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 2ze0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKTWWKEGVA YQIYPRSFMD ANGDGIGDLR GIIEKLDYLV ELGVDIVWIC DATA SEQUENCE PIYRSPNADN GYDISDYYAI MDEFGTMDDF DELLAQAHRR GLKVILDLVI DATA SEQUENCE NHTSDEHPWF IESRSSRDNP KRDWYIWRDG KDGREPNNWE SIFGGSAWQY DATA SEQUENCE DERTGQYYLH IFDVKQPDLN WENSEVRQAL YEMVNWWLDK GIDGFRIDAI DATA SEQUENCE SHIKKKPGLP DLPXXXXLKY VPSFAGHMNQ PGIMEYLREL KEQTFARYDI DATA SEQUENCE MTVGEANGVT VDEAEQWVGE ENGVFNMIFQ FEHLGLWERR AXXSIDVRRL DATA SEQUENCE KRTLTKWQKG LENRGWNALF LENHDLPRSV STWGNDRDYW AESAKALGAL DATA SEQUENCE YFFMQGTPFI YQGQEIGMTN VRFDDIRDYR DVSALRXXXX XXXXXXXXXI DATA SEQUENCE IWKTGRDNSR TPMQWSGASN AGFTTGTPWI KVNENYRTIN VEAERRDPNS DATA SEQUENCE VWSFYRQMIQ LRKANELFVY GTYDLLLENH PSIYAYTRTL GRDRALVVVN DATA SEQUENCE LSDRPSLYRY DGFRLQSSDL ALSNYPVRPH KNATRFKLKP YEARVYIWKE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.437 176.600 -0.271 0.000 0.988 2 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 2 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 3 K N 2.537 122.745 120.400 -0.321 0.000 2.276 3 K HA 0.476 4.791 4.320 -0.009 0.000 0.283 3 K C -0.318 176.105 176.600 -0.295 0.000 1.044 3 K CA -0.274 55.820 56.287 -0.322 0.000 0.944 3 K CB 1.220 33.502 32.500 -0.364 0.000 1.012 3 K HN 0.777 nan 8.250 nan 0.000 0.472 4 T N -1.512 112.786 114.554 -0.427 0.000 2.883 4 T HA 0.242 4.587 4.350 -0.009 0.000 0.301 4 T C 1.034 175.407 174.700 -0.546 0.000 1.158 4 T CA -1.076 60.636 62.100 -0.645 0.000 1.007 4 T CB 0.616 68.612 68.868 -1.453 0.000 1.186 4 T HN 0.832 nan 8.240 nan 0.000 0.499 5 W N 1.142 122.240 121.300 -0.337 0.000 2.363 5 W HA -0.049 4.605 4.660 -0.010 0.000 0.296 5 W C 1.808 178.245 176.519 -0.136 0.000 1.212 5 W CA 1.209 58.458 57.345 -0.160 0.000 1.260 5 W CB -1.079 28.364 29.460 -0.029 0.000 1.131 5 W HN 0.880 nan 8.180 nan 0.000 0.530 6 W N 1.955 122.830 121.300 -0.709 0.000 2.402 6 W HA -0.002 4.653 4.660 -0.007 0.000 0.286 6 W C 1.573 177.861 176.519 -0.385 0.000 1.221 6 W CA 0.990 57.955 57.345 -0.633 0.000 1.257 6 W CB -1.271 27.571 29.460 -1.029 0.000 1.120 6 W HN -0.031 nan 8.180 nan 0.000 0.551 7 K N 0.983 120.904 120.400 -0.799 0.000 2.167 7 K HA -0.081 4.233 4.320 -0.009 0.000 0.203 7 K C 1.810 178.216 176.600 -0.325 0.000 1.052 7 K CA 1.542 57.316 56.287 -0.855 0.000 0.956 7 K CB -0.167 31.365 32.500 -1.614 0.000 0.735 7 K HN 0.190 nan 8.250 nan 0.000 0.451 8 E N 0.496 120.534 120.200 -0.270 0.000 2.442 8 E HA 0.013 4.357 4.350 -0.009 0.000 0.195 8 E C 0.892 177.492 176.600 -0.000 0.000 1.030 8 E CA -0.127 56.208 56.400 -0.107 0.000 0.869 8 E CB 0.347 30.028 29.700 -0.032 0.000 0.857 8 E HN 0.215 nan 8.360 nan 0.000 0.505 9 G N 0.784 109.613 108.800 0.048 0.000 2.562 9 G HA2 0.354 4.309 3.960 -0.009 0.000 0.275 9 G HA3 0.354 4.309 3.960 -0.009 0.000 0.275 9 G C -0.518 174.401 174.900 0.032 0.000 1.196 9 G CA -0.450 44.706 45.100 0.092 0.000 0.908 9 G HN -0.034 nan 8.290 nan 0.000 0.524 10 V N 0.532 120.473 119.914 0.045 0.000 2.444 10 V HA 0.642 4.756 4.120 -0.009 0.000 0.294 10 V C 0.464 176.572 176.094 0.024 0.000 1.022 10 V CA -0.720 61.603 62.300 0.038 0.000 0.850 10 V CB 1.064 32.981 31.823 0.156 0.000 0.992 10 V HN 1.084 nan 8.190 nan 0.000 0.426 11 A N 4.422 127.158 122.820 -0.142 0.000 2.303 11 A HA 0.807 5.122 4.320 -0.009 0.000 0.317 11 A C -1.362 176.308 177.584 0.143 0.000 1.149 11 A CA -0.436 51.493 52.037 -0.181 0.000 0.822 11 A CB 0.839 19.276 19.000 -0.939 0.000 1.131 11 A HN 0.865 nan 8.150 nan 0.000 0.493 12 Y N 0.722 121.105 120.300 0.138 0.000 2.361 12 Y HA 0.456 5.001 4.550 -0.009 0.000 0.337 12 Y C -0.017 176.023 175.900 0.234 0.000 0.965 12 Y CA -0.326 57.899 58.100 0.208 0.000 1.091 12 Y CB 1.633 40.183 38.460 0.150 0.000 1.182 12 Y HN 0.751 nan 8.280 nan 0.000 0.450 13 Q N 6.774 126.561 119.800 -0.022 0.000 2.303 13 Q HA 0.532 4.867 4.340 -0.009 0.000 0.257 13 Q C -1.482 174.308 176.000 -0.350 0.000 0.941 13 Q CA -0.504 55.264 55.803 -0.059 0.000 0.931 13 Q CB 0.849 29.629 28.738 0.070 0.000 1.215 13 Q HN 0.775 nan 8.270 nan 0.000 0.437 14 I N 4.062 124.446 120.570 -0.311 0.000 2.378 14 I HA 0.187 4.352 4.170 -0.009 0.000 0.291 14 I C -0.990 174.970 176.117 -0.261 0.000 0.992 14 I CA -0.938 60.145 61.300 -0.361 0.000 1.154 14 I CB 1.275 38.980 38.000 -0.491 0.000 1.315 14 I HN 0.675 nan 8.210 nan 0.000 0.448 15 Y N 9.447 129.593 120.300 -0.256 0.000 2.700 15 Y HA 0.294 4.837 4.550 -0.011 0.000 0.333 15 Y C -1.528 174.323 175.900 -0.083 0.000 1.036 15 Y CA -1.977 56.035 58.100 -0.145 0.000 1.287 15 Y CB 0.833 39.337 38.460 0.072 0.000 1.132 15 Y HN 0.437 nan 8.280 nan 0.000 0.510 16 P HA -0.332 nan 4.420 nan 0.000 0.218 16 P C 1.288 178.478 177.300 -0.182 0.000 1.154 16 P CA 1.661 64.513 63.100 -0.414 0.000 0.872 16 P CB 0.180 31.294 31.700 -0.976 0.000 0.790 17 R N -0.025 120.275 120.500 -0.333 0.000 2.152 17 R HA -0.015 4.319 4.340 -0.009 0.000 0.232 17 R C 1.082 177.614 176.300 0.387 0.000 1.117 17 R CA 1.438 57.533 56.100 -0.008 0.000 0.981 17 R CB -0.113 29.941 30.300 -0.409 0.000 0.870 17 R HN 0.114 nan 8.270 nan 0.000 0.451 18 S N -0.614 115.369 115.700 0.473 0.000 2.730 18 S HA 0.113 4.578 4.470 -0.009 0.000 0.244 18 S C 0.125 175.019 174.600 0.490 0.000 1.022 18 S CA -0.682 57.814 58.200 0.493 0.000 1.014 18 S CB 0.265 63.775 63.200 0.516 0.000 0.963 18 S HN 0.266 nan 8.310 nan 0.000 0.540 19 F N 1.960 122.197 119.950 0.478 0.000 2.138 19 F HA 0.556 5.077 4.527 -0.010 0.000 0.283 19 F C 0.333 176.604 175.800 0.785 0.000 1.100 19 F CA 0.559 58.849 58.000 0.485 0.000 1.189 19 F CB 0.265 39.455 39.000 0.316 0.000 1.060 19 F HN 0.210 nan 8.300 nan 0.000 0.492 20 M N 0.867 120.792 119.600 0.542 0.000 2.255 20 M HA 0.228 4.703 4.480 -0.009 0.000 0.275 20 M C -2.135 174.086 176.300 -0.131 0.000 1.050 20 M CA -0.695 54.664 55.300 0.098 0.000 0.978 20 M CB 1.111 33.591 32.600 -0.199 0.000 1.761 20 M HN 0.061 nan 8.290 nan 0.000 0.479 21 D N 3.842 123.880 120.400 -0.604 0.000 2.411 21 D HA 0.599 5.234 4.640 -0.009 0.000 0.225 21 D C 0.542 176.663 176.300 -0.298 0.000 1.156 21 D CA 0.307 54.020 54.000 -0.479 0.000 0.874 21 D CB 1.308 41.659 40.800 -0.749 0.000 1.034 21 D HN 0.718 nan 8.370 nan 0.000 0.502 22 A N 4.215 126.938 122.820 -0.162 0.000 2.016 22 A HA -0.116 4.198 4.320 -0.009 0.000 0.217 22 A C 1.468 178.989 177.584 -0.105 0.000 1.162 22 A CA 0.681 52.640 52.037 -0.131 0.000 0.662 22 A CB -0.244 18.706 19.000 -0.084 0.000 0.812 22 A HN 0.623 nan 8.150 nan 0.000 0.450 23 N N -1.482 117.166 118.700 -0.087 0.000 2.214 23 N HA 0.262 4.996 4.740 -0.009 0.000 0.214 23 N C 0.878 176.349 175.510 -0.065 0.000 1.132 23 N CA 0.659 53.671 53.050 -0.065 0.000 0.856 23 N CB -0.227 38.235 38.487 -0.041 0.000 1.020 23 N HN 0.585 nan 8.380 nan 0.000 0.509 24 G N 1.473 110.219 108.800 -0.090 0.000 2.166 24 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.260 24 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.260 24 G C 0.327 175.207 174.900 -0.035 0.000 0.986 24 G CA 0.626 45.684 45.100 -0.070 0.000 0.683 24 G HN 0.646 nan 8.290 nan 0.000 0.527 25 D N -0.410 119.975 120.400 -0.025 0.000 2.340 25 D HA 0.354 4.988 4.640 -0.009 0.000 0.220 25 D C 1.807 178.143 176.300 0.059 0.000 1.039 25 D CA 0.579 54.584 54.000 0.007 0.000 0.866 25 D CB -0.585 40.213 40.800 -0.004 0.000 0.913 25 D HN 1.545 nan 8.370 nan 0.000 0.523 26 G N 0.302 109.145 108.800 0.073 0.000 2.176 26 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.253 26 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.253 26 G C 0.071 175.235 174.900 0.440 0.000 0.979 26 G CA 0.233 45.473 45.100 0.233 0.000 0.641 26 G HN 0.445 nan 8.290 nan 0.000 0.530 27 I N 1.423 122.143 120.570 0.250 0.000 2.406 27 I HA 0.546 4.710 4.170 -0.009 0.000 0.290 27 I C 1.174 177.435 176.117 0.240 0.000 0.999 27 I CA -0.716 60.747 61.300 0.271 0.000 1.124 27 I CB 1.737 39.764 38.000 0.045 0.000 1.289 27 I HN 0.125 nan 8.210 nan 0.000 0.441 28 G N 3.954 113.018 108.800 0.441 0.000 2.554 28 G HA2 0.347 4.302 3.960 -0.009 0.000 0.238 28 G HA3 0.347 4.302 3.960 -0.009 0.000 0.238 28 G C -0.756 174.316 174.900 0.286 0.000 1.259 28 G CA 0.037 45.339 45.100 0.336 0.000 0.843 28 G HN 0.792 nan 8.290 nan 0.000 0.582 29 D N -0.347 120.172 120.400 0.199 0.000 2.752 29 D HA 0.233 4.868 4.640 -0.009 0.000 0.313 29 D C 1.277 177.662 176.300 0.141 0.000 1.225 29 D CA -0.919 53.215 54.000 0.223 0.000 0.976 29 D CB 0.381 41.278 40.800 0.161 0.000 1.443 29 D HN 0.180 nan 8.370 nan 0.000 0.515 30 L N -0.751 120.556 121.223 0.141 0.000 2.046 30 L HA -0.075 4.259 4.340 -0.009 0.000 0.208 30 L C 2.286 179.196 176.870 0.066 0.000 1.077 30 L CA 0.862 55.763 54.840 0.102 0.000 0.747 30 L CB -0.439 41.706 42.059 0.144 0.000 0.896 30 L HN 0.264 nan 8.230 nan 0.000 0.432 31 R N 0.459 120.989 120.500 0.051 0.000 2.120 31 R HA -0.083 4.252 4.340 -0.009 0.000 0.234 31 R C 2.270 178.570 176.300 -0.001 0.000 1.123 31 R CA 1.268 57.375 56.100 0.012 0.000 0.975 31 R CB -1.367 28.930 30.300 -0.006 0.000 0.866 31 R HN 0.427 nan 8.270 nan 0.000 0.446 32 G N 1.371 110.182 108.800 0.018 0.000 2.421 32 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.216 32 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.216 32 G C 1.623 176.575 174.900 0.087 0.000 1.171 32 G CA 0.610 45.711 45.100 0.002 0.000 0.775 32 G HN 0.249 nan 8.290 nan 0.000 0.543 33 I N 0.676 121.362 120.570 0.194 0.000 2.208 33 I HA -0.173 3.991 4.170 -0.009 0.000 0.245 33 I C 2.684 178.873 176.117 0.121 0.000 1.097 33 I CA 0.869 62.323 61.300 0.258 0.000 1.363 33 I CB -0.287 37.776 38.000 0.104 0.000 1.051 33 I HN 0.164 nan 8.210 nan 0.000 0.413 34 I N 0.766 121.356 120.570 0.034 0.000 2.208 34 I HA -0.290 3.874 4.170 -0.009 0.000 0.245 34 I C 2.347 178.449 176.117 -0.024 0.000 1.097 34 I CA 1.587 62.879 61.300 -0.013 0.000 1.363 34 I CB -0.513 37.467 38.000 -0.033 0.000 1.051 34 I HN 0.269 nan 8.210 nan 0.000 0.413 35 E N 0.724 120.893 120.200 -0.052 0.000 2.265 35 E HA -0.171 4.174 4.350 -0.009 0.000 0.196 35 E C 1.236 177.756 176.600 -0.132 0.000 0.996 35 E CA 0.723 57.056 56.400 -0.111 0.000 0.832 35 E CB 0.082 29.673 29.700 -0.182 0.000 0.756 35 E HN 0.338 nan 8.360 nan 0.000 0.491 36 K N 0.277 120.635 120.400 -0.070 0.000 2.399 36 K HA 0.162 4.476 4.320 -0.009 0.000 0.204 36 K C 1.538 178.231 176.600 0.155 0.000 1.023 36 K CA -0.012 56.267 56.287 -0.013 0.000 1.127 36 K CB 0.462 32.935 32.500 -0.045 0.000 0.856 36 K HN 0.161 nan 8.250 nan 0.000 0.514 37 L N 0.613 121.882 121.223 0.077 0.000 2.093 37 L HA -0.181 4.154 4.340 -0.009 0.000 0.208 37 L C 1.513 178.414 176.870 0.051 0.000 1.085 37 L CA 1.161 56.033 54.840 0.054 0.000 0.755 37 L CB -0.291 41.768 42.059 -0.001 0.000 0.904 37 L HN 0.079 nan 8.230 nan 0.000 0.435 38 D N -0.576 119.853 120.400 0.047 0.000 2.123 38 D HA -0.256 4.379 4.640 -0.009 0.000 0.196 38 D C 1.892 178.243 176.300 0.085 0.000 0.992 38 D CA 1.373 55.401 54.000 0.046 0.000 0.833 38 D CB -0.237 40.582 40.800 0.032 0.000 0.954 38 D HN 0.369 nan 8.370 nan 0.000 0.455 39 Y N 1.396 121.719 120.300 0.038 0.000 2.181 39 Y HA -0.181 4.364 4.550 -0.009 0.000 0.288 39 Y C 2.187 178.169 175.900 0.138 0.000 1.146 39 Y CA 1.355 59.523 58.100 0.115 0.000 1.164 39 Y CB -0.300 38.245 38.460 0.142 0.000 0.982 39 Y HN -0.088 nan 8.280 nan 0.000 0.515 40 L N -0.933 120.254 121.223 -0.061 0.000 2.083 40 L HA -0.218 4.117 4.340 -0.009 0.000 0.209 40 L C 2.328 179.095 176.870 -0.171 0.000 1.083 40 L CA 1.106 55.819 54.840 -0.213 0.000 0.752 40 L CB -0.787 41.211 42.059 -0.101 0.000 0.899 40 L HN 0.162 nan 8.230 nan 0.000 0.433 41 V N -0.141 119.726 119.914 -0.079 0.000 2.358 41 V HA -0.276 3.838 4.120 -0.009 0.000 0.246 41 V C 2.483 178.547 176.094 -0.050 0.000 1.047 41 V CA 1.923 64.195 62.300 -0.047 0.000 1.035 41 V CB -0.477 31.338 31.823 -0.014 0.000 0.658 41 V HN 0.496 nan 8.190 nan 0.000 0.452 42 E N 0.023 120.199 120.200 -0.040 0.000 2.051 42 E HA -0.271 4.073 4.350 -0.009 0.000 0.192 42 E C 2.199 178.796 176.600 -0.005 0.000 0.991 42 E CA 1.546 57.965 56.400 0.031 0.000 0.799 42 E CB -0.143 29.633 29.700 0.127 0.000 0.748 42 E HN 0.426 nan 8.360 nan 0.000 0.449 43 L N -0.303 120.829 121.223 -0.151 0.000 2.042 43 L HA -0.058 4.276 4.340 -0.009 0.000 0.210 43 L C 1.658 178.394 176.870 -0.224 0.000 1.076 43 L CA 2.582 57.257 54.840 -0.276 0.000 0.749 43 L CB -0.245 41.577 42.059 -0.396 0.000 0.893 43 L HN 0.406 nan 8.230 nan 0.000 0.432 44 G N -1.986 106.731 108.800 -0.137 0.000 2.211 44 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.201 44 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.201 44 G C 0.350 175.239 174.900 -0.019 0.000 0.997 44 G CA 0.204 45.260 45.100 -0.072 0.000 0.652 44 G HN 0.807 nan 8.290 nan 0.000 0.500 45 V N -0.439 119.467 119.914 -0.014 0.000 3.237 45 V HA 0.643 4.758 4.120 -0.009 0.000 0.305 45 V C 0.827 176.948 176.094 0.044 0.000 1.096 45 V CA 1.022 63.356 62.300 0.057 0.000 1.130 45 V CB 1.572 33.465 31.823 0.118 0.000 1.048 45 V HN 0.459 nan 8.190 nan 0.000 0.484 46 D N -0.027 120.419 120.400 0.077 0.000 2.516 46 D HA 0.255 4.889 4.640 -0.009 0.000 0.241 46 D C 0.003 176.364 176.300 0.101 0.000 1.246 46 D CA 0.048 54.091 54.000 0.072 0.000 0.808 46 D CB -0.178 40.663 40.800 0.067 0.000 1.147 46 D HN 0.569 nan 8.370 nan 0.000 0.527 47 I N 1.101 121.748 120.570 0.128 0.000 2.447 47 I HA 0.394 4.559 4.170 -0.009 0.000 0.287 47 I C -0.960 175.267 176.117 0.183 0.000 1.023 47 I CA -1.272 60.127 61.300 0.164 0.000 1.083 47 I CB 2.761 40.871 38.000 0.183 0.000 1.245 47 I HN -0.290 nan 8.210 nan 0.000 0.434 48 V N 5.235 125.260 119.914 0.185 0.000 2.357 48 V HA 0.244 4.359 4.120 -0.009 0.000 0.284 48 V C -0.966 175.311 176.094 0.305 0.000 1.018 48 V CA -0.464 61.966 62.300 0.216 0.000 0.841 48 V CB 1.391 33.277 31.823 0.104 0.000 0.991 48 V HN 0.700 nan 8.190 nan 0.000 0.437 49 W N 8.066 129.464 121.300 0.164 0.000 2.291 49 W HA 0.688 5.341 4.660 -0.011 0.000 0.312 49 W C -0.838 175.742 176.519 0.101 0.000 1.061 49 W CA -1.502 55.948 57.345 0.175 0.000 1.296 49 W CB 0.706 30.352 29.460 0.311 0.000 1.223 49 W HN 0.433 nan 8.180 nan 0.000 0.421 50 I N 7.944 128.608 120.570 0.156 0.000 2.321 50 I HA 0.167 4.332 4.170 -0.009 0.000 0.291 50 I C 0.510 176.500 176.117 -0.212 0.000 0.998 50 I CA -0.699 60.523 61.300 -0.131 0.000 1.227 50 I CB 0.498 38.458 38.000 -0.067 0.000 1.368 50 I HN 0.246 nan 8.210 nan 0.000 0.466 51 C N 6.800 125.843 119.300 -0.428 0.000 2.775 51 C HA 0.081 4.535 4.460 -0.009 0.000 0.391 51 C C -1.844 172.938 174.990 -0.348 0.000 1.295 51 C CA -0.445 58.359 59.018 -0.357 0.000 2.119 51 C CB -0.869 26.633 27.740 -0.398 0.000 2.705 51 C HN 0.513 nan 8.230 nan 0.000 0.710 52 P HA -0.025 nan 4.420 nan 0.000 0.257 52 P C 0.353 177.423 177.300 -0.384 0.000 1.153 52 P CA 1.225 64.119 63.100 -0.343 0.000 0.762 52 P CB -0.123 31.322 31.700 -0.424 0.000 0.743 53 I N -0.356 119.894 120.570 -0.533 0.000 4.050 53 I HA 0.243 4.407 4.170 -0.009 0.000 0.327 53 I C -0.270 175.725 176.117 -0.203 0.000 1.473 53 I CA -0.606 60.511 61.300 -0.306 0.000 1.124 53 I CB -0.062 37.706 38.000 -0.387 0.000 1.129 53 I HN 0.024 nan 8.210 nan 0.000 0.428 54 Y N 2.026 122.312 120.300 -0.023 0.000 2.314 54 Y HA 0.351 4.894 4.550 -0.012 0.000 0.334 54 Y C 1.102 176.988 175.900 -0.024 0.000 1.266 54 Y CA -0.551 57.543 58.100 -0.010 0.000 1.391 54 Y CB 0.350 38.764 38.460 -0.075 0.000 1.306 54 Y HN 0.102 nan 8.280 nan 0.000 0.558 55 R N 1.744 122.324 120.500 0.133 0.000 2.502 55 R HA 0.192 4.527 4.340 -0.009 0.000 0.292 55 R C -0.690 175.594 176.300 -0.026 0.000 0.998 55 R CA 0.456 56.566 56.100 0.015 0.000 1.056 55 R CB 0.177 30.468 30.300 -0.015 0.000 0.939 55 R HN 0.723 nan 8.270 nan 0.000 0.411 56 S N 3.981 119.652 115.700 -0.048 0.000 2.535 56 S HA 0.369 4.834 4.470 -0.009 0.000 0.272 56 S C -2.404 172.156 174.600 -0.066 0.000 1.149 56 S CA -1.346 56.821 58.200 -0.057 0.000 0.888 56 S CB 1.993 65.174 63.200 -0.032 0.000 1.110 56 S HN 0.547 nan 8.310 nan 0.000 0.463 57 P HA 0.139 nan 4.420 nan 0.000 0.239 57 P C 0.189 177.459 177.300 -0.049 0.000 1.184 57 P CA 0.495 63.561 63.100 -0.057 0.000 0.760 57 P CB -0.282 31.387 31.700 -0.051 0.000 0.884 58 N N -1.475 117.199 118.700 -0.043 0.000 2.740 58 N HA -0.232 4.503 4.740 -0.009 0.000 0.248 58 N C 0.594 176.105 175.510 0.001 0.000 1.062 58 N CA 0.677 53.712 53.050 -0.024 0.000 0.704 58 N CB -1.458 36.996 38.487 -0.054 0.000 0.968 58 N HN 0.147 nan 8.380 nan 0.000 0.547 59 A N -0.769 122.047 122.820 -0.006 0.000 2.169 59 A HA 0.076 4.390 4.320 -0.009 0.000 0.212 59 A C 0.578 178.174 177.584 0.019 0.000 1.153 59 A CA 1.029 53.064 52.037 -0.004 0.000 0.756 59 A CB 0.285 19.261 19.000 -0.040 0.000 0.813 59 A HN 0.416 nan 8.150 nan 0.000 0.471 60 D N -0.237 120.191 120.400 0.048 0.000 2.945 60 D HA 0.099 4.734 4.640 -0.009 0.000 0.369 60 D C -0.313 176.137 176.300 0.250 0.000 1.294 60 D CA -0.261 53.805 54.000 0.111 0.000 0.778 60 D CB -0.618 40.189 40.800 0.012 0.000 1.188 60 D HN 0.464 nan 8.370 nan 0.000 0.479 61 N N 0.911 119.740 118.700 0.216 0.000 2.721 61 N HA -0.274 4.460 4.740 -0.009 0.000 0.249 61 N C 0.971 176.567 175.510 0.142 0.000 1.072 61 N CA 0.608 53.809 53.050 0.252 0.000 0.710 61 N CB -0.564 38.164 38.487 0.401 0.000 0.993 61 N HN 0.561 nan 8.380 nan 0.000 0.547 62 G N -1.350 107.483 108.800 0.056 0.000 2.179 62 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.260 62 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.260 62 G C 0.214 175.047 174.900 -0.111 0.000 0.977 62 G CA 0.615 45.680 45.100 -0.058 0.000 0.641 62 G HN 0.584 nan 8.290 nan 0.000 0.533 63 Y N 1.710 122.052 120.300 0.069 0.000 2.529 63 Y HA 0.215 4.756 4.550 -0.015 0.000 0.290 63 Y C 1.120 177.068 175.900 0.080 0.000 1.177 63 Y CA 0.540 58.690 58.100 0.084 0.000 1.305 63 Y CB 0.440 38.954 38.460 0.090 0.000 1.047 63 Y HN 0.440 nan 8.280 nan 0.000 0.522 64 D N 0.633 121.104 120.400 0.119 0.000 2.493 64 D HA 0.190 4.824 4.640 -0.009 0.000 0.235 64 D C -0.348 175.937 176.300 -0.024 0.000 1.117 64 D CA -0.095 53.935 54.000 0.049 0.000 0.930 64 D CB 0.201 40.990 40.800 -0.018 0.000 1.010 64 D HN 0.188 nan 8.370 nan 0.000 0.514 65 I N 1.532 122.050 120.570 -0.087 0.000 2.371 65 I HA 0.005 4.170 4.170 -0.009 0.000 0.290 65 I C 1.555 177.555 176.117 -0.196 0.000 1.028 65 I CA -0.326 60.835 61.300 -0.232 0.000 1.345 65 I CB 1.367 39.031 38.000 -0.561 0.000 1.407 65 I HN 0.321 nan 8.210 nan 0.000 0.501 66 S N 2.407 118.006 115.700 -0.168 0.000 2.517 66 S HA 0.104 4.569 4.470 -0.009 0.000 0.214 66 S C 0.234 174.580 174.600 -0.424 0.000 0.991 66 S CA -0.124 57.960 58.200 -0.194 0.000 0.906 66 S CB 0.158 63.267 63.200 -0.152 0.000 0.789 66 S HN 0.723 nan 8.310 nan 0.000 0.513 67 D N -0.375 119.828 120.400 -0.328 0.000 2.419 67 D HA 0.245 4.879 4.640 -0.009 0.000 0.219 67 D C -0.604 175.637 176.300 -0.098 0.000 1.349 67 D CA -0.544 53.291 54.000 -0.274 0.000 0.964 67 D CB 0.330 41.028 40.800 -0.169 0.000 1.463 67 D HN 0.033 nan 8.370 nan 0.000 0.573 68 Y N 1.611 121.900 120.300 -0.019 0.000 2.509 68 Y HA -0.018 4.533 4.550 0.002 0.000 0.293 68 Y C 1.005 176.981 175.900 0.126 0.000 1.133 68 Y CA 0.750 58.808 58.100 -0.070 0.000 1.283 68 Y CB 0.115 38.408 38.460 -0.278 0.000 1.001 68 Y HN 0.462 nan 8.280 nan 0.000 0.555 69 Y N -0.657 119.750 120.300 0.178 0.000 2.571 69 Y HA 0.555 5.098 4.550 -0.012 0.000 0.275 69 Y C 0.617 176.546 175.900 0.048 0.000 1.179 69 Y CA -0.352 57.653 58.100 -0.157 0.000 1.242 69 Y CB 0.172 38.245 38.460 -0.644 0.000 1.126 69 Y HN -0.076 nan 8.280 nan 0.000 0.524 70 A N 0.106 123.121 122.820 0.325 0.000 2.475 70 A HA 0.688 5.003 4.320 -0.009 0.000 0.301 70 A C -0.980 176.766 177.584 0.269 0.000 1.059 70 A CA -0.648 51.535 52.037 0.245 0.000 0.710 70 A CB 1.217 20.286 19.000 0.115 0.000 1.288 70 A HN 0.040 nan 8.150 nan 0.000 0.408 71 I N 1.636 122.328 120.570 0.204 0.000 2.472 71 I HA 0.242 4.407 4.170 -0.009 0.000 0.290 71 I C 0.487 176.657 176.117 0.089 0.000 1.016 71 I CA -0.523 60.869 61.300 0.154 0.000 1.348 71 I CB 1.151 39.249 38.000 0.164 0.000 1.417 71 I HN 0.851 nan 8.210 nan 0.000 0.521 72 M N 5.154 124.801 119.600 0.078 0.000 2.303 72 M HA 0.005 4.480 4.480 -0.009 0.000 0.350 72 M C 1.080 177.289 176.300 -0.151 0.000 1.518 72 M CA 0.437 55.697 55.300 -0.066 0.000 1.070 72 M CB -0.280 32.233 32.600 -0.145 0.000 1.910 72 M HN 0.382 nan 8.290 nan 0.000 0.458 73 D N 2.795 123.108 120.400 -0.145 0.000 2.191 73 D HA -0.255 4.379 4.640 -0.009 0.000 0.190 73 D C 1.383 177.567 176.300 -0.194 0.000 1.007 73 D CA 2.169 56.091 54.000 -0.131 0.000 0.865 73 D CB -0.156 40.578 40.800 -0.109 0.000 0.929 73 D HN 0.826 nan 8.370 nan 0.000 0.447 74 E N 0.340 120.320 120.200 -0.368 0.000 2.409 74 E HA -0.161 4.184 4.350 -0.009 0.000 0.198 74 E C 1.725 178.104 176.600 -0.369 0.000 1.024 74 E CA 0.590 56.747 56.400 -0.405 0.000 0.861 74 E CB -0.793 28.641 29.700 -0.443 0.000 0.788 74 E HN 0.442 nan 8.360 nan 0.000 0.521 75 F N 0.716 120.632 119.950 -0.057 0.000 2.746 75 F HA 0.388 4.911 4.527 -0.008 0.000 0.297 75 F C 1.539 177.336 175.800 -0.004 0.000 1.113 75 F CA 0.199 58.173 58.000 -0.042 0.000 1.367 75 F CB 0.875 39.836 39.000 -0.065 0.000 1.111 75 F HN 0.268 nan 8.300 nan 0.000 0.590 76 G N 0.324 109.191 108.800 0.112 0.000 2.270 76 G HA2 0.192 4.146 3.960 -0.009 0.000 0.268 76 G HA3 0.192 4.146 3.960 -0.009 0.000 0.268 76 G C -0.841 174.118 174.900 0.097 0.000 1.312 76 G CA -0.505 44.653 45.100 0.098 0.000 1.050 76 G HN 0.179 nan 8.290 nan 0.000 0.474 77 T N -2.790 111.830 114.554 0.110 0.000 2.927 77 T HA 0.556 4.901 4.350 -0.009 0.000 0.286 77 T C 1.370 176.174 174.700 0.173 0.000 1.040 77 T CA 0.418 62.587 62.100 0.116 0.000 1.010 77 T CB 1.772 70.692 68.868 0.086 0.000 1.177 77 T HN 1.021 nan 8.240 nan 0.000 0.546 78 M N 0.846 120.554 119.600 0.180 0.000 2.213 78 M HA -0.016 4.458 4.480 -0.009 0.000 0.263 78 M C 1.273 177.701 176.300 0.213 0.000 1.062 78 M CA 1.697 57.139 55.300 0.237 0.000 1.105 78 M CB -1.188 31.543 32.600 0.218 0.000 1.385 78 M HN 0.688 nan 8.290 nan 0.000 0.417 79 D N 0.427 120.911 120.400 0.140 0.000 2.123 79 D HA -0.176 4.459 4.640 -0.009 0.000 0.196 79 D C 1.605 177.959 176.300 0.091 0.000 0.992 79 D CA 1.516 55.573 54.000 0.096 0.000 0.833 79 D CB -0.488 40.350 40.800 0.064 0.000 0.954 79 D HN 0.413 nan 8.370 nan 0.000 0.455 80 D N -0.251 120.213 120.400 0.108 0.000 2.117 80 D HA -0.147 4.487 4.640 -0.009 0.000 0.197 80 D C 1.886 178.246 176.300 0.100 0.000 0.987 80 D CA 0.439 54.492 54.000 0.089 0.000 0.829 80 D CB -0.479 40.383 40.800 0.104 0.000 0.961 80 D HN 0.200 nan 8.370 nan 0.000 0.460 81 F N 1.907 121.896 119.950 0.065 0.000 2.134 81 F HA -0.170 4.353 4.527 -0.005 0.000 0.299 81 F C 1.806 177.635 175.800 0.050 0.000 1.097 81 F CA 1.305 59.350 58.000 0.075 0.000 1.264 81 F CB 0.047 39.137 39.000 0.151 0.000 1.001 81 F HN -0.207 nan 8.300 nan 0.000 0.479 82 D N 0.152 120.602 120.400 0.084 0.000 2.117 82 D HA -0.208 4.426 4.640 -0.009 0.000 0.197 82 D C 2.094 178.328 176.300 -0.109 0.000 0.987 82 D CA 1.532 55.522 54.000 -0.017 0.000 0.829 82 D CB -0.444 40.382 40.800 0.043 0.000 0.961 82 D HN 0.376 nan 8.370 nan 0.000 0.460 83 E N 0.991 121.146 120.200 -0.075 0.000 2.077 83 E HA -0.118 4.226 4.350 -0.009 0.000 0.193 83 E C 2.177 178.687 176.600 -0.150 0.000 0.989 83 E CA 0.484 56.835 56.400 -0.082 0.000 0.800 83 E CB -0.491 29.184 29.700 -0.041 0.000 0.746 83 E HN 0.297 nan 8.360 nan 0.000 0.452 84 L N -0.084 121.006 121.223 -0.222 0.000 1.989 84 L HA -0.191 4.144 4.340 -0.009 0.000 0.211 84 L C 2.338 178.977 176.870 -0.384 0.000 1.071 84 L CA 1.474 56.140 54.840 -0.290 0.000 0.749 84 L CB -0.276 41.583 42.059 -0.333 0.000 0.890 84 L HN 0.259 nan 8.230 nan 0.000 0.431 85 L N -0.219 120.684 121.223 -0.534 0.000 2.012 85 L HA -0.240 4.094 4.340 -0.009 0.000 0.210 85 L C 2.890 179.516 176.870 -0.407 0.000 1.073 85 L CA 1.303 55.814 54.840 -0.548 0.000 0.748 85 L CB -0.932 40.888 42.059 -0.399 0.000 0.891 85 L HN 0.414 nan 8.230 nan 0.000 0.431 86 A N -0.610 122.096 122.820 -0.191 0.000 1.865 86 A HA -0.236 4.078 4.320 -0.009 0.000 0.217 86 A C 2.244 179.781 177.584 -0.078 0.000 1.191 86 A CA 1.488 53.485 52.037 -0.067 0.000 0.623 86 A CB -0.473 18.499 19.000 -0.046 0.000 0.826 86 A HN 0.416 nan 8.150 nan 0.000 0.444 87 Q N -0.570 119.164 119.800 -0.111 0.000 2.124 87 Q HA -0.087 4.247 4.340 -0.009 0.000 0.202 87 Q C 2.402 178.341 176.000 -0.102 0.000 0.977 87 Q CA 1.566 57.317 55.803 -0.087 0.000 0.850 87 Q CB -0.720 27.969 28.738 -0.083 0.000 0.901 87 Q HN 0.672 nan 8.270 nan 0.000 0.429 88 A N 1.055 123.764 122.820 -0.185 0.000 1.873 88 A HA -0.178 4.137 4.320 -0.009 0.000 0.215 88 A C 1.823 179.321 177.584 -0.143 0.000 1.186 88 A CA 1.239 53.158 52.037 -0.196 0.000 0.616 88 A CB -0.720 18.096 19.000 -0.307 0.000 0.823 88 A HN 0.351 nan 8.150 nan 0.000 0.442 89 H N -0.690 118.332 119.070 -0.081 0.000 2.421 89 H HA -0.075 4.476 4.556 -0.009 0.000 0.298 89 H C 2.131 177.420 175.328 -0.066 0.000 1.087 89 H CA 1.463 57.463 56.048 -0.080 0.000 1.330 89 H CB -0.289 29.423 29.762 -0.083 0.000 1.388 89 H HN 0.507 nan 8.280 nan 0.000 0.526 90 R N 1.471 122.001 120.500 0.051 0.000 2.091 90 R HA -0.095 4.240 4.340 -0.009 0.000 0.238 90 R C 1.697 178.000 176.300 0.004 0.000 1.136 90 R CA 1.115 57.224 56.100 0.016 0.000 0.959 90 R CB 0.045 30.343 30.300 -0.004 0.000 0.856 90 R HN 0.242 nan 8.270 nan 0.000 0.437 91 R N -0.968 119.530 120.500 -0.003 0.000 2.313 91 R HA 0.067 4.402 4.340 -0.009 0.000 0.199 91 R C 0.902 177.199 176.300 -0.005 0.000 0.958 91 R CA 0.537 56.632 56.100 -0.007 0.000 1.047 91 R CB 0.375 30.666 30.300 -0.016 0.000 0.955 91 R HN 0.526 nan 8.270 nan 0.000 0.481 92 G N 0.983 109.785 108.800 0.003 0.000 2.143 92 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.248 92 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.248 92 G C 0.028 174.925 174.900 -0.005 0.000 0.991 92 G CA -0.170 44.926 45.100 -0.007 0.000 0.689 92 G HN 0.170 nan 8.290 nan 0.000 0.522 93 L N -0.041 121.185 121.223 0.005 0.000 2.379 93 L HA 0.603 4.938 4.340 -0.009 0.000 0.269 93 L C 0.408 177.291 176.870 0.022 0.000 1.084 93 L CA -0.934 53.907 54.840 0.002 0.000 0.802 93 L CB 1.096 43.142 42.059 -0.022 0.000 1.175 93 L HN -0.126 nan 8.230 nan 0.000 0.448 94 K N 1.799 122.213 120.400 0.024 0.000 2.156 94 K HA 0.632 4.947 4.320 -0.009 0.000 0.254 94 K C -1.008 175.634 176.600 0.070 0.000 0.950 94 K CA -0.673 55.640 56.287 0.044 0.000 0.849 94 K CB 2.561 35.066 32.500 0.009 0.000 1.100 94 K HN 0.223 nan 8.250 nan 0.000 0.434 95 V N 4.055 124.013 119.914 0.075 0.000 2.531 95 V HA 0.505 4.620 4.120 -0.009 0.000 0.301 95 V C -0.028 176.140 176.094 0.123 0.000 1.034 95 V CA -0.960 61.386 62.300 0.077 0.000 0.865 95 V CB 1.541 33.348 31.823 -0.026 0.000 0.995 95 V HN 0.713 nan 8.190 nan 0.000 0.424 96 I N 3.128 123.799 120.570 0.169 0.000 2.646 96 I HA 0.792 4.957 4.170 -0.009 0.000 0.299 96 I C -1.228 175.015 176.117 0.209 0.000 1.036 96 I CA -0.791 60.571 61.300 0.103 0.000 1.074 96 I CB 2.218 40.264 38.000 0.075 0.000 1.258 96 I HN 0.405 nan 8.210 nan 0.000 0.430 97 L N 2.456 123.742 121.223 0.104 0.000 2.257 97 L HA 0.560 4.895 4.340 -0.009 0.000 0.257 97 L C -0.932 176.160 176.870 0.370 0.000 1.033 97 L CA -0.867 54.106 54.840 0.222 0.000 0.835 97 L CB 2.017 44.073 42.059 -0.006 0.000 1.398 97 L HN 0.593 nan 8.230 nan 0.000 0.429 98 D N 1.024 121.682 120.400 0.430 0.000 2.304 98 D HA 0.439 5.073 4.640 -0.009 0.000 0.247 98 D C -0.798 175.733 176.300 0.384 0.000 1.089 98 D CA -0.078 54.179 54.000 0.429 0.000 0.910 98 D CB 1.463 42.525 40.800 0.437 0.000 1.199 98 D HN 0.058 nan 8.370 nan 0.000 0.426 99 L N 2.839 124.191 121.223 0.215 0.000 2.318 99 L HA 0.383 4.718 4.340 -0.009 0.000 0.277 99 L C -1.436 175.456 176.870 0.036 0.000 1.008 99 L CA -0.621 54.206 54.840 -0.022 0.000 0.846 99 L CB 1.362 43.253 42.059 -0.280 0.000 1.220 99 L HN 0.204 nan 8.230 nan 0.000 0.423 100 V N 7.369 127.303 119.914 0.034 0.000 2.257 100 V HA 0.272 4.387 4.120 -0.009 0.000 0.269 100 V C 0.818 176.919 176.094 0.012 0.000 1.040 100 V CA -0.123 62.193 62.300 0.026 0.000 0.813 100 V CB 0.723 32.584 31.823 0.064 0.000 1.065 100 V HN 0.765 nan 8.190 nan 0.000 0.457 101 I N 0.227 120.817 120.570 0.034 0.000 3.936 101 I HA 0.339 4.504 4.170 -0.009 0.000 0.330 101 I C 1.255 177.563 176.117 0.318 0.000 1.509 101 I CA 0.200 61.591 61.300 0.151 0.000 1.126 101 I CB 0.072 38.179 38.000 0.178 0.000 1.115 101 I HN 0.513 nan 8.210 nan 0.000 0.424 102 N N 1.785 120.549 118.700 0.106 0.000 2.376 102 N HA -0.050 4.684 4.740 -0.009 0.000 0.177 102 N C 0.126 175.805 175.510 0.281 0.000 1.024 102 N CA 0.561 53.762 53.050 0.252 0.000 0.893 102 N CB 0.358 39.018 38.487 0.288 0.000 0.980 102 N HN 0.664 nan 8.380 nan 0.000 0.439 103 H N -2.074 117.142 119.070 0.244 0.000 2.990 103 H HA 0.330 4.881 4.556 -0.009 0.000 0.336 103 H C -1.103 174.321 175.328 0.161 0.000 1.306 103 H CA -0.675 55.489 56.048 0.194 0.000 1.118 103 H CB 1.340 31.192 29.762 0.150 0.000 1.856 103 H HN -0.001 nan 8.280 nan 0.000 0.538 104 T N -2.075 112.662 114.554 0.306 0.000 2.864 104 T HA 0.408 4.753 4.350 -0.009 0.000 0.289 104 T C -0.033 174.707 174.700 0.067 0.000 1.082 104 T CA -0.758 61.421 62.100 0.133 0.000 1.009 104 T CB 1.846 70.752 68.868 0.063 0.000 1.234 104 T HN 0.648 nan 8.240 nan 0.000 0.526 105 S N 0.064 115.763 115.700 -0.003 0.000 2.585 105 S HA 0.189 4.654 4.470 -0.009 0.000 0.273 105 S C 1.063 175.569 174.600 -0.156 0.000 1.339 105 S CA -0.058 58.097 58.200 -0.075 0.000 1.028 105 S CB 0.078 63.247 63.200 -0.053 0.000 0.906 105 S HN 0.831 nan 8.310 nan 0.000 0.528 106 D N 2.039 122.265 120.400 -0.291 0.000 2.371 106 D HA -0.070 4.564 4.640 -0.009 0.000 0.221 106 D C 0.724 177.043 176.300 0.031 0.000 0.986 106 D CA 0.746 54.501 54.000 -0.408 0.000 0.899 106 D CB -0.202 40.338 40.800 -0.434 0.000 0.902 106 D HN 0.766 nan 8.370 nan 0.000 0.530 107 E N -0.796 119.404 120.200 -0.000 0.000 2.476 107 E HA 0.022 4.367 4.350 -0.009 0.000 0.196 107 E C -0.165 176.440 176.600 0.009 0.000 1.029 107 E CA -0.349 56.060 56.400 0.015 0.000 0.896 107 E CB 0.053 29.734 29.700 -0.030 0.000 1.012 107 E HN 0.438 nan 8.360 nan 0.000 0.475 108 H N 1.230 120.281 119.070 -0.032 0.000 2.764 108 H HA 0.029 4.575 4.556 -0.016 0.000 0.341 108 H C -1.683 173.642 175.328 -0.005 0.000 1.072 108 H CA -1.542 54.461 56.048 -0.075 0.000 1.444 108 H CB 1.165 30.884 29.762 -0.071 0.000 1.458 108 H HN -0.171 nan 8.280 nan 0.000 0.572 109 P HA -0.225 nan 4.420 nan 0.000 0.217 109 P C 0.840 178.312 177.300 0.287 0.000 1.148 109 P CA 1.215 64.313 63.100 -0.004 0.000 0.828 109 P CB 0.112 31.740 31.700 -0.120 0.000 0.783 110 W N -1.592 120.001 121.300 0.487 0.000 2.388 110 W HA 0.013 4.670 4.660 -0.005 0.000 0.294 110 W C 2.204 178.891 176.519 0.280 0.000 1.212 110 W CA 0.287 57.810 57.345 0.297 0.000 1.271 110 W CB -1.851 27.823 29.460 0.356 0.000 1.126 110 W HN -0.001 nan 8.180 nan 0.000 0.535 111 F N 0.733 120.865 119.950 0.304 0.000 2.234 111 F HA -0.045 4.467 4.527 -0.025 0.000 0.296 111 F C 2.207 177.957 175.800 -0.083 0.000 1.089 111 F CA 1.334 59.206 58.000 -0.213 0.000 1.343 111 F CB -0.362 38.330 39.000 -0.513 0.000 1.040 111 F HN -0.337 nan 8.300 nan 0.000 0.498 112 I N 0.231 120.816 120.570 0.026 0.000 2.286 112 I HA -0.289 3.876 4.170 -0.009 0.000 0.248 112 I C 2.395 178.430 176.117 -0.137 0.000 1.115 112 I CA 1.830 63.090 61.300 -0.067 0.000 1.392 112 I CB -0.535 37.463 38.000 -0.004 0.000 1.065 112 I HN 0.281 nan 8.210 nan 0.000 0.418 113 E N 0.460 120.610 120.200 -0.084 0.000 2.051 113 E HA -0.201 4.143 4.350 -0.009 0.000 0.189 113 E C 2.315 178.807 176.600 -0.180 0.000 0.979 113 E CA 1.176 57.506 56.400 -0.115 0.000 0.803 113 E CB 0.050 29.698 29.700 -0.088 0.000 0.761 113 E HN 0.258 nan 8.360 nan 0.000 0.451 114 S N 0.802 116.406 115.700 -0.159 0.000 2.365 114 S HA -0.230 4.234 4.470 -0.009 0.000 0.225 114 S C 2.108 176.481 174.600 -0.378 0.000 1.039 114 S CA 1.878 59.998 58.200 -0.133 0.000 1.033 114 S CB -0.403 62.888 63.200 0.152 0.000 0.887 114 S HN 0.435 nan 8.310 nan 0.000 0.447 115 R N 0.803 120.968 120.500 -0.558 0.000 2.276 115 R HA 0.059 4.394 4.340 -0.009 0.000 0.203 115 R C 2.180 178.195 176.300 -0.475 0.000 1.017 115 R CA 1.366 57.087 56.100 -0.632 0.000 1.010 115 R CB -0.719 29.233 30.300 -0.581 0.000 0.900 115 R HN 0.531 nan 8.270 nan 0.000 0.469 116 S N 0.514 116.008 115.700 -0.343 0.000 2.383 116 S HA -0.120 4.344 4.470 -0.009 0.000 0.229 116 S C 0.969 175.419 174.600 -0.250 0.000 1.030 116 S CA 0.642 58.694 58.200 -0.246 0.000 1.002 116 S CB -0.258 62.834 63.200 -0.180 0.000 0.829 116 S HN 0.581 nan 8.310 nan 0.000 0.467 117 S N -0.766 114.760 115.700 -0.291 0.000 2.615 117 S HA 0.545 5.010 4.470 -0.009 0.000 0.269 117 S C -0.179 174.240 174.600 -0.301 0.000 1.161 117 S CA -1.190 56.857 58.200 -0.255 0.000 0.817 117 S CB 1.287 64.383 63.200 -0.173 0.000 1.131 117 S HN 0.198 nan 8.310 nan 0.000 0.467 118 R N 0.079 120.434 120.500 -0.242 0.000 2.339 118 R HA 0.174 4.509 4.340 -0.009 0.000 0.199 118 R C -0.595 175.620 176.300 -0.143 0.000 1.018 118 R CA 0.742 56.712 56.100 -0.217 0.000 1.036 118 R CB -0.251 29.959 30.300 -0.150 0.000 0.899 118 R HN 0.659 nan 8.270 nan 0.000 0.473 119 D N 0.773 121.095 120.400 -0.129 0.000 2.354 119 D HA 0.093 4.728 4.640 -0.009 0.000 0.230 119 D C -1.712 174.534 176.300 -0.089 0.000 1.361 119 D CA -0.703 53.247 54.000 -0.083 0.000 0.992 119 D CB 0.280 41.046 40.800 -0.056 0.000 1.409 119 D HN 0.151 nan 8.370 nan 0.000 0.573 120 N N 1.333 119.980 118.700 -0.088 0.000 2.591 120 N HA 0.526 5.261 4.740 -0.009 0.000 0.263 120 N C -2.515 172.946 175.510 -0.081 0.000 1.308 120 N CA -1.312 51.680 53.050 -0.096 0.000 0.837 120 N CB 1.453 39.862 38.487 -0.130 0.000 1.548 120 N HN -0.122 nan 8.380 nan 0.000 0.493 121 P HA -0.152 nan 4.420 nan 0.000 0.217 121 P C 0.071 177.285 177.300 -0.143 0.000 1.148 121 P CA 1.520 64.567 63.100 -0.089 0.000 0.834 121 P CB 0.181 31.805 31.700 -0.126 0.000 0.783 122 K N -1.483 118.751 120.400 -0.278 0.000 2.397 122 K HA 0.131 4.445 4.320 -0.009 0.000 0.202 122 K C 1.774 178.404 176.600 0.050 0.000 1.022 122 K CA -0.205 55.824 56.287 -0.430 0.000 1.141 122 K CB 0.170 32.226 32.500 -0.740 0.000 0.857 122 K HN -0.144 nan 8.250 nan 0.000 0.514 123 R N 1.972 122.515 120.500 0.072 0.000 2.083 123 R HA -0.135 4.200 4.340 -0.009 0.000 0.237 123 R C 0.801 177.340 176.300 0.399 0.000 1.137 123 R CA 1.866 58.045 56.100 0.131 0.000 0.951 123 R CB -0.289 30.000 30.300 -0.018 0.000 0.851 123 R HN 0.066 nan 8.270 nan 0.000 0.434 124 D N -1.192 119.427 120.400 0.364 0.000 2.371 124 D HA -0.107 4.528 4.640 -0.009 0.000 0.221 124 D C 0.894 177.409 176.300 0.357 0.000 0.986 124 D CA 0.584 54.795 54.000 0.352 0.000 0.899 124 D CB -0.284 40.651 40.800 0.225 0.000 0.902 124 D HN 0.332 nan 8.370 nan 0.000 0.530 125 W N -0.106 121.250 121.300 0.094 0.000 2.699 125 W HA 0.044 4.698 4.660 -0.010 0.000 0.249 125 W C 0.250 176.562 176.519 -0.345 0.000 1.280 125 W CA 0.269 57.530 57.345 -0.140 0.000 1.345 125 W CB -0.295 29.073 29.460 -0.153 0.000 1.128 125 W HN -0.061 nan 8.180 nan 0.000 0.642 126 Y N -1.338 119.197 120.300 0.392 0.000 2.773 126 Y HA 0.482 5.035 4.550 0.006 0.000 0.323 126 Y C 0.026 176.017 175.900 0.152 0.000 1.183 126 Y CA -1.885 56.361 58.100 0.243 0.000 1.144 126 Y CB 0.645 39.269 38.460 0.273 0.000 1.340 126 Y HN -0.514 nan 8.280 nan 0.000 0.531 127 I N 1.544 122.210 120.570 0.160 0.000 2.361 127 I HA 0.185 4.350 4.170 -0.009 0.000 0.282 127 I C -1.488 174.727 176.117 0.163 0.000 1.075 127 I CA -0.168 61.229 61.300 0.162 0.000 1.205 127 I CB 0.061 38.123 38.000 0.104 0.000 1.406 127 I HN 0.322 nan 8.210 nan 0.000 0.481 128 W N 6.243 127.794 121.300 0.418 0.000 2.551 128 W HA 0.683 5.330 4.660 -0.022 0.000 0.330 128 W C 0.182 176.884 176.519 0.306 0.000 1.063 128 W CA -0.580 57.008 57.345 0.405 0.000 1.222 128 W CB 1.288 30.910 29.460 0.271 0.000 1.349 128 W HN 0.218 nan 8.180 nan 0.000 0.536 129 R N 1.199 121.990 120.500 0.484 0.000 2.663 129 R HA 0.210 4.545 4.340 -0.009 0.000 0.267 129 R C -1.245 175.140 176.300 0.141 0.000 1.038 129 R CA -1.039 55.167 56.100 0.177 0.000 0.886 129 R CB 1.319 31.544 30.300 -0.125 0.000 1.249 129 R HN 0.437 nan 8.270 nan 0.000 0.463 130 D N 0.169 120.617 120.400 0.079 0.000 2.344 130 D HA 0.327 4.962 4.640 -0.009 0.000 0.244 130 D C 0.771 177.088 176.300 0.030 0.000 1.134 130 D CA 0.283 54.353 54.000 0.117 0.000 0.930 130 D CB 0.922 41.766 40.800 0.073 0.000 1.175 130 D HN 0.566 nan 8.370 nan 0.000 0.437 131 G N 0.156 109.055 108.800 0.164 0.000 2.563 131 G HA2 0.342 4.297 3.960 -0.009 0.000 0.283 131 G HA3 0.342 4.297 3.960 -0.009 0.000 0.283 131 G C -0.487 174.364 174.900 -0.081 0.000 1.309 131 G CA -0.552 44.504 45.100 -0.074 0.000 1.022 131 G HN 0.274 nan 8.290 nan 0.000 0.501 132 K N 0.985 121.305 120.400 -0.133 0.000 2.389 132 K HA 0.231 4.545 4.320 -0.009 0.000 0.261 132 K C -1.197 175.380 176.600 -0.039 0.000 1.014 132 K CA -0.557 55.679 56.287 -0.084 0.000 0.920 132 K CB 1.346 33.780 32.500 -0.110 0.000 1.149 132 K HN 0.375 nan 8.250 nan 0.000 0.444 133 D N 2.676 123.070 120.400 -0.009 0.000 3.060 133 D HA -0.206 4.429 4.640 -0.009 0.000 0.209 133 D C 1.111 177.416 176.300 0.008 0.000 1.232 133 D CA 2.014 56.016 54.000 0.004 0.000 0.841 133 D CB -0.889 39.907 40.800 -0.005 0.000 0.863 133 D HN 1.015 nan 8.370 nan 0.000 0.389 134 G N 0.297 109.116 108.800 0.032 0.000 2.212 134 G HA2 -0.387 3.567 3.960 -0.009 0.000 0.266 134 G HA3 -0.387 3.567 3.960 -0.009 0.000 0.266 134 G C 0.555 175.485 174.900 0.051 0.000 0.978 134 G CA 0.715 45.835 45.100 0.033 0.000 0.632 134 G HN 0.649 nan 8.290 nan 0.000 0.537 135 R N 0.019 120.529 120.500 0.016 0.000 2.939 135 R HA 0.563 4.898 4.340 -0.009 0.000 0.254 135 R C -0.417 175.741 176.300 -0.237 0.000 1.123 135 R CA -1.064 55.017 56.100 -0.031 0.000 1.020 135 R CB 0.709 30.986 30.300 -0.039 0.000 1.206 135 R HN 0.187 nan 8.270 nan 0.000 0.491 136 E N 1.496 121.487 120.200 -0.348 0.000 2.436 136 E HA -0.026 4.319 4.350 -0.009 0.000 0.262 136 E C -1.764 174.364 176.600 -0.787 0.000 1.063 136 E CA -0.922 54.999 56.400 -0.798 0.000 0.944 136 E CB 0.139 29.633 29.700 -0.343 0.000 0.950 136 E HN 0.264 nan 8.360 nan 0.000 0.444 137 P HA -0.177 nan 4.420 nan 0.000 0.218 137 P C -0.566 176.329 177.300 -0.675 0.000 1.146 137 P CA 1.666 64.138 63.100 -1.046 0.000 0.820 137 P CB 0.135 30.749 31.700 -1.811 0.000 0.778 138 N N -3.035 115.325 118.700 -0.566 0.000 3.106 138 N HA 0.017 4.752 4.740 -0.009 0.000 0.253 138 N C -0.272 175.290 175.510 0.087 0.000 1.506 138 N CA -0.925 52.013 53.050 -0.186 0.000 0.876 138 N CB -0.749 37.564 38.487 -0.290 0.000 1.452 138 N HN -0.121 nan 8.380 nan 0.000 0.542 139 N N -1.954 116.903 118.700 0.262 0.000 2.398 139 N HA 0.053 4.788 4.740 -0.009 0.000 0.188 139 N C -0.820 175.029 175.510 0.566 0.000 1.122 139 N CA -0.597 52.675 53.050 0.369 0.000 0.866 139 N CB -0.029 38.597 38.487 0.231 0.000 0.970 139 N HN 0.302 nan 8.380 nan 0.000 0.462 140 W N 2.912 124.365 121.300 0.256 0.000 2.343 140 W HA 0.057 4.709 4.660 -0.012 0.000 0.337 140 W C 0.879 177.442 176.519 0.074 0.000 1.320 140 W CA -0.253 57.186 57.345 0.157 0.000 1.290 140 W CB 0.026 29.563 29.460 0.129 0.000 1.206 140 W HN 0.127 nan 8.180 nan 0.000 0.565 141 E N 1.797 122.122 120.200 0.208 0.000 2.248 141 E HA 0.335 4.680 4.350 -0.009 0.000 0.272 141 E C -0.386 176.153 176.600 -0.101 0.000 1.008 141 E CA -0.617 55.814 56.400 0.052 0.000 0.856 141 E CB 1.345 31.113 29.700 0.114 0.000 1.120 141 E HN 0.242 nan 8.360 nan 0.000 0.397 142 S N 2.978 118.572 115.700 -0.176 0.000 2.562 142 S HA 0.183 4.648 4.470 -0.009 0.000 0.275 142 S C 1.413 175.936 174.600 -0.129 0.000 1.281 142 S CA -0.528 57.532 58.200 -0.234 0.000 1.045 142 S CB 0.459 63.542 63.200 -0.194 0.000 0.962 142 S HN 0.602 nan 8.310 nan 0.000 0.503 143 I N 3.166 123.600 120.570 -0.227 0.000 2.399 143 I HA -0.156 4.008 4.170 -0.009 0.000 0.254 143 I C 0.557 176.642 176.117 -0.053 0.000 1.146 143 I CA 1.350 62.554 61.300 -0.160 0.000 1.412 143 I CB -0.271 37.522 38.000 -0.345 0.000 1.076 143 I HN 0.606 nan 8.210 nan 0.000 0.432 144 F N 1.339 121.236 119.950 -0.088 0.000 2.701 144 F HA 0.370 4.903 4.527 0.010 0.000 0.295 144 F C 1.271 177.068 175.800 -0.004 0.000 1.165 144 F CA -0.034 57.961 58.000 -0.008 0.000 1.399 144 F CB -0.546 38.472 39.000 0.030 0.000 0.996 144 F HN 0.063 nan 8.300 nan 0.000 0.513 145 G N 0.033 108.888 108.800 0.091 0.000 2.750 145 G HA2 0.338 4.293 3.960 -0.009 0.000 0.686 145 G HA3 0.338 4.293 3.960 -0.009 0.000 0.686 145 G C 0.254 175.179 174.900 0.041 0.000 1.395 145 G CA -0.393 44.748 45.100 0.067 0.000 0.918 145 G HN 1.217 nan 8.290 nan 0.000 0.594 146 G N -0.330 108.480 108.800 0.016 0.000 2.725 146 G HA2 0.262 4.216 3.960 -0.009 0.000 0.220 146 G HA3 0.262 4.216 3.960 -0.009 0.000 0.220 146 G C 0.602 175.219 174.900 -0.471 0.000 1.357 146 G CA 0.769 45.796 45.100 -0.123 0.000 0.866 146 G HN 2.442 nan 8.290 nan 0.000 0.548 147 S N -0.307 114.856 115.700 -0.895 0.000 2.572 147 S HA 0.521 4.985 4.470 -0.009 0.000 0.279 147 S C 1.580 175.890 174.600 -0.485 0.000 1.341 147 S CA 0.818 58.473 58.200 -0.908 0.000 1.043 147 S CB 0.939 63.719 63.200 -0.699 0.000 0.887 147 S HN 2.151 nan 8.310 nan 0.000 0.516 148 A N 4.114 126.662 122.820 -0.453 0.000 2.251 148 A HA 0.255 4.569 4.320 -0.009 0.000 0.209 148 A C -0.194 176.779 177.584 -1.019 0.000 1.187 148 A CA -0.281 51.269 52.037 -0.812 0.000 0.823 148 A CB -0.149 18.527 19.000 -0.541 0.000 0.846 148 A HN 0.784 nan 8.150 nan 0.000 0.486 149 W N -1.112 119.973 121.300 -0.359 0.000 2.606 149 W HA 0.618 5.272 4.660 -0.010 0.000 0.332 149 W C -0.009 176.522 176.519 0.020 0.000 1.052 149 W CA -0.685 56.566 57.345 -0.156 0.000 1.223 149 W CB 1.195 30.557 29.460 -0.163 0.000 1.383 149 W HN 0.065 nan 8.180 nan 0.000 0.524 150 Q N 2.828 122.723 119.800 0.160 0.000 2.309 150 Q HA 0.277 4.612 4.340 -0.009 0.000 0.270 150 Q C -1.429 174.619 176.000 0.080 0.000 1.023 150 Q CA -1.007 54.786 55.803 -0.017 0.000 0.758 150 Q CB 0.910 29.279 28.738 -0.615 0.000 1.247 150 Q HN 0.433 nan 8.270 nan 0.000 0.455 151 Y N 2.833 123.156 120.300 0.038 0.000 2.497 151 Y HA 0.315 4.859 4.550 -0.010 0.000 0.334 151 Y C -0.568 175.318 175.900 -0.023 0.000 1.199 151 Y CA 0.586 58.489 58.100 -0.329 0.000 1.425 151 Y CB 0.880 39.075 38.460 -0.442 0.000 1.291 151 Y HN 0.639 nan 8.280 nan 0.000 0.562 152 D N 5.162 125.178 120.400 -0.640 0.000 2.469 152 D HA 0.079 4.714 4.640 -0.009 0.000 0.251 152 D C 0.385 176.281 176.300 -0.673 0.000 1.173 152 D CA -0.415 53.416 54.000 -0.282 0.000 0.882 152 D CB 0.847 41.806 40.800 0.265 0.000 1.129 152 D HN 0.842 nan 8.370 nan 0.000 0.549 153 E N 2.669 122.636 120.200 -0.389 0.000 2.401 153 E HA -0.165 4.180 4.350 -0.009 0.000 0.199 153 E C 0.985 177.506 176.600 -0.132 0.000 1.023 153 E CA 0.582 56.884 56.400 -0.164 0.000 0.859 153 E CB 0.077 29.844 29.700 0.111 0.000 0.780 153 E HN 0.349 nan 8.360 nan 0.000 0.523 154 R N 0.482 120.888 120.500 -0.156 0.000 2.148 154 R HA -0.033 4.302 4.340 -0.009 0.000 0.223 154 R C 1.754 177.944 176.300 -0.184 0.000 1.088 154 R CA 1.786 57.799 56.100 -0.145 0.000 0.985 154 R CB 0.029 30.234 30.300 -0.159 0.000 0.880 154 R HN 0.441 nan 8.270 nan 0.000 0.451 155 T N -6.261 108.148 114.554 -0.243 0.000 2.993 155 T HA 0.283 4.627 4.350 -0.009 0.000 0.260 155 T C 1.313 175.906 174.700 -0.178 0.000 0.939 155 T CA 0.302 62.263 62.100 -0.233 0.000 0.886 155 T CB 1.320 69.981 68.868 -0.345 0.000 1.209 155 T HN 0.271 nan 8.240 nan 0.000 0.518 156 G N 1.266 109.911 108.800 -0.259 0.000 2.195 156 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.246 156 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.246 156 G C -0.110 174.731 174.900 -0.098 0.000 0.984 156 G CA 0.153 45.180 45.100 -0.121 0.000 0.633 156 G HN 0.702 nan 8.290 nan 0.000 0.525 157 Q N -1.031 118.676 119.800 -0.156 0.000 2.194 157 Q HA 0.714 5.049 4.340 -0.009 0.000 0.245 157 Q C -0.811 175.273 176.000 0.140 0.000 0.993 157 Q CA -0.874 54.991 55.803 0.103 0.000 0.930 157 Q CB 1.164 30.046 28.738 0.239 0.000 1.238 157 Q HN 0.323 nan 8.270 nan 0.000 0.486 158 Y N -0.090 120.449 120.300 0.398 0.000 2.487 158 Y HA 0.371 4.916 4.550 -0.009 0.000 0.337 158 Y C -0.708 175.533 175.900 0.569 0.000 1.076 158 Y CA -0.950 57.410 58.100 0.434 0.000 1.115 158 Y CB 1.071 39.723 38.460 0.320 0.000 1.235 158 Y HN 0.464 nan 8.280 nan 0.000 0.468 159 Y N 0.384 120.912 120.300 0.381 0.000 2.468 159 Y HA 0.718 5.254 4.550 -0.023 0.000 0.342 159 Y C -1.278 174.601 175.900 -0.035 0.000 1.021 159 Y CA -1.842 56.144 58.100 -0.190 0.000 1.079 159 Y CB 0.827 38.715 38.460 -0.954 0.000 1.226 159 Y HN 0.514 nan 8.280 nan 0.000 0.460 160 L N 4.545 125.627 121.223 -0.237 0.000 2.349 160 L HA 0.400 4.735 4.340 -0.009 0.000 0.275 160 L C -0.772 175.955 176.870 -0.239 0.000 1.115 160 L CA -0.170 54.223 54.840 -0.746 0.000 0.820 160 L CB 0.090 41.617 42.059 -0.887 0.000 1.135 160 L HN 0.944 nan 8.230 nan 0.000 0.445 161 H N 3.864 122.695 119.070 -0.399 0.000 3.162 161 H HA 0.375 4.939 4.556 0.014 0.000 0.309 161 H C 0.067 175.188 175.328 -0.344 0.000 1.156 161 H CA -0.848 55.052 56.048 -0.246 0.000 1.586 161 H CB 0.208 29.882 29.762 -0.146 0.000 1.740 161 H HN 0.432 nan 8.280 nan 0.000 0.525 162 I N 1.469 121.784 120.570 -0.426 0.000 2.286 162 I HA -0.143 4.021 4.170 -0.009 0.000 0.248 162 I C 0.762 176.460 176.117 -0.699 0.000 1.115 162 I CA 1.006 61.868 61.300 -0.731 0.000 1.392 162 I CB -0.933 36.450 38.000 -1.028 0.000 1.065 162 I HN 0.472 nan 8.210 nan 0.000 0.418 163 F N 0.511 120.301 119.950 -0.267 0.000 2.637 163 F HA 0.178 4.696 4.527 -0.015 0.000 0.187 163 F C 1.194 176.792 175.800 -0.337 0.000 1.055 163 F CA -0.521 57.330 58.000 -0.250 0.000 0.977 163 F CB -0.591 38.143 39.000 -0.444 0.000 2.212 163 F HN -0.194 nan 8.300 nan 0.000 0.645 164 D N -0.434 119.606 120.400 -0.600 0.000 2.368 164 D HA 0.084 4.719 4.640 -0.009 0.000 0.240 164 D C 1.023 177.085 176.300 -0.397 0.000 1.169 164 D CA 0.093 53.751 54.000 -0.570 0.000 0.906 164 D CB 1.169 41.584 40.800 -0.641 0.000 1.187 164 D HN 0.148 nan 8.370 nan 0.000 0.435 165 V N 2.144 121.722 119.914 -0.559 0.000 2.392 165 V HA -0.211 3.904 4.120 -0.009 0.000 0.249 165 V C 1.732 177.588 176.094 -0.396 0.000 1.059 165 V CA 1.740 63.529 62.300 -0.851 0.000 1.051 165 V CB -0.530 31.035 31.823 -0.430 0.000 0.658 165 V HN 0.595 nan 8.190 nan 0.000 0.455 166 K N -0.040 120.187 120.400 -0.288 0.000 2.546 166 K HA 0.116 4.431 4.320 -0.009 0.000 0.198 166 K C 0.384 176.831 176.600 -0.255 0.000 1.028 166 K CA 0.167 56.318 56.287 -0.227 0.000 1.150 166 K CB 0.026 32.432 32.500 -0.157 0.000 0.876 166 K HN 0.532 nan 8.250 nan 0.000 0.508 167 Q N 1.380 121.017 119.800 -0.271 0.000 2.928 167 Q HA 0.164 4.499 4.340 -0.009 0.000 0.353 167 Q C -2.597 173.328 176.000 -0.124 0.000 0.870 167 Q CA -1.842 53.824 55.803 -0.228 0.000 0.963 167 Q CB 1.282 29.773 28.738 -0.411 0.000 1.419 167 Q HN 0.058 nan 8.270 nan 0.000 0.396 168 P HA -0.025 nan 4.420 nan 0.000 0.268 168 P C -0.671 176.742 177.300 0.188 0.000 1.204 168 P CA 0.042 63.053 63.100 -0.148 0.000 0.768 168 P CB 0.881 31.979 31.700 -1.004 0.000 0.842 169 D N 2.244 122.779 120.400 0.225 0.000 2.350 169 D HA 0.189 4.824 4.640 -0.009 0.000 0.249 169 D C 0.243 176.686 176.300 0.238 0.000 1.119 169 D CA -0.032 54.123 54.000 0.257 0.000 0.886 169 D CB 0.152 41.046 40.800 0.157 0.000 1.195 169 D HN 0.106 nan 8.370 nan 0.000 0.437 170 L N 2.302 123.609 121.223 0.139 0.000 2.426 170 L HA 0.105 4.440 4.340 -0.009 0.000 0.271 170 L C 0.888 177.736 176.870 -0.037 0.000 1.169 170 L CA 0.272 55.023 54.840 -0.148 0.000 0.836 170 L CB -0.009 41.965 42.059 -0.141 0.000 1.112 170 L HN 0.459 nan 8.230 nan 0.000 0.465 171 N N 2.117 120.704 118.700 -0.188 0.000 2.663 171 N HA -0.026 4.709 4.740 -0.009 0.000 0.250 171 N C 0.306 175.690 175.510 -0.211 0.000 1.129 171 N CA -0.342 52.655 53.050 -0.089 0.000 0.995 171 N CB 0.229 38.686 38.487 -0.050 0.000 1.324 171 N HN 0.513 nan 8.380 nan 0.000 0.512 172 W N 1.498 122.619 121.300 -0.298 0.000 2.387 172 W HA -0.096 4.556 4.660 -0.012 0.000 0.272 172 W C 1.902 178.073 176.519 -0.580 0.000 1.224 172 W CA 0.190 57.193 57.345 -0.571 0.000 1.210 172 W CB 0.184 29.175 29.460 -0.782 0.000 1.125 172 W HN 0.554 nan 8.180 nan 0.000 0.572 173 E N -0.362 119.810 120.200 -0.048 0.000 2.204 173 E HA -0.145 4.200 4.350 -0.009 0.000 0.194 173 E C 0.626 177.202 176.600 -0.040 0.000 0.989 173 E CA 0.765 57.215 56.400 0.083 0.000 0.824 173 E CB -0.667 29.113 29.700 0.132 0.000 0.756 173 E HN 0.135 nan 8.360 nan 0.000 0.477 174 N N 1.278 119.865 118.700 -0.189 0.000 2.401 174 N HA -0.029 4.706 4.740 -0.009 0.000 0.255 174 N C 0.895 176.162 175.510 -0.405 0.000 1.110 174 N CA 0.204 53.087 53.050 -0.279 0.000 0.949 174 N CB 0.968 39.240 38.487 -0.358 0.000 1.110 174 N HN -0.122 nan 8.380 nan 0.000 0.490 175 S N 3.077 118.616 115.700 -0.268 0.000 2.419 175 S HA -0.169 4.296 4.470 -0.009 0.000 0.235 175 S C 1.164 175.512 174.600 -0.420 0.000 1.019 175 S CA 1.054 59.094 58.200 -0.267 0.000 0.982 175 S CB -0.240 62.884 63.200 -0.126 0.000 0.789 175 S HN 0.712 nan 8.310 nan 0.000 0.490 176 E N 0.778 120.677 120.200 -0.503 0.000 2.106 176 E HA -0.053 4.292 4.350 -0.009 0.000 0.192 176 E C 2.129 178.025 176.600 -1.173 0.000 0.984 176 E CA 1.178 57.197 56.400 -0.634 0.000 0.806 176 E CB -0.341 29.118 29.700 -0.401 0.000 0.750 176 E HN 0.436 nan 8.360 nan 0.000 0.458 177 V N 1.454 120.487 119.914 -1.469 0.000 2.270 177 V HA -0.264 3.851 4.120 -0.009 0.000 0.245 177 V C 2.267 177.609 176.094 -1.254 0.000 1.043 177 V CA 1.805 63.141 62.300 -1.606 0.000 1.014 177 V CB -0.494 30.549 31.823 -1.301 0.000 0.645 177 V HN 0.202 nan 8.190 nan 0.000 0.447 178 R N -0.227 119.591 120.500 -1.136 0.000 2.083 178 R HA -0.194 4.141 4.340 -0.009 0.000 0.237 178 R C 2.392 177.888 176.300 -1.340 0.000 1.137 178 R CA 1.527 56.851 56.100 -1.292 0.000 0.951 178 R CB -0.440 29.359 30.300 -0.834 0.000 0.851 178 R HN 0.520 nan 8.270 nan 0.000 0.434 179 Q N 0.180 119.513 119.800 -0.777 0.000 2.124 179 Q HA -0.066 4.268 4.340 -0.009 0.000 0.202 179 Q C 2.169 177.949 176.000 -0.367 0.000 0.977 179 Q CA 1.619 57.164 55.803 -0.429 0.000 0.850 179 Q CB -0.247 28.373 28.738 -0.196 0.000 0.901 179 Q HN 0.368 nan 8.270 nan 0.000 0.429 180 A N 0.845 123.382 122.820 -0.471 0.000 1.898 180 A HA -0.102 4.212 4.320 -0.009 0.000 0.216 180 A C 2.244 179.723 177.584 -0.175 0.000 1.181 180 A CA 0.918 52.810 52.037 -0.242 0.000 0.620 180 A CB -0.624 18.136 19.000 -0.401 0.000 0.819 180 A HN 0.296 nan 8.150 nan 0.000 0.442 181 L N -1.889 119.051 121.223 -0.471 0.000 2.093 181 L HA -0.192 4.143 4.340 -0.009 0.000 0.208 181 L C 2.525 179.242 176.870 -0.254 0.000 1.085 181 L CA 1.322 55.910 54.840 -0.420 0.000 0.755 181 L CB -0.698 40.962 42.059 -0.664 0.000 0.904 181 L HN 0.545 nan 8.230 nan 0.000 0.435 182 Y N 0.005 120.221 120.300 -0.141 0.000 2.314 182 Y HA -0.171 4.375 4.550 -0.007 0.000 0.293 182 Y C 2.540 178.470 175.900 0.050 0.000 1.129 182 Y CA 0.503 58.566 58.100 -0.060 0.000 1.201 182 Y CB -0.218 38.206 38.460 -0.060 0.000 0.999 182 Y HN 0.192 nan 8.280 nan 0.000 0.541 183 E N -0.045 120.265 120.200 0.182 0.000 2.110 183 E HA -0.223 4.122 4.350 -0.009 0.000 0.193 183 E C 2.204 179.006 176.600 0.338 0.000 0.988 183 E CA 1.110 57.663 56.400 0.255 0.000 0.804 183 E CB -0.171 29.662 29.700 0.222 0.000 0.745 183 E HN 0.378 nan 8.360 nan 0.000 0.458 184 M N 1.181 120.931 119.600 0.251 0.000 2.086 184 M HA -0.133 4.342 4.480 -0.009 0.000 0.261 184 M C 2.222 178.723 176.300 0.334 0.000 1.067 184 M CA 1.398 56.795 55.300 0.163 0.000 1.116 184 M CB -0.325 32.193 32.600 -0.137 0.000 1.348 184 M HN -0.002 nan 8.290 nan 0.000 0.407 185 V N 1.621 121.683 119.914 0.248 0.000 2.255 185 V HA -0.337 3.778 4.120 -0.009 0.000 0.247 185 V C 1.979 178.357 176.094 0.473 0.000 1.051 185 V CA 2.409 64.909 62.300 0.333 0.000 1.018 185 V CB -1.318 30.580 31.823 0.125 0.000 0.641 185 V HN 0.565 nan 8.190 nan 0.000 0.445 186 N N -1.451 117.477 118.700 0.380 0.000 2.289 186 N HA -0.245 4.490 4.740 -0.009 0.000 0.184 186 N C 1.607 177.334 175.510 0.361 0.000 1.016 186 N CA 1.393 54.660 53.050 0.362 0.000 0.872 186 N CB -0.219 38.496 38.487 0.379 0.000 0.973 186 N HN 0.679 nan 8.380 nan 0.000 0.433 187 W N 0.582 122.018 121.300 0.226 0.000 2.379 187 W HA -0.085 4.571 4.660 -0.005 0.000 0.307 187 W C 1.195 177.745 176.519 0.052 0.000 1.200 187 W CA 0.938 58.366 57.345 0.138 0.000 1.297 187 W CB -0.419 29.153 29.460 0.186 0.000 1.140 187 W HN 0.091 nan 8.180 nan 0.000 0.507 188 W N 0.269 121.788 121.300 0.366 0.000 2.381 188 W HA -0.110 4.543 4.660 -0.012 0.000 0.301 188 W C 2.318 178.852 176.519 0.023 0.000 1.205 188 W CA 1.368 58.832 57.345 0.197 0.000 1.285 188 W CB -0.944 28.766 29.460 0.416 0.000 1.133 188 W HN -0.207 nan 8.180 nan 0.000 0.521 189 L N -0.202 121.144 121.223 0.204 0.000 2.083 189 L HA -0.212 4.123 4.340 -0.009 0.000 0.209 189 L C 1.852 178.623 176.870 -0.165 0.000 1.083 189 L CA 1.193 55.910 54.840 -0.205 0.000 0.752 189 L CB -0.835 40.735 42.059 -0.815 0.000 0.899 189 L HN -0.065 nan 8.230 nan 0.000 0.433 190 D N 0.077 120.456 120.400 -0.035 0.000 2.183 190 D HA -0.168 4.466 4.640 -0.009 0.000 0.203 190 D C 2.077 178.329 176.300 -0.080 0.000 0.969 190 D CA 0.913 54.934 54.000 0.035 0.000 0.842 190 D CB -0.022 40.812 40.800 0.057 0.000 0.957 190 D HN 0.248 nan 8.370 nan 0.000 0.484 191 K N -0.093 120.179 120.400 -0.212 0.000 2.283 191 K HA -0.084 4.231 4.320 -0.009 0.000 0.202 191 K C 1.069 177.663 176.600 -0.010 0.000 1.048 191 K CA 1.351 57.495 56.287 -0.238 0.000 0.948 191 K CB 0.199 32.416 32.500 -0.472 0.000 0.742 191 K HN 0.211 nan 8.250 nan 0.000 0.458 192 G N 1.046 109.880 108.800 0.057 0.000 2.227 192 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.168 192 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.168 192 G C 0.238 175.264 174.900 0.210 0.000 1.006 192 G CA -0.000 45.176 45.100 0.127 0.000 0.684 192 G HN 0.412 nan 8.290 nan 0.000 0.489 193 I N -1.474 119.217 120.570 0.201 0.000 2.938 193 I HA 0.437 4.601 4.170 -0.009 0.000 0.285 193 I C 0.287 176.443 176.117 0.064 0.000 1.182 193 I CA 0.047 61.446 61.300 0.164 0.000 1.388 193 I CB 0.624 38.704 38.000 0.133 0.000 1.390 193 I HN -0.103 nan 8.210 nan 0.000 0.600 194 D N 3.659 124.104 120.400 0.076 0.000 2.342 194 D HA 0.338 4.973 4.640 -0.009 0.000 0.221 194 D C 0.597 176.967 176.300 0.117 0.000 1.101 194 D CA 0.577 54.645 54.000 0.113 0.000 0.837 194 D CB 0.823 41.704 40.800 0.135 0.000 0.938 194 D HN 0.930 nan 8.370 nan 0.000 0.508 195 G N 0.002 108.718 108.800 -0.140 0.000 2.350 195 G HA2 0.240 4.195 3.960 -0.009 0.000 0.282 195 G HA3 0.240 4.195 3.960 -0.009 0.000 0.282 195 G C -1.714 172.863 174.900 -0.538 0.000 1.314 195 G CA -1.051 43.919 45.100 -0.217 0.000 0.915 195 G HN 0.058 nan 8.290 nan 0.000 0.499 196 F N -0.842 119.065 119.950 -0.072 0.000 2.662 196 F HA 0.809 5.331 4.527 -0.009 0.000 0.312 196 F C 0.048 175.698 175.800 -0.250 0.000 1.113 196 F CA -1.027 56.916 58.000 -0.095 0.000 0.951 196 F CB 2.167 41.141 39.000 -0.044 0.000 1.344 196 F HN 0.451 nan 8.300 nan 0.000 0.462 197 R N 2.159 122.623 120.500 -0.060 0.000 2.288 197 R HA 0.514 4.848 4.340 -0.009 0.000 0.326 197 R C -1.569 174.662 176.300 -0.115 0.000 0.959 197 R CA -0.729 55.159 56.100 -0.353 0.000 0.834 197 R CB 0.413 30.236 30.300 -0.795 0.000 1.157 197 R HN 0.564 nan 8.270 nan 0.000 0.470 198 I N 4.266 124.710 120.570 -0.210 0.000 2.396 198 I HA 0.149 4.314 4.170 -0.009 0.000 0.289 198 I C 0.286 176.369 176.117 -0.056 0.000 1.056 198 I CA 0.091 61.323 61.300 -0.114 0.000 1.365 198 I CB 0.800 38.704 38.000 -0.160 0.000 1.407 198 I HN 0.267 nan 8.210 nan 0.000 0.509 199 D N 6.331 126.769 120.400 0.064 0.000 2.193 199 D HA 0.422 5.056 4.640 -0.009 0.000 0.244 199 D C 0.741 177.105 176.300 0.106 0.000 1.064 199 D CA -0.058 53.999 54.000 0.095 0.000 0.845 199 D CB 1.748 42.658 40.800 0.184 0.000 1.148 199 D HN 0.690 nan 8.370 nan 0.000 0.464 200 A N 2.583 125.490 122.820 0.145 0.000 2.744 200 A HA -0.259 4.056 4.320 -0.009 0.000 0.300 200 A C 1.300 179.109 177.584 0.375 0.000 1.512 200 A CA 0.582 52.817 52.037 0.330 0.000 0.851 200 A CB -2.100 17.065 19.000 0.275 0.000 0.987 200 A HN 0.717 nan 8.150 nan 0.000 0.507 201 I N 0.356 121.085 120.570 0.266 0.000 3.176 201 I HA -0.159 4.006 4.170 -0.009 0.000 0.275 201 I C 2.203 178.474 176.117 0.257 0.000 1.298 201 I CA 1.379 62.819 61.300 0.234 0.000 1.445 201 I CB -0.065 38.100 38.000 0.276 0.000 1.075 201 I HN 0.739 nan 8.210 nan 0.000 0.482 202 S N -0.755 115.103 115.700 0.263 0.000 2.507 202 S HA -0.146 4.319 4.470 -0.009 0.000 0.235 202 S C 1.474 176.057 174.600 -0.027 0.000 0.988 202 S CA 0.706 59.015 58.200 0.182 0.000 0.944 202 S CB -0.502 62.679 63.200 -0.032 0.000 0.762 202 S HN 0.550 nan 8.310 nan 0.000 0.526 203 H N 0.905 120.128 119.070 0.255 0.000 2.549 203 H HA 0.327 4.880 4.556 -0.005 0.000 0.279 203 H C 1.833 177.248 175.328 0.145 0.000 1.018 203 H CA 0.502 56.692 56.048 0.236 0.000 1.175 203 H CB -0.018 29.890 29.762 0.244 0.000 1.485 203 H HN 0.640 nan 8.280 nan 0.000 0.543 204 I N -0.682 119.941 120.570 0.088 0.000 2.614 204 I HA -0.046 4.119 4.170 -0.009 0.000 0.258 204 I C 0.697 176.848 176.117 0.056 0.000 1.189 204 I CA 0.913 62.118 61.300 -0.158 0.000 1.462 204 I CB -0.011 37.409 38.000 -0.968 0.000 1.092 204 I HN -0.171 nan 8.210 nan 0.000 0.442 205 K N 2.565 123.069 120.400 0.173 0.000 2.263 205 K HA 0.366 4.681 4.320 -0.009 0.000 0.272 205 K C -1.050 175.705 176.600 0.259 0.000 1.033 205 K CA -0.439 56.017 56.287 0.281 0.000 0.884 205 K CB 0.962 33.570 32.500 0.181 0.000 1.107 205 K HN -0.020 nan 8.250 nan 0.000 0.460 206 K N 2.466 123.045 120.400 0.298 0.000 2.110 206 K HA 0.281 4.595 4.320 -0.009 0.000 0.263 206 K C -0.736 176.048 176.600 0.307 0.000 0.975 206 K CA -0.628 55.866 56.287 0.344 0.000 0.895 206 K CB 1.091 33.824 32.500 0.389 0.000 1.060 206 K HN 0.420 nan 8.250 nan 0.000 0.448 207 K N 3.568 124.180 120.400 0.353 0.000 2.453 207 K HA -0.003 4.311 4.320 -0.009 0.000 0.280 207 K C -1.629 175.129 176.600 0.263 0.000 1.045 207 K CA -1.051 55.403 56.287 0.278 0.000 1.059 207 K CB 0.283 32.958 32.500 0.293 0.000 0.901 207 K HN 0.219 nan 8.250 nan 0.000 0.475 208 P HA -0.224 nan 4.420 nan 0.000 0.221 208 P C 0.365 177.745 177.300 0.133 0.000 1.149 208 P CA 1.669 64.859 63.100 0.149 0.000 0.824 208 P CB 0.213 31.981 31.700 0.113 0.000 0.763 209 G N -3.259 105.624 108.800 0.138 0.000 4.008 209 G HA2 0.222 4.176 3.960 -0.009 0.000 0.278 209 G HA3 0.222 4.176 3.960 -0.009 0.000 0.278 209 G C 0.074 175.022 174.900 0.080 0.000 1.021 209 G CA -0.305 44.856 45.100 0.101 0.000 0.833 209 G HN 0.147 nan 8.290 nan 0.000 0.454 210 L N 0.381 121.674 121.223 0.118 0.000 3.677 210 L HA -0.109 4.226 4.340 -0.009 0.000 0.464 210 L C -1.880 174.967 176.870 -0.038 0.000 1.278 210 L CA -0.277 54.540 54.840 -0.037 0.000 0.806 210 L CB -1.529 40.419 42.059 -0.186 0.000 1.610 210 L HN 0.261 nan 8.230 nan 0.000 0.867 211 P HA 0.173 nan 4.420 nan 0.000 0.276 211 P C -0.170 177.327 177.300 0.329 0.000 1.252 211 P CA -0.353 62.853 63.100 0.176 0.000 0.802 211 P CB 0.710 32.519 31.700 0.182 0.000 1.035 212 D N 0.346 120.881 120.400 0.226 0.000 2.423 212 D HA 0.164 4.799 4.640 -0.009 0.000 0.238 212 D C 0.388 176.877 176.300 0.314 0.000 1.142 212 D CA 0.369 54.545 54.000 0.294 0.000 0.884 212 D CB 0.279 41.174 40.800 0.157 0.000 1.199 212 D HN 0.228 nan 8.370 nan 0.000 0.438 213 L N 2.453 123.867 121.223 0.318 0.000 2.360 213 L HA 0.372 4.707 4.340 -0.009 0.000 0.271 213 L C -1.768 175.168 176.870 0.110 0.000 1.057 213 L CA -1.760 53.178 54.840 0.164 0.000 0.803 213 L CB 0.856 42.937 42.059 0.037 0.000 1.207 213 L HN 0.164 nan 8.230 nan 0.000 0.445 220 K N 1.746 122.079 120.400 -0.111 0.000 1.978 220 K HA 0.160 4.475 4.320 -0.009 0.000 0.214 220 K C 0.191 176.454 176.600 -0.562 0.000 1.049 220 K CA 2.347 58.444 56.287 -0.317 0.000 0.939 220 K CB -0.711 31.664 32.500 -0.208 0.000 0.721 220 K HN 0.701 nan 8.250 nan 0.000 0.441 221 Y N -1.407 118.932 120.300 0.065 0.000 2.492 221 Y HA 0.433 4.981 4.550 -0.003 0.000 0.346 221 Y C -0.268 175.679 175.900 0.078 0.000 0.997 221 Y CA -1.557 56.596 58.100 0.088 0.000 1.025 221 Y CB 2.558 41.073 38.460 0.092 0.000 1.263 221 Y HN 0.176 nan 8.280 nan 0.000 0.454 222 V N 0.353 120.414 119.914 0.245 0.000 2.427 222 V HA 0.633 4.748 4.120 -0.009 0.000 0.286 222 V C -2.864 173.293 176.094 0.104 0.000 1.034 222 V CA -3.189 59.197 62.300 0.143 0.000 0.893 222 V CB 1.263 33.148 31.823 0.104 0.000 0.982 222 V HN 0.491 nan 8.190 nan 0.000 0.452 223 P HA 0.046 nan 4.420 nan 0.000 0.260 223 P C 0.694 177.993 177.300 -0.003 0.000 1.172 223 P CA 0.662 63.820 63.100 0.097 0.000 0.760 223 P CB 0.537 32.331 31.700 0.157 0.000 0.773 224 S N 1.533 117.148 115.700 -0.142 0.000 2.597 224 S HA 0.097 4.561 4.470 -0.009 0.000 0.224 224 S C 1.289 175.414 174.600 -0.793 0.000 0.955 224 S CA -0.198 57.722 58.200 -0.468 0.000 0.933 224 S CB -0.982 61.927 63.200 -0.485 0.000 0.788 224 S HN 0.195 nan 8.310 nan 0.000 0.488 225 F N 2.360 121.984 119.950 -0.544 0.000 2.236 225 F HA -0.078 4.445 4.527 -0.006 0.000 0.302 225 F C 2.578 178.035 175.800 -0.572 0.000 1.073 225 F CA 1.011 58.625 58.000 -0.642 0.000 1.336 225 F CB -0.613 38.226 39.000 -0.269 0.000 1.040 225 F HN 0.433 nan 8.300 nan 0.000 0.507 226 A N -0.350 122.299 122.820 -0.284 0.000 2.209 226 A HA 0.196 4.510 4.320 -0.009 0.000 0.212 226 A C 2.337 179.750 177.584 -0.284 0.000 1.158 226 A CA 1.265 53.174 52.037 -0.213 0.000 0.742 226 A CB -1.075 17.849 19.000 -0.126 0.000 0.790 226 A HN 0.390 nan 8.150 nan 0.000 0.472 227 G N -1.706 106.740 108.800 -0.590 0.000 2.939 227 G HA2 0.205 4.160 3.960 -0.009 0.000 0.216 227 G HA3 0.205 4.160 3.960 -0.009 0.000 0.216 227 G C 0.881 175.629 174.900 -0.253 0.000 1.125 227 G CA 0.725 45.500 45.100 -0.543 0.000 0.766 227 G HN 0.808 nan 8.290 nan 0.000 0.541 228 H N -2.526 116.402 119.070 -0.235 0.000 3.650 228 H HA 0.330 4.883 4.556 -0.005 0.000 0.260 228 H C -0.007 175.343 175.328 0.037 0.000 1.194 228 H CA -0.506 55.533 56.048 -0.014 0.000 1.135 228 H CB -0.138 29.628 29.762 0.007 0.000 1.612 228 H HN 0.230 nan 8.280 nan 0.000 0.703 229 M N 2.212 121.716 119.600 -0.160 0.000 2.205 229 M HA 0.241 4.716 4.480 -0.009 0.000 0.344 229 M C -0.526 175.788 176.300 0.023 0.000 1.085 229 M CA 0.041 55.316 55.300 -0.040 0.000 1.001 229 M CB 0.772 33.394 32.600 0.037 0.000 1.626 229 M HN 0.294 nan 8.290 nan 0.000 0.442 230 N N 2.499 121.247 118.700 0.081 0.000 2.707 230 N HA -0.188 4.546 4.740 -0.009 0.000 0.253 230 N C -0.955 174.609 175.510 0.089 0.000 0.998 230 N CA 0.177 53.327 53.050 0.166 0.000 0.751 230 N CB -0.518 38.106 38.487 0.227 0.000 0.920 230 N HN 0.630 nan 8.380 nan 0.000 0.539 231 Q N -0.017 119.822 119.800 0.064 0.000 2.340 231 Q HA 0.258 4.592 4.340 -0.009 0.000 0.249 231 Q C -2.116 173.890 176.000 0.009 0.000 0.957 231 Q CA -1.483 54.346 55.803 0.043 0.000 0.882 231 Q CB 0.267 29.048 28.738 0.071 0.000 1.235 231 Q HN 0.140 nan 8.270 nan 0.000 0.439 232 P HA 0.014 nan 4.420 nan 0.000 0.262 232 P C 0.598 177.853 177.300 -0.074 0.000 1.182 232 P CA 1.052 64.130 63.100 -0.036 0.000 0.761 232 P CB 0.389 32.078 31.700 -0.018 0.000 0.795 233 G N 2.906 111.622 108.800 -0.139 0.000 2.259 233 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.217 233 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.217 233 G C 0.973 175.647 174.900 -0.377 0.000 1.001 233 G CA 0.150 45.103 45.100 -0.246 0.000 0.627 233 G HN 0.547 nan 8.290 nan 0.000 0.501 234 I N 1.093 121.518 120.570 -0.242 0.000 2.194 234 I HA -0.207 3.958 4.170 -0.009 0.000 0.246 234 I C 2.780 178.728 176.117 -0.281 0.000 1.093 234 I CA 2.080 63.254 61.300 -0.210 0.000 1.355 234 I CB -0.112 37.827 38.000 -0.102 0.000 1.046 234 I HN 0.276 nan 8.210 nan 0.000 0.413 235 M N 0.500 119.913 119.600 -0.311 0.000 2.267 235 M HA -0.222 4.253 4.480 -0.009 0.000 0.263 235 M C 2.047 178.206 176.300 -0.236 0.000 1.063 235 M CA 1.813 56.918 55.300 -0.325 0.000 1.090 235 M CB -1.326 31.087 32.600 -0.311 0.000 1.392 235 M HN 0.471 nan 8.290 nan 0.000 0.422 236 E N -0.207 119.841 120.200 -0.255 0.000 2.051 236 E HA -0.219 4.126 4.350 -0.009 0.000 0.192 236 E C 1.786 178.351 176.600 -0.058 0.000 0.991 236 E CA 1.475 57.758 56.400 -0.195 0.000 0.799 236 E CB -0.719 28.813 29.700 -0.279 0.000 0.748 236 E HN 0.413 nan 8.360 nan 0.000 0.449 237 Y N 1.314 121.608 120.300 -0.009 0.000 2.163 237 Y HA -0.031 4.515 4.550 -0.007 0.000 0.288 237 Y C 2.408 178.327 175.900 0.032 0.000 1.136 237 Y CA 0.716 58.869 58.100 0.088 0.000 1.147 237 Y CB -0.624 37.883 38.460 0.078 0.000 0.987 237 Y HN -0.016 nan 8.280 nan 0.000 0.509 238 L N -0.341 120.897 121.223 0.024 0.000 2.083 238 L HA -0.197 4.138 4.340 -0.009 0.000 0.209 238 L C 2.656 179.484 176.870 -0.071 0.000 1.083 238 L CA 1.479 56.272 54.840 -0.077 0.000 0.752 238 L CB -0.477 41.404 42.059 -0.297 0.000 0.899 238 L HN 0.140 nan 8.230 nan 0.000 0.433 239 R N 0.365 120.811 120.500 -0.090 0.000 2.090 239 R HA -0.177 4.157 4.340 -0.009 0.000 0.228 239 R C 2.225 178.488 176.300 -0.063 0.000 1.110 239 R CA 1.346 57.396 56.100 -0.083 0.000 0.973 239 R CB -0.012 30.234 30.300 -0.091 0.000 0.869 239 R HN 0.353 nan 8.270 nan 0.000 0.440 240 E N 0.281 120.469 120.200 -0.019 0.000 2.072 240 E HA -0.203 4.141 4.350 -0.009 0.000 0.191 240 E C 1.951 178.381 176.600 -0.283 0.000 0.985 240 E CA 0.911 57.268 56.400 -0.073 0.000 0.801 240 E CB -0.018 29.735 29.700 0.087 0.000 0.750 240 E HN 0.223 nan 8.360 nan 0.000 0.452 241 L N 1.919 123.071 121.223 -0.118 0.000 2.012 241 L HA -0.225 4.109 4.340 -0.009 0.000 0.210 241 L C 2.330 178.926 176.870 -0.456 0.000 1.073 241 L CA 2.138 56.836 54.840 -0.236 0.000 0.748 241 L CB -0.576 41.550 42.059 0.112 0.000 0.891 241 L HN 0.010 nan 8.230 nan 0.000 0.431 242 K N -0.975 119.300 120.400 -0.208 0.000 2.026 242 K HA -0.191 4.123 4.320 -0.009 0.000 0.208 242 K C 1.914 178.462 176.600 -0.087 0.000 1.048 242 K CA 1.635 57.889 56.287 -0.056 0.000 0.929 242 K CB -0.094 32.467 32.500 0.101 0.000 0.713 242 K HN 0.370 nan 8.250 nan 0.000 0.439 243 E N 0.548 120.672 120.200 -0.126 0.000 2.106 243 E HA -0.161 4.184 4.350 -0.009 0.000 0.192 243 E C 2.111 178.620 176.600 -0.151 0.000 0.984 243 E CA 0.958 57.296 56.400 -0.104 0.000 0.806 243 E CB -0.049 29.595 29.700 -0.094 0.000 0.750 243 E HN 0.412 nan 8.360 nan 0.000 0.458 244 Q N -0.139 119.473 119.800 -0.314 0.000 2.311 244 Q HA -0.023 4.312 4.340 -0.009 0.000 0.203 244 Q C 1.821 177.711 176.000 -0.184 0.000 0.954 244 Q CA 1.491 57.094 55.803 -0.333 0.000 0.885 244 Q CB 0.279 28.595 28.738 -0.703 0.000 0.963 244 Q HN 0.484 nan 8.270 nan 0.000 0.471 245 T N -3.348 111.077 114.554 -0.215 0.000 3.409 245 T HA 0.061 4.406 4.350 -0.009 0.000 0.188 245 T C 1.540 176.388 174.700 0.247 0.000 0.929 245 T CA 0.015 62.106 62.100 -0.015 0.000 1.184 245 T CB -0.805 67.923 68.868 -0.233 0.000 1.570 245 T HN -0.063 nan 8.240 nan 0.000 0.367 246 F N 3.141 123.256 119.950 0.276 0.000 2.085 246 F HA 0.058 4.579 4.527 -0.010 0.000 0.299 246 F C 3.085 179.048 175.800 0.272 0.000 1.096 246 F CA 0.926 59.106 58.000 0.300 0.000 1.227 246 F CB -1.585 37.545 39.000 0.217 0.000 0.983 246 F HN 0.453 nan 8.300 nan 0.000 0.482 247 A N -0.001 123.014 122.820 0.325 0.000 2.131 247 A HA -0.160 4.154 4.320 -0.009 0.000 0.220 247 A C 2.139 179.805 177.584 0.137 0.000 1.158 247 A CA 1.215 53.370 52.037 0.195 0.000 0.665 247 A CB -0.750 18.311 19.000 0.103 0.000 0.795 247 A HN 0.439 nan 8.150 nan 0.000 0.460 248 R N -2.106 118.465 120.500 0.117 0.000 2.310 248 R HA 0.215 4.550 4.340 -0.009 0.000 0.202 248 R C -0.873 175.195 176.300 -0.386 0.000 0.933 248 R CA 0.191 56.193 56.100 -0.163 0.000 1.054 248 R CB 0.030 30.141 30.300 -0.315 0.000 0.985 248 R HN 0.607 nan 8.270 nan 0.000 0.489 249 Y N -1.566 118.839 120.300 0.174 0.000 2.615 249 Y HA 0.166 4.711 4.550 -0.008 0.000 0.341 249 Y C -0.423 175.605 175.900 0.213 0.000 1.089 249 Y CA -1.856 56.354 58.100 0.182 0.000 1.049 249 Y CB 1.099 39.687 38.460 0.212 0.000 1.296 249 Y HN -0.226 nan 8.280 nan 0.000 0.470 250 D N 2.560 123.200 120.400 0.400 0.000 2.563 250 D HA 0.322 4.957 4.640 -0.009 0.000 0.222 250 D C -0.636 175.992 176.300 0.546 0.000 1.145 250 D CA 0.076 54.329 54.000 0.421 0.000 1.001 250 D CB -0.547 40.461 40.800 0.347 0.000 1.049 250 D HN 0.543 nan 8.370 nan 0.000 0.515 251 I N -1.722 119.141 120.570 0.489 0.000 3.457 251 I HA 0.639 4.804 4.170 -0.009 0.000 0.307 251 I C -0.668 175.544 176.117 0.159 0.000 1.138 251 I CA -1.446 60.137 61.300 0.472 0.000 0.974 251 I CB 1.927 40.091 38.000 0.273 0.000 1.324 251 I HN 0.059 nan 8.210 nan 0.000 0.485 252 M N 1.457 121.046 119.600 -0.019 0.000 2.457 252 M HA 0.719 5.194 4.480 -0.009 0.000 0.300 252 M C -1.173 174.922 176.300 -0.343 0.000 1.141 252 M CA -0.339 54.672 55.300 -0.482 0.000 0.901 252 M CB 2.111 34.362 32.600 -0.581 0.000 1.687 252 M HN 0.687 nan 8.290 nan 0.000 0.449 253 T N 0.116 114.390 114.554 -0.466 0.000 2.861 253 T HA 0.765 5.110 4.350 -0.009 0.000 0.287 253 T C -0.797 173.674 174.700 -0.382 0.000 1.003 253 T CA -0.767 61.105 62.100 -0.379 0.000 0.977 253 T CB 1.688 70.282 68.868 -0.455 0.000 0.996 253 T HN 0.601 nan 8.240 nan 0.000 0.448 254 V N 2.498 122.160 119.914 -0.420 0.000 2.409 254 V HA 0.815 4.930 4.120 -0.009 0.000 0.291 254 V C 0.785 176.466 176.094 -0.689 0.000 1.020 254 V CA -0.427 61.566 62.300 -0.512 0.000 0.848 254 V CB 1.275 32.786 31.823 -0.519 0.000 0.990 254 V HN 1.264 nan 8.190 nan 0.000 0.430 255 G N 3.552 111.882 108.800 -0.784 0.000 3.016 255 G HA2 0.824 4.779 3.960 -0.009 0.000 0.270 255 G HA3 0.824 4.779 3.960 -0.009 0.000 0.270 255 G C -0.934 173.739 174.900 -0.379 0.000 1.352 255 G CA -0.590 43.964 45.100 -0.911 0.000 1.060 255 G HN 0.760 nan 8.290 nan 0.000 0.538 256 E N -1.606 118.447 120.200 -0.245 0.000 2.272 256 E HA 0.563 4.908 4.350 -0.009 0.000 0.269 256 E C -0.682 175.798 176.600 -0.200 0.000 0.877 256 E CA -1.175 55.173 56.400 -0.087 0.000 0.755 256 E CB 2.150 31.985 29.700 0.225 0.000 1.192 256 E HN 0.533 nan 8.360 nan 0.000 0.422 257 A N 3.990 126.673 122.820 -0.228 0.000 3.074 257 A HA 0.125 4.439 4.320 -0.009 0.000 0.251 257 A C -0.430 177.110 177.584 -0.075 0.000 1.695 257 A CA -0.498 51.401 52.037 -0.230 0.000 1.343 257 A CB -1.158 17.704 19.000 -0.231 0.000 1.078 257 A HN 0.633 nan 8.150 nan 0.000 0.644 258 N N 0.897 119.553 118.700 -0.074 0.000 2.401 258 N HA 0.384 5.119 4.740 -0.009 0.000 0.255 258 N C 0.935 176.426 175.510 -0.032 0.000 1.110 258 N CA 0.388 53.452 53.050 0.022 0.000 0.949 258 N CB 0.639 39.170 38.487 0.074 0.000 1.110 258 N HN 0.643 nan 8.380 nan 0.000 0.490 259 G N 1.281 110.079 108.800 -0.003 0.000 2.221 259 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.265 259 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.265 259 G C -0.255 174.654 174.900 0.014 0.000 1.041 259 G CA -0.188 44.904 45.100 -0.013 0.000 0.807 259 G HN 0.444 nan 8.290 nan 0.000 0.502 260 V N 1.164 121.094 119.914 0.026 0.000 2.444 260 V HA 0.696 4.810 4.120 -0.009 0.000 0.294 260 V C 0.803 176.997 176.094 0.167 0.000 1.022 260 V CA -0.167 62.169 62.300 0.059 0.000 0.850 260 V CB 1.711 33.471 31.823 -0.105 0.000 0.992 260 V HN 0.717 nan 8.190 nan 0.000 0.426 261 T N 1.212 115.835 114.554 0.114 0.000 2.849 261 T HA 0.285 4.629 4.350 -0.009 0.000 0.284 261 T C 1.303 175.955 174.700 -0.080 0.000 1.004 261 T CA 0.108 62.234 62.100 0.044 0.000 1.021 261 T CB 1.720 70.578 68.868 -0.016 0.000 1.013 261 T HN 0.409 nan 8.240 nan 0.000 0.527 262 V N 0.934 120.562 119.914 -0.476 0.000 2.546 262 V HA -0.195 3.920 4.120 -0.009 0.000 0.254 262 V C 1.646 177.554 176.094 -0.310 0.000 1.076 262 V CA 2.475 64.266 62.300 -0.847 0.000 1.087 262 V CB -1.054 30.045 31.823 -1.206 0.000 0.674 262 V HN 0.910 nan 8.190 nan 0.000 0.470 263 D N -0.249 120.050 120.400 -0.169 0.000 2.162 263 D HA -0.082 4.553 4.640 -0.009 0.000 0.203 263 D C 2.159 178.471 176.300 0.020 0.000 0.967 263 D CA 1.410 55.371 54.000 -0.065 0.000 0.840 263 D CB -0.182 40.587 40.800 -0.052 0.000 0.972 263 D HN 0.641 nan 8.370 nan 0.000 0.482 264 E N 0.416 120.655 120.200 0.066 0.000 2.371 264 E HA 0.097 4.442 4.350 -0.009 0.000 0.194 264 E C 1.808 178.586 176.600 0.296 0.000 1.012 264 E CA 0.371 56.868 56.400 0.162 0.000 0.860 264 E CB 0.109 29.921 29.700 0.188 0.000 0.811 264 E HN 0.169 nan 8.360 nan 0.000 0.502 265 A N 1.531 124.499 122.820 0.248 0.000 2.067 265 A HA -0.212 4.102 4.320 -0.009 0.000 0.219 265 A C 2.008 179.786 177.584 0.323 0.000 1.158 265 A CA 1.131 53.374 52.037 0.343 0.000 0.661 265 A CB -0.311 18.920 19.000 0.384 0.000 0.801 265 A HN 0.228 nan 8.150 nan 0.000 0.452 266 E N -0.084 120.239 120.200 0.205 0.000 2.150 266 E HA -0.215 4.130 4.350 -0.009 0.000 0.193 266 E C 1.926 178.606 176.600 0.134 0.000 0.985 266 E CA 1.085 57.577 56.400 0.153 0.000 0.814 266 E CB -0.120 29.634 29.700 0.091 0.000 0.752 266 E HN 0.782 nan 8.360 nan 0.000 0.466 267 Q N -1.069 118.807 119.800 0.127 0.000 2.297 267 Q HA -0.142 4.193 4.340 -0.009 0.000 0.204 267 Q C 1.353 177.292 176.000 -0.102 0.000 0.962 267 Q CA 1.147 56.940 55.803 -0.017 0.000 0.879 267 Q CB 0.012 28.692 28.738 -0.096 0.000 0.947 267 Q HN 0.439 nan 8.270 nan 0.000 0.462 268 W N -0.880 120.411 121.300 -0.015 0.000 2.525 268 W HA 0.052 4.705 4.660 -0.010 0.000 0.288 268 W C 1.816 178.312 176.519 -0.038 0.000 1.200 268 W CA 0.169 57.471 57.345 -0.073 0.000 1.349 268 W CB 0.120 29.630 29.460 0.082 0.000 1.102 268 W HN -0.116 nan 8.180 nan 0.000 0.558 269 V N 0.242 120.342 119.914 0.310 0.000 3.380 269 V HA 0.437 4.552 4.120 -0.009 0.000 0.307 269 V C 0.980 177.183 176.094 0.181 0.000 1.434 269 V CA 0.006 62.450 62.300 0.239 0.000 1.075 269 V CB -0.845 31.143 31.823 0.275 0.000 0.954 269 V HN -0.031 nan 8.190 nan 0.000 0.444 270 G N 0.166 109.051 108.800 0.142 0.000 2.474 270 G HA2 -0.019 3.936 3.960 -0.009 0.000 0.233 270 G HA3 -0.019 3.936 3.960 -0.009 0.000 0.233 270 G C 0.553 175.521 174.900 0.114 0.000 1.278 270 G CA 0.588 45.759 45.100 0.118 0.000 0.861 270 G HN 0.554 nan 8.290 nan 0.000 0.567 271 E N 0.803 121.080 120.200 0.129 0.000 2.072 271 E HA -0.111 4.233 4.350 -0.009 0.000 0.191 271 E C 2.063 178.718 176.600 0.091 0.000 0.985 271 E CA 1.305 57.785 56.400 0.134 0.000 0.801 271 E CB 0.105 29.896 29.700 0.152 0.000 0.750 271 E HN 0.779 nan 8.360 nan 0.000 0.452 272 E N 0.105 120.344 120.200 0.065 0.000 2.008 272 E HA -0.066 4.279 4.350 -0.009 0.000 0.191 272 E C 0.094 176.711 176.600 0.029 0.000 0.986 272 E CA 0.711 57.137 56.400 0.044 0.000 0.807 272 E CB 0.079 29.797 29.700 0.031 0.000 0.766 272 E HN 0.101 nan 8.360 nan 0.000 0.450 273 N N 0.190 118.898 118.700 0.014 0.000 2.800 273 N HA 0.359 5.094 4.740 -0.009 0.000 0.240 273 N C -1.093 174.400 175.510 -0.029 0.000 1.096 273 N CA -0.051 52.990 53.050 -0.014 0.000 0.877 273 N CB 1.841 40.310 38.487 -0.029 0.000 1.138 273 N HN 0.113 nan 8.380 nan 0.000 0.509 274 G N -0.592 108.191 108.800 -0.028 0.000 2.740 274 G HA2 0.345 4.300 3.960 -0.009 0.000 0.296 274 G HA3 0.345 4.300 3.960 -0.009 0.000 0.296 274 G C 0.564 175.407 174.900 -0.095 0.000 1.439 274 G CA -0.563 44.511 45.100 -0.045 0.000 1.066 274 G HN 0.178 nan 8.290 nan 0.000 0.527 275 V N 1.368 121.129 119.914 -0.256 0.000 2.515 275 V HA 0.081 4.196 4.120 -0.009 0.000 0.250 275 V C 0.483 176.425 176.094 -0.254 0.000 1.058 275 V CA 1.284 63.372 62.300 -0.353 0.000 1.064 275 V CB -0.853 30.543 31.823 -0.712 0.000 0.675 275 V HN 0.508 nan 8.190 nan 0.000 0.461 276 F N -0.761 119.211 119.950 0.037 0.000 2.556 276 F HA 0.519 5.041 4.527 -0.009 0.000 0.327 276 F C 1.092 176.790 175.800 -0.170 0.000 1.059 276 F CA -1.478 56.469 58.000 -0.090 0.000 0.953 276 F CB 0.518 39.494 39.000 -0.040 0.000 1.227 276 F HN -0.291 nan 8.300 nan 0.000 0.478 277 N N 0.808 119.392 118.700 -0.194 0.000 2.290 277 N HA 0.035 4.769 4.740 -0.009 0.000 0.179 277 N C 0.048 175.390 175.510 -0.279 0.000 1.016 277 N CA 1.087 53.782 53.050 -0.592 0.000 0.871 277 N CB 0.213 37.739 38.487 -1.602 0.000 0.987 277 N HN 0.676 nan 8.380 nan 0.000 0.431 278 M N -1.326 118.175 119.600 -0.165 0.000 2.664 278 M HA 0.566 5.041 4.480 -0.009 0.000 0.279 278 M C -1.633 174.581 176.300 -0.143 0.000 1.275 278 M CA -0.797 54.505 55.300 0.004 0.000 0.829 278 M CB 3.165 35.841 32.600 0.127 0.000 1.727 278 M HN -0.206 nan 8.290 nan 0.000 0.459 279 I N 0.937 121.382 120.570 -0.209 0.000 2.827 279 I HA 0.584 4.749 4.170 -0.009 0.000 0.298 279 I C -1.858 173.954 176.117 -0.509 0.000 1.235 279 I CA -0.740 60.362 61.300 -0.329 0.000 1.021 279 I CB 2.432 40.362 38.000 -0.117 0.000 1.259 279 I HN 0.801 nan 8.210 nan 0.000 0.427 280 F N 4.133 123.797 119.950 -0.477 0.000 2.377 280 F HA 0.491 5.013 4.527 -0.009 0.000 0.328 280 F C -0.127 175.124 175.800 -0.915 0.000 1.094 280 F CA -0.295 57.317 58.000 -0.647 0.000 1.093 280 F CB 1.520 40.013 39.000 -0.845 0.000 1.214 280 F HN 0.410 nan 8.300 nan 0.000 0.518 281 Q N 0.704 120.028 119.800 -0.795 0.000 2.397 281 Q HA 0.499 4.834 4.340 -0.009 0.000 0.275 281 Q C -1.490 174.038 176.000 -0.786 0.000 1.090 281 Q CA -0.576 54.654 55.803 -0.955 0.000 0.809 281 Q CB 1.314 29.107 28.738 -1.574 0.000 1.362 281 Q HN 0.574 nan 8.270 nan 0.000 0.431 282 F N 0.135 120.063 119.950 -0.036 0.000 2.735 282 F HA 0.352 4.875 4.527 -0.007 0.000 0.308 282 F C 0.743 176.505 175.800 -0.064 0.000 1.112 282 F CA -0.393 57.581 58.000 -0.044 0.000 1.235 282 F CB 0.765 39.738 39.000 -0.045 0.000 1.027 282 F HN 0.655 nan 8.300 nan 0.000 0.528 283 E N -0.101 120.187 120.200 0.147 0.000 2.338 283 E HA -0.204 4.141 4.350 -0.009 0.000 0.197 283 E C 1.320 178.032 176.600 0.187 0.000 1.007 283 E CA 1.414 57.921 56.400 0.178 0.000 0.849 283 E CB -0.306 29.544 29.700 0.251 0.000 0.774 283 E HN 0.741 nan 8.360 nan 0.000 0.506 284 H N -0.854 118.276 119.070 0.101 0.000 2.563 284 H HA 0.190 4.741 4.556 -0.008 0.000 0.264 284 H C 0.638 176.138 175.328 0.287 0.000 0.957 284 H CA -0.331 55.819 56.048 0.170 0.000 1.173 284 H CB -0.144 29.651 29.762 0.056 0.000 1.420 284 H HN -0.072 nan 8.280 nan 0.000 0.551 285 L N 2.173 123.285 121.223 -0.185 0.000 2.513 285 L HA 0.205 4.540 4.340 -0.009 0.000 0.272 285 L C 0.659 177.508 176.870 -0.034 0.000 1.187 285 L CA 0.740 55.534 54.840 -0.077 0.000 0.895 285 L CB 0.271 42.283 42.059 -0.078 0.000 1.147 285 L HN 0.783 nan 8.230 nan 0.000 0.483 286 G N 4.734 113.467 108.800 -0.112 0.000 3.316 286 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.445 286 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.445 286 G C -0.882 173.866 174.900 -0.254 0.000 1.002 286 G CA -0.840 44.129 45.100 -0.218 0.000 0.818 286 G HN 0.541 nan 8.290 nan 0.000 0.404 287 L N 1.485 122.429 121.223 -0.466 0.000 2.492 287 L HA 0.532 4.866 4.340 -0.009 0.000 0.258 287 L C 1.207 177.911 176.870 -0.277 0.000 1.028 287 L CA -0.925 53.709 54.840 -0.344 0.000 0.900 287 L CB 0.546 42.428 42.059 -0.294 0.000 1.191 287 L HN 0.941 nan 8.230 nan 0.000 0.459 288 W N 2.072 123.277 121.300 -0.159 0.000 2.209 288 W HA 0.266 4.920 4.660 -0.009 0.000 0.344 288 W C 0.228 176.710 176.519 -0.062 0.000 1.285 288 W CA -0.444 56.838 57.345 -0.104 0.000 1.267 288 W CB -0.127 29.291 29.460 -0.071 0.000 1.167 288 W HN 0.575 nan 8.180 nan 0.000 0.574 289 E N 1.870 122.048 120.200 -0.036 0.000 2.313 289 E HA 0.460 4.805 4.350 -0.009 0.000 0.272 289 E C 0.083 176.687 176.600 0.007 0.000 1.038 289 E CA -0.470 55.931 56.400 0.002 0.000 0.863 289 E CB 1.190 30.906 29.700 0.027 0.000 1.060 289 E HN 0.598 nan 8.360 nan 0.000 0.402 290 R N 0.968 121.479 120.500 0.018 0.000 2.562 290 R HA 0.272 4.607 4.340 -0.009 0.000 0.217 290 R C 1.623 177.933 176.300 0.017 0.000 1.234 290 R CA -0.243 55.865 56.100 0.014 0.000 1.027 290 R CB 0.103 30.412 30.300 0.016 0.000 1.525 290 R HN 0.400 nan 8.270 nan 0.000 0.527 291 R N -0.247 120.261 120.500 0.014 0.000 2.075 291 R HA 0.197 4.532 4.340 -0.009 0.000 0.232 291 R C 0.256 176.568 176.300 0.020 0.000 1.126 291 R CA 1.403 57.512 56.100 0.014 0.000 0.963 291 R CB -0.074 30.231 30.300 0.009 0.000 0.858 291 R HN 0.493 nan 8.270 nan 0.000 0.435 296 I N -1.197 119.447 120.570 0.123 0.000 3.110 296 I HA 0.666 4.831 4.170 -0.009 0.000 0.314 296 I C -0.155 176.041 176.117 0.130 0.000 1.020 296 I CA -0.354 61.024 61.300 0.129 0.000 1.169 296 I CB 0.653 38.789 38.000 0.227 0.000 1.437 296 I HN 0.069 nan 8.210 nan 0.000 0.595 297 D N 3.104 123.582 120.400 0.129 0.000 2.483 297 D HA 0.178 4.813 4.640 -0.009 0.000 0.220 297 D C 0.913 177.311 176.300 0.163 0.000 1.173 297 D CA -0.268 53.801 54.000 0.115 0.000 0.964 297 D CB 0.964 41.816 40.800 0.087 0.000 1.046 297 D HN 0.461 nan 8.370 nan 0.000 0.517 298 V N 4.815 124.823 119.914 0.156 0.000 2.427 298 V HA -0.209 3.905 4.120 -0.009 0.000 0.248 298 V C 2.534 178.682 176.094 0.090 0.000 1.051 298 V CA 1.427 63.829 62.300 0.171 0.000 1.048 298 V CB -0.383 31.539 31.823 0.165 0.000 0.666 298 V HN 0.507 nan 8.190 nan 0.000 0.456 299 R N -0.084 120.449 120.500 0.055 0.000 2.081 299 R HA -0.175 4.160 4.340 -0.009 0.000 0.235 299 R C 2.530 178.845 176.300 0.025 0.000 1.131 299 R CA 1.722 57.827 56.100 0.010 0.000 0.960 299 R CB -0.407 29.898 30.300 0.008 0.000 0.856 299 R HN 0.425 nan 8.270 nan 0.000 0.436 300 R N 0.842 121.382 120.500 0.068 0.000 2.115 300 R HA -0.115 4.220 4.340 -0.009 0.000 0.230 300 R C 2.145 178.519 176.300 0.125 0.000 1.111 300 R CA 0.892 57.044 56.100 0.086 0.000 0.976 300 R CB -0.125 30.232 30.300 0.094 0.000 0.870 300 R HN 0.118 nan 8.270 nan 0.000 0.445 301 L N 1.272 122.594 121.223 0.166 0.000 2.072 301 L HA -0.083 4.252 4.340 -0.009 0.000 0.205 301 L C 1.731 178.694 176.870 0.156 0.000 1.079 301 L CA 1.810 56.782 54.840 0.220 0.000 0.752 301 L CB -0.255 41.986 42.059 0.303 0.000 0.906 301 L HN 0.022 nan 8.230 nan 0.000 0.436 302 K N -0.716 119.677 120.400 -0.012 0.000 2.063 302 K HA -0.175 4.139 4.320 -0.009 0.000 0.208 302 K C 2.184 178.766 176.600 -0.029 0.000 1.048 302 K CA 1.757 57.900 56.287 -0.241 0.000 0.928 302 K CB -0.199 32.016 32.500 -0.476 0.000 0.713 302 K HN 0.355 nan 8.250 nan 0.000 0.442 303 R N 0.159 120.663 120.500 0.006 0.000 2.062 303 R HA -0.069 4.266 4.340 -0.009 0.000 0.231 303 R C 2.505 178.844 176.300 0.065 0.000 1.136 303 R CA 1.765 57.884 56.100 0.031 0.000 0.948 303 R CB -0.669 29.647 30.300 0.027 0.000 0.845 303 R HN 0.180 nan 8.270 nan 0.000 0.430 304 T N 2.083 116.701 114.554 0.106 0.000 2.652 304 T HA -0.126 4.219 4.350 -0.009 0.000 0.267 304 T C 1.955 176.771 174.700 0.194 0.000 1.039 304 T CA 1.289 63.489 62.100 0.168 0.000 1.153 304 T CB -0.252 68.741 68.868 0.208 0.000 0.863 304 T HN 0.125 nan 8.240 nan 0.000 0.428 305 L N 0.618 121.907 121.223 0.110 0.000 2.141 305 L HA -0.084 4.251 4.340 -0.009 0.000 0.209 305 L C 2.886 179.729 176.870 -0.044 0.000 1.094 305 L CA 1.115 55.962 54.840 0.011 0.000 0.763 305 L CB -1.045 40.988 42.059 -0.044 0.000 0.908 305 L HN 0.306 nan 8.230 nan 0.000 0.437 306 T N 0.093 114.661 114.554 0.023 0.000 2.821 306 T HA -0.152 4.193 4.350 -0.009 0.000 0.267 306 T C 1.810 176.485 174.700 -0.042 0.000 1.046 306 T CA 1.470 63.575 62.100 0.008 0.000 1.139 306 T CB -0.097 68.882 68.868 0.185 0.000 0.871 306 T HN 0.465 nan 8.240 nan 0.000 0.454 307 K N 0.083 120.456 120.400 -0.046 0.000 2.097 307 K HA -0.127 4.187 4.320 -0.009 0.000 0.206 307 K C 1.881 178.307 176.600 -0.289 0.000 1.049 307 K CA 1.294 57.478 56.287 -0.173 0.000 0.933 307 K CB -0.574 31.781 32.500 -0.243 0.000 0.717 307 K HN 0.370 nan 8.250 nan 0.000 0.442 308 W N 2.007 123.225 121.300 -0.137 0.000 2.418 308 W HA -0.013 4.643 4.660 -0.008 0.000 0.292 308 W C 2.608 178.990 176.519 -0.228 0.000 1.213 308 W CA 0.557 57.802 57.345 -0.167 0.000 1.283 308 W CB -0.078 29.272 29.460 -0.182 0.000 1.119 308 W HN 0.086 nan 8.180 nan 0.000 0.542 309 Q N 0.671 120.380 119.800 -0.152 0.000 1.993 309 Q HA -0.159 4.176 4.340 -0.009 0.000 0.202 309 Q C 2.059 177.973 176.000 -0.144 0.000 0.984 309 Q CA 1.295 56.899 55.803 -0.331 0.000 0.837 309 Q CB -0.657 27.518 28.738 -0.939 0.000 0.902 309 Q HN 0.213 nan 8.270 nan 0.000 0.423 310 K N -0.134 120.219 120.400 -0.079 0.000 2.103 310 K HA 0.000 4.315 4.320 -0.009 0.000 0.204 310 K C 2.121 178.694 176.600 -0.046 0.000 1.052 310 K CA 1.087 57.368 56.287 -0.009 0.000 0.945 310 K CB -0.758 31.757 32.500 0.026 0.000 0.722 310 K HN 0.320 nan 8.250 nan 0.000 0.443 311 G N 1.205 109.937 108.800 -0.113 0.000 2.432 311 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.219 311 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.219 311 G C 1.394 176.248 174.900 -0.078 0.000 1.135 311 G CA 0.418 45.425 45.100 -0.156 0.000 0.767 311 G HN 0.208 nan 8.290 nan 0.000 0.550 312 L N 0.103 121.314 121.223 -0.020 0.000 2.640 312 L HA 0.256 4.591 4.340 -0.009 0.000 0.230 312 L C 0.929 177.839 176.870 0.067 0.000 1.123 312 L CA -0.280 54.594 54.840 0.056 0.000 0.900 312 L CB 0.236 42.369 42.059 0.123 0.000 1.146 312 L HN 0.228 nan 8.230 nan 0.000 0.484 313 E N 1.808 122.030 120.200 0.036 0.000 2.493 313 E HA -0.116 4.229 4.350 -0.009 0.000 0.255 313 E C 0.066 176.724 176.600 0.096 0.000 0.999 313 E CA 0.296 56.735 56.400 0.065 0.000 0.934 313 E CB -0.008 29.723 29.700 0.052 0.000 0.940 313 E HN 0.346 nan 8.360 nan 0.000 0.473 314 N N 2.985 121.771 118.700 0.144 0.000 2.778 314 N HA -0.257 4.477 4.740 -0.009 0.000 0.249 314 N C 0.239 175.823 175.510 0.123 0.000 1.069 314 N CA 1.065 54.196 53.050 0.135 0.000 0.831 314 N CB -0.400 38.144 38.487 0.095 0.000 1.142 314 N HN 0.578 nan 8.380 nan 0.000 0.573 315 R N -0.887 119.695 120.500 0.137 0.000 2.517 315 R HA 0.343 4.678 4.340 -0.009 0.000 0.265 315 R C 0.910 177.311 176.300 0.168 0.000 0.921 315 R CA 0.504 56.679 56.100 0.124 0.000 1.054 315 R CB 1.413 31.764 30.300 0.086 0.000 1.340 315 R HN 0.198 nan 8.270 nan 0.000 0.551 316 G N -0.222 108.715 108.800 0.229 0.000 2.435 316 G HA2 0.219 4.174 3.960 -0.009 0.000 0.296 316 G HA3 0.219 4.174 3.960 -0.009 0.000 0.296 316 G C -2.179 172.983 174.900 0.437 0.000 1.240 316 G CA -0.549 44.727 45.100 0.294 0.000 0.872 316 G HN 0.054 nan 8.290 nan 0.000 0.480 317 W N 1.350 122.736 121.300 0.144 0.000 3.259 317 W HA 0.439 5.093 4.660 -0.010 0.000 0.331 317 W C -1.408 175.145 176.519 0.056 0.000 1.144 317 W CA -0.636 56.787 57.345 0.131 0.000 1.227 317 W CB 1.952 31.573 29.460 0.267 0.000 1.371 317 W HN 0.452 nan 8.180 nan 0.000 0.491 318 N N 2.955 121.382 118.700 -0.455 0.000 2.499 318 N HA 0.410 5.145 4.740 -0.009 0.000 0.281 318 N C -0.402 174.921 175.510 -0.311 0.000 1.098 318 N CA 0.067 52.904 53.050 -0.355 0.000 0.979 318 N CB 1.938 40.190 38.487 -0.392 0.000 1.121 318 N HN 0.398 nan 8.380 nan 0.000 0.466 319 A N 3.359 126.011 122.820 -0.280 0.000 2.249 319 A HA 0.475 4.789 4.320 -0.009 0.000 0.314 319 A C 0.039 177.627 177.584 0.007 0.000 1.290 319 A CA -0.619 51.262 52.037 -0.259 0.000 0.893 319 A CB 0.084 18.361 19.000 -1.205 0.000 1.165 319 A HN 0.615 nan 8.150 nan 0.000 0.530 320 L N 3.349 124.729 121.223 0.262 0.000 2.312 320 L HA 0.784 5.119 4.340 -0.009 0.000 0.281 320 L C -0.280 177.002 176.870 0.687 0.000 1.070 320 L CA -0.347 54.699 54.840 0.342 0.000 0.805 320 L CB 0.658 42.832 42.059 0.192 0.000 1.174 320 L HN 0.834 nan 8.230 nan 0.000 0.434 321 F N 1.506 121.579 119.950 0.204 0.000 2.741 321 F HA 0.524 5.047 4.527 -0.008 0.000 0.311 321 F C -1.177 174.464 175.800 -0.265 0.000 1.149 321 F CA -0.924 57.074 58.000 -0.004 0.000 0.930 321 F CB 0.988 40.052 39.000 0.106 0.000 1.312 321 F HN 0.077 nan 8.300 nan 0.000 0.450 322 L N 0.548 121.501 121.223 -0.450 0.000 2.902 322 L HA 0.452 4.787 4.340 -0.009 0.000 0.254 322 L C -0.241 176.638 176.870 0.016 0.000 1.115 322 L CA 0.199 54.811 54.840 -0.381 0.000 0.947 322 L CB 0.210 41.952 42.059 -0.528 0.000 1.369 322 L HN 0.733 nan 8.230 nan 0.000 0.538 323 E N -0.072 120.230 120.200 0.169 0.000 2.416 323 E HA 0.610 4.954 4.350 -0.009 0.000 0.273 323 E C -1.197 175.350 176.600 -0.087 0.000 0.935 323 E CA -0.706 55.739 56.400 0.075 0.000 0.784 323 E CB 2.386 32.128 29.700 0.070 0.000 1.301 323 E HN 0.131 nan 8.360 nan 0.000 0.454 324 N N -1.170 117.206 118.700 -0.540 0.000 3.261 324 N HA -0.010 4.725 4.740 -0.009 0.000 0.248 324 N C 0.196 174.979 175.510 -1.212 0.000 1.498 324 N CA -0.620 51.877 53.050 -0.922 0.000 0.884 324 N CB 0.019 38.146 38.487 -0.600 0.000 1.428 324 N HN 0.587 nan 8.380 nan 0.000 0.517 325 H N -1.875 116.656 119.070 -0.899 0.000 2.545 325 H HA 0.112 4.662 4.556 -0.009 0.000 0.282 325 H C -0.711 174.395 175.328 -0.371 0.000 1.020 325 H CA 0.984 56.672 56.048 -0.600 0.000 1.243 325 H CB -0.081 29.424 29.762 -0.428 0.000 1.377 325 H HN 0.526 nan 8.280 nan 0.000 0.581 326 D N 0.653 120.620 120.400 -0.721 0.000 2.363 326 D HA 0.270 4.905 4.640 -0.009 0.000 0.214 326 D C 0.391 176.512 176.300 -0.299 0.000 1.093 326 D CA 0.004 53.747 54.000 -0.429 0.000 0.837 326 D CB 0.893 41.404 40.800 -0.483 0.000 0.948 326 D HN 0.312 nan 8.370 nan 0.000 0.507 327 L N 0.886 121.928 121.223 -0.302 0.000 2.323 327 L HA 0.464 4.799 4.340 -0.009 0.000 0.265 327 L C -2.280 174.511 176.870 -0.131 0.000 1.012 327 L CA -2.114 52.616 54.840 -0.184 0.000 0.820 327 L CB 2.591 44.568 42.059 -0.138 0.000 1.334 327 L HN -0.284 nan 8.230 nan 0.000 0.427 328 P HA 0.157 nan 4.420 nan 0.000 0.275 328 P C -1.051 176.244 177.300 -0.009 0.000 1.266 328 P CA -0.625 62.451 63.100 -0.040 0.000 0.793 328 P CB 0.545 32.224 31.700 -0.035 0.000 1.074 329 R N 0.307 120.820 120.500 0.023 0.000 2.543 329 R HA 0.097 4.432 4.340 -0.009 0.000 0.277 329 R C 1.818 178.192 176.300 0.123 0.000 1.074 329 R CA 0.161 56.304 56.100 0.072 0.000 1.076 329 R CB -0.119 30.228 30.300 0.079 0.000 0.993 329 R HN 0.605 nan 8.270 nan 0.000 0.459 330 S N 1.328 117.135 115.700 0.180 0.000 2.356 330 S HA -0.152 4.313 4.470 -0.009 0.000 0.223 330 S C 1.899 176.663 174.600 0.274 0.000 1.032 330 S CA 1.220 59.607 58.200 0.312 0.000 1.005 330 S CB -0.468 62.876 63.200 0.240 0.000 0.867 330 S HN 0.437 nan 8.310 nan 0.000 0.449 331 V N 1.983 122.008 119.914 0.186 0.000 2.490 331 V HA -0.113 4.002 4.120 -0.009 0.000 0.250 331 V C 2.209 178.391 176.094 0.147 0.000 1.061 331 V CA 2.331 64.718 62.300 0.145 0.000 1.064 331 V CB -0.811 31.084 31.823 0.119 0.000 0.670 331 V HN 0.640 nan 8.190 nan 0.000 0.461 332 S N -1.448 114.334 115.700 0.136 0.000 2.527 332 S HA -0.063 4.401 4.470 -0.009 0.000 0.222 332 S C 1.699 176.335 174.600 0.060 0.000 0.985 332 S CA 1.285 59.541 58.200 0.094 0.000 0.921 332 S CB 0.123 63.361 63.200 0.062 0.000 0.772 332 S HN 0.790 nan 8.310 nan 0.000 0.529 333 T N -0.905 113.682 114.554 0.054 0.000 3.138 333 T HA 0.107 4.451 4.350 -0.009 0.000 0.245 333 T C 0.818 175.458 174.700 -0.099 0.000 0.982 333 T CA -0.047 62.010 62.100 -0.072 0.000 1.134 333 T CB -0.233 68.533 68.868 -0.170 0.000 1.032 333 T HN 0.476 nan 8.240 nan 0.000 0.442 334 W N 1.751 123.088 121.300 0.063 0.000 2.640 334 W HA 0.444 5.098 4.660 -0.010 0.000 0.268 334 W C 1.688 178.280 176.519 0.122 0.000 1.263 334 W CA 0.159 57.560 57.345 0.093 0.000 1.344 334 W CB -0.155 29.358 29.460 0.088 0.000 1.093 334 W HN 0.387 nan 8.180 nan 0.000 0.603 335 G N -0.368 108.598 108.800 0.276 0.000 2.940 335 G HA2 0.199 4.154 3.960 -0.009 0.000 0.164 335 G HA3 0.199 4.154 3.960 -0.009 0.000 0.164 335 G C -0.963 173.969 174.900 0.054 0.000 1.326 335 G CA -0.471 44.675 45.100 0.077 0.000 1.020 335 G HN -0.113 nan 8.290 nan 0.000 0.586 336 N N 0.440 119.083 118.700 -0.095 0.000 2.576 336 N HA 0.144 4.879 4.740 -0.009 0.000 0.269 336 N C -0.397 175.176 175.510 0.103 0.000 1.058 336 N CA -0.424 52.668 53.050 0.070 0.000 0.860 336 N CB 1.783 40.395 38.487 0.208 0.000 1.249 336 N HN 0.412 nan 8.380 nan 0.000 0.525 337 D N 2.583 123.070 120.400 0.146 0.000 2.355 337 D HA -0.055 4.579 4.640 -0.009 0.000 0.218 337 D C 1.424 177.806 176.300 0.137 0.000 1.004 337 D CA 0.540 54.670 54.000 0.217 0.000 0.880 337 D CB 0.358 41.268 40.800 0.183 0.000 0.911 337 D HN 0.490 nan 8.370 nan 0.000 0.528 338 R N 0.762 121.321 120.500 0.099 0.000 2.074 338 R HA 0.091 4.425 4.340 -0.009 0.000 0.218 338 R C 0.728 177.031 176.300 0.006 0.000 1.137 338 R CA 0.901 57.028 56.100 0.045 0.000 0.998 338 R CB -0.741 29.586 30.300 0.044 0.000 0.895 338 R HN 0.084 nan 8.270 nan 0.000 0.442 339 D N -0.440 119.947 120.400 -0.021 0.000 2.431 339 D HA 0.074 4.709 4.640 -0.009 0.000 0.227 339 D C 0.251 176.246 176.300 -0.509 0.000 1.030 339 D CA 0.668 54.504 54.000 -0.274 0.000 0.897 339 D CB 0.331 40.917 40.800 -0.356 0.000 1.058 339 D HN 0.207 nan 8.370 nan 0.000 0.500 340 Y N -0.083 120.284 120.300 0.112 0.000 2.617 340 Y HA 0.152 4.696 4.550 -0.009 0.000 0.328 340 Y C 0.939 176.817 175.900 -0.036 0.000 0.946 340 Y CA -1.231 56.900 58.100 0.053 0.000 1.241 340 Y CB -0.226 38.293 38.460 0.099 0.000 1.226 340 Y HN -0.074 nan 8.280 nan 0.000 0.582 341 W N 1.747 123.028 121.300 -0.031 0.000 2.292 341 W HA -0.364 4.291 4.660 -0.009 0.000 0.330 341 W C 2.057 178.547 176.519 -0.047 0.000 1.264 341 W CA 3.365 60.683 57.345 -0.046 0.000 1.235 341 W CB -0.479 28.953 29.460 -0.046 0.000 1.164 341 W HN 0.185 nan 8.180 nan 0.000 0.461 342 A N -0.039 122.450 122.820 -0.553 0.000 1.930 342 A HA -0.174 4.141 4.320 -0.009 0.000 0.217 342 A C 1.704 178.992 177.584 -0.493 0.000 1.175 342 A CA 2.051 53.598 52.037 -0.816 0.000 0.627 342 A CB -0.862 17.822 19.000 -0.527 0.000 0.815 342 A HN 0.432 nan 8.150 nan 0.000 0.443 343 E N 0.654 120.691 120.200 -0.272 0.000 2.031 343 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 343 E C 2.451 178.927 176.600 -0.207 0.000 0.994 343 E CA 1.792 58.076 56.400 -0.193 0.000 0.800 343 E CB -0.493 29.253 29.700 0.077 0.000 0.752 343 E HN 0.756 nan 8.360 nan 0.000 0.447 344 S N 0.709 116.218 115.700 -0.317 0.000 2.382 344 S HA -0.112 4.353 4.470 -0.009 0.000 0.228 344 S C 2.239 176.693 174.600 -0.244 0.000 1.027 344 S CA 1.026 58.939 58.200 -0.478 0.000 0.991 344 S CB -0.516 62.114 63.200 -0.949 0.000 0.823 344 S HN 0.286 nan 8.310 nan 0.000 0.469 345 A N 2.587 125.230 122.820 -0.294 0.000 1.877 345 A HA -0.093 4.222 4.320 -0.009 0.000 0.216 345 A C 2.279 179.793 177.584 -0.117 0.000 1.186 345 A CA 1.698 53.623 52.037 -0.186 0.000 0.620 345 A CB -0.626 18.155 19.000 -0.365 0.000 0.822 345 A HN 0.623 nan 8.150 nan 0.000 0.443 346 K N -0.291 119.903 120.400 -0.344 0.000 2.057 346 K HA 0.005 4.320 4.320 -0.009 0.000 0.206 346 K C 2.353 178.683 176.600 -0.450 0.000 1.050 346 K CA 1.024 56.894 56.287 -0.695 0.000 0.935 346 K CB -0.352 31.315 32.500 -1.389 0.000 0.715 346 K HN 0.427 nan 8.250 nan 0.000 0.439 347 A N 1.832 124.508 122.820 -0.241 0.000 1.865 347 A HA -0.168 4.147 4.320 -0.009 0.000 0.217 347 A C 2.188 179.810 177.584 0.064 0.000 1.191 347 A CA 1.416 53.443 52.037 -0.015 0.000 0.623 347 A CB -0.849 18.238 19.000 0.145 0.000 0.826 347 A HN 0.163 nan 8.150 nan 0.000 0.444 348 L N -0.669 120.597 121.223 0.071 0.000 2.079 348 L HA -0.163 4.172 4.340 -0.009 0.000 0.210 348 L C 2.833 179.834 176.870 0.217 0.000 1.081 348 L CA 1.124 56.032 54.840 0.113 0.000 0.752 348 L CB -0.922 41.196 42.059 0.098 0.000 0.896 348 L HN 0.520 nan 8.230 nan 0.000 0.433 349 G N -0.378 108.531 108.800 0.181 0.000 2.421 349 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.216 349 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.216 349 G C 1.778 176.656 174.900 -0.037 0.000 1.171 349 G CA 0.822 45.968 45.100 0.077 0.000 0.775 349 G HN 0.467 nan 8.290 nan 0.000 0.543 350 A N 0.321 123.228 122.820 0.145 0.000 1.933 350 A HA 0.069 4.384 4.320 -0.009 0.000 0.218 350 A C 2.357 180.101 177.584 0.267 0.000 1.175 350 A CA 1.709 53.925 52.037 0.298 0.000 0.628 350 A CB -0.460 18.767 19.000 0.377 0.000 0.814 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 L N -0.508 120.817 121.223 0.171 0.000 1.970 351 L HA -0.210 4.124 4.340 -0.009 0.000 0.212 351 L C 2.490 179.425 176.870 0.108 0.000 1.071 351 L CA 2.844 57.760 54.840 0.126 0.000 0.751 351 L CB -0.969 41.097 42.059 0.010 0.000 0.889 351 L HN 0.664 nan 8.230 nan 0.000 0.432 352 Y N -3.161 117.110 120.300 -0.048 0.000 2.397 352 Y HA -0.002 4.543 4.550 -0.008 0.000 0.292 352 Y C 2.167 178.031 175.900 -0.061 0.000 1.115 352 Y CA 0.620 58.645 58.100 -0.125 0.000 1.208 352 Y CB -1.095 37.260 38.460 -0.174 0.000 1.046 352 Y HN 0.137 nan 8.280 nan 0.000 0.552 353 F N 1.100 120.326 119.950 -1.207 0.000 2.126 353 F HA -0.150 4.372 4.527 -0.009 0.000 0.299 353 F C 1.035 176.368 175.800 -0.779 0.000 1.096 353 F CA 1.665 58.915 58.000 -1.251 0.000 1.255 353 F CB -0.449 37.749 39.000 -1.335 0.000 0.997 353 F HN 0.044 nan 8.300 nan 0.000 0.479 354 F N 0.259 120.149 119.950 -0.101 0.000 2.725 354 F HA 0.135 4.657 4.527 -0.008 0.000 0.303 354 F C 0.849 176.765 175.800 0.193 0.000 1.167 354 F CA -0.226 57.775 58.000 0.001 0.000 1.403 354 F CB -0.806 38.191 39.000 -0.005 0.000 1.077 354 F HN -0.155 nan 8.300 nan 0.000 0.537 355 M N -0.370 119.261 119.600 0.051 0.000 2.219 355 M HA 0.155 4.629 4.480 -0.009 0.000 0.280 355 M C 0.392 176.619 176.300 -0.121 0.000 1.189 355 M CA -0.471 54.776 55.300 -0.088 0.000 1.010 355 M CB 0.512 32.893 32.600 -0.364 0.000 1.422 355 M HN -0.069 nan 8.290 nan 0.000 0.504 356 Q N 0.553 120.229 119.800 -0.206 0.000 2.307 356 Q HA 0.473 4.807 4.340 -0.009 0.000 0.259 356 Q C -0.492 175.115 176.000 -0.654 0.000 0.998 356 Q CA 0.013 55.622 55.803 -0.323 0.000 0.923 356 Q CB 0.550 29.130 28.738 -0.263 0.000 1.196 356 Q HN 0.823 nan 8.270 nan 0.000 0.416 357 G N 1.831 110.172 108.800 -0.765 0.000 2.356 357 G HA2 -0.015 3.940 3.960 -0.009 0.000 0.288 357 G HA3 -0.015 3.940 3.960 -0.009 0.000 0.288 357 G C -1.333 173.486 174.900 -0.135 0.000 1.302 357 G CA -0.859 43.668 45.100 -0.955 0.000 0.887 357 G HN 0.403 nan 8.290 nan 0.000 0.521 358 T N 3.401 118.049 114.554 0.157 0.000 2.753 358 T HA 0.636 4.981 4.350 -0.009 0.000 0.297 358 T C -2.528 172.270 174.700 0.163 0.000 0.981 358 T CA -0.824 61.420 62.100 0.239 0.000 0.956 358 T CB 1.813 70.919 68.868 0.396 0.000 0.936 358 T HN 0.438 nan 8.240 nan 0.000 0.463 359 P HA 0.420 nan 4.420 nan 0.000 0.279 359 P C -1.026 176.449 177.300 0.291 0.000 1.239 359 P CA -0.564 62.611 63.100 0.125 0.000 0.789 359 P CB 0.473 31.918 31.700 -0.425 0.000 0.933 360 F N 1.928 122.172 119.950 0.491 0.000 2.482 360 F HA 0.476 4.998 4.527 -0.009 0.000 0.331 360 F C 0.510 176.632 175.800 0.537 0.000 1.115 360 F CA -0.623 57.688 58.000 0.519 0.000 0.955 360 F CB 1.280 40.651 39.000 0.618 0.000 1.136 360 F HN 0.064 nan 8.300 nan 0.000 0.452 361 I N 4.095 124.997 120.570 0.553 0.000 2.362 361 I HA 0.218 4.383 4.170 -0.009 0.000 0.289 361 I C -0.905 175.262 176.117 0.083 0.000 0.994 361 I CA -0.988 60.551 61.300 0.398 0.000 1.158 361 I CB 1.376 39.617 38.000 0.402 0.000 1.315 361 I HN 0.546 nan 8.210 nan 0.000 0.451 362 Y N 6.466 126.754 120.300 -0.021 0.000 2.299 362 Y HA 0.179 4.723 4.550 -0.010 0.000 0.326 362 Y C 0.603 176.332 175.900 -0.284 0.000 1.164 362 Y CA -0.581 57.423 58.100 -0.159 0.000 1.234 362 Y CB 0.943 39.377 38.460 -0.044 0.000 1.219 362 Y HN 0.575 nan 8.280 nan 0.000 0.497 363 Q N 4.448 123.619 119.800 -1.048 0.000 2.320 363 Q HA 0.186 4.521 4.340 -0.009 0.000 0.311 363 Q C 0.811 176.650 176.000 -0.269 0.000 1.083 363 Q CA 0.878 56.346 55.803 -0.559 0.000 1.001 363 Q CB 0.070 28.637 28.738 -0.285 0.000 1.074 363 Q HN 1.126 nan 8.270 nan 0.000 0.379 364 G N 2.240 111.008 108.800 -0.054 0.000 2.258 364 G HA2 -0.417 3.538 3.960 -0.009 0.000 0.233 364 G HA3 -0.417 3.538 3.960 -0.009 0.000 0.233 364 G C 0.759 175.668 174.900 0.015 0.000 1.006 364 G CA 0.420 45.502 45.100 -0.030 0.000 0.620 364 G HN 0.720 nan 8.290 nan 0.000 0.511 365 Q N 0.678 120.485 119.800 0.011 0.000 2.124 365 Q HA -0.150 4.185 4.340 -0.009 0.000 0.202 365 Q C 2.433 178.259 176.000 -0.291 0.000 0.977 365 Q CA 2.025 57.820 55.803 -0.013 0.000 0.850 365 Q CB -0.207 28.576 28.738 0.076 0.000 0.901 365 Q HN 0.699 nan 8.270 nan 0.000 0.429 366 E N 0.973 120.939 120.200 -0.389 0.000 2.409 366 E HA -0.180 4.165 4.350 -0.009 0.000 0.198 366 E C 1.583 178.057 176.600 -0.211 0.000 1.024 366 E CA 1.198 57.143 56.400 -0.759 0.000 0.861 366 E CB -0.394 29.141 29.700 -0.275 0.000 0.788 366 E HN 0.781 nan 8.360 nan 0.000 0.521 367 I N -4.181 116.410 120.570 0.036 0.000 4.082 367 I HA 0.505 4.669 4.170 -0.009 0.000 0.337 367 I C 0.985 177.241 176.117 0.232 0.000 1.352 367 I CA 0.104 61.526 61.300 0.204 0.000 1.097 367 I CB 0.505 38.629 38.000 0.207 0.000 1.048 367 I HN 0.011 nan 8.210 nan 0.000 0.393 368 G N 2.593 111.471 108.800 0.129 0.000 2.225 368 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.264 368 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.264 368 G C 0.030 175.180 174.900 0.417 0.000 1.060 368 G CA 0.050 45.293 45.100 0.238 0.000 0.833 368 G HN 0.433 nan 8.290 nan 0.000 0.498 369 M N 1.037 120.766 119.600 0.214 0.000 2.249 369 M HA 0.348 4.823 4.480 -0.009 0.000 0.340 369 M C 1.373 177.761 176.300 0.147 0.000 1.166 369 M CA 1.241 56.625 55.300 0.139 0.000 1.115 369 M CB 0.436 33.065 32.600 0.048 0.000 1.606 369 M HN 0.573 nan 8.290 nan 0.000 0.448 370 T N -0.497 114.098 114.554 0.069 0.000 2.919 370 T HA 0.461 4.806 4.350 -0.009 0.000 0.282 370 T C 0.117 174.794 174.700 -0.038 0.000 1.020 370 T CA -1.232 60.894 62.100 0.043 0.000 0.994 370 T CB 0.817 69.676 68.868 -0.016 0.000 1.180 370 T HN 0.538 nan 8.240 nan 0.000 0.566 371 N N -0.123 118.548 118.700 -0.048 0.000 2.340 371 N HA 0.322 5.057 4.740 -0.009 0.000 0.236 371 N C -0.656 174.722 175.510 -0.220 0.000 1.296 371 N CA -0.422 52.571 53.050 -0.096 0.000 0.896 371 N CB 0.732 39.184 38.487 -0.059 0.000 1.127 371 N HN 0.570 nan 8.380 nan 0.000 0.442 372 V N 1.174 120.900 119.914 -0.313 0.000 2.581 372 V HA 0.513 4.627 4.120 -0.009 0.000 0.303 372 V C -0.773 174.895 176.094 -0.709 0.000 1.041 372 V CA -0.708 61.235 62.300 -0.595 0.000 0.907 372 V CB 1.217 32.520 31.823 -0.867 0.000 0.994 372 V HN 0.561 nan 8.190 nan 0.000 0.442 373 R N 5.803 125.739 120.500 -0.941 0.000 2.402 373 R HA 0.478 4.812 4.340 -0.009 0.000 0.290 373 R C -1.157 174.546 176.300 -0.995 0.000 1.321 373 R CA -0.119 55.149 56.100 -1.388 0.000 1.283 373 R CB 0.574 29.672 30.300 -2.004 0.000 1.111 373 R HN 0.600 nan 8.270 nan 0.000 0.578 374 F N 0.782 120.516 119.950 -0.359 0.000 2.384 374 F HA 0.183 4.704 4.527 -0.009 0.000 0.338 374 F C 1.235 177.153 175.800 0.196 0.000 1.103 374 F CA -0.394 57.518 58.000 -0.147 0.000 1.157 374 F CB 1.106 39.942 39.000 -0.273 0.000 1.167 374 F HN 0.342 nan 8.300 nan 0.000 0.529 375 D N -0.212 120.416 120.400 0.380 0.000 2.162 375 D HA -0.106 4.529 4.640 -0.009 0.000 0.203 375 D C 0.317 176.827 176.300 0.349 0.000 0.967 375 D CA 1.225 55.475 54.000 0.418 0.000 0.840 375 D CB -0.142 40.819 40.800 0.267 0.000 0.972 375 D HN 0.393 nan 8.370 nan 0.000 0.482 376 D N 0.158 120.720 120.400 0.269 0.000 2.249 376 D HA 0.114 4.748 4.640 -0.009 0.000 0.246 376 D C 1.440 177.898 176.300 0.264 0.000 1.114 376 D CA -0.346 53.769 54.000 0.192 0.000 0.854 376 D CB 1.059 41.910 40.800 0.085 0.000 1.132 376 D HN -0.062 nan 8.370 nan 0.000 0.461 377 I N 3.315 124.029 120.570 0.239 0.000 2.454 377 I HA -0.239 3.926 4.170 -0.009 0.000 0.254 377 I C 2.150 178.406 176.117 0.232 0.000 1.156 377 I CA 0.670 62.134 61.300 0.274 0.000 1.433 377 I CB -0.066 38.021 38.000 0.146 0.000 1.082 377 I HN 0.321 nan 8.210 nan 0.000 0.432 378 R N 0.659 121.228 120.500 0.115 0.000 2.193 378 R HA -0.144 4.191 4.340 -0.009 0.000 0.229 378 R C 1.227 177.489 176.300 -0.062 0.000 1.110 378 R CA 1.032 57.153 56.100 0.036 0.000 0.988 378 R CB -0.271 30.036 30.300 0.010 0.000 0.871 378 R HN 0.381 nan 8.270 nan 0.000 0.458 379 D N -0.726 119.573 120.400 -0.169 0.000 2.355 379 D HA -0.029 4.605 4.640 -0.009 0.000 0.218 379 D C 0.039 175.955 176.300 -0.640 0.000 1.004 379 D CA 0.742 54.384 54.000 -0.597 0.000 0.880 379 D CB 0.104 40.248 40.800 -1.094 0.000 0.911 379 D HN 0.112 nan 8.370 nan 0.000 0.528 380 Y N 0.056 120.293 120.300 -0.106 0.000 2.334 380 Y HA 0.253 4.796 4.550 -0.011 0.000 0.325 380 Y C 1.840 177.751 175.900 0.018 0.000 1.308 380 Y CA -0.293 57.827 58.100 0.034 0.000 1.389 380 Y CB 1.007 39.546 38.460 0.133 0.000 1.328 380 Y HN -0.365 nan 8.280 nan 0.000 0.532 381 R N -0.533 120.120 120.500 0.254 0.000 2.789 381 R HA 0.035 4.370 4.340 -0.009 0.000 0.166 381 R C -0.484 175.963 176.300 0.244 0.000 0.957 381 R CA 0.007 56.248 56.100 0.235 0.000 1.084 381 R CB -0.772 29.712 30.300 0.308 0.000 1.312 381 R HN 0.689 nan 8.270 nan 0.000 0.546 382 D N 2.709 123.266 120.400 0.261 0.000 2.662 382 D HA -0.075 4.560 4.640 -0.009 0.000 0.233 382 D C 1.321 177.717 176.300 0.160 0.000 1.129 382 D CA 0.282 54.408 54.000 0.211 0.000 0.851 382 D CB 1.104 42.018 40.800 0.190 0.000 1.152 382 D HN -0.152 nan 8.370 nan 0.000 0.507 383 V N 3.983 123.983 119.914 0.144 0.000 2.453 383 V HA -0.288 3.827 4.120 -0.009 0.000 0.252 383 V C 2.538 178.685 176.094 0.088 0.000 1.068 383 V CA 1.958 64.326 62.300 0.114 0.000 1.070 383 V CB -0.559 31.331 31.823 0.112 0.000 0.664 383 V HN 0.537 nan 8.190 nan 0.000 0.461 384 S N 0.341 116.091 115.700 0.083 0.000 2.359 384 S HA -0.237 4.228 4.470 -0.009 0.000 0.224 384 S C 2.267 176.880 174.600 0.022 0.000 1.035 384 S CA 1.561 59.788 58.200 0.045 0.000 1.018 384 S CB -0.560 62.657 63.200 0.028 0.000 0.876 384 S HN 0.705 nan 8.310 nan 0.000 0.448 385 A N 1.528 124.363 122.820 0.025 0.000 1.865 385 A HA -0.079 4.235 4.320 -0.009 0.000 0.217 385 A C 2.144 179.724 177.584 -0.007 0.000 1.191 385 A CA 1.604 53.627 52.037 -0.023 0.000 0.623 385 A CB -0.902 18.068 19.000 -0.050 0.000 0.826 385 A HN 0.409 nan 8.150 nan 0.000 0.444 386 L N -0.053 121.193 121.223 0.038 0.000 2.079 386 L HA -0.068 4.266 4.340 -0.009 0.000 0.210 386 L C 2.057 178.946 176.870 0.030 0.000 1.081 386 L CA 2.115 56.982 54.840 0.045 0.000 0.752 386 L CB -1.232 40.868 42.059 0.069 0.000 0.896 386 L HN 0.567 nan 8.230 nan 0.000 0.433 402 I N -0.587 119.954 120.570 -0.048 0.000 2.193 402 I HA -0.172 3.992 4.170 -0.009 0.000 0.240 402 I C 2.517 178.661 176.117 0.044 0.000 1.084 402 I CA 2.005 63.250 61.300 -0.091 0.000 1.365 402 I CB -0.331 37.512 38.000 -0.262 0.000 1.064 402 I HN 0.653 nan 8.210 nan 0.000 0.410 403 W N 1.705 122.920 121.300 -0.143 0.000 2.331 403 W HA -0.259 4.395 4.660 -0.010 0.000 0.291 403 W C 2.799 179.285 176.519 -0.054 0.000 1.214 403 W CA 2.423 59.732 57.345 -0.059 0.000 1.228 403 W CB -0.757 28.680 29.460 -0.038 0.000 1.135 403 W HN 0.112 nan 8.180 nan 0.000 0.537 404 K N -1.021 119.475 120.400 0.160 0.000 2.214 404 K HA 0.085 4.399 4.320 -0.009 0.000 0.201 404 K C 1.689 178.291 176.600 0.004 0.000 1.049 404 K CA 1.592 57.917 56.287 0.065 0.000 0.978 404 K CB -1.139 31.381 32.500 0.034 0.000 0.842 404 K HN 0.238 nan 8.250 nan 0.000 0.474 405 T N -2.708 111.837 114.554 -0.015 0.000 3.054 405 T HA 0.311 4.656 4.350 -0.009 0.000 0.255 405 T C 1.252 175.927 174.700 -0.042 0.000 1.035 405 T CA 0.446 62.519 62.100 -0.045 0.000 0.941 405 T CB 0.065 68.897 68.868 -0.061 0.000 1.026 405 T HN 0.456 nan 8.240 nan 0.000 0.533 406 G N 1.198 109.982 108.800 -0.026 0.000 2.484 406 G HA2 0.215 4.170 3.960 -0.009 0.000 0.235 406 G HA3 0.215 4.170 3.960 -0.009 0.000 0.235 406 G C 0.683 175.587 174.900 0.007 0.000 1.282 406 G CA -0.657 44.434 45.100 -0.015 0.000 0.857 406 G HN 0.391 nan 8.290 nan 0.000 0.571 407 R N 0.703 121.213 120.500 0.017 0.000 2.115 407 R HA -0.046 4.289 4.340 -0.009 0.000 0.226 407 R C 1.573 177.900 176.300 0.046 0.000 1.100 407 R CA 1.022 57.122 56.100 0.000 0.000 0.980 407 R CB 0.044 30.346 30.300 0.003 0.000 0.875 407 R HN 0.532 nan 8.270 nan 0.000 0.445 408 D N 0.770 121.257 120.400 0.145 0.000 2.265 408 D HA -0.135 4.500 4.640 -0.009 0.000 0.208 408 D C 1.236 177.592 176.300 0.094 0.000 0.977 408 D CA 0.798 54.906 54.000 0.180 0.000 0.871 408 D CB -0.254 40.751 40.800 0.342 0.000 0.925 408 D HN 0.180 nan 8.370 nan 0.000 0.485 409 N N 0.224 118.967 118.700 0.072 0.000 2.258 409 N HA -0.093 4.641 4.740 -0.009 0.000 0.187 409 N C 1.155 176.666 175.510 0.002 0.000 1.012 409 N CA 0.706 53.758 53.050 0.003 0.000 0.870 409 N CB -0.013 38.473 38.487 -0.002 0.000 0.977 409 N HN 0.024 nan 8.380 nan 0.000 0.434 410 S N -0.350 115.356 115.700 0.010 0.000 2.554 410 S HA 0.257 4.722 4.470 -0.009 0.000 0.226 410 S C 1.146 175.823 174.600 0.128 0.000 0.980 410 S CA -0.321 57.923 58.200 0.074 0.000 0.939 410 S CB 0.794 63.933 63.200 -0.103 0.000 0.832 410 S HN 0.281 nan 8.310 nan 0.000 0.486 411 R N 1.478 122.019 120.500 0.068 0.000 2.476 411 R HA 0.115 4.450 4.340 -0.009 0.000 0.276 411 R C 0.460 176.829 176.300 0.116 0.000 0.941 411 R CA 0.076 56.268 56.100 0.154 0.000 1.088 411 R CB 0.422 30.858 30.300 0.227 0.000 1.216 411 R HN 0.347 nan 8.270 nan 0.000 0.533 412 T N -0.002 114.534 114.554 -0.030 0.000 2.860 412 T HA 0.239 4.584 4.350 -0.009 0.000 0.299 412 T C -2.442 172.137 174.700 -0.202 0.000 1.045 412 T CA -1.720 60.279 62.100 -0.169 0.000 1.071 412 T CB 1.087 69.864 68.868 -0.151 0.000 0.985 412 T HN -0.213 nan 8.240 nan 0.000 0.537 413 P HA 0.111 nan 4.420 nan 0.000 0.266 413 P C -0.167 176.907 177.300 -0.375 0.000 1.195 413 P CA -0.443 62.265 63.100 -0.653 0.000 0.768 413 P CB 0.234 31.267 31.700 -1.112 0.000 0.838 414 M N 3.309 122.733 119.600 -0.293 0.000 2.251 414 M HA -0.035 4.440 4.480 -0.009 0.000 0.343 414 M C -0.129 175.836 176.300 -0.559 0.000 1.245 414 M CA 0.999 56.047 55.300 -0.420 0.000 1.061 414 M CB -0.284 32.003 32.600 -0.520 0.000 1.723 414 M HN 0.256 nan 8.290 nan 0.000 0.449 415 Q N 4.505 123.987 119.800 -0.529 0.000 2.490 415 Q HA 0.101 4.435 4.340 -0.009 0.000 0.226 415 Q C -0.322 175.436 176.000 -0.403 0.000 1.132 415 Q CA 0.001 55.600 55.803 -0.341 0.000 0.928 415 Q CB 0.192 28.846 28.738 -0.140 0.000 1.299 415 Q HN 0.917 nan 8.270 nan 0.000 0.528 416 W N 1.122 122.358 121.300 -0.106 0.000 2.494 416 W HA -0.080 4.574 4.660 -0.010 0.000 0.286 416 W C 1.130 177.579 176.519 -0.118 0.000 1.218 416 W CA 0.386 57.629 57.345 -0.169 0.000 1.313 416 W CB 0.516 29.853 29.460 -0.205 0.000 1.105 416 W HN 0.449 nan 8.180 nan 0.000 0.561 417 S N -2.310 113.490 115.700 0.167 0.000 2.790 417 S HA 0.601 5.066 4.470 -0.009 0.000 0.292 417 S C 0.436 175.141 174.600 0.175 0.000 1.197 417 S CA -0.302 57.967 58.200 0.116 0.000 0.851 417 S CB 0.951 64.204 63.200 0.089 0.000 1.217 417 S HN 0.006 nan 8.310 nan 0.000 0.526 418 G N -0.258 108.628 108.800 0.143 0.000 3.189 418 G HA2 0.539 4.493 3.960 -0.009 0.000 0.225 418 G HA3 0.539 4.493 3.960 -0.009 0.000 0.225 418 G C 0.524 175.575 174.900 0.252 0.000 1.159 418 G CA 0.194 45.407 45.100 0.188 0.000 0.763 418 G HN 1.092 nan 8.290 nan 0.000 0.549 419 A N 0.228 123.155 122.820 0.178 0.000 2.346 419 A HA 0.572 4.886 4.320 -0.009 0.000 0.255 419 A C 1.117 178.771 177.584 0.117 0.000 1.113 419 A CA 0.088 52.194 52.037 0.116 0.000 0.798 419 A CB -0.014 19.018 19.000 0.054 0.000 1.073 419 A HN 0.473 nan 8.150 nan 0.000 0.502 420 S N 0.684 116.418 115.700 0.057 0.000 2.593 420 S HA 0.005 4.470 4.470 -0.009 0.000 0.300 420 S C 0.662 175.207 174.600 -0.091 0.000 1.267 420 S CA 0.512 58.721 58.200 0.014 0.000 1.065 420 S CB -0.703 62.502 63.200 0.008 0.000 0.807 420 S HN 0.764 nan 8.310 nan 0.000 0.499 421 N N 2.414 120.970 118.700 -0.241 0.000 2.721 421 N HA -0.273 4.462 4.740 -0.009 0.000 0.249 421 N C 0.615 175.907 175.510 -0.365 0.000 1.072 421 N CA 1.121 53.970 53.050 -0.334 0.000 0.710 421 N CB -1.925 36.519 38.487 -0.072 0.000 0.993 421 N HN 1.399 nan 8.380 nan 0.000 0.547 422 A N -2.193 120.248 122.820 -0.631 0.000 2.816 422 A HA -0.093 4.222 4.320 -0.009 0.000 0.270 422 A C 1.740 179.356 177.584 0.053 0.000 1.413 422 A CA 2.065 53.948 52.037 -0.257 0.000 0.866 422 A CB -1.835 16.991 19.000 -0.290 0.000 1.032 422 A HN 1.967 nan 8.150 nan 0.000 0.642 423 G N -3.084 105.748 108.800 0.054 0.000 2.184 423 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.264 423 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.264 423 G C 0.751 175.744 174.900 0.156 0.000 0.975 423 G CA 1.261 46.417 45.100 0.093 0.000 0.642 423 G HN 1.942 nan 8.290 nan 0.000 0.536 424 F N 1.224 121.223 119.950 0.082 0.000 2.186 424 F HA 0.363 4.883 4.527 -0.011 0.000 0.299 424 F C 1.268 177.092 175.800 0.041 0.000 1.090 424 F CA 2.341 60.415 58.000 0.124 0.000 1.307 424 F CB 0.284 39.332 39.000 0.080 0.000 1.019 424 F HN 0.355 nan 8.300 nan 0.000 0.489 425 T N -1.863 112.631 114.554 -0.101 0.000 2.792 425 T HA 0.315 4.660 4.350 -0.009 0.000 0.303 425 T C 0.440 175.096 174.700 -0.074 0.000 1.310 425 T CA 0.010 61.980 62.100 -0.217 0.000 1.007 425 T CB 1.315 70.082 68.868 -0.169 0.000 1.335 425 T HN 0.087 nan 8.240 nan 0.000 0.504 426 T N -0.806 113.699 114.554 -0.081 0.000 3.054 426 T HA 0.456 4.800 4.350 -0.009 0.000 0.255 426 T C 1.034 175.718 174.700 -0.027 0.000 1.035 426 T CA 0.475 62.546 62.100 -0.048 0.000 0.941 426 T CB 0.197 69.031 68.868 -0.056 0.000 1.026 426 T HN 0.705 nan 8.240 nan 0.000 0.533 427 G N 0.922 109.711 108.800 -0.018 0.000 2.940 427 G HA2 0.545 4.500 3.960 -0.009 0.000 0.164 427 G HA3 0.545 4.500 3.960 -0.009 0.000 0.164 427 G C -0.959 173.959 174.900 0.030 0.000 1.326 427 G CA -0.574 44.529 45.100 0.005 0.000 1.020 427 G HN 0.256 nan 8.290 nan 0.000 0.586 428 T N 2.851 117.434 114.554 0.049 0.000 2.758 428 T HA 0.516 4.861 4.350 -0.009 0.000 0.285 428 T C -2.467 172.303 174.700 0.116 0.000 0.981 428 T CA -0.756 61.376 62.100 0.053 0.000 0.965 428 T CB 1.826 70.711 68.868 0.028 0.000 0.927 428 T HN 0.297 nan 8.240 nan 0.000 0.448 429 P HA 0.011 nan 4.420 nan 0.000 0.269 429 P C 1.260 178.630 177.300 0.117 0.000 1.209 429 P CA -0.535 62.703 63.100 0.230 0.000 0.776 429 P CB 0.690 32.434 31.700 0.074 0.000 0.876 430 W N 4.484 125.861 121.300 0.129 0.000 2.387 430 W HA 0.022 4.679 4.660 -0.005 0.000 0.272 430 W C -0.208 176.317 176.519 0.010 0.000 1.224 430 W CA 0.331 57.717 57.345 0.068 0.000 1.210 430 W CB -0.656 28.865 29.460 0.101 0.000 1.125 430 W HN 0.195 nan 8.180 nan 0.000 0.572 431 I N 1.047 121.082 120.570 -0.891 0.000 2.752 431 I HA 0.254 4.418 4.170 -0.009 0.000 0.295 431 I C -0.241 175.521 176.117 -0.592 0.000 1.219 431 I CA -1.062 59.689 61.300 -0.916 0.000 1.030 431 I CB 2.066 39.218 38.000 -1.413 0.000 1.259 431 I HN -0.359 nan 8.210 nan 0.000 0.423 432 K N 4.472 124.587 120.400 -0.475 0.000 2.436 432 K HA 0.262 4.577 4.320 -0.009 0.000 0.275 432 K C -0.681 175.852 176.600 -0.112 0.000 0.999 432 K CA -0.395 55.732 56.287 -0.266 0.000 0.980 432 K CB 0.929 33.258 32.500 -0.286 0.000 0.919 432 K HN 0.316 nan 8.250 nan 0.000 0.484 433 V N 2.617 122.447 119.914 -0.140 0.000 2.811 433 V HA -0.054 4.060 4.120 -0.009 0.000 0.302 433 V C 0.632 176.700 176.094 -0.044 0.000 1.063 433 V CA -0.375 61.826 62.300 -0.166 0.000 1.088 433 V CB 0.834 32.481 31.823 -0.294 0.000 0.982 433 V HN 0.780 nan 8.190 nan 0.000 0.485 434 N N 2.045 120.698 118.700 -0.078 0.000 2.497 434 N HA 0.023 4.758 4.740 -0.009 0.000 0.268 434 N C 1.357 176.889 175.510 0.036 0.000 1.171 434 N CA -0.115 52.869 53.050 -0.111 0.000 0.948 434 N CB 0.607 38.987 38.487 -0.177 0.000 1.069 434 N HN 0.854 nan 8.380 nan 0.000 0.460 435 E N 2.361 122.555 120.200 -0.011 0.000 2.331 435 E HA -0.311 4.034 4.350 -0.009 0.000 0.199 435 E C 0.393 176.934 176.600 -0.098 0.000 1.008 435 E CA 1.219 57.630 56.400 0.019 0.000 0.843 435 E CB -0.551 29.117 29.700 -0.053 0.000 0.761 435 E HN 0.764 nan 8.360 nan 0.000 0.507 436 N N 0.443 119.063 118.700 -0.134 0.000 2.370 436 N HA -0.102 4.633 4.740 -0.009 0.000 0.198 436 N C 1.303 176.687 175.510 -0.211 0.000 1.156 436 N CA 0.056 52.968 53.050 -0.230 0.000 0.839 436 N CB -0.331 37.985 38.487 -0.286 0.000 0.989 436 N HN 0.413 nan 8.380 nan 0.000 0.468 437 Y N 0.828 121.037 120.300 -0.151 0.000 2.421 437 Y HA 0.130 4.675 4.550 -0.008 0.000 0.292 437 Y C 2.041 177.881 175.900 -0.099 0.000 1.136 437 Y CA 0.183 58.209 58.100 -0.123 0.000 1.255 437 Y CB -0.265 38.136 38.460 -0.099 0.000 0.991 437 Y HN -0.095 nan 8.280 nan 0.000 0.552 438 R N 0.121 120.133 120.500 -0.813 0.000 2.193 438 R HA -0.067 4.268 4.340 -0.009 0.000 0.229 438 R C 1.449 177.596 176.300 -0.256 0.000 1.110 438 R CA 1.756 57.522 56.100 -0.557 0.000 0.988 438 R CB -0.325 29.627 30.300 -0.580 0.000 0.871 438 R HN 0.437 nan 8.270 nan 0.000 0.458 439 T N 0.227 114.638 114.554 -0.239 0.000 3.087 439 T HA 0.231 4.576 4.350 -0.009 0.000 0.237 439 T C 0.907 175.543 174.700 -0.106 0.000 0.990 439 T CA 0.092 62.091 62.100 -0.168 0.000 1.160 439 T CB 0.361 69.085 68.868 -0.239 0.000 0.923 439 T HN -0.014 nan 8.240 nan 0.000 0.442 440 I N 4.416 124.898 120.570 -0.147 0.000 2.243 440 I HA 0.280 4.445 4.170 -0.009 0.000 0.297 440 I C -0.094 176.029 176.117 0.010 0.000 1.161 440 I CA -0.275 61.004 61.300 -0.035 0.000 1.298 440 I CB -0.625 37.316 38.000 -0.098 0.000 1.475 440 I HN 0.427 nan 8.210 nan 0.000 0.561 441 N N 3.107 121.822 118.700 0.025 0.000 2.598 441 N HA 0.196 4.931 4.740 -0.009 0.000 0.263 441 N C 0.210 175.696 175.510 -0.041 0.000 1.254 441 N CA -0.803 52.240 53.050 -0.010 0.000 0.863 441 N CB 2.052 40.564 38.487 0.042 0.000 1.586 441 N HN -0.048 nan 8.380 nan 0.000 0.491 442 V N 1.071 120.919 119.914 -0.110 0.000 2.282 442 V HA -0.273 3.842 4.120 -0.009 0.000 0.249 442 V C 2.614 178.582 176.094 -0.210 0.000 1.057 442 V CA 2.365 64.546 62.300 -0.198 0.000 1.032 442 V CB -0.921 30.786 31.823 -0.192 0.000 0.645 442 V HN 0.862 nan 8.190 nan 0.000 0.447 443 E N 0.103 120.247 120.200 -0.094 0.000 2.033 443 E HA -0.300 4.045 4.350 -0.009 0.000 0.199 443 E C 2.246 178.798 176.600 -0.081 0.000 1.011 443 E CA 1.786 58.138 56.400 -0.080 0.000 0.815 443 E CB -0.290 29.397 29.700 -0.021 0.000 0.755 443 E HN 0.565 nan 8.360 nan 0.000 0.451 444 A N 0.900 123.695 122.820 -0.043 0.000 1.902 444 A HA -0.215 4.099 4.320 -0.009 0.000 0.217 444 A C 1.925 179.507 177.584 -0.003 0.000 1.181 444 A CA 1.694 53.721 52.037 -0.016 0.000 0.623 444 A CB -0.536 18.463 19.000 -0.002 0.000 0.818 444 A HN 0.352 nan 8.150 nan 0.000 0.443 445 E N -0.450 119.746 120.200 -0.006 0.000 2.153 445 E HA -0.166 4.179 4.350 -0.009 0.000 0.194 445 E C 2.164 178.777 176.600 0.022 0.000 0.988 445 E CA 0.913 57.352 56.400 0.064 0.000 0.811 445 E CB -0.172 29.634 29.700 0.177 0.000 0.746 445 E HN 0.538 nan 8.360 nan 0.000 0.466 446 R N 0.477 120.840 120.500 -0.228 0.000 2.189 446 R HA 0.014 4.349 4.340 -0.009 0.000 0.218 446 R C 2.147 178.422 176.300 -0.042 0.000 1.074 446 R CA 0.575 56.500 56.100 -0.292 0.000 0.991 446 R CB 0.020 29.961 30.300 -0.598 0.000 0.883 446 R HN 0.073 nan 8.270 nan 0.000 0.457 447 R N 0.135 120.622 120.500 -0.022 0.000 2.161 447 R HA -0.004 4.330 4.340 -0.009 0.000 0.213 447 R C 0.222 176.553 176.300 0.052 0.000 1.055 447 R CA 0.382 56.491 56.100 0.015 0.000 0.996 447 R CB 0.044 30.346 30.300 0.003 0.000 0.901 447 R HN 0.020 nan 8.270 nan 0.000 0.456 448 D N 1.224 121.668 120.400 0.074 0.000 2.347 448 D HA 0.101 4.735 4.640 -0.009 0.000 0.235 448 D C -1.975 174.404 176.300 0.131 0.000 1.149 448 D CA -2.584 51.473 54.000 0.095 0.000 0.850 448 D CB 1.673 42.534 40.800 0.101 0.000 1.061 448 D HN -0.131 nan 8.370 nan 0.000 0.487 449 P HA 0.012 nan 4.420 nan 0.000 0.237 449 P C 0.352 177.720 177.300 0.114 0.000 1.178 449 P CA 0.424 63.595 63.100 0.119 0.000 0.766 449 P CB 0.263 32.014 31.700 0.085 0.000 0.876 450 N N -0.633 118.127 118.700 0.101 0.000 2.234 450 N HA 0.025 4.760 4.740 -0.009 0.000 0.227 450 N C -0.260 175.300 175.510 0.082 0.000 1.151 450 N CA -0.170 52.926 53.050 0.077 0.000 0.865 450 N CB -0.011 38.501 38.487 0.042 0.000 1.066 450 N HN -0.038 nan 8.380 nan 0.000 0.515 451 S N -1.803 113.982 115.700 0.141 0.000 2.652 451 S HA 0.231 4.695 4.470 -0.009 0.000 0.270 451 S C 1.571 176.270 174.600 0.165 0.000 1.243 451 S CA -0.656 57.638 58.200 0.157 0.000 0.999 451 S CB 1.298 64.639 63.200 0.236 0.000 0.973 451 S HN -0.114 nan 8.310 nan 0.000 0.544 452 V N 0.439 120.406 119.914 0.088 0.000 2.392 452 V HA -0.152 3.962 4.120 -0.009 0.000 0.249 452 V C 1.940 178.229 176.094 0.325 0.000 1.059 452 V CA 2.174 64.535 62.300 0.103 0.000 1.051 452 V CB -1.221 30.555 31.823 -0.077 0.000 0.658 452 V HN 0.989 nan 8.190 nan 0.000 0.455 453 W N 1.085 122.473 121.300 0.147 0.000 2.355 453 W HA -0.209 4.445 4.660 -0.010 0.000 0.309 453 W C 2.735 179.361 176.519 0.179 0.000 1.206 453 W CA 2.003 59.444 57.345 0.161 0.000 1.284 453 W CB -0.175 29.372 29.460 0.146 0.000 1.145 453 W HN 0.140 nan 8.180 nan 0.000 0.502 454 S N 0.108 116.053 115.700 0.408 0.000 2.382 454 S HA -0.227 4.238 4.470 -0.009 0.000 0.228 454 S C 1.575 176.197 174.600 0.038 0.000 1.027 454 S CA 1.393 59.721 58.200 0.214 0.000 0.991 454 S CB -0.919 62.445 63.200 0.273 0.000 0.823 454 S HN 0.373 nan 8.310 nan 0.000 0.469 455 F N 1.299 121.240 119.950 -0.015 0.000 2.102 455 F HA -0.161 4.360 4.527 -0.009 0.000 0.298 455 F C 1.996 177.672 175.800 -0.207 0.000 1.105 455 F CA 1.361 59.306 58.000 -0.093 0.000 1.239 455 F CB -0.495 38.460 39.000 -0.074 0.000 0.991 455 F HN 0.129 nan 8.300 nan 0.000 0.474 456 Y N 0.330 120.521 120.300 -0.181 0.000 2.165 456 Y HA -0.243 4.302 4.550 -0.009 0.000 0.286 456 Y C 2.793 178.340 175.900 -0.588 0.000 1.155 456 Y CA 2.111 59.962 58.100 -0.416 0.000 1.164 456 Y CB -0.686 37.587 38.460 -0.312 0.000 0.978 456 Y HN 0.024 nan 8.280 nan 0.000 0.513 457 R N 0.305 120.509 120.500 -0.493 0.000 2.075 457 R HA -0.196 4.139 4.340 -0.009 0.000 0.232 457 R C 2.053 178.127 176.300 -0.377 0.000 1.126 457 R CA 1.794 57.578 56.100 -0.526 0.000 0.963 457 R CB -0.166 29.722 30.300 -0.687 0.000 0.858 457 R HN 0.446 nan 8.270 nan 0.000 0.435 458 Q N -0.216 119.362 119.800 -0.369 0.000 2.124 458 Q HA -0.165 4.169 4.340 -0.009 0.000 0.202 458 Q C 2.228 177.992 176.000 -0.392 0.000 0.977 458 Q CA 1.782 57.384 55.803 -0.334 0.000 0.850 458 Q CB -0.088 28.437 28.738 -0.355 0.000 0.901 458 Q HN 0.422 nan 8.270 nan 0.000 0.429 459 M N 0.201 119.432 119.600 -0.614 0.000 2.086 459 M HA -0.179 4.296 4.480 -0.009 0.000 0.261 459 M C 2.213 178.205 176.300 -0.514 0.000 1.067 459 M CA 1.476 56.384 55.300 -0.654 0.000 1.116 459 M CB -0.397 31.407 32.600 -1.327 0.000 1.348 459 M HN 0.222 nan 8.290 nan 0.000 0.407 460 I N 0.030 120.283 120.570 -0.528 0.000 2.226 460 I HA -0.321 3.844 4.170 -0.009 0.000 0.245 460 I C 2.518 178.601 176.117 -0.057 0.000 1.100 460 I CA 1.489 62.684 61.300 -0.175 0.000 1.374 460 I CB -0.545 37.365 38.000 -0.149 0.000 1.057 460 I HN 0.408 nan 8.210 nan 0.000 0.413 461 Q N 0.508 120.240 119.800 -0.113 0.000 2.061 461 Q HA -0.207 4.127 4.340 -0.009 0.000 0.204 461 Q C 2.458 178.461 176.000 0.005 0.000 0.984 461 Q CA 1.444 57.215 55.803 -0.053 0.000 0.846 461 Q CB -0.179 28.512 28.738 -0.078 0.000 0.902 461 Q HN 0.521 nan 8.270 nan 0.000 0.421 462 L N 0.425 121.647 121.223 -0.000 0.000 1.990 462 L HA -0.266 4.069 4.340 -0.009 0.000 0.213 462 L C 2.760 179.758 176.870 0.214 0.000 1.072 462 L CA 1.676 56.563 54.840 0.078 0.000 0.755 462 L CB -0.459 41.605 42.059 0.008 0.000 0.889 462 L HN 0.281 nan 8.230 nan 0.000 0.432 463 R N 0.428 121.071 120.500 0.237 0.000 2.096 463 R HA -0.196 4.138 4.340 -0.009 0.000 0.235 463 R C 2.199 178.632 176.300 0.222 0.000 1.127 463 R CA 1.505 57.782 56.100 0.295 0.000 0.968 463 R CB -0.004 30.409 30.300 0.188 0.000 0.861 463 R HN 0.337 nan 8.270 nan 0.000 0.440 464 K N -0.453 120.033 120.400 0.143 0.000 2.155 464 K HA -0.011 4.303 4.320 -0.009 0.000 0.203 464 K C 1.786 178.446 176.600 0.100 0.000 1.052 464 K CA 1.144 57.492 56.287 0.102 0.000 0.948 464 K CB 0.105 32.644 32.500 0.065 0.000 0.728 464 K HN 0.197 nan 8.250 nan 0.000 0.448 465 A N 1.010 123.894 122.820 0.106 0.000 2.218 465 A HA 0.044 4.359 4.320 -0.009 0.000 0.209 465 A C 0.198 177.844 177.584 0.102 0.000 1.168 465 A CA 0.248 52.337 52.037 0.087 0.000 0.804 465 A CB 0.177 19.217 19.000 0.066 0.000 0.834 465 A HN 0.147 nan 8.150 nan 0.000 0.482 466 N N 0.564 119.363 118.700 0.165 0.000 2.690 466 N HA 0.097 4.832 4.740 -0.009 0.000 0.255 466 N C 0.042 175.633 175.510 0.136 0.000 1.195 466 N CA 0.076 53.205 53.050 0.132 0.000 0.790 466 N CB 1.117 39.722 38.487 0.196 0.000 1.216 466 N HN 0.645 nan 8.380 nan 0.000 0.528 467 E N 0.558 120.817 120.200 0.098 0.000 2.501 467 E HA -0.191 4.154 4.350 -0.009 0.000 0.203 467 E C 1.550 178.203 176.600 0.088 0.000 1.072 467 E CA 0.795 57.275 56.400 0.133 0.000 0.885 467 E CB -0.301 29.519 29.700 0.200 0.000 0.813 467 E HN 0.454 nan 8.360 nan 0.000 0.556 468 L N -2.023 119.158 121.223 -0.070 0.000 2.201 468 L HA 0.027 4.361 4.340 -0.009 0.000 0.212 468 L C 1.853 178.602 176.870 -0.202 0.000 1.105 468 L CA 1.386 56.111 54.840 -0.191 0.000 0.775 468 L CB -0.905 40.916 42.059 -0.398 0.000 0.913 468 L HN -0.041 nan 8.230 nan 0.000 0.440 469 F N -0.862 119.120 119.950 0.054 0.000 2.558 469 F HA 0.056 4.578 4.527 -0.009 0.000 0.298 469 F C 2.011 177.817 175.800 0.010 0.000 1.119 469 F CA 0.546 58.599 58.000 0.087 0.000 1.451 469 F CB -0.183 38.945 39.000 0.214 0.000 1.091 469 F HN -0.040 nan 8.300 nan 0.000 0.563 470 V N -1.706 118.259 119.914 0.085 0.000 2.391 470 V HA -0.178 3.936 4.120 -0.009 0.000 0.237 470 V C 1.277 177.254 176.094 -0.194 0.000 1.046 470 V CA 1.315 63.531 62.300 -0.139 0.000 1.053 470 V CB -0.639 30.932 31.823 -0.419 0.000 0.704 470 V HN 0.198 nan 8.190 nan 0.000 0.475 471 Y N 0.966 121.365 120.300 0.165 0.000 2.457 471 Y HA 0.486 5.031 4.550 -0.009 0.000 0.263 471 Y C 1.626 177.585 175.900 0.098 0.000 1.164 471 Y CA -0.016 58.176 58.100 0.154 0.000 1.274 471 Y CB -0.390 38.106 38.460 0.060 0.000 1.097 471 Y HN 0.271 nan 8.280 nan 0.000 0.523 472 G N 1.058 109.945 108.800 0.145 0.000 2.441 472 G HA2 0.288 4.243 3.960 -0.009 0.000 0.243 472 G HA3 0.288 4.243 3.960 -0.009 0.000 0.243 472 G C 0.141 175.098 174.900 0.094 0.000 1.281 472 G CA -0.322 44.818 45.100 0.067 0.000 0.854 472 G HN 0.179 nan 8.290 nan 0.000 0.560 473 T N -0.491 114.114 114.554 0.086 0.000 2.897 473 T HA 0.365 4.709 4.350 -0.009 0.000 0.294 473 T C -0.242 174.546 174.700 0.147 0.000 1.004 473 T CA -0.525 61.643 62.100 0.114 0.000 1.106 473 T CB 1.128 70.054 68.868 0.097 0.000 0.949 473 T HN 0.445 nan 8.240 nan 0.000 0.520 474 Y N 1.502 121.819 120.300 0.028 0.000 2.299 474 Y HA 0.479 5.024 4.550 -0.008 0.000 0.326 474 Y C -0.504 175.437 175.900 0.067 0.000 1.164 474 Y CA -0.481 57.649 58.100 0.050 0.000 1.234 474 Y CB 1.006 39.446 38.460 -0.033 0.000 1.219 474 Y HN 0.706 nan 8.280 nan 0.000 0.497 475 D N 6.016 126.213 120.400 -0.338 0.000 2.970 475 D HA 0.139 4.773 4.640 -0.009 0.000 0.230 475 D C -1.581 174.487 176.300 -0.386 0.000 1.276 475 D CA -0.508 53.367 54.000 -0.208 0.000 0.910 475 D CB 2.380 43.160 40.800 -0.032 0.000 1.590 475 D HN 0.521 nan 8.370 nan 0.000 0.551 476 L N 2.478 123.553 121.223 -0.247 0.000 2.371 476 L HA 0.441 4.776 4.340 -0.009 0.000 0.272 476 L C -1.090 175.736 176.870 -0.073 0.000 1.124 476 L CA 0.130 54.895 54.840 -0.126 0.000 0.816 476 L CB 0.540 42.613 42.059 0.023 0.000 1.129 476 L HN 0.318 nan 8.230 nan 0.000 0.448 477 L N 5.020 126.196 121.223 -0.077 0.000 2.323 477 L HA 0.423 4.758 4.340 -0.009 0.000 0.265 477 L C 0.110 176.894 176.870 -0.143 0.000 1.012 477 L CA -1.331 53.395 54.840 -0.190 0.000 0.820 477 L CB 1.566 43.395 42.059 -0.384 0.000 1.334 477 L HN 0.538 nan 8.230 nan 0.000 0.427 478 L N 1.058 122.186 121.223 -0.158 0.000 3.854 478 L HA -0.263 4.071 4.340 -0.009 0.000 0.460 478 L C 1.741 178.598 176.870 -0.022 0.000 1.228 478 L CA 0.546 55.349 54.840 -0.061 0.000 0.760 478 L CB -1.200 40.812 42.059 -0.078 0.000 1.597 478 L HN 0.835 nan 8.230 nan 0.000 0.852 479 E N -1.053 119.128 120.200 -0.032 0.000 2.171 479 E HA -0.243 4.102 4.350 -0.009 0.000 0.197 479 E C 1.255 177.841 176.600 -0.023 0.000 0.997 479 E CA 1.744 58.120 56.400 -0.040 0.000 0.810 479 E CB -0.130 29.553 29.700 -0.029 0.000 0.738 479 E HN 0.696 nan 8.360 nan 0.000 0.467 480 N N 0.366 119.064 118.700 -0.004 0.000 2.398 480 N HA -0.049 4.686 4.740 -0.009 0.000 0.188 480 N C -0.037 175.474 175.510 0.002 0.000 1.122 480 N CA 0.274 53.319 53.050 -0.009 0.000 0.866 480 N CB -0.177 38.296 38.487 -0.022 0.000 0.970 480 N HN 0.281 nan 8.380 nan 0.000 0.462 481 H N 3.102 122.140 119.070 -0.052 0.000 2.886 481 H HA 0.047 4.597 4.556 -0.009 0.000 0.329 481 H C -1.388 173.923 175.328 -0.029 0.000 1.044 481 H CA -0.914 55.108 56.048 -0.044 0.000 1.456 481 H CB 1.526 31.261 29.762 -0.045 0.000 1.464 481 H HN 0.016 nan 8.280 nan 0.000 0.573 482 P HA -0.024 nan 4.420 nan 0.000 0.225 482 P C 0.625 178.019 177.300 0.156 0.000 1.156 482 P CA 0.668 63.789 63.100 0.035 0.000 0.787 482 P CB 0.751 32.413 31.700 -0.062 0.000 0.802 483 S N -1.122 114.796 115.700 0.363 0.000 2.670 483 S HA 0.235 4.700 4.470 -0.009 0.000 0.241 483 S C 0.908 175.593 174.600 0.142 0.000 1.077 483 S CA -0.239 58.091 58.200 0.217 0.000 0.899 483 S CB 0.316 63.619 63.200 0.172 0.000 0.835 483 S HN 0.012 nan 8.310 nan 0.000 0.481 484 I N 2.035 122.627 120.570 0.038 0.000 2.395 484 I HA 0.263 4.428 4.170 -0.009 0.000 0.289 484 I C -0.869 175.283 176.117 0.058 0.000 1.023 484 I CA -0.389 60.851 61.300 -0.099 0.000 1.350 484 I CB 0.769 38.484 38.000 -0.475 0.000 1.409 484 I HN 0.252 nan 8.210 nan 0.000 0.507 485 Y N 6.268 126.598 120.300 0.051 0.000 2.356 485 Y HA 0.671 5.215 4.550 -0.009 0.000 0.334 485 Y C -0.343 175.632 175.900 0.126 0.000 0.958 485 Y CA -0.732 57.443 58.100 0.125 0.000 1.196 485 Y CB 1.083 39.648 38.460 0.176 0.000 1.137 485 Y HN 0.642 nan 8.280 nan 0.000 0.485 486 A N 6.458 129.535 122.820 0.427 0.000 2.356 486 A HA 0.719 5.034 4.320 -0.009 0.000 0.310 486 A C -2.019 175.733 177.584 0.281 0.000 1.075 486 A CA -0.546 51.646 52.037 0.259 0.000 0.746 486 A CB 0.649 19.745 19.000 0.159 0.000 1.221 486 A HN 0.835 nan 8.150 nan 0.000 0.443 487 Y N -0.656 119.716 120.300 0.121 0.000 2.597 487 Y HA 0.823 5.368 4.550 -0.009 0.000 0.340 487 Y C -0.040 175.832 175.900 -0.047 0.000 1.097 487 Y CA -0.602 57.450 58.100 -0.080 0.000 1.037 487 Y CB 0.995 39.296 38.460 -0.266 0.000 1.305 487 Y HN 0.727 nan 8.280 nan 0.000 0.463 488 T N 0.010 114.601 114.554 0.062 0.000 2.949 488 T HA 0.805 5.150 4.350 -0.009 0.000 0.287 488 T C -0.779 173.958 174.700 0.063 0.000 1.034 488 T CA -1.127 60.995 62.100 0.037 0.000 1.018 488 T CB 1.812 70.713 68.868 0.056 0.000 1.135 488 T HN 0.687 nan 8.240 nan 0.000 0.532 489 R N 0.868 121.345 120.500 -0.039 0.000 2.532 489 R HA 0.606 4.941 4.340 -0.009 0.000 0.297 489 R C -1.170 175.024 176.300 -0.176 0.000 0.984 489 R CA -0.613 55.462 56.100 -0.041 0.000 0.884 489 R CB 1.895 32.162 30.300 -0.054 0.000 1.182 489 R HN 0.865 nan 8.270 nan 0.000 0.442 490 T N 3.201 117.695 114.554 -0.100 0.000 2.841 490 T HA 0.509 4.853 4.350 -0.009 0.000 0.285 490 T C -0.972 173.683 174.700 -0.075 0.000 0.991 490 T CA -0.555 61.473 62.100 -0.119 0.000 0.966 490 T CB 1.294 70.131 68.868 -0.051 0.000 0.962 490 T HN 0.264 nan 8.240 nan 0.000 0.438 491 L N 3.501 124.660 121.223 -0.106 0.000 2.504 491 L HA 0.640 4.975 4.340 -0.009 0.000 0.265 491 L C 0.649 177.478 176.870 -0.068 0.000 0.975 491 L CA 0.728 55.536 54.840 -0.055 0.000 0.864 491 L CB 0.430 42.466 42.059 -0.037 0.000 1.212 491 L HN 0.900 nan 8.230 nan 0.000 0.416 492 G N 4.608 113.384 108.800 -0.040 0.000 2.651 492 G HA2 -0.366 3.588 3.960 -0.009 0.000 0.315 492 G HA3 -0.366 3.588 3.960 -0.009 0.000 0.315 492 G C 0.810 175.682 174.900 -0.048 0.000 1.258 492 G CA 0.594 45.673 45.100 -0.035 0.000 1.002 492 G HN 0.695 nan 8.290 nan 0.000 0.551 493 R N 1.273 121.745 120.500 -0.047 0.000 2.313 493 R HA 0.130 4.465 4.340 -0.009 0.000 0.199 493 R C -0.324 175.911 176.300 -0.107 0.000 0.958 493 R CA 0.459 56.532 56.100 -0.045 0.000 1.047 493 R CB 0.070 30.362 30.300 -0.015 0.000 0.955 493 R HN 0.401 nan 8.270 nan 0.000 0.481 494 D N 1.709 122.015 120.400 -0.157 0.000 2.280 494 D HA 0.209 4.844 4.640 -0.009 0.000 0.243 494 D C -0.009 176.044 176.300 -0.411 0.000 1.129 494 D CA 0.132 53.973 54.000 -0.265 0.000 0.848 494 D CB 1.257 41.931 40.800 -0.210 0.000 1.107 494 D HN -0.033 nan 8.370 nan 0.000 0.471 495 R N 0.771 120.846 120.500 -0.709 0.000 2.854 495 R HA 0.862 5.197 4.340 -0.009 0.000 0.271 495 R C -0.952 174.592 176.300 -1.260 0.000 0.994 495 R CA -1.016 54.497 56.100 -0.978 0.000 0.945 495 R CB 2.331 31.985 30.300 -1.077 0.000 1.194 495 R HN 0.432 nan 8.270 nan 0.000 0.476 496 A N 1.391 123.615 122.820 -0.993 0.000 2.572 496 A HA 0.652 4.967 4.320 -0.009 0.000 0.295 496 A C -2.020 175.343 177.584 -0.367 0.000 1.072 496 A CA -0.582 51.050 52.037 -0.676 0.000 0.691 496 A CB 1.804 20.502 19.000 -0.504 0.000 1.291 496 A HN 0.465 nan 8.150 nan 0.000 0.404 497 L N 1.737 122.927 121.223 -0.054 0.000 2.381 497 L HA 0.758 5.093 4.340 -0.009 0.000 0.274 497 L C -1.409 175.473 176.870 0.019 0.000 0.988 497 L CA -0.392 54.500 54.840 0.086 0.000 0.824 497 L CB 1.925 44.172 42.059 0.313 0.000 1.263 497 L HN 0.453 nan 8.230 nan 0.000 0.410 498 V N 5.883 125.661 119.914 -0.226 0.000 2.357 498 V HA 0.576 4.690 4.120 -0.009 0.000 0.284 498 V C -0.560 175.370 176.094 -0.274 0.000 1.018 498 V CA -0.615 61.455 62.300 -0.383 0.000 0.841 498 V CB 1.619 32.930 31.823 -0.855 0.000 0.991 498 V HN 0.590 nan 8.190 nan 0.000 0.437 499 V N 6.980 126.857 119.914 -0.061 0.000 2.531 499 V HA 0.747 4.861 4.120 -0.009 0.000 0.301 499 V C -0.890 175.239 176.094 0.057 0.000 1.034 499 V CA -0.177 62.144 62.300 0.035 0.000 0.865 499 V CB 2.098 33.956 31.823 0.059 0.000 0.995 499 V HN 0.610 nan 8.190 nan 0.000 0.424 500 V N 5.764 125.738 119.914 0.101 0.000 2.638 500 V HA 0.471 4.585 4.120 -0.009 0.000 0.306 500 V C -0.322 175.835 176.094 0.104 0.000 1.052 500 V CA -0.791 61.575 62.300 0.111 0.000 0.885 500 V CB 2.033 33.934 31.823 0.129 0.000 0.999 500 V HN 0.897 nan 8.190 nan 0.000 0.424 501 N N 4.574 123.306 118.700 0.053 0.000 2.602 501 N HA 0.278 5.013 4.740 -0.009 0.000 0.238 501 N C -0.281 175.176 175.510 -0.089 0.000 1.084 501 N CA -0.202 52.835 53.050 -0.022 0.000 0.952 501 N CB 0.267 38.710 38.487 -0.073 0.000 1.244 501 N HN 0.683 nan 8.380 nan 0.000 0.512 502 L N 2.592 123.813 121.223 -0.003 0.000 2.376 502 L HA 0.185 4.520 4.340 -0.009 0.000 0.250 502 L C -0.073 176.676 176.870 -0.201 0.000 1.335 502 L CA -0.269 54.566 54.840 -0.009 0.000 1.214 502 L CB -1.122 41.059 42.059 0.204 0.000 1.395 502 L HN 0.569 nan 8.230 nan 0.000 0.424 503 S N -2.120 113.166 115.700 -0.690 0.000 2.578 503 S HA 0.183 4.648 4.470 -0.009 0.000 0.272 503 S C -0.241 173.814 174.600 -0.908 0.000 1.145 503 S CA -0.945 56.913 58.200 -0.569 0.000 0.835 503 S CB 1.447 64.520 63.200 -0.211 0.000 1.104 503 S HN 0.351 nan 8.310 nan 0.000 0.458 504 D N 0.136 120.281 120.400 -0.425 0.000 2.324 504 D HA 0.166 4.800 4.640 -0.009 0.000 0.235 504 D C 0.362 176.542 176.300 -0.201 0.000 1.095 504 D CA -0.032 53.811 54.000 -0.262 0.000 0.871 504 D CB -0.155 40.779 40.800 0.223 0.000 0.906 504 D HN 0.519 nan 8.370 nan 0.000 0.522 505 R N -0.059 120.322 120.500 -0.198 0.000 2.795 505 R HA 0.513 4.847 4.340 -0.009 0.000 0.275 505 R C -2.788 173.438 176.300 -0.124 0.000 0.981 505 R CA -2.082 53.959 56.100 -0.098 0.000 0.917 505 R CB 1.618 31.898 30.300 -0.033 0.000 1.202 505 R HN -0.059 nan 8.270 nan 0.000 0.469 506 P HA 0.137 nan 4.420 nan 0.000 0.271 506 P C -0.887 176.393 177.300 -0.033 0.000 1.244 506 P CA -0.246 62.812 63.100 -0.069 0.000 0.793 506 P CB 0.688 32.366 31.700 -0.036 0.000 0.984 507 S N -0.293 115.401 115.700 -0.011 0.000 2.533 507 S HA 0.407 4.872 4.470 -0.009 0.000 0.271 507 S C -0.878 173.754 174.600 0.054 0.000 1.143 507 S CA -0.647 57.579 58.200 0.043 0.000 0.891 507 S CB 0.688 63.929 63.200 0.069 0.000 1.105 507 S HN 0.207 nan 8.310 nan 0.000 0.468 508 L N 3.189 124.460 121.223 0.080 0.000 2.281 508 L HA 0.398 4.733 4.340 -0.009 0.000 0.285 508 L C -0.691 176.187 176.870 0.012 0.000 1.074 508 L CA -0.543 54.321 54.840 0.040 0.000 0.817 508 L CB 0.298 42.365 42.059 0.014 0.000 1.168 508 L HN 0.724 nan 8.230 nan 0.000 0.434 509 Y N 5.365 125.502 120.300 -0.272 0.000 2.327 509 Y HA 0.482 5.027 4.550 -0.009 0.000 0.336 509 Y C -0.173 175.480 175.900 -0.412 0.000 1.035 509 Y CA -0.561 57.282 58.100 -0.428 0.000 1.165 509 Y CB 0.786 38.768 38.460 -0.797 0.000 1.181 509 Y HN 0.539 nan 8.280 nan 0.000 0.494 510 R N 6.674 126.703 120.500 -0.786 0.000 2.549 510 R HA 0.307 4.641 4.340 -0.009 0.000 0.291 510 R C -2.739 173.222 176.300 -0.564 0.000 1.164 510 R CA -0.675 55.096 56.100 -0.549 0.000 0.973 510 R CB 0.753 30.898 30.300 -0.258 0.000 1.210 510 R HN 0.836 nan 8.270 nan 0.000 0.422 511 Y N 3.602 123.456 120.300 -0.743 0.000 2.298 511 Y HA 0.273 4.818 4.550 -0.009 0.000 0.322 511 Y C -1.326 174.320 175.900 -0.423 0.000 1.138 511 Y CA -0.783 56.965 58.100 -0.587 0.000 1.127 511 Y CB 1.652 39.678 38.460 -0.722 0.000 1.178 511 Y HN 0.597 nan 8.280 nan 0.000 0.428 512 D N 4.519 124.452 120.400 -0.778 0.000 2.741 512 D HA 0.266 4.901 4.640 -0.009 0.000 0.233 512 D C 0.862 176.657 176.300 -0.842 0.000 1.160 512 D CA 0.482 54.120 54.000 -0.603 0.000 1.003 512 D CB 0.834 41.406 40.800 -0.379 0.000 1.064 512 D HN 0.859 nan 8.370 nan 0.000 0.503 513 G N 0.043 108.166 108.800 -1.129 0.000 2.695 513 G HA2 0.288 4.243 3.960 -0.009 0.000 0.205 513 G HA3 0.288 4.243 3.960 -0.009 0.000 0.205 513 G C 0.066 174.789 174.900 -0.294 0.000 1.068 513 G CA -0.309 44.285 45.100 -0.843 0.000 0.842 513 G HN 0.269 nan 8.290 nan 0.000 0.628 514 F N -1.109 118.809 119.950 -0.054 0.000 2.725 514 F HA 0.677 5.199 4.527 -0.009 0.000 0.309 514 F C -1.108 174.624 175.800 -0.115 0.000 1.132 514 F CA -2.244 55.706 58.000 -0.083 0.000 0.957 514 F CB 0.765 39.700 39.000 -0.108 0.000 1.286 514 F HN -0.221 nan 8.300 nan 0.000 0.440 515 R N 2.209 122.763 120.500 0.090 0.000 2.255 515 R HA 0.667 5.002 4.340 -0.009 0.000 0.326 515 R C -1.178 175.082 176.300 -0.065 0.000 0.986 515 R CA -0.772 55.343 56.100 0.024 0.000 0.847 515 R CB 1.549 31.837 30.300 -0.021 0.000 1.111 515 R HN 0.643 nan 8.270 nan 0.000 0.452 516 L N 3.637 124.855 121.223 -0.008 0.000 2.305 516 L HA 0.238 4.572 4.340 -0.009 0.000 0.281 516 L C 0.170 177.024 176.870 -0.027 0.000 1.085 516 L CA -0.558 54.167 54.840 -0.192 0.000 0.813 516 L CB 0.914 42.763 42.059 -0.350 0.000 1.157 516 L HN 0.336 nan 8.230 nan 0.000 0.436 517 Q N 1.583 121.331 119.800 -0.086 0.000 2.312 517 Q HA 0.286 4.621 4.340 -0.009 0.000 0.263 517 Q C 0.606 176.571 176.000 -0.057 0.000 0.995 517 Q CA -0.434 55.322 55.803 -0.077 0.000 0.853 517 Q CB 2.025 30.717 28.738 -0.077 0.000 1.300 517 Q HN 0.587 nan 8.270 nan 0.000 0.448 518 S N 0.877 116.357 115.700 -0.368 0.000 2.465 518 S HA -0.142 4.323 4.470 -0.009 0.000 0.241 518 S C 1.550 176.083 174.600 -0.112 0.000 1.000 518 S CA 1.439 59.427 58.200 -0.352 0.000 0.964 518 S CB 0.062 62.970 63.200 -0.486 0.000 0.763 518 S HN 0.736 nan 8.310 nan 0.000 0.512 519 S N 0.970 116.631 115.700 -0.064 0.000 2.527 519 S HA 0.038 4.503 4.470 -0.009 0.000 0.222 519 S C 0.800 175.417 174.600 0.028 0.000 0.985 519 S CA 0.366 58.553 58.200 -0.022 0.000 0.921 519 S CB -0.047 63.141 63.200 -0.020 0.000 0.772 519 S HN 0.308 nan 8.310 nan 0.000 0.529 520 D N 0.937 121.393 120.400 0.094 0.000 2.349 520 D HA 0.206 4.841 4.640 -0.009 0.000 0.214 520 D C 0.291 176.700 176.300 0.183 0.000 1.063 520 D CA -0.052 54.062 54.000 0.190 0.000 0.847 520 D CB 0.113 41.080 40.800 0.278 0.000 0.933 520 D HN 0.391 nan 8.370 nan 0.000 0.513 521 L N 1.416 122.650 121.223 0.020 0.000 2.485 521 L HA 0.195 4.530 4.340 -0.009 0.000 0.279 521 L C 1.159 177.927 176.870 -0.171 0.000 1.124 521 L CA -0.290 54.367 54.840 -0.304 0.000 0.888 521 L CB 0.835 42.645 42.059 -0.416 0.000 1.217 521 L HN -0.118 nan 8.230 nan 0.000 0.464 522 A N 5.663 128.390 122.820 -0.156 0.000 1.975 522 A HA 0.164 4.478 4.320 -0.009 0.000 0.215 522 A C 0.257 177.745 177.584 -0.159 0.000 1.170 522 A CA 0.547 52.515 52.037 -0.116 0.000 0.656 522 A CB 0.167 19.121 19.000 -0.077 0.000 0.821 522 A HN 0.554 nan 8.150 nan 0.000 0.449 523 L N -1.961 119.138 121.223 -0.208 0.000 2.545 523 L HA 0.641 4.975 4.340 -0.009 0.000 0.258 523 L C -0.911 175.900 176.870 -0.098 0.000 0.942 523 L CA 0.189 54.923 54.840 -0.178 0.000 0.855 523 L CB 1.931 43.815 42.059 -0.292 0.000 1.374 523 L HN 0.038 nan 8.230 nan 0.000 0.411 524 S N 1.637 117.367 115.700 0.051 0.000 2.570 524 S HA 0.526 4.991 4.470 -0.009 0.000 0.270 524 S C -0.329 174.429 174.600 0.263 0.000 1.149 524 S CA -0.141 58.135 58.200 0.127 0.000 0.837 524 S CB 1.268 64.476 63.200 0.013 0.000 1.124 524 S HN 0.831 nan 8.310 nan 0.000 0.465 525 N N 1.069 119.866 118.700 0.162 0.000 2.280 525 N HA 0.157 4.891 4.740 -0.009 0.000 0.192 525 N C -0.719 174.695 175.510 -0.160 0.000 1.109 525 N CA 0.223 53.226 53.050 -0.077 0.000 0.855 525 N CB -0.209 38.039 38.487 -0.398 0.000 0.974 525 N HN 0.498 nan 8.380 nan 0.000 0.482 526 Y N 0.030 120.329 120.300 -0.002 0.000 2.499 526 Y HA 0.520 5.064 4.550 -0.009 0.000 0.347 526 Y C -2.201 173.701 175.900 0.002 0.000 0.987 526 Y CA -2.446 55.657 58.100 0.005 0.000 1.044 526 Y CB 1.554 40.015 38.460 0.002 0.000 1.245 526 Y HN -0.175 nan 8.280 nan 0.000 0.461 527 P HA -0.020 nan 4.420 nan 0.000 0.265 527 P C -0.782 176.561 177.300 0.072 0.000 1.187 527 P CA 0.009 63.166 63.100 0.094 0.000 0.766 527 P CB 0.390 32.145 31.700 0.090 0.000 0.820 528 V N 4.874 124.808 119.914 0.034 0.000 2.377 528 V HA 0.017 4.132 4.120 -0.009 0.000 0.254 528 V C 1.224 177.334 176.094 0.027 0.000 1.060 528 V CA 0.222 62.529 62.300 0.011 0.000 1.068 528 V CB -0.974 30.835 31.823 -0.022 0.000 1.113 528 V HN 0.470 nan 8.190 nan 0.000 0.484 529 R N 6.610 127.143 120.500 0.055 0.000 2.490 529 R HA 0.323 4.657 4.340 -0.009 0.000 0.278 529 R C -2.474 173.891 176.300 0.110 0.000 1.069 529 R CA -1.637 54.507 56.100 0.073 0.000 1.080 529 R CB 0.973 31.311 30.300 0.062 0.000 1.030 529 R HN 0.378 nan 8.270 nan 0.000 0.491 530 P HA 0.090 nan 4.420 nan 0.000 0.271 530 P C -1.441 175.922 177.300 0.104 0.000 1.220 530 P CA 0.357 63.473 63.100 0.026 0.000 0.768 530 P CB 0.571 32.283 31.700 0.019 0.000 0.848 531 H N 0.757 119.825 119.070 -0.004 0.000 3.129 531 H HA 0.428 4.978 4.556 -0.009 0.000 0.342 531 H C -1.736 173.601 175.328 0.015 0.000 1.092 531 H CA -0.958 55.094 56.048 0.008 0.000 1.310 531 H CB 1.166 30.925 29.762 -0.004 0.000 1.932 531 H HN 0.325 nan 8.280 nan 0.000 0.507 532 K N 2.948 123.398 120.400 0.085 0.000 2.316 532 K HA 0.251 4.566 4.320 -0.009 0.000 0.251 532 K C -0.273 176.374 176.600 0.078 0.000 0.934 532 K CA -0.587 55.721 56.287 0.035 0.000 0.802 532 K CB 0.814 33.317 32.500 0.005 0.000 1.171 532 K HN 0.711 nan 8.250 nan 0.000 0.426 533 N N 0.470 119.202 118.700 0.052 0.000 2.721 533 N HA -0.211 4.523 4.740 -0.009 0.000 0.249 533 N C -1.159 174.408 175.510 0.094 0.000 1.072 533 N CA 1.188 54.267 53.050 0.048 0.000 0.710 533 N CB -1.361 37.139 38.487 0.022 0.000 0.993 533 N HN 0.666 nan 8.380 nan 0.000 0.547 534 A N 0.111 123.038 122.820 0.178 0.000 2.404 534 A HA 0.445 4.760 4.320 -0.009 0.000 0.273 534 A C 1.430 179.149 177.584 0.224 0.000 1.144 534 A CA 0.531 52.713 52.037 0.242 0.000 0.806 534 A CB 0.239 19.460 19.000 0.368 0.000 1.080 534 A HN 0.390 nan 8.150 nan 0.000 0.509 535 T N -0.476 114.156 114.554 0.131 0.000 3.010 535 T HA 0.306 4.651 4.350 -0.009 0.000 0.257 535 T C 0.466 175.149 174.700 -0.028 0.000 1.020 535 T CA 0.020 62.143 62.100 0.038 0.000 0.938 535 T CB -0.197 68.630 68.868 -0.069 0.000 1.049 535 T HN 0.908 nan 8.240 nan 0.000 0.522 536 R N 0.347 120.860 120.500 0.021 0.000 2.680 536 R HA 0.688 5.022 4.340 -0.009 0.000 0.269 536 R C -1.868 174.452 176.300 0.033 0.000 1.026 536 R CA -1.121 54.920 56.100 -0.099 0.000 0.889 536 R CB 1.181 31.427 30.300 -0.090 0.000 1.241 536 R HN 0.270 nan 8.270 nan 0.000 0.463 537 F N -1.938 118.078 119.950 0.110 0.000 2.765 537 F HA 0.425 4.947 4.527 -0.009 0.000 0.313 537 F C -1.658 174.159 175.800 0.029 0.000 1.136 537 F CA -1.265 56.748 58.000 0.020 0.000 0.952 537 F CB 1.213 40.160 39.000 -0.089 0.000 1.268 537 F HN 0.613 nan 8.300 nan 0.000 0.441 538 K N 2.593 123.138 120.400 0.241 0.000 2.234 538 K HA 0.682 4.997 4.320 -0.009 0.000 0.282 538 K C -1.410 175.281 176.600 0.151 0.000 1.039 538 K CA -0.507 55.860 56.287 0.133 0.000 0.928 538 K CB 0.876 33.414 32.500 0.063 0.000 1.039 538 K HN 0.809 nan 8.250 nan 0.000 0.470 539 L N 4.698 125.975 121.223 0.090 0.000 2.307 539 L HA 0.371 4.705 4.340 -0.009 0.000 0.284 539 L C 0.191 176.985 176.870 -0.126 0.000 1.023 539 L CA -0.826 54.017 54.840 0.006 0.000 0.810 539 L CB 1.630 43.715 42.059 0.044 0.000 1.231 539 L HN 0.619 nan 8.230 nan 0.000 0.423 540 K N 2.830 123.048 120.400 -0.304 0.000 2.149 540 K HA 0.247 4.561 4.320 -0.009 0.000 0.245 540 K C -2.336 174.081 176.600 -0.305 0.000 1.024 540 K CA -1.590 54.465 56.287 -0.387 0.000 0.899 540 K CB 0.030 32.041 32.500 -0.814 0.000 1.038 540 K HN 0.252 nan 8.250 nan 0.000 0.496 541 P HA -0.088 nan 4.420 nan 0.000 0.260 541 P C -1.073 176.166 177.300 -0.102 0.000 1.185 541 P CA 0.642 63.520 63.100 -0.370 0.000 0.763 541 P CB -0.089 31.135 31.700 -0.793 0.000 0.776 542 Y N -0.719 119.518 120.300 -0.104 0.000 4.409 542 Y HA -0.272 4.273 4.550 -0.009 0.000 0.228 542 Y C 0.885 176.853 175.900 0.114 0.000 1.108 542 Y CA 0.609 58.717 58.100 0.014 0.000 1.955 542 Y CB -2.131 36.338 38.460 0.015 0.000 1.615 542 Y HN 0.405 nan 8.280 nan 0.000 0.665 543 E N 1.312 121.599 120.200 0.146 0.000 2.360 543 E HA 0.540 4.885 4.350 -0.009 0.000 0.269 543 E C 0.002 176.675 176.600 0.121 0.000 1.022 543 E CA 0.423 56.916 56.400 0.154 0.000 0.887 543 E CB 0.658 30.250 29.700 -0.180 0.000 0.990 543 E HN 0.342 nan 8.360 nan 0.000 0.426 544 A N 5.238 128.141 122.820 0.139 0.000 2.393 544 A HA 0.646 4.961 4.320 -0.009 0.000 0.306 544 A C -0.947 176.681 177.584 0.074 0.000 1.050 544 A CA -0.754 51.341 52.037 0.097 0.000 0.724 544 A CB 1.306 20.366 19.000 0.100 0.000 1.248 544 A HN 0.716 nan 8.150 nan 0.000 0.424 545 R N 0.658 121.167 120.500 0.016 0.000 2.725 545 R HA 0.678 5.012 4.340 -0.009 0.000 0.277 545 R C -1.722 174.502 176.300 -0.125 0.000 0.987 545 R CA -0.816 55.224 56.100 -0.099 0.000 0.901 545 R CB 2.629 32.821 30.300 -0.180 0.000 1.207 545 R HN 0.405 nan 8.270 nan 0.000 0.463 546 V N 3.286 123.054 119.914 -0.244 0.000 2.447 546 V HA 0.358 4.473 4.120 -0.009 0.000 0.292 546 V C -1.311 174.664 176.094 -0.199 0.000 1.021 546 V CA -0.831 61.332 62.300 -0.230 0.000 0.850 546 V CB 0.998 32.556 31.823 -0.442 0.000 1.005 546 V HN 0.605 nan 8.190 nan 0.000 0.426 547 Y N 4.738 125.041 120.300 0.004 0.000 2.387 547 Y HA 0.725 5.270 4.550 -0.009 0.000 0.336 547 Y C 0.213 176.171 175.900 0.096 0.000 1.067 547 Y CA -0.730 57.436 58.100 0.110 0.000 1.114 547 Y CB 1.791 40.395 38.460 0.240 0.000 1.208 547 Y HN 0.437 nan 8.280 nan 0.000 0.458 548 I N 2.904 123.627 120.570 0.254 0.000 2.582 548 I HA 0.423 4.588 4.170 -0.009 0.000 0.292 548 I C -1.191 175.042 176.117 0.192 0.000 1.066 548 I CA -0.703 60.610 61.300 0.021 0.000 1.053 548 I CB 1.822 39.805 38.000 -0.029 0.000 1.241 548 I HN 0.808 nan 8.210 nan 0.000 0.421 549 W N 4.735 125.989 121.300 -0.076 0.000 2.940 549 W HA 0.688 5.342 4.660 -0.009 0.000 0.394 549 W C -1.977 174.498 176.519 -0.074 0.000 1.155 549 W CA -1.110 56.195 57.345 -0.066 0.000 1.165 549 W CB 1.008 30.422 29.460 -0.076 0.000 1.492 549 W HN 0.288 nan 8.180 nan 0.000 0.593 550 K N 1.506 122.027 120.400 0.202 0.000 2.578 550 K HA 0.301 4.616 4.320 -0.009 0.000 0.250 550 K C -0.701 176.017 176.600 0.197 0.000 0.955 550 K CA -0.308 56.019 56.287 0.067 0.000 0.825 550 K CB 1.766 34.277 32.500 0.019 0.000 1.151 550 K HN 0.631 nan 8.250 nan 0.000 0.432 551 E N 0.000 120.309 120.200 0.182 0.000 2.725 551 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 551 E CA 0.000 56.509 56.400 0.182 0.000 0.976 551 E CB 0.000 29.831 29.700 0.218 0.000 0.812 551 E HN 0.000 nan 8.360 nan 0.000 0.440