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 1euh_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 AVNFINFTGS 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 0.000 174.677 174.700 -0.038 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 K N 2.817 123.189 120.400 -0.047 0.000 2.402 3 K HA 0.173 4.493 4.320 -0.000 0.000 0.285 3 K C -0.612 175.879 176.600 -0.182 0.000 1.054 3 K CA 0.320 56.501 56.287 -0.177 0.000 1.001 3 K CB 0.221 32.569 32.500 -0.253 0.000 0.946 3 K HN 0.458 nan 8.250 nan 0.000 0.473 4 Q N 4.632 124.313 119.800 -0.199 0.000 2.406 4 Q HA 0.131 4.471 4.340 -0.000 0.000 0.242 4 Q C -0.776 175.131 176.000 -0.156 0.000 1.036 4 Q CA -0.340 55.407 55.803 -0.094 0.000 0.904 4 Q CB 0.367 29.073 28.738 -0.054 0.000 1.244 4 Q HN 0.376 nan 8.270 nan 0.000 0.478 5 Y N 1.360 121.656 120.300 -0.006 0.000 2.326 5 Y HA 0.185 4.735 4.550 -0.000 0.000 0.333 5 Y C 0.530 176.470 175.900 0.068 0.000 1.240 5 Y CA 0.060 58.167 58.100 0.012 0.000 1.365 5 Y CB 0.823 39.297 38.460 0.025 0.000 1.289 5 Y HN 0.289 nan 8.280 nan 0.000 0.548 6 K N 1.511 122.079 120.400 0.281 0.000 2.340 6 K HA 0.347 4.667 4.320 -0.000 0.000 0.244 6 K C -0.940 175.968 176.600 0.513 0.000 0.973 6 K CA -1.189 55.303 56.287 0.342 0.000 0.828 6 K CB 1.282 34.000 32.500 0.363 0.000 1.226 6 K HN 0.551 nan 8.250 nan 0.000 0.437 7 N N 1.004 119.920 118.700 0.360 0.000 2.515 7 N HA 0.096 4.836 4.740 -0.000 0.000 0.279 7 N C -1.229 174.409 175.510 0.213 0.000 1.164 7 N CA -0.143 53.068 53.050 0.267 0.000 0.982 7 N CB 0.646 39.190 38.487 0.095 0.000 1.170 7 N HN 0.429 nan 8.380 nan 0.000 0.474 8 Y N 1.778 121.973 120.300 -0.175 0.000 2.454 8 Y HA 0.333 4.882 4.550 -0.000 0.000 0.345 8 Y C -0.821 174.879 175.900 -0.334 0.000 0.970 8 Y CA -0.550 57.194 58.100 -0.592 0.000 1.204 8 Y CB 0.358 38.342 38.460 -0.793 0.000 1.122 8 Y HN 0.089 nan 8.280 nan 0.000 0.514 9 V N 5.916 125.495 119.914 -0.558 0.000 2.483 9 V HA 0.214 4.334 4.120 -0.000 0.000 0.297 9 V C -0.052 175.775 176.094 -0.446 0.000 1.027 9 V CA -1.387 60.675 62.300 -0.398 0.000 0.855 9 V CB 1.421 33.181 31.823 -0.105 0.000 0.995 9 V HN 0.819 nan 8.190 nan 0.000 0.424 10 N N 3.719 122.140 118.700 -0.466 0.000 2.714 10 N HA -0.204 4.536 4.740 -0.000 0.000 0.252 10 N C 1.121 176.401 175.510 -0.384 0.000 1.014 10 N CA 1.836 54.667 53.050 -0.365 0.000 0.735 10 N CB -0.945 37.398 38.487 -0.239 0.000 0.924 10 N HN 1.726 nan 8.380 nan 0.000 0.540 11 G N -1.335 107.054 108.800 -0.686 0.000 2.168 11 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 11 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 11 G C -0.154 174.510 174.900 -0.393 0.000 0.977 11 G CA 0.799 45.596 45.100 -0.504 0.000 0.659 11 G HN 0.654 nan 8.290 nan 0.000 0.533 12 E N -1.627 118.260 120.200 -0.521 0.000 2.312 12 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 12 E C -0.950 175.497 176.600 -0.256 0.000 0.894 12 E CA -1.096 55.177 56.400 -0.213 0.000 0.773 12 E CB 1.235 30.896 29.700 -0.064 0.000 1.241 12 E HN 0.251 nan 8.360 nan 0.000 0.432 13 W N 1.897 123.276 121.300 0.132 0.000 2.335 13 W HA 0.345 5.005 4.660 -0.000 0.000 0.307 13 W C -0.077 176.490 176.519 0.079 0.000 1.117 13 W CA -0.453 56.989 57.345 0.162 0.000 1.228 13 W CB 0.968 30.533 29.460 0.176 0.000 1.240 13 W HN 0.051 nan 8.180 nan 0.000 0.468 14 K N 4.153 124.715 120.400 0.269 0.000 2.397 14 K HA 0.518 4.837 4.320 -0.000 0.000 0.253 14 K C -0.636 176.048 176.600 0.140 0.000 0.932 14 K CA -0.900 55.476 56.287 0.148 0.000 0.795 14 K CB 2.262 34.797 32.500 0.058 0.000 1.159 14 K HN 0.325 nan 8.250 nan 0.000 0.424 15 L N 1.005 122.286 121.223 0.098 0.000 2.431 15 L HA 0.394 4.734 4.340 -0.000 0.000 0.260 15 L C 0.158 177.051 176.870 0.038 0.000 1.098 15 L CA -0.326 54.558 54.840 0.073 0.000 0.800 15 L CB 1.757 43.846 42.059 0.050 0.000 1.210 15 L HN 0.630 nan 8.230 nan 0.000 0.465 16 S N -0.811 114.905 115.700 0.027 0.000 2.689 16 S HA 0.235 4.704 4.470 -0.000 0.000 0.306 16 S C 0.581 175.182 174.600 0.001 0.000 1.104 16 S CA -0.731 57.472 58.200 0.005 0.000 0.973 16 S CB 1.841 65.042 63.200 0.002 0.000 1.121 16 S HN 0.572 nan 8.310 nan 0.000 0.523 17 E N 0.731 120.925 120.200 -0.010 0.000 2.110 17 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 17 E C -0.116 176.482 176.600 -0.004 0.000 0.988 17 E CA 1.016 57.411 56.400 -0.010 0.000 0.804 17 E CB 0.008 29.698 29.700 -0.017 0.000 0.745 17 E HN 0.468 nan 8.360 nan 0.000 0.458 18 N N 0.277 118.975 118.700 -0.004 0.000 2.404 18 N HA 0.206 4.946 4.740 -0.000 0.000 0.297 18 N C -0.768 174.747 175.510 0.008 0.000 1.163 18 N CA -0.537 52.514 53.050 0.001 0.000 0.864 18 N CB 1.548 40.033 38.487 -0.003 0.000 1.247 18 N HN 0.032 nan 8.380 nan 0.000 0.510 19 E N 0.247 120.455 120.200 0.013 0.000 2.445 19 E HA 0.589 4.939 4.350 -0.000 0.000 0.273 19 E C -1.409 175.203 176.600 0.020 0.000 0.961 19 E CA -0.808 55.603 56.400 0.019 0.000 0.807 19 E CB 1.758 31.471 29.700 0.022 0.000 1.362 19 E HN 0.339 nan 8.360 nan 0.000 0.453 20 I N 1.197 121.779 120.570 0.019 0.000 2.439 20 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 20 I C -0.438 175.674 176.117 -0.009 0.000 1.021 20 I CA -0.949 60.362 61.300 0.019 0.000 1.091 20 I CB 1.789 39.802 38.000 0.021 0.000 1.242 20 I HN 0.314 nan 8.210 nan 0.000 0.439 21 K N 6.103 126.488 120.400 -0.025 0.000 2.298 21 K HA 0.479 4.798 4.320 -0.000 0.000 0.280 21 K C -0.639 175.778 176.600 -0.305 0.000 1.032 21 K CA -0.457 55.720 56.287 -0.183 0.000 0.958 21 K CB 1.287 33.666 32.500 -0.202 0.000 0.978 21 K HN 0.373 nan 8.250 nan 0.000 0.472 22 I N 3.615 123.940 120.570 -0.409 0.000 2.441 22 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 22 I C -0.420 175.403 176.117 -0.489 0.000 0.994 22 I CA -0.763 60.365 61.300 -0.287 0.000 1.144 22 I CB 0.764 38.689 38.000 -0.125 0.000 1.314 22 I HN 0.496 nan 8.210 nan 0.000 0.445 23 Y N 2.406 122.721 120.300 0.024 0.000 2.524 23 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 23 Y C 0.361 176.276 175.900 0.026 0.000 1.012 23 Y CA -1.028 57.088 58.100 0.025 0.000 1.068 23 Y CB 1.228 39.700 38.460 0.020 0.000 1.249 23 Y HN 0.449 nan 8.280 nan 0.000 0.468 24 E N 3.674 123.984 120.200 0.183 0.000 2.299 24 E HA 0.082 4.432 4.350 -0.000 0.000 0.272 24 E C -1.899 174.766 176.600 0.109 0.000 1.043 24 E CA -1.491 54.981 56.400 0.119 0.000 0.895 24 E CB 0.689 30.447 29.700 0.097 0.000 1.011 24 E HN 0.416 nan 8.360 nan 0.000 0.432 25 P HA -0.223 nan 4.420 nan 0.000 0.217 25 P C 0.811 178.145 177.300 0.057 0.000 1.148 25 P CA 1.182 64.321 63.100 0.065 0.000 0.828 25 P CB 0.279 32.016 31.700 0.062 0.000 0.783 26 A N -0.961 121.899 122.820 0.066 0.000 2.123 26 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 26 A C 2.003 179.615 177.584 0.047 0.000 1.152 26 A CA 1.713 53.784 52.037 0.056 0.000 0.728 26 A CB -0.643 18.394 19.000 0.063 0.000 0.814 26 A HN 0.330 nan 8.150 nan 0.000 0.464 27 S N -4.380 111.352 115.700 0.053 0.000 2.648 27 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 27 S C 1.356 175.985 174.600 0.047 0.000 1.082 27 S CA 1.149 59.376 58.200 0.046 0.000 1.116 27 S CB 0.055 63.284 63.200 0.049 0.000 1.040 27 S HN 1.857 nan 8.310 nan 0.000 0.572 28 G N 1.633 110.474 108.800 0.069 0.000 2.176 28 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.253 28 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.253 28 G C 0.372 175.361 174.900 0.149 0.000 0.979 28 G CA 0.049 45.187 45.100 0.063 0.000 0.641 28 G HN 1.471 nan 8.290 nan 0.000 0.530 29 A N 0.150 123.062 122.820 0.153 0.000 2.462 29 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 29 A C 0.568 178.301 177.584 0.250 0.000 1.076 29 A CA 0.653 52.793 52.037 0.171 0.000 0.773 29 A CB 0.306 19.367 19.000 0.101 0.000 1.010 29 A HN 0.686 nan 8.150 nan 0.000 0.493 30 E N 1.477 121.821 120.200 0.240 0.000 2.299 30 E HA 0.148 4.497 4.350 -0.000 0.000 0.272 30 E C 0.331 176.915 176.600 -0.027 0.000 1.043 30 E CA -0.375 56.044 56.400 0.031 0.000 0.895 30 E CB 0.428 30.136 29.700 0.014 0.000 1.011 30 E HN 0.610 nan 8.360 nan 0.000 0.432 31 L N 4.595 125.761 121.223 -0.094 0.000 2.202 31 L HA 0.327 4.667 4.340 -0.000 0.000 0.205 31 L C 0.753 177.637 176.870 0.022 0.000 1.083 31 L CA 1.793 56.622 54.840 -0.019 0.000 0.790 31 L CB 0.119 42.163 42.059 -0.024 0.000 0.942 31 L HN 0.761 nan 8.230 nan 0.000 0.452 32 G N -1.774 107.005 108.800 -0.035 0.000 2.351 32 G HA2 0.353 4.312 3.960 -0.000 0.000 0.279 32 G HA3 0.353 4.312 3.960 -0.000 0.000 0.279 32 G C -1.509 173.398 174.900 0.012 0.000 1.297 32 G CA -0.070 45.074 45.100 0.073 0.000 0.886 32 G HN 0.441 nan 8.290 nan 0.000 0.493 33 S N -1.563 114.213 115.700 0.127 0.000 2.569 33 S HA 0.880 5.349 4.470 -0.000 0.000 0.280 33 S C -0.496 174.194 174.600 0.150 0.000 1.111 33 S CA 0.021 58.263 58.200 0.069 0.000 0.887 33 S CB 1.593 64.809 63.200 0.027 0.000 1.095 33 S HN 2.272 nan 8.310 nan 0.000 0.476 34 V N -1.975 117.986 119.914 0.079 0.000 2.914 34 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 34 V C -3.275 172.856 176.094 0.062 0.000 1.084 34 V CA -2.947 59.407 62.300 0.090 0.000 0.963 34 V CB 1.168 33.014 31.823 0.038 0.000 1.025 34 V HN 0.727 nan 8.190 nan 0.000 0.432 35 P HA 0.380 nan 4.420 nan 0.000 0.271 35 P C -0.597 176.714 177.300 0.019 0.000 1.218 35 P CA 0.150 63.276 63.100 0.043 0.000 0.780 35 P CB 0.808 32.539 31.700 0.053 0.000 0.901 36 A N 4.374 127.199 122.820 0.009 0.000 2.690 36 A HA 0.367 4.687 4.320 -0.000 0.000 0.342 36 A C 0.308 177.883 177.584 -0.016 0.000 1.410 36 A CA -0.535 51.500 52.037 -0.003 0.000 0.958 36 A CB -0.736 18.264 19.000 -0.000 0.000 1.153 36 A HN 0.472 nan 8.150 nan 0.000 0.497 37 M N 1.871 121.456 119.600 -0.024 0.000 2.252 37 M HA 0.093 4.573 4.480 -0.000 0.000 0.329 37 M C 1.110 177.373 176.300 -0.062 0.000 1.101 37 M CA 0.368 55.642 55.300 -0.042 0.000 1.117 37 M CB 0.652 33.220 32.600 -0.053 0.000 1.563 37 M HN 0.796 nan 8.290 nan 0.000 0.445 38 S N 0.154 115.808 115.700 -0.077 0.000 2.693 38 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 38 S C 1.122 175.622 174.600 -0.166 0.000 1.192 38 S CA -0.260 57.873 58.200 -0.110 0.000 0.994 38 S CB 1.257 64.401 63.200 -0.094 0.000 1.012 38 S HN 0.816 nan 8.310 nan 0.000 0.550 39 T N -1.058 113.328 114.554 -0.282 0.000 2.833 39 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 39 T C 1.212 175.762 174.700 -0.249 0.000 1.054 39 T CA 1.425 63.211 62.100 -0.524 0.000 1.135 39 T CB -0.713 67.540 68.868 -1.025 0.000 0.869 39 T HN 0.640 nan 8.240 nan 0.000 0.466 40 E N 1.587 121.697 120.200 -0.149 0.000 2.110 40 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 40 E C 2.292 178.886 176.600 -0.009 0.000 0.988 40 E CA 1.272 57.645 56.400 -0.044 0.000 0.804 40 E CB -0.290 29.381 29.700 -0.048 0.000 0.745 40 E HN 0.711 nan 8.360 nan 0.000 0.458 41 E N -0.189 119.984 120.200 -0.045 0.000 2.150 41 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 41 E C 1.929 178.502 176.600 -0.045 0.000 0.985 41 E CA 0.836 57.222 56.400 -0.024 0.000 0.814 41 E CB 0.128 29.800 29.700 -0.047 0.000 0.752 41 E HN 0.074 nan 8.360 nan 0.000 0.466 42 V N 1.758 121.610 119.914 -0.105 0.000 2.453 42 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 42 V C 1.629 177.531 176.094 -0.321 0.000 1.048 42 V CA 1.653 63.794 62.300 -0.264 0.000 1.049 42 V CB -0.348 31.382 31.823 -0.155 0.000 0.672 42 V HN 0.193 nan 8.190 nan 0.000 0.457 43 D N -0.820 119.575 120.400 -0.008 0.000 2.123 43 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 43 D C 1.917 178.249 176.300 0.053 0.000 0.992 43 D CA 1.600 55.671 54.000 0.119 0.000 0.833 43 D CB -0.236 40.706 40.800 0.235 0.000 0.954 43 D HN 0.590 nan 8.370 nan 0.000 0.455 44 Y N 1.229 121.490 120.300 -0.064 0.000 2.181 44 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 44 Y C 2.292 178.134 175.900 -0.098 0.000 1.146 44 Y CA 1.045 59.105 58.100 -0.067 0.000 1.164 44 Y CB -0.081 38.334 38.460 -0.074 0.000 0.982 44 Y HN -0.224 nan 8.280 nan 0.000 0.515 45 V N -0.397 119.399 119.914 -0.196 0.000 2.287 45 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 45 V C 2.033 178.027 176.094 -0.168 0.000 1.053 45 V CA 2.096 64.239 62.300 -0.262 0.000 1.027 45 V CB -0.958 30.699 31.823 -0.278 0.000 0.646 45 V HN 0.433 nan 8.190 nan 0.000 0.447 46 Y N 0.515 120.665 120.300 -0.250 0.000 2.200 46 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 46 Y C 2.551 178.311 175.900 -0.234 0.000 1.137 46 Y CA 0.712 58.647 58.100 -0.275 0.000 1.163 46 Y CB -1.429 36.771 38.460 -0.433 0.000 0.988 46 Y HN 0.223 nan 8.280 nan 0.000 0.518 47 A N -0.680 122.106 122.820 -0.057 0.000 1.930 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 47 A C 2.505 179.975 177.584 -0.190 0.000 1.175 47 A CA 1.867 53.846 52.037 -0.097 0.000 0.627 47 A CB -0.873 18.082 19.000 -0.074 0.000 0.815 47 A HN 0.384 nan 8.150 nan 0.000 0.443 48 S N 0.031 115.522 115.700 -0.347 0.000 2.368 48 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 48 S C 2.318 176.779 174.600 -0.232 0.000 1.029 48 S CA 1.152 59.131 58.200 -0.368 0.000 0.988 48 S CB -0.470 62.400 63.200 -0.549 0.000 0.838 48 S HN 0.789 nan 8.310 nan 0.000 0.462 49 A N 2.122 124.823 122.820 -0.198 0.000 1.877 49 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 49 A C 2.093 179.606 177.584 -0.118 0.000 1.186 49 A CA 1.256 53.197 52.037 -0.160 0.000 0.620 49 A CB -0.381 18.540 19.000 -0.133 0.000 0.822 49 A HN 0.207 nan 8.150 nan 0.000 0.443 50 K N 0.038 120.379 120.400 -0.099 0.000 2.097 50 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 50 K C 2.003 178.573 176.600 -0.051 0.000 1.049 50 K CA 1.467 57.713 56.287 -0.068 0.000 0.933 50 K CB -0.326 32.141 32.500 -0.055 0.000 0.717 50 K HN 0.536 nan 8.250 nan 0.000 0.442 51 K N 0.625 120.985 120.400 -0.066 0.000 2.097 51 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 51 K C 1.804 178.382 176.600 -0.037 0.000 1.050 51 K CA 1.167 57.424 56.287 -0.049 0.000 0.938 51 K CB 0.071 32.532 32.500 -0.065 0.000 0.718 51 K HN 0.054 nan 8.250 nan 0.000 0.442 52 A N 0.999 123.784 122.820 -0.058 0.000 2.072 52 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 52 A C 2.011 179.609 177.584 0.024 0.000 1.156 52 A CA 0.530 52.545 52.037 -0.036 0.000 0.701 52 A CB -0.266 18.675 19.000 -0.097 0.000 0.816 52 A HN 0.337 nan 8.150 nan 0.000 0.458 53 Q N 0.319 120.129 119.800 0.016 0.000 2.061 53 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 53 Q C -0.682 175.387 176.000 0.115 0.000 0.984 53 Q CA 2.282 58.134 55.803 0.082 0.000 0.846 53 Q CB -1.205 27.556 28.738 0.038 0.000 0.902 53 Q HN 0.428 nan 8.270 nan 0.000 0.421 54 P HA -0.122 nan 4.420 nan 0.000 0.215 54 P C 0.868 178.203 177.300 0.058 0.000 1.157 54 P CA 2.239 65.367 63.100 0.047 0.000 0.868 54 P CB -0.340 31.375 31.700 0.026 0.000 0.788 55 A N -1.394 121.475 122.820 0.081 0.000 1.969 55 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 55 A C 2.194 179.864 177.584 0.143 0.000 1.169 55 A CA 0.982 53.074 52.037 0.091 0.000 0.635 55 A CB -1.800 17.256 19.000 0.094 0.000 0.810 55 A HN 0.322 nan 8.150 nan 0.000 0.445 56 W N 0.735 122.017 121.300 -0.030 0.000 2.407 56 W HA -0.131 4.529 4.660 -0.000 0.000 0.305 56 W C 2.306 178.794 176.519 -0.053 0.000 1.196 56 W CA 1.466 58.792 57.345 -0.033 0.000 1.311 56 W CB -0.198 29.237 29.460 -0.041 0.000 1.135 56 W HN 0.383 nan 8.180 nan 0.000 0.514 57 R N 0.947 121.434 120.500 -0.023 0.000 2.152 57 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 57 R C 2.171 178.349 176.300 -0.204 0.000 1.117 57 R CA 1.578 57.581 56.100 -0.163 0.000 0.981 57 R CB -0.573 29.700 30.300 -0.047 0.000 0.870 57 R HN 0.098 nan 8.270 nan 0.000 0.451 58 A N 1.244 123.993 122.820 -0.119 0.000 2.066 58 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 58 A C 1.100 178.599 177.584 -0.143 0.000 1.157 58 A CA 0.375 52.350 52.037 -0.103 0.000 0.670 58 A CB -0.232 18.743 19.000 -0.040 0.000 0.804 58 A HN 0.235 nan 8.150 nan 0.000 0.453 59 L N 0.767 121.868 121.223 -0.203 0.000 2.476 59 L HA 0.168 4.508 4.340 -0.000 0.000 0.264 59 L C 1.176 177.878 176.870 -0.280 0.000 1.224 59 L CA -0.233 54.478 54.840 -0.215 0.000 0.821 59 L CB 0.478 42.370 42.059 -0.278 0.000 1.101 59 L HN 0.416 nan 8.230 nan 0.000 0.488 60 S N -0.533 115.046 115.700 -0.202 0.000 2.614 60 S HA 0.125 4.595 4.470 -0.000 0.000 0.265 60 S C 0.807 175.274 174.600 -0.222 0.000 1.303 60 S CA -0.448 57.649 58.200 -0.172 0.000 1.000 60 S CB 0.478 63.638 63.200 -0.067 0.000 0.935 60 S HN 0.430 nan 8.310 nan 0.000 0.551 61 Y N 0.543 120.771 120.300 -0.121 0.000 2.181 61 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 61 Y C 2.183 178.021 175.900 -0.103 0.000 1.146 61 Y CA 1.420 59.447 58.100 -0.122 0.000 1.164 61 Y CB -0.373 38.033 38.460 -0.089 0.000 0.982 61 Y HN 0.714 nan 8.280 nan 0.000 0.515 62 I N -0.006 120.611 120.570 0.078 0.000 2.286 62 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 62 I C 1.886 177.994 176.117 -0.015 0.000 1.115 62 I CA 1.576 62.894 61.300 0.031 0.000 1.392 62 I CB -0.108 37.903 38.000 0.019 0.000 1.065 62 I HN 0.314 nan 8.210 nan 0.000 0.418 63 E N 0.302 120.466 120.200 -0.060 0.000 2.072 63 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 63 E C 2.284 178.846 176.600 -0.064 0.000 0.985 63 E CA 0.985 57.326 56.400 -0.099 0.000 0.801 63 E CB -0.043 29.596 29.700 -0.103 0.000 0.750 63 E HN 0.485 nan 8.360 nan 0.000 0.452 64 R N 0.247 120.679 120.500 -0.114 0.000 2.115 64 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 64 R C 2.301 178.654 176.300 0.087 0.000 1.100 64 R CA 0.917 56.973 56.100 -0.074 0.000 0.980 64 R CB -0.150 29.919 30.300 -0.385 0.000 0.875 64 R HN 0.086 nan 8.270 nan 0.000 0.445 65 A N 1.219 124.046 122.820 0.010 0.000 1.930 65 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 65 A C 2.338 179.881 177.584 -0.069 0.000 1.175 65 A CA 1.460 53.454 52.037 -0.071 0.000 0.627 65 A CB -0.439 18.529 19.000 -0.053 0.000 0.815 65 A HN 0.363 nan 8.150 nan 0.000 0.443 66 A N -1.227 121.608 122.820 0.026 0.000 1.902 66 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 66 A C 2.093 179.694 177.584 0.029 0.000 1.181 66 A CA 1.523 53.581 52.037 0.034 0.000 0.623 66 A CB -0.846 18.100 19.000 -0.091 0.000 0.818 66 A HN 0.620 nan 8.150 nan 0.000 0.443 67 Y N -0.089 120.262 120.300 0.085 0.000 2.145 67 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 67 Y C 2.306 178.229 175.900 0.039 0.000 1.145 67 Y CA 1.418 59.585 58.100 0.112 0.000 1.148 67 Y CB -0.245 38.374 38.460 0.265 0.000 0.981 67 Y HN 0.185 nan 8.280 nan 0.000 0.507 68 L N -1.113 120.218 121.223 0.179 0.000 2.083 68 L HA -0.276 4.064 4.340 -0.000 0.000 0.209 68 L C 2.370 179.202 176.870 -0.063 0.000 1.083 68 L CA 1.073 55.919 54.840 0.010 0.000 0.752 68 L CB -0.660 41.385 42.059 -0.023 0.000 0.899 68 L HN 0.389 nan 8.230 nan 0.000 0.433 69 H N -0.122 118.960 119.070 0.019 0.000 2.353 69 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 69 H C 2.213 177.519 175.328 -0.037 0.000 1.090 69 H CA 1.424 57.463 56.048 -0.015 0.000 1.327 69 H CB 0.003 29.757 29.762 -0.015 0.000 1.383 69 H HN 0.100 nan 8.280 nan 0.000 0.508 70 K N 0.909 121.368 120.400 0.098 0.000 2.057 70 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 70 K C 2.260 178.832 176.600 -0.046 0.000 1.049 70 K CA 0.952 57.257 56.287 0.031 0.000 0.931 70 K CB -0.624 31.907 32.500 0.050 0.000 0.714 70 K HN 0.012 nan 8.250 nan 0.000 0.440 71 V N 0.857 120.695 119.914 -0.125 0.000 2.287 71 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 71 V C 2.330 178.279 176.094 -0.243 0.000 1.053 71 V CA 2.131 64.237 62.300 -0.322 0.000 1.027 71 V CB -0.968 30.445 31.823 -0.684 0.000 0.646 71 V HN 0.490 nan 8.190 nan 0.000 0.447 72 A N -0.192 122.539 122.820 -0.149 0.000 1.902 72 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 72 A C 1.979 179.531 177.584 -0.054 0.000 1.181 72 A CA 2.045 54.032 52.037 -0.083 0.000 0.623 72 A CB -0.645 18.350 19.000 -0.007 0.000 0.818 72 A HN 0.560 nan 8.150 nan 0.000 0.443 73 D N 0.092 120.472 120.400 -0.033 0.000 2.117 73 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 73 D C 1.815 178.093 176.300 -0.037 0.000 0.987 73 D CA 1.211 55.196 54.000 -0.026 0.000 0.829 73 D CB -0.377 40.414 40.800 -0.015 0.000 0.961 73 D HN 0.543 nan 8.370 nan 0.000 0.460 74 I N 0.467 121.004 120.570 -0.055 0.000 2.286 74 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 74 I C 2.369 178.455 176.117 -0.052 0.000 1.115 74 I CA 0.590 61.858 61.300 -0.053 0.000 1.392 74 I CB -0.111 37.846 38.000 -0.072 0.000 1.065 74 I HN -0.021 nan 8.210 nan 0.000 0.418 75 L N -0.468 120.711 121.223 -0.073 0.000 2.046 75 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 75 L C 2.678 179.526 176.870 -0.036 0.000 1.077 75 L CA 1.038 55.843 54.840 -0.057 0.000 0.747 75 L CB -0.458 41.556 42.059 -0.074 0.000 0.896 75 L HN 0.271 nan 8.230 nan 0.000 0.432 76 M N -0.628 118.951 119.600 -0.035 0.000 2.117 76 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 76 M C 2.345 178.635 176.300 -0.017 0.000 1.065 76 M CA 1.555 56.840 55.300 -0.025 0.000 1.114 76 M CB -1.234 31.352 32.600 -0.022 0.000 1.361 76 M HN 0.232 nan 8.290 nan 0.000 0.408 77 R N 0.322 120.812 120.500 -0.016 0.000 2.096 77 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 77 R C 0.174 176.474 176.300 -0.001 0.000 1.127 77 R CA 1.411 57.506 56.100 -0.008 0.000 0.968 77 R CB 0.064 30.358 30.300 -0.010 0.000 0.861 77 R HN 0.272 nan 8.270 nan 0.000 0.440 78 D N 0.276 120.674 120.400 -0.003 0.000 2.463 78 D HA -0.007 4.632 4.640 -0.000 0.000 0.224 78 D C 0.979 177.286 176.300 0.011 0.000 1.174 78 D CA 0.106 54.110 54.000 0.008 0.000 0.829 78 D CB 0.602 41.407 40.800 0.008 0.000 0.993 78 D HN 0.435 nan 8.370 nan 0.000 0.497 79 K N 0.646 121.047 120.400 0.001 0.000 2.103 79 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 79 K C 1.171 177.772 176.600 0.003 0.000 1.048 79 K CA 1.129 57.410 56.287 -0.011 0.000 0.930 79 K CB 0.067 32.550 32.500 -0.029 0.000 0.716 79 K HN -0.105 nan 8.250 nan 0.000 0.444 80 E N 1.393 121.621 120.200 0.047 0.000 2.072 80 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 80 E C 1.944 178.635 176.600 0.153 0.000 0.982 80 E CA 1.091 57.572 56.400 0.136 0.000 0.803 80 E CB -0.012 29.779 29.700 0.152 0.000 0.755 80 E HN 0.369 nan 8.360 nan 0.000 0.453 81 K N 0.736 121.190 120.400 0.090 0.000 2.026 81 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 81 K C 1.981 178.629 176.600 0.081 0.000 1.048 81 K CA 1.361 57.695 56.287 0.078 0.000 0.929 81 K CB -0.142 32.388 32.500 0.051 0.000 0.713 81 K HN 0.099 nan 8.250 nan 0.000 0.439 82 I N 0.452 121.056 120.570 0.058 0.000 2.286 82 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 82 I C 2.513 178.655 176.117 0.041 0.000 1.104 82 I CA 1.190 62.518 61.300 0.046 0.000 1.397 82 I CB -0.592 37.427 38.000 0.030 0.000 1.072 82 I HN 0.361 nan 8.210 nan 0.000 0.417 83 G N 0.739 109.551 108.800 0.019 0.000 2.442 83 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.219 83 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.219 83 G C 1.873 176.836 174.900 0.105 0.000 1.141 83 G CA 0.890 45.964 45.100 -0.043 0.000 0.763 83 G HN 0.485 nan 8.290 nan 0.000 0.554 84 A N 0.706 123.689 122.820 0.271 0.000 1.877 84 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 84 A C 2.408 180.085 177.584 0.155 0.000 1.186 84 A CA 1.362 53.578 52.037 0.298 0.000 0.620 84 A CB -0.335 18.779 19.000 0.189 0.000 0.822 84 A HN 0.382 nan 8.150 nan 0.000 0.443 85 I N -1.003 119.628 120.570 0.102 0.000 2.286 85 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 85 I C 2.392 178.537 176.117 0.047 0.000 1.104 85 I CA 0.895 62.233 61.300 0.063 0.000 1.397 85 I CB -0.197 37.828 38.000 0.042 0.000 1.072 85 I HN 0.386 nan 8.210 nan 0.000 0.417 86 L N 0.283 121.529 121.223 0.040 0.000 2.046 86 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 86 L C 2.614 179.500 176.870 0.026 0.000 1.077 86 L CA 1.955 56.807 54.840 0.020 0.000 0.747 86 L CB -0.756 41.299 42.059 -0.007 0.000 0.896 86 L HN 0.141 nan 8.230 nan 0.000 0.432 87 S N -0.810 114.919 115.700 0.048 0.000 2.359 87 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 87 S C 2.089 176.740 174.600 0.084 0.000 1.035 87 S CA 1.774 60.015 58.200 0.069 0.000 1.018 87 S CB -0.200 63.099 63.200 0.165 0.000 0.876 87 S HN 0.570 nan 8.310 nan 0.000 0.448 88 K N 0.399 120.850 120.400 0.085 0.000 2.057 88 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 88 K C 2.342 178.987 176.600 0.076 0.000 1.050 88 K CA 1.419 57.753 56.287 0.077 0.000 0.935 88 K CB -0.213 32.327 32.500 0.066 0.000 0.715 88 K HN 0.513 nan 8.250 nan 0.000 0.439 89 E N 0.773 121.011 120.200 0.064 0.000 2.106 89 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 89 E C 1.203 177.866 176.600 0.105 0.000 0.984 89 E CA 1.356 57.795 56.400 0.065 0.000 0.806 89 E CB 0.376 30.097 29.700 0.035 0.000 0.750 89 E HN 0.198 nan 8.360 nan 0.000 0.458 90 V N -3.301 116.692 119.914 0.132 0.000 3.176 90 V HA 0.597 4.717 4.120 -0.000 0.000 0.332 90 V C 0.408 176.663 176.094 0.269 0.000 1.414 90 V CA 0.082 62.518 62.300 0.227 0.000 1.133 90 V CB -0.030 31.970 31.823 0.295 0.000 1.088 90 V HN 0.203 nan 8.190 nan 0.000 0.473 91 A N 0.285 123.215 122.820 0.183 0.000 2.745 91 A HA -0.274 4.046 4.320 -0.000 0.000 0.296 91 A C 0.455 178.192 177.584 0.253 0.000 1.500 91 A CA 1.777 53.925 52.037 0.184 0.000 0.766 91 A CB -1.923 17.174 19.000 0.161 0.000 1.030 91 A HN 0.965 nan 8.150 nan 0.000 0.489 92 K N 0.275 120.761 120.400 0.144 0.000 2.182 92 K HA 0.521 4.840 4.320 -0.000 0.000 0.262 92 K C 0.815 177.410 176.600 -0.010 0.000 0.957 92 K CA 0.017 56.292 56.287 -0.019 0.000 0.842 92 K CB 1.084 33.369 32.500 -0.359 0.000 1.099 92 K HN 0.866 nan 8.250 nan 0.000 0.438 93 G N 2.834 111.631 108.800 -0.005 0.000 2.287 93 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 93 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 93 G C 0.390 175.303 174.900 0.020 0.000 1.258 93 G CA 0.056 45.175 45.100 0.032 0.000 0.884 93 G HN 0.891 nan 8.290 nan 0.000 0.518 94 Y N 1.888 122.176 120.300 -0.019 0.000 2.081 94 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 94 Y C 2.754 178.637 175.900 -0.028 0.000 1.163 94 Y CA 2.436 60.524 58.100 -0.021 0.000 1.135 94 Y CB 0.006 38.461 38.460 -0.008 0.000 0.970 94 Y HN 0.581 nan 8.280 nan 0.000 0.498 95 K N -0.625 119.686 120.400 -0.147 0.000 2.097 95 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 95 K C 2.508 178.977 176.600 -0.219 0.000 1.049 95 K CA 1.370 57.527 56.287 -0.217 0.000 0.933 95 K CB -0.372 32.109 32.500 -0.032 0.000 0.717 95 K HN 0.255 nan 8.250 nan 0.000 0.442 96 S N 0.557 116.161 115.700 -0.160 0.000 2.383 96 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 96 S C 2.023 176.501 174.600 -0.204 0.000 1.026 96 S CA 1.075 59.180 58.200 -0.158 0.000 0.981 96 S CB -0.117 62.989 63.200 -0.157 0.000 0.818 96 S HN 0.373 nan 8.310 nan 0.000 0.472 97 A N 0.726 123.399 122.820 -0.245 0.000 1.898 97 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 97 A C 2.290 179.731 177.584 -0.238 0.000 1.181 97 A CA 1.641 53.539 52.037 -0.232 0.000 0.620 97 A CB -0.953 17.930 19.000 -0.194 0.000 0.819 97 A HN 0.439 nan 8.150 nan 0.000 0.442 98 V N -0.153 119.544 119.914 -0.362 0.000 2.407 98 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 98 V C 2.748 178.738 176.094 -0.174 0.000 1.055 98 V CA 2.213 64.335 62.300 -0.297 0.000 1.049 98 V CB -0.732 30.846 31.823 -0.408 0.000 0.662 98 V HN 0.544 nan 8.190 nan 0.000 0.455 99 S N -0.641 114.961 115.700 -0.162 0.000 2.382 99 S HA -0.256 4.214 4.470 -0.000 0.000 0.228 99 S C 2.015 176.569 174.600 -0.078 0.000 1.027 99 S CA 1.793 59.930 58.200 -0.105 0.000 0.991 99 S CB -0.249 62.896 63.200 -0.093 0.000 0.823 99 S HN 0.771 nan 8.310 nan 0.000 0.469 100 E N 0.780 120.935 120.200 -0.074 0.000 2.077 100 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 100 E C 1.889 178.471 176.600 -0.029 0.000 0.989 100 E CA 1.374 57.759 56.400 -0.024 0.000 0.800 100 E CB -0.056 29.636 29.700 -0.013 0.000 0.746 100 E HN 0.301 nan 8.360 nan 0.000 0.452 101 V N 0.534 120.419 119.914 -0.049 0.000 2.343 101 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 101 V C 2.443 178.512 176.094 -0.042 0.000 1.051 101 V CA 1.458 63.735 62.300 -0.038 0.000 1.036 101 V CB -0.330 31.467 31.823 -0.045 0.000 0.654 101 V HN 0.219 nan 8.190 nan 0.000 0.451 102 V N 0.025 119.908 119.914 -0.053 0.000 2.295 102 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 102 V C 2.567 178.634 176.094 -0.046 0.000 1.049 102 V CA 2.476 64.747 62.300 -0.048 0.000 1.024 102 V CB -0.788 31.003 31.823 -0.054 0.000 0.648 102 V HN 0.485 nan 8.190 nan 0.000 0.447 103 R N -0.300 120.168 120.500 -0.053 0.000 2.120 103 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 103 R C 2.274 178.543 176.300 -0.052 0.000 1.123 103 R CA 1.900 57.962 56.100 -0.063 0.000 0.975 103 R CB -0.329 29.923 30.300 -0.080 0.000 0.866 103 R HN 0.577 nan 8.270 nan 0.000 0.446 104 T N 0.278 114.810 114.554 -0.038 0.000 2.777 104 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 104 T C 1.806 176.491 174.700 -0.024 0.000 1.040 104 T CA 1.252 63.336 62.100 -0.026 0.000 1.141 104 T CB -0.214 68.645 68.868 -0.013 0.000 0.868 104 T HN 0.419 nan 8.240 nan 0.000 0.444 105 A N 1.635 124.437 122.820 -0.030 0.000 1.933 105 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 105 A C 2.205 179.790 177.584 0.003 0.000 1.175 105 A CA 1.536 53.558 52.037 -0.026 0.000 0.628 105 A CB -0.512 18.470 19.000 -0.029 0.000 0.814 105 A HN 0.563 nan 8.150 nan 0.000 0.444 106 E N -0.583 119.615 120.200 -0.003 0.000 2.051 106 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 106 E C 1.949 178.575 176.600 0.043 0.000 0.991 106 E CA 1.243 57.652 56.400 0.015 0.000 0.799 106 E CB -0.262 29.422 29.700 -0.027 0.000 0.748 106 E HN 0.708 nan 8.360 nan 0.000 0.449 107 I N 0.938 121.513 120.570 0.008 0.000 2.315 107 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 107 I C 2.107 178.271 176.117 0.078 0.000 1.117 107 I CA 1.029 62.347 61.300 0.030 0.000 1.404 107 I CB 0.085 38.075 38.000 -0.016 0.000 1.071 107 I HN 0.106 nan 8.210 nan 0.000 0.419 108 I N 0.836 121.432 120.570 0.044 0.000 2.226 108 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 108 I C 1.990 178.124 176.117 0.028 0.000 1.100 108 I CA 1.919 63.239 61.300 0.033 0.000 1.374 108 I CB -0.609 37.383 38.000 -0.013 0.000 1.057 108 I HN 0.339 nan 8.210 nan 0.000 0.413 109 N N -0.303 118.442 118.700 0.074 0.000 2.142 109 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 109 N C 1.936 177.528 175.510 0.137 0.000 1.023 109 N CA 0.960 54.093 53.050 0.138 0.000 0.852 109 N CB -0.162 38.452 38.487 0.211 0.000 0.998 109 N HN 0.252 nan 8.380 nan 0.000 0.424 110 Y N 1.411 121.729 120.300 0.028 0.000 2.181 110 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 110 Y C 2.298 178.199 175.900 0.001 0.000 1.146 110 Y CA 1.403 59.513 58.100 0.017 0.000 1.164 110 Y CB -0.264 38.195 38.460 -0.002 0.000 0.982 110 Y HN 0.045 nan 8.280 nan 0.000 0.515 111 A N 0.043 122.952 122.820 0.149 0.000 1.933 111 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 111 A C 2.379 179.952 177.584 -0.018 0.000 1.175 111 A CA 1.632 53.713 52.037 0.072 0.000 0.628 111 A CB -1.374 17.678 19.000 0.087 0.000 0.814 111 A HN 0.549 nan 8.150 nan 0.000 0.444 112 A N -0.331 122.447 122.820 -0.070 0.000 1.877 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 112 A C 1.974 179.485 177.584 -0.122 0.000 1.186 112 A CA 1.755 53.695 52.037 -0.162 0.000 0.620 112 A CB -0.399 18.303 19.000 -0.497 0.000 0.822 112 A HN 0.438 nan 8.150 nan 0.000 0.443 113 E N -0.646 119.489 120.200 -0.108 0.000 2.152 113 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 113 E C 1.950 178.442 176.600 -0.179 0.000 0.983 113 E CA 1.289 57.627 56.400 -0.103 0.000 0.818 113 E CB -0.243 29.397 29.700 -0.099 0.000 0.758 113 E HN 0.737 nan 8.360 nan 0.000 0.467 114 E N 0.593 120.649 120.200 -0.239 0.000 2.047 114 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 114 E C 2.094 178.607 176.600 -0.146 0.000 0.987 114 E CA 1.516 57.784 56.400 -0.219 0.000 0.799 114 E CB -0.725 28.867 29.700 -0.180 0.000 0.752 114 E HN 0.224 nan 8.360 nan 0.000 0.449 115 G N 0.822 109.564 108.800 -0.097 0.000 2.462 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 115 G C 1.436 176.226 174.900 -0.182 0.000 1.121 115 G CA 1.168 46.224 45.100 -0.074 0.000 0.758 115 G HN 0.421 nan 8.290 nan 0.000 0.559 116 L N -2.714 118.405 121.223 -0.174 0.000 2.591 116 L HA 0.464 4.804 4.340 -0.000 0.000 0.228 116 L C 1.736 178.412 176.870 -0.324 0.000 1.133 116 L CA 0.333 55.004 54.840 -0.283 0.000 0.880 116 L CB 0.267 42.278 42.059 -0.080 0.000 1.033 116 L HN -0.078 nan 8.230 nan 0.000 0.450 117 R N -0.038 120.307 120.500 -0.259 0.000 2.652 117 R HA 0.381 4.721 4.340 -0.000 0.000 0.372 117 R C -0.275 175.904 176.300 -0.202 0.000 1.104 117 R CA -0.255 55.721 56.100 -0.206 0.000 1.072 117 R CB 0.415 30.624 30.300 -0.152 0.000 1.367 117 R HN 0.254 nan 8.270 nan 0.000 0.577 118 M N 2.046 121.482 119.600 -0.272 0.000 2.923 118 M HA 0.183 4.663 4.480 -0.000 0.000 0.311 118 M C -0.292 175.898 176.300 -0.183 0.000 1.376 118 M CA 0.227 55.406 55.300 -0.202 0.000 1.468 118 M CB -0.023 32.466 32.600 -0.185 0.000 1.151 118 M HN 0.065 nan 8.290 nan 0.000 0.517 119 E N 0.616 120.738 120.200 -0.129 0.000 2.409 119 E HA 0.435 4.784 4.350 -0.000 0.000 0.257 119 E C 0.862 177.431 176.600 -0.052 0.000 1.150 119 E CA -0.251 56.095 56.400 -0.090 0.000 0.942 119 E CB 0.912 30.571 29.700 -0.068 0.000 0.979 119 E HN 0.649 nan 8.360 nan 0.000 0.447 120 G N 0.333 109.114 108.800 -0.030 0.000 2.642 120 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 120 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 120 G C -0.893 174.004 174.900 -0.005 0.000 1.345 120 G CA -0.540 44.554 45.100 -0.008 0.000 1.043 120 G HN 0.623 nan 8.290 nan 0.000 0.528 121 E N -2.115 118.087 120.200 0.003 0.000 2.408 121 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 121 E C -1.761 174.842 176.600 0.004 0.000 0.935 121 E CA -0.931 55.469 56.400 0.002 0.000 0.775 121 E CB 2.278 31.978 29.700 -0.000 0.000 1.277 121 E HN 0.245 nan 8.360 nan 0.000 0.455 122 V N 2.118 122.032 119.914 -0.001 0.000 2.384 122 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 122 V C -0.742 175.341 176.094 -0.019 0.000 1.020 122 V CA -0.774 61.520 62.300 -0.009 0.000 0.850 122 V CB 0.849 32.668 31.823 -0.006 0.000 0.987 122 V HN 0.523 nan 8.190 nan 0.000 0.436 123 L N 4.408 125.612 121.223 -0.032 0.000 2.325 123 L HA 0.591 4.930 4.340 -0.000 0.000 0.278 123 L C 0.249 177.090 176.870 -0.047 0.000 1.023 123 L CA -0.212 54.610 54.840 -0.030 0.000 0.811 123 L CB 1.623 43.666 42.059 -0.027 0.000 1.249 123 L HN 0.543 nan 8.230 nan 0.000 0.431 124 E N 1.411 121.595 120.200 -0.028 0.000 2.156 124 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 124 E C 0.683 177.279 176.600 -0.007 0.000 0.965 124 E CA -0.145 56.237 56.400 -0.030 0.000 0.789 124 E CB 1.761 31.452 29.700 -0.014 0.000 1.098 124 E HN 0.785 nan 8.360 nan 0.000 0.397 125 G N 2.681 111.469 108.800 -0.020 0.000 2.422 125 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 125 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 125 G C 1.283 176.215 174.900 0.054 0.000 1.140 125 G CA 0.642 45.750 45.100 0.014 0.000 0.775 125 G HN 0.589 nan 8.290 nan 0.000 0.545 126 G N 0.382 109.197 108.800 0.025 0.000 2.586 126 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.215 126 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.215 126 G C 1.840 176.759 174.900 0.032 0.000 1.128 126 G CA 1.106 46.221 45.100 0.024 0.000 0.774 126 G HN 0.404 nan 8.290 nan 0.000 0.543 127 S N -0.658 115.075 115.700 0.055 0.000 2.436 127 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 127 S C 1.596 176.251 174.600 0.093 0.000 1.014 127 S CA 0.325 58.562 58.200 0.061 0.000 0.950 127 S CB -0.116 63.126 63.200 0.070 0.000 0.784 127 S HN 0.466 nan 8.310 nan 0.000 0.504 128 F N 1.767 121.707 119.950 -0.016 0.000 2.453 128 F HA 0.253 4.779 4.527 -0.000 0.000 0.284 128 F C 0.484 176.277 175.800 -0.012 0.000 1.065 128 F CA 0.105 58.097 58.000 -0.013 0.000 1.411 128 F CB 0.624 39.616 39.000 -0.013 0.000 1.131 128 F HN 0.094 nan 8.300 nan 0.000 0.582 129 E N -0.674 119.602 120.200 0.127 0.000 2.321 129 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 129 E C 0.049 176.669 176.600 0.032 0.000 0.902 129 E CA -0.273 56.154 56.400 0.045 0.000 0.758 129 E CB 1.656 31.428 29.700 0.119 0.000 1.213 129 E HN 0.038 nan 8.360 nan 0.000 0.426 130 A N 3.302 126.122 122.820 0.001 0.000 1.917 130 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 130 A C 2.217 179.807 177.584 0.009 0.000 1.182 130 A CA 2.270 54.307 52.037 0.000 0.000 0.633 130 A CB -0.994 18.000 19.000 -0.010 0.000 0.819 130 A HN 0.868 nan 8.150 nan 0.000 0.448 131 A N -1.085 121.744 122.820 0.016 0.000 2.070 131 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 131 A C 1.949 179.544 177.584 0.018 0.000 1.159 131 A CA 1.672 53.719 52.037 0.017 0.000 0.656 131 A CB -0.408 18.604 19.000 0.020 0.000 0.800 131 A HN 0.403 nan 8.150 nan 0.000 0.453 132 S N -0.515 115.201 115.700 0.026 0.000 2.583 132 S HA 0.071 4.541 4.470 -0.000 0.000 0.239 132 S C 1.428 176.030 174.600 0.003 0.000 0.966 132 S CA 0.222 58.432 58.200 0.018 0.000 0.973 132 S CB 0.064 63.285 63.200 0.034 0.000 0.794 132 S HN 0.823 nan 8.310 nan 0.000 0.463 133 K N 1.392 121.794 120.400 0.002 0.000 2.280 133 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 133 K C 1.301 177.887 176.600 -0.022 0.000 1.047 133 K CA 0.970 57.253 56.287 -0.007 0.000 0.942 133 K CB -0.024 32.474 32.500 -0.003 0.000 0.739 133 K HN -0.000 nan 8.250 nan 0.000 0.457 134 K N 1.310 121.696 120.400 -0.023 0.000 2.393 134 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 134 K C 0.081 176.635 176.600 -0.076 0.000 1.026 134 K CA 0.180 56.447 56.287 -0.034 0.000 1.064 134 K CB 0.415 32.910 32.500 -0.009 0.000 0.833 134 K HN 0.161 nan 8.250 nan 0.000 0.521 135 K N 1.342 121.694 120.400 -0.080 0.000 2.227 135 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 135 K C -0.915 175.576 176.600 -0.182 0.000 1.041 135 K CA -0.304 55.907 56.287 -0.127 0.000 0.905 135 K CB 0.508 32.967 32.500 -0.070 0.000 1.068 135 K HN -0.209 nan 8.250 nan 0.000 0.470 136 I N 2.745 123.114 120.570 -0.335 0.000 2.689 136 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 136 I C -0.871 175.048 176.117 -0.331 0.000 1.059 136 I CA -0.413 60.682 61.300 -0.341 0.000 1.055 136 I CB 2.185 39.922 38.000 -0.438 0.000 1.243 136 I HN 0.667 nan 8.210 nan 0.000 0.425 137 A N 5.498 128.214 122.820 -0.174 0.000 2.291 137 A HA 0.743 5.062 4.320 -0.000 0.000 0.311 137 A C -1.017 176.544 177.584 -0.038 0.000 1.224 137 A CA -0.548 51.435 52.037 -0.089 0.000 0.821 137 A CB 0.846 19.814 19.000 -0.054 0.000 1.172 137 A HN 0.405 nan 8.150 nan 0.000 0.494 138 V N 4.124 124.054 119.914 0.026 0.000 2.334 138 V HA 0.288 4.408 4.120 -0.000 0.000 0.267 138 V C -0.165 175.961 176.094 0.053 0.000 1.040 138 V CA -0.274 62.065 62.300 0.066 0.000 0.866 138 V CB 0.954 32.870 31.823 0.154 0.000 1.019 138 V HN 0.597 nan 8.190 nan 0.000 0.468 139 V N 6.729 126.662 119.914 0.032 0.000 2.370 139 V HA 0.578 4.698 4.120 -0.000 0.000 0.283 139 V C 0.175 176.286 176.094 0.028 0.000 1.023 139 V CA -0.705 61.611 62.300 0.027 0.000 0.857 139 V CB 1.423 33.254 31.823 0.014 0.000 0.985 139 V HN 0.799 nan 8.190 nan 0.000 0.443 140 R N 2.668 123.189 120.500 0.035 0.000 2.807 140 R HA 0.642 4.982 4.340 -0.000 0.000 0.276 140 R C -0.721 175.605 176.300 0.043 0.000 0.979 140 R CA -1.221 54.902 56.100 0.038 0.000 0.928 140 R CB 2.426 32.755 30.300 0.049 0.000 1.191 140 R HN 0.522 nan 8.270 nan 0.000 0.471 141 R N 1.206 121.736 120.500 0.049 0.000 2.594 141 R HA 0.129 4.469 4.340 -0.000 0.000 0.272 141 R C -0.523 175.824 176.300 0.079 0.000 1.074 141 R CA 0.653 56.788 56.100 0.059 0.000 1.105 141 R CB 0.613 30.947 30.300 0.057 0.000 1.008 141 R HN 0.538 nan 8.270 nan 0.000 0.472 142 E N 3.513 123.751 120.200 0.063 0.000 2.383 142 E HA 0.358 4.707 4.350 -0.000 0.000 0.275 142 E C -2.507 174.121 176.600 0.046 0.000 0.918 142 E CA -2.132 54.299 56.400 0.051 0.000 0.764 142 E CB 2.512 32.234 29.700 0.036 0.000 1.252 142 E HN 0.452 nan 8.360 nan 0.000 0.449 143 P HA -0.007 nan 4.420 nan 0.000 0.274 143 P C 0.813 178.135 177.300 0.035 0.000 1.246 143 P CA -0.123 62.999 63.100 0.035 0.000 0.795 143 P CB 0.939 32.664 31.700 0.041 0.000 1.006 144 V N -2.081 117.853 119.914 0.033 0.000 3.235 144 V HA 0.342 4.462 4.120 -0.000 0.000 0.259 144 V C 1.160 177.280 176.094 0.044 0.000 1.133 144 V CA 1.456 63.789 62.300 0.054 0.000 1.128 144 V CB -1.131 30.753 31.823 0.102 0.000 0.757 144 V HN 0.884 nan 8.190 nan 0.000 0.469 145 G N 0.808 109.627 108.800 0.032 0.000 2.460 145 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 145 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 145 G C -0.768 174.131 174.900 -0.002 0.000 1.185 145 G CA -0.171 44.939 45.100 0.016 0.000 1.262 145 G HN 0.850 nan 8.290 nan 0.000 0.522 146 L N 1.813 123.014 121.223 -0.036 0.000 2.264 146 L HA 0.792 5.132 4.340 -0.000 0.000 0.289 146 L C -0.081 176.762 176.870 -0.044 0.000 1.044 146 L CA -0.788 54.005 54.840 -0.079 0.000 0.807 146 L CB 1.525 43.478 42.059 -0.176 0.000 1.192 146 L HN 0.569 nan 8.230 nan 0.000 0.425 147 V N 6.305 126.207 119.914 -0.020 0.000 2.398 147 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 147 V C -0.254 175.872 176.094 0.054 0.000 1.026 147 V CA -0.637 61.691 62.300 0.048 0.000 0.868 147 V CB 1.492 33.313 31.823 -0.003 0.000 0.982 147 V HN 0.695 nan 8.190 nan 0.000 0.443 148 L N 5.722 127.012 121.223 0.112 0.000 2.255 148 L HA 0.776 5.116 4.340 -0.000 0.000 0.289 148 L C 0.308 177.303 176.870 0.208 0.000 1.046 148 L CA -0.032 54.889 54.840 0.134 0.000 0.816 148 L CB 0.682 42.811 42.059 0.117 0.000 1.197 148 L HN 0.721 nan 8.230 nan 0.000 0.427 149 A N 6.905 129.858 122.820 0.222 0.000 2.271 149 A HA 0.742 5.062 4.320 -0.000 0.000 0.317 149 A C -0.595 177.215 177.584 0.378 0.000 1.245 149 A CA -0.424 51.777 52.037 0.273 0.000 0.857 149 A CB 0.223 19.340 19.000 0.196 0.000 1.175 149 A HN 0.706 nan 8.150 nan 0.000 0.512 150 I N 3.108 123.894 120.570 0.360 0.000 2.411 150 I HA 0.267 4.436 4.170 -0.000 0.000 0.284 150 I C 0.546 176.830 176.117 0.278 0.000 1.012 150 I CA -0.294 61.228 61.300 0.370 0.000 1.119 150 I CB 1.940 40.243 38.000 0.506 0.000 1.261 150 I HN 0.709 nan 8.210 nan 0.000 0.448 151 S N 7.454 123.355 115.700 0.335 0.000 2.646 151 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 151 S C -2.591 172.091 174.600 0.137 0.000 1.222 151 S CA -1.283 57.058 58.200 0.235 0.000 1.014 151 S CB 1.597 65.016 63.200 0.365 0.000 0.991 151 S HN 0.349 nan 8.310 nan 0.000 0.533 152 P HA 0.287 nan 4.420 nan 0.000 0.283 152 P C 0.627 177.985 177.300 0.096 0.000 1.271 152 P CA -0.846 62.285 63.100 0.052 0.000 0.841 152 P CB 0.563 32.247 31.700 -0.028 0.000 1.122 153 F N 1.800 121.824 119.950 0.123 0.000 2.234 153 F HA -0.152 4.374 4.527 -0.000 0.000 0.299 153 F C 1.547 177.427 175.800 0.132 0.000 1.087 153 F CA 1.649 59.723 58.000 0.122 0.000 1.340 153 F CB -1.786 37.282 39.000 0.113 0.000 1.031 153 F HN 0.152 nan 8.300 nan 0.000 0.500 154 N N -0.441 117.684 118.700 -0.959 0.000 2.396 154 N HA -0.167 4.573 4.740 -0.000 0.000 0.180 154 N C -0.439 174.641 175.510 -0.716 0.000 1.028 154 N CA 1.113 53.764 53.050 -0.666 0.000 0.893 154 N CB -0.837 37.307 38.487 -0.571 0.000 0.967 154 N HN 0.554 nan 8.380 nan 0.000 0.440 155 Y N -0.318 119.923 120.300 -0.097 0.000 2.569 155 Y HA 0.349 4.899 4.550 -0.000 0.000 0.310 155 Y C -1.898 174.004 175.900 0.003 0.000 1.021 155 Y CA -1.643 56.422 58.100 -0.059 0.000 1.152 155 Y CB 1.600 40.011 38.460 -0.081 0.000 1.140 155 Y HN -0.030 nan 8.280 nan 0.000 0.621 156 P HA -0.140 nan 4.420 nan 0.000 0.220 156 P C 1.125 178.562 177.300 0.229 0.000 1.148 156 P CA 1.330 64.545 63.100 0.190 0.000 0.803 156 P CB 0.830 32.632 31.700 0.170 0.000 0.782 157 V N 0.180 120.185 119.914 0.152 0.000 2.521 157 V HA -0.040 4.080 4.120 -0.000 0.000 0.239 157 V C 2.633 178.765 176.094 0.065 0.000 1.053 157 V CA 1.639 64.009 62.300 0.117 0.000 1.073 157 V CB -1.457 30.418 31.823 0.087 0.000 0.746 157 V HN 0.107 nan 8.190 nan 0.000 0.476 158 N N 0.801 119.548 118.700 0.079 0.000 2.084 158 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 158 N C 1.246 176.762 175.510 0.010 0.000 1.030 158 N CA 1.523 54.596 53.050 0.038 0.000 0.849 158 N CB -0.322 38.200 38.487 0.058 0.000 1.012 158 N HN 0.260 nan 8.380 nan 0.000 0.423 159 L N 0.234 121.488 121.223 0.052 0.000 2.660 159 L HA 0.285 4.625 4.340 -0.000 0.000 0.238 159 L C 1.449 178.341 176.870 0.035 0.000 1.161 159 L CA 0.195 55.051 54.840 0.027 0.000 0.937 159 L CB -0.859 41.226 42.059 0.043 0.000 1.122 159 L HN 0.220 nan 8.230 nan 0.000 0.435 160 A N -1.327 121.486 122.820 -0.012 0.000 1.970 160 A HA 0.329 4.649 4.320 -0.000 0.000 0.204 160 A C 2.216 179.696 177.584 -0.173 0.000 1.325 160 A CA 0.656 52.587 52.037 -0.177 0.000 0.767 160 A CB -0.783 17.955 19.000 -0.437 0.000 0.949 160 A HN 0.323 nan 8.150 nan 0.000 0.481 161 G N 0.715 109.463 108.800 -0.086 0.000 2.432 161 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 161 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 161 G C 1.840 176.744 174.900 0.008 0.000 1.135 161 G CA 1.834 46.928 45.100 -0.010 0.000 0.767 161 G HN 0.859 nan 8.290 nan 0.000 0.550 162 S N 0.170 115.868 115.700 -0.004 0.000 2.442 162 S HA -0.001 4.469 4.470 -0.000 0.000 0.236 162 S C 1.966 176.588 174.600 0.036 0.000 1.007 162 S CA 1.467 59.674 58.200 0.012 0.000 0.965 162 S CB -0.067 63.127 63.200 -0.009 0.000 0.773 162 S HN 0.519 nan 8.310 nan 0.000 0.504 163 K N 0.473 120.889 120.400 0.026 0.000 2.262 163 K HA 0.382 4.702 4.320 -0.000 0.000 0.200 163 K C 1.980 178.591 176.600 0.019 0.000 1.058 163 K CA 0.545 56.854 56.287 0.037 0.000 0.974 163 K CB -0.197 32.341 32.500 0.064 0.000 0.910 163 K HN 0.275 nan 8.250 nan 0.000 0.484 164 I N 1.885 122.453 120.570 -0.003 0.000 2.142 164 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 164 I C 2.607 178.772 176.117 0.081 0.000 1.078 164 I CA 1.437 62.741 61.300 0.007 0.000 1.343 164 I CB -0.455 37.506 38.000 -0.066 0.000 1.046 164 I HN 0.145 nan 8.210 nan 0.000 0.405 165 A N 1.122 124.008 122.820 0.110 0.000 1.865 165 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 165 A C 0.101 177.748 177.584 0.104 0.000 1.191 165 A CA 1.901 54.016 52.037 0.130 0.000 0.623 165 A CB -1.988 17.072 19.000 0.101 0.000 0.826 165 A HN 0.274 nan 8.150 nan 0.000 0.444 166 P HA -0.104 nan 4.420 nan 0.000 0.216 166 P C 1.758 179.087 177.300 0.047 0.000 1.150 166 P CA 1.907 65.040 63.100 0.056 0.000 0.837 166 P CB -0.096 31.630 31.700 0.042 0.000 0.786 167 A N -0.560 122.279 122.820 0.031 0.000 1.858 167 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 167 A C 2.217 179.873 177.584 0.119 0.000 1.190 167 A CA 1.436 53.483 52.037 0.017 0.000 0.617 167 A CB -1.647 17.342 19.000 -0.018 0.000 0.827 167 A HN 0.085 nan 8.150 nan 0.000 0.443 168 L N -1.045 120.288 121.223 0.184 0.000 2.046 168 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 168 L C 2.514 179.620 176.870 0.394 0.000 1.077 168 L CA 1.258 56.322 54.840 0.374 0.000 0.747 168 L CB -0.514 41.766 42.059 0.368 0.000 0.896 168 L HN 0.444 nan 8.230 nan 0.000 0.432 169 I N 0.417 121.125 120.570 0.230 0.000 2.361 169 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 169 I C 2.330 178.535 176.117 0.146 0.000 1.133 169 I CA 1.417 62.812 61.300 0.159 0.000 1.413 169 I CB -0.280 37.791 38.000 0.118 0.000 1.073 169 I HN 0.117 nan 8.210 nan 0.000 0.424 170 A N -0.486 122.424 122.820 0.149 0.000 2.238 170 A HA 0.428 4.748 4.320 -0.000 0.000 0.208 170 A C 1.862 179.464 177.584 0.030 0.000 1.177 170 A CA 0.659 52.786 52.037 0.150 0.000 0.804 170 A CB -0.884 18.182 19.000 0.111 0.000 0.823 170 A HN 0.840 nan 8.150 nan 0.000 0.482 171 G N -1.025 107.786 108.800 0.019 0.000 2.163 171 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 171 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 171 G C -0.071 174.983 174.900 0.256 0.000 0.991 171 G CA -0.022 45.069 45.100 -0.014 0.000 0.653 171 G HN 0.459 nan 8.290 nan 0.000 0.518 172 N N 0.107 118.955 118.700 0.247 0.000 2.445 172 N HA 0.567 5.307 4.740 -0.000 0.000 0.264 172 N C 0.632 176.242 175.510 0.167 0.000 1.227 172 N CA 0.508 53.657 53.050 0.165 0.000 0.963 172 N CB 2.018 40.541 38.487 0.060 0.000 1.188 172 N HN 0.731 nan 8.380 nan 0.000 0.491 173 V N -1.463 118.461 119.914 0.017 0.000 2.975 173 V HA 0.622 4.742 4.120 -0.000 0.000 0.318 173 V C -0.055 175.972 176.094 -0.113 0.000 1.077 173 V CA -0.799 61.419 62.300 -0.136 0.000 1.000 173 V CB 1.806 33.529 31.823 -0.166 0.000 1.066 173 V HN 0.374 nan 8.190 nan 0.000 0.452 174 I N 1.566 122.037 120.570 -0.165 0.000 2.646 174 I HA 0.781 4.951 4.170 -0.000 0.000 0.299 174 I C 0.019 176.006 176.117 -0.216 0.000 1.036 174 I CA -0.622 60.592 61.300 -0.144 0.000 1.074 174 I CB 1.863 39.803 38.000 -0.101 0.000 1.258 174 I HN 1.014 nan 8.210 nan 0.000 0.430 175 A N 5.989 128.743 122.820 -0.110 0.000 2.410 175 A HA 0.552 4.872 4.320 -0.000 0.000 0.289 175 A C -1.261 176.340 177.584 0.028 0.000 1.200 175 A CA -0.404 51.596 52.037 -0.061 0.000 0.751 175 A CB 0.609 19.702 19.000 0.154 0.000 1.161 175 A HN 0.430 nan 8.150 nan 0.000 0.459 176 F N 3.251 123.046 119.950 -0.260 0.000 2.385 176 F HA 0.685 5.212 4.527 -0.000 0.000 0.360 176 F C -0.043 175.734 175.800 -0.038 0.000 1.122 176 F CA -1.360 56.564 58.000 -0.126 0.000 1.090 176 F CB 1.530 40.442 39.000 -0.146 0.000 1.150 176 F HN 0.382 nan 8.300 nan 0.000 0.472 177 K N 9.355 129.678 120.400 -0.129 0.000 2.414 177 K HA 0.490 4.809 4.320 -0.000 0.000 0.251 177 K C -3.026 173.366 176.600 -0.347 0.000 1.037 177 K CA -2.623 53.503 56.287 -0.268 0.000 0.980 177 K CB 0.801 33.298 32.500 -0.005 0.000 1.280 177 K HN 0.284 nan 8.250 nan 0.000 0.451 178 P HA 0.286 nan 4.420 nan 0.000 0.276 178 P C -2.664 174.607 177.300 -0.048 0.000 1.252 178 P CA -1.765 61.154 63.100 -0.301 0.000 0.802 178 P CB 0.365 31.838 31.700 -0.379 0.000 1.035 179 P HA 0.036 nan 4.420 nan 0.000 0.272 179 P C 0.859 178.202 177.300 0.071 0.000 1.223 179 P CA 0.189 63.357 63.100 0.113 0.000 0.784 179 P CB 0.238 32.053 31.700 0.192 0.000 0.923 180 T N 0.331 114.923 114.554 0.062 0.000 2.684 180 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 180 T C 1.035 175.762 174.700 0.045 0.000 1.036 180 T CA 1.598 63.721 62.100 0.037 0.000 1.148 180 T CB -0.474 68.417 68.868 0.037 0.000 0.863 180 T HN 0.435 nan 8.240 nan 0.000 0.436 181 Q N 0.855 120.698 119.800 0.072 0.000 2.452 181 Q HA 0.444 4.784 4.340 -0.000 0.000 0.230 181 Q C 0.595 176.674 176.000 0.131 0.000 1.180 181 Q CA 0.278 56.129 55.803 0.081 0.000 0.914 181 Q CB -0.244 28.528 28.738 0.057 0.000 1.408 181 Q HN 0.459 nan 8.270 nan 0.000 0.520 182 G N 1.155 110.006 108.800 0.085 0.000 2.559 182 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.202 182 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.202 182 G C 0.980 175.911 174.900 0.051 0.000 0.992 182 G CA 0.148 45.305 45.100 0.095 0.000 0.764 182 G HN 0.448 nan 8.290 nan 0.000 0.525 183 S N 0.150 115.852 115.700 0.004 0.000 2.402 183 S HA 0.089 4.559 4.470 -0.000 0.000 0.229 183 S C 2.332 176.884 174.600 -0.079 0.000 1.021 183 S CA 1.201 59.376 58.200 -0.041 0.000 0.974 183 S CB -0.168 63.004 63.200 -0.048 0.000 0.800 183 S HN 0.488 nan 8.310 nan 0.000 0.484 184 I N 1.052 121.522 120.570 -0.167 0.000 2.179 184 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 184 I C 2.361 178.338 176.117 -0.233 0.000 1.088 184 I CA 0.938 61.993 61.300 -0.409 0.000 1.357 184 I CB -0.403 37.258 38.000 -0.565 0.000 1.051 184 I HN 0.206 nan 8.210 nan 0.000 0.409 185 S N 0.740 116.390 115.700 -0.083 0.000 2.382 185 S HA -0.114 4.355 4.470 -0.000 0.000 0.228 185 S C 2.099 176.775 174.600 0.127 0.000 1.027 185 S CA 1.331 59.543 58.200 0.020 0.000 0.991 185 S CB -0.630 62.598 63.200 0.047 0.000 0.823 185 S HN 0.649 nan 8.310 nan 0.000 0.469 186 G N 1.433 110.335 108.800 0.169 0.000 2.408 186 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.217 186 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.217 186 G C 1.266 176.400 174.900 0.390 0.000 1.150 186 G CA 0.425 45.749 45.100 0.375 0.000 0.776 186 G HN 0.446 nan 8.290 nan 0.000 0.542 187 L N -0.181 121.173 121.223 0.217 0.000 2.240 187 L HA 0.147 4.486 4.340 -0.000 0.000 0.211 187 L C 2.709 179.775 176.870 0.326 0.000 1.106 187 L CA 0.157 55.182 54.840 0.309 0.000 0.793 187 L CB -0.214 41.995 42.059 0.250 0.000 0.927 187 L HN 0.185 nan 8.230 nan 0.000 0.446 188 L N -0.757 120.587 121.223 0.201 0.000 2.156 188 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 188 L C 2.468 179.457 176.870 0.199 0.000 1.095 188 L CA 0.488 55.430 54.840 0.170 0.000 0.770 188 L CB -0.317 41.800 42.059 0.097 0.000 0.914 188 L HN 0.242 nan 8.230 nan 0.000 0.439 189 L N 0.384 121.755 121.223 0.246 0.000 2.083 189 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 189 L C 2.606 179.681 176.870 0.342 0.000 1.083 189 L CA 1.946 56.939 54.840 0.255 0.000 0.752 189 L CB -0.714 41.521 42.059 0.295 0.000 0.899 189 L HN 0.131 nan 8.230 nan 0.000 0.433 190 A N -0.752 122.345 122.820 0.462 0.000 1.933 190 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 190 A C 2.133 179.925 177.584 0.348 0.000 1.175 190 A CA 1.736 54.080 52.037 0.510 0.000 0.628 190 A CB -0.624 18.793 19.000 0.694 0.000 0.814 190 A HN 0.629 nan 8.150 nan 0.000 0.444 191 E N -0.236 120.201 120.200 0.396 0.000 2.118 191 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 191 E C 2.264 178.932 176.600 0.112 0.000 0.992 191 E CA 0.939 57.521 56.400 0.303 0.000 0.804 191 E CB -0.285 29.509 29.700 0.157 0.000 0.741 191 E HN 0.658 nan 8.360 nan 0.000 0.458 192 A N 0.630 123.472 122.820 0.037 0.000 1.898 192 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 192 A C 1.853 179.301 177.584 -0.226 0.000 1.181 192 A CA 1.044 53.011 52.037 -0.116 0.000 0.620 192 A CB -0.661 18.213 19.000 -0.211 0.000 0.819 192 A HN 0.170 nan 8.150 nan 0.000 0.442 193 F N 0.101 119.886 119.950 -0.276 0.000 2.186 193 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 193 F C 2.749 178.381 175.800 -0.279 0.000 1.090 193 F CA 0.961 58.723 58.000 -0.396 0.000 1.307 193 F CB -0.288 38.142 39.000 -0.948 0.000 1.019 193 F HN 0.263 nan 8.300 nan 0.000 0.489 194 A N -0.301 122.412 122.820 -0.178 0.000 1.873 194 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 194 A C 2.148 179.734 177.584 0.003 0.000 1.186 194 A CA 1.800 53.664 52.037 -0.288 0.000 0.616 194 A CB -0.829 17.910 19.000 -0.436 0.000 0.823 194 A HN 0.415 nan 8.150 nan 0.000 0.442 195 E N -0.158 120.060 120.200 0.031 0.000 2.150 195 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 195 E C 1.946 178.581 176.600 0.059 0.000 0.985 195 E CA 0.775 57.210 56.400 0.058 0.000 0.814 195 E CB -0.211 29.512 29.700 0.038 0.000 0.752 195 E HN 0.532 nan 8.360 nan 0.000 0.466 196 A N 0.306 123.145 122.820 0.032 0.000 2.125 196 A HA 0.029 4.348 4.320 -0.000 0.000 0.219 196 A C 1.826 179.542 177.584 0.220 0.000 1.156 196 A CA 1.237 53.328 52.037 0.090 0.000 0.671 196 A CB -0.732 18.285 19.000 0.029 0.000 0.794 196 A HN 0.500 nan 8.150 nan 0.000 0.459 197 G N -1.933 106.967 108.800 0.166 0.000 2.147 197 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 197 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 197 G C -0.074 174.895 174.900 0.116 0.000 1.005 197 G CA 0.168 45.393 45.100 0.208 0.000 0.713 197 G HN 0.402 nan 8.290 nan 0.000 0.515 198 L N 1.116 122.260 121.223 -0.132 0.000 2.525 198 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 198 L C -1.191 175.530 176.870 -0.248 0.000 1.218 198 L CA -0.779 53.724 54.840 -0.562 0.000 0.878 198 L CB -0.106 41.686 42.059 -0.445 0.000 1.127 198 L HN -0.018 nan 8.230 nan 0.000 0.492 199 P HA 0.013 nan 4.420 nan 0.000 0.266 199 P C -0.763 176.474 177.300 -0.105 0.000 1.186 199 P CA -0.160 62.900 63.100 -0.068 0.000 0.767 199 P CB 0.418 32.130 31.700 0.019 0.000 0.820 200 A N 2.888 125.670 122.820 -0.064 0.000 2.548 200 A HA 0.391 4.710 4.320 -0.000 0.000 0.247 200 A C 1.605 179.088 177.584 -0.169 0.000 1.067 200 A CA 0.876 52.839 52.037 -0.122 0.000 0.757 200 A CB -1.335 17.605 19.000 -0.099 0.000 0.996 200 A HN 0.892 nan 8.150 nan 0.000 0.504 201 G N 1.121 109.779 108.800 -0.237 0.000 2.234 201 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 201 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 201 G C 0.977 175.718 174.900 -0.264 0.000 0.997 201 G CA 0.556 45.506 45.100 -0.250 0.000 0.623 201 G HN 1.206 nan 8.290 nan 0.000 0.514 202 V N -0.224 119.503 119.914 -0.312 0.000 2.358 202 V HA 0.279 4.398 4.120 -0.000 0.000 0.246 202 V C 1.142 177.015 176.094 -0.368 0.000 1.047 202 V CA 2.128 64.126 62.300 -0.505 0.000 1.035 202 V CB -0.250 31.012 31.823 -0.935 0.000 0.658 202 V HN 0.544 nan 8.190 nan 0.000 0.452 203 F N 1.404 121.139 119.950 -0.358 0.000 2.477 203 F HA 0.559 5.086 4.527 -0.000 0.000 0.335 203 F C -0.355 175.363 175.800 -0.137 0.000 1.130 203 F CA -0.822 57.013 58.000 -0.276 0.000 0.948 203 F CB 0.983 39.789 39.000 -0.322 0.000 1.154 203 F HN 0.030 nan 8.300 nan 0.000 0.439 204 N N 3.201 121.354 118.700 -0.911 0.000 2.357 204 N HA 0.325 5.064 4.740 -0.000 0.000 0.284 204 N C -1.550 173.548 175.510 -0.686 0.000 1.236 204 N CA -0.705 51.967 53.050 -0.631 0.000 0.774 204 N CB 2.340 40.597 38.487 -0.384 0.000 1.534 204 N HN 0.517 nan 8.380 nan 0.000 0.478 205 T N 0.508 114.846 114.554 -0.359 0.000 2.908 205 T HA 0.721 5.070 4.350 -0.000 0.000 0.290 205 T C -1.007 173.591 174.700 -0.170 0.000 1.034 205 T CA -0.479 61.483 62.100 -0.231 0.000 1.010 205 T CB 0.793 69.629 68.868 -0.052 0.000 1.068 205 T HN 0.317 nan 8.240 nan 0.000 0.481 206 I N 3.331 123.790 120.570 -0.185 0.000 2.533 206 I HA 0.479 4.648 4.170 -0.000 0.000 0.290 206 I C -0.244 175.792 176.117 -0.135 0.000 1.056 206 I CA -0.804 60.413 61.300 -0.139 0.000 1.057 206 I CB 2.504 40.429 38.000 -0.126 0.000 1.240 206 I HN 0.747 nan 8.210 nan 0.000 0.423 207 T N 1.517 116.023 114.554 -0.080 0.000 2.909 207 T HA 0.945 5.295 4.350 -0.000 0.000 0.299 207 T C -0.398 174.283 174.700 -0.031 0.000 1.073 207 T CA -0.775 61.290 62.100 -0.059 0.000 0.999 207 T CB 2.371 71.219 68.868 -0.034 0.000 1.098 207 T HN 1.072 nan 8.240 nan 0.000 0.477 208 G N 1.207 109.997 108.800 -0.018 0.000 2.320 208 G HA2 0.452 4.411 3.960 -0.000 0.000 0.297 208 G HA3 0.452 4.411 3.960 -0.000 0.000 0.297 208 G C -1.742 173.160 174.900 0.004 0.000 1.344 208 G CA -1.183 43.912 45.100 -0.008 0.000 0.851 208 G HN 0.711 nan 8.290 nan 0.000 0.567 209 R N 0.061 120.564 120.500 0.005 0.000 2.390 209 R HA 0.447 4.787 4.340 -0.000 0.000 0.291 209 R C 1.672 177.983 176.300 0.018 0.000 1.070 209 R CA 0.118 56.226 56.100 0.013 0.000 1.014 209 R CB 0.999 31.305 30.300 0.009 0.000 1.007 209 R HN 0.827 nan 8.270 nan 0.000 0.466 210 G N 0.956 109.772 108.800 0.027 0.000 2.422 210 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 210 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 210 G C 1.310 176.225 174.900 0.026 0.000 1.146 210 G CA 1.073 46.192 45.100 0.032 0.000 0.769 210 G HN 0.645 nan 8.290 nan 0.000 0.547 211 S N 0.085 115.795 115.700 0.018 0.000 2.419 211 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 211 S C 1.997 176.602 174.600 0.009 0.000 1.016 211 S CA 1.708 59.916 58.200 0.013 0.000 0.974 211 S CB -0.088 63.117 63.200 0.008 0.000 0.786 211 S HN 0.623 nan 8.310 nan 0.000 0.492 212 E N 1.383 121.585 120.200 0.003 0.000 2.099 212 E HA 0.097 4.446 4.350 -0.000 0.000 0.191 212 E C 1.825 178.420 176.600 -0.009 0.000 0.962 212 E CA 1.006 57.396 56.400 -0.016 0.000 0.826 212 E CB -0.000 29.681 29.700 -0.030 0.000 0.788 212 E HN 0.816 nan 8.360 nan 0.000 0.461 213 I N -3.391 117.191 120.570 0.020 0.000 4.154 213 I HA 0.501 4.671 4.170 -0.000 0.000 0.334 213 I C 1.715 177.903 176.117 0.119 0.000 1.371 213 I CA 0.021 61.366 61.300 0.075 0.000 1.110 213 I CB 0.629 38.653 38.000 0.039 0.000 1.085 213 I HN 0.072 nan 8.210 nan 0.000 0.398 214 G N 2.150 110.996 108.800 0.077 0.000 2.545 214 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 214 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 214 G C 1.039 175.977 174.900 0.064 0.000 1.218 214 G CA 1.750 46.888 45.100 0.062 0.000 0.787 214 G HN 0.375 nan 8.290 nan 0.000 0.571 215 D N -1.055 119.386 120.400 0.068 0.000 2.183 215 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 215 D C 1.948 178.297 176.300 0.082 0.000 0.969 215 D CA 0.384 54.413 54.000 0.049 0.000 0.842 215 D CB -0.365 40.457 40.800 0.038 0.000 0.957 215 D HN 0.352 nan 8.370 nan 0.000 0.484 216 Y N 2.016 122.337 120.300 0.036 0.000 2.114 216 Y HA -0.239 4.310 4.550 -0.000 0.000 0.282 216 Y C 2.194 178.185 175.900 0.152 0.000 1.165 216 Y CA 1.630 59.774 58.100 0.073 0.000 1.148 216 Y CB -0.372 38.120 38.460 0.053 0.000 0.972 216 Y HN 0.046 nan 8.280 nan 0.000 0.504 217 I N -2.992 117.704 120.570 0.210 0.000 2.394 217 I HA -0.153 4.016 4.170 -0.000 0.000 0.251 217 I C 1.731 177.958 176.117 0.182 0.000 1.136 217 I CA 1.356 62.798 61.300 0.237 0.000 1.425 217 I CB -0.818 37.302 38.000 0.200 0.000 1.079 217 I HN 0.030 nan 8.210 nan 0.000 0.425 218 V N 1.473 121.430 119.914 0.072 0.000 2.500 218 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 218 V C 2.374 178.454 176.094 -0.024 0.000 1.039 218 V CA 1.563 63.870 62.300 0.012 0.000 1.053 218 V CB -0.605 31.197 31.823 -0.034 0.000 0.695 218 V HN 0.392 nan 8.190 nan 0.000 0.463 219 E N -1.081 119.090 120.200 -0.050 0.000 2.347 219 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 219 E C 0.850 177.381 176.600 -0.115 0.000 1.008 219 E CA -0.038 56.309 56.400 -0.089 0.000 0.852 219 E CB -0.064 29.575 29.700 -0.102 0.000 0.783 219 E HN 0.538 nan 8.360 nan 0.000 0.505 220 H N 1.790 120.732 119.070 -0.214 0.000 3.070 220 H HA -0.029 4.526 4.556 -0.000 0.000 0.313 220 H C 0.851 176.085 175.328 -0.156 0.000 0.997 220 H CA 0.867 56.793 56.048 -0.203 0.000 1.438 220 H CB 0.702 30.433 29.762 -0.052 0.000 1.455 220 H HN 0.189 nan 8.280 nan 0.000 0.575 221 Q N 3.367 123.172 119.800 0.008 0.000 2.364 221 Q HA -0.081 4.259 4.340 -0.000 0.000 0.209 221 Q C 1.958 177.992 176.000 0.056 0.000 0.977 221 Q CA 0.970 56.783 55.803 0.017 0.000 0.885 221 Q CB 0.257 28.973 28.738 -0.037 0.000 0.941 221 Q HN 0.706 nan 8.270 nan 0.000 0.464 222 A N 0.556 123.477 122.820 0.167 0.000 1.968 222 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 222 A C 1.123 178.547 177.584 -0.266 0.000 1.169 222 A CA 0.274 52.253 52.037 -0.097 0.000 0.638 222 A CB 0.027 18.880 19.000 -0.245 0.000 0.812 222 A HN 0.140 nan 8.150 nan 0.000 0.446 223 V N 1.731 121.434 119.914 -0.350 0.000 2.479 223 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 223 V C 0.558 176.582 176.094 -0.117 0.000 1.031 223 V CA 0.575 62.693 62.300 -0.303 0.000 1.038 223 V CB 0.318 31.968 31.823 -0.289 0.000 0.981 223 V HN 0.588 nan 8.190 nan 0.000 0.478 224 N N 3.187 121.856 118.700 -0.051 0.000 2.254 224 N HA 0.281 5.021 4.740 -0.000 0.000 0.190 224 N C -0.531 175.062 175.510 0.138 0.000 1.107 224 N CA 0.114 53.181 53.050 0.029 0.000 0.869 224 N CB 0.530 39.041 38.487 0.039 0.000 0.983 224 N HN 0.590 nan 8.380 nan 0.000 0.487 225 F N 0.544 120.469 119.950 -0.043 0.000 2.654 225 F HA 0.408 4.935 4.527 -0.000 0.000 0.314 225 F C -2.114 173.689 175.800 0.004 0.000 1.116 225 F CA -1.126 56.869 58.000 -0.007 0.000 1.017 225 F CB 1.080 40.087 39.000 0.012 0.000 1.285 225 F HN -0.294 nan 8.300 nan 0.000 0.448 226 I N 4.699 125.243 120.570 -0.043 0.000 2.355 226 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 226 I C -0.624 175.622 176.117 0.215 0.000 0.999 226 I CA -0.246 61.117 61.300 0.105 0.000 1.163 226 I CB 1.702 39.695 38.000 -0.011 0.000 1.316 226 I HN 0.556 nan 8.210 nan 0.000 0.454 227 N N 6.290 125.240 118.700 0.415 0.000 2.511 227 N HA 0.512 5.252 4.740 -0.000 0.000 0.249 227 N C -1.521 174.218 175.510 0.381 0.000 0.971 227 N CA -0.462 52.852 53.050 0.440 0.000 0.938 227 N CB 0.936 39.668 38.487 0.409 0.000 1.131 227 N HN 0.462 nan 8.380 nan 0.000 0.505 228 F N 2.328 122.379 119.950 0.168 0.000 2.565 228 F HA 0.529 5.056 4.527 -0.000 0.000 0.313 228 F C -1.093 174.792 175.800 0.143 0.000 1.091 228 F CA -0.334 57.753 58.000 0.144 0.000 0.915 228 F CB 2.068 41.132 39.000 0.107 0.000 1.208 228 F HN 0.113 nan 8.300 nan 0.000 0.453 229 T N 4.147 118.240 114.554 -0.769 0.000 2.840 229 T HA 0.777 5.127 4.350 -0.000 0.000 0.287 229 T C -0.239 173.773 174.700 -1.146 0.000 0.991 229 T CA -0.316 61.394 62.100 -0.651 0.000 0.964 229 T CB 1.081 69.830 68.868 -0.199 0.000 0.954 229 T HN 1.119 nan 8.240 nan 0.000 0.438 230 G N 1.717 109.994 108.800 -0.872 0.000 2.356 230 G HA2 0.492 4.452 3.960 -0.000 0.000 0.281 230 G HA3 0.492 4.452 3.960 -0.000 0.000 0.281 230 G C -0.561 174.367 174.900 0.047 0.000 1.246 230 G CA -0.368 44.491 45.100 -0.401 0.000 0.889 230 G HN 0.890 nan 8.290 nan 0.000 0.486 231 S N -0.675 115.145 115.700 0.199 0.000 2.573 231 S HA 0.349 4.819 4.470 -0.000 0.000 0.277 231 S C 1.798 176.529 174.600 0.219 0.000 1.346 231 S CA 1.191 59.479 58.200 0.146 0.000 1.034 231 S CB 1.210 64.465 63.200 0.090 0.000 0.879 231 S HN 1.886 nan 8.310 nan 0.000 0.528 232 T N -0.097 114.550 114.554 0.155 0.000 2.821 232 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 232 T C 1.981 176.733 174.700 0.086 0.000 1.046 232 T CA 1.157 63.341 62.100 0.140 0.000 1.139 232 T CB -1.351 67.592 68.868 0.124 0.000 0.871 232 T HN 0.842 nan 8.240 nan 0.000 0.454 233 G N 1.804 110.641 108.800 0.061 0.000 2.418 233 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 233 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 233 G C 1.498 176.401 174.900 0.005 0.000 1.158 233 G CA 0.817 45.930 45.100 0.023 0.000 0.771 233 G HN 0.480 nan 8.290 nan 0.000 0.545 234 I N 1.775 122.361 120.570 0.026 0.000 2.439 234 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 234 I C 2.987 178.988 176.117 -0.193 0.000 1.139 234 I CA 1.060 62.315 61.300 -0.076 0.000 1.438 234 I CB -1.473 36.503 38.000 -0.040 0.000 1.085 234 I HN 0.221 nan 8.210 nan 0.000 0.427 235 G N 0.762 109.549 108.800 -0.020 0.000 2.418 235 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 235 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 235 G C 1.519 176.392 174.900 -0.045 0.000 1.158 235 G CA 0.305 45.405 45.100 -0.000 0.000 0.771 235 G HN 0.333 nan 8.290 nan 0.000 0.545 236 E N 0.303 120.489 120.200 -0.023 0.000 2.077 236 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 236 E C 2.491 179.055 176.600 -0.060 0.000 0.989 236 E CA 0.938 57.318 56.400 -0.034 0.000 0.800 236 E CB -0.198 29.487 29.700 -0.025 0.000 0.746 236 E HN 0.431 nan 8.360 nan 0.000 0.452 237 R N 0.800 121.254 120.500 -0.076 0.000 2.092 237 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 237 R C 2.425 178.660 176.300 -0.109 0.000 1.119 237 R CA 0.860 56.909 56.100 -0.084 0.000 0.970 237 R CB -0.218 30.031 30.300 -0.084 0.000 0.864 237 R HN 0.111 nan 8.270 nan 0.000 0.440 238 I N -0.084 120.388 120.570 -0.163 0.000 2.315 238 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 238 I C 2.344 178.388 176.117 -0.122 0.000 1.117 238 I CA 1.350 62.543 61.300 -0.178 0.000 1.404 238 I CB -0.625 37.200 38.000 -0.291 0.000 1.071 238 I HN 0.442 nan 8.210 nan 0.000 0.419 239 G N 0.837 109.578 108.800 -0.098 0.000 2.440 239 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 239 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 239 G C 1.738 176.594 174.900 -0.072 0.000 1.154 239 G CA 0.805 45.858 45.100 -0.077 0.000 0.767 239 G HN 0.300 nan 8.290 nan 0.000 0.552 240 K N -0.273 120.087 120.400 -0.066 0.000 2.025 240 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 240 K C 2.626 179.190 176.600 -0.060 0.000 1.049 240 K CA 0.938 57.191 56.287 -0.057 0.000 0.933 240 K CB -0.227 32.243 32.500 -0.050 0.000 0.714 240 K HN 0.287 nan 8.250 nan 0.000 0.438 241 M N 0.305 119.864 119.600 -0.068 0.000 2.279 241 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 241 M C 2.190 178.447 176.300 -0.072 0.000 1.062 241 M CA 1.271 56.531 55.300 -0.066 0.000 1.099 241 M CB -0.179 32.380 32.600 -0.069 0.000 1.394 241 M HN 0.235 nan 8.290 nan 0.000 0.426 242 A N 0.366 123.137 122.820 -0.083 0.000 2.015 242 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 242 A C 1.830 179.367 177.584 -0.078 0.000 1.163 242 A CA 1.501 53.483 52.037 -0.091 0.000 0.646 242 A CB -0.963 17.967 19.000 -0.117 0.000 0.806 242 A HN 0.602 nan 8.150 nan 0.000 0.448 243 G N -0.739 108.020 108.800 -0.067 0.000 2.601 243 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.306 243 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.306 243 G C 0.912 175.779 174.900 -0.055 0.000 1.172 243 G CA 0.781 45.847 45.100 -0.055 0.000 0.966 243 G HN 0.521 nan 8.290 nan 0.000 0.542 244 M N 1.169 120.739 119.600 -0.050 0.000 2.371 244 M HA 0.243 4.723 4.480 -0.000 0.000 0.246 244 M C 1.138 177.405 176.300 -0.054 0.000 1.103 244 M CA 0.025 55.298 55.300 -0.045 0.000 1.010 244 M CB 0.422 33.003 32.600 -0.032 0.000 1.457 244 M HN 0.263 nan 8.290 nan 0.000 0.486 245 R N 2.479 122.937 120.500 -0.069 0.000 2.543 245 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 245 R C -2.178 174.029 176.300 -0.155 0.000 1.074 245 R CA -1.356 54.692 56.100 -0.086 0.000 1.076 245 R CB -0.159 30.089 30.300 -0.086 0.000 0.993 245 R HN -0.007 nan 8.270 nan 0.000 0.459 246 P HA 0.079 nan 4.420 nan 0.000 0.271 246 P C -0.515 176.266 177.300 -0.865 0.000 1.218 246 P CA 0.217 63.107 63.100 -0.350 0.000 0.780 246 P CB 0.641 32.271 31.700 -0.118 0.000 0.901 247 I N -1.182 118.934 120.570 -0.756 0.000 3.191 247 I HA 0.741 4.911 4.170 -0.000 0.000 0.313 247 I C -1.233 174.680 176.117 -0.340 0.000 1.193 247 I CA -1.863 59.003 61.300 -0.722 0.000 0.968 247 I CB 2.508 40.332 38.000 -0.293 0.000 1.262 247 I HN 0.224 nan 8.210 nan 0.000 0.456 248 M N 4.244 123.819 119.600 -0.042 0.000 2.183 248 M HA 0.618 5.098 4.480 -0.000 0.000 0.277 248 M C -2.298 174.122 176.300 0.199 0.000 0.995 248 M CA -0.130 55.284 55.300 0.190 0.000 0.969 248 M CB 1.817 34.661 32.600 0.406 0.000 1.659 248 M HN 0.612 nan 8.290 nan 0.000 0.462 249 L N 4.109 125.430 121.223 0.163 0.000 2.365 249 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 249 L C -0.686 176.278 176.870 0.157 0.000 1.000 249 L CA -0.635 54.332 54.840 0.212 0.000 0.819 249 L CB 2.214 44.391 42.059 0.196 0.000 1.284 249 L HN 0.635 nan 8.230 nan 0.000 0.418 250 E N 3.769 124.060 120.200 0.153 0.000 2.207 250 E HA 0.441 4.791 4.350 -0.000 0.000 0.250 250 E C -0.984 175.677 176.600 0.101 0.000 0.890 250 E CA -0.619 55.856 56.400 0.125 0.000 0.749 250 E CB 1.952 31.759 29.700 0.178 0.000 1.193 250 E HN 0.254 nan 8.360 nan 0.000 0.423 251 L N 0.589 121.887 121.223 0.125 0.000 2.793 251 L HA 0.514 4.854 4.340 -0.000 0.000 0.242 251 L C 1.321 178.279 176.870 0.147 0.000 1.315 251 L CA -0.419 54.509 54.840 0.147 0.000 1.263 251 L CB -0.495 41.676 42.059 0.186 0.000 2.076 251 L HN 0.514 nan 8.230 nan 0.000 0.575 252 G N -1.577 107.340 108.800 0.196 0.000 2.716 252 G HA2 0.449 4.409 3.960 -0.000 0.000 0.251 252 G HA3 0.449 4.409 3.960 -0.000 0.000 0.251 252 G C -0.389 174.489 174.900 -0.037 0.000 1.224 252 G CA 0.371 45.517 45.100 0.077 0.000 0.891 252 G HN 0.840 nan 8.290 nan 0.000 0.561 253 G N -1.444 107.137 108.800 -0.366 0.000 2.718 253 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 253 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 253 G C -1.000 173.646 174.900 -0.423 0.000 1.421 253 G CA -0.617 44.322 45.100 -0.269 0.000 0.902 253 G HN 0.614 nan 8.290 nan 0.000 0.501 254 K N 1.142 121.428 120.400 -0.191 0.000 3.394 254 K HA 0.269 4.588 4.320 -0.000 0.000 0.175 254 K C -0.693 175.915 176.600 0.013 0.000 1.047 254 K CA -0.526 55.713 56.287 -0.080 0.000 0.814 254 K CB -0.078 32.453 32.500 0.051 0.000 0.803 254 K HN 0.410 nan 8.250 nan 0.000 0.522 255 D N 1.340 121.743 120.400 0.005 0.000 2.581 255 D HA -0.061 4.579 4.640 -0.000 0.000 0.238 255 D C -0.045 176.265 176.300 0.017 0.000 1.145 255 D CA 0.714 54.729 54.000 0.025 0.000 0.866 255 D CB 0.737 41.554 40.800 0.028 0.000 1.151 255 D HN 0.458 nan 8.370 nan 0.000 0.500 256 S N 0.578 116.294 115.700 0.026 0.000 2.585 256 S HA 0.681 5.150 4.470 -0.000 0.000 0.277 256 S C -0.240 174.385 174.600 0.042 0.000 1.241 256 S CA -1.058 57.154 58.200 0.020 0.000 1.041 256 S CB 1.953 65.164 63.200 0.018 0.000 0.987 256 S HN 0.448 nan 8.310 nan 0.000 0.512 257 A N 3.573 126.433 122.820 0.066 0.000 2.328 257 A HA 0.595 4.915 4.320 -0.000 0.000 0.318 257 A C -0.203 177.472 177.584 0.151 0.000 1.347 257 A CA -0.809 51.324 52.037 0.159 0.000 0.842 257 A CB -0.117 19.019 19.000 0.228 0.000 1.148 257 A HN 0.885 nan 8.150 nan 0.000 0.499 258 I N 2.961 123.606 120.570 0.125 0.000 2.379 258 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 258 I C -0.513 175.707 176.117 0.172 0.000 1.063 258 I CA -0.267 61.091 61.300 0.096 0.000 1.351 258 I CB 1.346 39.366 38.000 0.033 0.000 1.410 258 I HN 0.273 nan 8.210 nan 0.000 0.505 259 V N 7.873 127.869 119.914 0.135 0.000 2.334 259 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 259 V C 0.309 176.453 176.094 0.083 0.000 1.016 259 V CA -0.549 61.835 62.300 0.139 0.000 0.832 259 V CB 1.228 33.087 31.823 0.060 0.000 0.999 259 V HN 0.517 nan 8.190 nan 0.000 0.439 260 L N 3.007 124.284 121.223 0.090 0.000 2.454 260 L HA 0.440 4.780 4.340 -0.000 0.000 0.256 260 L C 1.553 178.456 176.870 0.055 0.000 1.136 260 L CA -0.498 54.379 54.840 0.061 0.000 0.804 260 L CB 0.890 42.982 42.059 0.055 0.000 1.181 260 L HN 0.601 nan 8.230 nan 0.000 0.469 261 E N 0.536 120.762 120.200 0.044 0.000 2.265 261 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 261 E C 0.501 177.127 176.600 0.043 0.000 0.996 261 E CA 1.226 57.649 56.400 0.037 0.000 0.832 261 E CB -0.007 29.712 29.700 0.031 0.000 0.756 261 E HN 0.641 nan 8.360 nan 0.000 0.491 262 D N 0.072 120.505 120.400 0.055 0.000 2.340 262 D HA 0.092 4.731 4.640 -0.000 0.000 0.217 262 D C 0.269 176.617 176.300 0.079 0.000 1.081 262 D CA -0.159 53.878 54.000 0.062 0.000 0.842 262 D CB -0.033 40.807 40.800 0.067 0.000 0.934 262 D HN -0.008 nan 8.370 nan 0.000 0.511 263 A N 0.587 123.458 122.820 0.085 0.000 2.386 263 A HA 0.199 4.519 4.320 -0.000 0.000 0.248 263 A C 0.183 177.817 177.584 0.083 0.000 1.082 263 A CA -0.394 51.711 52.037 0.112 0.000 0.789 263 A CB 0.327 19.411 19.000 0.140 0.000 1.025 263 A HN 0.101 nan 8.150 nan 0.000 0.490 264 D N 2.233 122.695 120.400 0.103 0.000 2.383 264 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 264 D C 1.084 177.398 176.300 0.023 0.000 1.263 264 D CA 0.040 54.082 54.000 0.070 0.000 0.936 264 D CB 0.006 40.864 40.800 0.095 0.000 1.053 264 D HN 0.449 nan 8.370 nan 0.000 0.507 265 L N 2.617 123.839 121.223 -0.001 0.000 2.127 265 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 265 L C 2.119 178.954 176.870 -0.059 0.000 1.089 265 L CA 0.984 55.798 54.840 -0.042 0.000 0.757 265 L CB -0.270 41.773 42.059 -0.027 0.000 0.899 265 L HN 0.382 nan 8.230 nan 0.000 0.434 266 E N 0.985 121.168 120.200 -0.028 0.000 2.046 266 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 266 E C 2.143 178.723 176.600 -0.032 0.000 0.982 266 E CA 1.085 57.469 56.400 -0.026 0.000 0.800 266 E CB -0.260 29.437 29.700 -0.005 0.000 0.756 266 E HN 0.385 nan 8.360 nan 0.000 0.449 267 L N 0.023 121.241 121.223 -0.008 0.000 2.046 267 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 267 L C 2.109 178.943 176.870 -0.061 0.000 1.077 267 L CA 1.984 56.835 54.840 0.018 0.000 0.747 267 L CB -0.601 41.512 42.059 0.090 0.000 0.896 267 L HN 0.175 nan 8.230 nan 0.000 0.432 268 T N 0.151 114.581 114.554 -0.206 0.000 2.652 268 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 268 T C 1.933 176.342 174.700 -0.484 0.000 1.039 268 T CA 1.453 63.138 62.100 -0.692 0.000 1.153 268 T CB -0.501 67.958 68.868 -0.681 0.000 0.863 268 T HN 0.582 nan 8.240 nan 0.000 0.428 269 A N 1.797 124.468 122.820 -0.249 0.000 1.908 269 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 269 A C 2.276 179.810 177.584 -0.083 0.000 1.181 269 A CA 1.667 53.618 52.037 -0.142 0.000 0.627 269 A CB -0.457 18.493 19.000 -0.083 0.000 0.818 269 A HN 0.453 nan 8.150 nan 0.000 0.445 270 K N -0.484 119.881 120.400 -0.059 0.000 2.057 270 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 270 K C 1.805 178.409 176.600 0.007 0.000 1.050 270 K CA 1.235 57.515 56.287 -0.012 0.000 0.935 270 K CB -0.272 32.230 32.500 0.004 0.000 0.715 270 K HN 0.455 nan 8.250 nan 0.000 0.439 271 N N 1.185 119.883 118.700 -0.003 0.000 2.142 271 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 271 N C 1.947 177.485 175.510 0.046 0.000 1.023 271 N CA 1.020 54.109 53.050 0.066 0.000 0.852 271 N CB -0.072 38.547 38.487 0.220 0.000 0.998 271 N HN 0.159 nan 8.380 nan 0.000 0.424 272 I N 1.205 121.752 120.570 -0.039 0.000 2.286 272 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 272 I C 2.079 178.212 176.117 0.027 0.000 1.115 272 I CA 0.669 61.953 61.300 -0.027 0.000 1.392 272 I CB -0.093 37.847 38.000 -0.099 0.000 1.065 272 I HN 0.080 nan 8.210 nan 0.000 0.418 273 I N 0.999 121.618 120.570 0.083 0.000 2.163 273 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 273 I C 2.865 179.107 176.117 0.208 0.000 1.081 273 I CA 1.765 63.198 61.300 0.222 0.000 1.353 273 I CB -1.429 36.659 38.000 0.146 0.000 1.054 273 I HN 0.167 nan 8.210 nan 0.000 0.407 274 A N 0.753 123.637 122.820 0.107 0.000 1.902 274 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 274 A C 2.476 180.093 177.584 0.055 0.000 1.181 274 A CA 1.901 53.988 52.037 0.083 0.000 0.623 274 A CB -1.307 17.724 19.000 0.052 0.000 0.818 274 A HN 0.439 nan 8.150 nan 0.000 0.443 275 G N -0.815 108.000 108.800 0.025 0.000 2.402 275 G HA2 0.086 4.046 3.960 -0.000 0.000 0.216 275 G HA3 0.086 4.046 3.960 -0.000 0.000 0.216 275 G C 1.697 176.552 174.900 -0.075 0.000 1.162 275 G CA 1.282 46.373 45.100 -0.015 0.000 0.777 275 G HN 0.770 nan 8.290 nan 0.000 0.539 276 A N 0.052 122.777 122.820 -0.157 0.000 1.930 276 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 276 A C 1.875 179.133 177.584 -0.543 0.000 1.176 276 A CA 0.877 52.669 52.037 -0.408 0.000 0.632 276 A CB -0.272 18.346 19.000 -0.637 0.000 0.819 276 A HN 0.291 nan 8.150 nan 0.000 0.445 277 F N 0.278 120.223 119.950 -0.009 0.000 2.727 277 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 277 F C 1.659 177.463 175.800 0.006 0.000 1.097 277 F CA -0.443 57.552 58.000 -0.008 0.000 1.330 277 F CB -0.343 38.653 39.000 -0.007 0.000 1.084 277 F HN 0.169 nan 8.300 nan 0.000 0.578 278 G N -0.661 108.214 108.800 0.124 0.000 2.305 278 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.243 278 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.243 278 G C -0.050 174.948 174.900 0.163 0.000 1.288 278 G CA -0.006 45.169 45.100 0.125 0.000 0.901 278 G HN 0.403 nan 8.290 nan 0.000 0.516 279 Y N 1.661 121.963 120.300 0.004 0.000 3.491 279 Y HA -0.331 4.219 4.550 -0.000 0.000 0.215 279 Y C 1.362 177.245 175.900 -0.028 0.000 1.219 279 Y CA 0.714 58.796 58.100 -0.029 0.000 1.485 279 Y CB -1.866 36.544 38.460 -0.083 0.000 1.450 279 Y HN 1.161 nan 8.280 nan 0.000 0.603 280 S N -1.746 113.999 115.700 0.075 0.000 3.587 280 S HA -0.120 4.350 4.470 -0.000 0.000 0.337 280 S C 1.533 176.091 174.600 -0.069 0.000 1.119 280 S CA 1.503 59.718 58.200 0.024 0.000 0.976 280 S CB -1.678 61.509 63.200 -0.022 0.000 0.922 280 S HN 2.353 nan 8.310 nan 0.000 0.503 281 G N 0.145 108.880 108.800 -0.108 0.000 2.162 281 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 281 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 281 G C -0.036 174.577 174.900 -0.479 0.000 0.976 281 G CA 0.515 45.482 45.100 -0.221 0.000 0.655 281 G HN 0.697 nan 8.290 nan 0.000 0.533 282 Q N 0.191 119.603 119.800 -0.647 0.000 2.938 282 Q HA 0.329 4.669 4.340 -0.000 0.000 0.343 282 Q C 0.637 175.950 176.000 -1.145 0.000 1.185 282 Q CA 0.187 55.212 55.803 -1.296 0.000 0.939 282 Q CB 0.160 28.325 28.738 -0.954 0.000 1.480 282 Q HN 0.523 nan 8.270 nan 0.000 0.442 283 R N -0.853 119.127 120.500 -0.866 0.000 2.621 283 R HA 0.285 4.625 4.340 -0.000 0.000 0.284 283 R C 0.030 176.334 176.300 0.007 0.000 0.998 283 R CA -0.644 55.342 56.100 -0.190 0.000 0.895 283 R CB 1.118 31.426 30.300 0.014 0.000 1.195 283 R HN 0.229 nan 8.270 nan 0.000 0.450 284 C N 0.532 119.986 119.300 0.256 0.000 2.432 284 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 284 C C 1.119 176.205 174.990 0.161 0.000 1.249 284 C CA 0.812 59.998 59.018 0.280 0.000 1.725 284 C CB -0.261 27.643 27.740 0.274 0.000 2.028 284 C HN 0.666 nan 8.230 nan 0.000 0.477 285 T N 1.728 116.367 114.554 0.141 0.000 2.747 285 T HA 0.576 4.926 4.350 -0.000 0.000 0.301 285 T C -0.232 174.488 174.700 0.033 0.000 0.952 285 T CA 0.428 62.599 62.100 0.118 0.000 0.983 285 T CB 0.295 69.257 68.868 0.158 0.000 0.930 285 T HN 0.610 nan 8.240 nan 0.000 0.494 286 A N 2.761 125.589 122.820 0.014 0.000 2.583 286 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 286 A C -0.616 176.944 177.584 -0.039 0.000 1.055 286 A CA -0.847 51.171 52.037 -0.031 0.000 0.714 286 A CB 0.808 19.767 19.000 -0.068 0.000 1.277 286 A HN 0.514 nan 8.150 nan 0.000 0.406 287 V N 3.105 122.990 119.914 -0.049 0.000 2.434 287 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 287 V C 1.030 177.066 176.094 -0.097 0.000 1.005 287 V CA 1.021 63.295 62.300 -0.044 0.000 1.089 287 V CB 0.176 31.982 31.823 -0.029 0.000 0.978 287 V HN 0.877 nan 8.190 nan 0.000 0.474 288 K N 4.856 125.213 120.400 -0.071 0.000 2.402 288 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 288 K C 0.296 176.848 176.600 -0.080 0.000 1.056 288 K CA -0.126 56.109 56.287 -0.086 0.000 1.069 288 K CB 0.660 33.124 32.500 -0.060 0.000 0.888 288 K HN 0.791 nan 8.250 nan 0.000 0.546 289 R N -0.535 119.925 120.500 -0.067 0.000 2.563 289 R HA 0.318 4.658 4.340 -0.000 0.000 0.262 289 R C -1.336 174.936 176.300 -0.046 0.000 1.128 289 R CA -0.735 55.319 56.100 -0.076 0.000 0.969 289 R CB 1.058 31.287 30.300 -0.119 0.000 1.251 289 R HN -0.250 nan 8.270 nan 0.000 0.442 290 V N 4.620 124.509 119.914 -0.042 0.000 2.347 290 V HA 0.335 4.454 4.120 -0.000 0.000 0.280 290 V C -0.036 176.045 176.094 -0.021 0.000 1.021 290 V CA -0.644 61.646 62.300 -0.017 0.000 0.847 290 V CB 1.332 33.143 31.823 -0.019 0.000 0.990 290 V HN 0.587 nan 8.190 nan 0.000 0.444 291 L N 6.287 127.508 121.223 -0.004 0.000 2.321 291 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 291 L C -0.302 176.576 176.870 0.014 0.000 1.050 291 L CA -0.318 54.518 54.840 -0.006 0.000 0.893 291 L CB 1.338 43.394 42.059 -0.005 0.000 1.272 291 L HN 0.461 nan 8.230 nan 0.000 0.435 292 V N 4.656 124.574 119.914 0.007 0.000 2.513 292 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 292 V C 0.461 176.562 176.094 0.012 0.000 1.035 292 V CA -0.702 61.606 62.300 0.012 0.000 0.889 292 V CB 1.926 33.749 31.823 0.000 0.000 0.988 292 V HN 0.560 nan 8.190 nan 0.000 0.440 293 M N 4.036 123.648 119.600 0.019 0.000 2.248 293 M HA 0.153 4.632 4.480 -0.000 0.000 0.345 293 M C 1.372 177.680 176.300 0.013 0.000 1.243 293 M CA 0.460 55.770 55.300 0.018 0.000 1.090 293 M CB 0.442 33.056 32.600 0.023 0.000 1.683 293 M HN 0.773 nan 8.290 nan 0.000 0.450 294 E N 1.839 122.046 120.200 0.012 0.000 2.065 294 E HA -0.186 4.163 4.350 -0.000 0.000 0.201 294 E C 1.818 178.424 176.600 0.010 0.000 1.016 294 E CA 2.194 58.600 56.400 0.010 0.000 0.818 294 E CB -0.125 29.582 29.700 0.011 0.000 0.749 294 E HN 0.839 nan 8.360 nan 0.000 0.453 295 S N -0.095 115.611 115.700 0.012 0.000 2.440 295 S HA -0.148 4.322 4.470 -0.000 0.000 0.240 295 S C 1.956 176.562 174.600 0.010 0.000 1.014 295 S CA 1.625 59.831 58.200 0.011 0.000 0.980 295 S CB -0.447 62.761 63.200 0.014 0.000 0.775 295 S HN 0.168 nan 8.310 nan 0.000 0.499 296 V N -2.741 117.178 119.914 0.009 0.000 3.528 296 V HA 0.699 4.819 4.120 -0.000 0.000 0.294 296 V C 2.228 178.322 176.094 -0.001 0.000 1.404 296 V CA 0.034 62.337 62.300 0.005 0.000 1.065 296 V CB -0.719 31.109 31.823 0.008 0.000 0.904 296 V HN 0.428 nan 8.190 nan 0.000 0.435 297 A N 1.398 124.219 122.820 0.001 0.000 1.865 297 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 297 A C 1.851 179.434 177.584 -0.003 0.000 1.191 297 A CA 2.486 54.523 52.037 -0.002 0.000 0.623 297 A CB -0.821 18.181 19.000 0.003 0.000 0.826 297 A HN 0.511 nan 8.150 nan 0.000 0.444 298 D N -0.770 119.630 120.400 -0.000 0.000 2.116 298 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 298 D C 1.922 178.220 176.300 -0.005 0.000 0.998 298 D CA 1.641 55.641 54.000 -0.001 0.000 0.836 298 D CB -0.354 40.446 40.800 0.001 0.000 0.951 298 D HN 0.722 nan 8.370 nan 0.000 0.449 299 E N -0.360 119.837 120.200 -0.006 0.000 2.077 299 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 299 E C 2.107 178.697 176.600 -0.017 0.000 0.989 299 E CA 0.453 56.847 56.400 -0.009 0.000 0.800 299 E CB -0.090 29.606 29.700 -0.007 0.000 0.746 299 E HN 0.116 nan 8.360 nan 0.000 0.452 300 L N 0.388 121.598 121.223 -0.022 0.000 2.017 300 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 300 L C 2.272 179.125 176.870 -0.029 0.000 1.073 300 L CA 1.355 56.173 54.840 -0.036 0.000 0.745 300 L CB -0.468 41.562 42.059 -0.048 0.000 0.894 300 L HN 0.027 nan 8.230 nan 0.000 0.432 301 V N -0.045 119.858 119.914 -0.017 0.000 2.332 301 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 301 V C 2.679 178.767 176.094 -0.011 0.000 1.055 301 V CA 1.966 64.261 62.300 -0.008 0.000 1.038 301 V CB -0.742 31.081 31.823 0.000 0.000 0.651 301 V HN 0.590 nan 8.190 nan 0.000 0.450 302 E N 0.580 120.772 120.200 -0.013 0.000 2.110 302 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 302 E C 2.135 178.723 176.600 -0.020 0.000 0.988 302 E CA 1.539 57.929 56.400 -0.016 0.000 0.804 302 E CB -0.255 29.437 29.700 -0.014 0.000 0.745 302 E HN 0.545 nan 8.360 nan 0.000 0.458 303 K N -0.175 120.212 120.400 -0.022 0.000 2.057 303 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 303 K C 2.197 178.782 176.600 -0.024 0.000 1.050 303 K CA 1.472 57.744 56.287 -0.025 0.000 0.935 303 K CB -0.165 32.317 32.500 -0.030 0.000 0.715 303 K HN 0.231 nan 8.250 nan 0.000 0.439 304 I N 0.537 121.096 120.570 -0.019 0.000 2.315 304 I HA -0.233 3.936 4.170 -0.000 0.000 0.248 304 I C 2.648 178.758 176.117 -0.012 0.000 1.117 304 I CA 0.838 62.136 61.300 -0.002 0.000 1.404 304 I CB -0.229 37.783 38.000 0.020 0.000 1.071 304 I HN 0.162 nan 8.210 nan 0.000 0.419 305 R N 1.713 122.200 120.500 -0.022 0.000 2.083 305 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 305 R C 2.229 178.495 176.300 -0.057 0.000 1.137 305 R CA 2.261 58.337 56.100 -0.041 0.000 0.951 305 R CB -0.232 30.046 30.300 -0.037 0.000 0.851 305 R HN 0.562 nan 8.270 nan 0.000 0.434 306 E N 0.212 120.385 120.200 -0.045 0.000 2.204 306 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 306 E C 1.554 178.120 176.600 -0.056 0.000 0.989 306 E CA 1.035 57.406 56.400 -0.048 0.000 0.824 306 E CB -0.058 29.621 29.700 -0.035 0.000 0.756 306 E HN 0.343 nan 8.360 nan 0.000 0.477 307 K N 0.735 121.103 120.400 -0.053 0.000 2.228 307 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 307 K C 2.101 178.639 176.600 -0.104 0.000 1.051 307 K CA 0.808 57.061 56.287 -0.056 0.000 0.960 307 K CB 0.209 32.692 32.500 -0.029 0.000 0.743 307 K HN -0.013 nan 8.250 nan 0.000 0.458 308 V N 1.915 121.742 119.914 -0.146 0.000 2.427 308 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 308 V C 2.049 178.009 176.094 -0.225 0.000 1.051 308 V CA 1.455 63.584 62.300 -0.286 0.000 1.048 308 V CB -0.379 31.253 31.823 -0.319 0.000 0.666 308 V HN 0.289 nan 8.190 nan 0.000 0.456 309 L N 0.211 121.346 121.223 -0.147 0.000 2.265 309 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 309 L C 2.486 179.299 176.870 -0.095 0.000 1.117 309 L CA 1.305 56.077 54.840 -0.113 0.000 0.782 309 L CB -0.697 41.313 42.059 -0.082 0.000 0.914 309 L HN 0.373 nan 8.230 nan 0.000 0.441 310 A N -0.282 122.484 122.820 -0.090 0.000 2.123 310 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 310 A C 1.162 178.704 177.584 -0.070 0.000 1.152 310 A CA -0.048 51.949 52.037 -0.067 0.000 0.728 310 A CB -0.224 18.746 19.000 -0.051 0.000 0.814 310 A HN 0.232 nan 8.150 nan 0.000 0.464 311 L N 1.957 123.117 121.223 -0.105 0.000 2.453 311 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 311 L C 0.915 177.741 176.870 -0.073 0.000 1.182 311 L CA -0.259 54.522 54.840 -0.100 0.000 0.858 311 L CB 0.594 42.547 42.059 -0.177 0.000 1.120 311 L HN 0.378 nan 8.230 nan 0.000 0.474 312 T N 1.220 115.750 114.554 -0.041 0.000 2.910 312 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 312 T C -0.267 174.421 174.700 -0.021 0.000 1.015 312 T CA -0.599 61.485 62.100 -0.025 0.000 1.094 312 T CB 1.171 70.035 68.868 -0.008 0.000 0.968 312 T HN 0.344 nan 8.240 nan 0.000 0.521 313 I N 1.666 122.226 120.570 -0.016 0.000 2.499 313 I HA 0.701 4.871 4.170 -0.000 0.000 0.288 313 I C 0.701 176.821 176.117 0.004 0.000 1.048 313 I CA -0.546 60.749 61.300 -0.008 0.000 1.062 313 I CB 1.809 39.796 38.000 -0.022 0.000 1.238 313 I HN 1.100 nan 8.210 nan 0.000 0.426 314 G N 4.927 113.737 108.800 0.018 0.000 2.455 314 G HA2 0.053 4.012 3.960 -0.000 0.000 0.223 314 G HA3 0.053 4.012 3.960 -0.000 0.000 0.223 314 G C -1.593 173.329 174.900 0.035 0.000 1.226 314 G CA -0.728 44.385 45.100 0.022 0.000 0.948 314 G HN 0.420 nan 8.290 nan 0.000 0.478 315 N N 1.960 120.681 118.700 0.035 0.000 2.515 315 N HA 0.369 5.109 4.740 -0.000 0.000 0.279 315 N C -1.395 174.149 175.510 0.057 0.000 1.164 315 N CA -1.151 51.926 53.050 0.045 0.000 0.982 315 N CB 2.053 40.561 38.487 0.035 0.000 1.170 315 N HN 0.171 nan 8.380 nan 0.000 0.474 316 P HA -0.166 nan 4.420 nan 0.000 0.217 316 P C 0.903 178.257 177.300 0.091 0.000 1.150 316 P CA 1.406 64.558 63.100 0.086 0.000 0.832 316 P CB 0.267 32.025 31.700 0.096 0.000 0.787 317 E N 0.274 120.515 120.200 0.068 0.000 2.333 317 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 317 E C 0.466 177.088 176.600 0.036 0.000 1.007 317 E CA 0.996 57.423 56.400 0.045 0.000 0.845 317 E CB -0.788 28.915 29.700 0.006 0.000 0.766 317 E HN 0.298 nan 8.360 nan 0.000 0.507 318 D N 1.479 121.904 120.400 0.042 0.000 2.368 318 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 318 D C -0.370 175.957 176.300 0.045 0.000 1.112 318 D CA -0.051 53.969 54.000 0.033 0.000 0.834 318 D CB 0.148 40.962 40.800 0.022 0.000 0.953 318 D HN 0.047 nan 8.370 nan 0.000 0.505 319 D N 0.739 121.178 120.400 0.065 0.000 2.751 319 D HA -0.177 4.462 4.640 -0.000 0.000 0.233 319 D C 0.277 176.604 176.300 0.046 0.000 1.149 319 D CA 0.690 54.727 54.000 0.062 0.000 0.682 319 D CB -1.378 39.461 40.800 0.064 0.000 1.068 319 D HN 0.310 nan 8.370 nan 0.000 0.429 320 A N 0.364 123.211 122.820 0.046 0.000 2.462 320 A HA 0.125 4.445 4.320 -0.000 0.000 0.243 320 A C 1.385 178.998 177.584 0.049 0.000 1.076 320 A CA 0.034 52.094 52.037 0.038 0.000 0.773 320 A CB 0.578 19.599 19.000 0.035 0.000 1.010 320 A HN 0.002 nan 8.150 nan 0.000 0.493 321 D N 0.552 120.974 120.400 0.038 0.000 2.097 321 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 321 D C 0.484 176.830 176.300 0.076 0.000 0.989 321 D CA 1.449 55.480 54.000 0.052 0.000 0.827 321 D CB -0.036 40.781 40.800 0.028 0.000 0.966 321 D HN 0.399 nan 8.370 nan 0.000 0.456 322 I N 2.125 122.726 120.570 0.052 0.000 2.330 322 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 322 I C 0.605 176.758 176.117 0.060 0.000 1.025 322 I CA -0.171 61.165 61.300 0.060 0.000 1.197 322 I CB 0.792 38.807 38.000 0.025 0.000 1.358 322 I HN -0.151 nan 8.210 nan 0.000 0.467 323 T N 4.451 119.057 114.554 0.086 0.000 2.937 323 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 323 T C -2.717 172.022 174.700 0.066 0.000 1.012 323 T CA -2.279 59.873 62.100 0.087 0.000 0.997 323 T CB 1.594 70.545 68.868 0.137 0.000 1.136 323 T HN 0.148 nan 8.240 nan 0.000 0.551 324 P HA 0.226 nan 4.420 nan 0.000 0.269 324 P C -0.178 177.144 177.300 0.037 0.000 1.209 324 P CA -0.414 62.712 63.100 0.044 0.000 0.776 324 P CB 0.318 32.045 31.700 0.045 0.000 0.876 325 L N 2.715 123.950 121.223 0.020 0.000 2.472 325 L HA 0.056 4.395 4.340 -0.000 0.000 0.260 325 L C 2.046 178.910 176.870 -0.011 0.000 1.209 325 L CA -0.339 54.502 54.840 0.001 0.000 0.817 325 L CB -0.052 42.020 42.059 0.022 0.000 1.106 325 L HN 0.369 nan 8.230 nan 0.000 0.479 326 I N 0.504 121.039 120.570 -0.059 0.000 2.236 326 I HA -0.254 3.916 4.170 -0.000 0.000 0.249 326 I C 0.601 176.640 176.117 -0.130 0.000 1.102 326 I CA 1.746 62.952 61.300 -0.158 0.000 1.365 326 I CB -0.320 37.306 38.000 -0.622 0.000 1.051 326 I HN 0.911 nan 8.210 nan 0.000 0.420 327 D N -4.633 115.705 120.400 -0.104 0.000 2.692 327 D HA 0.192 4.832 4.640 -0.000 0.000 0.303 327 D C 0.597 176.882 176.300 -0.025 0.000 1.278 327 D CA -0.056 53.906 54.000 -0.062 0.000 0.852 327 D CB 0.279 41.029 40.800 -0.084 0.000 1.375 327 D HN -0.200 nan 8.370 nan 0.000 0.453 328 T N -0.401 114.144 114.554 -0.014 0.000 2.708 328 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 328 T C 1.527 176.238 174.700 0.019 0.000 1.037 328 T CA 1.566 63.668 62.100 0.003 0.000 1.146 328 T CB -0.264 68.603 68.868 -0.001 0.000 0.865 328 T HN 0.380 nan 8.240 nan 0.000 0.435 329 K N 0.894 121.301 120.400 0.010 0.000 2.103 329 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 329 K C 2.710 179.350 176.600 0.066 0.000 1.048 329 K CA 1.332 57.636 56.287 0.028 0.000 0.930 329 K CB -0.119 32.382 32.500 0.001 0.000 0.716 329 K HN 0.149 nan 8.250 nan 0.000 0.444 330 S N 0.295 116.021 115.700 0.044 0.000 2.368 330 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 330 S C 2.024 176.718 174.600 0.157 0.000 1.029 330 S CA 1.165 59.426 58.200 0.103 0.000 0.988 330 S CB -0.201 63.028 63.200 0.048 0.000 0.838 330 S HN 0.461 nan 8.310 nan 0.000 0.462 331 A N 2.037 124.913 122.820 0.092 0.000 1.933 331 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 331 A C 1.776 179.411 177.584 0.085 0.000 1.175 331 A CA 1.676 53.762 52.037 0.081 0.000 0.628 331 A CB -0.631 18.398 19.000 0.049 0.000 0.814 331 A HN 0.348 nan 8.150 nan 0.000 0.444 332 D N -1.632 118.821 120.400 0.089 0.000 2.117 332 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 332 D C 1.669 178.036 176.300 0.111 0.000 0.987 332 D CA 1.538 55.588 54.000 0.083 0.000 0.829 332 D CB -0.499 40.347 40.800 0.077 0.000 0.961 332 D HN 0.675 nan 8.370 nan 0.000 0.460 333 Y N 1.432 121.753 120.300 0.035 0.000 2.181 333 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 333 Y C 2.187 178.121 175.900 0.057 0.000 1.146 333 Y CA 1.171 59.298 58.100 0.044 0.000 1.164 333 Y CB -0.118 38.370 38.460 0.046 0.000 0.982 333 Y HN -0.217 nan 8.280 nan 0.000 0.515 334 V N 0.876 120.779 119.914 -0.019 0.000 2.343 334 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 334 V C 2.188 178.238 176.094 -0.072 0.000 1.051 334 V CA 2.293 64.547 62.300 -0.077 0.000 1.036 334 V CB -0.585 31.273 31.823 0.058 0.000 0.654 334 V HN 0.459 nan 8.190 nan 0.000 0.451 335 E N 0.207 120.396 120.200 -0.019 0.000 2.077 335 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 335 E C 2.345 178.929 176.600 -0.027 0.000 0.989 335 E CA 1.217 57.618 56.400 0.002 0.000 0.800 335 E CB -0.455 29.258 29.700 0.021 0.000 0.746 335 E HN 0.659 nan 8.360 nan 0.000 0.452 336 G N 1.427 110.188 108.800 -0.064 0.000 2.440 336 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 336 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 336 G C 1.602 176.436 174.900 -0.110 0.000 1.154 336 G CA 0.543 45.600 45.100 -0.072 0.000 0.767 336 G HN 0.107 nan 8.290 nan 0.000 0.552 337 L N -0.079 121.026 121.223 -0.196 0.000 2.093 337 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 337 L C 2.845 179.643 176.870 -0.120 0.000 1.085 337 L CA 0.590 55.320 54.840 -0.184 0.000 0.755 337 L CB -0.311 41.598 42.059 -0.250 0.000 0.904 337 L HN 0.202 nan 8.230 nan 0.000 0.435 338 I N -0.090 120.460 120.570 -0.034 0.000 2.226 338 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 338 I C 2.197 178.344 176.117 0.050 0.000 1.100 338 I CA 1.035 62.392 61.300 0.095 0.000 1.374 338 I CB -0.394 37.721 38.000 0.192 0.000 1.057 338 I HN 0.338 nan 8.210 nan 0.000 0.413 339 N N 0.758 119.470 118.700 0.020 0.000 2.084 339 N HA -0.231 4.508 4.740 -0.000 0.000 0.190 339 N C 1.526 177.023 175.510 -0.022 0.000 1.030 339 N CA 1.734 54.794 53.050 0.017 0.000 0.849 339 N CB -0.604 37.890 38.487 0.011 0.000 1.012 339 N HN 0.402 nan 8.380 nan 0.000 0.423 340 D N 0.403 120.770 120.400 -0.055 0.000 2.104 340 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 340 D C 1.804 178.035 176.300 -0.114 0.000 0.994 340 D CA 1.620 55.579 54.000 -0.067 0.000 0.830 340 D CB -0.088 40.672 40.800 -0.065 0.000 0.959 340 D HN 0.245 nan 8.370 nan 0.000 0.452 341 A N 0.072 122.757 122.820 -0.225 0.000 1.877 341 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 341 A C 2.129 179.553 177.584 -0.266 0.000 1.186 341 A CA 1.892 53.695 52.037 -0.390 0.000 0.620 341 A CB -1.070 17.384 19.000 -0.909 0.000 0.822 341 A HN 0.379 nan 8.150 nan 0.000 0.443 342 N N -0.384 118.235 118.700 -0.134 0.000 2.069 342 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 342 N C 1.141 176.666 175.510 0.024 0.000 1.031 342 N CA 1.334 54.422 53.050 0.063 0.000 0.852 342 N CB -0.182 38.403 38.487 0.163 0.000 1.018 342 N HN 0.398 nan 8.380 nan 0.000 0.423 343 D N 0.590 120.990 120.400 -0.001 0.000 2.144 343 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 343 D C 1.213 177.510 176.300 -0.006 0.000 0.984 343 D CA 1.181 55.182 54.000 0.002 0.000 0.834 343 D CB -0.018 40.781 40.800 -0.002 0.000 0.955 343 D HN 0.243 nan 8.370 nan 0.000 0.465 344 K N -0.910 119.474 120.400 -0.027 0.000 2.487 344 K HA 0.208 4.528 4.320 -0.000 0.000 0.192 344 K C 1.067 177.657 176.600 -0.016 0.000 1.027 344 K CA 0.505 56.778 56.287 -0.023 0.000 1.054 344 K CB 0.788 33.267 32.500 -0.035 0.000 0.824 344 K HN 0.178 nan 8.250 nan 0.000 0.510 345 G N 0.453 109.249 108.800 -0.007 0.000 2.192 345 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 345 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 345 G C 0.194 175.112 174.900 0.030 0.000 0.999 345 G CA -0.212 44.896 45.100 0.013 0.000 0.659 345 G HN 0.393 nan 8.290 nan 0.000 0.503 346 A N 0.330 123.153 122.820 0.006 0.000 2.466 346 A HA 0.613 4.933 4.320 -0.000 0.000 0.238 346 A C 0.639 178.386 177.584 0.273 0.000 1.074 346 A CA 1.345 53.422 52.037 0.066 0.000 0.774 346 A CB 0.267 19.150 19.000 -0.195 0.000 1.015 346 A HN 0.833 nan 8.150 nan 0.000 0.498 347 T N 1.960 116.702 114.554 0.314 0.000 2.770 347 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 347 T C 0.123 174.902 174.700 0.131 0.000 0.997 347 T CA 0.291 62.519 62.100 0.213 0.000 0.949 347 T CB 1.018 69.946 68.868 0.100 0.000 0.941 347 T HN 0.974 nan 8.240 nan 0.000 0.457 348 A N 4.061 126.809 122.820 -0.120 0.000 2.350 348 A HA 0.435 4.754 4.320 -0.000 0.000 0.293 348 A C 1.146 178.575 177.584 -0.258 0.000 1.231 348 A CA -0.470 51.220 52.037 -0.578 0.000 0.883 348 A CB -0.250 18.326 19.000 -0.706 0.000 1.133 348 A HN 0.995 nan 8.150 nan 0.000 0.533 349 L N 2.236 123.337 121.223 -0.204 0.000 2.558 349 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 349 L C 0.998 177.795 176.870 -0.122 0.000 1.128 349 L CA 0.842 55.613 54.840 -0.115 0.000 0.868 349 L CB -0.456 41.563 42.059 -0.067 0.000 1.006 349 L HN 0.849 nan 8.230 nan 0.000 0.454 350 T N -3.996 110.458 114.554 -0.167 0.000 2.906 350 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 350 T C -0.413 174.193 174.700 -0.156 0.000 1.061 350 T CA -0.794 61.219 62.100 -0.144 0.000 1.000 350 T CB 2.407 71.187 68.868 -0.146 0.000 1.103 350 T HN 0.012 nan 8.240 nan 0.000 0.486 351 E N 1.092 121.223 120.200 -0.116 0.000 2.529 351 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 351 E C -0.610 175.932 176.600 -0.097 0.000 0.966 351 E CA -0.173 56.169 56.400 -0.097 0.000 0.937 351 E CB 0.258 29.916 29.700 -0.070 0.000 0.923 351 E HN 0.527 nan 8.360 nan 0.000 0.468 352 I N 5.800 126.318 120.570 -0.086 0.000 2.291 352 I HA 0.204 4.373 4.170 -0.000 0.000 0.292 352 I C 0.198 176.297 176.117 -0.030 0.000 1.064 352 I CA -0.034 61.230 61.300 -0.060 0.000 1.269 352 I CB 0.484 38.459 38.000 -0.043 0.000 1.418 352 I HN 0.386 nan 8.210 nan 0.000 0.485 353 K N 7.192 127.578 120.400 -0.022 0.000 2.525 353 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 353 K C -1.323 175.276 176.600 -0.002 0.000 0.934 353 K CA -0.864 55.415 56.287 -0.013 0.000 0.802 353 K CB 2.442 34.930 32.500 -0.020 0.000 1.295 353 K HN 0.526 nan 8.250 nan 0.000 0.433 354 R N 2.780 123.282 120.500 0.003 0.000 2.575 354 R HA 0.248 4.588 4.340 -0.000 0.000 0.293 354 R C -1.606 174.698 176.300 0.007 0.000 0.983 354 R CA -0.501 55.604 56.100 0.009 0.000 0.887 354 R CB 1.852 32.161 30.300 0.016 0.000 1.184 354 R HN 0.768 nan 8.270 nan 0.000 0.445 355 E N 3.569 123.774 120.200 0.008 0.000 2.255 355 E HA 0.354 4.704 4.350 -0.000 0.000 0.256 355 E C 0.009 176.614 176.600 0.010 0.000 0.887 355 E CA 0.115 56.519 56.400 0.007 0.000 0.782 355 E CB 1.274 30.976 29.700 0.004 0.000 1.214 355 E HN 0.907 nan 8.360 nan 0.000 0.417 356 G N 4.896 113.701 108.800 0.009 0.000 2.565 356 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.295 356 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.295 356 G C 0.436 175.344 174.900 0.013 0.000 1.165 356 G CA 0.370 45.475 45.100 0.009 0.000 0.977 356 G HN 0.611 nan 8.290 nan 0.000 0.546 357 N N 0.456 119.165 118.700 0.016 0.000 2.234 357 N HA 0.279 5.019 4.740 -0.000 0.000 0.227 357 N C 0.054 175.579 175.510 0.024 0.000 1.151 357 N CA 0.031 53.092 53.050 0.020 0.000 0.865 357 N CB 0.706 39.203 38.487 0.016 0.000 1.066 357 N HN 0.481 nan 8.380 nan 0.000 0.515 358 L N 1.814 123.050 121.223 0.022 0.000 2.270 358 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 358 L C -0.583 176.299 176.870 0.020 0.000 1.059 358 L CA -0.225 54.629 54.840 0.023 0.000 0.839 358 L CB 0.066 42.137 42.059 0.020 0.000 1.221 358 L HN -0.043 nan 8.230 nan 0.000 0.431 359 I N 4.432 125.017 120.570 0.026 0.000 2.359 359 I HA 0.272 4.442 4.170 -0.000 0.000 0.294 359 I C 0.069 176.198 176.117 0.019 0.000 0.987 359 I CA -0.602 60.713 61.300 0.025 0.000 1.225 359 I CB 1.226 39.250 38.000 0.040 0.000 1.366 359 I HN 0.544 nan 8.210 nan 0.000 0.466 360 C N 7.223 126.523 119.300 -0.000 0.000 2.657 360 C HA 0.203 4.663 4.460 -0.000 0.000 0.404 360 C C -1.821 173.154 174.990 -0.026 0.000 1.291 360 C CA -0.783 58.221 59.018 -0.025 0.000 2.218 360 C CB -0.334 27.379 27.740 -0.044 0.000 2.687 360 C HN 0.513 nan 8.230 nan 0.000 0.634 361 P HA 0.215 nan 4.420 nan 0.000 0.267 361 P C -0.991 176.249 177.300 -0.099 0.000 1.209 361 P CA 0.850 63.879 63.100 -0.119 0.000 0.763 361 P CB 0.246 31.654 31.700 -0.487 0.000 0.816 362 I N 4.100 124.705 120.570 0.058 0.000 2.433 362 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 362 I C 0.097 176.255 176.117 0.068 0.000 1.001 362 I CA -1.143 60.139 61.300 -0.030 0.000 1.119 362 I CB 1.974 39.912 38.000 -0.104 0.000 1.289 362 I HN 0.175 nan 8.210 nan 0.000 0.438 363 L N 7.304 128.500 121.223 -0.046 0.000 2.280 363 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 363 L C -1.488 175.343 176.870 -0.066 0.000 1.023 363 L CA 0.195 55.059 54.840 0.039 0.000 0.819 363 L CB 0.481 42.556 42.059 0.028 0.000 1.212 363 L HN 0.324 nan 8.230 nan 0.000 0.420 364 F N 3.971 123.944 119.950 0.038 0.000 2.388 364 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 364 F C 0.347 176.145 175.800 -0.003 0.000 1.122 364 F CA -0.479 57.526 58.000 0.010 0.000 1.056 364 F CB 1.252 40.251 39.000 -0.002 0.000 1.155 364 F HN 0.524 nan 8.300 nan 0.000 0.461 365 D N 2.908 123.445 120.400 0.229 0.000 2.385 365 D HA 0.309 4.949 4.640 -0.000 0.000 0.254 365 D C -0.170 176.200 176.300 0.117 0.000 1.053 365 D CA -0.230 53.843 54.000 0.123 0.000 0.992 365 D CB 0.948 41.790 40.800 0.070 0.000 1.145 365 D HN 0.283 nan 8.370 nan 0.000 0.523 366 K N -0.319 120.115 120.400 0.057 0.000 3.129 366 K HA -0.089 4.231 4.320 -0.000 0.000 0.273 366 K C -0.749 175.856 176.600 0.007 0.000 1.123 366 K CA 0.216 56.523 56.287 0.034 0.000 0.800 366 K CB -2.404 30.123 32.500 0.045 0.000 1.238 366 K HN 0.229 nan 8.250 nan 0.000 0.492 367 V N 1.726 121.631 119.914 -0.014 0.000 2.530 367 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 367 V C 1.236 177.284 176.094 -0.076 0.000 1.048 367 V CA 0.226 62.480 62.300 -0.076 0.000 0.997 367 V CB 1.527 33.287 31.823 -0.106 0.000 0.987 367 V HN 0.478 nan 8.190 nan 0.000 0.477 368 T N 0.137 114.646 114.554 -0.075 0.000 2.950 368 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 368 T C 1.136 175.813 174.700 -0.039 0.000 1.035 368 T CA 0.125 62.200 62.100 -0.041 0.000 1.028 368 T CB 1.541 70.407 68.868 -0.004 0.000 1.109 368 T HN 0.748 nan 8.240 nan 0.000 0.514 369 T N -2.225 112.352 114.554 0.039 0.000 3.098 369 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 369 T C 1.143 176.062 174.700 0.365 0.000 1.145 369 T CA 1.238 63.470 62.100 0.219 0.000 1.092 369 T CB -0.562 68.521 68.868 0.358 0.000 0.908 369 T HN 0.711 nan 8.240 nan 0.000 0.526 370 D N 0.398 120.900 120.400 0.171 0.000 2.347 370 D HA 0.112 4.751 4.640 -0.000 0.000 0.213 370 D C 0.450 176.819 176.300 0.115 0.000 0.985 370 D CA 0.201 54.282 54.000 0.136 0.000 0.879 370 D CB -0.221 40.620 40.800 0.068 0.000 0.919 370 D HN 0.452 nan 8.370 nan 0.000 0.526 371 M N 0.037 119.684 119.600 0.078 0.000 2.233 371 M HA 0.344 4.823 4.480 -0.000 0.000 0.355 371 M C 1.272 177.619 176.300 0.078 0.000 1.191 371 M CA -0.476 54.832 55.300 0.014 0.000 1.101 371 M CB 1.793 34.332 32.600 -0.101 0.000 1.592 371 M HN -0.241 nan 8.290 nan 0.000 0.461 372 R N 0.843 121.387 120.500 0.073 0.000 2.127 372 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 372 R C 1.800 178.140 176.300 0.068 0.000 1.134 372 R CA 1.126 57.302 56.100 0.128 0.000 0.975 372 R CB -0.416 29.921 30.300 0.061 0.000 0.865 372 R HN 0.545 nan 8.270 nan 0.000 0.447 373 L N 0.600 121.788 121.223 -0.059 0.000 2.265 373 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 373 L C 1.979 178.756 176.870 -0.155 0.000 1.117 373 L CA 1.467 56.242 54.840 -0.109 0.000 0.782 373 L CB -0.321 41.619 42.059 -0.198 0.000 0.914 373 L HN 0.109 nan 8.230 nan 0.000 0.441 374 A N -2.176 120.482 122.820 -0.271 0.000 2.119 374 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 374 A C 1.557 178.667 177.584 -0.791 0.000 1.152 374 A CA 1.185 52.860 52.037 -0.602 0.000 0.708 374 A CB -0.613 17.884 19.000 -0.837 0.000 0.805 374 A HN 0.662 nan 8.150 nan 0.000 0.460 375 W N -0.601 120.733 121.300 0.056 0.000 3.638 375 W HA 0.261 4.921 4.660 -0.000 0.000 0.226 375 W C 0.351 176.984 176.519 0.189 0.000 1.065 375 W CA -0.388 57.023 57.345 0.111 0.000 1.751 375 W CB 0.179 29.689 29.460 0.084 0.000 0.873 375 W HN 0.023 nan 8.180 nan 0.000 0.786 376 E N 2.331 122.754 120.200 0.372 0.000 2.360 376 E HA 0.032 4.382 4.350 -0.000 0.000 0.269 376 E C -0.243 176.518 176.600 0.268 0.000 1.022 376 E CA -0.091 56.525 56.400 0.360 0.000 0.887 376 E CB 0.867 30.766 29.700 0.331 0.000 0.990 376 E HN 0.010 nan 8.360 nan 0.000 0.426 377 E N 4.565 124.918 120.200 0.255 0.000 2.166 377 E HA 0.023 4.373 4.350 -0.000 0.000 0.279 377 E C -1.841 174.947 176.600 0.313 0.000 1.095 377 E CA -1.666 54.814 56.400 0.133 0.000 0.888 377 E CB 0.682 30.338 29.700 -0.074 0.000 1.041 377 E HN 0.246 nan 8.360 nan 0.000 0.414 378 P HA 0.024 nan 4.420 nan 0.000 0.217 378 P C -0.257 177.314 177.300 0.452 0.000 1.154 378 P CA 0.135 63.429 63.100 0.324 0.000 0.841 378 P CB 0.153 31.932 31.700 0.131 0.000 0.790 379 F N -0.745 119.272 119.950 0.112 0.000 3.040 379 F HA -0.085 4.441 4.527 -0.000 0.000 0.298 379 F C 0.625 176.470 175.800 0.075 0.000 0.948 379 F CA 0.975 59.029 58.000 0.089 0.000 1.022 379 F CB -1.543 37.538 39.000 0.135 0.000 1.023 379 F HN 0.052 nan 8.300 nan 0.000 0.742 380 G N -0.202 108.661 108.800 0.104 0.000 2.692 380 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 380 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 380 G C -2.975 171.954 174.900 0.049 0.000 1.423 380 G CA -0.967 44.177 45.100 0.074 0.000 0.843 380 G HN -0.141 nan 8.290 nan 0.000 0.486 381 P HA 0.257 nan 4.420 nan 0.000 0.225 381 P C -0.570 176.915 177.300 0.308 0.000 1.768 381 P CA -0.055 63.189 63.100 0.240 0.000 0.943 381 P CB 0.204 32.063 31.700 0.265 0.000 1.936 382 V N 2.454 122.459 119.914 0.153 0.000 2.531 382 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 382 V C -0.219 175.911 176.094 0.060 0.000 1.034 382 V CA -0.857 61.551 62.300 0.180 0.000 0.865 382 V CB 2.406 34.340 31.823 0.184 0.000 0.995 382 V HN 0.093 nan 8.190 nan 0.000 0.424 383 L N 8.445 129.735 121.223 0.113 0.000 2.343 383 L HA 0.768 5.107 4.340 -0.000 0.000 0.278 383 L C -2.640 174.292 176.870 0.104 0.000 0.996 383 L CA -1.654 53.191 54.840 0.008 0.000 0.831 383 L CB 2.356 44.362 42.059 -0.088 0.000 1.232 383 L HN 0.420 nan 8.230 nan 0.000 0.413 384 P HA 0.336 nan 4.420 nan 0.000 0.294 384 P C -1.193 176.109 177.300 0.003 0.000 1.294 384 P CA -0.410 62.716 63.100 0.044 0.000 0.827 384 P CB 1.787 33.456 31.700 -0.052 0.000 0.992 385 I N 4.857 125.442 120.570 0.024 0.000 2.362 385 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 385 I C 0.545 176.650 176.117 -0.020 0.000 0.994 385 I CA -0.822 60.479 61.300 0.002 0.000 1.158 385 I CB 1.036 39.050 38.000 0.022 0.000 1.315 385 I HN 0.264 nan 8.210 nan 0.000 0.451 386 I N 6.391 126.935 120.570 -0.044 0.000 2.354 386 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 386 I C 0.301 176.401 176.117 -0.029 0.000 1.007 386 I CA -0.702 60.566 61.300 -0.054 0.000 1.167 386 I CB 0.994 38.933 38.000 -0.103 0.000 1.320 386 I HN 0.388 nan 8.210 nan 0.000 0.458 387 R N 5.273 125.764 120.500 -0.015 0.000 2.347 387 R HA 0.424 4.764 4.340 -0.000 0.000 0.304 387 R C -0.351 175.949 176.300 -0.000 0.000 1.072 387 R CA -0.342 55.756 56.100 -0.004 0.000 0.980 387 R CB 1.023 31.324 30.300 0.002 0.000 0.986 387 R HN 0.542 nan 8.270 nan 0.000 0.448 388 V N -0.682 119.235 119.914 0.005 0.000 2.919 388 V HA 0.513 4.633 4.120 -0.000 0.000 0.316 388 V C 0.806 176.909 176.094 0.014 0.000 1.077 388 V CA -0.614 61.692 62.300 0.010 0.000 0.977 388 V CB 2.009 33.840 31.823 0.012 0.000 1.039 388 V HN 0.900 nan 8.190 nan 0.000 0.441 389 T N -1.679 112.885 114.554 0.016 0.000 3.054 389 T HA 0.412 4.761 4.350 -0.000 0.000 0.255 389 T C 0.544 175.255 174.700 0.018 0.000 1.035 389 T CA 0.492 62.602 62.100 0.017 0.000 0.941 389 T CB -0.452 68.426 68.868 0.016 0.000 1.026 389 T HN 1.663 nan 8.240 nan 0.000 0.533 390 S N -0.760 114.951 115.700 0.020 0.000 2.567 390 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 390 S C 0.523 175.136 174.600 0.021 0.000 1.152 390 S CA -0.471 57.741 58.200 0.020 0.000 0.835 390 S CB 1.383 64.595 63.200 0.020 0.000 1.115 390 S HN -0.116 nan 8.310 nan 0.000 0.459 391 V N 1.625 121.552 119.914 0.021 0.000 2.515 391 V HA -0.111 4.009 4.120 -0.000 0.000 0.250 391 V C 2.737 178.842 176.094 0.020 0.000 1.058 391 V CA 2.305 64.617 62.300 0.020 0.000 1.064 391 V CB -1.029 30.805 31.823 0.018 0.000 0.675 391 V HN 1.028 nan 8.190 nan 0.000 0.461 392 E N 0.484 120.696 120.200 0.021 0.000 2.077 392 E HA -0.304 4.045 4.350 -0.000 0.000 0.193 392 E C 2.245 178.862 176.600 0.027 0.000 0.989 392 E CA 1.786 58.200 56.400 0.022 0.000 0.800 392 E CB -0.081 29.632 29.700 0.021 0.000 0.746 392 E HN 0.751 nan 8.360 nan 0.000 0.452 393 E N -0.099 120.118 120.200 0.028 0.000 2.072 393 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 393 E C 1.988 178.611 176.600 0.038 0.000 0.985 393 E CA 0.946 57.367 56.400 0.035 0.000 0.801 393 E CB -0.155 29.564 29.700 0.031 0.000 0.750 393 E HN 0.338 nan 8.360 nan 0.000 0.452 394 A N 1.135 123.973 122.820 0.029 0.000 1.908 394 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 394 A C 2.144 179.748 177.584 0.033 0.000 1.181 394 A CA 1.366 53.419 52.037 0.026 0.000 0.627 394 A CB -0.615 18.398 19.000 0.021 0.000 0.818 394 A HN 0.340 nan 8.150 nan 0.000 0.445 395 I N 0.208 120.796 120.570 0.031 0.000 2.315 395 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 395 I C 2.640 178.787 176.117 0.049 0.000 1.117 395 I CA 1.694 63.013 61.300 0.031 0.000 1.404 395 I CB -0.480 37.532 38.000 0.020 0.000 1.071 395 I HN 0.652 nan 8.210 nan 0.000 0.419 396 E N 1.661 121.894 120.200 0.055 0.000 2.072 396 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 396 E C 2.236 178.908 176.600 0.120 0.000 0.985 396 E CA 1.181 57.623 56.400 0.071 0.000 0.801 396 E CB -0.397 29.339 29.700 0.060 0.000 0.750 396 E HN 0.465 nan 8.360 nan 0.000 0.452 397 I N 1.445 122.093 120.570 0.130 0.000 2.179 397 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 397 I C 2.804 179.051 176.117 0.218 0.000 1.088 397 I CA 1.226 62.648 61.300 0.202 0.000 1.357 397 I CB -0.313 37.740 38.000 0.088 0.000 1.051 397 I HN 0.196 nan 8.210 nan 0.000 0.409 398 S N 1.033 116.805 115.700 0.120 0.000 2.353 398 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 398 S C 1.810 176.499 174.600 0.149 0.000 1.035 398 S CA 1.793 60.059 58.200 0.110 0.000 1.025 398 S CB -0.262 62.973 63.200 0.058 0.000 0.902 398 S HN 0.402 nan 8.310 nan 0.000 0.440 399 N N 0.957 119.727 118.700 0.116 0.000 2.396 399 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 399 N C 1.482 177.052 175.510 0.100 0.000 1.028 399 N CA 0.626 53.730 53.050 0.091 0.000 0.893 399 N CB -0.231 38.288 38.487 0.052 0.000 0.967 399 N HN 0.463 nan 8.380 nan 0.000 0.440 400 K N 0.383 120.874 120.400 0.152 0.000 2.283 400 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 400 K C 0.710 177.335 176.600 0.043 0.000 1.048 400 K CA 0.121 56.450 56.287 0.071 0.000 0.948 400 K CB 0.022 32.562 32.500 0.066 0.000 0.742 400 K HN -0.024 nan 8.250 nan 0.000 0.458 401 S N 1.379 117.245 115.700 0.277 0.000 2.568 401 S HA -0.048 4.422 4.470 -0.000 0.000 0.282 401 S C 1.195 175.846 174.600 0.085 0.000 1.338 401 S CA -0.411 57.970 58.200 0.301 0.000 1.045 401 S CB 0.717 64.175 63.200 0.431 0.000 0.873 401 S HN 0.311 nan 8.310 nan 0.000 0.516 402 E N 3.170 123.342 120.200 -0.046 0.000 2.358 402 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 402 E C -0.486 176.006 176.600 -0.179 0.000 1.010 402 E CA 0.600 56.890 56.400 -0.184 0.000 0.856 402 E CB -0.209 29.293 29.700 -0.329 0.000 0.795 402 E HN 0.723 nan 8.360 nan 0.000 0.504 403 Y N 0.462 120.809 120.300 0.079 0.000 2.335 403 Y HA 0.525 5.075 4.550 -0.000 0.000 0.323 403 Y C 1.212 177.142 175.900 0.050 0.000 1.224 403 Y CA 0.008 58.148 58.100 0.066 0.000 1.241 403 Y CB 1.953 40.468 38.460 0.091 0.000 1.235 403 Y HN 0.011 nan 8.280 nan 0.000 0.492 404 G N 2.089 111.007 108.800 0.197 0.000 4.775 404 G HA2 0.218 4.178 3.960 -0.000 0.000 0.222 404 G HA3 0.218 4.178 3.960 -0.000 0.000 0.222 404 G C -0.206 174.716 174.900 0.035 0.000 0.974 404 G CA -0.211 44.944 45.100 0.092 0.000 0.614 404 G HN 0.547 nan 8.290 nan 0.000 0.427 405 L N -0.115 121.135 121.223 0.045 0.000 2.013 405 L HA 0.490 4.830 4.340 -0.000 0.000 0.204 405 L C 1.012 177.868 176.870 -0.024 0.000 1.081 405 L CA 1.870 56.694 54.840 -0.026 0.000 0.751 405 L CB -0.430 41.642 42.059 0.020 0.000 0.901 405 L HN 0.401 nan 8.230 nan 0.000 0.440 406 Q N -2.023 117.797 119.800 0.034 0.000 2.615 406 Q HA 0.715 5.055 4.340 -0.000 0.000 0.298 406 Q C -1.626 174.399 176.000 0.043 0.000 1.023 406 Q CA -0.584 55.249 55.803 0.050 0.000 0.768 406 Q CB 2.303 31.123 28.738 0.137 0.000 1.500 406 Q HN 0.329 nan 8.270 nan 0.000 0.441 407 A N 0.441 123.280 122.820 0.032 0.000 2.572 407 A HA 0.784 5.104 4.320 -0.000 0.000 0.295 407 A C -1.374 176.200 177.584 -0.017 0.000 1.072 407 A CA -0.525 51.515 52.037 0.006 0.000 0.691 407 A CB 2.154 21.140 19.000 -0.023 0.000 1.291 407 A HN 0.424 nan 8.150 nan 0.000 0.404 408 S N 0.451 116.124 115.700 -0.045 0.000 2.482 408 S HA 0.696 5.166 4.470 -0.000 0.000 0.303 408 S C -0.741 173.705 174.600 -0.257 0.000 1.091 408 S CA -0.303 57.786 58.200 -0.185 0.000 1.057 408 S CB 0.787 63.904 63.200 -0.139 0.000 1.031 408 S HN 0.489 nan 8.310 nan 0.000 0.485 409 I N 3.264 123.572 120.570 -0.435 0.000 2.410 409 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 409 I C -1.397 174.433 176.117 -0.479 0.000 1.009 409 I CA -0.434 60.672 61.300 -0.324 0.000 1.111 409 I CB 1.079 38.920 38.000 -0.266 0.000 1.262 409 I HN 0.503 nan 8.210 nan 0.000 0.443 410 F N 4.591 124.512 119.950 -0.049 0.000 2.332 410 F HA 0.575 5.101 4.527 -0.000 0.000 0.368 410 F C 0.499 176.289 175.800 -0.018 0.000 1.110 410 F CA -0.332 57.652 58.000 -0.026 0.000 1.087 410 F CB 1.675 40.671 39.000 -0.006 0.000 1.235 410 F HN 0.369 nan 8.300 nan 0.000 0.470 411 T N 1.511 116.128 114.554 0.104 0.000 2.770 411 T HA 0.215 4.564 4.350 -0.000 0.000 0.323 411 T C -0.246 174.533 174.700 0.132 0.000 1.683 411 T CA -0.708 61.447 62.100 0.091 0.000 1.024 411 T CB 1.196 70.084 68.868 0.032 0.000 1.557 411 T HN 0.412 nan 8.240 nan 0.000 0.494 412 N N 1.216 120.016 118.700 0.167 0.000 2.236 412 N HA 0.142 4.881 4.740 -0.000 0.000 0.196 412 N C -0.550 175.138 175.510 0.296 0.000 1.114 412 N CA 0.012 53.211 53.050 0.249 0.000 0.859 412 N CB 0.438 39.024 38.487 0.165 0.000 0.982 412 N HN 0.577 nan 8.380 nan 0.000 0.493 413 D N 0.233 120.763 120.400 0.218 0.000 2.500 413 D HA 0.104 4.743 4.640 -0.000 0.000 0.219 413 D C 0.641 177.087 176.300 0.244 0.000 1.137 413 D CA -0.540 53.581 54.000 0.202 0.000 0.946 413 D CB -0.057 40.811 40.800 0.114 0.000 1.022 413 D HN -0.149 nan 8.370 nan 0.000 0.518 414 F N 2.817 122.810 119.950 0.072 0.000 2.134 414 F HA -0.015 4.511 4.527 -0.000 0.000 0.299 414 F C -0.594 175.306 175.800 0.167 0.000 1.097 414 F CA 0.443 58.514 58.000 0.120 0.000 1.264 414 F CB -1.358 37.716 39.000 0.124 0.000 1.001 414 F HN 0.411 nan 8.300 nan 0.000 0.479 415 P HA -0.160 nan 4.420 nan 0.000 0.217 415 P C 1.654 179.045 177.300 0.151 0.000 1.150 415 P CA 1.525 64.726 63.100 0.167 0.000 0.832 415 P CB -0.092 31.665 31.700 0.095 0.000 0.787 416 R N -0.197 120.372 120.500 0.116 0.000 2.073 416 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 416 R C 2.096 178.422 176.300 0.044 0.000 1.120 416 R CA 1.430 57.573 56.100 0.071 0.000 0.967 416 R CB -0.780 29.553 30.300 0.055 0.000 0.862 416 R HN 0.047 nan 8.270 nan 0.000 0.436 417 A N 0.270 123.096 122.820 0.011 0.000 1.908 417 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 417 A C 1.962 179.484 177.584 -0.103 0.000 1.181 417 A CA 1.262 53.231 52.037 -0.113 0.000 0.627 417 A CB -0.742 18.072 19.000 -0.310 0.000 0.818 417 A HN 0.399 nan 8.150 nan 0.000 0.445 418 F N 0.296 120.188 119.950 -0.097 0.000 2.186 418 F HA -0.013 4.513 4.527 -0.000 0.000 0.299 418 F C 2.573 178.343 175.800 -0.050 0.000 1.090 418 F CA 1.291 59.249 58.000 -0.069 0.000 1.307 418 F CB -0.479 38.504 39.000 -0.028 0.000 1.019 418 F HN 0.295 nan 8.300 nan 0.000 0.489 419 G N 0.050 108.939 108.800 0.148 0.000 2.418 419 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 419 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 419 G C 1.743 176.657 174.900 0.024 0.000 1.158 419 G CA 1.004 46.151 45.100 0.079 0.000 0.771 419 G HN 0.357 nan 8.290 nan 0.000 0.545 420 I N 1.397 121.963 120.570 -0.006 0.000 2.252 420 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 420 I C 3.297 179.376 176.117 -0.063 0.000 1.102 420 I CA 0.885 62.166 61.300 -0.032 0.000 1.385 420 I CB -0.230 37.743 38.000 -0.046 0.000 1.064 420 I HN 0.233 nan 8.210 nan 0.000 0.414 421 A N 0.594 123.343 122.820 -0.118 0.000 1.917 421 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 421 A C 2.205 179.725 177.584 -0.108 0.000 1.182 421 A CA 1.891 53.825 52.037 -0.172 0.000 0.633 421 A CB -0.638 18.159 19.000 -0.339 0.000 0.819 421 A HN 0.478 nan 8.150 nan 0.000 0.448 422 E N -0.518 119.650 120.200 -0.054 0.000 2.077 422 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 422 E C 2.227 178.815 176.600 -0.020 0.000 0.989 422 E CA 1.440 57.829 56.400 -0.019 0.000 0.800 422 E CB -0.209 29.504 29.700 0.021 0.000 0.746 422 E HN 0.763 nan 8.360 nan 0.000 0.452 423 Q N 0.200 119.990 119.800 -0.017 0.000 2.230 423 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 423 Q C 0.485 176.477 176.000 -0.014 0.000 0.963 423 Q CA 0.267 56.063 55.803 -0.010 0.000 0.866 423 Q CB 0.097 28.834 28.738 -0.003 0.000 0.931 423 Q HN 0.251 nan 8.270 nan 0.000 0.452 424 L N 2.283 123.490 121.223 -0.028 0.000 2.410 424 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 424 L C 0.062 176.918 176.870 -0.023 0.000 1.144 424 L CA 0.076 54.902 54.840 -0.024 0.000 0.863 424 L CB 0.453 42.487 42.059 -0.041 0.000 1.140 424 L HN 0.069 nan 8.230 nan 0.000 0.463 425 E N 3.941 124.137 120.200 -0.006 0.000 1.972 425 E HA 0.204 4.554 4.350 -0.000 0.000 0.292 425 E C -0.505 176.091 176.600 -0.006 0.000 1.193 425 E CA -0.211 56.185 56.400 -0.006 0.000 1.228 425 E CB 0.210 29.913 29.700 0.005 0.000 1.167 425 E HN 0.437 nan 8.360 nan 0.000 0.479 426 V N -2.502 117.395 119.914 -0.029 0.000 3.206 426 V HA 0.670 4.790 4.120 -0.000 0.000 0.305 426 V C 0.893 176.943 176.094 -0.073 0.000 1.257 426 V CA -0.609 61.668 62.300 -0.038 0.000 1.057 426 V CB 1.335 33.139 31.823 -0.031 0.000 1.075 426 V HN 0.276 nan 8.190 nan 0.000 0.443 427 G N 0.055 108.796 108.800 -0.098 0.000 2.411 427 G HA2 0.338 4.298 3.960 -0.000 0.000 0.213 427 G HA3 0.338 4.298 3.960 -0.000 0.000 0.213 427 G C 0.495 175.315 174.900 -0.134 0.000 1.166 427 G CA 1.051 46.071 45.100 -0.132 0.000 0.802 427 G HN 0.877 nan 8.290 nan 0.000 0.533 428 T N -0.148 114.338 114.554 -0.114 0.000 2.886 428 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 428 T C -1.216 173.389 174.700 -0.158 0.000 1.012 428 T CA -0.364 61.645 62.100 -0.151 0.000 0.982 428 T CB 2.819 71.627 68.868 -0.099 0.000 1.018 428 T HN -0.072 nan 8.240 nan 0.000 0.451 429 V N 4.029 123.778 119.914 -0.276 0.000 2.444 429 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 429 V C -0.535 175.323 176.094 -0.394 0.000 1.022 429 V CA -0.864 61.277 62.300 -0.265 0.000 0.850 429 V CB 1.332 32.983 31.823 -0.286 0.000 0.992 429 V HN 0.853 nan 8.190 nan 0.000 0.426 430 H N 5.149 124.093 119.070 -0.210 0.000 2.488 430 H HA 0.498 5.054 4.556 -0.000 0.000 0.322 430 H C -0.481 174.641 175.328 -0.343 0.000 1.078 430 H CA -0.328 55.588 56.048 -0.219 0.000 1.260 430 H CB 2.036 31.709 29.762 -0.149 0.000 1.425 430 H HN 0.476 nan 8.280 nan 0.000 0.471 431 I N 3.739 124.154 120.570 -0.258 0.000 2.312 431 I HA -0.040 4.130 4.170 -0.000 0.000 0.291 431 I C 0.230 176.167 176.117 -0.301 0.000 1.031 431 I CA -0.382 60.675 61.300 -0.406 0.000 1.293 431 I CB 0.419 38.061 38.000 -0.596 0.000 1.403 431 I HN 0.629 nan 8.210 nan 0.000 0.484 432 N N 4.346 122.761 118.700 -0.475 0.000 2.740 432 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 432 N C -0.931 174.534 175.510 -0.076 0.000 1.062 432 N CA 0.778 53.676 53.050 -0.253 0.000 0.704 432 N CB -1.015 37.523 38.487 0.084 0.000 0.968 432 N HN 0.669 nan 8.380 nan 0.000 0.547 433 N N -0.058 118.478 118.700 -0.273 0.000 2.504 433 N HA 0.131 4.871 4.740 -0.000 0.000 0.268 433 N C -0.591 174.885 175.510 -0.056 0.000 1.184 433 N CA -0.648 52.395 53.050 -0.012 0.000 0.875 433 N CB 1.615 40.114 38.487 0.021 0.000 1.630 433 N HN 0.203 nan 8.380 nan 0.000 0.486 434 K N -0.576 119.867 120.400 0.071 0.000 2.319 434 K HA 0.236 4.555 4.320 -0.000 0.000 0.265 434 K C 0.357 176.832 176.600 -0.209 0.000 1.000 434 K CA -0.316 55.994 56.287 0.038 0.000 0.943 434 K CB -0.044 32.484 32.500 0.046 0.000 0.950 434 K HN 0.503 nan 8.250 nan 0.000 0.485 435 T N 0.219 114.684 114.554 -0.149 0.000 2.900 435 T HA 0.137 4.486 4.350 -0.000 0.000 0.307 435 T C -0.232 174.314 174.700 -0.256 0.000 1.065 435 T CA -0.502 61.468 62.100 -0.217 0.000 1.105 435 T CB 0.412 69.289 68.868 0.016 0.000 0.979 435 T HN 0.814 nan 8.240 nan 0.000 0.544 436 Q N -0.281 119.376 119.800 -0.238 0.000 2.617 436 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 436 Q C 0.324 176.348 176.000 0.040 0.000 0.967 436 Q CA -1.178 54.552 55.803 -0.120 0.000 0.887 436 Q CB 1.184 29.805 28.738 -0.195 0.000 1.516 436 Q HN 0.596 nan 8.270 nan 0.000 0.395 437 R N 1.437 121.878 120.500 -0.098 0.000 2.189 437 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 437 R C 0.600 176.841 176.300 -0.098 0.000 1.074 437 R CA 1.019 56.982 56.100 -0.229 0.000 0.991 437 R CB -0.552 29.311 30.300 -0.728 0.000 0.883 437 R HN 0.868 nan 8.270 nan 0.000 0.457 438 G N 1.122 109.859 108.800 -0.105 0.000 2.764 438 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 438 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 438 G C -0.265 174.535 174.900 -0.168 0.000 0.517 438 G CA 1.062 46.096 45.100 -0.110 0.000 1.109 438 G HN 0.409 nan 8.290 nan 0.000 0.249 439 T N 1.835 116.203 114.554 -0.311 0.000 2.702 439 T HA -0.150 4.200 4.350 -0.000 0.000 0.487 439 T C 0.859 175.270 174.700 -0.481 0.000 0.797 439 T CA 0.625 62.390 62.100 -0.558 0.000 2.578 439 T CB -0.645 67.602 68.868 -1.036 0.000 1.695 439 T HN 0.796 nan 8.240 nan 0.000 0.564 440 D N 1.792 121.979 120.400 -0.355 0.000 2.389 440 D HA -0.120 4.520 4.640 -0.000 0.000 0.221 440 D C 1.910 178.103 176.300 -0.178 0.000 0.974 440 D CA 1.111 54.966 54.000 -0.242 0.000 0.923 440 D CB 0.002 40.661 40.800 -0.234 0.000 0.892 440 D HN 0.822 nan 8.370 nan 0.000 0.518 441 N N 0.270 118.801 118.700 -0.282 0.000 2.424 441 N HA -0.122 4.618 4.740 -0.000 0.000 0.178 441 N C 0.802 176.510 175.510 0.330 0.000 1.060 441 N CA 0.000 53.021 53.050 -0.048 0.000 0.901 441 N CB -0.476 37.937 38.487 -0.124 0.000 0.979 441 N HN 0.177 nan 8.380 nan 0.000 0.451 442 F N 2.412 122.429 119.950 0.112 0.000 2.450 442 F HA 0.243 4.770 4.527 -0.000 0.000 0.339 442 F C -1.535 174.365 175.800 0.167 0.000 1.146 442 F CA -2.190 55.899 58.000 0.149 0.000 1.267 442 F CB 0.531 39.575 39.000 0.072 0.000 1.178 442 F HN -0.135 nan 8.300 nan 0.000 0.585 443 P HA 0.061 nan 4.420 nan 0.000 0.275 443 P C -1.192 176.146 177.300 0.063 0.000 1.228 443 P CA 0.020 62.989 63.100 -0.219 0.000 0.786 443 P CB 0.937 32.168 31.700 -0.781 0.000 0.927 444 F N 5.338 125.244 119.950 -0.073 0.000 2.499 444 F HA 0.587 5.114 4.527 -0.000 0.000 0.333 444 F C -0.980 174.803 175.800 -0.029 0.000 1.138 444 F CA -0.773 57.216 58.000 -0.018 0.000 0.945 444 F CB 0.846 39.857 39.000 0.019 0.000 1.181 444 F HN 0.273 nan 8.300 nan 0.000 0.435 445 L N 3.364 124.239 121.223 -0.579 0.000 2.720 445 L HA 1.094 5.434 4.340 -0.000 0.000 0.261 445 L C -1.094 175.509 176.870 -0.445 0.000 1.046 445 L CA -1.032 53.531 54.840 -0.461 0.000 0.886 445 L CB 1.838 43.761 42.059 -0.228 0.000 1.493 445 L HN 0.713 nan 8.230 nan 0.000 0.407 446 G N -0.477 108.157 108.800 -0.278 0.000 2.605 446 G HA2 0.832 4.792 3.960 -0.000 0.000 0.296 446 G HA3 0.832 4.792 3.960 -0.000 0.000 0.296 446 G C -1.569 173.278 174.900 -0.088 0.000 1.304 446 G CA -0.355 44.642 45.100 -0.172 0.000 0.941 446 G HN 1.012 nan 8.290 nan 0.000 0.475 447 A N 0.054 122.846 122.820 -0.047 0.000 2.311 447 A HA 0.880 5.199 4.320 -0.000 0.000 0.334 447 A C 0.689 178.270 177.584 -0.005 0.000 1.139 447 A CA -0.018 52.003 52.037 -0.027 0.000 0.830 447 A CB 0.802 19.787 19.000 -0.024 0.000 1.234 447 A HN 1.039 nan 8.150 nan 0.000 0.483 448 K N -0.872 119.520 120.400 -0.013 0.000 1.791 448 K HA -0.186 4.134 4.320 -0.000 0.000 0.140 448 K C 0.343 176.931 176.600 -0.018 0.000 1.312 448 K CA 1.646 57.922 56.287 -0.020 0.000 0.382 448 K CB -0.900 31.586 32.500 -0.023 0.000 0.635 448 K HN 0.572 nan 8.250 nan 0.000 0.838 449 K N 1.292 121.670 120.400 -0.037 0.000 2.505 449 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 449 K C 1.449 178.084 176.600 0.058 0.000 1.025 449 K CA 0.641 56.907 56.287 -0.036 0.000 1.086 449 K CB 0.327 32.737 32.500 -0.150 0.000 0.840 449 K HN 0.284 nan 8.250 nan 0.000 0.514 450 S N 0.183 115.942 115.700 0.098 0.000 2.527 450 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 450 S C 0.926 175.571 174.600 0.075 0.000 0.985 450 S CA 0.556 58.844 58.200 0.147 0.000 0.921 450 S CB 0.345 63.618 63.200 0.123 0.000 0.772 450 S HN 0.590 nan 8.310 nan 0.000 0.529 451 G N -0.153 108.674 108.800 0.046 0.000 2.351 451 G HA2 0.523 4.483 3.960 -0.000 0.000 0.279 451 G HA3 0.523 4.483 3.960 -0.000 0.000 0.279 451 G C -2.094 172.818 174.900 0.021 0.000 1.297 451 G CA -0.179 44.946 45.100 0.041 0.000 0.886 451 G HN 0.564 nan 8.290 nan 0.000 0.493 452 A N -1.352 121.486 122.820 0.029 0.000 2.540 452 A HA 1.122 5.442 4.320 -0.000 0.000 0.297 452 A C 0.375 177.985 177.584 0.043 0.000 1.056 452 A CA 1.002 53.052 52.037 0.022 0.000 0.700 452 A CB 1.181 20.191 19.000 0.017 0.000 1.280 452 A HN 2.932 nan 8.150 nan 0.000 0.398 453 G N 0.066 108.890 108.800 0.040 0.000 2.690 453 G HA2 0.176 4.135 3.960 -0.000 0.000 0.686 453 G HA3 0.176 4.135 3.960 -0.000 0.000 0.686 453 G C -0.760 174.175 174.900 0.058 0.000 1.277 453 G CA -0.367 44.781 45.100 0.080 0.000 0.799 453 G HN 1.340 nan 8.290 nan 0.000 0.613 454 I N 1.402 122.022 120.570 0.083 0.000 2.339 454 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 454 I C 0.636 176.836 176.117 0.139 0.000 0.994 454 I CA -0.656 60.668 61.300 0.040 0.000 1.191 454 I CB 1.674 39.659 38.000 -0.025 0.000 1.343 454 I HN 0.686 nan 8.210 nan 0.000 0.458 455 Q N 3.416 123.302 119.800 0.144 0.000 2.173 455 Q HA 0.795 5.135 4.340 -0.000 0.000 0.186 455 Q C -0.140 176.047 176.000 0.311 0.000 1.018 455 Q CA 0.142 56.099 55.803 0.257 0.000 1.064 455 Q CB 1.547 30.499 28.738 0.357 0.000 1.130 455 Q HN 0.847 nan 8.270 nan 0.000 0.553 456 G N -1.558 107.435 108.800 0.321 0.000 2.674 456 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.686 456 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.686 456 G C 0.188 175.288 174.900 0.334 0.000 1.195 456 G CA -0.530 44.792 45.100 0.369 0.000 0.776 456 G HN 0.491 nan 8.290 nan 0.000 0.654 457 V N 2.608 122.653 119.914 0.218 0.000 2.220 457 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 457 V C 3.129 179.286 176.094 0.105 0.000 1.056 457 V CA 3.360 65.765 62.300 0.176 0.000 1.016 457 V CB -0.771 31.211 31.823 0.265 0.000 0.639 457 V HN 1.055 nan 8.190 nan 0.000 0.446 458 K N -0.411 119.981 120.400 -0.013 0.000 2.103 458 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 458 K C 2.086 178.546 176.600 -0.234 0.000 1.048 458 K CA 2.360 58.521 56.287 -0.209 0.000 0.930 458 K CB -0.742 31.519 32.500 -0.399 0.000 0.716 458 K HN 0.537 nan 8.250 nan 0.000 0.444 459 Y N 2.637 122.993 120.300 0.093 0.000 2.200 459 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 459 Y C 3.081 179.029 175.900 0.080 0.000 1.137 459 Y CA 1.293 59.444 58.100 0.085 0.000 1.163 459 Y CB -0.498 38.020 38.460 0.096 0.000 0.988 459 Y HN 0.283 nan 8.280 nan 0.000 0.518 460 S N 0.169 116.010 115.700 0.234 0.000 2.399 460 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 460 S C 1.871 176.506 174.600 0.058 0.000 1.022 460 S CA 1.269 59.557 58.200 0.146 0.000 0.983 460 S CB -0.944 62.338 63.200 0.136 0.000 0.803 460 S HN 0.484 nan 8.310 nan 0.000 0.480 461 I N 2.915 123.513 120.570 0.046 0.000 2.202 461 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 461 I C 2.947 179.068 176.117 0.007 0.000 1.091 461 I CA 1.852 63.159 61.300 0.011 0.000 1.368 461 I CB -0.485 37.516 38.000 0.002 0.000 1.058 461 I HN 0.580 nan 8.210 nan 0.000 0.410 462 E N 1.819 122.032 120.200 0.022 0.000 2.204 462 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 462 E C 2.144 178.781 176.600 0.062 0.000 0.989 462 E CA 1.116 57.538 56.400 0.036 0.000 0.824 462 E CB -0.240 29.484 29.700 0.041 0.000 0.756 462 E HN 0.436 nan 8.360 nan 0.000 0.477 463 A N 1.654 124.524 122.820 0.082 0.000 1.930 463 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 463 A C 2.075 179.682 177.584 0.039 0.000 1.175 463 A CA 1.188 53.305 52.037 0.132 0.000 0.627 463 A CB -0.381 18.739 19.000 0.199 0.000 0.815 463 A HN 0.268 nan 8.150 nan 0.000 0.443 464 M N 1.008 120.500 119.600 -0.180 0.000 2.631 464 M HA 0.098 4.578 4.480 -0.000 0.000 0.241 464 M C -0.145 176.079 176.300 -0.128 0.000 1.255 464 M CA 0.268 55.332 55.300 -0.394 0.000 0.983 464 M CB -0.196 32.059 32.600 -0.575 0.000 1.580 464 M HN 0.489 nan 8.290 nan 0.000 0.464 465 T N -4.028 110.516 114.554 -0.018 0.000 2.903 465 T HA 0.607 4.957 4.350 -0.000 0.000 0.299 465 T C -0.376 174.357 174.700 0.054 0.000 1.093 465 T CA -0.737 61.377 62.100 0.025 0.000 1.002 465 T CB 2.806 71.694 68.868 0.034 0.000 1.127 465 T HN 0.009 nan 8.240 nan 0.000 0.488 466 T N -0.034 114.552 114.554 0.054 0.000 2.762 466 T HA 0.792 5.142 4.350 -0.000 0.000 0.272 466 T C -0.723 174.004 174.700 0.045 0.000 0.982 466 T CA -0.243 61.890 62.100 0.055 0.000 1.013 466 T CB 1.247 70.148 68.868 0.055 0.000 1.309 466 T HN 1.285 nan 8.240 nan 0.000 0.572 467 V N 0.584 120.521 119.914 0.038 0.000 2.864 467 V HA 0.937 5.056 4.120 -0.000 0.000 0.314 467 V C -1.138 174.974 176.094 0.030 0.000 1.073 467 V CA -1.098 61.222 62.300 0.033 0.000 0.956 467 V CB 1.631 33.470 31.823 0.027 0.000 1.023 467 V HN 0.821 nan 8.190 nan 0.000 0.435 468 K N 1.943 122.362 120.400 0.030 0.000 2.535 468 K HA 0.629 4.949 4.320 -0.000 0.000 0.253 468 K C -0.727 175.891 176.600 0.031 0.000 0.953 468 K CA -0.085 56.219 56.287 0.029 0.000 0.863 468 K CB 1.587 34.105 32.500 0.030 0.000 1.111 468 K HN 1.028 nan 8.250 nan 0.000 0.431 469 S N 3.501 119.217 115.700 0.027 0.000 2.442 469 S HA 0.567 5.037 4.470 -0.000 0.000 0.297 469 S C -0.991 173.635 174.600 0.043 0.000 1.131 469 S CA -0.589 57.628 58.200 0.029 0.000 1.092 469 S CB 0.620 63.828 63.200 0.013 0.000 0.998 469 S HN 0.348 nan 8.310 nan 0.000 0.478 470 V N 6.212 126.167 119.914 0.068 0.000 2.409 470 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 470 V C -0.459 175.723 176.094 0.147 0.000 1.020 470 V CA -0.640 61.725 62.300 0.108 0.000 0.848 470 V CB 1.552 33.451 31.823 0.127 0.000 0.990 470 V HN 0.740 nan 8.190 nan 0.000 0.430 471 V N 6.453 126.445 119.914 0.129 0.000 2.513 471 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 471 V C -0.491 175.716 176.094 0.189 0.000 1.035 471 V CA -0.551 61.795 62.300 0.077 0.000 0.889 471 V CB 1.371 33.199 31.823 0.009 0.000 0.988 471 V HN 0.838 nan 8.190 nan 0.000 0.440 472 F N 0.946 120.897 119.950 0.002 0.000 2.693 472 F HA 0.747 5.274 4.527 -0.000 0.000 0.309 472 F C -1.247 174.555 175.800 0.005 0.000 1.129 472 F CA -1.197 56.805 58.000 0.003 0.000 0.948 472 F CB 1.380 40.382 39.000 0.003 0.000 1.315 472 F HN 0.334 nan 8.300 nan 0.000 0.447 473 D N 2.649 123.138 120.400 0.148 0.000 2.177 473 D HA 0.479 5.119 4.640 -0.000 0.000 0.247 473 D C 0.122 176.521 176.300 0.165 0.000 1.063 473 D CA -0.029 54.002 54.000 0.052 0.000 0.867 473 D CB 2.235 43.067 40.800 0.053 0.000 1.168 473 D HN 0.556 nan 8.370 nan 0.000 0.445 474 I N 1.745 122.359 120.570 0.072 0.000 2.581 474 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 474 I C 0.676 176.843 176.117 0.082 0.000 1.047 474 I CA -0.281 61.090 61.300 0.119 0.000 1.374 474 I CB 0.445 38.481 38.000 0.060 0.000 1.423 474 I HN 0.329 nan 8.210 nan 0.000 0.549 475 K N 0.000 120.450 120.400 0.084 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 32.522 32.500 0.037 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543