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 2id2_1_D 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 AVNFINFSGS TGIGERIGKM AGMRPIMLEL 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 0.000 174.686 174.700 -0.023 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 3 K N 1.857 122.243 120.400 -0.025 0.000 2.401 3 K HA 0.279 4.599 4.320 -0.000 0.000 0.278 3 K C -0.307 176.245 176.600 -0.081 0.000 1.018 3 K CA -0.003 56.215 56.287 -0.115 0.000 0.981 3 K CB 0.424 32.770 32.500 -0.257 0.000 0.933 3 K HN 0.494 nan 8.250 nan 0.000 0.477 4 Q N 3.770 123.496 119.800 -0.124 0.000 2.390 4 Q HA 0.123 4.462 4.340 -0.000 0.000 0.249 4 Q C -1.074 174.865 176.000 -0.101 0.000 0.996 4 Q CA -0.462 55.318 55.803 -0.039 0.000 0.899 4 Q CB 0.659 29.380 28.738 -0.027 0.000 1.216 4 Q HN 0.505 nan 8.270 nan 0.000 0.465 5 Y N 1.515 121.808 120.300 -0.011 0.000 2.357 5 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 5 Y C 0.503 176.438 175.900 0.059 0.000 1.260 5 Y CA 0.359 58.462 58.100 0.005 0.000 1.425 5 Y CB 0.795 39.265 38.460 0.017 0.000 1.326 5 Y HN 0.299 nan 8.280 nan 0.000 0.580 6 K N 1.447 122.005 120.400 0.263 0.000 2.435 6 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 6 K C -1.135 175.762 176.600 0.496 0.000 0.954 6 K CA -1.204 55.279 56.287 0.326 0.000 0.820 6 K CB 1.481 34.190 32.500 0.348 0.000 1.292 6 K HN 0.530 nan 8.250 nan 0.000 0.436 7 N N 1.024 119.920 118.700 0.327 0.000 2.513 7 N HA 0.070 4.809 4.740 -0.000 0.000 0.274 7 N C -1.129 174.503 175.510 0.203 0.000 1.189 7 N CA -0.035 53.160 53.050 0.242 0.000 0.975 7 N CB 0.511 39.038 38.487 0.066 0.000 1.157 7 N HN 0.446 nan 8.380 nan 0.000 0.465 8 Y N 1.553 121.752 120.300 -0.167 0.000 2.434 8 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 8 Y C -0.885 174.811 175.900 -0.340 0.000 0.965 8 Y CA -0.607 57.147 58.100 -0.576 0.000 1.205 8 Y CB 0.353 38.372 38.460 -0.734 0.000 1.121 8 Y HN 0.087 nan 8.280 nan 0.000 0.507 9 V N 6.140 125.719 119.914 -0.559 0.000 2.443 9 V HA 0.221 4.341 4.120 -0.000 0.000 0.293 9 V C 0.000 175.842 176.094 -0.421 0.000 1.021 9 V CA -1.251 60.812 62.300 -0.395 0.000 0.848 9 V CB 1.318 33.068 31.823 -0.123 0.000 0.998 9 V HN 0.832 nan 8.190 nan 0.000 0.424 10 N N 3.844 122.286 118.700 -0.430 0.000 2.727 10 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 10 N C 1.011 176.295 175.510 -0.376 0.000 1.048 10 N CA 1.770 54.625 53.050 -0.324 0.000 0.714 10 N CB -0.972 37.429 38.487 -0.144 0.000 0.959 10 N HN 1.726 nan 8.380 nan 0.000 0.544 11 G N -1.125 107.253 108.800 -0.704 0.000 2.160 11 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 11 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 11 G C -0.321 174.335 174.900 -0.408 0.000 1.008 11 G CA 0.705 45.481 45.100 -0.540 0.000 0.724 11 G HN 0.645 nan 8.290 nan 0.000 0.514 12 E N -1.710 118.139 120.200 -0.585 0.000 2.356 12 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 12 E C -0.955 175.461 176.600 -0.306 0.000 0.904 12 E CA -1.046 55.195 56.400 -0.265 0.000 0.757 12 E CB 1.301 30.939 29.700 -0.103 0.000 1.232 12 E HN 0.227 nan 8.360 nan 0.000 0.442 13 W N 2.137 123.511 121.300 0.123 0.000 2.322 13 W HA 0.341 5.001 4.660 -0.000 0.000 0.307 13 W C 0.245 176.797 176.519 0.053 0.000 1.220 13 W CA -0.340 57.088 57.345 0.138 0.000 1.210 13 W CB 0.824 30.372 29.460 0.147 0.000 1.223 13 W HN 0.043 nan 8.180 nan 0.000 0.511 14 K N 3.548 124.085 120.400 0.228 0.000 2.371 14 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 14 K C -0.726 175.941 176.600 0.111 0.000 0.934 14 K CA -0.926 55.427 56.287 0.111 0.000 0.798 14 K CB 2.167 34.676 32.500 0.014 0.000 1.204 14 K HN 0.313 nan 8.250 nan 0.000 0.427 15 L N 0.662 121.925 121.223 0.067 0.000 2.365 15 L HA 0.475 4.815 4.340 -0.000 0.000 0.267 15 L C -0.003 176.878 176.870 0.018 0.000 1.033 15 L CA -0.610 54.261 54.840 0.051 0.000 0.802 15 L CB 1.961 44.041 42.059 0.035 0.000 1.267 15 L HN 0.571 nan 8.230 nan 0.000 0.457 16 S N -0.903 114.805 115.700 0.013 0.000 2.607 16 S HA 0.170 4.639 4.470 -0.000 0.000 0.303 16 S C 0.632 175.228 174.600 -0.007 0.000 1.086 16 S CA -0.644 57.552 58.200 -0.007 0.000 0.995 16 S CB 1.909 65.104 63.200 -0.008 0.000 1.084 16 S HN 0.660 nan 8.310 nan 0.000 0.507 17 E N 0.933 121.123 120.200 -0.017 0.000 2.160 17 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 17 E C -0.083 176.512 176.600 -0.008 0.000 0.991 17 E CA 1.040 57.431 56.400 -0.015 0.000 0.810 17 E CB 0.163 29.850 29.700 -0.021 0.000 0.742 17 E HN 0.392 nan 8.360 nan 0.000 0.466 18 N N 0.165 118.861 118.700 -0.007 0.000 2.381 18 N HA 0.205 4.945 4.740 -0.000 0.000 0.294 18 N C -0.914 174.599 175.510 0.006 0.000 1.216 18 N CA -0.374 52.675 53.050 -0.001 0.000 0.803 18 N CB 1.808 40.292 38.487 -0.005 0.000 1.372 18 N HN 0.121 nan 8.380 nan 0.000 0.500 19 E N -0.352 119.855 120.200 0.012 0.000 2.445 19 E HA 0.657 5.007 4.350 -0.000 0.000 0.273 19 E C -1.122 175.491 176.600 0.021 0.000 0.961 19 E CA -0.787 55.624 56.400 0.019 0.000 0.807 19 E CB 1.740 31.454 29.700 0.022 0.000 1.362 19 E HN 0.356 nan 8.360 nan 0.000 0.453 20 I N 0.965 121.549 120.570 0.023 0.000 2.447 20 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 20 I C -0.469 175.655 176.117 0.012 0.000 1.023 20 I CA -1.014 60.302 61.300 0.026 0.000 1.083 20 I CB 1.832 39.847 38.000 0.025 0.000 1.245 20 I HN 0.286 nan 8.210 nan 0.000 0.434 21 K N 6.200 126.609 120.400 0.016 0.000 2.276 21 K HA 0.507 4.826 4.320 -0.000 0.000 0.283 21 K C -0.722 175.801 176.600 -0.128 0.000 1.044 21 K CA -0.621 55.615 56.287 -0.085 0.000 0.944 21 K CB 1.561 34.011 32.500 -0.083 0.000 1.012 21 K HN 0.359 nan 8.250 nan 0.000 0.472 22 I N 3.761 124.177 120.570 -0.256 0.000 2.377 22 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 22 I C -0.362 175.545 176.117 -0.351 0.000 0.987 22 I CA -0.790 60.410 61.300 -0.168 0.000 1.185 22 I CB 0.622 38.564 38.000 -0.096 0.000 1.341 22 I HN 0.478 nan 8.210 nan 0.000 0.455 23 Y N 2.773 123.079 120.300 0.010 0.000 2.509 23 Y HA 0.363 4.913 4.550 -0.000 0.000 0.341 23 Y C 0.515 176.424 175.900 0.014 0.000 1.038 23 Y CA -0.962 57.146 58.100 0.013 0.000 1.089 23 Y CB 1.210 39.676 38.460 0.010 0.000 1.241 23 Y HN 0.445 nan 8.280 nan 0.000 0.468 24 E N 3.656 123.959 120.200 0.172 0.000 2.257 24 E HA 0.081 4.431 4.350 -0.000 0.000 0.278 24 E C -1.867 174.796 176.600 0.106 0.000 1.049 24 E CA -1.482 54.984 56.400 0.111 0.000 0.876 24 E CB 0.736 30.488 29.700 0.088 0.000 1.035 24 E HN 0.421 nan 8.360 nan 0.000 0.419 25 P HA -0.220 nan 4.420 nan 0.000 0.218 25 P C 0.730 178.064 177.300 0.056 0.000 1.148 25 P CA 1.232 64.369 63.100 0.062 0.000 0.822 25 P CB 0.332 32.066 31.700 0.056 0.000 0.784 26 A N -0.530 122.329 122.820 0.065 0.000 1.871 26 A HA -0.056 4.264 4.320 -0.000 0.000 0.211 26 A C 2.293 179.907 177.584 0.049 0.000 1.207 26 A CA 1.754 53.825 52.037 0.057 0.000 0.620 26 A CB -1.182 17.855 19.000 0.063 0.000 0.860 26 A HN 0.290 nan 8.150 nan 0.000 0.450 27 S N -2.346 113.387 115.700 0.055 0.000 2.470 27 S HA 0.377 4.847 4.470 -0.000 0.000 0.222 27 S C 1.559 176.194 174.600 0.058 0.000 1.024 27 S CA 1.273 59.504 58.200 0.050 0.000 0.931 27 S CB 0.055 63.285 63.200 0.050 0.000 0.791 27 S HN 1.935 nan 8.310 nan 0.000 0.513 28 G N 1.136 109.984 108.800 0.079 0.000 2.176 28 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.253 28 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.253 28 G C 0.315 175.321 174.900 0.175 0.000 0.979 28 G CA 0.076 45.232 45.100 0.094 0.000 0.641 28 G HN 1.311 nan 8.290 nan 0.000 0.530 29 A N 0.085 122.993 122.820 0.147 0.000 2.407 29 A HA 0.581 4.900 4.320 -0.000 0.000 0.248 29 A C 0.528 178.217 177.584 0.176 0.000 1.082 29 A CA 0.632 52.760 52.037 0.150 0.000 0.785 29 A CB 0.343 19.393 19.000 0.083 0.000 1.020 29 A HN 0.646 nan 8.150 nan 0.000 0.489 30 E N 1.280 121.548 120.200 0.113 0.000 2.316 30 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 30 E C 0.183 176.718 176.600 -0.108 0.000 1.029 30 E CA -0.232 56.068 56.400 -0.166 0.000 0.871 30 E CB 0.442 30.019 29.700 -0.206 0.000 1.022 30 E HN 0.678 nan 8.360 nan 0.000 0.418 31 L N 3.321 124.454 121.223 -0.149 0.000 2.357 31 L HA 0.322 4.662 4.340 -0.000 0.000 0.211 31 L C 0.998 177.864 176.870 -0.007 0.000 1.075 31 L CA 0.755 55.563 54.840 -0.053 0.000 0.830 31 L CB 0.277 42.305 42.059 -0.052 0.000 0.996 31 L HN 0.802 nan 8.230 nan 0.000 0.467 32 G N -0.883 107.880 108.800 -0.061 0.000 2.345 32 G HA2 0.167 4.127 3.960 -0.000 0.000 0.285 32 G HA3 0.167 4.127 3.960 -0.000 0.000 0.285 32 G C -1.467 173.432 174.900 -0.000 0.000 1.297 32 G CA 0.012 45.145 45.100 0.056 0.000 0.875 32 G HN 0.075 nan 8.290 nan 0.000 0.506 33 S N -1.660 114.102 115.700 0.103 0.000 2.599 33 S HA 0.903 5.372 4.470 -0.000 0.000 0.294 33 S C -0.352 174.325 174.600 0.128 0.000 1.094 33 S CA 0.009 58.242 58.200 0.055 0.000 0.931 33 S CB 1.685 64.902 63.200 0.029 0.000 1.093 33 S HN 2.243 nan 8.310 nan 0.000 0.488 34 V N -2.380 117.577 119.914 0.071 0.000 2.962 34 V HA 0.787 4.907 4.120 -0.000 0.000 0.313 34 V C -3.247 172.883 176.094 0.059 0.000 1.099 34 V CA -2.964 59.388 62.300 0.086 0.000 0.971 34 V CB 1.032 32.876 31.823 0.035 0.000 1.028 34 V HN 0.735 nan 8.190 nan 0.000 0.430 35 P HA 0.373 nan 4.420 nan 0.000 0.269 35 P C -0.530 176.779 177.300 0.015 0.000 1.209 35 P CA 0.175 63.297 63.100 0.037 0.000 0.776 35 P CB 0.723 32.450 31.700 0.044 0.000 0.876 36 A N 4.005 126.828 122.820 0.005 0.000 2.937 36 A HA 0.366 4.686 4.320 -0.000 0.000 0.338 36 A C 0.316 177.889 177.584 -0.018 0.000 1.273 36 A CA -0.565 51.470 52.037 -0.004 0.000 0.937 36 A CB -0.734 18.265 19.000 -0.001 0.000 1.133 36 A HN 0.464 nan 8.150 nan 0.000 0.491 37 M N 1.695 121.280 119.600 -0.026 0.000 2.247 37 M HA 0.039 4.518 4.480 -0.000 0.000 0.318 37 M C 1.050 177.314 176.300 -0.060 0.000 1.054 37 M CA 0.567 55.841 55.300 -0.044 0.000 1.117 37 M CB 0.470 33.038 32.600 -0.055 0.000 1.515 37 M HN 0.772 nan 8.290 nan 0.000 0.442 38 S N 0.075 115.731 115.700 -0.074 0.000 2.687 38 S HA 0.326 4.796 4.470 -0.000 0.000 0.283 38 S C 1.138 175.648 174.600 -0.150 0.000 1.170 38 S CA -0.309 57.829 58.200 -0.103 0.000 1.008 38 S CB 1.345 64.494 63.200 -0.085 0.000 1.026 38 S HN 0.822 nan 8.310 nan 0.000 0.541 39 T N -0.442 113.953 114.554 -0.266 0.000 2.720 39 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 39 T C 1.269 175.870 174.700 -0.165 0.000 1.037 39 T CA 1.736 63.549 62.100 -0.479 0.000 1.144 39 T CB -0.884 67.426 68.868 -0.931 0.000 0.864 39 T HN 0.661 nan 8.240 nan 0.000 0.444 40 E N 1.564 121.703 120.200 -0.101 0.000 2.097 40 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 40 E C 2.340 178.953 176.600 0.021 0.000 1.000 40 E CA 1.640 58.037 56.400 -0.006 0.000 0.804 40 E CB -0.334 29.354 29.700 -0.021 0.000 0.740 40 E HN 0.731 nan 8.360 nan 0.000 0.454 41 E N -0.183 120.003 120.200 -0.024 0.000 2.106 41 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 41 E C 2.057 178.638 176.600 -0.032 0.000 0.984 41 E CA 1.021 57.412 56.400 -0.016 0.000 0.806 41 E CB 0.022 29.691 29.700 -0.052 0.000 0.750 41 E HN 0.065 nan 8.360 nan 0.000 0.458 42 V N 1.980 121.848 119.914 -0.077 0.000 2.407 42 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 42 V C 1.635 177.557 176.094 -0.286 0.000 1.055 42 V CA 1.813 63.983 62.300 -0.217 0.000 1.049 42 V CB -0.389 31.392 31.823 -0.069 0.000 0.662 42 V HN 0.227 nan 8.190 nan 0.000 0.455 43 D N -1.012 119.395 120.400 0.010 0.000 2.117 43 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 43 D C 1.930 178.242 176.300 0.019 0.000 0.987 43 D CA 1.514 55.574 54.000 0.100 0.000 0.829 43 D CB -0.254 40.694 40.800 0.247 0.000 0.961 43 D HN 0.586 nan 8.370 nan 0.000 0.460 44 Y N 1.432 121.690 120.300 -0.071 0.000 2.224 44 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 44 Y C 2.236 178.064 175.900 -0.120 0.000 1.146 44 Y CA 1.025 59.079 58.100 -0.077 0.000 1.182 44 Y CB -0.072 38.340 38.460 -0.080 0.000 0.983 44 Y HN -0.225 nan 8.280 nan 0.000 0.524 45 V N -0.609 119.204 119.914 -0.168 0.000 2.261 45 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 45 V C 1.994 177.966 176.094 -0.204 0.000 1.047 45 V CA 2.092 64.240 62.300 -0.254 0.000 1.015 45 V CB -0.962 30.666 31.823 -0.325 0.000 0.642 45 V HN 0.393 nan 8.190 nan 0.000 0.446 46 Y N 0.674 120.830 120.300 -0.240 0.000 2.224 46 Y HA -0.085 4.464 4.550 -0.000 0.000 0.289 46 Y C 2.549 178.312 175.900 -0.228 0.000 1.146 46 Y CA 0.665 58.608 58.100 -0.262 0.000 1.182 46 Y CB -1.426 36.789 38.460 -0.409 0.000 0.983 46 Y HN 0.208 nan 8.280 nan 0.000 0.524 47 A N -0.755 122.020 122.820 -0.075 0.000 1.933 47 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 47 A C 2.491 179.948 177.584 -0.211 0.000 1.175 47 A CA 1.901 53.863 52.037 -0.124 0.000 0.628 47 A CB -0.870 18.047 19.000 -0.138 0.000 0.814 47 A HN 0.387 nan 8.150 nan 0.000 0.444 48 S N -0.148 115.346 115.700 -0.344 0.000 2.355 48 S HA 0.005 4.475 4.470 -0.000 0.000 0.222 48 S C 2.332 176.806 174.600 -0.210 0.000 1.031 48 S CA 1.106 59.099 58.200 -0.344 0.000 0.993 48 S CB -0.449 62.478 63.200 -0.456 0.000 0.859 48 S HN 0.789 nan 8.310 nan 0.000 0.453 49 A N 2.026 124.744 122.820 -0.171 0.000 1.933 49 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 49 A C 2.034 179.562 177.584 -0.093 0.000 1.175 49 A CA 1.185 53.143 52.037 -0.132 0.000 0.628 49 A CB -0.303 18.638 19.000 -0.098 0.000 0.814 49 A HN 0.245 nan 8.150 nan 0.000 0.444 50 K N 0.056 120.410 120.400 -0.077 0.000 2.097 50 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 50 K C 1.915 178.489 176.600 -0.043 0.000 1.050 50 K CA 1.543 57.799 56.287 -0.051 0.000 0.938 50 K CB -0.336 32.139 32.500 -0.042 0.000 0.718 50 K HN 0.611 nan 8.250 nan 0.000 0.442 51 K N 0.736 121.097 120.400 -0.065 0.000 2.211 51 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 51 K C 1.780 178.357 176.600 -0.039 0.000 1.050 51 K CA 1.021 57.276 56.287 -0.053 0.000 0.945 51 K CB 0.069 32.523 32.500 -0.077 0.000 0.732 51 K HN 0.080 nan 8.250 nan 0.000 0.451 52 A N 0.461 123.248 122.820 -0.055 0.000 2.132 52 A HA -0.040 4.279 4.320 -0.000 0.000 0.213 52 A C 1.938 179.537 177.584 0.026 0.000 1.154 52 A CA 0.194 52.209 52.037 -0.036 0.000 0.753 52 A CB -0.176 18.762 19.000 -0.102 0.000 0.826 52 A HN 0.293 nan 8.150 nan 0.000 0.469 53 Q N 0.540 120.355 119.800 0.025 0.000 2.014 53 Q HA -0.161 4.179 4.340 -0.000 0.000 0.207 53 Q C -0.700 175.374 176.000 0.124 0.000 0.993 53 Q CA 2.446 58.304 55.803 0.093 0.000 0.850 53 Q CB -1.322 27.446 28.738 0.049 0.000 0.916 53 Q HN 0.414 nan 8.270 nan 0.000 0.417 54 P HA -0.141 nan 4.420 nan 0.000 0.216 54 P C 0.688 178.024 177.300 0.060 0.000 1.150 54 P CA 2.264 65.393 63.100 0.049 0.000 0.843 54 P CB -0.288 31.428 31.700 0.027 0.000 0.787 55 A N -1.923 120.950 122.820 0.087 0.000 2.067 55 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 55 A C 2.119 179.801 177.584 0.164 0.000 1.156 55 A CA 0.537 52.632 52.037 0.097 0.000 0.683 55 A CB -1.667 17.389 19.000 0.094 0.000 0.808 55 A HN 0.316 nan 8.150 nan 0.000 0.455 56 W N 0.721 122.003 121.300 -0.030 0.000 2.409 56 W HA -0.099 4.561 4.660 -0.000 0.000 0.299 56 W C 2.215 178.705 176.519 -0.047 0.000 1.203 56 W CA 1.211 58.536 57.345 -0.033 0.000 1.298 56 W CB -0.116 29.321 29.460 -0.039 0.000 1.127 56 W HN 0.366 nan 8.180 nan 0.000 0.528 57 R N 0.895 121.385 120.500 -0.017 0.000 2.115 57 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 57 R C 2.209 178.390 176.300 -0.198 0.000 1.111 57 R CA 1.455 57.455 56.100 -0.167 0.000 0.976 57 R CB -0.560 29.706 30.300 -0.056 0.000 0.870 57 R HN 0.090 nan 8.270 nan 0.000 0.445 58 A N 1.309 124.064 122.820 -0.108 0.000 2.067 58 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 58 A C 1.114 178.618 177.584 -0.134 0.000 1.158 58 A CA 0.437 52.417 52.037 -0.096 0.000 0.661 58 A CB -0.260 18.719 19.000 -0.035 0.000 0.801 58 A HN 0.232 nan 8.150 nan 0.000 0.452 59 L N 0.815 121.929 121.223 -0.182 0.000 2.476 59 L HA 0.165 4.505 4.340 -0.000 0.000 0.264 59 L C 1.077 177.781 176.870 -0.277 0.000 1.224 59 L CA -0.255 54.468 54.840 -0.195 0.000 0.821 59 L CB 0.595 42.514 42.059 -0.233 0.000 1.101 59 L HN 0.417 nan 8.230 nan 0.000 0.488 60 S N -0.433 115.147 115.700 -0.201 0.000 2.617 60 S HA 0.158 4.628 4.470 -0.000 0.000 0.269 60 S C 0.815 175.284 174.600 -0.218 0.000 1.292 60 S CA -0.558 57.527 58.200 -0.192 0.000 1.010 60 S CB 0.633 63.788 63.200 -0.075 0.000 0.944 60 S HN 0.422 nan 8.310 nan 0.000 0.536 61 Y N 0.996 121.226 120.300 -0.116 0.000 2.114 61 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 61 Y C 2.222 178.068 175.900 -0.089 0.000 1.165 61 Y CA 1.565 59.595 58.100 -0.116 0.000 1.148 61 Y CB -0.491 37.919 38.460 -0.084 0.000 0.972 61 Y HN 0.748 nan 8.280 nan 0.000 0.504 62 I N -0.125 120.505 120.570 0.099 0.000 2.361 62 I HA -0.310 3.859 4.170 -0.000 0.000 0.251 62 I C 1.977 178.103 176.117 0.016 0.000 1.133 62 I CA 1.533 62.864 61.300 0.052 0.000 1.413 62 I CB -0.145 37.874 38.000 0.032 0.000 1.073 62 I HN 0.345 nan 8.210 nan 0.000 0.424 63 E N 0.432 120.619 120.200 -0.023 0.000 2.028 63 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 63 E C 2.302 178.908 176.600 0.009 0.000 0.988 63 E CA 1.058 57.434 56.400 -0.040 0.000 0.799 63 E CB -0.105 29.567 29.700 -0.048 0.000 0.755 63 E HN 0.464 nan 8.360 nan 0.000 0.447 64 R N 0.374 120.840 120.500 -0.057 0.000 2.127 64 R HA -0.120 4.219 4.340 -0.000 0.000 0.238 64 R C 2.334 178.719 176.300 0.142 0.000 1.134 64 R CA 0.969 57.056 56.100 -0.022 0.000 0.975 64 R CB -0.295 29.763 30.300 -0.403 0.000 0.865 64 R HN 0.116 nan 8.270 nan 0.000 0.447 65 A N 1.392 124.251 122.820 0.065 0.000 1.877 65 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 65 A C 2.411 180.029 177.584 0.057 0.000 1.186 65 A CA 1.719 53.770 52.037 0.024 0.000 0.620 65 A CB -0.653 18.377 19.000 0.048 0.000 0.822 65 A HN 0.391 nan 8.150 nan 0.000 0.443 66 A N -1.362 121.520 122.820 0.104 0.000 1.908 66 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 66 A C 2.105 179.734 177.584 0.075 0.000 1.181 66 A CA 1.654 53.743 52.037 0.087 0.000 0.627 66 A CB -0.933 18.034 19.000 -0.056 0.000 0.818 66 A HN 0.641 nan 8.150 nan 0.000 0.445 67 Y N -0.055 120.311 120.300 0.110 0.000 2.128 67 Y HA -0.210 4.339 4.550 -0.000 0.000 0.284 67 Y C 2.309 178.233 175.900 0.041 0.000 1.154 67 Y CA 1.520 59.692 58.100 0.121 0.000 1.149 67 Y CB -0.266 38.356 38.460 0.271 0.000 0.976 67 Y HN 0.203 nan 8.280 nan 0.000 0.505 68 L N -1.270 120.067 121.223 0.189 0.000 2.056 68 L HA -0.258 4.082 4.340 -0.000 0.000 0.207 68 L C 2.354 179.181 176.870 -0.071 0.000 1.078 68 L CA 1.061 55.906 54.840 0.008 0.000 0.749 68 L CB -0.686 41.353 42.059 -0.032 0.000 0.901 68 L HN 0.376 nan 8.230 nan 0.000 0.433 69 H N 0.087 119.170 119.070 0.021 0.000 2.387 69 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 69 H C 2.229 177.534 175.328 -0.038 0.000 1.090 69 H CA 1.543 57.583 56.048 -0.013 0.000 1.332 69 H CB 0.049 29.804 29.762 -0.013 0.000 1.386 69 H HN 0.174 nan 8.280 nan 0.000 0.516 70 K N 0.783 121.237 120.400 0.090 0.000 2.057 70 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 70 K C 2.178 178.747 176.600 -0.052 0.000 1.049 70 K CA 1.064 57.365 56.287 0.023 0.000 0.931 70 K CB -0.303 32.219 32.500 0.038 0.000 0.714 70 K HN -0.019 nan 8.250 nan 0.000 0.440 71 V N 0.997 120.829 119.914 -0.136 0.000 2.343 71 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 71 V C 2.370 178.329 176.094 -0.225 0.000 1.051 71 V CA 1.994 64.104 62.300 -0.318 0.000 1.036 71 V CB -0.981 30.421 31.823 -0.703 0.000 0.654 71 V HN 0.514 nan 8.190 nan 0.000 0.451 72 A N 0.183 122.919 122.820 -0.139 0.000 1.883 72 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 72 A C 2.002 179.559 177.584 -0.045 0.000 1.186 72 A CA 2.146 54.140 52.037 -0.072 0.000 0.624 72 A CB -0.747 18.254 19.000 0.001 0.000 0.822 72 A HN 0.547 nan 8.150 nan 0.000 0.444 73 D N 0.078 120.464 120.400 -0.024 0.000 2.123 73 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 73 D C 1.853 178.133 176.300 -0.033 0.000 0.992 73 D CA 1.361 55.349 54.000 -0.020 0.000 0.833 73 D CB -0.420 40.373 40.800 -0.011 0.000 0.954 73 D HN 0.551 nan 8.370 nan 0.000 0.455 74 I N 0.519 121.058 120.570 -0.051 0.000 2.179 74 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 74 I C 2.461 178.549 176.117 -0.049 0.000 1.088 74 I CA 0.638 61.908 61.300 -0.050 0.000 1.357 74 I CB -0.184 37.775 38.000 -0.069 0.000 1.051 74 I HN -0.021 nan 8.210 nan 0.000 0.409 75 L N -0.370 120.812 121.223 -0.069 0.000 2.042 75 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 75 L C 2.714 179.564 176.870 -0.034 0.000 1.076 75 L CA 1.164 55.972 54.840 -0.053 0.000 0.749 75 L CB -0.503 41.516 42.059 -0.067 0.000 0.893 75 L HN 0.308 nan 8.230 nan 0.000 0.432 76 M N -0.736 118.845 119.600 -0.032 0.000 2.159 76 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 76 M C 2.346 178.636 176.300 -0.016 0.000 1.063 76 M CA 1.551 56.838 55.300 -0.022 0.000 1.110 76 M CB -1.201 31.388 32.600 -0.018 0.000 1.374 76 M HN 0.236 nan 8.290 nan 0.000 0.411 77 R N 0.363 120.854 120.500 -0.015 0.000 2.081 77 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 77 R C 0.266 176.565 176.300 -0.003 0.000 1.131 77 R CA 1.482 57.577 56.100 -0.008 0.000 0.960 77 R CB 0.051 30.345 30.300 -0.009 0.000 0.856 77 R HN 0.283 nan 8.270 nan 0.000 0.436 78 D N 0.358 120.755 120.400 -0.005 0.000 2.388 78 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 78 D C 1.012 177.314 176.300 0.005 0.000 1.133 78 D CA 0.136 54.139 54.000 0.005 0.000 0.831 78 D CB 0.497 41.301 40.800 0.007 0.000 0.962 78 D HN 0.445 nan 8.370 nan 0.000 0.502 79 K N 0.842 121.238 120.400 -0.007 0.000 2.211 79 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 79 K C 1.240 177.826 176.600 -0.024 0.000 1.047 79 K CA 1.150 57.422 56.287 -0.023 0.000 0.935 79 K CB 0.027 32.506 32.500 -0.035 0.000 0.728 79 K HN 0.082 nan 8.250 nan 0.000 0.452 80 E N 0.864 121.076 120.200 0.021 0.000 2.190 80 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 80 E C 1.813 178.487 176.600 0.123 0.000 0.978 80 E CA 0.496 56.949 56.400 0.088 0.000 0.839 80 E CB 0.196 29.980 29.700 0.141 0.000 0.787 80 E HN 0.335 nan 8.360 nan 0.000 0.473 81 K N 0.660 121.105 120.400 0.076 0.000 2.057 81 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 81 K C 2.106 178.749 176.600 0.071 0.000 1.050 81 K CA 0.910 57.242 56.287 0.075 0.000 0.935 81 K CB 0.011 32.540 32.500 0.049 0.000 0.715 81 K HN 0.083 nan 8.250 nan 0.000 0.439 82 I N 0.439 121.035 120.570 0.043 0.000 2.252 82 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 82 I C 2.472 178.595 176.117 0.011 0.000 1.102 82 I CA 1.278 62.597 61.300 0.031 0.000 1.385 82 I CB -0.545 37.466 38.000 0.020 0.000 1.064 82 I HN 0.260 nan 8.210 nan 0.000 0.414 83 G N 0.548 109.329 108.800 -0.032 0.000 2.422 83 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 83 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 83 G C 1.880 176.779 174.900 -0.001 0.000 1.146 83 G CA 0.809 45.829 45.100 -0.133 0.000 0.769 83 G HN 0.478 nan 8.290 nan 0.000 0.547 84 A N 0.846 123.793 122.820 0.212 0.000 1.883 84 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 84 A C 2.395 180.076 177.584 0.162 0.000 1.186 84 A CA 1.472 53.708 52.037 0.333 0.000 0.624 84 A CB -0.359 18.784 19.000 0.239 0.000 0.822 84 A HN 0.387 nan 8.150 nan 0.000 0.444 85 I N -1.007 119.621 120.570 0.095 0.000 2.406 85 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 85 I C 2.354 178.491 176.117 0.033 0.000 1.122 85 I CA 0.766 62.099 61.300 0.055 0.000 1.431 85 I CB -0.182 37.841 38.000 0.039 0.000 1.087 85 I HN 0.394 nan 8.210 nan 0.000 0.424 86 L N 0.300 121.534 121.223 0.019 0.000 2.046 86 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 86 L C 2.575 179.447 176.870 0.002 0.000 1.077 86 L CA 1.949 56.788 54.840 -0.002 0.000 0.747 86 L CB -0.793 41.247 42.059 -0.033 0.000 0.896 86 L HN 0.139 nan 8.230 nan 0.000 0.432 87 S N -0.918 114.790 115.700 0.013 0.000 2.370 87 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 87 S C 2.053 176.692 174.600 0.065 0.000 1.033 87 S CA 1.246 59.467 58.200 0.034 0.000 1.011 87 S CB -0.243 63.027 63.200 0.117 0.000 0.852 87 S HN 0.486 nan 8.310 nan 0.000 0.457 88 K N 0.894 121.337 120.400 0.071 0.000 2.062 88 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 88 K C 2.162 178.800 176.600 0.063 0.000 1.051 88 K CA 1.158 57.485 56.287 0.066 0.000 0.941 88 K CB -0.554 31.981 32.500 0.057 0.000 0.719 88 K HN 0.594 nan 8.250 nan 0.000 0.440 89 E N 1.027 121.257 120.200 0.051 0.000 2.204 89 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 89 E C 1.084 177.741 176.600 0.095 0.000 0.989 89 E CA 0.982 57.413 56.400 0.053 0.000 0.824 89 E CB 0.409 30.125 29.700 0.026 0.000 0.756 89 E HN 0.123 nan 8.360 nan 0.000 0.477 90 V N -3.658 116.329 119.914 0.121 0.000 3.078 90 V HA 0.578 4.698 4.120 -0.000 0.000 0.344 90 V C 0.354 176.593 176.094 0.242 0.000 1.409 90 V CA -0.014 62.413 62.300 0.213 0.000 1.146 90 V CB 0.032 32.027 31.823 0.288 0.000 1.126 90 V HN 0.136 nan 8.190 nan 0.000 0.513 91 A N 0.514 123.430 122.820 0.160 0.000 2.640 91 A HA -0.269 4.051 4.320 -0.000 0.000 0.300 91 A C 0.446 178.160 177.584 0.216 0.000 1.499 91 A CA 1.823 53.957 52.037 0.160 0.000 0.759 91 A CB -1.793 17.297 19.000 0.149 0.000 1.048 91 A HN 1.061 nan 8.150 nan 0.000 0.450 92 K N 0.316 120.779 120.400 0.106 0.000 2.164 92 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 92 K C 0.700 177.266 176.600 -0.056 0.000 0.951 92 K CA -0.037 56.206 56.287 -0.073 0.000 0.844 92 K CB 1.251 33.536 32.500 -0.359 0.000 1.099 92 K HN 0.885 nan 8.250 nan 0.000 0.435 93 G N 2.729 111.485 108.800 -0.074 0.000 2.265 93 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.240 93 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.240 93 G C 0.331 175.220 174.900 -0.017 0.000 1.270 93 G CA -0.009 45.084 45.100 -0.012 0.000 0.901 93 G HN 0.872 nan 8.290 nan 0.000 0.507 94 Y N 2.092 122.368 120.300 -0.040 0.000 2.114 94 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 94 Y C 2.726 178.601 175.900 -0.042 0.000 1.165 94 Y CA 2.429 60.508 58.100 -0.036 0.000 1.148 94 Y CB 0.037 38.486 38.460 -0.019 0.000 0.972 94 Y HN 0.593 nan 8.280 nan 0.000 0.504 95 K N -0.189 120.159 120.400 -0.086 0.000 2.026 95 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 95 K C 2.393 178.873 176.600 -0.200 0.000 1.048 95 K CA 1.775 57.967 56.287 -0.159 0.000 0.929 95 K CB -0.409 32.088 32.500 -0.005 0.000 0.713 95 K HN 0.478 nan 8.250 nan 0.000 0.439 96 S N 1.012 116.617 115.700 -0.157 0.000 2.399 96 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 96 S C 2.258 176.730 174.600 -0.213 0.000 1.022 96 S CA 0.918 59.019 58.200 -0.165 0.000 0.983 96 S CB -0.238 62.856 63.200 -0.175 0.000 0.803 96 S HN 0.295 nan 8.310 nan 0.000 0.480 97 A N 1.538 124.201 122.820 -0.262 0.000 1.902 97 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 97 A C 2.398 179.828 177.584 -0.257 0.000 1.181 97 A CA 1.700 53.582 52.037 -0.260 0.000 0.623 97 A CB -1.089 17.761 19.000 -0.250 0.000 0.818 97 A HN 0.482 nan 8.150 nan 0.000 0.443 98 V N -0.260 119.438 119.914 -0.361 0.000 2.515 98 V HA -0.171 3.948 4.120 -0.000 0.000 0.250 98 V C 2.706 178.697 176.094 -0.172 0.000 1.058 98 V CA 2.074 64.198 62.300 -0.294 0.000 1.064 98 V CB -0.646 30.952 31.823 -0.374 0.000 0.675 98 V HN 0.539 nan 8.190 nan 0.000 0.461 99 S N -0.465 115.140 115.700 -0.159 0.000 2.368 99 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 99 S C 2.018 176.572 174.600 -0.076 0.000 1.030 99 S CA 1.763 59.902 58.200 -0.102 0.000 0.999 99 S CB -0.241 62.905 63.200 -0.090 0.000 0.844 99 S HN 0.752 nan 8.310 nan 0.000 0.459 100 E N 0.784 120.937 120.200 -0.078 0.000 2.085 100 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 100 E C 1.905 178.486 176.600 -0.032 0.000 0.994 100 E CA 1.358 57.741 56.400 -0.030 0.000 0.801 100 E CB -0.056 29.623 29.700 -0.034 0.000 0.743 100 E HN 0.293 nan 8.360 nan 0.000 0.453 101 V N 0.470 120.352 119.914 -0.054 0.000 2.343 101 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 101 V C 2.427 178.497 176.094 -0.040 0.000 1.051 101 V CA 1.430 63.706 62.300 -0.041 0.000 1.036 101 V CB -0.313 31.479 31.823 -0.052 0.000 0.654 101 V HN 0.213 nan 8.190 nan 0.000 0.451 102 V N 0.268 120.152 119.914 -0.050 0.000 2.295 102 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 102 V C 2.608 178.679 176.094 -0.038 0.000 1.049 102 V CA 2.513 64.787 62.300 -0.043 0.000 1.024 102 V CB -0.766 31.028 31.823 -0.048 0.000 0.648 102 V HN 0.552 nan 8.190 nan 0.000 0.447 103 R N 0.191 120.665 120.500 -0.044 0.000 2.096 103 R HA -0.164 4.175 4.340 -0.000 0.000 0.235 103 R C 2.207 178.483 176.300 -0.041 0.000 1.127 103 R CA 2.214 58.283 56.100 -0.051 0.000 0.968 103 R CB -0.757 29.505 30.300 -0.064 0.000 0.861 103 R HN 0.542 nan 8.270 nan 0.000 0.440 104 T N 0.266 114.803 114.554 -0.029 0.000 2.720 104 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 104 T C 1.844 176.534 174.700 -0.018 0.000 1.037 104 T CA 1.455 63.544 62.100 -0.019 0.000 1.144 104 T CB -0.427 68.436 68.868 -0.007 0.000 0.864 104 T HN 0.481 nan 8.240 nan 0.000 0.444 105 A N 1.541 124.348 122.820 -0.022 0.000 1.898 105 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 105 A C 2.211 179.799 177.584 0.007 0.000 1.181 105 A CA 1.507 53.532 52.037 -0.019 0.000 0.620 105 A CB -0.524 18.463 19.000 -0.022 0.000 0.819 105 A HN 0.561 nan 8.150 nan 0.000 0.442 106 E N -0.352 119.850 120.200 0.003 0.000 2.110 106 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 106 E C 1.827 178.454 176.600 0.045 0.000 0.988 106 E CA 1.154 57.568 56.400 0.022 0.000 0.804 106 E CB -0.247 29.445 29.700 -0.013 0.000 0.745 106 E HN 0.708 nan 8.360 nan 0.000 0.458 107 I N 0.748 121.325 120.570 0.012 0.000 2.233 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 107 I C 2.297 178.456 176.117 0.069 0.000 1.093 107 I CA 0.891 62.206 61.300 0.025 0.000 1.380 107 I CB -0.165 37.827 38.000 -0.014 0.000 1.067 107 I HN 0.098 nan 8.210 nan 0.000 0.413 108 I N 0.902 121.494 120.570 0.036 0.000 2.208 108 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 108 I C 2.088 178.202 176.117 -0.005 0.000 1.097 108 I CA 1.866 63.177 61.300 0.017 0.000 1.363 108 I CB -0.643 37.344 38.000 -0.021 0.000 1.051 108 I HN 0.317 nan 8.210 nan 0.000 0.413 109 N N -0.161 118.563 118.700 0.039 0.000 2.058 109 N HA -0.254 4.486 4.740 -0.000 0.000 0.191 109 N C 2.021 177.593 175.510 0.103 0.000 1.037 109 N CA 1.290 54.392 53.050 0.085 0.000 0.848 109 N CB -0.243 38.362 38.487 0.196 0.000 1.021 109 N HN 0.248 nan 8.380 nan 0.000 0.422 110 Y N 1.486 121.796 120.300 0.017 0.000 2.165 110 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 110 Y C 2.348 178.244 175.900 -0.007 0.000 1.155 110 Y CA 1.574 59.682 58.100 0.013 0.000 1.164 110 Y CB -0.303 38.158 38.460 0.002 0.000 0.978 110 Y HN 0.064 nan 8.280 nan 0.000 0.513 111 A N 0.059 122.984 122.820 0.176 0.000 1.933 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 111 A C 2.382 179.957 177.584 -0.015 0.000 1.175 111 A CA 1.747 53.838 52.037 0.090 0.000 0.628 111 A CB -1.423 17.630 19.000 0.088 0.000 0.814 111 A HN 0.572 nan 8.150 nan 0.000 0.444 112 A N -0.330 122.442 122.820 -0.080 0.000 1.858 112 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 112 A C 1.965 179.481 177.584 -0.113 0.000 1.190 112 A CA 1.735 53.674 52.037 -0.163 0.000 0.617 112 A CB -0.465 18.232 19.000 -0.505 0.000 0.827 112 A HN 0.434 nan 8.150 nan 0.000 0.443 113 E N -0.637 119.503 120.200 -0.100 0.000 2.152 113 E HA -0.157 4.192 4.350 -0.000 0.000 0.192 113 E C 1.929 178.424 176.600 -0.176 0.000 0.983 113 E CA 1.349 57.697 56.400 -0.086 0.000 0.818 113 E CB -0.209 29.445 29.700 -0.075 0.000 0.758 113 E HN 0.752 nan 8.360 nan 0.000 0.467 114 E N 0.408 120.470 120.200 -0.231 0.000 2.072 114 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 114 E C 2.002 178.514 176.600 -0.147 0.000 0.985 114 E CA 1.458 57.727 56.400 -0.218 0.000 0.801 114 E CB -0.543 29.061 29.700 -0.160 0.000 0.750 114 E HN 0.208 nan 8.360 nan 0.000 0.452 115 G N 0.337 109.071 108.800 -0.109 0.000 2.511 115 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.217 115 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.217 115 G C 1.374 176.139 174.900 -0.225 0.000 1.133 115 G CA 0.766 45.798 45.100 -0.114 0.000 0.792 115 G HN 0.386 nan 8.290 nan 0.000 0.539 116 L N -1.473 119.643 121.223 -0.177 0.000 2.395 116 L HA 0.339 4.678 4.340 -0.000 0.000 0.218 116 L C 1.927 178.599 176.870 -0.330 0.000 1.130 116 L CA 0.826 55.529 54.840 -0.228 0.000 0.826 116 L CB -0.243 41.789 42.059 -0.046 0.000 0.941 116 L HN -0.035 nan 8.230 nan 0.000 0.451 117 R N -0.073 120.269 120.500 -0.263 0.000 2.356 117 R HA 0.279 4.619 4.340 -0.000 0.000 0.234 117 R C 0.452 176.601 176.300 -0.252 0.000 0.929 117 R CA -0.287 55.682 56.100 -0.218 0.000 1.084 117 R CB -0.224 29.985 30.300 -0.152 0.000 1.105 117 R HN 0.368 nan 8.270 nan 0.000 0.515 118 M N 2.075 121.443 119.600 -0.387 0.000 2.261 118 M HA -0.079 4.401 4.480 -0.000 0.000 0.350 118 M C -0.443 175.711 176.300 -0.244 0.000 1.343 118 M CA 1.268 56.366 55.300 -0.336 0.000 1.003 118 M CB 0.411 32.717 32.600 -0.490 0.000 1.848 118 M HN 0.081 nan 8.290 nan 0.000 0.456 119 E N 2.715 122.835 120.200 -0.134 0.000 2.378 119 E HA 0.752 5.102 4.350 -0.000 0.000 0.265 119 E C -0.436 176.141 176.600 -0.038 0.000 0.932 119 E CA -1.161 55.193 56.400 -0.077 0.000 0.795 119 E CB 1.785 31.449 29.700 -0.061 0.000 1.296 119 E HN 0.789 nan 8.360 nan 0.000 0.438 120 G N 0.145 108.937 108.800 -0.014 0.000 2.932 120 G HA2 0.583 4.543 3.960 -0.000 0.000 0.283 120 G HA3 0.583 4.543 3.960 -0.000 0.000 0.283 120 G C -0.997 173.905 174.900 0.004 0.000 1.336 120 G CA -0.548 44.554 45.100 0.004 0.000 1.056 120 G HN 0.476 nan 8.290 nan 0.000 0.522 121 E N -1.591 118.615 120.200 0.010 0.000 2.392 121 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 121 E C -1.515 175.093 176.600 0.012 0.000 0.924 121 E CA -0.921 55.483 56.400 0.008 0.000 0.784 121 E CB 2.903 32.606 29.700 0.005 0.000 1.292 121 E HN 0.214 nan 8.360 nan 0.000 0.447 122 V N 2.253 122.171 119.914 0.007 0.000 2.407 122 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 122 V C -0.614 175.475 176.094 -0.009 0.000 1.018 122 V CA -0.680 61.621 62.300 0.003 0.000 0.842 122 V CB 0.784 32.611 31.823 0.006 0.000 0.996 122 V HN 0.475 nan 8.190 nan 0.000 0.426 123 L N 3.948 125.160 121.223 -0.019 0.000 2.325 123 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 123 L C 0.002 176.851 176.870 -0.035 0.000 1.023 123 L CA -0.712 54.116 54.840 -0.020 0.000 0.811 123 L CB 1.771 43.819 42.059 -0.019 0.000 1.249 123 L HN 0.491 nan 8.230 nan 0.000 0.431 124 E N 1.630 121.818 120.200 -0.020 0.000 2.174 124 E HA 0.165 4.515 4.350 -0.000 0.000 0.282 124 E C 0.735 177.332 176.600 -0.004 0.000 0.992 124 E CA -0.189 56.196 56.400 -0.024 0.000 0.803 124 E CB 1.983 31.676 29.700 -0.012 0.000 1.090 124 E HN 0.814 nan 8.360 nan 0.000 0.396 125 G N 2.766 111.555 108.800 -0.019 0.000 2.443 125 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.219 125 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.219 125 G C 1.272 176.202 174.900 0.051 0.000 1.131 125 G CA 0.605 45.712 45.100 0.012 0.000 0.775 125 G HN 0.584 nan 8.290 nan 0.000 0.547 126 G N 0.322 109.135 108.800 0.022 0.000 2.708 126 G HA2 0.027 3.986 3.960 -0.000 0.000 0.210 126 G HA3 0.027 3.986 3.960 -0.000 0.000 0.210 126 G C 1.773 176.694 174.900 0.035 0.000 1.141 126 G CA 1.036 46.150 45.100 0.024 0.000 0.788 126 G HN 0.402 nan 8.290 nan 0.000 0.531 127 S N -0.622 115.114 115.700 0.061 0.000 2.446 127 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 127 S C 1.521 176.190 174.600 0.116 0.000 1.016 127 S CA 0.215 58.458 58.200 0.071 0.000 0.943 127 S CB -0.099 63.148 63.200 0.078 0.000 0.786 127 S HN 0.456 nan 8.310 nan 0.000 0.508 128 F N 1.873 121.813 119.950 -0.016 0.000 2.653 128 F HA 0.271 4.797 4.527 -0.000 0.000 0.288 128 F C 0.213 176.006 175.800 -0.012 0.000 1.121 128 F CA -0.035 57.957 58.000 -0.013 0.000 1.384 128 F CB 0.735 39.728 39.000 -0.012 0.000 1.115 128 F HN 0.108 nan 8.300 nan 0.000 0.599 129 E N -0.914 119.358 120.200 0.121 0.000 2.388 129 E HA 0.476 4.826 4.350 -0.000 0.000 0.289 129 E C -0.059 176.560 176.600 0.032 0.000 0.944 129 E CA -0.210 56.218 56.400 0.045 0.000 0.792 129 E CB 1.075 30.843 29.700 0.112 0.000 1.239 129 E HN -0.025 nan 8.360 nan 0.000 0.412 130 A N 3.431 126.252 122.820 0.002 0.000 1.892 130 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 130 A C 2.267 179.856 177.584 0.007 0.000 1.188 130 A CA 2.493 54.530 52.037 0.000 0.000 0.631 130 A CB -1.080 17.914 19.000 -0.009 0.000 0.822 130 A HN 0.986 nan 8.150 nan 0.000 0.447 131 A N -1.105 121.722 122.820 0.012 0.000 2.076 131 A HA -0.026 4.293 4.320 -0.000 0.000 0.220 131 A C 2.040 179.633 177.584 0.014 0.000 1.160 131 A CA 1.885 53.930 52.037 0.013 0.000 0.653 131 A CB -0.489 18.521 19.000 0.017 0.000 0.801 131 A HN 0.437 nan 8.150 nan 0.000 0.455 132 S N -0.723 114.989 115.700 0.021 0.000 2.582 132 S HA 0.064 4.533 4.470 -0.000 0.000 0.234 132 S C 1.468 176.066 174.600 -0.003 0.000 0.961 132 S CA 0.287 58.494 58.200 0.012 0.000 0.953 132 S CB 0.081 63.298 63.200 0.028 0.000 0.800 132 S HN 0.837 nan 8.310 nan 0.000 0.471 133 K N 1.525 121.923 120.400 -0.003 0.000 2.286 133 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 133 K C 1.058 177.639 176.600 -0.031 0.000 1.045 133 K CA 1.107 57.387 56.287 -0.012 0.000 0.935 133 K CB -0.083 32.413 32.500 -0.008 0.000 0.737 133 K HN 0.003 nan 8.250 nan 0.000 0.460 134 K N 1.266 121.645 120.400 -0.036 0.000 2.404 134 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 134 K C -0.001 176.534 176.600 -0.108 0.000 1.023 134 K CA 0.173 56.427 56.287 -0.055 0.000 1.094 134 K CB 0.517 33.000 32.500 -0.029 0.000 0.841 134 K HN 0.200 nan 8.250 nan 0.000 0.523 135 K N 1.952 122.288 120.400 -0.106 0.000 2.183 135 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 135 K C -0.301 176.179 176.600 -0.200 0.000 1.009 135 K CA -0.424 55.768 56.287 -0.159 0.000 0.888 135 K CB 0.639 33.086 32.500 -0.088 0.000 1.078 135 K HN 0.032 nan 8.250 nan 0.000 0.459 136 I N -0.187 120.176 120.570 -0.345 0.000 2.934 136 I HA 0.719 4.888 4.170 -0.000 0.000 0.306 136 I C -1.244 174.726 176.117 -0.245 0.000 1.110 136 I CA -1.142 59.983 61.300 -0.292 0.000 1.019 136 I CB 2.431 40.227 38.000 -0.340 0.000 1.227 136 I HN 0.551 nan 8.210 nan 0.000 0.434 137 A N 4.294 127.044 122.820 -0.117 0.000 2.311 137 A HA 0.686 5.005 4.320 -0.000 0.000 0.306 137 A C -0.778 176.810 177.584 0.006 0.000 1.189 137 A CA -0.580 51.433 52.037 -0.040 0.000 0.791 137 A CB 1.218 20.200 19.000 -0.030 0.000 1.172 137 A HN 0.539 nan 8.150 nan 0.000 0.481 138 V N 3.863 123.819 119.914 0.069 0.000 2.368 138 V HA 0.284 4.403 4.120 -0.000 0.000 0.266 138 V C -0.161 175.970 176.094 0.061 0.000 1.045 138 V CA -0.226 62.125 62.300 0.086 0.000 0.899 138 V CB 0.955 32.870 31.823 0.153 0.000 1.006 138 V HN 0.583 nan 8.190 nan 0.000 0.470 139 V N 6.793 126.730 119.914 0.040 0.000 2.357 139 V HA 0.554 4.674 4.120 -0.000 0.000 0.284 139 V C 0.170 176.283 176.094 0.032 0.000 1.018 139 V CA -0.710 61.609 62.300 0.032 0.000 0.841 139 V CB 1.239 33.074 31.823 0.019 0.000 0.991 139 V HN 0.837 nan 8.190 nan 0.000 0.437 140 R N 3.292 123.814 120.500 0.037 0.000 2.873 140 R HA 0.707 5.047 4.340 -0.000 0.000 0.264 140 R C -0.508 175.819 176.300 0.045 0.000 1.026 140 R CA -1.001 55.124 56.100 0.042 0.000 1.002 140 R CB 2.212 32.543 30.300 0.051 0.000 1.174 140 R HN 0.562 nan 8.270 nan 0.000 0.488 141 R N 1.038 121.572 120.500 0.057 0.000 2.428 141 R HA 0.274 4.614 4.340 -0.000 0.000 0.294 141 R C -0.436 175.910 176.300 0.077 0.000 1.000 141 R CA -0.411 55.727 56.100 0.062 0.000 0.960 141 R CB 1.336 31.670 30.300 0.056 0.000 1.076 141 R HN 0.558 nan 8.270 nan 0.000 0.475 142 E N 2.726 122.960 120.200 0.056 0.000 2.369 142 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 142 E C -2.463 174.162 176.600 0.040 0.000 0.909 142 E CA -2.109 54.316 56.400 0.042 0.000 0.775 142 E CB 2.612 32.329 29.700 0.028 0.000 1.270 142 E HN 0.328 nan 8.360 nan 0.000 0.445 143 P HA -0.004 nan 4.420 nan 0.000 0.276 143 P C 0.793 178.111 177.300 0.031 0.000 1.252 143 P CA -0.175 62.943 63.100 0.030 0.000 0.802 143 P CB 0.916 32.639 31.700 0.038 0.000 1.035 144 V N -2.795 117.134 119.914 0.025 0.000 3.406 144 V HA 0.347 4.467 4.120 -0.000 0.000 0.263 144 V C 1.196 177.318 176.094 0.048 0.000 1.172 144 V CA 1.214 63.545 62.300 0.053 0.000 1.140 144 V CB -1.158 30.724 31.823 0.098 0.000 0.784 144 V HN 0.906 nan 8.190 nan 0.000 0.467 145 G N 0.849 109.670 108.800 0.035 0.000 2.713 145 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.215 145 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.215 145 G C -0.672 174.238 174.900 0.018 0.000 1.265 145 G CA -0.148 44.969 45.100 0.028 0.000 1.204 145 G HN 0.819 nan 8.290 nan 0.000 0.545 146 L N 1.802 123.020 121.223 -0.008 0.000 2.264 146 L HA 0.780 5.120 4.340 -0.000 0.000 0.289 146 L C 0.007 176.870 176.870 -0.012 0.000 1.044 146 L CA -0.771 54.046 54.840 -0.038 0.000 0.807 146 L CB 1.493 43.485 42.059 -0.111 0.000 1.192 146 L HN 0.598 nan 8.230 nan 0.000 0.425 147 V N 6.312 126.229 119.914 0.006 0.000 2.398 147 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 147 V C -0.259 175.883 176.094 0.081 0.000 1.026 147 V CA -0.658 61.678 62.300 0.060 0.000 0.868 147 V CB 1.504 33.322 31.823 -0.007 0.000 0.982 147 V HN 0.692 nan 8.190 nan 0.000 0.443 148 L N 5.751 127.057 121.223 0.138 0.000 2.255 148 L HA 0.774 5.114 4.340 -0.000 0.000 0.289 148 L C 0.323 177.326 176.870 0.221 0.000 1.046 148 L CA -0.058 54.877 54.840 0.159 0.000 0.816 148 L CB 0.650 42.791 42.059 0.136 0.000 1.197 148 L HN 0.719 nan 8.230 nan 0.000 0.427 149 A N 6.912 129.869 122.820 0.229 0.000 2.276 149 A HA 0.746 5.066 4.320 -0.000 0.000 0.316 149 A C -0.559 177.244 177.584 0.366 0.000 1.229 149 A CA -0.415 51.782 52.037 0.266 0.000 0.851 149 A CB 0.203 19.315 19.000 0.187 0.000 1.165 149 A HN 0.716 nan 8.150 nan 0.000 0.513 150 I N 2.973 123.742 120.570 0.332 0.000 2.439 150 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 150 I C 0.415 176.649 176.117 0.196 0.000 1.021 150 I CA -0.279 61.218 61.300 0.328 0.000 1.091 150 I CB 2.104 40.374 38.000 0.451 0.000 1.242 150 I HN 0.731 nan 8.210 nan 0.000 0.439 151 S N 7.363 123.218 115.700 0.259 0.000 2.690 151 S HA 0.711 5.180 4.470 -0.000 0.000 0.291 151 S C -2.711 171.937 174.600 0.081 0.000 1.138 151 S CA -1.414 56.878 58.200 0.153 0.000 1.013 151 S CB 1.875 65.237 63.200 0.270 0.000 1.053 151 S HN 0.346 nan 8.310 nan 0.000 0.539 152 P HA 0.271 nan 4.420 nan 0.000 0.285 152 P C 0.688 178.042 177.300 0.090 0.000 1.269 152 P CA -0.790 62.332 63.100 0.037 0.000 0.844 152 P CB 0.636 32.314 31.700 -0.036 0.000 1.094 153 F N 2.598 122.616 119.950 0.114 0.000 2.161 153 F HA -0.209 4.317 4.527 -0.000 0.000 0.300 153 F C 1.600 177.473 175.800 0.121 0.000 1.089 153 F CA 1.896 59.963 58.000 0.112 0.000 1.282 153 F CB -1.784 37.278 39.000 0.103 0.000 1.010 153 F HN 0.190 nan 8.300 nan 0.000 0.485 154 N N -0.599 117.496 118.700 -1.008 0.000 2.396 154 N HA -0.180 4.560 4.740 -0.000 0.000 0.180 154 N C -0.372 174.764 175.510 -0.624 0.000 1.028 154 N CA 1.073 53.705 53.050 -0.696 0.000 0.893 154 N CB -0.741 37.334 38.487 -0.686 0.000 0.967 154 N HN 0.557 nan 8.380 nan 0.000 0.440 155 Y N -0.092 120.143 120.300 -0.108 0.000 2.634 155 Y HA 0.352 4.902 4.550 -0.000 0.000 0.300 155 Y C -1.891 174.003 175.900 -0.011 0.000 0.977 155 Y CA -1.668 56.395 58.100 -0.062 0.000 1.134 155 Y CB 1.467 39.876 38.460 -0.085 0.000 1.161 155 Y HN -0.019 nan 8.280 nan 0.000 0.623 156 P HA -0.133 nan 4.420 nan 0.000 0.223 156 P C 0.989 178.410 177.300 0.202 0.000 1.144 156 P CA 1.304 64.507 63.100 0.172 0.000 0.783 156 P CB 0.847 32.644 31.700 0.161 0.000 0.771 157 V N -0.221 119.772 119.914 0.132 0.000 2.854 157 V HA -0.003 4.116 4.120 -0.000 0.000 0.236 157 V C 2.642 178.767 176.094 0.052 0.000 1.157 157 V CA 1.061 63.421 62.300 0.101 0.000 1.187 157 V CB -1.273 30.598 31.823 0.080 0.000 0.949 157 V HN 0.112 nan 8.190 nan 0.000 0.488 158 N N 0.372 119.114 118.700 0.069 0.000 2.043 158 N HA -0.189 4.550 4.740 -0.000 0.000 0.193 158 N C 1.331 176.843 175.510 0.004 0.000 1.037 158 N CA 1.248 54.321 53.050 0.038 0.000 0.851 158 N CB -0.015 38.521 38.487 0.082 0.000 1.027 158 N HN 0.247 nan 8.380 nan 0.000 0.422 159 L N 0.531 121.774 121.223 0.033 0.000 2.660 159 L HA 0.173 4.513 4.340 -0.000 0.000 0.238 159 L C 1.300 178.168 176.870 -0.005 0.000 1.161 159 L CA 0.287 55.126 54.840 -0.002 0.000 0.937 159 L CB -0.416 41.648 42.059 0.008 0.000 1.122 159 L HN 0.247 nan 8.230 nan 0.000 0.435 160 A N -1.349 121.441 122.820 -0.050 0.000 1.970 160 A HA 0.334 4.654 4.320 -0.000 0.000 0.204 160 A C 2.202 179.675 177.584 -0.186 0.000 1.325 160 A CA 0.653 52.556 52.037 -0.224 0.000 0.767 160 A CB -0.713 18.016 19.000 -0.451 0.000 0.949 160 A HN 0.330 nan 8.150 nan 0.000 0.481 161 G N 0.671 109.420 108.800 -0.085 0.000 2.422 161 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.218 161 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.218 161 G C 1.816 176.720 174.900 0.005 0.000 1.140 161 G CA 1.745 46.841 45.100 -0.008 0.000 0.775 161 G HN 0.824 nan 8.290 nan 0.000 0.545 162 S N 0.199 115.893 115.700 -0.010 0.000 2.442 162 S HA -0.004 4.465 4.470 -0.000 0.000 0.236 162 S C 1.973 176.592 174.600 0.030 0.000 1.007 162 S CA 1.430 59.633 58.200 0.006 0.000 0.965 162 S CB -0.064 63.125 63.200 -0.018 0.000 0.773 162 S HN 0.494 nan 8.310 nan 0.000 0.504 163 K N 0.476 120.887 120.400 0.017 0.000 2.240 163 K HA 0.370 4.690 4.320 -0.000 0.000 0.202 163 K C 2.001 178.614 176.600 0.021 0.000 1.053 163 K CA 0.592 56.898 56.287 0.033 0.000 0.973 163 K CB -0.196 32.333 32.500 0.049 0.000 0.924 163 K HN 0.285 nan 8.250 nan 0.000 0.477 164 I N 1.722 122.291 120.570 -0.001 0.000 2.142 164 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 164 I C 2.574 178.750 176.117 0.099 0.000 1.078 164 I CA 1.392 62.706 61.300 0.023 0.000 1.343 164 I CB -0.388 37.586 38.000 -0.043 0.000 1.046 164 I HN 0.137 nan 8.210 nan 0.000 0.405 165 A N 1.092 123.984 122.820 0.119 0.000 1.858 165 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 165 A C 0.103 177.751 177.584 0.106 0.000 1.190 165 A CA 1.785 53.901 52.037 0.133 0.000 0.617 165 A CB -1.984 17.073 19.000 0.095 0.000 0.827 165 A HN 0.259 nan 8.150 nan 0.000 0.443 166 P HA -0.139 nan 4.420 nan 0.000 0.215 166 P C 1.740 179.069 177.300 0.048 0.000 1.153 166 P CA 2.000 65.135 63.100 0.058 0.000 0.853 166 P CB -0.095 31.635 31.700 0.050 0.000 0.788 167 A N -0.688 122.155 122.820 0.038 0.000 1.873 167 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 167 A C 2.205 179.864 177.584 0.124 0.000 1.186 167 A CA 1.410 53.460 52.037 0.022 0.000 0.616 167 A CB -1.601 17.395 19.000 -0.006 0.000 0.823 167 A HN 0.092 nan 8.150 nan 0.000 0.442 168 L N -1.039 120.304 121.223 0.199 0.000 2.056 168 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 168 L C 2.489 179.575 176.870 0.360 0.000 1.078 168 L CA 1.088 56.164 54.840 0.394 0.000 0.749 168 L CB -0.566 41.748 42.059 0.424 0.000 0.901 168 L HN 0.412 nan 8.230 nan 0.000 0.433 169 I N 0.747 121.447 120.570 0.216 0.000 2.423 169 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 169 I C 2.284 178.490 176.117 0.148 0.000 1.151 169 I CA 1.343 62.731 61.300 0.147 0.000 1.421 169 I CB -0.322 37.740 38.000 0.104 0.000 1.079 169 I HN 0.121 nan 8.210 nan 0.000 0.431 170 A N -0.518 122.388 122.820 0.142 0.000 2.238 170 A HA 0.464 4.783 4.320 -0.000 0.000 0.208 170 A C 1.837 179.444 177.584 0.039 0.000 1.177 170 A CA 0.588 52.714 52.037 0.148 0.000 0.804 170 A CB -0.909 18.150 19.000 0.099 0.000 0.823 170 A HN 0.848 nan 8.150 nan 0.000 0.482 171 G N -0.879 107.919 108.800 -0.004 0.000 2.159 171 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 171 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 171 G C -0.018 175.027 174.900 0.242 0.000 0.986 171 G CA 0.016 45.075 45.100 -0.067 0.000 0.651 171 G HN 0.469 nan 8.290 nan 0.000 0.523 172 N N -0.064 118.789 118.700 0.255 0.000 2.445 172 N HA 0.574 5.314 4.740 -0.000 0.000 0.264 172 N C 0.546 176.192 175.510 0.226 0.000 1.227 172 N CA 0.558 53.721 53.050 0.188 0.000 0.963 172 N CB 1.932 40.461 38.487 0.071 0.000 1.188 172 N HN 0.765 nan 8.380 nan 0.000 0.491 173 V N -1.511 118.444 119.914 0.067 0.000 2.881 173 V HA 0.622 4.741 4.120 -0.000 0.000 0.316 173 V C -0.204 175.857 176.094 -0.055 0.000 1.070 173 V CA -0.844 61.416 62.300 -0.067 0.000 0.976 173 V CB 1.962 33.722 31.823 -0.105 0.000 1.038 173 V HN 0.356 nan 8.190 nan 0.000 0.446 174 I N 2.028 122.539 120.570 -0.098 0.000 2.603 174 I HA 0.793 4.963 4.170 -0.000 0.000 0.300 174 I C 0.136 176.161 176.117 -0.153 0.000 1.017 174 I CA -0.630 60.622 61.300 -0.081 0.000 1.098 174 I CB 1.841 39.818 38.000 -0.039 0.000 1.279 174 I HN 1.015 nan 8.210 nan 0.000 0.437 175 A N 6.124 128.913 122.820 -0.052 0.000 2.363 175 A HA 0.564 4.883 4.320 -0.000 0.000 0.296 175 A C -1.216 176.401 177.584 0.055 0.000 1.237 175 A CA -0.410 51.613 52.037 -0.025 0.000 0.773 175 A CB 0.599 19.728 19.000 0.215 0.000 1.153 175 A HN 0.440 nan 8.150 nan 0.000 0.473 176 F N 3.162 122.969 119.950 -0.238 0.000 2.404 176 F HA 0.704 5.231 4.527 -0.000 0.000 0.354 176 F C -0.092 175.681 175.800 -0.044 0.000 1.122 176 F CA -1.379 56.550 58.000 -0.118 0.000 1.080 176 F CB 1.642 40.555 39.000 -0.146 0.000 1.131 176 F HN 0.387 nan 8.300 nan 0.000 0.471 177 K N 9.319 129.648 120.400 -0.118 0.000 2.473 177 K HA 0.494 4.814 4.320 -0.000 0.000 0.246 177 K C -3.046 173.382 176.600 -0.286 0.000 1.011 177 K CA -2.430 53.698 56.287 -0.264 0.000 0.984 177 K CB 0.924 33.423 32.500 -0.001 0.000 1.250 177 K HN 0.316 nan 8.250 nan 0.000 0.454 178 P HA 0.274 nan 4.420 nan 0.000 0.276 178 P C -2.627 174.664 177.300 -0.014 0.000 1.261 178 P CA -1.653 61.327 63.100 -0.200 0.000 0.800 178 P CB 0.289 31.821 31.700 -0.281 0.000 1.066 179 P HA 0.034 nan 4.420 nan 0.000 0.272 179 P C 0.870 178.213 177.300 0.072 0.000 1.223 179 P CA 0.182 63.352 63.100 0.116 0.000 0.784 179 P CB 0.254 32.070 31.700 0.193 0.000 0.923 180 T N 0.393 114.985 114.554 0.063 0.000 2.652 180 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 180 T C 1.002 175.727 174.700 0.042 0.000 1.039 180 T CA 1.589 63.712 62.100 0.037 0.000 1.153 180 T CB -0.521 68.370 68.868 0.037 0.000 0.863 180 T HN 0.444 nan 8.240 nan 0.000 0.428 181 Q N 0.874 120.713 119.800 0.064 0.000 2.452 181 Q HA 0.431 4.771 4.340 -0.000 0.000 0.230 181 Q C 0.584 176.654 176.000 0.116 0.000 1.180 181 Q CA 0.399 56.242 55.803 0.067 0.000 0.914 181 Q CB -0.250 28.509 28.738 0.035 0.000 1.408 181 Q HN 0.482 nan 8.270 nan 0.000 0.520 182 G N 1.557 110.400 108.800 0.073 0.000 2.370 182 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.174 182 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.174 182 G C 0.906 175.832 174.900 0.045 0.000 1.002 182 G CA 0.135 45.286 45.100 0.085 0.000 0.730 182 G HN 0.474 nan 8.290 nan 0.000 0.497 183 S N 0.045 115.745 115.700 -0.000 0.000 2.453 183 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 183 S C 2.280 176.830 174.600 -0.083 0.000 1.005 183 S CA 1.106 59.282 58.200 -0.040 0.000 0.949 183 S CB -0.104 63.067 63.200 -0.049 0.000 0.774 183 S HN 0.511 nan 8.310 nan 0.000 0.510 184 I N 0.971 121.437 120.570 -0.172 0.000 2.286 184 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 184 I C 2.309 178.303 176.117 -0.205 0.000 1.104 184 I CA 0.810 61.867 61.300 -0.406 0.000 1.397 184 I CB -0.340 37.312 38.000 -0.581 0.000 1.072 184 I HN 0.186 nan 8.210 nan 0.000 0.417 185 S N 0.824 116.480 115.700 -0.073 0.000 2.382 185 S HA -0.111 4.358 4.470 -0.000 0.000 0.228 185 S C 2.114 176.787 174.600 0.122 0.000 1.027 185 S CA 1.334 59.547 58.200 0.022 0.000 0.991 185 S CB -0.652 62.574 63.200 0.042 0.000 0.823 185 S HN 0.638 nan 8.310 nan 0.000 0.469 186 G N 1.673 110.566 108.800 0.155 0.000 2.421 186 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 186 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 186 G C 1.293 176.407 174.900 0.358 0.000 1.171 186 G CA 0.523 45.820 45.100 0.329 0.000 0.775 186 G HN 0.444 nan 8.290 nan 0.000 0.543 187 L N -0.030 121.320 121.223 0.212 0.000 2.201 187 L HA 0.090 4.430 4.340 -0.000 0.000 0.212 187 L C 2.805 179.882 176.870 0.345 0.000 1.105 187 L CA 0.180 55.213 54.840 0.321 0.000 0.775 187 L CB -0.264 41.973 42.059 0.295 0.000 0.913 187 L HN 0.185 nan 8.230 nan 0.000 0.440 188 L N -0.574 120.783 121.223 0.223 0.000 2.093 188 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 188 L C 2.522 179.521 176.870 0.214 0.000 1.085 188 L CA 0.729 55.683 54.840 0.191 0.000 0.755 188 L CB -0.324 41.804 42.059 0.116 0.000 0.904 188 L HN 0.289 nan 8.230 nan 0.000 0.435 189 L N 0.142 121.523 121.223 0.264 0.000 2.093 189 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 189 L C 2.603 179.698 176.870 0.375 0.000 1.085 189 L CA 1.925 56.931 54.840 0.278 0.000 0.755 189 L CB -0.705 41.545 42.059 0.318 0.000 0.904 189 L HN 0.105 nan 8.230 nan 0.000 0.435 190 A N -0.590 122.528 122.820 0.495 0.000 1.940 190 A HA -0.258 4.061 4.320 -0.000 0.000 0.219 190 A C 2.186 180.001 177.584 0.385 0.000 1.176 190 A CA 1.902 54.280 52.037 0.569 0.000 0.631 190 A CB -0.723 18.707 19.000 0.716 0.000 0.814 190 A HN 0.630 nan 8.150 nan 0.000 0.446 191 E N -0.445 120.015 120.200 0.433 0.000 2.130 191 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 191 E C 2.270 178.946 176.600 0.127 0.000 0.998 191 E CA 1.013 57.612 56.400 0.332 0.000 0.806 191 E CB -0.280 29.517 29.700 0.161 0.000 0.738 191 E HN 0.657 nan 8.360 nan 0.000 0.459 192 A N 0.350 123.208 122.820 0.064 0.000 1.933 192 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 192 A C 1.818 179.269 177.584 -0.222 0.000 1.175 192 A CA 1.107 53.089 52.037 -0.093 0.000 0.628 192 A CB -0.634 18.263 19.000 -0.171 0.000 0.814 192 A HN 0.193 nan 8.150 nan 0.000 0.444 193 F N 0.007 119.785 119.950 -0.287 0.000 2.259 193 F HA 0.016 4.542 4.527 -0.000 0.000 0.298 193 F C 2.702 178.340 175.800 -0.269 0.000 1.088 193 F CA 0.777 58.536 58.000 -0.401 0.000 1.358 193 F CB -0.348 38.068 39.000 -0.974 0.000 1.040 193 F HN 0.260 nan 8.300 nan 0.000 0.505 194 A N -0.132 122.575 122.820 -0.188 0.000 1.855 194 A HA -0.238 4.081 4.320 -0.000 0.000 0.215 194 A C 2.157 179.747 177.584 0.011 0.000 1.191 194 A CA 1.816 53.691 52.037 -0.271 0.000 0.613 194 A CB -0.903 17.841 19.000 -0.427 0.000 0.829 194 A HN 0.407 nan 8.150 nan 0.000 0.442 195 E N -0.156 120.060 120.200 0.028 0.000 2.204 195 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 195 E C 1.908 178.540 176.600 0.054 0.000 0.990 195 E CA 0.801 57.234 56.400 0.054 0.000 0.821 195 E CB -0.209 29.513 29.700 0.035 0.000 0.750 195 E HN 0.542 nan 8.360 nan 0.000 0.477 196 A N 0.332 123.169 122.820 0.029 0.000 2.067 196 A HA 0.072 4.391 4.320 -0.000 0.000 0.219 196 A C 1.835 179.551 177.584 0.219 0.000 1.158 196 A CA 1.168 53.257 52.037 0.087 0.000 0.661 196 A CB -0.613 18.407 19.000 0.032 0.000 0.801 196 A HN 0.493 nan 8.150 nan 0.000 0.452 197 G N -1.742 107.163 108.800 0.175 0.000 2.149 197 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.235 197 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.235 197 G C -0.145 174.862 174.900 0.180 0.000 1.018 197 G CA 0.117 45.348 45.100 0.219 0.000 0.728 197 G HN 0.365 nan 8.290 nan 0.000 0.508 198 L N 0.763 121.958 121.223 -0.046 0.000 2.483 198 L HA 0.371 4.710 4.340 -0.000 0.000 0.276 198 L C -1.207 175.525 176.870 -0.230 0.000 1.213 198 L CA -0.996 53.549 54.840 -0.491 0.000 0.843 198 L CB -0.235 41.540 42.059 -0.473 0.000 1.107 198 L HN -0.019 nan 8.230 nan 0.000 0.487 199 P HA 0.051 nan 4.420 nan 0.000 0.266 199 P C -0.811 176.410 177.300 -0.132 0.000 1.193 199 P CA -0.196 62.843 63.100 -0.101 0.000 0.770 199 P CB 0.415 32.091 31.700 -0.040 0.000 0.836 200 A N 2.842 125.611 122.820 -0.085 0.000 2.546 200 A HA 0.398 4.717 4.320 -0.000 0.000 0.243 200 A C 1.588 179.066 177.584 -0.178 0.000 1.063 200 A CA 0.848 52.803 52.037 -0.136 0.000 0.757 200 A CB -1.311 17.620 19.000 -0.114 0.000 0.991 200 A HN 0.890 nan 8.150 nan 0.000 0.503 201 G N 1.061 109.721 108.800 -0.233 0.000 2.241 201 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 201 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 201 G C 0.928 175.678 174.900 -0.250 0.000 0.998 201 G CA 0.546 45.504 45.100 -0.237 0.000 0.621 201 G HN 1.220 nan 8.290 nan 0.000 0.519 202 V N -0.383 119.347 119.914 -0.306 0.000 2.453 202 V HA 0.315 4.434 4.120 -0.000 0.000 0.247 202 V C 1.047 176.951 176.094 -0.318 0.000 1.048 202 V CA 2.071 64.076 62.300 -0.491 0.000 1.049 202 V CB -0.217 31.040 31.823 -0.943 0.000 0.672 202 V HN 0.556 nan 8.190 nan 0.000 0.457 203 F N 1.448 121.207 119.950 -0.319 0.000 2.507 203 F HA 0.574 5.101 4.527 -0.000 0.000 0.328 203 F C -0.499 175.229 175.800 -0.119 0.000 1.136 203 F CA -0.811 57.050 58.000 -0.232 0.000 0.930 203 F CB 1.097 39.945 39.000 -0.254 0.000 1.166 203 F HN 0.012 nan 8.300 nan 0.000 0.436 204 N N 2.862 121.018 118.700 -0.908 0.000 2.329 204 N HA 0.424 5.164 4.740 -0.000 0.000 0.282 204 N C -1.406 173.692 175.510 -0.688 0.000 1.198 204 N CA -0.685 51.976 53.050 -0.648 0.000 0.790 204 N CB 2.346 40.604 38.487 -0.382 0.000 1.579 204 N HN 0.593 nan 8.380 nan 0.000 0.475 205 T N -1.852 112.465 114.554 -0.394 0.000 2.932 205 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 205 T C -0.198 174.378 174.700 -0.207 0.000 1.039 205 T CA -0.628 61.308 62.100 -0.273 0.000 1.024 205 T CB 1.171 69.970 68.868 -0.115 0.000 1.090 205 T HN 0.364 nan 8.240 nan 0.000 0.496 206 I N 1.894 122.333 120.570 -0.218 0.000 2.619 206 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 206 I C -0.264 175.763 176.117 -0.150 0.000 1.100 206 I CA -0.836 60.367 61.300 -0.161 0.000 1.043 206 I CB 2.684 40.596 38.000 -0.146 0.000 1.239 206 I HN 1.045 nan 8.210 nan 0.000 0.420 207 T N 1.276 115.776 114.554 -0.090 0.000 2.903 207 T HA 0.944 5.294 4.350 -0.000 0.000 0.299 207 T C -0.432 174.248 174.700 -0.033 0.000 1.093 207 T CA -0.844 61.217 62.100 -0.064 0.000 1.002 207 T CB 2.354 71.199 68.868 -0.038 0.000 1.127 207 T HN 1.155 nan 8.240 nan 0.000 0.488 208 G N 0.619 109.409 108.800 -0.017 0.000 2.347 208 G HA2 0.419 4.379 3.960 -0.000 0.000 0.303 208 G HA3 0.419 4.379 3.960 -0.000 0.000 0.303 208 G C -1.455 173.451 174.900 0.011 0.000 1.481 208 G CA -1.290 43.808 45.100 -0.004 0.000 0.914 208 G HN 0.793 nan 8.290 nan 0.000 0.638 209 R N 0.503 121.013 120.500 0.016 0.000 2.421 209 R HA 0.443 4.783 4.340 -0.000 0.000 0.305 209 R C 1.788 178.111 176.300 0.037 0.000 1.039 209 R CA 0.831 56.947 56.100 0.027 0.000 1.003 209 R CB 0.493 30.807 30.300 0.023 0.000 0.959 209 R HN 1.103 nan 8.270 nan 0.000 0.427 210 G N 1.870 110.701 108.800 0.051 0.000 2.516 210 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.221 210 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.221 210 G C 0.813 175.747 174.900 0.056 0.000 1.107 210 G CA 1.071 46.212 45.100 0.068 0.000 0.747 210 G HN 0.697 nan 8.290 nan 0.000 0.567 211 S N -1.183 114.543 115.700 0.043 0.000 2.577 211 S HA 0.286 4.756 4.470 -0.000 0.000 0.219 211 S C 1.318 175.936 174.600 0.029 0.000 0.962 211 S CA 0.305 58.525 58.200 0.033 0.000 0.921 211 S CB 0.400 63.615 63.200 0.026 0.000 0.789 211 S HN 0.536 nan 8.310 nan 0.000 0.497 212 E N 0.744 120.963 120.200 0.031 0.000 2.414 212 E HA 0.296 4.645 4.350 -0.000 0.000 0.208 212 E C 1.313 177.932 176.600 0.032 0.000 0.820 212 E CA 0.570 56.983 56.400 0.022 0.000 1.143 212 E CB 0.459 30.165 29.700 0.009 0.000 1.150 212 E HN 0.740 nan 8.360 nan 0.000 0.540 213 I N -3.948 116.653 120.570 0.053 0.000 4.442 213 I HA 0.425 4.595 4.170 -0.000 0.000 0.331 213 I C 1.728 177.926 176.117 0.136 0.000 1.364 213 I CA -0.117 61.240 61.300 0.096 0.000 1.207 213 I CB 0.510 38.549 38.000 0.064 0.000 1.298 213 I HN -0.064 nan 8.210 nan 0.000 0.463 214 G N 2.076 110.933 108.800 0.095 0.000 2.491 214 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 214 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 214 G C 1.040 175.993 174.900 0.088 0.000 1.180 214 G CA 1.773 46.926 45.100 0.088 0.000 0.774 214 G HN 0.362 nan 8.290 nan 0.000 0.562 215 D N -0.901 119.550 120.400 0.086 0.000 2.117 215 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 215 D C 1.958 178.322 176.300 0.106 0.000 0.982 215 D CA 0.584 54.626 54.000 0.070 0.000 0.828 215 D CB -0.419 40.416 40.800 0.058 0.000 0.967 215 D HN 0.381 nan 8.370 nan 0.000 0.464 216 Y N 1.883 122.216 120.300 0.056 0.000 2.165 216 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 216 Y C 2.162 178.166 175.900 0.173 0.000 1.155 216 Y CA 1.411 59.566 58.100 0.091 0.000 1.164 216 Y CB -0.265 38.240 38.460 0.076 0.000 0.978 216 Y HN 0.043 nan 8.280 nan 0.000 0.513 217 I N -3.154 117.551 120.570 0.225 0.000 2.439 217 I HA -0.100 4.069 4.170 -0.000 0.000 0.251 217 I C 1.701 177.930 176.117 0.187 0.000 1.139 217 I CA 1.144 62.602 61.300 0.262 0.000 1.438 217 I CB -0.804 37.342 38.000 0.243 0.000 1.085 217 I HN 0.005 nan 8.210 nan 0.000 0.427 218 V N 1.612 121.579 119.914 0.088 0.000 2.488 218 V HA -0.103 4.016 4.120 -0.000 0.000 0.246 218 V C 2.356 178.437 176.094 -0.022 0.000 1.046 218 V CA 1.669 63.985 62.300 0.025 0.000 1.053 218 V CB -0.607 31.210 31.823 -0.009 0.000 0.679 218 V HN 0.419 nan 8.190 nan 0.000 0.458 219 E N -1.398 118.776 120.200 -0.043 0.000 2.371 219 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 219 E C 0.887 177.413 176.600 -0.123 0.000 1.012 219 E CA -0.159 56.190 56.400 -0.086 0.000 0.860 219 E CB 0.004 29.650 29.700 -0.090 0.000 0.811 219 E HN 0.547 nan 8.360 nan 0.000 0.502 220 H N 1.755 120.684 119.070 -0.235 0.000 3.094 220 H HA -0.068 4.488 4.556 -0.000 0.000 0.320 220 H C 0.707 175.920 175.328 -0.192 0.000 1.000 220 H CA 0.541 56.443 56.048 -0.243 0.000 1.413 220 H CB 0.920 30.602 29.762 -0.134 0.000 1.405 220 H HN 0.100 nan 8.280 nan 0.000 0.586 221 Q N 3.555 123.296 119.800 -0.099 0.000 2.482 221 Q HA 0.123 4.463 4.340 -0.000 0.000 0.209 221 Q C 1.574 177.594 176.000 0.033 0.000 0.961 221 Q CA 0.815 56.596 55.803 -0.037 0.000 0.945 221 Q CB -0.015 28.674 28.738 -0.081 0.000 1.012 221 Q HN 0.532 nan 8.270 nan 0.000 0.515 222 A N 0.203 123.131 122.820 0.180 0.000 2.072 222 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 222 A C 0.652 178.098 177.584 -0.230 0.000 1.156 222 A CA 0.055 52.069 52.037 -0.039 0.000 0.701 222 A CB 0.091 19.019 19.000 -0.120 0.000 0.816 222 A HN 0.211 nan 8.150 nan 0.000 0.458 223 V N 1.635 121.359 119.914 -0.318 0.000 2.508 223 V HA 0.053 4.172 4.120 -0.000 0.000 0.281 223 V C 0.479 176.510 176.094 -0.106 0.000 1.041 223 V CA 0.257 62.382 62.300 -0.292 0.000 1.016 223 V CB 0.673 32.302 31.823 -0.324 0.000 0.984 223 V HN 0.576 nan 8.190 nan 0.000 0.478 224 N N 3.089 121.768 118.700 -0.035 0.000 2.282 224 N HA 0.275 5.015 4.740 -0.000 0.000 0.185 224 N C -0.570 175.033 175.510 0.155 0.000 1.099 224 N CA 0.135 53.210 53.050 0.042 0.000 0.878 224 N CB 0.567 39.087 38.487 0.054 0.000 0.993 224 N HN 0.584 nan 8.380 nan 0.000 0.481 225 F N 0.474 120.402 119.950 -0.037 0.000 2.654 225 F HA 0.426 4.953 4.527 -0.000 0.000 0.314 225 F C -2.133 173.673 175.800 0.011 0.000 1.116 225 F CA -1.217 56.782 58.000 -0.002 0.000 1.017 225 F CB 1.034 40.045 39.000 0.018 0.000 1.285 225 F HN -0.293 nan 8.300 nan 0.000 0.448 226 I N 4.665 125.246 120.570 0.018 0.000 2.362 226 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 226 I C -0.621 175.641 176.117 0.242 0.000 0.994 226 I CA -0.302 61.086 61.300 0.146 0.000 1.158 226 I CB 1.788 39.797 38.000 0.016 0.000 1.315 226 I HN 0.580 nan 8.210 nan 0.000 0.451 227 N N 5.986 124.944 118.700 0.430 0.000 2.476 227 N HA 0.514 5.253 4.740 -0.000 0.000 0.257 227 N C -1.478 174.254 175.510 0.371 0.000 0.970 227 N CA -0.441 52.874 53.050 0.442 0.000 0.938 227 N CB 0.987 39.721 38.487 0.412 0.000 1.144 227 N HN 0.453 nan 8.380 nan 0.000 0.500 228 F N 2.193 122.239 119.950 0.160 0.000 2.577 228 F HA 0.628 5.155 4.527 -0.000 0.000 0.318 228 F C -0.940 174.940 175.800 0.133 0.000 1.065 228 F CA -0.398 57.683 58.000 0.135 0.000 0.929 228 F CB 2.054 41.114 39.000 0.099 0.000 1.237 228 F HN 0.204 nan 8.300 nan 0.000 0.468 229 S N 2.185 117.313 115.700 -0.953 0.000 2.575 229 S HA 0.863 5.333 4.470 -0.000 0.000 0.278 229 S C -0.442 173.432 174.600 -1.209 0.000 1.139 229 S CA -0.133 57.651 58.200 -0.693 0.000 0.954 229 S CB 1.439 64.486 63.200 -0.254 0.000 1.054 229 S HN 1.287 nan 8.310 nan 0.000 0.483 230 G N 1.516 109.942 108.800 -0.624 0.000 2.344 230 G HA2 0.356 4.315 3.960 -0.000 0.000 0.282 230 G HA3 0.356 4.315 3.960 -0.000 0.000 0.282 230 G C -0.704 174.263 174.900 0.112 0.000 1.281 230 G CA -0.172 44.787 45.100 -0.234 0.000 0.877 230 G HN 1.104 nan 8.290 nan 0.000 0.494 231 S N -0.612 115.200 115.700 0.187 0.000 2.579 231 S HA 0.406 4.876 4.470 -0.000 0.000 0.275 231 S C 1.384 176.110 174.600 0.209 0.000 1.345 231 S CA 1.099 59.375 58.200 0.128 0.000 1.031 231 S CB 1.280 64.518 63.200 0.064 0.000 0.892 231 S HN 0.901 nan 8.310 nan 0.000 0.529 232 T N 2.867 117.519 114.554 0.163 0.000 2.746 232 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 232 T C 2.114 176.870 174.700 0.093 0.000 1.039 232 T CA 1.652 63.849 62.100 0.160 0.000 1.142 232 T CB -1.127 67.860 68.868 0.197 0.000 0.866 232 T HN 0.877 nan 8.240 nan 0.000 0.444 233 G N 2.044 110.887 108.800 0.072 0.000 2.476 233 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 233 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 233 G C 1.404 176.306 174.900 0.004 0.000 1.164 233 G CA 0.706 45.823 45.100 0.029 0.000 0.768 233 G HN 0.405 nan 8.290 nan 0.000 0.560 234 I N 1.761 122.344 120.570 0.021 0.000 2.353 234 I HA -0.015 4.154 4.170 -0.000 0.000 0.248 234 I C 3.043 179.019 176.117 -0.234 0.000 1.119 234 I CA 1.082 62.341 61.300 -0.068 0.000 1.417 234 I CB -1.646 36.369 38.000 0.025 0.000 1.078 234 I HN 0.226 nan 8.210 nan 0.000 0.421 235 G N 0.865 109.585 108.800 -0.133 0.000 2.446 235 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 235 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 235 G C 1.538 176.361 174.900 -0.129 0.000 1.168 235 G CA 0.397 45.397 45.100 -0.168 0.000 0.771 235 G HN 0.337 nan 8.290 nan 0.000 0.551 236 E N 0.192 120.354 120.200 -0.063 0.000 2.070 236 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 236 E C 2.503 179.053 176.600 -0.082 0.000 1.004 236 E CA 0.881 57.247 56.400 -0.056 0.000 0.805 236 E CB -0.255 29.424 29.700 -0.035 0.000 0.744 236 E HN 0.413 nan 8.360 nan 0.000 0.451 237 R N 0.518 120.960 120.500 -0.097 0.000 2.080 237 R HA -0.116 4.223 4.340 -0.000 0.000 0.236 237 R C 2.577 178.802 176.300 -0.124 0.000 1.137 237 R CA 1.315 57.357 56.100 -0.097 0.000 0.943 237 R CB -0.293 29.952 30.300 -0.091 0.000 0.846 237 R HN 0.135 nan 8.270 nan 0.000 0.431 238 I N -0.062 120.391 120.570 -0.195 0.000 2.264 238 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 238 I C 2.429 178.458 176.117 -0.147 0.000 1.111 238 I CA 1.358 62.534 61.300 -0.207 0.000 1.382 238 I CB -0.699 37.085 38.000 -0.360 0.000 1.060 238 I HN 0.437 nan 8.210 nan 0.000 0.418 239 G N 1.226 109.948 108.800 -0.129 0.000 2.476 239 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 239 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 239 G C 1.745 176.595 174.900 -0.083 0.000 1.164 239 G CA 0.801 45.844 45.100 -0.096 0.000 0.768 239 G HN 0.348 nan 8.290 nan 0.000 0.560 240 K N -0.255 120.100 120.400 -0.075 0.000 2.001 240 K HA 0.100 4.419 4.320 -0.000 0.000 0.208 240 K C 2.676 179.238 176.600 -0.063 0.000 1.048 240 K CA 1.242 57.492 56.287 -0.062 0.000 0.932 240 K CB -0.268 32.200 32.500 -0.053 0.000 0.715 240 K HN 0.250 nan 8.250 nan 0.000 0.437 241 M N 0.651 120.209 119.600 -0.069 0.000 2.346 241 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 241 M C 2.274 178.531 176.300 -0.071 0.000 1.064 241 M CA 1.238 56.499 55.300 -0.065 0.000 1.083 241 M CB -0.374 32.188 32.600 -0.063 0.000 1.399 241 M HN 0.213 nan 8.290 nan 0.000 0.435 242 A N 0.408 123.178 122.820 -0.083 0.000 2.015 242 A HA 0.218 4.538 4.320 -0.000 0.000 0.219 242 A C 1.808 179.345 177.584 -0.079 0.000 1.163 242 A CA 1.437 53.420 52.037 -0.091 0.000 0.646 242 A CB -0.972 17.959 19.000 -0.116 0.000 0.806 242 A HN 0.605 nan 8.150 nan 0.000 0.448 243 G N 0.028 108.787 108.800 -0.068 0.000 2.574 243 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.301 243 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.301 243 G C 0.955 175.821 174.900 -0.057 0.000 1.166 243 G CA 1.149 46.215 45.100 -0.057 0.000 0.971 243 G HN 1.179 nan 8.290 nan 0.000 0.542 244 M N 0.042 119.611 119.600 -0.052 0.000 2.371 244 M HA 0.491 4.971 4.480 -0.000 0.000 0.246 244 M C 0.935 177.203 176.300 -0.054 0.000 1.103 244 M CA -0.078 55.194 55.300 -0.047 0.000 1.010 244 M CB 0.346 32.926 32.600 -0.034 0.000 1.457 244 M HN 0.291 nan 8.290 nan 0.000 0.486 245 R N 3.037 123.497 120.500 -0.068 0.000 2.594 245 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 245 R C -2.230 173.984 176.300 -0.143 0.000 1.074 245 R CA -1.403 54.650 56.100 -0.079 0.000 1.105 245 R CB -0.065 30.188 30.300 -0.078 0.000 1.008 245 R HN 0.121 nan 8.270 nan 0.000 0.472 246 P HA 0.121 nan 4.420 nan 0.000 0.275 246 P C -0.601 176.193 177.300 -0.842 0.000 1.227 246 P CA 0.118 63.014 63.100 -0.339 0.000 0.781 246 P CB 0.671 32.301 31.700 -0.117 0.000 0.906 247 I N -1.445 118.680 120.570 -0.742 0.000 3.264 247 I HA 0.656 4.826 4.170 -0.000 0.000 0.315 247 I C -0.910 174.966 176.117 -0.402 0.000 1.154 247 I CA -1.679 59.189 61.300 -0.720 0.000 0.962 247 I CB 2.535 40.356 38.000 -0.299 0.000 1.265 247 I HN 0.121 nan 8.210 nan 0.000 0.463 248 M N 3.632 123.173 119.600 -0.098 0.000 2.238 248 M HA 0.532 5.012 4.480 -0.000 0.000 0.278 248 M C -1.790 174.623 176.300 0.190 0.000 1.040 248 M CA -0.300 55.085 55.300 0.141 0.000 0.969 248 M CB 2.544 35.355 32.600 0.351 0.000 1.694 248 M HN 0.511 nan 8.290 nan 0.000 0.472 249 L N 2.912 124.236 121.223 0.168 0.000 2.386 249 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 249 L C -0.456 176.528 176.870 0.189 0.000 0.993 249 L CA -0.695 54.288 54.840 0.239 0.000 0.819 249 L CB 2.308 44.487 42.059 0.200 0.000 1.294 249 L HN 0.632 nan 8.230 nan 0.000 0.414 250 E N 4.766 125.087 120.200 0.202 0.000 2.207 250 E HA 0.523 4.873 4.350 -0.000 0.000 0.250 250 E C -0.909 175.776 176.600 0.141 0.000 0.890 250 E CA -0.337 56.160 56.400 0.161 0.000 0.749 250 E CB 2.036 31.853 29.700 0.195 0.000 1.193 250 E HN 0.446 nan 8.360 nan 0.000 0.423 251 L N 0.386 121.695 121.223 0.142 0.000 2.664 251 L HA 0.596 4.936 4.340 -0.000 0.000 0.253 251 L C 1.130 178.056 176.870 0.094 0.000 1.293 251 L CA -1.287 53.643 54.840 0.149 0.000 1.280 251 L CB 0.143 42.316 42.059 0.190 0.000 1.993 251 L HN 0.461 nan 8.230 nan 0.000 0.577 252 G N -1.074 107.777 108.800 0.086 0.000 2.559 252 G HA2 0.419 4.379 3.960 -0.000 0.000 0.235 252 G HA3 0.419 4.379 3.960 -0.000 0.000 0.235 252 G C -0.289 174.434 174.900 -0.294 0.000 1.266 252 G CA 0.360 45.387 45.100 -0.123 0.000 0.847 252 G HN 0.769 nan 8.290 nan 0.000 0.583 253 G N -0.788 107.726 108.800 -0.477 0.000 2.619 253 G HA2 0.552 4.512 3.960 -0.000 0.000 0.296 253 G HA3 0.552 4.512 3.960 -0.000 0.000 0.296 253 G C -0.784 173.877 174.900 -0.398 0.000 1.334 253 G CA -0.726 44.172 45.100 -0.336 0.000 0.934 253 G HN 0.643 nan 8.290 nan 0.000 0.476 254 K N 0.962 121.287 120.400 -0.125 0.000 3.481 254 K HA 0.230 4.550 4.320 -0.000 0.000 0.166 254 K C -0.866 175.776 176.600 0.069 0.000 1.032 254 K CA -0.491 55.805 56.287 0.014 0.000 0.776 254 K CB -0.144 32.482 32.500 0.210 0.000 0.797 254 K HN 0.405 nan 8.250 nan 0.000 0.516 255 D N 1.319 121.744 120.400 0.042 0.000 2.531 255 D HA -0.039 4.601 4.640 -0.000 0.000 0.239 255 D C -0.040 176.286 176.300 0.044 0.000 1.144 255 D CA 0.710 54.740 54.000 0.050 0.000 0.869 255 D CB 0.840 41.668 40.800 0.046 0.000 1.160 255 D HN 0.453 nan 8.370 nan 0.000 0.484 256 S N 0.473 116.202 115.700 0.047 0.000 2.541 256 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 256 S C -0.298 174.336 174.600 0.056 0.000 1.196 256 S CA -1.076 57.148 58.200 0.039 0.000 1.062 256 S CB 1.974 65.193 63.200 0.033 0.000 1.009 256 S HN 0.438 nan 8.310 nan 0.000 0.502 257 A N 3.740 126.610 122.820 0.084 0.000 2.316 257 A HA 0.601 4.921 4.320 -0.000 0.000 0.324 257 A C -0.170 177.513 177.584 0.164 0.000 1.375 257 A CA -0.809 51.332 52.037 0.173 0.000 0.882 257 A CB -0.190 18.969 19.000 0.264 0.000 1.152 257 A HN 0.893 nan 8.150 nan 0.000 0.512 258 I N 2.982 123.629 120.570 0.128 0.000 2.352 258 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 258 I C -0.532 175.694 176.117 0.182 0.000 1.036 258 I CA -0.269 61.093 61.300 0.103 0.000 1.336 258 I CB 1.426 39.450 38.000 0.040 0.000 1.407 258 I HN 0.276 nan 8.210 nan 0.000 0.497 259 V N 7.763 127.768 119.914 0.151 0.000 2.350 259 V HA 0.373 4.493 4.120 -0.000 0.000 0.285 259 V C 0.361 176.513 176.094 0.097 0.000 1.014 259 V CA -0.556 61.841 62.300 0.161 0.000 0.831 259 V CB 1.288 33.164 31.823 0.087 0.000 1.000 259 V HN 0.521 nan 8.190 nan 0.000 0.433 260 L N 2.905 124.189 121.223 0.102 0.000 2.469 260 L HA 0.439 4.778 4.340 -0.000 0.000 0.253 260 L C 1.547 178.454 176.870 0.061 0.000 1.143 260 L CA -0.448 54.434 54.840 0.069 0.000 0.804 260 L CB 0.852 42.950 42.059 0.063 0.000 1.214 260 L HN 0.610 nan 8.230 nan 0.000 0.476 261 E N 0.306 120.535 120.200 0.048 0.000 2.268 261 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 261 E C 0.428 177.054 176.600 0.044 0.000 0.995 261 E CA 1.010 57.434 56.400 0.040 0.000 0.836 261 E CB 0.052 29.771 29.700 0.033 0.000 0.763 261 E HN 0.599 nan 8.360 nan 0.000 0.491 262 D N 0.093 120.526 120.400 0.055 0.000 2.358 262 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 262 D C 0.139 176.485 176.300 0.076 0.000 1.123 262 D CA -0.186 53.850 54.000 0.060 0.000 0.833 262 D CB -0.006 40.831 40.800 0.062 0.000 0.946 262 D HN -0.035 nan 8.370 nan 0.000 0.505 263 A N 0.599 123.469 122.820 0.082 0.000 2.351 263 A HA 0.202 4.521 4.320 -0.000 0.000 0.257 263 A C 0.196 177.826 177.584 0.076 0.000 1.087 263 A CA -0.482 51.620 52.037 0.108 0.000 0.798 263 A CB 0.474 19.551 19.000 0.128 0.000 1.033 263 A HN 0.125 nan 8.150 nan 0.000 0.488 264 D N 2.542 122.997 120.400 0.091 0.000 2.383 264 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 264 D C 1.049 177.357 176.300 0.014 0.000 1.263 264 D CA -0.034 54.002 54.000 0.059 0.000 0.936 264 D CB 0.106 40.955 40.800 0.082 0.000 1.053 264 D HN 0.472 nan 8.370 nan 0.000 0.507 265 L N 2.611 123.830 121.223 -0.007 0.000 2.127 265 L HA -0.187 4.152 4.340 -0.000 0.000 0.211 265 L C 2.185 179.015 176.870 -0.066 0.000 1.089 265 L CA 0.987 55.798 54.840 -0.048 0.000 0.757 265 L CB -0.284 41.757 42.059 -0.030 0.000 0.899 265 L HN 0.369 nan 8.230 nan 0.000 0.434 266 E N 0.927 121.107 120.200 -0.033 0.000 2.072 266 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 266 E C 2.126 178.702 176.600 -0.040 0.000 0.985 266 E CA 1.156 57.537 56.400 -0.031 0.000 0.801 266 E CB -0.267 29.428 29.700 -0.009 0.000 0.750 266 E HN 0.425 nan 8.360 nan 0.000 0.452 267 L N -0.118 121.093 121.223 -0.020 0.000 2.141 267 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 267 L C 1.868 178.684 176.870 -0.090 0.000 1.094 267 L CA 1.730 56.573 54.840 0.004 0.000 0.763 267 L CB -0.358 41.749 42.059 0.080 0.000 0.908 267 L HN 0.174 nan 8.230 nan 0.000 0.437 268 T N -0.055 114.342 114.554 -0.261 0.000 2.770 268 T HA -0.063 4.286 4.350 -0.000 0.000 0.263 268 T C 1.954 176.362 174.700 -0.486 0.000 1.039 268 T CA 1.119 62.764 62.100 -0.759 0.000 1.142 268 T CB -0.351 68.072 68.868 -0.742 0.000 0.868 268 T HN 0.529 nan 8.240 nan 0.000 0.435 269 A N 2.230 124.902 122.820 -0.247 0.000 1.877 269 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 269 A C 2.293 179.831 177.584 -0.078 0.000 1.186 269 A CA 1.470 53.426 52.037 -0.135 0.000 0.620 269 A CB -0.428 18.524 19.000 -0.081 0.000 0.822 269 A HN 0.408 nan 8.150 nan 0.000 0.443 270 K N -0.350 120.015 120.400 -0.058 0.000 2.026 270 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 270 K C 1.823 178.430 176.600 0.011 0.000 1.048 270 K CA 1.300 57.580 56.287 -0.011 0.000 0.929 270 K CB -0.390 32.111 32.500 0.001 0.000 0.713 270 K HN 0.446 nan 8.250 nan 0.000 0.439 271 N N 1.276 119.979 118.700 0.005 0.000 2.104 271 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 271 N C 2.009 177.561 175.510 0.071 0.000 1.024 271 N CA 1.146 54.244 53.050 0.079 0.000 0.853 271 N CB -0.168 38.456 38.487 0.228 0.000 1.008 271 N HN 0.171 nan 8.380 nan 0.000 0.424 272 I N 1.234 121.800 120.570 -0.006 0.000 2.226 272 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 272 I C 2.165 178.328 176.117 0.077 0.000 1.100 272 I CA 0.648 61.960 61.300 0.020 0.000 1.374 272 I CB -0.151 37.822 38.000 -0.046 0.000 1.057 272 I HN 0.075 nan 8.210 nan 0.000 0.413 273 I N 1.164 121.800 120.570 0.110 0.000 2.127 273 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 273 I C 2.880 179.135 176.117 0.231 0.000 1.075 273 I CA 1.986 63.426 61.300 0.233 0.000 1.334 273 I CB -1.435 36.639 38.000 0.122 0.000 1.040 273 I HN 0.201 nan 8.210 nan 0.000 0.405 274 A N 0.642 123.536 122.820 0.124 0.000 1.933 274 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 274 A C 2.465 180.096 177.584 0.078 0.000 1.175 274 A CA 1.971 54.067 52.037 0.097 0.000 0.628 274 A CB -1.268 17.768 19.000 0.061 0.000 0.814 274 A HN 0.472 nan 8.150 nan 0.000 0.444 275 G N -1.013 107.821 108.800 0.056 0.000 2.408 275 G HA2 0.143 4.102 3.960 -0.000 0.000 0.215 275 G HA3 0.143 4.102 3.960 -0.000 0.000 0.215 275 G C 1.684 176.563 174.900 -0.035 0.000 1.156 275 G CA 1.168 46.279 45.100 0.017 0.000 0.793 275 G HN 0.740 nan 8.290 nan 0.000 0.535 276 A N 0.316 123.083 122.820 -0.089 0.000 1.897 276 A HA 0.305 4.625 4.320 -0.000 0.000 0.215 276 A C 1.824 179.117 177.584 -0.485 0.000 1.181 276 A CA 0.800 52.637 52.037 -0.334 0.000 0.620 276 A CB -0.318 18.367 19.000 -0.524 0.000 0.821 276 A HN 0.303 nan 8.150 nan 0.000 0.443 277 F N 0.476 120.429 119.950 0.006 0.000 2.693 277 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 277 F C 1.580 177.392 175.800 0.020 0.000 1.097 277 F CA -0.263 57.740 58.000 0.005 0.000 1.330 277 F CB -0.081 38.921 39.000 0.003 0.000 1.067 277 F HN 0.196 nan 8.300 nan 0.000 0.565 278 G N -0.813 108.066 108.800 0.132 0.000 2.340 278 G HA2 0.016 3.976 3.960 -0.000 0.000 0.245 278 G HA3 0.016 3.976 3.960 -0.000 0.000 0.245 278 G C -0.088 174.917 174.900 0.175 0.000 1.294 278 G CA -0.028 45.151 45.100 0.133 0.000 0.896 278 G HN 0.400 nan 8.290 nan 0.000 0.522 279 Y N 1.764 122.067 120.300 0.006 0.000 3.491 279 Y HA -0.330 4.219 4.550 -0.000 0.000 0.215 279 Y C 1.364 177.244 175.900 -0.034 0.000 1.219 279 Y CA 0.656 58.738 58.100 -0.030 0.000 1.485 279 Y CB -1.893 36.522 38.460 -0.076 0.000 1.450 279 Y HN 1.124 nan 8.280 nan 0.000 0.603 280 S N -1.851 113.917 115.700 0.114 0.000 3.521 280 S HA -0.137 4.333 4.470 -0.000 0.000 0.328 280 S C 1.559 176.112 174.600 -0.078 0.000 1.165 280 S CA 1.536 59.761 58.200 0.043 0.000 0.941 280 S CB -1.678 61.524 63.200 0.004 0.000 0.951 280 S HN 2.351 nan 8.310 nan 0.000 0.539 281 G N 0.093 108.819 108.800 -0.123 0.000 2.162 281 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 281 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 281 G C 0.010 174.611 174.900 -0.498 0.000 0.976 281 G CA 0.571 45.528 45.100 -0.238 0.000 0.655 281 G HN 0.667 nan 8.290 nan 0.000 0.533 282 Q N 0.169 119.567 119.800 -0.670 0.000 2.642 282 Q HA 0.267 4.606 4.340 -0.000 0.000 0.319 282 Q C 0.847 176.219 176.000 -1.046 0.000 1.030 282 Q CA 0.093 55.114 55.803 -1.302 0.000 0.943 282 Q CB 0.147 28.230 28.738 -1.091 0.000 1.323 282 Q HN 0.484 nan 8.270 nan 0.000 0.419 283 R N -1.106 118.984 120.500 -0.683 0.000 2.740 283 R HA 0.299 4.639 4.340 -0.000 0.000 0.282 283 R C 0.279 176.582 176.300 0.006 0.000 0.969 283 R CA -0.582 55.432 56.100 -0.143 0.000 0.918 283 R CB 1.369 31.678 30.300 0.015 0.000 1.175 283 R HN 0.280 nan 8.270 nan 0.000 0.464 284 C N -0.274 119.132 119.300 0.176 0.000 2.543 284 C HA -0.021 4.439 4.460 -0.000 0.000 0.281 284 C C 1.608 176.676 174.990 0.130 0.000 1.276 284 C CA 0.421 59.575 59.018 0.225 0.000 1.700 284 C CB -0.403 27.452 27.740 0.192 0.000 2.093 284 C HN 0.717 nan 8.230 nan 0.000 0.488 285 T N 1.334 115.950 114.554 0.104 0.000 2.997 285 T HA 0.592 4.942 4.350 -0.000 0.000 0.311 285 T C -0.508 174.218 174.700 0.043 0.000 1.079 285 T CA 0.363 62.529 62.100 0.110 0.000 0.982 285 T CB -0.613 68.362 68.868 0.179 0.000 1.032 285 T HN 0.620 nan 8.240 nan 0.000 0.581 286 A N 4.184 127.023 122.820 0.030 0.000 2.589 286 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 286 A C -0.603 176.977 177.584 -0.007 0.000 1.062 286 A CA -0.763 51.272 52.037 -0.003 0.000 0.686 286 A CB 1.326 20.306 19.000 -0.035 0.000 1.282 286 A HN 0.565 nan 8.150 nan 0.000 0.404 287 V N 2.715 122.621 119.914 -0.012 0.000 2.458 287 V HA 0.071 4.191 4.120 -0.000 0.000 0.287 287 V C 0.901 176.963 176.094 -0.053 0.000 1.009 287 V CA 0.936 63.232 62.300 -0.005 0.000 1.091 287 V CB 0.248 32.083 31.823 0.019 0.000 0.960 287 V HN 0.895 nan 8.190 nan 0.000 0.476 288 K N 4.868 125.250 120.400 -0.031 0.000 2.438 288 K HA 0.268 4.587 4.320 -0.000 0.000 0.206 288 K C 0.238 176.815 176.600 -0.039 0.000 1.081 288 K CA -0.210 56.051 56.287 -0.044 0.000 1.053 288 K CB 0.749 33.243 32.500 -0.010 0.000 0.908 288 K HN 0.815 nan 8.250 nan 0.000 0.556 289 R N -0.714 119.768 120.500 -0.030 0.000 2.563 289 R HA 0.313 4.653 4.340 -0.000 0.000 0.262 289 R C -1.384 174.904 176.300 -0.020 0.000 1.128 289 R CA -0.748 55.325 56.100 -0.045 0.000 0.969 289 R CB 0.960 31.209 30.300 -0.085 0.000 1.251 289 R HN -0.241 nan 8.270 nan 0.000 0.442 290 V N 4.407 124.310 119.914 -0.019 0.000 2.370 290 V HA 0.380 4.499 4.120 -0.000 0.000 0.283 290 V C -0.039 176.052 176.094 -0.006 0.000 1.023 290 V CA -0.695 61.608 62.300 0.005 0.000 0.857 290 V CB 1.448 33.274 31.823 0.006 0.000 0.985 290 V HN 0.595 nan 8.190 nan 0.000 0.443 291 L N 6.091 127.321 121.223 0.012 0.000 2.335 291 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 291 L C -0.395 176.490 176.870 0.025 0.000 1.037 291 L CA -0.354 54.489 54.840 0.005 0.000 0.895 291 L CB 1.398 43.459 42.059 0.004 0.000 1.266 291 L HN 0.468 nan 8.230 nan 0.000 0.439 292 V N 4.506 124.431 119.914 0.017 0.000 2.483 292 V HA 0.440 4.559 4.120 -0.000 0.000 0.295 292 V C 0.497 176.602 176.094 0.019 0.000 1.035 292 V CA -0.651 61.662 62.300 0.022 0.000 0.896 292 V CB 1.864 33.693 31.823 0.011 0.000 0.986 292 V HN 0.555 nan 8.190 nan 0.000 0.447 293 M N 4.117 123.731 119.600 0.025 0.000 2.260 293 M HA 0.070 4.549 4.480 -0.000 0.000 0.348 293 M C 1.309 177.619 176.300 0.017 0.000 1.342 293 M CA 0.505 55.818 55.300 0.022 0.000 1.040 293 M CB 0.257 32.873 32.600 0.026 0.000 1.810 293 M HN 0.978 nan 8.290 nan 0.000 0.453 294 E N 2.928 123.137 120.200 0.014 0.000 2.086 294 E HA -0.215 4.134 4.350 -0.000 0.000 0.200 294 E C 1.654 178.261 176.600 0.012 0.000 1.012 294 E CA 2.675 59.083 56.400 0.012 0.000 0.812 294 E CB -0.078 29.629 29.700 0.012 0.000 0.743 294 E HN 0.768 nan 8.360 nan 0.000 0.453 295 S N -0.736 114.972 115.700 0.013 0.000 2.462 295 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 295 S C 1.756 176.362 174.600 0.011 0.000 1.003 295 S CA 1.342 59.550 58.200 0.012 0.000 0.970 295 S CB -0.515 62.694 63.200 0.014 0.000 0.762 295 S HN 0.412 nan 8.310 nan 0.000 0.510 296 V N -3.186 116.734 119.914 0.011 0.000 3.477 296 V HA 0.731 4.850 4.120 -0.000 0.000 0.297 296 V C 2.068 178.163 176.094 0.002 0.000 1.433 296 V CA 0.044 62.349 62.300 0.007 0.000 1.052 296 V CB -0.612 31.218 31.823 0.010 0.000 0.895 296 V HN 0.397 nan 8.190 nan 0.000 0.438 297 A N 1.282 124.104 122.820 0.004 0.000 1.877 297 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 297 A C 1.829 179.413 177.584 0.000 0.000 1.186 297 A CA 2.349 54.388 52.037 0.002 0.000 0.620 297 A CB -0.700 18.303 19.000 0.006 0.000 0.822 297 A HN 0.531 nan 8.150 nan 0.000 0.443 298 D N -0.643 119.758 120.400 0.002 0.000 2.104 298 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 298 D C 1.892 178.190 176.300 -0.004 0.000 0.994 298 D CA 1.609 55.610 54.000 0.001 0.000 0.830 298 D CB -0.414 40.387 40.800 0.002 0.000 0.959 298 D HN 0.729 nan 8.370 nan 0.000 0.452 299 E N -0.222 119.976 120.200 -0.005 0.000 2.051 299 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 299 E C 2.075 178.666 176.600 -0.016 0.000 0.991 299 E CA 0.503 56.898 56.400 -0.009 0.000 0.799 299 E CB -0.089 29.608 29.700 -0.006 0.000 0.748 299 E HN 0.095 nan 8.360 nan 0.000 0.449 300 L N 0.309 121.521 121.223 -0.019 0.000 2.017 300 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 300 L C 2.245 179.099 176.870 -0.026 0.000 1.073 300 L CA 1.351 56.171 54.840 -0.033 0.000 0.745 300 L CB -0.430 41.605 42.059 -0.039 0.000 0.894 300 L HN 0.048 nan 8.230 nan 0.000 0.432 301 V N -0.183 119.723 119.914 -0.013 0.000 2.343 301 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 301 V C 2.657 178.745 176.094 -0.010 0.000 1.051 301 V CA 1.747 64.044 62.300 -0.005 0.000 1.036 301 V CB -0.651 31.174 31.823 0.003 0.000 0.654 301 V HN 0.552 nan 8.190 nan 0.000 0.451 302 E N 0.784 120.976 120.200 -0.012 0.000 2.110 302 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 302 E C 2.147 178.735 176.600 -0.021 0.000 0.988 302 E CA 1.610 58.001 56.400 -0.016 0.000 0.804 302 E CB -0.250 29.442 29.700 -0.013 0.000 0.745 302 E HN 0.530 nan 8.360 nan 0.000 0.458 303 K N -0.132 120.254 120.400 -0.023 0.000 2.025 303 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 303 K C 2.301 178.885 176.600 -0.028 0.000 1.049 303 K CA 1.548 57.819 56.287 -0.027 0.000 0.933 303 K CB -0.254 32.226 32.500 -0.032 0.000 0.714 303 K HN 0.215 nan 8.250 nan 0.000 0.438 304 I N 0.721 121.278 120.570 -0.022 0.000 2.286 304 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 304 I C 2.681 178.786 176.117 -0.021 0.000 1.115 304 I CA 1.033 62.329 61.300 -0.008 0.000 1.392 304 I CB -0.279 37.732 38.000 0.019 0.000 1.065 304 I HN 0.193 nan 8.210 nan 0.000 0.418 305 R N 1.311 121.795 120.500 -0.026 0.000 2.080 305 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 305 R C 2.171 178.433 176.300 -0.062 0.000 1.137 305 R CA 2.009 58.082 56.100 -0.044 0.000 0.943 305 R CB -0.162 30.116 30.300 -0.037 0.000 0.846 305 R HN 0.413 nan 8.270 nan 0.000 0.431 306 E N 0.195 120.365 120.200 -0.050 0.000 2.085 306 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 306 E C 2.051 178.612 176.600 -0.065 0.000 0.994 306 E CA 1.448 57.816 56.400 -0.053 0.000 0.801 306 E CB -0.007 29.670 29.700 -0.039 0.000 0.743 306 E HN 0.375 nan 8.360 nan 0.000 0.453 307 K N 0.525 120.888 120.400 -0.062 0.000 2.147 307 K HA -0.102 4.217 4.320 -0.000 0.000 0.205 307 K C 2.143 178.667 176.600 -0.125 0.000 1.049 307 K CA 0.934 57.179 56.287 -0.070 0.000 0.936 307 K CB -0.012 32.462 32.500 -0.045 0.000 0.722 307 K HN -0.003 nan 8.250 nan 0.000 0.446 308 V N 1.783 121.595 119.914 -0.170 0.000 2.515 308 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 308 V C 2.078 178.030 176.094 -0.236 0.000 1.058 308 V CA 1.393 63.507 62.300 -0.310 0.000 1.064 308 V CB -0.375 31.246 31.823 -0.338 0.000 0.675 308 V HN 0.288 nan 8.190 nan 0.000 0.461 309 L N 0.135 121.266 121.223 -0.152 0.000 2.275 309 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 309 L C 2.437 179.248 176.870 -0.099 0.000 1.119 309 L CA 1.263 56.034 54.840 -0.115 0.000 0.790 309 L CB -0.560 41.449 42.059 -0.083 0.000 0.919 309 L HN 0.368 nan 8.230 nan 0.000 0.443 310 A N -0.464 122.299 122.820 -0.096 0.000 2.218 310 A HA 0.168 4.488 4.320 -0.000 0.000 0.209 310 A C 1.060 178.597 177.584 -0.078 0.000 1.168 310 A CA -0.123 51.871 52.037 -0.073 0.000 0.804 310 A CB -0.224 18.742 19.000 -0.057 0.000 0.834 310 A HN 0.220 nan 8.150 nan 0.000 0.482 311 L N 1.840 122.994 121.223 -0.116 0.000 2.453 311 L HA 0.151 4.490 4.340 -0.000 0.000 0.272 311 L C 0.901 177.726 176.870 -0.075 0.000 1.182 311 L CA -0.224 54.550 54.840 -0.109 0.000 0.858 311 L CB 0.746 42.689 42.059 -0.193 0.000 1.120 311 L HN 0.372 nan 8.230 nan 0.000 0.474 312 T N 1.318 115.846 114.554 -0.042 0.000 2.869 312 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 312 T C -0.264 174.425 174.700 -0.017 0.000 0.987 312 T CA -0.617 61.467 62.100 -0.026 0.000 1.109 312 T CB 0.889 69.751 68.868 -0.010 0.000 0.932 312 T HN 0.326 nan 8.240 nan 0.000 0.518 313 I N 2.555 123.116 120.570 -0.015 0.000 2.406 313 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 313 I C 0.831 176.952 176.117 0.007 0.000 0.999 313 I CA -0.474 60.823 61.300 -0.004 0.000 1.124 313 I CB 1.475 39.467 38.000 -0.014 0.000 1.289 313 I HN 1.074 nan 8.210 nan 0.000 0.441 314 G N 4.876 113.688 108.800 0.020 0.000 2.441 314 G HA2 0.130 4.090 3.960 -0.000 0.000 0.225 314 G HA3 0.130 4.090 3.960 -0.000 0.000 0.225 314 G C -1.618 173.302 174.900 0.035 0.000 1.200 314 G CA -0.831 44.282 45.100 0.022 0.000 0.947 314 G HN 0.542 nan 8.290 nan 0.000 0.484 315 N N 1.998 120.718 118.700 0.033 0.000 2.509 315 N HA 0.402 5.142 4.740 -0.000 0.000 0.287 315 N C -1.497 174.043 175.510 0.050 0.000 1.121 315 N CA -1.520 51.555 53.050 0.041 0.000 0.977 315 N CB 2.449 40.955 38.487 0.031 0.000 1.167 315 N HN 0.210 nan 8.380 nan 0.000 0.476 316 P HA -0.255 nan 4.420 nan 0.000 0.218 316 P C 0.864 178.211 177.300 0.078 0.000 1.146 316 P CA 1.326 64.470 63.100 0.073 0.000 0.813 316 P CB 0.308 32.057 31.700 0.082 0.000 0.778 317 E N 0.303 120.539 120.200 0.060 0.000 2.097 317 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 317 E C 0.868 177.486 176.600 0.030 0.000 1.000 317 E CA 1.286 57.708 56.400 0.035 0.000 0.804 317 E CB -0.241 29.463 29.700 0.008 0.000 0.740 317 E HN 0.217 nan 8.360 nan 0.000 0.454 318 D N 0.500 120.918 120.400 0.031 0.000 2.325 318 D HA -0.021 4.618 4.640 -0.000 0.000 0.225 318 D C -0.408 175.914 176.300 0.037 0.000 1.096 318 D CA 0.262 54.277 54.000 0.025 0.000 0.844 318 D CB 0.184 40.993 40.800 0.016 0.000 0.925 318 D HN 0.182 nan 8.370 nan 0.000 0.513 319 D N 0.538 120.970 120.400 0.054 0.000 2.723 319 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 319 D C 0.242 176.564 176.300 0.036 0.000 1.138 319 D CA 0.655 54.684 54.000 0.049 0.000 0.676 319 D CB -1.315 39.515 40.800 0.051 0.000 1.069 319 D HN 0.297 nan 8.370 nan 0.000 0.430 320 A N 0.311 123.154 122.820 0.039 0.000 2.445 320 A HA 0.117 4.437 4.320 -0.000 0.000 0.242 320 A C 1.374 178.985 177.584 0.044 0.000 1.075 320 A CA 0.077 52.134 52.037 0.034 0.000 0.777 320 A CB 0.588 19.608 19.000 0.033 0.000 1.013 320 A HN -0.000 nan 8.150 nan 0.000 0.493 321 D N 0.266 120.687 120.400 0.036 0.000 2.092 321 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 321 D C 0.536 176.886 176.300 0.083 0.000 0.994 321 D CA 1.488 55.519 54.000 0.052 0.000 0.828 321 D CB -0.082 40.733 40.800 0.025 0.000 0.963 321 D HN 0.396 nan 8.370 nan 0.000 0.450 322 I N 1.689 122.297 120.570 0.064 0.000 2.328 322 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 322 I C 0.668 176.830 176.117 0.075 0.000 1.012 322 I CA -0.262 61.087 61.300 0.080 0.000 1.195 322 I CB 0.683 38.717 38.000 0.055 0.000 1.350 322 I HN -0.122 nan 8.210 nan 0.000 0.464 323 T N 4.442 119.056 114.554 0.101 0.000 2.937 323 T HA 0.665 5.014 4.350 -0.000 0.000 0.283 323 T C -2.755 171.994 174.700 0.081 0.000 1.012 323 T CA -2.280 59.878 62.100 0.097 0.000 0.997 323 T CB 1.581 70.532 68.868 0.139 0.000 1.136 323 T HN 0.159 nan 8.240 nan 0.000 0.551 324 P HA 0.255 nan 4.420 nan 0.000 0.269 324 P C -0.290 177.041 177.300 0.052 0.000 1.209 324 P CA -0.427 62.707 63.100 0.056 0.000 0.776 324 P CB 0.307 32.038 31.700 0.051 0.000 0.876 325 L N 2.878 124.120 121.223 0.032 0.000 2.464 325 L HA 0.080 4.420 4.340 -0.000 0.000 0.264 325 L C 2.048 178.917 176.870 -0.003 0.000 1.199 325 L CA -0.390 54.456 54.840 0.011 0.000 0.818 325 L CB 0.001 42.075 42.059 0.025 0.000 1.102 325 L HN 0.363 nan 8.230 nan 0.000 0.473 326 I N 0.684 121.226 120.570 -0.047 0.000 2.290 326 I HA -0.274 3.896 4.170 -0.000 0.000 0.253 326 I C 0.516 176.558 176.117 -0.125 0.000 1.112 326 I CA 1.754 62.967 61.300 -0.144 0.000 1.377 326 I CB -0.401 37.258 38.000 -0.567 0.000 1.060 326 I HN 0.931 nan 8.210 nan 0.000 0.428 327 D N -5.241 115.104 120.400 -0.091 0.000 2.738 327 D HA 0.137 4.777 4.640 -0.000 0.000 0.308 327 D C 0.563 176.849 176.300 -0.024 0.000 1.311 327 D CA 0.037 54.002 54.000 -0.058 0.000 0.799 327 D CB 0.130 40.880 40.800 -0.082 0.000 1.332 327 D HN -0.203 nan 8.370 nan 0.000 0.441 328 T N -0.348 114.197 114.554 -0.015 0.000 2.708 328 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 328 T C 1.498 176.210 174.700 0.020 0.000 1.037 328 T CA 1.679 63.781 62.100 0.003 0.000 1.146 328 T CB -0.286 68.580 68.868 -0.004 0.000 0.865 328 T HN 0.373 nan 8.240 nan 0.000 0.435 329 K N 1.073 121.480 120.400 0.011 0.000 2.032 329 K HA -0.037 4.282 4.320 -0.000 0.000 0.209 329 K C 2.778 179.421 176.600 0.071 0.000 1.048 329 K CA 1.390 57.697 56.287 0.033 0.000 0.927 329 K CB -0.224 32.278 32.500 0.004 0.000 0.712 329 K HN 0.140 nan 8.250 nan 0.000 0.441 330 S N 0.495 116.219 115.700 0.039 0.000 2.383 330 S HA -0.198 4.271 4.470 -0.000 0.000 0.229 330 S C 2.026 176.720 174.600 0.158 0.000 1.030 330 S CA 1.348 59.600 58.200 0.087 0.000 1.002 330 S CB -0.274 62.947 63.200 0.035 0.000 0.829 330 S HN 0.465 nan 8.310 nan 0.000 0.467 331 A N 1.857 124.737 122.820 0.100 0.000 1.897 331 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 331 A C 1.803 179.448 177.584 0.101 0.000 1.181 331 A CA 1.390 53.484 52.037 0.095 0.000 0.620 331 A CB -0.563 18.472 19.000 0.059 0.000 0.821 331 A HN 0.330 nan 8.150 nan 0.000 0.443 332 D N -1.283 119.175 120.400 0.096 0.000 2.104 332 D HA -0.188 4.451 4.640 -0.000 0.000 0.194 332 D C 1.666 178.031 176.300 0.109 0.000 0.994 332 D CA 1.673 55.725 54.000 0.086 0.000 0.830 332 D CB -0.563 40.283 40.800 0.077 0.000 0.959 332 D HN 0.632 nan 8.370 nan 0.000 0.452 333 Y N 1.555 121.877 120.300 0.036 0.000 2.128 333 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 333 Y C 2.215 178.149 175.900 0.058 0.000 1.154 333 Y CA 1.354 59.480 58.100 0.044 0.000 1.149 333 Y CB -0.207 38.280 38.460 0.046 0.000 0.976 333 Y HN -0.195 nan 8.280 nan 0.000 0.505 334 V N 0.713 120.669 119.914 0.070 0.000 2.343 334 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 334 V C 2.190 178.265 176.094 -0.031 0.000 1.051 334 V CA 2.259 64.561 62.300 0.004 0.000 1.036 334 V CB -0.631 31.264 31.823 0.121 0.000 0.654 334 V HN 0.435 nan 8.190 nan 0.000 0.451 335 E N 0.223 120.427 120.200 0.008 0.000 2.160 335 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 335 E C 2.301 178.886 176.600 -0.024 0.000 0.991 335 E CA 1.175 57.585 56.400 0.016 0.000 0.810 335 E CB -0.383 29.334 29.700 0.029 0.000 0.742 335 E HN 0.676 nan 8.360 nan 0.000 0.466 336 G N 1.179 109.929 108.800 -0.084 0.000 2.418 336 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.217 336 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.217 336 G C 1.574 176.387 174.900 -0.144 0.000 1.158 336 G CA 0.383 45.415 45.100 -0.113 0.000 0.771 336 G HN 0.109 nan 8.290 nan 0.000 0.545 337 L N 0.055 121.147 121.223 -0.219 0.000 2.083 337 L HA -0.003 4.336 4.340 -0.000 0.000 0.209 337 L C 2.851 179.642 176.870 -0.131 0.000 1.083 337 L CA 0.597 55.324 54.840 -0.187 0.000 0.752 337 L CB -0.353 41.585 42.059 -0.202 0.000 0.899 337 L HN 0.201 nan 8.230 nan 0.000 0.433 338 I N -0.013 120.534 120.570 -0.038 0.000 2.179 338 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 338 I C 2.257 178.377 176.117 0.006 0.000 1.088 338 I CA 1.135 62.480 61.300 0.074 0.000 1.357 338 I CB -0.446 37.685 38.000 0.217 0.000 1.051 338 I HN 0.358 nan 8.210 nan 0.000 0.409 339 N N 0.796 119.496 118.700 -0.000 0.000 2.069 339 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 339 N C 1.538 177.019 175.510 -0.048 0.000 1.031 339 N CA 1.923 54.970 53.050 -0.004 0.000 0.852 339 N CB -0.659 37.825 38.487 -0.005 0.000 1.018 339 N HN 0.434 nan 8.380 nan 0.000 0.423 340 D N 0.342 120.694 120.400 -0.081 0.000 2.117 340 D HA -0.050 4.589 4.640 -0.000 0.000 0.197 340 D C 1.825 178.041 176.300 -0.140 0.000 0.987 340 D CA 1.462 55.408 54.000 -0.089 0.000 0.829 340 D CB -0.051 40.700 40.800 -0.082 0.000 0.961 340 D HN 0.256 nan 8.370 nan 0.000 0.460 341 A N 0.056 122.720 122.820 -0.259 0.000 1.877 341 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 341 A C 2.096 179.495 177.584 -0.309 0.000 1.186 341 A CA 1.790 53.579 52.037 -0.414 0.000 0.620 341 A CB -0.984 17.465 19.000 -0.918 0.000 0.822 341 A HN 0.357 nan 8.150 nan 0.000 0.443 342 N N -0.321 118.254 118.700 -0.210 0.000 2.058 342 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 342 N C 1.170 176.677 175.510 -0.005 0.000 1.037 342 N CA 1.311 54.360 53.050 -0.002 0.000 0.848 342 N CB -0.169 38.385 38.487 0.111 0.000 1.021 342 N HN 0.400 nan 8.380 nan 0.000 0.422 343 D N 0.777 121.165 120.400 -0.021 0.000 2.149 343 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 343 D C 1.037 177.327 176.300 -0.017 0.000 0.990 343 D CA 1.235 55.228 54.000 -0.011 0.000 0.839 343 D CB -0.077 40.715 40.800 -0.014 0.000 0.948 343 D HN 0.288 nan 8.370 nan 0.000 0.460 344 K N -0.534 119.844 120.400 -0.038 0.000 2.505 344 K HA 0.208 4.527 4.320 -0.000 0.000 0.192 344 K C 1.095 177.679 176.600 -0.026 0.000 1.025 344 K CA 0.414 56.682 56.287 -0.032 0.000 1.086 344 K CB 0.730 33.205 32.500 -0.043 0.000 0.840 344 K HN 0.176 nan 8.250 nan 0.000 0.514 345 G N 0.707 109.497 108.800 -0.016 0.000 2.218 345 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 345 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 345 G C 0.315 175.226 174.900 0.019 0.000 0.994 345 G CA -0.183 44.919 45.100 0.005 0.000 0.637 345 G HN 0.444 nan 8.290 nan 0.000 0.505 346 A N 0.320 123.131 122.820 -0.014 0.000 2.507 346 A HA 0.540 4.860 4.320 -0.000 0.000 0.235 346 A C 0.685 178.392 177.584 0.205 0.000 1.070 346 A CA 1.622 53.678 52.037 0.031 0.000 0.768 346 A CB 0.174 19.055 19.000 -0.199 0.000 1.011 346 A HN 0.912 nan 8.150 nan 0.000 0.502 347 T N 1.856 116.565 114.554 0.259 0.000 2.756 347 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 347 T C 0.116 174.940 174.700 0.206 0.000 0.985 347 T CA 0.350 62.576 62.100 0.209 0.000 0.955 347 T CB 1.188 70.118 68.868 0.102 0.000 0.930 347 T HN 1.014 nan 8.240 nan 0.000 0.451 348 A N 3.836 126.680 122.820 0.039 0.000 2.302 348 A HA 0.491 4.811 4.320 -0.000 0.000 0.295 348 A C 0.977 178.446 177.584 -0.192 0.000 1.235 348 A CA -0.501 51.309 52.037 -0.378 0.000 0.876 348 A CB -0.166 18.521 19.000 -0.522 0.000 1.133 348 A HN 0.991 nan 8.150 nan 0.000 0.533 349 L N 2.308 123.427 121.223 -0.172 0.000 2.592 349 L HA 0.123 4.462 4.340 -0.000 0.000 0.227 349 L C 0.761 177.565 176.870 -0.110 0.000 1.127 349 L CA 0.613 55.394 54.840 -0.099 0.000 0.884 349 L CB -0.294 41.731 42.059 -0.056 0.000 1.065 349 L HN 0.850 nan 8.230 nan 0.000 0.457 350 T N -4.084 110.376 114.554 -0.157 0.000 2.909 350 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 350 T C -0.441 174.173 174.700 -0.143 0.000 1.073 350 T CA -0.772 61.247 62.100 -0.134 0.000 0.999 350 T CB 2.316 71.104 68.868 -0.135 0.000 1.098 350 T HN 0.053 nan 8.240 nan 0.000 0.477 351 E N 1.579 121.718 120.200 -0.103 0.000 2.708 351 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 351 E C -0.672 175.876 176.600 -0.086 0.000 0.937 351 E CA 0.018 56.369 56.400 -0.083 0.000 0.953 351 E CB 0.269 29.933 29.700 -0.059 0.000 0.915 351 E HN 0.564 nan 8.360 nan 0.000 0.487 352 I N 5.640 126.167 120.570 -0.072 0.000 2.297 352 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 352 I C 0.212 176.317 176.117 -0.019 0.000 1.033 352 I CA -0.084 61.186 61.300 -0.050 0.000 1.253 352 I CB 0.660 38.642 38.000 -0.030 0.000 1.396 352 I HN 0.402 nan 8.210 nan 0.000 0.476 353 K N 6.909 127.303 120.400 -0.011 0.000 2.525 353 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 353 K C -1.279 175.326 176.600 0.008 0.000 0.934 353 K CA -0.852 55.434 56.287 -0.002 0.000 0.802 353 K CB 2.360 34.853 32.500 -0.011 0.000 1.295 353 K HN 0.515 nan 8.250 nan 0.000 0.433 354 R N 2.905 123.413 120.500 0.013 0.000 2.513 354 R HA 0.237 4.577 4.340 -0.000 0.000 0.301 354 R C -1.498 174.811 176.300 0.014 0.000 0.968 354 R CA -0.472 55.639 56.100 0.018 0.000 0.872 354 R CB 1.734 32.049 30.300 0.025 0.000 1.177 354 R HN 0.716 nan 8.270 nan 0.000 0.444 355 E N 3.685 123.894 120.200 0.015 0.000 2.267 355 E HA 0.342 4.692 4.350 -0.000 0.000 0.248 355 E C 0.071 176.680 176.600 0.015 0.000 0.899 355 E CA 0.162 56.569 56.400 0.012 0.000 0.764 355 E CB 1.181 30.887 29.700 0.010 0.000 1.227 355 E HN 0.923 nan 8.360 nan 0.000 0.421 356 G N 4.799 113.607 108.800 0.013 0.000 2.565 356 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.295 356 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.295 356 G C 0.449 175.360 174.900 0.018 0.000 1.165 356 G CA 0.343 45.451 45.100 0.013 0.000 0.977 356 G HN 0.596 nan 8.290 nan 0.000 0.546 357 N N 0.431 119.144 118.700 0.020 0.000 2.234 357 N HA 0.310 5.050 4.740 -0.000 0.000 0.227 357 N C 0.008 175.537 175.510 0.031 0.000 1.151 357 N CA 0.079 53.144 53.050 0.025 0.000 0.865 357 N CB 0.730 39.229 38.487 0.020 0.000 1.066 357 N HN 0.518 nan 8.380 nan 0.000 0.515 358 L N 1.665 122.906 121.223 0.030 0.000 2.270 358 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 358 L C -0.618 176.271 176.870 0.032 0.000 1.059 358 L CA -0.285 54.575 54.840 0.033 0.000 0.839 358 L CB 0.179 42.256 42.059 0.030 0.000 1.221 358 L HN -0.049 nan 8.230 nan 0.000 0.431 359 I N 4.301 124.895 120.570 0.040 0.000 2.353 359 I HA 0.253 4.422 4.170 -0.000 0.000 0.293 359 I C 0.056 176.196 176.117 0.039 0.000 0.992 359 I CA -0.553 60.772 61.300 0.042 0.000 1.268 359 I CB 1.268 39.302 38.000 0.057 0.000 1.387 359 I HN 0.558 nan 8.210 nan 0.000 0.478 360 C N 7.436 126.748 119.300 0.021 0.000 2.652 360 C HA 0.200 4.660 4.460 -0.000 0.000 0.412 360 C C -1.806 173.191 174.990 0.012 0.000 1.294 360 C CA -0.832 58.187 59.018 0.002 0.000 2.127 360 C CB -0.151 27.575 27.740 -0.023 0.000 2.691 360 C HN 0.511 nan 8.230 nan 0.000 0.615 361 P HA 0.123 nan 4.420 nan 0.000 0.262 361 P C -0.942 176.350 177.300 -0.014 0.000 1.199 361 P CA 1.023 64.119 63.100 -0.007 0.000 0.763 361 P CB 0.169 31.665 31.700 -0.341 0.000 0.790 362 I N 4.368 125.014 120.570 0.126 0.000 2.406 362 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 362 I C 0.208 176.360 176.117 0.059 0.000 0.999 362 I CA -1.151 60.142 61.300 -0.012 0.000 1.124 362 I CB 1.913 39.854 38.000 -0.098 0.000 1.289 362 I HN 0.185 nan 8.210 nan 0.000 0.441 363 L N 7.526 128.711 121.223 -0.063 0.000 2.276 363 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 363 L C -1.479 175.330 176.870 -0.103 0.000 1.024 363 L CA 0.215 55.065 54.840 0.017 0.000 0.826 363 L CB 0.408 42.478 42.059 0.019 0.000 1.211 363 L HN 0.313 nan 8.230 nan 0.000 0.422 364 F N 3.997 123.975 119.950 0.046 0.000 2.361 364 F HA 0.335 4.861 4.527 -0.000 0.000 0.364 364 F C 0.345 176.148 175.800 0.004 0.000 1.120 364 F CA -0.521 57.489 58.000 0.017 0.000 1.102 364 F CB 1.194 40.197 39.000 0.006 0.000 1.183 364 F HN 0.541 nan 8.300 nan 0.000 0.476 365 D N 3.039 123.572 120.400 0.222 0.000 2.326 365 D HA 0.316 4.955 4.640 -0.000 0.000 0.251 365 D C -0.194 176.174 176.300 0.115 0.000 1.023 365 D CA -0.257 53.816 54.000 0.122 0.000 0.966 365 D CB 0.882 41.724 40.800 0.071 0.000 1.156 365 D HN 0.297 nan 8.370 nan 0.000 0.494 366 K N -0.153 120.282 120.400 0.058 0.000 3.230 366 K HA -0.084 4.236 4.320 -0.000 0.000 0.285 366 K C -0.677 175.928 176.600 0.009 0.000 1.196 366 K CA 0.236 56.544 56.287 0.035 0.000 0.838 366 K CB -2.600 29.927 32.500 0.046 0.000 1.262 366 K HN 0.239 nan 8.250 nan 0.000 0.492 367 V N 1.546 121.455 119.914 -0.009 0.000 2.649 367 V HA 0.319 4.438 4.120 -0.000 0.000 0.292 367 V C 1.231 177.280 176.094 -0.075 0.000 1.055 367 V CA 0.264 62.524 62.300 -0.068 0.000 1.023 367 V CB 1.631 33.398 31.823 -0.094 0.000 0.992 367 V HN 0.486 nan 8.190 nan 0.000 0.480 368 T N -0.742 113.764 114.554 -0.081 0.000 2.930 368 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 368 T C 1.045 175.710 174.700 -0.058 0.000 1.052 368 T CA 0.135 62.202 62.100 -0.054 0.000 1.017 368 T CB 1.531 70.391 68.868 -0.012 0.000 1.137 368 T HN 0.785 nan 8.240 nan 0.000 0.511 369 T N -2.264 112.295 114.554 0.009 0.000 3.077 369 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 369 T C 1.087 175.990 174.700 0.337 0.000 1.146 369 T CA 1.471 63.677 62.100 0.176 0.000 1.091 369 T CB -0.620 68.453 68.868 0.343 0.000 0.892 369 T HN 0.716 nan 8.240 nan 0.000 0.533 370 D N 0.295 120.788 120.400 0.155 0.000 2.333 370 D HA 0.135 4.774 4.640 -0.000 0.000 0.208 370 D C 0.557 176.920 176.300 0.104 0.000 0.984 370 D CA 0.181 54.259 54.000 0.130 0.000 0.873 370 D CB -0.157 40.682 40.800 0.065 0.000 0.935 370 D HN 0.477 nan 8.370 nan 0.000 0.521 371 M N 0.017 119.651 119.600 0.056 0.000 2.249 371 M HA 0.340 4.820 4.480 -0.000 0.000 0.351 371 M C 1.319 177.655 176.300 0.061 0.000 1.180 371 M CA -0.467 54.834 55.300 0.001 0.000 1.127 371 M CB 1.629 34.169 32.600 -0.101 0.000 1.546 371 M HN -0.234 nan 8.290 nan 0.000 0.461 372 R N 0.712 121.241 120.500 0.048 0.000 2.091 372 R HA -0.165 4.174 4.340 -0.000 0.000 0.238 372 R C 1.911 178.251 176.300 0.066 0.000 1.136 372 R CA 1.248 57.407 56.100 0.099 0.000 0.959 372 R CB -0.546 29.772 30.300 0.030 0.000 0.856 372 R HN 0.554 nan 8.270 nan 0.000 0.437 373 L N 0.907 122.101 121.223 -0.048 0.000 2.263 373 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 373 L C 1.997 178.804 176.870 -0.106 0.000 1.111 373 L CA 1.749 56.543 54.840 -0.077 0.000 0.773 373 L CB -0.424 41.536 42.059 -0.165 0.000 0.906 373 L HN 0.163 nan 8.230 nan 0.000 0.439 374 A N -2.428 120.263 122.820 -0.216 0.000 2.167 374 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 374 A C 1.541 178.733 177.584 -0.652 0.000 1.151 374 A CA 1.213 52.948 52.037 -0.503 0.000 0.735 374 A CB -0.633 17.927 19.000 -0.734 0.000 0.802 374 A HN 0.684 nan 8.150 nan 0.000 0.467 375 W N -0.786 120.551 121.300 0.062 0.000 4.011 375 W HA 0.259 4.919 4.660 -0.000 0.000 0.213 375 W C 0.386 177.018 176.519 0.188 0.000 1.060 375 W CA -0.413 56.995 57.345 0.105 0.000 1.775 375 W CB 0.198 29.695 29.460 0.062 0.000 0.793 375 W HN 0.017 nan 8.180 nan 0.000 0.863 376 E N 2.281 122.714 120.200 0.389 0.000 2.373 376 E HA 0.027 4.377 4.350 -0.000 0.000 0.267 376 E C -0.218 176.574 176.600 0.320 0.000 1.032 376 E CA -0.066 56.557 56.400 0.372 0.000 0.889 376 E CB 0.811 30.702 29.700 0.318 0.000 0.984 376 E HN -0.000 nan 8.360 nan 0.000 0.425 377 E N 4.388 124.779 120.200 0.319 0.000 2.166 377 E HA 0.021 4.370 4.350 -0.000 0.000 0.279 377 E C -1.881 174.911 176.600 0.320 0.000 1.095 377 E CA -1.608 54.908 56.400 0.194 0.000 0.888 377 E CB 0.681 30.374 29.700 -0.012 0.000 1.041 377 E HN 0.232 nan 8.360 nan 0.000 0.414 378 P HA -0.011 nan 4.420 nan 0.000 0.213 378 P C -0.273 177.302 177.300 0.459 0.000 1.169 378 P CA 0.310 63.626 63.100 0.359 0.000 0.885 378 P CB 0.133 31.946 31.700 0.189 0.000 0.779 379 F N -1.132 118.879 119.950 0.103 0.000 3.030 379 F HA -0.057 4.470 4.527 -0.000 0.000 0.309 379 F C 0.489 176.331 175.800 0.069 0.000 0.941 379 F CA 0.954 58.997 58.000 0.071 0.000 1.082 379 F CB -1.526 37.531 39.000 0.094 0.000 1.113 379 F HN 0.093 nan 8.300 nan 0.000 0.716 380 G N -0.066 108.791 108.800 0.096 0.000 2.677 380 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 380 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 380 G C -3.112 171.811 174.900 0.038 0.000 1.435 380 G CA -0.966 44.177 45.100 0.072 0.000 0.826 380 G HN -0.123 nan 8.290 nan 0.000 0.491 381 P HA 0.287 nan 4.420 nan 0.000 0.237 381 P C -0.635 176.797 177.300 0.221 0.000 1.788 381 P CA -0.087 63.122 63.100 0.182 0.000 1.061 381 P CB 0.325 32.208 31.700 0.305 0.000 1.967 382 V N 4.008 123.968 119.914 0.077 0.000 2.488 382 V HA 0.260 4.380 4.120 -0.000 0.000 0.293 382 V C -0.194 175.916 176.094 0.027 0.000 1.027 382 V CA -0.787 61.593 62.300 0.133 0.000 0.862 382 V CB 2.129 34.062 31.823 0.183 0.000 1.008 382 V HN 0.175 nan 8.190 nan 0.000 0.428 383 L N 8.854 130.105 121.223 0.047 0.000 2.298 383 L HA 0.775 5.114 4.340 -0.000 0.000 0.284 383 L C -2.496 174.432 176.870 0.098 0.000 1.013 383 L CA -1.621 53.207 54.840 -0.019 0.000 0.824 383 L CB 2.007 44.007 42.059 -0.097 0.000 1.221 383 L HN 0.396 nan 8.230 nan 0.000 0.418 384 P HA 0.309 nan 4.420 nan 0.000 0.294 384 P C -1.193 176.122 177.300 0.025 0.000 1.294 384 P CA -0.453 62.689 63.100 0.071 0.000 0.827 384 P CB 1.824 33.519 31.700 -0.009 0.000 0.992 385 I N 4.769 125.363 120.570 0.041 0.000 2.339 385 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 385 I C 0.581 176.692 176.117 -0.010 0.000 0.994 385 I CA -0.850 60.459 61.300 0.015 0.000 1.191 385 I CB 0.917 38.935 38.000 0.031 0.000 1.343 385 I HN 0.274 nan 8.210 nan 0.000 0.458 386 I N 6.592 127.142 120.570 -0.033 0.000 2.354 386 I HA 0.340 4.509 4.170 -0.000 0.000 0.286 386 I C 0.294 176.396 176.117 -0.025 0.000 1.007 386 I CA -0.683 60.588 61.300 -0.049 0.000 1.167 386 I CB 0.912 38.852 38.000 -0.100 0.000 1.320 386 I HN 0.382 nan 8.210 nan 0.000 0.458 387 R N 5.497 125.990 120.500 -0.012 0.000 2.298 387 R HA 0.452 4.792 4.340 -0.000 0.000 0.310 387 R C -0.209 176.092 176.300 0.000 0.000 1.068 387 R CA -0.405 55.694 56.100 -0.001 0.000 0.957 387 R CB 1.155 31.457 30.300 0.004 0.000 1.003 387 R HN 0.524 nan 8.270 nan 0.000 0.454 388 V N -0.814 119.104 119.914 0.006 0.000 3.204 388 V HA 0.558 4.678 4.120 -0.000 0.000 0.316 388 V C 0.783 176.886 176.094 0.015 0.000 1.160 388 V CA -0.500 61.807 62.300 0.011 0.000 1.044 388 V CB 1.923 33.754 31.823 0.014 0.000 1.136 388 V HN 0.899 nan 8.190 nan 0.000 0.455 389 T N -2.414 112.150 114.554 0.017 0.000 3.043 389 T HA 0.477 4.827 4.350 -0.000 0.000 0.272 389 T C 0.360 175.071 174.700 0.019 0.000 0.990 389 T CA 0.477 62.587 62.100 0.017 0.000 0.897 389 T CB -0.581 68.296 68.868 0.016 0.000 1.111 389 T HN 1.835 nan 8.240 nan 0.000 0.529 390 S N -0.823 114.889 115.700 0.020 0.000 2.578 390 S HA 0.466 4.936 4.470 -0.000 0.000 0.272 390 S C 0.506 175.119 174.600 0.022 0.000 1.145 390 S CA -0.321 57.892 58.200 0.021 0.000 0.835 390 S CB 1.150 64.362 63.200 0.020 0.000 1.104 390 S HN -0.096 nan 8.310 nan 0.000 0.458 391 V N 1.544 121.471 119.914 0.022 0.000 2.407 391 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 391 V C 2.486 178.593 176.094 0.020 0.000 1.055 391 V CA 2.519 64.832 62.300 0.021 0.000 1.049 391 V CB -1.256 30.578 31.823 0.019 0.000 0.662 391 V HN 0.921 nan 8.190 nan 0.000 0.455 392 E N 0.232 120.445 120.200 0.020 0.000 2.085 392 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 392 E C 2.187 178.803 176.600 0.026 0.000 0.994 392 E CA 1.601 58.014 56.400 0.021 0.000 0.801 392 E CB -0.303 29.409 29.700 0.020 0.000 0.743 392 E HN 0.755 nan 8.360 nan 0.000 0.453 393 E N 0.140 120.356 120.200 0.027 0.000 2.072 393 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 393 E C 1.975 178.597 176.600 0.037 0.000 0.985 393 E CA 1.000 57.420 56.400 0.033 0.000 0.801 393 E CB -0.113 29.605 29.700 0.029 0.000 0.750 393 E HN 0.247 nan 8.360 nan 0.000 0.452 394 A N 1.184 124.021 122.820 0.029 0.000 1.877 394 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 394 A C 2.177 179.782 177.584 0.035 0.000 1.186 394 A CA 1.467 53.520 52.037 0.027 0.000 0.620 394 A CB -0.679 18.335 19.000 0.023 0.000 0.822 394 A HN 0.353 nan 8.150 nan 0.000 0.443 395 I N -0.480 120.108 120.570 0.031 0.000 2.179 395 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 395 I C 2.542 178.689 176.117 0.050 0.000 1.088 395 I CA 1.728 63.047 61.300 0.032 0.000 1.357 395 I CB -0.571 37.441 38.000 0.020 0.000 1.051 395 I HN 0.450 nan 8.210 nan 0.000 0.409 396 E N 1.062 121.294 120.200 0.054 0.000 2.023 396 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 396 E C 2.304 178.976 176.600 0.120 0.000 1.003 396 E CA 1.561 58.003 56.400 0.070 0.000 0.809 396 E CB -0.172 29.566 29.700 0.063 0.000 0.755 396 E HN 0.467 nan 8.360 nan 0.000 0.449 397 I N 0.708 121.359 120.570 0.134 0.000 2.163 397 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 397 I C 2.721 178.976 176.117 0.231 0.000 1.085 397 I CA 0.902 62.329 61.300 0.211 0.000 1.347 397 I CB -0.363 37.687 38.000 0.083 0.000 1.044 397 I HN 0.090 nan 8.210 nan 0.000 0.408 398 S N 1.057 116.833 115.700 0.127 0.000 2.359 398 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 398 S C 1.777 176.467 174.600 0.150 0.000 1.035 398 S CA 1.780 60.051 58.200 0.118 0.000 1.018 398 S CB -0.264 62.974 63.200 0.063 0.000 0.876 398 S HN 0.416 nan 8.310 nan 0.000 0.448 399 N N 0.921 119.689 118.700 0.114 0.000 2.459 399 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 399 N C 1.494 177.056 175.510 0.087 0.000 1.046 399 N CA 0.595 53.695 53.050 0.083 0.000 0.904 399 N CB -0.321 38.192 38.487 0.045 0.000 0.964 399 N HN 0.368 nan 8.380 nan 0.000 0.444 400 K N 1.174 121.661 120.400 0.145 0.000 2.209 400 K HA 0.025 4.344 4.320 -0.000 0.000 0.204 400 K C 0.641 177.228 176.600 -0.021 0.000 1.048 400 K CA 0.234 56.551 56.287 0.049 0.000 0.940 400 K CB -0.273 32.292 32.500 0.109 0.000 0.729 400 K HN 0.010 nan 8.250 nan 0.000 0.451 401 S N 1.009 116.854 115.700 0.241 0.000 2.568 401 S HA -0.035 4.435 4.470 -0.000 0.000 0.282 401 S C 0.964 175.564 174.600 0.000 0.000 1.338 401 S CA -0.167 58.163 58.200 0.217 0.000 1.045 401 S CB 0.535 63.978 63.200 0.405 0.000 0.873 401 S HN 0.446 nan 8.310 nan 0.000 0.516 402 E N 2.822 122.917 120.200 -0.176 0.000 2.502 402 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 402 E C -0.696 175.765 176.600 -0.231 0.000 1.062 402 E CA 0.354 56.600 56.400 -0.257 0.000 0.867 402 E CB -0.181 29.292 29.700 -0.379 0.000 0.888 402 E HN 0.685 nan 8.360 nan 0.000 0.510 403 Y N 0.255 120.596 120.300 0.069 0.000 2.387 403 Y HA 0.569 5.118 4.550 -0.000 0.000 0.330 403 Y C 1.093 177.021 175.900 0.046 0.000 1.133 403 Y CA -0.548 57.589 58.100 0.060 0.000 1.152 403 Y CB 2.189 40.701 38.460 0.087 0.000 1.215 403 Y HN 0.004 nan 8.280 nan 0.000 0.466 404 G N 2.064 110.982 108.800 0.196 0.000 4.775 404 G HA2 0.246 4.205 3.960 -0.000 0.000 0.222 404 G HA3 0.246 4.205 3.960 -0.000 0.000 0.222 404 G C -0.252 174.664 174.900 0.026 0.000 0.974 404 G CA -0.199 44.953 45.100 0.087 0.000 0.614 404 G HN 0.578 nan 8.290 nan 0.000 0.427 405 L N -0.165 121.076 121.223 0.031 0.000 2.062 405 L HA 0.487 4.827 4.340 -0.000 0.000 0.202 405 L C 1.114 177.957 176.870 -0.045 0.000 1.079 405 L CA 1.838 56.652 54.840 -0.042 0.000 0.755 405 L CB -0.166 41.895 42.059 0.004 0.000 0.913 405 L HN 0.415 nan 8.230 nan 0.000 0.445 406 Q N -2.136 117.675 119.800 0.018 0.000 2.626 406 Q HA 0.704 5.044 4.340 -0.000 0.000 0.300 406 Q C -1.644 174.379 176.000 0.038 0.000 0.988 406 Q CA -0.568 55.256 55.803 0.035 0.000 0.761 406 Q CB 2.242 31.051 28.738 0.119 0.000 1.494 406 Q HN 0.237 nan 8.270 nan 0.000 0.439 407 A N 0.481 123.318 122.820 0.028 0.000 2.594 407 A HA 0.786 5.106 4.320 -0.000 0.000 0.295 407 A C -1.379 176.194 177.584 -0.018 0.000 1.071 407 A CA -0.512 51.529 52.037 0.006 0.000 0.685 407 A CB 2.137 21.124 19.000 -0.022 0.000 1.285 407 A HN 0.427 nan 8.150 nan 0.000 0.405 408 S N 0.285 115.957 115.700 -0.046 0.000 2.503 408 S HA 0.746 5.215 4.470 -0.000 0.000 0.301 408 S C -0.765 173.683 174.600 -0.253 0.000 1.087 408 S CA -0.321 57.764 58.200 -0.192 0.000 1.042 408 S CB 0.920 64.006 63.200 -0.190 0.000 1.043 408 S HN 0.504 nan 8.310 nan 0.000 0.489 409 I N 2.910 123.228 120.570 -0.420 0.000 2.439 409 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 409 I C -1.489 174.375 176.117 -0.422 0.000 1.021 409 I CA -0.440 60.687 61.300 -0.289 0.000 1.091 409 I CB 1.214 39.081 38.000 -0.220 0.000 1.242 409 I HN 0.493 nan 8.210 nan 0.000 0.439 410 F N 4.485 124.430 119.950 -0.009 0.000 2.361 410 F HA 0.596 5.122 4.527 -0.000 0.000 0.364 410 F C 0.535 176.344 175.800 0.015 0.000 1.120 410 F CA -0.356 57.650 58.000 0.010 0.000 1.102 410 F CB 1.679 40.690 39.000 0.018 0.000 1.183 410 F HN 0.361 nan 8.300 nan 0.000 0.476 411 T N 1.516 116.156 114.554 0.144 0.000 2.786 411 T HA 0.252 4.602 4.350 -0.000 0.000 0.316 411 T C -0.316 174.465 174.700 0.135 0.000 1.503 411 T CA -0.718 61.451 62.100 0.116 0.000 1.019 411 T CB 1.322 70.228 68.868 0.063 0.000 1.415 411 T HN 0.467 nan 8.240 nan 0.000 0.496 412 N N 1.457 120.237 118.700 0.134 0.000 2.203 412 N HA 0.143 4.883 4.740 -0.000 0.000 0.207 412 N C -0.796 174.820 175.510 0.176 0.000 1.130 412 N CA -0.010 53.136 53.050 0.159 0.000 0.861 412 N CB 0.558 39.116 38.487 0.118 0.000 1.005 412 N HN 0.565 nan 8.380 nan 0.000 0.507 413 D N 0.170 120.664 120.400 0.157 0.000 2.493 413 D HA 0.114 4.754 4.640 -0.000 0.000 0.235 413 D C 0.786 177.204 176.300 0.196 0.000 1.117 413 D CA -0.667 53.426 54.000 0.156 0.000 0.930 413 D CB -0.062 40.797 40.800 0.098 0.000 1.010 413 D HN -0.151 nan 8.370 nan 0.000 0.514 414 F N 3.017 123.012 119.950 0.075 0.000 2.043 414 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 414 F C -0.693 175.204 175.800 0.162 0.000 1.121 414 F CA 1.188 59.260 58.000 0.121 0.000 1.199 414 F CB -1.152 37.918 39.000 0.115 0.000 0.968 414 F HN 0.383 nan 8.300 nan 0.000 0.478 415 P HA -0.233 nan 4.420 nan 0.000 0.216 415 P C 1.569 178.953 177.300 0.141 0.000 1.154 415 P CA 2.039 65.244 63.100 0.175 0.000 0.865 415 P CB -0.174 31.591 31.700 0.109 0.000 0.789 416 R N -0.469 120.093 120.500 0.103 0.000 2.075 416 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 416 R C 2.147 178.466 176.300 0.032 0.000 1.126 416 R CA 1.464 57.601 56.100 0.062 0.000 0.963 416 R CB -0.832 29.498 30.300 0.050 0.000 0.858 416 R HN 0.062 nan 8.270 nan 0.000 0.435 417 A N 0.464 123.281 122.820 -0.006 0.000 1.892 417 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 417 A C 1.998 179.499 177.584 -0.140 0.000 1.188 417 A CA 1.433 53.395 52.037 -0.126 0.000 0.631 417 A CB -0.871 17.957 19.000 -0.287 0.000 0.822 417 A HN 0.414 nan 8.150 nan 0.000 0.447 418 F N 0.363 120.210 119.950 -0.172 0.000 2.171 418 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 418 F C 2.586 178.340 175.800 -0.077 0.000 1.090 418 F CA 1.410 59.334 58.000 -0.127 0.000 1.293 418 F CB -0.534 38.423 39.000 -0.072 0.000 1.013 418 F HN 0.293 nan 8.300 nan 0.000 0.486 419 G N -0.082 108.797 108.800 0.132 0.000 2.418 419 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 419 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 419 G C 1.748 176.657 174.900 0.014 0.000 1.158 419 G CA 0.982 46.124 45.100 0.070 0.000 0.771 419 G HN 0.373 nan 8.290 nan 0.000 0.545 420 I N 1.294 121.854 120.570 -0.016 0.000 2.315 420 I HA -0.131 4.038 4.170 -0.000 0.000 0.248 420 I C 3.276 179.349 176.117 -0.073 0.000 1.117 420 I CA 0.794 62.071 61.300 -0.040 0.000 1.404 420 I CB -0.172 37.798 38.000 -0.050 0.000 1.071 420 I HN 0.240 nan 8.210 nan 0.000 0.419 421 A N 0.764 123.506 122.820 -0.130 0.000 1.883 421 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 421 A C 2.177 179.691 177.584 -0.116 0.000 1.186 421 A CA 1.860 53.786 52.037 -0.184 0.000 0.624 421 A CB -0.665 18.121 19.000 -0.357 0.000 0.822 421 A HN 0.465 nan 8.150 nan 0.000 0.444 422 E N -0.442 119.719 120.200 -0.065 0.000 2.130 422 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 422 E C 2.241 178.824 176.600 -0.029 0.000 0.998 422 E CA 1.521 57.903 56.400 -0.029 0.000 0.806 422 E CB -0.220 29.487 29.700 0.011 0.000 0.738 422 E HN 0.764 nan 8.360 nan 0.000 0.459 423 Q N 0.277 120.061 119.800 -0.027 0.000 2.137 423 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 423 Q C 0.568 176.555 176.000 -0.022 0.000 0.960 423 Q CA 0.278 56.070 55.803 -0.018 0.000 0.847 423 Q CB 0.041 28.774 28.738 -0.010 0.000 0.915 423 Q HN 0.255 nan 8.270 nan 0.000 0.448 424 L N 2.469 123.671 121.223 -0.036 0.000 2.499 424 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 424 L C 0.116 176.967 176.870 -0.031 0.000 1.195 424 L CA 0.283 55.105 54.840 -0.030 0.000 0.882 424 L CB 0.218 42.249 42.059 -0.047 0.000 1.133 424 L HN 0.132 nan 8.230 nan 0.000 0.483 425 E N 3.949 124.142 120.200 -0.012 0.000 2.110 425 E HA 0.229 4.579 4.350 -0.000 0.000 0.300 425 E C -0.450 176.142 176.600 -0.014 0.000 1.278 425 E CA -0.257 56.134 56.400 -0.014 0.000 1.365 425 E CB 0.224 29.923 29.700 -0.002 0.000 1.283 425 E HN 0.465 nan 8.360 nan 0.000 0.490 426 V N -2.961 116.931 119.914 -0.037 0.000 3.156 426 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 426 V C 0.953 176.994 176.094 -0.088 0.000 1.234 426 V CA -0.610 61.661 62.300 -0.048 0.000 1.065 426 V CB 1.246 33.046 31.823 -0.039 0.000 1.088 426 V HN 0.247 nan 8.190 nan 0.000 0.451 427 G N -0.214 108.514 108.800 -0.121 0.000 2.437 427 G HA2 0.326 4.286 3.960 -0.000 0.000 0.212 427 G HA3 0.326 4.286 3.960 -0.000 0.000 0.212 427 G C 0.484 175.285 174.900 -0.165 0.000 1.174 427 G CA 0.959 45.961 45.100 -0.164 0.000 0.811 427 G HN 0.816 nan 8.290 nan 0.000 0.537 428 T N 0.003 114.469 114.554 -0.147 0.000 2.861 428 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 428 T C -1.187 173.404 174.700 -0.181 0.000 1.003 428 T CA -0.342 61.651 62.100 -0.178 0.000 0.977 428 T CB 2.765 71.558 68.868 -0.126 0.000 0.996 428 T HN -0.060 nan 8.240 nan 0.000 0.448 429 V N 3.554 123.291 119.914 -0.295 0.000 2.444 429 V HA 0.379 4.499 4.120 -0.000 0.000 0.294 429 V C -0.870 174.984 176.094 -0.399 0.000 1.022 429 V CA -0.877 61.259 62.300 -0.274 0.000 0.850 429 V CB 1.187 32.837 31.823 -0.289 0.000 0.992 429 V HN 0.882 nan 8.190 nan 0.000 0.426 430 H N 4.208 123.163 119.070 -0.192 0.000 2.467 430 H HA 0.574 5.129 4.556 -0.000 0.000 0.326 430 H C -0.198 174.948 175.328 -0.302 0.000 1.094 430 H CA -0.342 55.591 56.048 -0.192 0.000 1.253 430 H CB 1.314 31.004 29.762 -0.120 0.000 1.439 430 H HN 0.521 nan 8.280 nan 0.000 0.479 431 I N 3.326 123.774 120.570 -0.204 0.000 2.325 431 I HA 0.036 4.206 4.170 -0.000 0.000 0.291 431 I C 0.059 176.060 176.117 -0.193 0.000 1.019 431 I CA -0.445 60.677 61.300 -0.297 0.000 1.302 431 I CB 0.633 38.378 38.000 -0.425 0.000 1.401 431 I HN 0.766 nan 8.210 nan 0.000 0.485 432 N N 4.343 122.824 118.700 -0.364 0.000 2.735 432 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 432 N C -0.907 174.598 175.510 -0.010 0.000 1.083 432 N CA 0.806 53.756 53.050 -0.167 0.000 0.703 432 N CB -1.007 37.551 38.487 0.118 0.000 1.005 432 N HN 0.669 nan 8.380 nan 0.000 0.550 433 N N -0.153 118.423 118.700 -0.206 0.000 2.598 433 N HA 0.135 4.875 4.740 -0.000 0.000 0.263 433 N C -0.525 174.972 175.510 -0.021 0.000 1.254 433 N CA -0.656 52.413 53.050 0.031 0.000 0.863 433 N CB 1.757 40.267 38.487 0.039 0.000 1.586 433 N HN 0.198 nan 8.380 nan 0.000 0.491 434 K N -0.614 119.840 120.400 0.090 0.000 2.276 434 K HA 0.244 4.563 4.320 -0.000 0.000 0.259 434 K C 0.360 176.857 176.600 -0.172 0.000 1.001 434 K CA -0.285 56.037 56.287 0.059 0.000 0.927 434 K CB 0.036 32.576 32.500 0.066 0.000 0.969 434 K HN 0.508 nan 8.250 nan 0.000 0.490 435 T N -0.206 114.276 114.554 -0.120 0.000 2.856 435 T HA 0.157 4.506 4.350 -0.000 0.000 0.306 435 T C -0.297 174.255 174.700 -0.248 0.000 1.062 435 T CA -0.538 61.447 62.100 -0.192 0.000 1.083 435 T CB 0.461 69.348 68.868 0.033 0.000 0.984 435 T HN 0.807 nan 8.240 nan 0.000 0.542 436 Q N -0.320 119.341 119.800 -0.233 0.000 2.574 436 Q HA 0.303 4.643 4.340 -0.000 0.000 0.265 436 Q C 0.208 176.239 176.000 0.052 0.000 0.975 436 Q CA -1.110 54.624 55.803 -0.115 0.000 0.923 436 Q CB 1.033 29.655 28.738 -0.193 0.000 1.518 436 Q HN 0.650 nan 8.270 nan 0.000 0.401 437 R N 1.790 122.256 120.500 -0.056 0.000 2.285 437 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 437 R C 0.617 176.881 176.300 -0.060 0.000 1.068 437 R CA 1.092 57.095 56.100 -0.163 0.000 1.004 437 R CB -0.596 29.298 30.300 -0.677 0.000 0.873 437 R HN 0.836 nan 8.270 nan 0.000 0.467 438 G N 1.201 109.962 108.800 -0.065 0.000 2.707 438 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.275 438 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.275 438 G C -0.384 174.428 174.900 -0.148 0.000 0.494 438 G CA 1.156 46.205 45.100 -0.084 0.000 1.110 438 G HN 0.396 nan 8.290 nan 0.000 0.236 439 T N 1.990 116.365 114.554 -0.298 0.000 2.857 439 T HA -0.144 4.206 4.350 -0.000 0.000 0.471 439 T C 0.718 175.185 174.700 -0.388 0.000 0.788 439 T CA 0.386 62.163 62.100 -0.539 0.000 2.493 439 T CB -0.691 67.454 68.868 -1.205 0.000 1.701 439 T HN 0.782 nan 8.240 nan 0.000 0.615 440 D N 1.783 122.000 120.400 -0.304 0.000 2.384 440 D HA -0.100 4.540 4.640 -0.000 0.000 0.222 440 D C 1.895 178.105 176.300 -0.150 0.000 0.976 440 D CA 0.972 54.849 54.000 -0.205 0.000 0.915 440 D CB 0.036 40.702 40.800 -0.224 0.000 0.896 440 D HN 0.808 nan 8.370 nan 0.000 0.523 441 N N 0.136 118.701 118.700 -0.224 0.000 2.424 441 N HA -0.109 4.631 4.740 -0.000 0.000 0.178 441 N C 0.715 176.439 175.510 0.357 0.000 1.060 441 N CA -0.053 52.983 53.050 -0.023 0.000 0.901 441 N CB -0.383 38.046 38.487 -0.096 0.000 0.979 441 N HN 0.161 nan 8.380 nan 0.000 0.451 442 F N 2.641 122.653 119.950 0.103 0.000 2.418 442 F HA 0.243 4.770 4.527 -0.000 0.000 0.341 442 F C -1.503 174.402 175.800 0.175 0.000 1.120 442 F CA -2.251 55.838 58.000 0.148 0.000 1.232 442 F CB 0.658 39.708 39.000 0.084 0.000 1.175 442 F HN -0.151 nan 8.300 nan 0.000 0.569 443 P HA 0.015 nan 4.420 nan 0.000 0.271 443 P C -1.169 176.148 177.300 0.027 0.000 1.216 443 P CA 0.156 63.111 63.100 -0.241 0.000 0.776 443 P CB 0.835 32.140 31.700 -0.657 0.000 0.881 444 F N 5.374 125.251 119.950 -0.122 0.000 2.536 444 F HA 0.607 5.134 4.527 -0.000 0.000 0.322 444 F C -1.017 174.748 175.800 -0.057 0.000 1.144 444 F CA -0.731 57.242 58.000 -0.045 0.000 0.924 444 F CB 1.053 40.056 39.000 0.005 0.000 1.181 444 F HN 0.310 nan 8.300 nan 0.000 0.438 445 L N 3.193 123.958 121.223 -0.762 0.000 2.838 445 L HA 1.041 5.381 4.340 -0.000 0.000 0.266 445 L C -1.401 175.162 176.870 -0.512 0.000 1.040 445 L CA -1.109 53.397 54.840 -0.557 0.000 0.906 445 L CB 1.839 43.733 42.059 -0.275 0.000 1.501 445 L HN 0.772 nan 8.230 nan 0.000 0.407 446 G N -0.065 108.553 108.800 -0.304 0.000 2.662 446 G HA2 0.768 4.728 3.960 -0.000 0.000 0.302 446 G HA3 0.768 4.728 3.960 -0.000 0.000 0.302 446 G C -0.799 174.047 174.900 -0.090 0.000 1.389 446 G CA -0.177 44.814 45.100 -0.183 0.000 0.998 446 G HN 1.023 nan 8.290 nan 0.000 0.502 447 A N 1.750 124.535 122.820 -0.059 0.000 2.249 447 A HA 0.815 5.135 4.320 -0.000 0.000 0.281 447 A C 1.174 178.755 177.584 -0.005 0.000 1.127 447 A CA 0.480 52.496 52.037 -0.034 0.000 0.833 447 A CB 0.112 19.093 19.000 -0.032 0.000 1.140 447 A HN 1.031 nan 8.150 nan 0.000 0.502 448 K N -1.220 119.174 120.400 -0.010 0.000 1.888 448 K HA -0.249 4.070 4.320 -0.000 0.000 0.114 448 K C 0.559 177.161 176.600 0.003 0.000 1.252 448 K CA 2.387 58.668 56.287 -0.010 0.000 0.446 448 K CB -0.730 31.762 32.500 -0.013 0.000 0.566 448 K HN 0.658 nan 8.250 nan 0.000 0.937 449 K N 0.833 121.238 120.400 0.008 0.000 2.504 449 K HA 0.153 4.473 4.320 -0.000 0.000 0.199 449 K C 0.621 177.301 176.600 0.133 0.000 1.028 449 K CA 0.257 56.565 56.287 0.035 0.000 1.164 449 K CB 0.342 32.825 32.500 -0.029 0.000 0.877 449 K HN 0.224 nan 8.250 nan 0.000 0.508 450 S N 0.328 116.108 115.700 0.134 0.000 2.575 450 S HA 0.154 4.624 4.470 -0.000 0.000 0.215 450 S C 0.531 175.176 174.600 0.074 0.000 0.966 450 S CA 0.104 58.393 58.200 0.149 0.000 0.911 450 S CB 0.756 64.026 63.200 0.118 0.000 0.780 450 S HN 0.586 nan 8.310 nan 0.000 0.514 451 G N 0.093 108.926 108.800 0.054 0.000 2.320 451 G HA2 0.533 4.492 3.960 -0.000 0.000 0.297 451 G HA3 0.533 4.492 3.960 -0.000 0.000 0.297 451 G C -2.148 172.766 174.900 0.024 0.000 1.344 451 G CA -0.128 44.998 45.100 0.043 0.000 0.851 451 G HN 0.417 nan 8.290 nan 0.000 0.567 452 A N -0.790 122.050 122.820 0.033 0.000 2.429 452 A HA 1.127 5.447 4.320 -0.000 0.000 0.289 452 A C 0.372 177.978 177.584 0.036 0.000 1.043 452 A CA 0.738 52.787 52.037 0.019 0.000 0.722 452 A CB 1.144 20.152 19.000 0.012 0.000 1.243 452 A HN 2.876 nan 8.150 nan 0.000 0.415 453 G N 0.427 109.243 108.800 0.026 0.000 2.619 453 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 453 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 453 G C -0.864 174.058 174.900 0.038 0.000 1.256 453 G CA -0.460 44.676 45.100 0.060 0.000 0.826 453 G HN 1.240 nan 8.290 nan 0.000 0.619 454 I N 1.989 122.598 120.570 0.064 0.000 2.362 454 I HA 0.321 4.490 4.170 -0.000 0.000 0.289 454 I C 0.748 176.937 176.117 0.120 0.000 0.994 454 I CA -0.800 60.503 61.300 0.006 0.000 1.158 454 I CB 1.497 39.456 38.000 -0.069 0.000 1.315 454 I HN 0.507 nan 8.210 nan 0.000 0.451 455 Q N 3.662 123.538 119.800 0.127 0.000 2.298 455 Q HA 0.701 5.041 4.340 -0.000 0.000 0.181 455 Q C 0.088 176.275 176.000 0.311 0.000 1.004 455 Q CA -0.614 55.342 55.803 0.256 0.000 1.050 455 Q CB 1.633 30.574 28.738 0.338 0.000 1.254 455 Q HN 0.859 nan 8.270 nan 0.000 0.531 456 G N -1.003 107.989 108.800 0.319 0.000 2.911 456 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 456 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 456 G C 0.393 175.491 174.900 0.330 0.000 1.136 456 G CA -0.381 44.928 45.100 0.348 0.000 0.764 456 G HN 0.288 nan 8.290 nan 0.000 0.626 457 V N 2.784 122.817 119.914 0.198 0.000 2.226 457 V HA -0.344 3.776 4.120 -0.000 0.000 0.254 457 V C 3.073 179.245 176.094 0.130 0.000 1.065 457 V CA 3.257 65.658 62.300 0.169 0.000 1.039 457 V CB -0.740 31.218 31.823 0.225 0.000 0.653 457 V HN 1.008 nan 8.190 nan 0.000 0.450 458 K N -0.987 119.448 120.400 0.059 0.000 2.059 458 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 458 K C 2.140 178.609 176.600 -0.219 0.000 1.050 458 K CA 2.478 58.669 56.287 -0.160 0.000 0.927 458 K CB -0.396 31.869 32.500 -0.392 0.000 0.714 458 K HN 0.609 nan 8.250 nan 0.000 0.447 459 Y N 0.526 120.884 120.300 0.097 0.000 2.242 459 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 459 Y C 2.661 178.613 175.900 0.086 0.000 1.137 459 Y CA 1.084 59.237 58.100 0.088 0.000 1.181 459 Y CB -0.409 38.109 38.460 0.097 0.000 0.989 459 Y HN 0.059 nan 8.280 nan 0.000 0.527 460 S N 0.513 116.350 115.700 0.228 0.000 2.359 460 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 460 S C 2.042 176.683 174.600 0.068 0.000 1.035 460 S CA 1.618 59.909 58.200 0.151 0.000 1.018 460 S CB -0.585 62.693 63.200 0.130 0.000 0.876 460 S HN 0.374 nan 8.310 nan 0.000 0.448 461 I N 1.556 122.155 120.570 0.048 0.000 2.179 461 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 461 I C 2.567 178.689 176.117 0.009 0.000 1.088 461 I CA 1.351 62.658 61.300 0.013 0.000 1.357 461 I CB -0.501 37.500 38.000 0.002 0.000 1.051 461 I HN 0.338 nan 8.210 nan 0.000 0.409 462 E N 1.011 121.225 120.200 0.023 0.000 2.058 462 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 462 E C 2.347 178.988 176.600 0.068 0.000 0.997 462 E CA 1.399 57.821 56.400 0.037 0.000 0.801 462 E CB -0.241 29.487 29.700 0.047 0.000 0.746 462 E HN 0.532 nan 8.360 nan 0.000 0.450 463 A N 0.928 123.810 122.820 0.103 0.000 1.972 463 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 463 A C 1.815 179.450 177.584 0.084 0.000 1.169 463 A CA 1.192 53.327 52.037 0.163 0.000 0.635 463 A CB -0.269 18.877 19.000 0.243 0.000 0.810 463 A HN 0.150 nan 8.150 nan 0.000 0.446 464 M N 1.161 120.682 119.600 -0.132 0.000 3.007 464 M HA 0.157 4.636 4.480 -0.000 0.000 0.288 464 M C -0.431 175.791 176.300 -0.130 0.000 1.246 464 M CA 0.124 55.202 55.300 -0.371 0.000 1.040 464 M CB -0.002 32.247 32.600 -0.584 0.000 1.254 464 M HN 0.439 nan 8.290 nan 0.000 0.517 465 T N -4.276 110.270 114.554 -0.014 0.000 2.889 465 T HA 0.548 4.898 4.350 -0.000 0.000 0.315 465 T C -0.494 174.239 174.700 0.054 0.000 1.291 465 T CA -0.750 61.364 62.100 0.024 0.000 1.028 465 T CB 2.684 71.571 68.868 0.031 0.000 1.235 465 T HN 0.054 nan 8.240 nan 0.000 0.491 466 T N -0.119 114.467 114.554 0.053 0.000 2.768 466 T HA 0.800 5.150 4.350 -0.000 0.000 0.268 466 T C -1.163 173.563 174.700 0.043 0.000 0.969 466 T CA -0.596 61.536 62.100 0.054 0.000 1.008 466 T CB 1.622 70.523 68.868 0.054 0.000 1.371 466 T HN 0.745 nan 8.240 nan 0.000 0.587 467 V N 1.388 121.324 119.914 0.037 0.000 2.876 467 V HA 0.779 4.898 4.120 -0.000 0.000 0.312 467 V C -1.362 174.749 176.094 0.028 0.000 1.085 467 V CA -0.786 61.534 62.300 0.032 0.000 0.945 467 V CB 2.184 34.023 31.823 0.027 0.000 1.017 467 V HN 0.869 nan 8.190 nan 0.000 0.428 468 K N 2.844 123.261 120.400 0.029 0.000 2.483 468 K HA 0.562 4.882 4.320 -0.000 0.000 0.256 468 K C -0.783 175.835 176.600 0.029 0.000 0.961 468 K CA 0.097 56.400 56.287 0.027 0.000 0.873 468 K CB 1.574 34.090 32.500 0.026 0.000 1.107 468 K HN 0.603 nan 8.250 nan 0.000 0.432 469 S N 3.483 119.199 115.700 0.026 0.000 2.457 469 S HA 0.533 5.003 4.470 -0.000 0.000 0.289 469 S C -0.970 173.655 174.600 0.043 0.000 1.163 469 S CA -0.608 57.611 58.200 0.031 0.000 1.078 469 S CB 0.552 63.762 63.200 0.017 0.000 0.987 469 S HN 0.351 nan 8.310 nan 0.000 0.482 470 V N 6.445 126.399 119.914 0.067 0.000 2.350 470 V HA 0.456 4.575 4.120 -0.000 0.000 0.285 470 V C -0.360 175.828 176.094 0.157 0.000 1.014 470 V CA -0.663 61.698 62.300 0.102 0.000 0.831 470 V CB 1.354 33.239 31.823 0.104 0.000 1.000 470 V HN 0.720 nan 8.190 nan 0.000 0.433 471 V N 6.428 126.424 119.914 0.137 0.000 2.483 471 V HA 0.752 4.872 4.120 -0.000 0.000 0.295 471 V C -0.421 175.806 176.094 0.222 0.000 1.035 471 V CA -0.536 61.830 62.300 0.110 0.000 0.896 471 V CB 1.383 33.223 31.823 0.029 0.000 0.986 471 V HN 0.843 nan 8.190 nan 0.000 0.447 472 F N 0.834 120.784 119.950 0.001 0.000 2.719 472 F HA 0.656 5.182 4.527 -0.000 0.000 0.309 472 F C -1.210 174.593 175.800 0.004 0.000 1.138 472 F CA -1.141 56.861 58.000 0.002 0.000 0.943 472 F CB 1.327 40.328 39.000 0.002 0.000 1.304 472 F HN 0.370 nan 8.300 nan 0.000 0.445 473 D N 2.898 123.349 120.400 0.084 0.000 2.177 473 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 473 D C 0.048 176.410 176.300 0.103 0.000 1.063 473 D CA 0.031 54.023 54.000 -0.015 0.000 0.867 473 D CB 2.514 43.330 40.800 0.026 0.000 1.168 473 D HN 0.533 nan 8.370 nan 0.000 0.445 474 I N 2.005 122.574 120.570 -0.002 0.000 2.532 474 I HA 0.116 4.285 4.170 -0.000 0.000 0.292 474 I C 0.972 177.130 176.117 0.069 0.000 1.014 474 I CA -0.364 60.987 61.300 0.084 0.000 1.340 474 I CB 0.704 38.713 38.000 0.014 0.000 1.422 474 I HN -0.038 nan 8.210 nan 0.000 0.528 475 K N 0.000 120.449 120.400 0.082 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.319 56.287 0.054 0.000 0.838 475 K CB 0.000 32.532 32.500 0.054 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543