000 1.097 405 L CA 1.799 56.624 54.840 -0.025 0.000 0.762 405 L CB -0.206 41.858 42.059 0.010 0.000 0.913 405 L HN 0.390 nan 8.230 nan 0.000 0.447 406 Q N -1.802 118.018 119.800 0.032 0.000 2.605 406 Q HA 0.727 5.067 4.340 -0.000 0.000 0.296 406 Q C -1.600 174.431 176.000 0.052 0.000 1.056 406 Q CA -0.640 55.196 55.803 0.054 0.000 0.778 406 Q CB 2.258 31.079 28.738 0.139 0.000 1.497 406 Q HN 0.339 nan 8.270 nan 0.000 0.443 407 A N 0.420 123.269 122.820 0.048 0.000 2.594 407 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 407 A C -1.409 176.178 177.584 0.005 0.000 1.071 407 A CA -0.546 51.505 52.037 0.023 0.000 0.685 407 A CB 2.062 21.058 19.000 -0.006 0.000 1.285 407 A HN 0.456 nan 8.150 nan 0.000 0.405 408 S N 0.270 115.961 115.700 -0.016 0.000 2.513 408 S HA 0.742 5.212 4.470 -0.000 0.000 0.299 408 S C -0.797 173.685 174.600 -0.197 0.000 1.087 408 S CA -0.322 57.795 58.200 -0.137 0.000 1.012 408 S CB 1.043 64.208 63.200 -0.058 0.000 1.044 408 S HN 0.520 nan 8.310 nan 0.000 0.485 409 I N 2.796 123.120 120.570 -0.409 0.000 2.439 409 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 409 I C -1.504 174.321 176.117 -0.486 0.000 1.021 409 I CA -0.466 60.657 61.300 -0.296 0.000 1.091 409 I CB 1.212 39.060 38.000 -0.254 0.000 1.242 409 I HN 0.493 nan 8.210 nan 0.000 0.439 410 F N 4.488 124.412 119.950 -0.043 0.000 2.361 410 F HA 0.598 5.125 4.527 0.000 0.000 0.364 410 F C 0.534 176.331 175.800 -0.006 0.000 1.117 410 F CA -0.363 57.626 58.000 -0.018 0.000 1.071 410 F CB 1.731 40.733 39.000 0.002 0.000 1.188 410 F HN 0.361 nan 8.300 nan 0.000 0.464 411 T N 1.143 115.758 114.554 0.103 0.000 2.739 411 T HA 0.247 4.597 4.350 -0.000 0.000 0.303 411 T C -0.343 174.459 174.700 0.171 0.000 1.389 411 T CA -0.555 61.609 62.100 0.106 0.000 1.001 411 T CB 1.606 70.499 68.868 0.043 0.000 1.436 411 T HN 0.461 nan 8.240 nan 0.000 0.500 412 N N 0.401 119.207 118.700 0.177 0.000 2.205 412 N HA 0.224 4.964 4.740 -0.000 0.000 0.201 412 N C -0.780 174.881 175.510 0.251 0.000 1.128 412 N CA -0.086 53.092 53.050 0.215 0.000 0.867 412 N CB 0.510 39.078 38.487 0.136 0.000 0.996 412 N HN 0.498 nan 8.380 nan 0.000 0.503 413 D N -0.184 120.355 120.400 0.231 0.000 2.472 413 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 413 D C 0.198 176.668 176.300 0.283 0.000 1.088 413 D CA -0.421 53.712 54.000 0.221 0.000 0.882 413 D CB 0.052 40.928 40.800 0.127 0.000 1.037 413 D HN -0.033 nan 8.370 nan 0.000 0.520 414 F N 2.932 122.928 119.950 0.077 0.000 2.146 414 F HA 0.054 4.581 4.527 0.000 0.000 0.298 414 F C -0.645 175.273 175.800 0.196 0.000 1.096 414 F CA 0.205 58.285 58.000 0.133 0.000 1.275 414 F CB -1.384 37.704 39.000 0.147 0.000 1.008 414 F HN 0.400 nan 8.300 nan 0.000 0.480 415 P HA -0.179 nan 4.420 nan 0.000 0.216 415 P C 1.682 179.084 177.300 0.171 0.000 1.150 415 P CA 1.623 64.836 63.100 0.188 0.000 0.837 415 P CB -0.101 31.659 31.700 0.100 0.000 0.786 416 R N -0.257 120.322 120.500 0.132 0.000 2.073 416 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 416 R C 2.073 178.408 176.300 0.057 0.000 1.120 416 R CA 1.378 57.528 56.100 0.084 0.000 0.967 416 R CB -0.741 29.598 30.300 0.065 0.000 0.862 416 R HN 0.048 nan 8.270 nan 0.000 0.436 417 A N 0.222 123.058 122.820 0.026 0.000 1.940 417 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 417 A C 1.915 179.434 177.584 -0.108 0.000 1.176 417 A CA 1.158 53.131 52.037 -0.107 0.000 0.631 417 A CB -0.674 18.145 19.000 -0.301 0.000 0.814 417 A HN 0.390 nan 8.150 nan 0.000 0.446 418 F N 0.219 120.118 119.950 -0.085 0.000 2.186 418 F HA -0.009 4.518 4.527 0.000 0.000 0.299 418 F C 2.578 178.351 175.800 -0.045 0.000 1.090 418 F CA 1.324 59.286 58.000 -0.063 0.000 1.307 418 F CB -0.457 38.528 39.000 -0.025 0.000 1.019 418 F HN 0.301 nan 8.300 nan 0.000 0.489 419 G N -0.242 108.647 108.800 0.149 0.000 2.422 419 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 419 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 419 G C 1.689 176.605 174.900 0.027 0.000 1.140 419 G CA 0.813 45.961 45.100 0.080 0.000 0.775 419 G HN 0.366 nan 8.290 nan 0.000 0.545 420 I N 0.987 121.555 120.570 -0.003 0.000 2.406 420 I HA -0.016 4.154 4.170 -0.000 0.000 0.249 420 I C 3.208 179.290 176.117 -0.058 0.000 1.122 420 I CA 0.694 61.978 61.300 -0.028 0.000 1.431 420 I CB -0.100 37.876 38.000 -0.040 0.000 1.087 420 I HN 0.208 nan 8.210 nan 0.000 0.424 421 A N 0.776 123.530 122.820 -0.109 0.000 1.908 421 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 421 A C 2.163 179.692 177.584 -0.093 0.000 1.181 421 A CA 1.692 53.638 52.037 -0.153 0.000 0.627 421 A CB -0.600 18.219 19.000 -0.301 0.000 0.818 421 A HN 0.448 nan 8.150 nan 0.000 0.445 422 E N -0.413 119.759 120.200 -0.047 0.000 2.160 422 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 422 E C 2.158 178.749 176.600 -0.015 0.000 0.991 422 E CA 1.455 57.846 56.400 -0.014 0.000 0.810 422 E CB -0.193 29.521 29.700 0.023 0.000 0.742 422 E HN 0.775 nan 8.360 nan 0.000 0.466 423 Q N 0.152 119.943 119.800 -0.015 0.000 2.269 423 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 423 Q C 0.476 176.469 176.000 -0.011 0.000 0.946 423 Q CA 0.179 55.977 55.803 -0.008 0.000 0.877 423 Q CB 0.183 28.921 28.738 -0.001 0.000 0.963 423 Q HN 0.232 nan 8.270 nan 0.000 0.472 424 L N 2.339 123.548 121.223 -0.023 0.000 2.410 424 L HA 0.037 4.377 4.340 -0.000 0.000 0.273 424 L C 0.086 176.946 176.870 -0.018 0.000 1.152 424 L CA 0.132 54.962 54.840 -0.018 0.000 0.855 424 L CB 0.436 42.475 42.059 -0.032 0.000 1.129 424 L HN 0.096 nan 8.230 nan 0.000 0.463 425 E N 3.946 124.145 120.200 -0.002 0.000 1.979 425 E HA 0.219 4.569 4.350 -0.000 0.000 0.285 425 E C -0.410 176.188 176.600 -0.003 0.000 1.188 425 E CA -0.247 56.151 56.400 -0.004 0.000 1.214 425 E CB 0.224 29.928 29.700 0.006 0.000 1.210 425 E HN 0.458 nan 8.360 nan 0.000 0.477 426 V N -2.801 117.099 119.914 -0.023 0.000 3.156 426 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 426 V C 0.908 176.962 176.094 -0.067 0.000 1.234 426 V CA -0.538 61.743 62.300 -0.031 0.000 1.065 426 V CB 1.268 33.079 31.823 -0.020 0.000 1.088 426 V HN 0.248 nan 8.190 nan 0.000 0.451 427 G N -0.163 108.581 108.800 -0.093 0.000 2.441 427 G HA2 0.347 4.307 3.960 -0.000 0.000 0.212 427 G HA3 0.347 4.307 3.960 -0.000 0.000 0.212 427 G C 0.482 175.303 174.900 -0.131 0.000 1.164 427 G CA 0.984 46.004 45.100 -0.133 0.000 0.811 427 G HN 0.865 nan 8.290 nan 0.000 0.535 428 T N -0.018 114.474 114.554 -0.104 0.000 2.886 428 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 428 T C -1.219 173.408 174.700 -0.123 0.000 1.012 428 T CA -0.363 61.657 62.100 -0.133 0.000 0.982 428 T CB 2.834 71.653 68.868 -0.081 0.000 1.018 428 T HN -0.078 nan 8.240 nan 0.000 0.451 429 V N 3.581 123.354 119.914 -0.235 0.000 2.409 429 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 429 V C -0.787 175.106 176.094 -0.335 0.000 1.020 429 V CA -0.780 61.386 62.300 -0.223 0.000 0.848 429 V CB 1.088 32.751 31.823 -0.266 0.000 0.990 429 V HN 0.866 nan 8.190 nan 0.000 0.430 430 H N 4.285 123.231 119.070 -0.207 0.000 2.458 430 H HA 0.605 5.160 4.556 0.000 0.000 0.330 430 H C -0.263 174.851 175.328 -0.356 0.000 1.111 430 H CA -0.346 55.572 56.048 -0.217 0.000 1.245 430 H CB 1.385 31.064 29.762 -0.138 0.000 1.456 430 H HN 0.514 nan 8.280 nan 0.000 0.488 431 I N 2.960 123.368 120.570 -0.271 0.000 2.321 431 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 431 I C -0.127 175.801 176.117 -0.315 0.000 0.998 431 I CA -0.721 60.305 61.300 -0.456 0.000 1.227 431 I CB 0.858 38.405 38.000 -0.755 0.000 1.368 431 I HN 0.711 nan 8.210 nan 0.000 0.466 432 N N 4.667 123.074 118.700 -0.489 0.000 2.714 432 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 432 N C -0.947 174.541 175.510 -0.036 0.000 1.024 432 N CA 0.787 53.714 53.050 -0.205 0.000 0.726 432 N CB -0.981 37.581 38.487 0.125 0.000 0.908 432 N HN 0.707 nan 8.380 nan 0.000 0.542 433 N N -0.276 118.300 118.700 -0.207 0.000 3.171 433 N HA 0.079 4.819 4.740 -0.000 0.000 0.239 433 N C -0.835 174.683 175.510 0.012 0.000 1.275 433 N CA -0.652 52.422 53.050 0.039 0.000 0.920 433 N CB 1.466 39.985 38.487 0.054 0.000 1.554 433 N HN 0.230 nan 8.380 nan 0.000 0.504 434 K N -0.196 120.255 120.400 0.084 0.000 2.258 434 K HA 0.279 4.599 4.320 -0.000 0.000 0.264 434 K C 0.092 176.552 176.600 -0.233 0.000 1.007 434 K CA -0.131 56.182 56.287 0.042 0.000 0.941 434 K CB 0.124 32.645 32.500 0.036 0.000 0.966 434 K HN 0.529 nan 8.250 nan 0.000 0.480 435 T N 0.348 114.792 114.554 -0.183 0.000 2.856 435 T HA 0.158 4.508 4.350 -0.000 0.000 0.306 435 T C -0.094 174.418 174.700 -0.313 0.000 1.062 435 T CA -0.443 61.475 62.100 -0.303 0.000 1.083 435 T CB 0.426 69.285 68.868 -0.014 0.000 0.984 435 T HN 0.802 nan 8.240 nan 0.000 0.542 436 Q N -0.616 119.019 119.800 -0.276 0.000 2.791 436 Q HA 0.315 4.655 4.340 -0.000 0.000 0.280 436 Q C 0.226 176.267 176.000 0.069 0.000 0.928 436 Q CA -1.158 54.584 55.803 -0.101 0.000 0.819 436 Q CB 1.018 29.659 28.738 -0.163 0.000 1.552 436 Q HN 0.526 nan 8.270 nan 0.000 0.410 437 R N 0.962 121.421 120.500 -0.068 0.000 2.193 437 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 437 R C 0.517 176.758 176.300 -0.099 0.000 1.055 437 R CA 0.966 56.933 56.100 -0.221 0.000 0.995 437 R CB -0.469 29.384 30.300 -0.745 0.000 0.893 437 R HN 0.868 nan 8.270 nan 0.000 0.459 438 G N 1.397 110.146 108.800 -0.086 0.000 2.812 438 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.276 438 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.276 438 G C -0.277 174.506 174.900 -0.196 0.000 0.430 438 G CA 1.209 46.249 45.100 -0.099 0.000 1.143 438 G HN 0.375 nan 8.290 nan 0.000 0.215 439 T N 1.920 116.281 114.554 -0.321 0.000 2.702 439 T HA -0.154 4.196 4.350 -0.000 0.000 0.487 439 T C 0.952 175.371 174.700 -0.469 0.000 0.797 439 T CA 0.610 62.382 62.100 -0.547 0.000 2.578 439 T CB -0.674 67.573 68.868 -1.035 0.000 1.695 439 T HN 0.801 nan 8.240 nan 0.000 0.564 440 D N 1.876 122.069 120.400 -0.344 0.000 2.354 440 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 440 D C 1.944 178.131 176.300 -0.189 0.000 0.970 440 D CA 1.168 55.021 54.000 -0.245 0.000 0.905 440 D CB 0.019 40.674 40.800 -0.242 0.000 0.903 440 D HN 0.818 nan 8.370 nan 0.000 0.508 441 N N 0.438 118.958 118.700 -0.301 0.000 2.446 441 N HA -0.132 4.608 4.740 -0.000 0.000 0.179 441 N C 0.861 176.558 175.510 0.312 0.000 1.054 441 N CA 0.056 53.043 53.050 -0.104 0.000 0.905 441 N CB -0.498 37.867 38.487 -0.204 0.000 0.973 441 N HN 0.191 nan 8.380 nan 0.000 0.448 442 F N 2.424 122.412 119.950 0.063 0.000 2.450 442 F HA 0.202 4.729 4.527 -0.000 0.000 0.339 442 F C -1.475 174.397 175.800 0.120 0.000 1.146 442 F CA -2.098 55.969 58.000 0.111 0.000 1.267 442 F CB 0.456 39.485 39.000 0.049 0.000 1.178 442 F HN -0.116 nan 8.300 nan 0.000 0.585 443 P HA 0.061 nan 4.420 nan 0.000 0.275 443 P C -1.199 176.098 177.300 -0.004 0.000 1.228 443 P CA 0.065 62.958 63.100 -0.344 0.000 0.786 443 P CB 0.962 32.196 31.700 -0.776 0.000 0.927 444 F N 5.117 124.969 119.950 -0.164 0.000 2.612 444 F HA 0.560 5.087 4.527 -0.000 0.000 0.332 444 F C -1.218 174.540 175.800 -0.070 0.000 1.167 444 F CA -0.795 57.165 58.000 -0.067 0.000 0.970 444 F CB 0.920 39.907 39.000 -0.021 0.000 1.234 444 F HN 0.247 nan 8.300 nan 0.000 0.453 445 L N 3.417 124.267 121.223 -0.622 0.000 2.622 445 L HA 1.059 5.399 4.340 -0.000 0.000 0.258 445 L C -1.162 175.439 176.870 -0.449 0.000 0.996 445 L CA -1.038 53.520 54.840 -0.471 0.000 0.858 445 L CB 1.976 43.888 42.059 -0.244 0.000 1.449 445 L HN 0.728 nan 8.230 nan 0.000 0.411 446 G N 0.336 108.956 108.800 -0.299 0.000 2.482 446 G HA2 0.779 4.739 3.960 -0.000 0.000 0.317 446 G HA3 0.779 4.739 3.960 -0.000 0.000 0.317 446 G C -0.802 174.046 174.900 -0.087 0.000 1.241 446 G CA -0.244 44.747 45.100 -0.181 0.000 0.967 446 G HN 1.039 nan 8.290 nan 0.000 0.482 447 A N 1.386 124.176 122.820 -0.049 0.000 2.239 447 A HA 0.840 5.160 4.320 -0.000 0.000 0.303 447 A C 1.060 178.645 177.584 0.002 0.000 1.114 447 A CA 0.212 52.233 52.037 -0.025 0.000 0.871 447 A CB 0.344 19.331 19.000 -0.022 0.000 1.201 447 A HN 0.967 nan 8.150 nan 0.000 0.506 448 K N -1.042 119.355 120.400 -0.004 0.000 1.770 448 K HA -0.246 4.074 4.320 -0.000 0.000 0.116 448 K C 0.521 177.122 176.600 0.002 0.000 1.151 448 K CA 2.418 58.700 56.287 -0.008 0.000 0.383 448 K CB -0.748 31.746 32.500 -0.010 0.000 0.607 448 K HN 0.677 nan 8.250 nan 0.000 0.907 449 K N 0.820 121.222 120.400 0.003 0.000 2.469 449 K HA 0.173 4.493 4.320 -0.000 0.000 0.201 449 K C 0.782 177.466 176.600 0.140 0.000 1.028 449 K CA 0.264 56.567 56.287 0.027 0.000 1.170 449 K CB 0.507 32.968 32.500 -0.064 0.000 0.874 449 K HN 0.210 nan 8.250 nan 0.000 0.507 450 S N 0.397 116.183 115.700 0.144 0.000 2.524 450 S HA 0.130 4.600 4.470 -0.000 0.000 0.216 450 S C 0.651 175.295 174.600 0.073 0.000 0.987 450 S CA 0.207 58.502 58.200 0.159 0.000 0.909 450 S CB 0.662 63.934 63.200 0.121 0.000 0.781 450 S HN 0.586 nan 8.310 nan 0.000 0.521 451 G N -0.056 108.771 108.800 0.046 0.000 2.313 451 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 451 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 451 G C -2.166 172.745 174.900 0.019 0.000 1.356 451 G CA -0.108 45.012 45.100 0.033 0.000 0.833 451 G HN 0.394 nan 8.290 nan 0.000 0.552 452 A N -0.950 121.889 122.820 0.032 0.000 2.459 452 A HA 1.141 5.461 4.320 -0.000 0.000 0.296 452 A C 0.422 178.034 177.584 0.046 0.000 1.039 452 A CA 0.670 52.721 52.037 0.024 0.000 0.698 452 A CB 1.311 20.322 19.000 0.019 0.000 1.261 452 A HN 2.876 nan 8.150 nan 0.000 0.405 453 G N 0.138 108.963 108.800 0.040 0.000 2.730 453 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 453 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 453 G C -0.756 174.175 174.900 0.052 0.000 1.343 453 G CA -0.348 44.801 45.100 0.081 0.000 0.826 453 G HN 1.331 nan 8.290 nan 0.000 0.582 454 I N 1.646 122.263 120.570 0.078 0.000 2.355 454 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 454 I C 0.813 176.997 176.117 0.111 0.000 0.999 454 I CA -0.642 60.669 61.300 0.017 0.000 1.163 454 I CB 1.497 39.472 38.000 -0.041 0.000 1.316 454 I HN 0.591 nan 8.210 nan 0.000 0.454 455 Q N 3.558 123.429 119.800 0.119 0.000 2.173 455 Q HA 0.741 5.081 4.340 -0.000 0.000 0.186 455 Q C 0.056 176.209 176.000 0.254 0.000 1.018 455 Q CA -0.708 55.234 55.803 0.232 0.000 1.064 455 Q CB 1.630 30.566 28.738 0.330 0.000 1.130 455 Q HN 0.865 nan 8.270 nan 0.000 0.553 456 G N -1.237 107.726 108.800 0.272 0.000 2.885 456 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.685 456 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.685 456 G C 0.238 175.322 174.900 0.307 0.000 1.216 456 G CA -0.479 44.804 45.100 0.304 0.000 0.790 456 G HN 0.369 nan 8.290 nan 0.000 0.631 457 V N 2.725 122.748 119.914 0.181 0.000 2.226 457 V HA -0.353 3.767 4.120 -0.000 0.000 0.254 457 V C 3.066 179.246 176.094 0.143 0.000 1.065 457 V CA 3.202 65.600 62.300 0.162 0.000 1.039 457 V CB -0.656 31.297 31.823 0.217 0.000 0.653 457 V HN 0.990 nan 8.190 nan 0.000 0.450 458 K N -0.996 119.463 120.400 0.098 0.000 2.063 458 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 458 K C 2.156 178.663 176.600 -0.156 0.000 1.048 458 K CA 2.265 58.495 56.287 -0.096 0.000 0.928 458 K CB -0.343 31.993 32.500 -0.274 0.000 0.713 458 K HN 0.603 nan 8.250 nan 0.000 0.442 459 Y N 0.618 120.968 120.300 0.084 0.000 2.314 459 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 459 Y C 2.600 178.540 175.900 0.066 0.000 1.129 459 Y CA 0.985 59.130 58.100 0.075 0.000 1.201 459 Y CB -0.198 38.314 38.460 0.086 0.000 0.999 459 Y HN 0.062 nan 8.280 nan 0.000 0.541 460 S N 0.296 116.124 115.700 0.214 0.000 2.368 460 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 460 S C 2.013 176.632 174.600 0.031 0.000 1.029 460 S CA 1.300 59.571 58.200 0.117 0.000 0.988 460 S CB -0.465 62.795 63.200 0.100 0.000 0.838 460 S HN 0.385 nan 8.310 nan 0.000 0.462 461 I N 1.616 122.205 120.570 0.031 0.000 2.286 461 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 461 I C 2.315 178.430 176.117 -0.003 0.000 1.115 461 I CA 1.254 62.555 61.300 0.001 0.000 1.392 461 I CB -0.412 37.589 38.000 0.002 0.000 1.065 461 I HN 0.337 nan 8.210 nan 0.000 0.418 462 E N 0.942 121.150 120.200 0.015 0.000 2.285 462 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 462 E C 2.283 178.918 176.600 0.060 0.000 0.997 462 E CA 0.924 57.342 56.400 0.029 0.000 0.845 462 E CB -0.043 29.674 29.700 0.029 0.000 0.782 462 E HN 0.501 nan 8.360 nan 0.000 0.491 463 A N 1.171 124.034 122.820 0.071 0.000 1.897 463 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 463 A C 1.949 179.544 177.584 0.019 0.000 1.181 463 A CA 0.861 52.974 52.037 0.126 0.000 0.620 463 A CB -0.188 18.924 19.000 0.187 0.000 0.821 463 A HN 0.109 nan 8.150 nan 0.000 0.443 464 M N 1.130 120.586 119.600 -0.240 0.000 2.608 464 M HA 0.085 4.565 4.480 -0.000 0.000 0.224 464 M C -0.047 176.179 176.300 -0.124 0.000 1.204 464 M CA 0.335 55.375 55.300 -0.433 0.000 0.984 464 M CB -0.306 31.930 32.600 -0.608 0.000 1.691 464 M HN 0.536 nan 8.290 nan 0.000 0.469 465 T N -4.263 110.281 114.554 -0.016 0.000 2.901 465 T HA 0.650 5.000 4.350 -0.000 0.000 0.293 465 T C -0.339 174.396 174.700 0.057 0.000 1.084 465 T CA -0.742 61.374 62.100 0.028 0.000 1.008 465 T CB 2.844 71.733 68.868 0.035 0.000 1.170 465 T HN 0.002 nan 8.240 nan 0.000 0.509 466 T N -0.621 113.967 114.554 0.057 0.000 2.693 466 T HA 0.707 5.057 4.350 -0.000 0.000 0.278 466 T C -1.396 173.333 174.700 0.048 0.000 0.994 466 T CA -0.563 61.572 62.100 0.059 0.000 1.033 466 T CB 1.652 70.556 68.868 0.060 0.000 1.342 466 T HN 0.651 nan 8.240 nan 0.000 0.538 467 V N 2.150 122.089 119.914 0.042 0.000 2.628 467 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 467 V C -0.835 175.279 176.094 0.033 0.000 1.045 467 V CA -0.712 61.611 62.300 0.037 0.000 0.905 467 V CB 1.905 33.747 31.823 0.032 0.000 0.997 467 V HN 0.823 nan 8.190 nan 0.000 0.436 468 K N 2.748 123.168 120.400 0.033 0.000 2.450 468 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 468 K C -0.708 175.912 176.600 0.033 0.000 0.953 468 K CA 0.014 56.319 56.287 0.030 0.000 0.844 468 K CB 1.662 34.179 32.500 0.028 0.000 1.103 468 K HN 0.606 nan 8.250 nan 0.000 0.429 469 S N 3.870 119.588 115.700 0.031 0.000 2.438 469 S HA 0.503 4.973 4.470 -0.000 0.000 0.316 469 S C -1.055 173.574 174.600 0.048 0.000 1.084 469 S CA -0.621 57.600 58.200 0.036 0.000 1.107 469 S CB 0.532 63.747 63.200 0.024 0.000 0.981 469 S HN 0.357 nan 8.310 nan 0.000 0.466 470 V N 6.562 126.520 119.914 0.073 0.000 2.347 470 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 470 V C -0.310 175.890 176.094 0.175 0.000 1.021 470 V CA -0.573 61.790 62.300 0.105 0.000 0.847 470 V CB 1.409 33.289 31.823 0.094 0.000 0.990 470 V HN 0.735 nan 8.190 nan 0.000 0.444 471 V N 6.852 126.861 119.914 0.159 0.000 2.459 471 V HA 0.718 4.838 4.120 -0.000 0.000 0.295 471 V C -0.384 175.867 176.094 0.263 0.000 1.029 471 V CA -0.486 61.904 62.300 0.149 0.000 0.874 471 V CB 1.299 33.152 31.823 0.049 0.000 0.985 471 V HN 0.818 nan 8.190 nan 0.000 0.438 472 F N 1.236 121.184 119.950 -0.002 0.000 2.711 472 F HA 0.806 5.333 4.527 -0.000 0.000 0.313 472 F C -1.285 174.515 175.800 0.001 0.000 1.141 472 F CA -1.533 56.466 58.000 -0.001 0.000 0.941 472 F CB 1.305 40.305 39.000 -0.000 0.000 1.349 472 F HN 0.366 nan 8.300 nan 0.000 0.464 473 D N 1.530 121.983 120.400 0.089 0.000 2.185 473 D HA 0.558 5.198 4.640 -0.000 0.000 0.247 473 D C -0.502 175.831 176.300 0.054 0.000 1.027 473 D CA -0.131 53.851 54.000 -0.030 0.000 0.861 473 D CB 2.095 42.905 40.800 0.017 0.000 1.202 473 D HN 0.574 nan 8.370 nan 0.000 0.453 474 I N 2.581 123.126 120.570 -0.042 0.000 2.395 474 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 474 I C 0.680 176.822 176.117 0.042 0.000 1.023 474 I CA -0.592 60.730 61.300 0.036 0.000 1.350 474 I CB 0.522 38.508 38.000 -0.022 0.000 1.409 474 I HN 0.037 nan 8.210 nan 0.000 0.507 475 K N 0.000 120.439 120.400 0.065 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.313 56.287 0.044 0.000 0.838 475 K CB 0.000 32.529 32.500 0.047 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543