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 3lgg_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIDETRAHLL LKEKMMRLGG RLVLNTKEEL ANERLMTLKI AEMKEAMRTL DATA SEQUENCE IFPPSMHFFQ AKHLIERSQV FNILRMMPKG AALHLHDIGI VTMDWLVRNV DATA SEQUENCE TYRPHCHIcF TPRGIMQFRF AHPTPRPSEK cSKWILLEDY RKRVQNVTEF DATA SEQUENCE DDSLLRNFTL VTQHPEVIYT NQNVVWSKFE TIFFTISGLI HYAPVFRDYV DATA SEQUENCE FRSMQEFYED NVLYMEIRAR LLPVYELSGE HHDEEWSVKT YQEVAQKFVE DATA SEQUENCE THPEFIGIKI IYSDHRSKDV AVIAESIRMA MGLRIKFPTV VAGFDLVGHE DATA SEQUENCE DTGHSLHDYK EALMIPAKDG VKLPYFFHAG ETDWQGTSID RNILDALMLN DATA SEQUENCE TTRIGHGFAL SKHPAVRTYS WKKDIPIEVC PISNQVLKLV SDLRNHPVAT DATA SEQUENCE LMATGHPMVI SSDDPAMFGA KGLSYDFYEV FMGIGGMKAD LRTLKQLAMN DATA SEQUENCE SIKYSTLLES EKNTFMEIWK KRWDKFIADV AT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.001 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 I N 2.238 122.809 120.570 0.001 0.000 2.353 4 I HA -0.038 4.123 4.170 -0.015 0.000 0.248 4 I C 1.679 177.802 176.117 0.011 0.000 1.119 4 I CA 1.594 62.897 61.300 0.005 0.000 1.417 4 I CB -0.359 37.643 38.000 0.003 0.000 1.078 4 I HN 0.308 nan 8.210 nan 0.000 0.421 5 D N 0.952 121.358 120.400 0.010 0.000 2.149 5 D HA -0.206 4.425 4.640 -0.015 0.000 0.198 5 D C 2.056 178.369 176.300 0.022 0.000 0.990 5 D CA 1.229 55.237 54.000 0.013 0.000 0.839 5 D CB -0.026 40.780 40.800 0.010 0.000 0.948 5 D HN 0.369 nan 8.370 nan 0.000 0.460 6 E N -0.538 119.674 120.200 0.020 0.000 2.107 6 E HA -0.082 4.259 4.350 -0.015 0.000 0.191 6 E C 1.968 178.599 176.600 0.052 0.000 0.982 6 E CA 1.097 57.514 56.400 0.029 0.000 0.809 6 E CB 0.086 29.791 29.700 0.008 0.000 0.756 6 E HN 0.210 nan 8.360 nan 0.000 0.459 7 T N 0.884 115.460 114.554 0.037 0.000 2.746 7 T HA -0.184 4.157 4.350 -0.015 0.000 0.267 7 T C 1.813 176.565 174.700 0.086 0.000 1.039 7 T CA 1.142 63.277 62.100 0.058 0.000 1.142 7 T CB -0.144 68.741 68.868 0.029 0.000 0.866 7 T HN 0.113 nan 8.240 nan 0.000 0.444 8 R N 0.991 121.522 120.500 0.052 0.000 2.073 8 R HA -0.045 4.286 4.340 -0.015 0.000 0.234 8 R C 2.622 178.947 176.300 0.042 0.000 1.134 8 R CA 1.513 57.636 56.100 0.038 0.000 0.952 8 R CB -0.485 29.828 30.300 0.022 0.000 0.850 8 R HN 0.385 nan 8.270 nan 0.000 0.433 9 A N -0.286 122.565 122.820 0.051 0.000 1.969 9 A HA -0.205 4.106 4.320 -0.015 0.000 0.218 9 A C 1.902 179.523 177.584 0.062 0.000 1.169 9 A CA 1.736 53.801 52.037 0.046 0.000 0.635 9 A CB -0.706 18.321 19.000 0.046 0.000 0.810 9 A HN 0.626 nan 8.150 nan 0.000 0.445 10 H N -0.209 118.862 119.070 0.001 0.000 2.357 10 H HA 0.062 4.609 4.556 -0.014 0.000 0.301 10 H C 1.690 177.018 175.328 0.001 0.000 1.082 10 H CA 1.790 57.839 56.048 0.002 0.000 1.342 10 H CB -0.216 29.547 29.762 0.001 0.000 1.389 10 H HN 0.356 nan 8.280 nan 0.000 0.511 11 L N -0.274 120.929 121.223 -0.033 0.000 2.056 11 L HA -0.143 4.187 4.340 -0.015 0.000 0.207 11 L C 2.443 179.260 176.870 -0.089 0.000 1.078 11 L CA 0.911 55.705 54.840 -0.077 0.000 0.749 11 L CB -0.343 41.717 42.059 0.001 0.000 0.901 11 L HN 0.311 nan 8.230 nan 0.000 0.433 12 L N -0.803 120.388 121.223 -0.052 0.000 2.093 12 L HA -0.224 4.107 4.340 -0.015 0.000 0.208 12 L C 2.511 179.346 176.870 -0.059 0.000 1.085 12 L CA 0.856 55.670 54.840 -0.043 0.000 0.755 12 L CB -0.342 41.705 42.059 -0.020 0.000 0.904 12 L HN 0.256 nan 8.230 nan 0.000 0.435 13 L N -0.139 121.036 121.223 -0.080 0.000 2.109 13 L HA -0.185 4.145 4.340 -0.015 0.000 0.207 13 L C 2.577 179.378 176.870 -0.114 0.000 1.086 13 L CA 1.653 56.446 54.840 -0.079 0.000 0.760 13 L CB -0.463 41.558 42.059 -0.063 0.000 0.910 13 L HN 0.087 nan 8.230 nan 0.000 0.437 14 K N -0.291 119.986 120.400 -0.206 0.000 2.032 14 K HA -0.233 4.077 4.320 -0.015 0.000 0.209 14 K C 1.994 178.536 176.600 -0.097 0.000 1.048 14 K CA 2.051 58.225 56.287 -0.187 0.000 0.927 14 K CB -0.087 32.252 32.500 -0.269 0.000 0.712 14 K HN 0.479 nan 8.250 nan 0.000 0.441 15 E N 0.257 120.408 120.200 -0.082 0.000 2.150 15 E HA -0.178 4.163 4.350 -0.015 0.000 0.193 15 E C 1.997 178.579 176.600 -0.030 0.000 0.985 15 E CA 0.921 57.291 56.400 -0.049 0.000 0.814 15 E CB 0.091 29.764 29.700 -0.044 0.000 0.752 15 E HN 0.218 nan 8.360 nan 0.000 0.466 16 K N 0.189 120.571 120.400 -0.030 0.000 2.097 16 K HA -0.155 4.156 4.320 -0.015 0.000 0.206 16 K C 1.933 178.532 176.600 -0.000 0.000 1.049 16 K CA 1.121 57.403 56.287 -0.010 0.000 0.933 16 K CB 0.146 32.641 32.500 -0.009 0.000 0.717 16 K HN 0.049 nan 8.250 nan 0.000 0.442 17 M N 0.429 120.021 119.600 -0.012 0.000 2.236 17 M HA -0.050 4.421 4.480 -0.015 0.000 0.266 17 M C 2.121 178.428 176.300 0.011 0.000 1.070 17 M CA 1.288 56.588 55.300 0.000 0.000 1.137 17 M CB -0.517 32.077 32.600 -0.010 0.000 1.378 17 M HN 0.316 nan 8.290 nan 0.000 0.426 18 M N 0.207 119.807 119.600 0.000 0.000 2.541 18 M HA 0.117 4.588 4.480 -0.015 0.000 0.252 18 M C 0.906 177.220 176.300 0.024 0.000 1.125 18 M CA 0.165 55.472 55.300 0.012 0.000 1.091 18 M CB -0.379 32.216 32.600 -0.007 0.000 1.420 18 M HN 0.016 nan 8.290 nan 0.000 0.486 19 R N 1.725 122.237 120.500 0.020 0.000 2.774 19 R HA 0.368 4.698 4.340 -0.015 0.000 0.269 19 R C -0.334 175.996 176.300 0.049 0.000 1.068 19 R CA -0.692 55.426 56.100 0.030 0.000 1.180 19 R CB 0.527 30.839 30.300 0.021 0.000 1.077 19 R HN 0.377 nan 8.270 nan 0.000 0.513 20 L N 2.182 123.440 121.223 0.059 0.000 2.584 20 L HA 0.100 4.431 4.340 -0.015 0.000 0.272 20 L C 1.070 177.982 176.870 0.070 0.000 1.195 20 L CA 1.840 56.722 54.840 0.069 0.000 0.920 20 L CB 0.309 42.410 42.059 0.071 0.000 1.173 20 L HN 1.085 nan 8.230 nan 0.000 0.489 21 G N 2.770 111.607 108.800 0.061 0.000 2.179 21 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.260 21 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.260 21 G C 0.892 175.827 174.900 0.058 0.000 0.977 21 G CA 0.412 45.545 45.100 0.056 0.000 0.641 21 G HN 1.113 nan 8.290 nan 0.000 0.533 22 G N -0.254 108.579 108.800 0.055 0.000 2.501 22 G HA2 -0.035 3.916 3.960 -0.015 0.000 0.220 22 G HA3 -0.035 3.916 3.960 -0.015 0.000 0.220 22 G C 1.485 176.410 174.900 0.042 0.000 1.114 22 G CA 1.235 46.364 45.100 0.048 0.000 0.757 22 G HN 0.582 nan 8.290 nan 0.000 0.559 23 R N -0.763 119.760 120.500 0.038 0.000 2.362 23 R HA 0.301 4.632 4.340 -0.015 0.000 0.227 23 R C 0.175 176.493 176.300 0.029 0.000 0.905 23 R CA -0.395 55.724 56.100 0.032 0.000 1.067 23 R CB 0.197 30.515 30.300 0.029 0.000 1.078 23 R HN 0.255 nan 8.270 nan 0.000 0.516 24 L N 2.023 123.266 121.223 0.033 0.000 2.499 24 L HA 0.063 4.394 4.340 -0.015 0.000 0.273 24 L C 0.113 177.011 176.870 0.047 0.000 1.195 24 L CA -0.031 54.828 54.840 0.033 0.000 0.882 24 L CB 0.802 42.882 42.059 0.035 0.000 1.133 24 L HN -0.166 nan 8.230 nan 0.000 0.483 25 V N 5.145 125.085 119.914 0.043 0.000 2.432 25 V HA 0.155 4.266 4.120 -0.015 0.000 0.271 25 V C 0.321 176.457 176.094 0.071 0.000 1.046 25 V CA -0.505 61.825 62.300 0.050 0.000 0.945 25 V CB 1.365 33.211 31.823 0.038 0.000 0.992 25 V HN 0.353 nan 8.190 nan 0.000 0.471 26 L N 5.692 126.964 121.223 0.082 0.000 2.350 26 L HA 0.408 4.739 4.340 -0.015 0.000 0.275 26 L C 0.451 177.370 176.870 0.081 0.000 1.099 26 L CA 0.062 54.965 54.840 0.104 0.000 0.808 26 L CB 1.336 43.462 42.059 0.110 0.000 1.149 26 L HN 0.887 nan 8.230 nan 0.000 0.442 27 N N -0.400 118.353 118.700 0.088 0.000 2.379 27 N HA 0.111 4.841 4.740 -0.015 0.000 0.260 27 N C 0.964 176.501 175.510 0.045 0.000 1.254 27 N CA 0.172 53.258 53.050 0.060 0.000 0.958 27 N CB 0.077 38.600 38.487 0.060 0.000 1.208 27 N HN 0.647 nan 8.380 nan 0.000 0.532 28 T N -2.542 112.028 114.554 0.027 0.000 2.915 28 T HA -0.137 4.204 4.350 -0.015 0.000 0.269 28 T C 1.488 176.188 174.700 0.000 0.000 1.071 28 T CA 1.257 63.365 62.100 0.014 0.000 1.132 28 T CB -0.274 68.598 68.868 0.007 0.000 0.878 28 T HN 0.501 nan 8.240 nan 0.000 0.479 29 K N 0.972 121.369 120.400 -0.006 0.000 2.025 29 K HA 0.002 4.313 4.320 -0.015 0.000 0.207 29 K C 2.445 179.018 176.600 -0.045 0.000 1.049 29 K CA 1.558 57.824 56.287 -0.035 0.000 0.933 29 K CB -0.164 32.311 32.500 -0.042 0.000 0.714 29 K HN 0.560 nan 8.250 nan 0.000 0.438 30 E N 0.062 120.261 120.200 -0.001 0.000 2.106 30 E HA -0.160 4.180 4.350 -0.015 0.000 0.192 30 E C 1.858 178.476 176.600 0.030 0.000 0.984 30 E CA 0.869 57.285 56.400 0.026 0.000 0.806 30 E CB 0.045 29.832 29.700 0.145 0.000 0.750 30 E HN 0.260 nan 8.360 nan 0.000 0.458 31 E N 0.682 120.903 120.200 0.035 0.000 2.118 31 E HA -0.182 4.159 4.350 -0.015 0.000 0.195 31 E C 2.078 178.683 176.600 0.008 0.000 0.992 31 E CA 0.593 57.012 56.400 0.032 0.000 0.804 31 E CB -0.103 29.615 29.700 0.030 0.000 0.741 31 E HN 0.227 nan 8.360 nan 0.000 0.458 32 L N 0.502 121.716 121.223 -0.016 0.000 2.072 32 L HA -0.065 4.266 4.340 -0.015 0.000 0.205 32 L C 2.248 179.083 176.870 -0.058 0.000 1.079 32 L CA 1.536 56.355 54.840 -0.035 0.000 0.752 32 L CB -1.021 41.010 42.059 -0.047 0.000 0.906 32 L HN -0.017 nan 8.230 nan 0.000 0.436 33 A N -0.164 122.600 122.820 -0.093 0.000 1.898 33 A HA -0.260 4.051 4.320 -0.015 0.000 0.216 33 A C 2.114 179.652 177.584 -0.077 0.000 1.181 33 A CA 1.749 53.696 52.037 -0.150 0.000 0.620 33 A CB -0.848 17.991 19.000 -0.268 0.000 0.819 33 A HN 0.613 nan 8.150 nan 0.000 0.442 34 N N -0.406 118.286 118.700 -0.012 0.000 2.104 34 N HA -0.224 4.507 4.740 -0.015 0.000 0.190 34 N C 1.863 177.403 175.510 0.050 0.000 1.024 34 N CA 1.671 54.753 53.050 0.053 0.000 0.853 34 N CB -0.208 38.332 38.487 0.088 0.000 1.008 34 N HN 0.685 nan 8.380 nan 0.000 0.424 35 E N 0.434 120.649 120.200 0.025 0.000 2.077 35 E HA -0.164 4.177 4.350 -0.015 0.000 0.193 35 E C 2.057 178.668 176.600 0.018 0.000 0.989 35 E CA 0.905 57.319 56.400 0.023 0.000 0.800 35 E CB 0.135 29.841 29.700 0.010 0.000 0.746 35 E HN 0.414 nan 8.360 nan 0.000 0.452 36 R N -0.019 120.479 120.500 -0.003 0.000 2.075 36 R HA -0.088 4.243 4.340 -0.015 0.000 0.226 36 R C 2.560 178.870 176.300 0.016 0.000 1.114 36 R CA 0.733 56.828 56.100 -0.008 0.000 0.972 36 R CB -0.388 29.887 30.300 -0.043 0.000 0.869 36 R HN 0.174 nan 8.270 nan 0.000 0.437 37 L N 0.884 122.121 121.223 0.022 0.000 1.989 37 L HA -0.165 4.166 4.340 -0.015 0.000 0.211 37 L C 2.139 179.096 176.870 0.144 0.000 1.071 37 L CA 1.847 56.736 54.840 0.083 0.000 0.749 37 L CB -0.306 41.806 42.059 0.089 0.000 0.890 37 L HN 0.101 nan 8.230 nan 0.000 0.431 38 M N -1.132 118.547 119.600 0.131 0.000 2.159 38 M HA -0.144 4.327 4.480 -0.015 0.000 0.263 38 M C 2.210 178.558 176.300 0.080 0.000 1.063 38 M CA 1.832 57.203 55.300 0.119 0.000 1.110 38 M CB -1.685 30.971 32.600 0.095 0.000 1.374 38 M HN 0.307 nan 8.290 nan 0.000 0.411 39 T N 1.574 116.165 114.554 0.062 0.000 2.684 39 T HA -0.116 4.225 4.350 -0.015 0.000 0.267 39 T C 2.027 176.763 174.700 0.060 0.000 1.036 39 T CA 1.213 63.342 62.100 0.048 0.000 1.148 39 T CB -0.311 68.577 68.868 0.033 0.000 0.863 39 T HN 0.318 nan 8.240 nan 0.000 0.436 40 L N 0.534 121.804 121.223 0.077 0.000 2.093 40 L HA -0.035 4.296 4.340 -0.015 0.000 0.208 40 L C 2.634 179.577 176.870 0.121 0.000 1.085 40 L CA 1.231 56.127 54.840 0.094 0.000 0.755 40 L CB -0.430 41.689 42.059 0.100 0.000 0.904 40 L HN 0.204 nan 8.230 nan 0.000 0.435 41 K N 1.046 121.529 120.400 0.138 0.000 2.001 41 K HA -0.168 4.143 4.320 -0.015 0.000 0.208 41 K C 2.151 178.795 176.600 0.073 0.000 1.048 41 K CA 1.462 57.827 56.287 0.130 0.000 0.932 41 K CB -0.129 32.446 32.500 0.125 0.000 0.715 41 K HN 0.126 nan 8.250 nan 0.000 0.437 42 I N 1.380 121.979 120.570 0.048 0.000 2.163 42 I HA -0.307 3.854 4.170 -0.015 0.000 0.243 42 I C 2.520 178.656 176.117 0.031 0.000 1.085 42 I CA 1.421 62.735 61.300 0.022 0.000 1.347 42 I CB -0.371 37.638 38.000 0.015 0.000 1.044 42 I HN 0.325 nan 8.210 nan 0.000 0.408 43 A N -0.099 122.749 122.820 0.046 0.000 1.908 43 A HA -0.275 4.036 4.320 -0.015 0.000 0.218 43 A C 2.271 179.893 177.584 0.064 0.000 1.181 43 A CA 1.992 54.057 52.037 0.048 0.000 0.627 43 A CB -0.627 18.404 19.000 0.051 0.000 0.818 43 A HN 0.471 nan 8.150 nan 0.000 0.445 44 E N -1.067 119.189 120.200 0.092 0.000 2.106 44 E HA -0.113 4.228 4.350 -0.015 0.000 0.192 44 E C 2.092 178.770 176.600 0.131 0.000 0.984 44 E CA 1.131 57.609 56.400 0.130 0.000 0.806 44 E CB -0.147 29.662 29.700 0.181 0.000 0.750 44 E HN 0.664 nan 8.360 nan 0.000 0.458 45 M N 0.050 119.702 119.600 0.088 0.000 2.200 45 M HA -0.133 4.338 4.480 -0.015 0.000 0.265 45 M C 2.072 178.350 176.300 -0.036 0.000 1.066 45 M CA 0.988 56.293 55.300 0.008 0.000 1.127 45 M CB 0.068 32.635 32.600 -0.056 0.000 1.379 45 M HN -0.141 nan 8.290 nan 0.000 0.420 46 K N 0.645 121.039 120.400 -0.010 0.000 2.044 46 K HA -0.213 4.098 4.320 -0.015 0.000 0.210 46 K C 1.762 178.363 176.600 0.002 0.000 1.049 46 K CA 1.644 57.923 56.287 -0.012 0.000 0.927 46 K CB -0.402 32.099 32.500 0.001 0.000 0.713 46 K HN 0.162 nan 8.250 nan 0.000 0.443 47 E N 0.029 120.246 120.200 0.030 0.000 2.077 47 E HA -0.086 4.255 4.350 -0.015 0.000 0.193 47 E C 1.648 178.279 176.600 0.051 0.000 0.989 47 E CA 1.530 57.956 56.400 0.044 0.000 0.800 47 E CB -0.306 29.431 29.700 0.061 0.000 0.746 47 E HN 0.266 nan 8.360 nan 0.000 0.452 48 A N -0.013 122.849 122.820 0.070 0.000 1.969 48 A HA -0.094 4.217 4.320 -0.015 0.000 0.218 48 A C 2.209 179.790 177.584 -0.005 0.000 1.169 48 A CA 1.501 53.593 52.037 0.093 0.000 0.635 48 A CB -0.469 18.671 19.000 0.233 0.000 0.810 48 A HN 0.350 nan 8.150 nan 0.000 0.445 49 M N -1.411 118.151 119.600 -0.063 0.000 2.229 49 M HA -0.072 4.398 4.480 -0.015 0.000 0.264 49 M C 2.304 178.586 176.300 -0.029 0.000 1.063 49 M CA 1.481 56.736 55.300 -0.076 0.000 1.114 49 M CB -0.172 32.373 32.600 -0.093 0.000 1.387 49 M HN 0.481 nan 8.290 nan 0.000 0.420 50 R N 0.176 120.672 120.500 -0.007 0.000 2.057 50 R HA -0.120 4.211 4.340 -0.015 0.000 0.229 50 R C 2.164 178.474 176.300 0.016 0.000 1.136 50 R CA 2.074 58.178 56.100 0.005 0.000 0.952 50 R CB -0.234 30.073 30.300 0.012 0.000 0.848 50 R HN 0.430 nan 8.270 nan 0.000 0.430 51 T N -2.029 112.543 114.554 0.030 0.000 3.057 51 T HA 0.170 4.510 4.350 -0.015 0.000 0.254 51 T C 1.288 176.018 174.700 0.049 0.000 1.094 51 T CA 0.477 62.601 62.100 0.041 0.000 1.088 51 T CB 0.071 68.970 68.868 0.051 0.000 0.934 51 T HN 0.384 nan 8.240 nan 0.000 0.497 52 L N -0.801 120.453 121.223 0.052 0.000 4.813 52 L HA -0.134 4.197 4.340 -0.015 0.000 0.434 52 L C -0.086 176.854 176.870 0.117 0.000 1.106 52 L CA 0.216 55.099 54.840 0.071 0.000 0.991 52 L CB -1.868 40.222 42.059 0.053 0.000 2.005 52 L HN 0.434 nan 8.230 nan 0.000 0.817 53 I N 0.913 121.555 120.570 0.119 0.000 2.278 53 I HA 0.110 4.271 4.170 -0.015 0.000 0.300 53 I C -0.030 176.218 176.117 0.218 0.000 1.174 53 I CA 0.301 61.679 61.300 0.130 0.000 1.347 53 I CB 0.075 38.126 38.000 0.086 0.000 1.473 53 I HN 0.038 nan 8.210 nan 0.000 0.595 54 F N 9.127 129.103 119.950 0.044 0.000 2.513 54 F HA 0.482 4.991 4.527 -0.030 0.000 0.358 54 F C -2.038 173.812 175.800 0.085 0.000 1.118 54 F CA -2.808 55.230 58.000 0.062 0.000 1.037 54 F CB 1.375 40.403 39.000 0.047 0.000 1.276 54 F HN 0.173 nan 8.300 nan 0.000 0.446 55 P HA -0.152 nan 4.420 nan 0.000 0.216 55 P C -1.563 175.614 177.300 -0.204 0.000 1.157 55 P CA 1.912 64.904 63.100 -0.179 0.000 0.880 55 P CB -0.675 30.978 31.700 -0.079 0.000 0.791 56 P HA -0.114 nan 4.420 nan 0.000 0.222 56 P C 1.495 178.748 177.300 -0.077 0.000 1.147 56 P CA 1.734 64.697 63.100 -0.227 0.000 0.790 56 P CB -0.653 30.849 31.700 -0.330 0.000 0.780 57 S N -2.780 112.902 115.700 -0.031 0.000 2.527 57 S HA 0.103 4.564 4.470 -0.015 0.000 0.222 57 S C 0.890 175.534 174.600 0.072 0.000 0.985 57 S CA 0.184 58.452 58.200 0.113 0.000 0.921 57 S CB -0.760 62.600 63.200 0.268 0.000 0.772 57 S HN 0.012 nan 8.310 nan 0.000 0.529 58 M N 1.486 121.110 119.600 0.040 0.000 2.471 58 M HA 0.347 4.818 4.480 -0.015 0.000 0.309 58 M C 0.329 176.665 176.300 0.059 0.000 1.186 58 M CA -0.753 54.583 55.300 0.060 0.000 1.008 58 M CB 0.558 33.188 32.600 0.050 0.000 1.551 58 M HN 0.142 nan 8.290 nan 0.000 0.477 59 H N 1.142 120.205 119.070 -0.011 0.000 2.964 59 H HA -0.043 4.507 4.556 -0.010 0.000 0.328 59 H C 0.246 175.556 175.328 -0.031 0.000 1.030 59 H CA 0.650 56.664 56.048 -0.058 0.000 1.445 59 H CB 0.576 30.283 29.762 -0.091 0.000 1.449 59 H HN 0.675 nan 8.280 nan 0.000 0.581 60 F N 5.659 125.499 119.950 -0.184 0.000 2.192 60 F HA -0.276 4.240 4.527 -0.018 0.000 0.301 60 F C 1.289 177.231 175.800 0.238 0.000 1.079 60 F CA 1.181 59.164 58.000 -0.028 0.000 1.303 60 F CB -0.311 38.608 39.000 -0.135 0.000 1.024 60 F HN 0.434 nan 8.300 nan 0.000 0.494 61 F N 0.392 120.479 119.950 0.227 0.000 2.126 61 F HA -0.208 4.318 4.527 -0.003 0.000 0.299 61 F C 2.442 178.173 175.800 -0.115 0.000 1.096 61 F CA 1.373 59.356 58.000 -0.028 0.000 1.255 61 F CB -1.576 37.434 39.000 0.017 0.000 0.997 61 F HN 0.069 nan 8.300 nan 0.000 0.479 62 Q N -0.555 119.336 119.800 0.153 0.000 2.331 62 Q HA 0.189 4.519 4.340 -0.015 0.000 0.203 62 Q C 2.204 178.226 176.000 0.036 0.000 0.944 62 Q CA 1.084 56.944 55.803 0.095 0.000 0.892 62 Q CB -0.464 28.319 28.738 0.075 0.000 0.983 62 Q HN 0.314 nan 8.270 nan 0.000 0.482 63 A N 0.209 122.984 122.820 -0.075 0.000 2.081 63 A HA -0.039 4.272 4.320 -0.015 0.000 0.214 63 A C 1.860 179.246 177.584 -0.330 0.000 1.158 63 A CA 0.664 52.592 52.037 -0.182 0.000 0.724 63 A CB -0.202 18.755 19.000 -0.071 0.000 0.826 63 A HN 0.211 nan 8.150 nan 0.000 0.463 64 K N 0.480 120.613 120.400 -0.444 0.000 2.020 64 K HA -0.300 4.010 4.320 -0.015 0.000 0.212 64 K C 1.924 178.359 176.600 -0.276 0.000 1.050 64 K CA 2.240 58.217 56.287 -0.517 0.000 0.929 64 K CB -0.452 31.590 32.500 -0.764 0.000 0.714 64 K HN 0.841 nan 8.250 nan 0.000 0.443 65 H N -0.451 118.494 119.070 -0.209 0.000 2.456 65 H HA -0.070 4.477 4.556 -0.015 0.000 0.296 65 H C 1.922 177.176 175.328 -0.123 0.000 1.079 65 H CA 1.539 57.506 56.048 -0.134 0.000 1.322 65 H CB -0.331 29.374 29.762 -0.095 0.000 1.388 65 H HN 0.179 nan 8.280 nan 0.000 0.538 66 L N 0.028 120.840 121.223 -0.686 0.000 2.131 66 L HA -0.011 4.320 4.340 -0.015 0.000 0.206 66 L C 2.407 179.084 176.870 -0.322 0.000 1.087 66 L CA 0.773 55.344 54.840 -0.448 0.000 0.767 66 L CB -0.234 41.564 42.059 -0.435 0.000 0.917 66 L HN 0.314 nan 8.230 nan 0.000 0.441 67 I N -0.129 120.182 120.570 -0.432 0.000 2.361 67 I HA -0.257 3.904 4.170 -0.015 0.000 0.251 67 I C 2.209 177.910 176.117 -0.694 0.000 1.133 67 I CA 1.295 62.183 61.300 -0.687 0.000 1.413 67 I CB -0.226 37.284 38.000 -0.817 0.000 1.073 67 I HN 0.284 nan 8.210 nan 0.000 0.424 68 E N 0.507 120.409 120.200 -0.496 0.000 2.274 68 E HA -0.133 4.208 4.350 -0.015 0.000 0.194 68 E C 1.884 178.468 176.600 -0.027 0.000 0.996 68 E CA 0.536 56.768 56.400 -0.281 0.000 0.840 68 E CB 0.087 29.728 29.700 -0.099 0.000 0.772 68 E HN 0.378 nan 8.360 nan 0.000 0.491 69 R N 0.205 120.673 120.500 -0.053 0.000 2.317 69 R HA 0.114 4.445 4.340 -0.015 0.000 0.208 69 R C 0.424 176.756 176.300 0.052 0.000 0.914 69 R CA -0.094 56.017 56.100 0.018 0.000 1.060 69 R CB 0.579 30.883 30.300 0.007 0.000 1.015 69 R HN -0.131 nan 8.270 nan 0.000 0.498 70 S N 0.332 116.071 115.700 0.064 0.000 2.475 70 S HA 0.062 4.523 4.470 -0.015 0.000 0.281 70 S C 1.099 175.821 174.600 0.203 0.000 1.198 70 S CA -0.767 57.520 58.200 0.144 0.000 1.063 70 S CB 1.160 64.464 63.200 0.173 0.000 0.972 70 S HN 0.113 nan 8.310 nan 0.000 0.486 71 Q N 3.493 123.393 119.800 0.168 0.000 2.170 71 Q HA -0.077 4.254 4.340 -0.015 0.000 0.203 71 Q C 2.149 178.252 176.000 0.171 0.000 0.976 71 Q CA 1.153 57.040 55.803 0.140 0.000 0.858 71 Q CB -0.642 28.160 28.738 0.107 0.000 0.907 71 Q HN 0.700 nan 8.270 nan 0.000 0.433 72 V N 0.829 120.897 119.914 0.257 0.000 2.307 72 V HA -0.229 3.882 4.120 -0.015 0.000 0.245 72 V C 2.044 178.340 176.094 0.337 0.000 1.045 72 V CA 1.744 64.235 62.300 0.317 0.000 1.024 72 V CB -0.778 31.304 31.823 0.432 0.000 0.651 72 V HN 0.195 nan 8.190 nan 0.000 0.449 73 F N 2.014 122.118 119.950 0.256 0.000 2.091 73 F HA -0.285 4.232 4.527 -0.016 0.000 0.299 73 F C 2.285 178.098 175.800 0.021 0.000 1.103 73 F CA 2.313 60.384 58.000 0.118 0.000 1.228 73 F CB -0.664 38.274 39.000 -0.103 0.000 0.984 73 F HN 0.249 nan 8.300 nan 0.000 0.477 74 N N 0.595 119.298 118.700 0.005 0.000 2.061 74 N HA -0.250 4.481 4.740 -0.015 0.000 0.193 74 N C 1.868 177.297 175.510 -0.135 0.000 1.030 74 N CA 2.444 55.428 53.050 -0.109 0.000 0.856 74 N CB -0.481 38.019 38.487 0.021 0.000 1.023 74 N HN 0.475 nan 8.380 nan 0.000 0.424 75 I N 0.023 120.575 120.570 -0.030 0.000 2.286 75 I HA -0.248 3.913 4.170 -0.015 0.000 0.248 75 I C 1.840 177.962 176.117 0.008 0.000 1.115 75 I CA 0.827 62.147 61.300 0.034 0.000 1.392 75 I CB -0.166 37.871 38.000 0.061 0.000 1.065 75 I HN 0.240 nan 8.210 nan 0.000 0.418 76 L N -0.303 120.846 121.223 -0.122 0.000 2.217 76 L HA -0.131 4.200 4.340 -0.015 0.000 0.211 76 L C 2.662 179.294 176.870 -0.396 0.000 1.107 76 L CA 0.612 55.310 54.840 -0.237 0.000 0.783 76 L CB -0.590 41.400 42.059 -0.116 0.000 0.919 76 L HN 0.181 nan 8.230 nan 0.000 0.442 77 R N 0.152 120.345 120.500 -0.512 0.000 2.091 77 R HA -0.119 4.212 4.340 -0.015 0.000 0.238 77 R C 2.124 178.229 176.300 -0.324 0.000 1.136 77 R CA 1.557 57.357 56.100 -0.500 0.000 0.959 77 R CB -0.603 29.368 30.300 -0.548 0.000 0.856 77 R HN 0.398 nan 8.270 nan 0.000 0.437 78 M N -0.323 119.142 119.600 -0.224 0.000 2.319 78 M HA -0.014 4.457 4.480 -0.015 0.000 0.265 78 M C 1.227 177.337 176.300 -0.317 0.000 1.068 78 M CA 0.597 55.823 55.300 -0.124 0.000 1.118 78 M CB -0.019 32.644 32.600 0.105 0.000 1.395 78 M HN 0.050 nan 8.290 nan 0.000 0.435 79 M N 3.278 122.493 119.600 -0.641 0.000 2.246 79 M HA 0.114 4.585 4.480 -0.015 0.000 0.350 79 M C -2.029 173.905 176.300 -0.610 0.000 1.406 79 M CA -1.687 52.896 55.300 -1.195 0.000 1.089 79 M CB 0.575 32.534 32.600 -1.070 0.000 1.782 79 M HN -0.218 nan 8.290 nan 0.000 0.457 80 P HA 0.064 nan 4.420 nan 0.000 0.269 80 P C -1.018 176.357 177.300 0.126 0.000 1.263 80 P CA 0.334 63.376 63.100 -0.098 0.000 0.813 80 P CB 0.117 31.746 31.700 -0.118 0.000 0.868 81 K N 2.237 122.622 120.400 -0.026 0.000 2.393 81 K HA 0.173 4.484 4.320 -0.015 0.000 0.193 81 K C 1.450 178.071 176.600 0.035 0.000 1.026 81 K CA 0.548 56.743 56.287 -0.153 0.000 1.064 81 K CB 0.059 32.254 32.500 -0.510 0.000 0.833 81 K HN 0.686 nan 8.250 nan 0.000 0.521 82 G N 1.277 110.165 108.800 0.148 0.000 2.972 82 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.265 82 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.265 82 G C -0.566 174.477 174.900 0.239 0.000 1.506 82 G CA -0.263 44.843 45.100 0.010 0.000 1.016 82 G HN 0.438 nan 8.290 nan 0.000 0.563 83 A N -0.182 122.743 122.820 0.175 0.000 2.374 83 A HA 1.004 5.314 4.320 -0.015 0.000 0.317 83 A C 0.106 177.815 177.584 0.208 0.000 1.094 83 A CA 0.824 53.036 52.037 0.293 0.000 0.765 83 A CB 1.660 20.922 19.000 0.438 0.000 1.268 83 A HN 2.423 nan 8.150 nan 0.000 0.438 84 A N 1.376 124.283 122.820 0.146 0.000 2.260 84 A HA 0.575 4.886 4.320 -0.015 0.000 0.312 84 A C 0.005 177.572 177.584 -0.029 0.000 1.321 84 A CA -0.253 51.854 52.037 0.117 0.000 0.928 84 A CB -0.035 19.047 19.000 0.137 0.000 1.158 84 A HN 0.765 nan 8.150 nan 0.000 0.542 85 L N 1.044 122.285 121.223 0.031 0.000 2.590 85 L HA 0.222 4.553 4.340 -0.015 0.000 0.227 85 L C 0.600 177.441 176.870 -0.048 0.000 1.099 85 L CA 1.084 55.911 54.840 -0.022 0.000 0.872 85 L CB -0.653 41.442 42.059 0.060 0.000 1.088 85 L HN 0.838 nan 8.230 nan 0.000 0.479 86 H N 0.029 119.046 119.070 -0.088 0.000 2.866 86 H HA 0.667 5.217 4.556 -0.010 0.000 0.287 86 H C -1.213 174.063 175.328 -0.087 0.000 1.106 86 H CA -0.260 55.715 56.048 -0.122 0.000 1.396 86 H CB 0.325 30.012 29.762 -0.124 0.000 1.469 86 H HN -0.081 nan 8.280 nan 0.000 0.500 87 L N 3.325 124.404 121.223 -0.239 0.000 2.415 87 L HA 0.426 4.756 4.340 -0.015 0.000 0.256 87 L C -0.644 176.019 176.870 -0.345 0.000 1.010 87 L CA -1.048 53.713 54.840 -0.132 0.000 0.826 87 L CB 2.524 44.489 42.059 -0.158 0.000 1.405 87 L HN 0.603 nan 8.230 nan 0.000 0.410 88 H N 0.404 119.521 119.070 0.079 0.000 2.492 88 H HA 0.132 4.678 4.556 -0.017 0.000 0.345 88 H C -0.309 175.083 175.328 0.107 0.000 1.136 88 H CA -0.612 55.482 56.048 0.077 0.000 1.202 88 H CB 2.307 32.157 29.762 0.146 0.000 1.524 88 H HN 0.748 nan 8.280 nan 0.000 0.506 89 D N 2.079 122.595 120.400 0.193 0.000 2.191 89 D HA -0.236 4.395 4.640 -0.015 0.000 0.190 89 D C 1.395 177.860 176.300 0.274 0.000 1.007 89 D CA 1.707 55.839 54.000 0.221 0.000 0.865 89 D CB -0.295 40.665 40.800 0.268 0.000 0.929 89 D HN 0.687 nan 8.370 nan 0.000 0.447 90 I N -4.657 116.080 120.570 0.279 0.000 3.762 90 I HA 0.611 4.772 4.170 -0.015 0.000 0.333 90 I C 1.056 177.351 176.117 0.298 0.000 1.566 90 I CA -0.365 61.053 61.300 0.197 0.000 1.129 90 I CB 0.753 38.795 38.000 0.069 0.000 1.218 90 I HN 0.033 nan 8.210 nan 0.000 0.456 91 G N 1.864 110.873 108.800 0.347 0.000 3.735 91 G HA2 0.327 4.278 3.960 -0.015 0.000 0.283 91 G HA3 0.327 4.278 3.960 -0.015 0.000 0.283 91 G C 0.881 175.910 174.900 0.214 0.000 1.007 91 G CA -0.024 45.213 45.100 0.229 0.000 0.821 91 G HN 0.571 nan 8.290 nan 0.000 0.505 92 I N -2.701 118.029 120.570 0.266 0.000 4.082 92 I HA 0.453 4.614 4.170 -0.015 0.000 0.337 92 I C -0.734 175.458 176.117 0.125 0.000 1.352 92 I CA -0.220 61.221 61.300 0.234 0.000 1.097 92 I CB 0.940 39.035 38.000 0.159 0.000 1.048 92 I HN -0.233 nan 8.210 nan 0.000 0.393 93 V N 1.400 121.326 119.914 0.021 0.000 2.531 93 V HA 0.285 4.396 4.120 -0.015 0.000 0.301 93 V C 0.324 176.445 176.094 0.046 0.000 1.034 93 V CA -0.449 61.770 62.300 -0.134 0.000 0.865 93 V CB 1.747 33.214 31.823 -0.595 0.000 0.995 93 V HN 0.223 nan 8.190 nan 0.000 0.424 94 T N 6.464 121.045 114.554 0.046 0.000 2.905 94 T HA -0.003 4.338 4.350 -0.015 0.000 0.299 94 T C 1.423 176.241 174.700 0.197 0.000 1.024 94 T CA 0.082 62.246 62.100 0.108 0.000 1.151 94 T CB 0.232 69.156 68.868 0.094 0.000 0.987 94 T HN 0.477 nan 8.240 nan 0.000 0.535 95 M N 1.972 121.685 119.600 0.189 0.000 2.374 95 M HA -0.061 4.410 4.480 -0.015 0.000 0.264 95 M C 1.891 178.340 176.300 0.248 0.000 1.067 95 M CA 0.978 56.429 55.300 0.252 0.000 1.103 95 M CB -1.174 31.576 32.600 0.249 0.000 1.402 95 M HN 0.658 nan 8.290 nan 0.000 0.444 96 D N -0.287 120.226 120.400 0.188 0.000 2.154 96 D HA -0.269 4.362 4.640 -0.015 0.000 0.190 96 D C 1.672 178.099 176.300 0.212 0.000 1.003 96 D CA 2.116 56.213 54.000 0.161 0.000 0.849 96 D CB -0.189 40.697 40.800 0.142 0.000 0.942 96 D HN 0.511 nan 8.370 nan 0.000 0.446 97 W N 0.656 122.003 121.300 0.077 0.000 2.374 97 W HA -0.077 4.573 4.660 -0.016 0.000 0.288 97 W C 1.817 178.409 176.519 0.122 0.000 1.218 97 W CA 0.906 58.300 57.345 0.083 0.000 1.245 97 W CB -0.247 29.245 29.460 0.053 0.000 1.126 97 W HN 0.035 nan 8.180 nan 0.000 0.545 98 L N -0.342 121.008 121.223 0.212 0.000 2.046 98 L HA -0.241 4.090 4.340 -0.015 0.000 0.208 98 L C 2.149 179.024 176.870 0.008 0.000 1.077 98 L CA 1.499 56.363 54.840 0.040 0.000 0.747 98 L CB -1.028 41.165 42.059 0.222 0.000 0.896 98 L HN -0.078 nan 8.230 nan 0.000 0.432 99 V N -0.782 119.186 119.914 0.091 0.000 2.273 99 V HA -0.159 3.951 4.120 -0.015 0.000 0.242 99 V C 2.563 178.711 176.094 0.090 0.000 1.035 99 V CA 1.309 63.624 62.300 0.025 0.000 1.013 99 V CB -0.555 31.224 31.823 -0.073 0.000 0.652 99 V HN 0.372 nan 8.190 nan 0.000 0.452 100 R N 0.221 120.771 120.500 0.084 0.000 2.115 100 R HA -0.094 4.237 4.340 -0.015 0.000 0.230 100 R C 2.074 178.403 176.300 0.049 0.000 1.111 100 R CA 1.349 57.509 56.100 0.100 0.000 0.976 100 R CB -0.565 29.755 30.300 0.033 0.000 0.870 100 R HN 0.553 nan 8.270 nan 0.000 0.445 101 N N 0.073 118.703 118.700 -0.117 0.000 2.513 101 N HA -0.050 4.681 4.740 -0.015 0.000 0.196 101 N C 1.758 177.145 175.510 -0.205 0.000 1.041 101 N CA 0.697 53.603 53.050 -0.239 0.000 0.916 101 N CB 0.173 38.306 38.487 -0.590 0.000 1.172 101 N HN -0.119 nan 8.380 nan 0.000 0.444 102 V N 1.438 121.118 119.914 -0.391 0.000 2.379 102 V HA -0.114 3.997 4.120 -0.015 0.000 0.245 102 V C 2.054 178.194 176.094 0.078 0.000 1.044 102 V CA 2.036 64.213 62.300 -0.206 0.000 1.036 102 V CB -0.909 30.714 31.823 -0.333 0.000 0.664 102 V HN 0.425 nan 8.190 nan 0.000 0.453 103 T N -1.433 113.124 114.554 0.005 0.000 3.007 103 T HA -0.139 4.202 4.350 -0.015 0.000 0.270 103 T C 1.491 176.140 174.700 -0.085 0.000 1.107 103 T CA 1.120 63.190 62.100 -0.050 0.000 1.118 103 T CB -0.361 68.434 68.868 -0.121 0.000 0.889 103 T HN 0.506 nan 8.240 nan 0.000 0.506 104 Y N 1.156 121.468 120.300 0.020 0.000 2.466 104 Y HA 0.281 4.821 4.550 -0.016 0.000 0.272 104 Y C 1.195 177.123 175.900 0.046 0.000 1.169 104 Y CA -0.560 57.557 58.100 0.028 0.000 1.285 104 Y CB 0.038 38.502 38.460 0.007 0.000 1.078 104 Y HN -0.005 nan 8.280 nan 0.000 0.523 105 R N 1.686 122.316 120.500 0.216 0.000 2.441 105 R HA 0.175 4.505 4.340 -0.015 0.000 0.284 105 R C -2.413 174.019 176.300 0.219 0.000 1.070 105 R CA -1.936 54.297 56.100 0.222 0.000 1.047 105 R CB -0.251 30.202 30.300 0.255 0.000 1.016 105 R HN -0.075 nan 8.270 nan 0.000 0.477 106 P HA -0.142 nan 4.420 nan 0.000 0.264 106 P C -0.605 176.676 177.300 -0.031 0.000 1.179 106 P CA 0.666 63.663 63.100 -0.172 0.000 0.763 106 P CB 0.318 31.792 31.700 -0.376 0.000 0.806 107 H N -3.052 116.091 119.070 0.122 0.000 3.257 107 H HA -0.156 4.391 4.556 -0.015 0.000 0.222 107 H C 0.315 175.614 175.328 -0.049 0.000 1.143 107 H CA 0.149 56.272 56.048 0.125 0.000 1.152 107 H CB -2.140 27.766 29.762 0.240 0.000 1.188 107 H HN 0.462 nan 8.280 nan 0.000 0.315 108 C N 3.025 122.189 119.300 -0.226 0.000 2.627 108 C HA 0.328 4.779 4.460 -0.015 0.000 0.404 108 C C 0.851 175.606 174.990 -0.392 0.000 1.340 108 C CA 0.159 58.777 59.018 -0.666 0.000 1.758 108 C CB -0.938 26.465 27.740 -0.562 0.000 2.501 108 C HN 0.359 nan 8.230 nan 0.000 0.588 109 H N 3.583 122.519 119.070 -0.223 0.000 2.524 109 H HA 0.658 5.205 4.556 -0.016 0.000 0.353 109 H C -0.134 175.248 175.328 0.090 0.000 1.136 109 H CA -0.370 55.681 56.048 0.005 0.000 1.193 109 H CB 1.388 31.167 29.762 0.029 0.000 1.558 109 H HN 0.723 nan 8.280 nan 0.000 0.515 110 I N 1.378 122.022 120.570 0.124 0.000 2.797 110 I HA 0.558 4.719 4.170 -0.015 0.000 0.307 110 I C -0.860 175.099 176.117 -0.263 0.000 1.033 110 I CA -0.533 60.582 61.300 -0.309 0.000 1.071 110 I CB 0.985 38.639 38.000 -0.577 0.000 1.255 110 I HN 0.719 nan 8.210 nan 0.000 0.445 111 c N 5.074 123.264 118.600 -0.683 0.000 3.321 111 c HA 0.634 5.195 4.570 -0.015 0.000 0.329 111 c C -1.952 171.608 174.090 -0.884 0.000 1.394 111 c CA -0.698 55.198 56.329 -0.721 0.000 1.291 111 c CB 1.553 43.308 42.510 -1.258 0.000 1.606 111 c HN 0.643 nan 8.230 nan 0.000 0.463 112 F N 2.321 122.111 119.950 -0.267 0.000 2.562 112 F HA 0.447 4.964 4.527 -0.016 0.000 0.319 112 F C 0.850 176.571 175.800 -0.132 0.000 1.154 112 F CA -0.288 57.626 58.000 -0.143 0.000 0.931 112 F CB 2.012 40.964 39.000 -0.080 0.000 1.198 112 F HN 0.657 nan 8.300 nan 0.000 0.444 113 T N 2.325 116.923 114.554 0.074 0.000 2.855 113 T HA 0.012 4.353 4.350 -0.015 0.000 0.322 113 T C -1.635 173.087 174.700 0.038 0.000 1.088 113 T CA -0.973 61.147 62.100 0.034 0.000 1.104 113 T CB 0.255 69.143 68.868 0.034 0.000 0.996 113 T HN 0.330 nan 8.240 nan 0.000 0.549 114 P HA -0.193 nan 4.420 nan 0.000 0.219 114 P C 1.403 178.709 177.300 0.010 0.000 1.153 114 P CA 1.359 64.461 63.100 0.003 0.000 0.865 114 P CB 0.070 31.767 31.700 -0.005 0.000 0.788 115 R N -2.300 118.207 120.500 0.013 0.000 2.276 115 R HA 0.130 4.461 4.340 -0.015 0.000 0.203 115 R C 1.360 177.682 176.300 0.038 0.000 1.017 115 R CA 0.887 56.995 56.100 0.014 0.000 1.010 115 R CB -0.297 30.001 30.300 -0.003 0.000 0.900 115 R HN 0.267 nan 8.270 nan 0.000 0.469 116 G N 0.770 109.618 108.800 0.081 0.000 2.159 116 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.227 116 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.227 116 G C 0.127 175.189 174.900 0.271 0.000 0.986 116 G CA -0.407 44.775 45.100 0.136 0.000 0.651 116 G HN 0.182 nan 8.290 nan 0.000 0.523 117 I N 1.594 122.284 120.570 0.200 0.000 2.452 117 I HA 0.291 4.451 4.170 -0.015 0.000 0.287 117 I C 1.294 177.548 176.117 0.228 0.000 1.079 117 I CA -0.311 61.113 61.300 0.207 0.000 1.387 117 I CB 1.025 39.067 38.000 0.070 0.000 1.404 117 I HN 0.317 nan 8.210 nan 0.000 0.522 118 M N 6.591 126.301 119.600 0.184 0.000 2.240 118 M HA 0.075 4.546 4.480 -0.015 0.000 0.317 118 M C -0.202 176.048 176.300 -0.082 0.000 1.087 118 M CA 0.966 56.135 55.300 -0.218 0.000 1.176 118 M CB 0.442 33.009 32.600 -0.055 0.000 1.439 118 M HN 0.716 nan 8.290 nan 0.000 0.452 119 Q N 2.580 122.123 119.800 -0.427 0.000 2.545 119 Q HA 0.391 4.722 4.340 -0.015 0.000 0.273 119 Q C -2.274 173.507 176.000 -0.365 0.000 0.975 119 Q CA -0.733 54.941 55.803 -0.214 0.000 0.876 119 Q CB 1.224 29.921 28.738 -0.068 0.000 1.472 119 Q HN 0.685 nan 8.270 nan 0.000 0.389 120 F N 0.830 120.837 119.950 0.095 0.000 2.603 120 F HA 0.805 5.323 4.527 -0.016 0.000 0.317 120 F C -0.344 175.490 175.800 0.057 0.000 1.066 120 F CA -0.766 57.311 58.000 0.130 0.000 0.941 120 F CB 2.464 41.464 39.000 -0.000 0.000 1.291 120 F HN 0.640 nan 8.300 nan 0.000 0.472 121 R N 1.416 121.939 120.500 0.037 0.000 2.560 121 R HA 0.448 4.779 4.340 -0.015 0.000 0.267 121 R C -2.374 173.794 176.300 -0.220 0.000 1.150 121 R CA -0.582 55.370 56.100 -0.246 0.000 0.997 121 R CB 0.581 30.274 30.300 -1.011 0.000 1.250 121 R HN 0.471 nan 8.270 nan 0.000 0.433 122 F N 3.335 123.285 119.950 0.001 0.000 2.420 122 F HA 0.767 5.284 4.527 -0.016 0.000 0.352 122 F C 0.502 176.208 175.800 -0.157 0.000 1.108 122 F CA 0.381 58.271 58.000 -0.183 0.000 1.162 122 F CB 2.040 40.504 39.000 -0.894 0.000 1.118 122 F HN 0.694 nan 8.300 nan 0.000 0.510 123 A N 3.412 126.273 122.820 0.068 0.000 2.566 123 A HA 0.565 4.876 4.320 -0.015 0.000 0.297 123 A C -1.813 175.801 177.584 0.050 0.000 1.059 123 A CA -0.492 51.511 52.037 -0.057 0.000 0.691 123 A CB 1.377 20.175 19.000 -0.338 0.000 1.282 123 A HN 0.775 nan 8.150 nan 0.000 0.401 124 H N 3.160 122.141 119.070 -0.147 0.000 3.096 124 H HA 0.473 5.019 4.556 -0.015 0.000 0.335 124 H C -2.683 172.577 175.328 -0.113 0.000 0.990 124 H CA -1.051 54.898 56.048 -0.166 0.000 1.393 124 H CB 2.226 31.710 29.762 -0.464 0.000 1.742 124 H HN 0.703 nan 8.280 nan 0.000 0.501 125 P HA 0.113 nan 4.420 nan 0.000 0.277 125 P C -0.332 176.807 177.300 -0.267 0.000 1.271 125 P CA -0.520 62.285 63.100 -0.492 0.000 0.795 125 P CB 0.643 32.130 31.700 -0.356 0.000 1.101 126 T N 3.094 117.531 114.554 -0.196 0.000 2.800 126 T HA 0.098 4.439 4.350 -0.015 0.000 0.283 126 T C -1.736 172.812 174.700 -0.253 0.000 0.999 126 T CA -0.174 61.780 62.100 -0.244 0.000 1.176 126 T CB -0.932 67.948 68.868 0.019 0.000 0.973 126 T HN 0.419 nan 8.240 nan 0.000 0.519 127 P HA 0.177 nan 4.420 nan 0.000 0.272 127 P C -0.054 177.211 177.300 -0.057 0.000 1.230 127 P CA -0.596 62.344 63.100 -0.266 0.000 0.788 127 P CB 0.721 32.139 31.700 -0.469 0.000 0.949 128 R N 1.445 121.939 120.500 -0.010 0.000 2.543 128 R HA 0.271 4.602 4.340 -0.015 0.000 0.277 128 R C -1.974 174.407 176.300 0.136 0.000 1.074 128 R CA -1.441 54.689 56.100 0.049 0.000 1.076 128 R CB -0.913 29.396 30.300 0.016 0.000 0.993 128 R HN 0.401 nan 8.270 nan 0.000 0.459 129 P HA -0.073 nan 4.420 nan 0.000 0.261 129 P C -0.211 177.132 177.300 0.072 0.000 1.183 129 P CA 0.403 63.560 63.100 0.095 0.000 0.761 129 P CB 0.740 32.463 31.700 0.039 0.000 0.785 130 S N 1.571 117.317 115.700 0.076 0.000 2.721 130 S HA 0.330 4.791 4.470 -0.015 0.000 0.296 130 S C 1.287 175.901 174.600 0.023 0.000 1.093 130 S CA -0.296 57.938 58.200 0.057 0.000 0.959 130 S CB 0.792 64.046 63.200 0.091 0.000 1.301 130 S HN 0.304 nan 8.310 nan 0.000 0.550 131 E N 0.810 121.025 120.200 0.026 0.000 2.046 131 E HA 0.008 4.349 4.350 -0.015 0.000 0.190 131 E C 1.498 178.101 176.600 0.005 0.000 0.982 131 E CA 1.428 57.836 56.400 0.014 0.000 0.800 131 E CB -0.220 29.491 29.700 0.018 0.000 0.756 131 E HN 0.509 nan 8.360 nan 0.000 0.449 132 K N -0.874 119.537 120.400 0.018 0.000 2.459 132 K HA 0.098 4.409 4.320 -0.015 0.000 0.193 132 K C -0.311 176.256 176.600 -0.055 0.000 1.030 132 K CA 0.292 56.588 56.287 0.014 0.000 1.026 132 K CB -0.053 32.490 32.500 0.072 0.000 0.809 132 K HN 0.151 nan 8.250 nan 0.000 0.504 133 c N 1.261 119.794 118.600 -0.111 0.000 2.620 133 c HA 0.227 4.788 4.570 -0.015 0.000 0.356 133 c C 1.426 175.382 174.090 -0.223 0.000 1.082 133 c CA -0.569 55.582 56.329 -0.297 0.000 1.293 133 c CB 0.614 42.705 42.510 -0.698 0.000 1.836 133 c HN 0.467 nan 8.230 nan 0.000 0.453 134 S N 2.642 118.241 115.700 -0.169 0.000 2.527 134 S HA 0.165 4.625 4.470 -0.015 0.000 0.222 134 S C 0.227 174.774 174.600 -0.087 0.000 0.985 134 S CA 0.371 58.515 58.200 -0.092 0.000 0.921 134 S CB -0.012 63.156 63.200 -0.053 0.000 0.772 134 S HN 0.754 nan 8.310 nan 0.000 0.529 135 K N 0.118 120.421 120.400 -0.163 0.000 2.592 135 K HA 0.311 4.622 4.320 -0.015 0.000 0.265 135 K C -2.379 174.143 176.600 -0.130 0.000 1.006 135 K CA -0.577 55.663 56.287 -0.080 0.000 0.907 135 K CB 0.056 32.554 32.500 -0.002 0.000 1.309 135 K HN 0.275 nan 8.250 nan 0.000 0.452 136 W N 5.686 126.996 121.300 0.017 0.000 2.287 136 W HA 0.463 5.113 4.660 -0.016 0.000 0.313 136 W C 0.010 176.618 176.519 0.149 0.000 1.267 136 W CA -0.396 56.971 57.345 0.036 0.000 1.201 136 W CB 0.597 30.010 29.460 -0.077 0.000 1.196 136 W HN 0.361 nan 8.180 nan 0.000 0.536 137 I N 4.392 125.216 120.570 0.423 0.000 2.436 137 I HA 0.161 4.321 4.170 -0.015 0.000 0.289 137 I C -0.285 175.988 176.117 0.260 0.000 1.010 137 I CA -0.956 60.550 61.300 0.344 0.000 1.098 137 I CB 1.106 39.300 38.000 0.324 0.000 1.266 137 I HN 0.129 nan 8.210 nan 0.000 0.434 138 L N 6.214 127.475 121.223 0.064 0.000 2.525 138 L HA 0.008 4.339 4.340 -0.015 0.000 0.278 138 L C 1.005 177.832 176.870 -0.072 0.000 1.218 138 L CA 0.594 55.253 54.840 -0.301 0.000 0.878 138 L CB 0.349 42.249 42.059 -0.266 0.000 1.127 138 L HN 0.532 nan 8.230 nan 0.000 0.492 139 L N 3.123 124.274 121.223 -0.119 0.000 2.093 139 L HA -0.131 4.200 4.340 -0.015 0.000 0.208 139 L C 2.130 178.982 176.870 -0.030 0.000 1.085 139 L CA 1.544 56.364 54.840 -0.033 0.000 0.755 139 L CB -0.930 41.091 42.059 -0.063 0.000 0.904 139 L HN 0.781 nan 8.230 nan 0.000 0.435 140 E N -0.495 119.663 120.200 -0.069 0.000 2.204 140 E HA -0.217 4.124 4.350 -0.015 0.000 0.195 140 E C 1.575 178.162 176.600 -0.022 0.000 0.990 140 E CA 1.065 57.438 56.400 -0.045 0.000 0.821 140 E CB 0.150 29.826 29.700 -0.040 0.000 0.750 140 E HN 0.503 nan 8.360 nan 0.000 0.477 141 D N 0.019 120.413 120.400 -0.010 0.000 2.084 141 D HA -0.158 4.472 4.640 -0.015 0.000 0.199 141 D C 1.676 177.961 176.300 -0.025 0.000 0.981 141 D CA 0.925 54.919 54.000 -0.011 0.000 0.841 141 D CB -0.722 40.081 40.800 0.005 0.000 0.997 141 D HN 0.156 nan 8.370 nan 0.000 0.454 142 Y N 1.490 121.714 120.300 -0.126 0.000 2.096 142 Y HA -0.289 4.252 4.550 -0.015 0.000 0.278 142 Y C 2.496 178.184 175.900 -0.353 0.000 1.192 142 Y CA 1.846 59.820 58.100 -0.210 0.000 1.143 142 Y CB 0.079 38.431 38.460 -0.180 0.000 0.963 142 Y HN -0.095 nan 8.280 nan 0.000 0.505 143 R N -0.107 120.327 120.500 -0.110 0.000 2.193 143 R HA -0.139 4.192 4.340 -0.015 0.000 0.229 143 R C 1.958 178.192 176.300 -0.110 0.000 1.110 143 R CA 1.302 57.292 56.100 -0.183 0.000 0.988 143 R CB -0.087 30.171 30.300 -0.072 0.000 0.871 143 R HN 0.408 nan 8.270 nan 0.000 0.458 144 K N -0.148 120.201 120.400 -0.086 0.000 2.211 144 K HA 0.027 4.338 4.320 -0.015 0.000 0.201 144 K C 1.395 177.937 176.600 -0.097 0.000 1.052 144 K CA 0.473 56.721 56.287 -0.064 0.000 0.973 144 K CB 0.183 32.658 32.500 -0.041 0.000 0.766 144 K HN 0.026 nan 8.250 nan 0.000 0.466 145 R N 1.743 122.152 120.500 -0.153 0.000 2.404 145 R HA 0.041 4.372 4.340 -0.015 0.000 0.236 145 R C 0.053 176.233 176.300 -0.200 0.000 1.044 145 R CA 0.105 56.093 56.100 -0.185 0.000 1.133 145 R CB -0.142 30.003 30.300 -0.259 0.000 1.142 145 R HN 0.038 nan 8.270 nan 0.000 0.512 146 V N -3.710 116.105 119.914 -0.164 0.000 2.914 146 V HA 0.288 4.399 4.120 -0.015 0.000 0.314 146 V C 0.626 176.687 176.094 -0.055 0.000 1.084 146 V CA -1.035 61.191 62.300 -0.124 0.000 0.963 146 V CB 2.341 34.061 31.823 -0.172 0.000 1.025 146 V HN -0.147 nan 8.190 nan 0.000 0.432 147 Q N 1.793 121.580 119.800 -0.022 0.000 2.008 147 Q HA 0.120 4.451 4.340 -0.015 0.000 0.196 147 Q C 0.917 176.930 176.000 0.021 0.000 0.973 147 Q CA 1.696 57.498 55.803 -0.001 0.000 0.826 147 Q CB 0.029 28.768 28.738 0.002 0.000 0.894 147 Q HN 0.886 nan 8.270 nan 0.000 0.439 148 N N 0.091 118.819 118.700 0.046 0.000 2.511 148 N HA 0.073 4.803 4.740 -0.015 0.000 0.249 148 N C 0.018 175.602 175.510 0.122 0.000 0.971 148 N CA -0.051 53.041 53.050 0.071 0.000 0.938 148 N CB 1.535 40.061 38.487 0.065 0.000 1.131 148 N HN 0.129 nan 8.380 nan 0.000 0.505 149 V N 3.260 123.248 119.914 0.123 0.000 2.453 149 V HA -0.136 3.975 4.120 -0.015 0.000 0.247 149 V C 1.947 178.191 176.094 0.250 0.000 1.048 149 V CA 2.594 65.012 62.300 0.196 0.000 1.049 149 V CB -0.451 31.468 31.823 0.159 0.000 0.672 149 V HN 0.868 nan 8.190 nan 0.000 0.457 150 T N -2.456 112.195 114.554 0.162 0.000 3.118 150 T HA -0.069 4.272 4.350 -0.015 0.000 0.260 150 T C 1.567 176.323 174.700 0.094 0.000 1.139 150 T CA 1.172 63.347 62.100 0.125 0.000 1.085 150 T CB 0.009 68.925 68.868 0.082 0.000 0.934 150 T HN 0.536 nan 8.240 nan 0.000 0.518 151 E N 1.032 121.300 120.200 0.113 0.000 2.086 151 E HA 0.050 4.391 4.350 -0.015 0.000 0.190 151 E C 1.575 178.242 176.600 0.111 0.000 0.975 151 E CA 0.414 56.868 56.400 0.089 0.000 0.813 151 E CB -0.703 29.049 29.700 0.088 0.000 0.768 151 E HN 0.475 nan 8.360 nan 0.000 0.457 152 F N 1.349 121.319 119.950 0.032 0.000 2.134 152 F HA -0.121 4.397 4.527 -0.014 0.000 0.299 152 F C 1.455 177.258 175.800 0.005 0.000 1.097 152 F CA 1.951 59.972 58.000 0.036 0.000 1.264 152 F CB -0.267 38.774 39.000 0.067 0.000 1.001 152 F HN -0.000 nan 8.300 nan 0.000 0.479 153 D N 0.401 120.761 120.400 -0.067 0.000 2.117 153 D HA -0.167 4.464 4.640 -0.015 0.000 0.198 153 D C 1.914 178.084 176.300 -0.217 0.000 0.982 153 D CA 1.526 55.420 54.000 -0.176 0.000 0.828 153 D CB -0.559 40.280 40.800 0.064 0.000 0.967 153 D HN 0.317 nan 8.370 nan 0.000 0.464 154 D N -0.078 120.253 120.400 -0.115 0.000 2.178 154 D HA -0.114 4.517 4.640 -0.015 0.000 0.201 154 D C 2.117 178.320 176.300 -0.161 0.000 0.980 154 D CA 1.138 55.071 54.000 -0.111 0.000 0.842 154 D CB -0.237 40.532 40.800 -0.051 0.000 0.948 154 D HN 0.221 nan 8.370 nan 0.000 0.472 155 S N -0.176 115.415 115.700 -0.182 0.000 2.428 155 S HA -0.044 4.417 4.470 -0.015 0.000 0.230 155 S C 2.184 176.616 174.600 -0.280 0.000 1.014 155 S CA 0.345 58.440 58.200 -0.175 0.000 0.957 155 S CB -0.416 62.718 63.200 -0.111 0.000 0.784 155 S HN 0.225 nan 8.310 nan 0.000 0.499 156 L N 0.894 121.837 121.223 -0.467 0.000 2.072 156 L HA 0.035 4.365 4.340 -0.015 0.000 0.205 156 L C 3.362 179.722 176.870 -0.849 0.000 1.079 156 L CA 1.237 55.659 54.840 -0.696 0.000 0.752 156 L CB -0.980 40.599 42.059 -0.800 0.000 0.906 156 L HN 0.466 nan 8.230 nan 0.000 0.436 157 L N -0.669 120.245 121.223 -0.515 0.000 2.083 157 L HA -0.151 4.180 4.340 -0.015 0.000 0.209 157 L C 2.566 179.339 176.870 -0.162 0.000 1.083 157 L CA 1.919 56.575 54.840 -0.307 0.000 0.752 157 L CB -1.385 40.582 42.059 -0.153 0.000 0.899 157 L HN 0.235 nan 8.230 nan 0.000 0.433 158 R N -0.477 119.933 120.500 -0.150 0.000 2.235 158 R HA -0.063 4.268 4.340 -0.015 0.000 0.213 158 R C 1.851 178.148 176.300 -0.004 0.000 1.059 158 R CA 1.042 57.101 56.100 -0.068 0.000 0.997 158 R CB -0.191 30.071 30.300 -0.065 0.000 0.884 158 R HN 0.722 nan 8.270 nan 0.000 0.462 159 N N -0.389 118.302 118.700 -0.015 0.000 2.373 159 N HA -0.014 4.717 4.740 -0.015 0.000 0.181 159 N C 0.344 176.072 175.510 0.364 0.000 1.082 159 N CA 0.491 53.628 53.050 0.145 0.000 0.885 159 N CB 0.355 38.931 38.487 0.149 0.000 0.977 159 N HN 0.069 nan 8.380 nan 0.000 0.462 160 F N 0.522 120.476 119.950 0.007 0.000 2.749 160 F HA 0.160 4.677 4.527 -0.016 0.000 0.300 160 F C 1.392 177.171 175.800 -0.035 0.000 1.103 160 F CA 0.140 58.130 58.000 -0.017 0.000 1.342 160 F CB -0.333 38.649 39.000 -0.030 0.000 1.098 160 F HN -0.148 nan 8.300 nan 0.000 0.586 161 T N -3.466 111.187 114.554 0.165 0.000 2.865 161 T HA 0.510 4.851 4.350 -0.015 0.000 0.294 161 T C 0.648 175.410 174.700 0.104 0.000 1.119 161 T CA -0.543 61.610 62.100 0.088 0.000 1.007 161 T CB 1.666 70.559 68.868 0.042 0.000 1.225 161 T HN -0.050 nan 8.240 nan 0.000 0.515 162 L N 0.861 122.169 121.223 0.142 0.000 2.446 162 L HA 0.248 4.579 4.340 -0.015 0.000 0.219 162 L C 0.695 177.533 176.870 -0.053 0.000 1.116 162 L CA -0.141 54.845 54.840 0.243 0.000 0.844 162 L CB 0.103 42.408 42.059 0.411 0.000 0.970 162 L HN 0.513 nan 8.230 nan 0.000 0.457 163 V N 0.649 120.239 119.914 -0.540 0.000 2.681 163 V HA -0.032 4.079 4.120 -0.015 0.000 0.306 163 V C 0.439 176.172 176.094 -0.603 0.000 1.077 163 V CA 0.966 62.532 62.300 -1.224 0.000 1.224 163 V CB 0.192 31.629 31.823 -0.643 0.000 0.879 163 V HN 0.356 nan 8.190 nan 0.000 0.494 164 T N 4.187 118.403 114.554 -0.563 0.000 2.830 164 T HA 0.286 4.627 4.350 -0.015 0.000 0.322 164 T C -0.862 173.780 174.700 -0.096 0.000 1.501 164 T CA -0.680 61.309 62.100 -0.185 0.000 1.036 164 T CB 1.588 70.403 68.868 -0.088 0.000 1.379 164 T HN 0.713 nan 8.240 nan 0.000 0.493 165 Q N 1.154 120.887 119.800 -0.112 0.000 2.394 165 Q HA 0.275 4.606 4.340 -0.015 0.000 0.248 165 Q C -0.354 175.563 176.000 -0.138 0.000 0.992 165 Q CA 0.140 55.825 55.803 -0.196 0.000 0.888 165 Q CB 0.150 28.750 28.738 -0.230 0.000 1.257 165 Q HN 0.924 nan 8.270 nan 0.000 0.462 166 H N -0.418 118.633 119.070 -0.032 0.000 2.592 166 H HA -0.139 4.407 4.556 -0.017 0.000 0.323 166 H C -1.900 173.377 175.328 -0.086 0.000 1.117 166 H CA 0.108 56.126 56.048 -0.050 0.000 1.120 166 H CB -0.868 28.866 29.762 -0.047 0.000 1.561 166 H HN 0.574 nan 8.280 nan 0.000 0.409 167 P HA -0.211 nan 4.420 nan 0.000 0.222 167 P C 1.487 178.803 177.300 0.026 0.000 1.147 167 P CA 1.657 64.739 63.100 -0.030 0.000 0.790 167 P CB 0.335 31.944 31.700 -0.152 0.000 0.780 168 E N 0.520 120.744 120.200 0.040 0.000 2.204 168 E HA -0.076 4.265 4.350 -0.015 0.000 0.194 168 E C 1.699 178.328 176.600 0.048 0.000 0.989 168 E CA 1.116 57.560 56.400 0.073 0.000 0.824 168 E CB -1.263 28.483 29.700 0.078 0.000 0.756 168 E HN 0.136 nan 8.360 nan 0.000 0.477 169 V N 1.298 121.223 119.914 0.019 0.000 2.575 169 V HA -0.097 4.014 4.120 -0.015 0.000 0.242 169 V C 2.512 178.571 176.094 -0.059 0.000 1.045 169 V CA 0.737 63.028 62.300 -0.015 0.000 1.065 169 V CB -0.228 31.574 31.823 -0.035 0.000 0.717 169 V HN 0.142 nan 8.190 nan 0.000 0.467 170 I N -0.344 120.129 120.570 -0.162 0.000 2.202 170 I HA -0.128 4.033 4.170 -0.015 0.000 0.242 170 I C 0.897 176.843 176.117 -0.285 0.000 1.091 170 I CA 1.504 62.603 61.300 -0.336 0.000 1.368 170 I CB -0.976 36.629 38.000 -0.659 0.000 1.058 170 I HN 0.297 nan 8.210 nan 0.000 0.410 171 Y N 1.817 122.167 120.300 0.083 0.000 2.931 171 Y HA 0.234 4.774 4.550 -0.017 0.000 0.330 171 Y C 1.835 177.778 175.900 0.070 0.000 1.115 171 Y CA -0.992 57.159 58.100 0.085 0.000 1.283 171 Y CB -0.329 38.188 38.460 0.095 0.000 1.215 171 Y HN 0.078 nan 8.280 nan 0.000 0.534 172 T N -1.717 112.941 114.554 0.173 0.000 2.867 172 T HA -0.090 4.251 4.350 -0.015 0.000 0.268 172 T C 0.536 175.308 174.700 0.120 0.000 1.057 172 T CA 1.470 63.641 62.100 0.117 0.000 1.136 172 T CB -0.282 68.638 68.868 0.086 0.000 0.874 172 T HN 0.607 nan 8.240 nan 0.000 0.466 173 N N -0.718 118.069 118.700 0.145 0.000 3.204 173 N HA 0.295 5.026 4.740 -0.015 0.000 0.285 173 N C 0.350 175.946 175.510 0.144 0.000 1.536 173 N CA -1.006 52.120 53.050 0.127 0.000 0.832 173 N CB 0.804 39.363 38.487 0.120 0.000 1.645 173 N HN -0.097 nan 8.380 nan 0.000 0.586 174 Q N -0.953 118.931 119.800 0.140 0.000 2.167 174 Q HA 0.049 4.379 4.340 -0.015 0.000 0.202 174 Q C 0.535 176.682 176.000 0.245 0.000 0.970 174 Q CA 1.132 57.039 55.803 0.173 0.000 0.855 174 Q CB -0.215 28.631 28.738 0.181 0.000 0.911 174 Q HN 0.496 nan 8.270 nan 0.000 0.438 175 N N -0.226 118.622 118.700 0.248 0.000 2.216 175 N HA -0.101 4.630 4.740 -0.015 0.000 0.183 175 N C 1.756 177.407 175.510 0.235 0.000 1.017 175 N CA 0.834 54.043 53.050 0.264 0.000 0.861 175 N CB -0.170 38.448 38.487 0.218 0.000 0.986 175 N HN 0.025 nan 8.380 nan 0.000 0.428 176 V N 0.353 120.391 119.914 0.206 0.000 2.295 176 V HA -0.128 3.983 4.120 -0.015 0.000 0.246 176 V C 2.337 178.563 176.094 0.221 0.000 1.049 176 V CA 1.128 63.560 62.300 0.220 0.000 1.024 176 V CB -0.597 31.363 31.823 0.229 0.000 0.648 176 V HN 0.109 nan 8.190 nan 0.000 0.447 177 V N -1.378 118.618 119.914 0.136 0.000 2.407 177 V HA -0.260 3.851 4.120 -0.015 0.000 0.248 177 V C 2.052 178.098 176.094 -0.080 0.000 1.055 177 V CA 2.100 64.320 62.300 -0.133 0.000 1.049 177 V CB -0.368 31.262 31.823 -0.321 0.000 0.662 177 V HN 0.713 nan 8.190 nan 0.000 0.455 178 W N -0.187 121.076 121.300 -0.063 0.000 2.402 178 W HA -0.104 4.542 4.660 -0.024 0.000 0.286 178 W C 3.019 179.621 176.519 0.140 0.000 1.221 178 W CA 1.710 59.048 57.345 -0.011 0.000 1.257 178 W CB -0.396 28.872 29.460 -0.320 0.000 1.120 178 W HN 0.231 nan 8.180 nan 0.000 0.551 179 S N 0.262 116.162 115.700 0.333 0.000 2.353 179 S HA -0.201 4.260 4.470 -0.015 0.000 0.222 179 S C 2.096 176.839 174.600 0.238 0.000 1.035 179 S CA 1.500 59.858 58.200 0.262 0.000 1.025 179 S CB -0.266 63.059 63.200 0.209 0.000 0.902 179 S HN 0.016 nan 8.310 nan 0.000 0.440 180 K N 0.491 121.026 120.400 0.226 0.000 2.057 180 K HA -0.050 4.261 4.320 -0.015 0.000 0.207 180 K C 1.790 178.531 176.600 0.235 0.000 1.049 180 K CA 0.930 57.353 56.287 0.227 0.000 0.931 180 K CB -1.067 31.596 32.500 0.273 0.000 0.714 180 K HN 0.455 nan 8.250 nan 0.000 0.440 181 F N 2.595 122.548 119.950 0.005 0.000 2.043 181 F HA -0.266 4.256 4.527 -0.007 0.000 0.297 181 F C 2.357 178.280 175.800 0.204 0.000 1.118 181 F CA 1.918 59.907 58.000 -0.018 0.000 1.202 181 F CB -0.544 38.300 39.000 -0.261 0.000 0.965 181 F HN 0.085 nan 8.300 nan 0.000 0.482 182 E N -0.797 119.600 120.200 0.328 0.000 2.110 182 E HA -0.143 4.197 4.350 -0.015 0.000 0.193 182 E C 2.171 178.946 176.600 0.291 0.000 0.988 182 E CA 1.800 58.403 56.400 0.338 0.000 0.804 182 E CB -0.399 29.496 29.700 0.325 0.000 0.745 182 E HN 0.372 nan 8.360 nan 0.000 0.458 183 T N 0.407 115.096 114.554 0.225 0.000 2.788 183 T HA -0.131 4.210 4.350 -0.015 0.000 0.268 183 T C 1.805 176.645 174.700 0.233 0.000 1.044 183 T CA 1.210 63.437 62.100 0.213 0.000 1.139 183 T CB -0.223 68.744 68.868 0.165 0.000 0.867 183 T HN 0.155 nan 8.240 nan 0.000 0.454 184 I N 0.227 120.865 120.570 0.113 0.000 2.163 184 I HA -0.170 3.991 4.170 -0.015 0.000 0.243 184 I C 2.025 178.073 176.117 -0.115 0.000 1.085 184 I CA 1.501 62.781 61.300 -0.033 0.000 1.347 184 I CB -0.494 37.400 38.000 -0.178 0.000 1.044 184 I HN 0.161 nan 8.210 nan 0.000 0.408 185 F N 0.353 120.273 119.950 -0.050 0.000 2.091 185 F HA -0.297 4.220 4.527 -0.018 0.000 0.299 185 F C 2.379 178.216 175.800 0.061 0.000 1.103 185 F CA 1.961 59.936 58.000 -0.042 0.000 1.228 185 F CB -1.017 37.938 39.000 -0.075 0.000 0.984 185 F HN 0.006 nan 8.300 nan 0.000 0.477 186 F N 0.869 120.928 119.950 0.183 0.000 2.095 186 F HA -0.249 4.269 4.527 -0.016 0.000 0.298 186 F C 2.386 178.257 175.800 0.119 0.000 1.104 186 F CA 2.221 60.303 58.000 0.137 0.000 1.232 186 F CB -0.952 38.118 39.000 0.115 0.000 0.987 186 F HN -0.134 nan 8.300 nan 0.000 0.475 187 T N 2.067 116.745 114.554 0.208 0.000 2.674 187 T HA -0.183 4.158 4.350 -0.015 0.000 0.265 187 T C 2.003 176.699 174.700 -0.007 0.000 1.039 187 T CA 2.139 64.321 62.100 0.137 0.000 1.150 187 T CB -0.707 68.320 68.868 0.264 0.000 0.864 187 T HN 0.554 nan 8.240 nan 0.000 0.427 188 I N -0.258 120.186 120.570 -0.209 0.000 3.291 188 I HA 0.118 4.279 4.170 -0.015 0.000 0.279 188 I C 2.416 178.443 176.117 -0.150 0.000 1.294 188 I CA 0.519 61.579 61.300 -0.400 0.000 1.428 188 I CB -0.399 37.253 38.000 -0.578 0.000 1.070 188 I HN 0.060 nan 8.210 nan 0.000 0.478 189 S N 2.096 117.777 115.700 -0.031 0.000 2.359 189 S HA -0.121 4.340 4.470 -0.015 0.000 0.224 189 S C 2.116 176.853 174.600 0.229 0.000 1.035 189 S CA 1.871 60.153 58.200 0.137 0.000 1.018 189 S CB -0.905 62.339 63.200 0.075 0.000 0.876 189 S HN 0.699 nan 8.310 nan 0.000 0.448 190 G N 1.112 109.996 108.800 0.140 0.000 2.450 190 G HA2 -0.122 3.829 3.960 -0.015 0.000 0.220 190 G HA3 -0.122 3.829 3.960 -0.015 0.000 0.220 190 G C 1.384 176.514 174.900 0.382 0.000 1.130 190 G CA 0.832 46.093 45.100 0.267 0.000 0.760 190 G HN 0.508 nan 8.290 nan 0.000 0.557 191 L N -0.189 121.160 121.223 0.211 0.000 2.027 191 L HA 0.074 4.405 4.340 -0.015 0.000 0.206 191 L C 2.737 179.743 176.870 0.226 0.000 1.074 191 L CA 0.800 55.777 54.840 0.228 0.000 0.745 191 L CB -0.258 41.745 42.059 -0.095 0.000 0.898 191 L HN 0.169 nan 8.230 nan 0.000 0.433 192 I N -1.446 119.158 120.570 0.056 0.000 2.617 192 I HA -0.189 3.972 4.170 -0.015 0.000 0.256 192 I C 1.898 177.962 176.117 -0.089 0.000 1.167 192 I CA 0.673 61.914 61.300 -0.098 0.000 1.469 192 I CB -0.258 37.488 38.000 -0.423 0.000 1.098 192 I HN 0.303 nan 8.210 nan 0.000 0.436 193 H N -0.603 118.534 119.070 0.113 0.000 2.539 193 H HA 0.062 4.609 4.556 -0.016 0.000 0.269 193 H C -0.089 175.087 175.328 -0.253 0.000 0.980 193 H CA -0.087 55.968 56.048 0.011 0.000 1.152 193 H CB 0.077 29.886 29.762 0.078 0.000 1.407 193 H HN 0.188 nan 8.280 nan 0.000 0.564 194 Y N 1.910 121.953 120.300 -0.428 0.000 2.402 194 Y HA 0.278 4.819 4.550 -0.016 0.000 0.333 194 Y C 1.279 176.948 175.900 -0.385 0.000 1.076 194 Y CA -0.687 56.911 58.100 -0.837 0.000 1.299 194 Y CB 0.622 38.701 38.460 -0.635 0.000 1.197 194 Y HN 0.076 nan 8.280 nan 0.000 0.517 195 A N 7.919 130.346 122.820 -0.655 0.000 1.884 195 A HA -0.180 4.131 4.320 -0.015 0.000 0.219 195 A C -0.563 176.841 177.584 -0.300 0.000 1.197 195 A CA 2.012 53.859 52.037 -0.317 0.000 0.637 195 A CB -1.972 16.928 19.000 -0.167 0.000 0.827 195 A HN 0.761 nan 8.150 nan 0.000 0.450 196 P HA -0.000 nan 4.420 nan 0.000 0.225 196 P C 1.473 178.628 177.300 -0.243 0.000 1.156 196 P CA 0.978 63.849 63.100 -0.383 0.000 0.787 196 P CB -0.126 31.323 31.700 -0.418 0.000 0.802 197 V N -0.507 119.224 119.914 -0.306 0.000 2.379 197 V HA -0.193 3.918 4.120 -0.015 0.000 0.245 197 V C 2.338 178.510 176.094 0.130 0.000 1.044 197 V CA 1.386 63.672 62.300 -0.024 0.000 1.036 197 V CB -1.448 30.358 31.823 -0.030 0.000 0.664 197 V HN -0.047 nan 8.190 nan 0.000 0.453 198 F N 1.559 121.448 119.950 -0.102 0.000 2.065 198 F HA -0.255 4.263 4.527 -0.016 0.000 0.298 198 F C 2.594 178.372 175.800 -0.036 0.000 1.112 198 F CA 1.998 59.947 58.000 -0.086 0.000 1.212 198 F CB -0.328 38.600 39.000 -0.120 0.000 0.975 198 F HN -0.018 nan 8.300 nan 0.000 0.476 199 R N 0.069 120.536 120.500 -0.056 0.000 2.080 199 R HA -0.185 4.146 4.340 -0.015 0.000 0.236 199 R C 1.975 178.221 176.300 -0.089 0.000 1.137 199 R CA 1.747 57.760 56.100 -0.145 0.000 0.943 199 R CB -0.743 29.506 30.300 -0.085 0.000 0.846 199 R HN 0.301 nan 8.270 nan 0.000 0.431 200 D N -0.267 120.140 120.400 0.012 0.000 2.117 200 D HA -0.193 4.438 4.640 -0.015 0.000 0.197 200 D C 1.649 177.957 176.300 0.014 0.000 0.987 200 D CA 1.135 55.189 54.000 0.090 0.000 0.829 200 D CB -0.331 40.643 40.800 0.290 0.000 0.961 200 D HN 0.207 nan 8.370 nan 0.000 0.460 201 Y N 1.589 121.872 120.300 -0.029 0.000 2.097 201 Y HA -0.268 4.272 4.550 -0.016 0.000 0.282 201 Y C 2.338 178.067 175.900 -0.286 0.000 1.152 201 Y CA 1.358 59.364 58.100 -0.157 0.000 1.136 201 Y CB -0.423 38.020 38.460 -0.029 0.000 0.975 201 Y HN -0.210 nan 8.280 nan 0.000 0.498 202 V N -0.083 119.735 119.914 -0.159 0.000 2.255 202 V HA -0.349 3.762 4.120 -0.015 0.000 0.247 202 V C 2.181 178.095 176.094 -0.300 0.000 1.051 202 V CA 2.239 64.390 62.300 -0.248 0.000 1.018 202 V CB -1.085 30.504 31.823 -0.390 0.000 0.641 202 V HN 0.504 nan 8.190 nan 0.000 0.445 203 F N 0.647 120.381 119.950 -0.360 0.000 2.126 203 F HA -0.213 4.305 4.527 -0.015 0.000 0.299 203 F C 2.676 178.209 175.800 -0.445 0.000 1.096 203 F CA 2.216 60.009 58.000 -0.345 0.000 1.255 203 F CB -0.182 38.709 39.000 -0.182 0.000 0.997 203 F HN -0.080 nan 8.300 nan 0.000 0.479 204 R N -0.056 120.239 120.500 -0.342 0.000 2.092 204 R HA -0.140 4.191 4.340 -0.015 0.000 0.231 204 R C 2.576 178.552 176.300 -0.541 0.000 1.119 204 R CA 1.446 57.235 56.100 -0.519 0.000 0.970 204 R CB -0.393 29.358 30.300 -0.915 0.000 0.864 204 R HN 0.445 nan 8.270 nan 0.000 0.440 205 S N 0.058 115.412 115.700 -0.575 0.000 2.399 205 S HA -0.180 4.281 4.470 -0.015 0.000 0.231 205 S C 2.012 176.390 174.600 -0.371 0.000 1.022 205 S CA 1.212 59.174 58.200 -0.397 0.000 0.983 205 S CB -0.202 62.766 63.200 -0.387 0.000 0.803 205 S HN 0.295 nan 8.310 nan 0.000 0.480 206 M N 1.086 120.240 119.600 -0.743 0.000 2.132 206 M HA -0.108 4.363 4.480 -0.015 0.000 0.263 206 M C 2.753 178.454 176.300 -0.999 0.000 1.065 206 M CA 1.670 56.228 55.300 -1.237 0.000 1.122 206 M CB -0.531 30.597 32.600 -2.453 0.000 1.365 206 M HN 0.397 nan 8.290 nan 0.000 0.411 207 Q N 0.251 119.594 119.800 -0.761 0.000 2.077 207 Q HA -0.230 4.101 4.340 -0.015 0.000 0.206 207 Q C 1.902 177.854 176.000 -0.081 0.000 0.989 207 Q CA 1.761 57.419 55.803 -0.241 0.000 0.853 207 Q CB -0.192 28.450 28.738 -0.160 0.000 0.907 207 Q HN 0.572 nan 8.270 nan 0.000 0.418 208 E N -0.447 119.685 120.200 -0.113 0.000 2.106 208 E HA -0.138 4.203 4.350 -0.015 0.000 0.192 208 E C 1.698 178.277 176.600 -0.035 0.000 0.984 208 E CA 0.761 57.129 56.400 -0.055 0.000 0.806 208 E CB -0.027 29.626 29.700 -0.078 0.000 0.750 208 E HN 0.312 nan 8.360 nan 0.000 0.458 209 F N -0.589 119.313 119.950 -0.079 0.000 2.293 209 F HA -0.124 4.393 4.527 -0.017 0.000 0.297 209 F C 2.228 178.085 175.800 0.094 0.000 1.089 209 F CA 0.700 58.709 58.000 0.015 0.000 1.377 209 F CB -0.140 38.879 39.000 0.032 0.000 1.051 209 F HN 0.045 nan 8.300 nan 0.000 0.511 210 Y N 1.106 121.486 120.300 0.134 0.000 2.181 210 Y HA -0.229 4.312 4.550 -0.015 0.000 0.288 210 Y C 2.552 178.498 175.900 0.077 0.000 1.146 210 Y CA 1.701 59.892 58.100 0.152 0.000 1.164 210 Y CB -0.356 38.149 38.460 0.075 0.000 0.982 210 Y HN -0.013 nan 8.280 nan 0.000 0.515 211 E N 0.229 120.484 120.200 0.091 0.000 2.153 211 E HA -0.251 4.089 4.350 -0.015 0.000 0.194 211 E C 0.904 177.442 176.600 -0.102 0.000 0.988 211 E CA 1.528 57.922 56.400 -0.011 0.000 0.811 211 E CB -0.296 29.423 29.700 0.031 0.000 0.746 211 E HN 0.554 nan 8.360 nan 0.000 0.466 212 D N 0.195 120.530 120.400 -0.108 0.000 2.328 212 D HA -0.056 4.575 4.640 -0.015 0.000 0.226 212 D C 0.114 176.317 176.300 -0.161 0.000 1.066 212 D CA 0.121 54.027 54.000 -0.157 0.000 0.861 212 D CB -0.216 40.459 40.800 -0.208 0.000 0.912 212 D HN 0.050 nan 8.370 nan 0.000 0.521 213 N N -0.167 118.433 118.700 -0.167 0.000 2.780 213 N HA -0.170 4.561 4.740 -0.015 0.000 0.248 213 N C -1.455 174.037 175.510 -0.031 0.000 1.102 213 N CA 0.427 53.375 53.050 -0.169 0.000 0.697 213 N CB -1.346 37.019 38.487 -0.203 0.000 1.028 213 N HN 0.016 nan 8.380 nan 0.000 0.554 214 V N 1.518 121.485 119.914 0.088 0.000 2.459 214 V HA 0.396 4.507 4.120 -0.015 0.000 0.295 214 V C 1.455 177.749 176.094 0.333 0.000 1.029 214 V CA -0.589 61.852 62.300 0.234 0.000 0.874 214 V CB 1.913 33.948 31.823 0.353 0.000 0.985 214 V HN 0.183 nan 8.190 nan 0.000 0.438 215 L N 3.868 125.248 121.223 0.261 0.000 2.731 215 L HA 0.396 4.727 4.340 -0.015 0.000 0.240 215 L C -0.316 176.183 176.870 -0.617 0.000 1.120 215 L CA 0.308 55.157 54.840 0.014 0.000 0.913 215 L CB 0.375 42.499 42.059 0.108 0.000 1.213 215 L HN 0.636 nan 8.230 nan 0.000 0.515 216 Y N 0.771 120.843 120.300 -0.381 0.000 2.544 216 Y HA 0.656 5.197 4.550 -0.016 0.000 0.342 216 Y C -1.365 174.424 175.900 -0.184 0.000 1.062 216 Y CA -1.566 56.258 58.100 -0.460 0.000 1.023 216 Y CB 1.685 39.998 38.460 -0.245 0.000 1.308 216 Y HN -0.158 nan 8.280 nan 0.000 0.457 217 M N 4.665 123.730 119.600 -0.891 0.000 2.326 217 M HA 0.413 4.883 4.480 -0.015 0.000 0.292 217 M C -1.562 174.194 176.300 -0.907 0.000 1.081 217 M CA -0.550 54.316 55.300 -0.723 0.000 0.919 217 M CB 2.670 34.966 32.600 -0.507 0.000 1.634 217 M HN 0.586 nan 8.290 nan 0.000 0.451 218 E N 3.683 123.486 120.200 -0.663 0.000 2.158 218 E HA 0.633 4.974 4.350 -0.015 0.000 0.271 218 E C -1.259 175.072 176.600 -0.448 0.000 0.911 218 E CA -0.499 55.581 56.400 -0.532 0.000 0.767 218 E CB 2.607 32.045 29.700 -0.436 0.000 1.120 218 E HN 0.549 nan 8.360 nan 0.000 0.405 219 I N 2.751 123.058 120.570 -0.439 0.000 2.406 219 I HA 0.307 4.468 4.170 -0.015 0.000 0.290 219 I C -0.198 175.696 176.117 -0.371 0.000 0.999 219 I CA -0.971 60.092 61.300 -0.394 0.000 1.124 219 I CB 1.471 39.244 38.000 -0.378 0.000 1.289 219 I HN 0.205 nan 8.210 nan 0.000 0.441 220 R N 4.726 124.994 120.500 -0.387 0.000 2.343 220 R HA 0.511 4.842 4.340 -0.015 0.000 0.326 220 R C -0.524 175.697 176.300 -0.132 0.000 1.055 220 R CA 0.014 55.931 56.100 -0.306 0.000 0.961 220 R CB 0.618 30.663 30.300 -0.424 0.000 0.978 220 R HN 0.688 nan 8.270 nan 0.000 0.443 221 A N 3.415 126.190 122.820 -0.074 0.000 2.330 221 A HA 0.393 4.704 4.320 -0.015 0.000 0.313 221 A C 0.429 178.101 177.584 0.147 0.000 1.124 221 A CA -0.793 51.283 52.037 0.065 0.000 0.774 221 A CB 1.145 20.170 19.000 0.041 0.000 1.198 221 A HN 0.656 nan 8.150 nan 0.000 0.465 222 R N 1.399 121.991 120.500 0.154 0.000 2.189 222 R HA 0.041 4.372 4.340 -0.015 0.000 0.218 222 R C 0.177 176.675 176.300 0.330 0.000 1.074 222 R CA 0.602 56.790 56.100 0.147 0.000 0.991 222 R CB -0.676 29.680 30.300 0.092 0.000 0.883 222 R HN 0.895 nan 8.270 nan 0.000 0.457 223 L N 1.641 123.074 121.223 0.350 0.000 3.660 223 L HA -0.198 4.133 4.340 -0.015 0.000 0.440 223 L C -0.168 176.827 176.870 0.208 0.000 1.262 223 L CA -0.078 54.954 54.840 0.319 0.000 0.837 223 L CB -1.223 41.002 42.059 0.276 0.000 1.689 223 L HN 0.094 nan 8.230 nan 0.000 0.890 224 L N 1.273 122.581 121.223 0.141 0.000 2.467 224 L HA 0.233 4.564 4.340 -0.015 0.000 0.270 224 L C -1.187 175.622 176.870 -0.101 0.000 1.205 224 L CA -0.732 54.079 54.840 -0.049 0.000 0.828 224 L CB 0.074 41.943 42.059 -0.317 0.000 1.101 224 L HN -0.000 nan 8.230 nan 0.000 0.479 225 P HA 0.057 nan 4.420 nan 0.000 0.267 225 P C -0.479 176.714 177.300 -0.178 0.000 1.209 225 P CA -0.105 62.928 63.100 -0.111 0.000 0.763 225 P CB 0.523 32.179 31.700 -0.073 0.000 0.816 226 V N 5.468 125.279 119.914 -0.170 0.000 2.567 226 V HA 0.309 4.420 4.120 -0.015 0.000 0.289 226 V C 0.169 176.139 176.094 -0.207 0.000 1.049 226 V CA -0.149 62.026 62.300 -0.209 0.000 0.969 226 V CB 0.257 31.843 31.823 -0.394 0.000 0.995 226 V HN 0.557 nan 8.190 nan 0.000 0.471 227 Y N 1.616 121.780 120.300 -0.228 0.000 2.570 227 Y HA 0.850 5.391 4.550 -0.016 0.000 0.345 227 Y C -0.336 175.557 175.900 -0.012 0.000 1.014 227 Y CA -1.176 56.790 58.100 -0.224 0.000 1.063 227 Y CB 1.400 39.681 38.460 -0.299 0.000 1.272 227 Y HN 0.500 nan 8.280 nan 0.000 0.477 228 E N 1.601 121.862 120.200 0.102 0.000 2.259 228 E HA 0.294 4.635 4.350 -0.015 0.000 0.257 228 E C 0.668 177.436 176.600 0.281 0.000 0.998 228 E CA -0.830 55.656 56.400 0.144 0.000 0.866 228 E CB 2.187 31.907 29.700 0.034 0.000 1.220 228 E HN 0.919 nan 8.360 nan 0.000 0.415 229 L N 0.805 122.191 121.223 0.272 0.000 2.079 229 L HA -0.237 4.093 4.340 -0.015 0.000 0.210 229 L C 2.387 179.305 176.870 0.081 0.000 1.081 229 L CA 1.717 56.647 54.840 0.150 0.000 0.752 229 L CB -0.497 41.618 42.059 0.093 0.000 0.896 229 L HN 0.507 nan 8.230 nan 0.000 0.433 230 S N -0.686 115.055 115.700 0.067 0.000 2.400 230 S HA -0.116 4.345 4.470 -0.015 0.000 0.232 230 S C 1.648 176.257 174.600 0.015 0.000 1.025 230 S CA 1.102 59.318 58.200 0.026 0.000 0.993 230 S CB -0.230 62.977 63.200 0.012 0.000 0.808 230 S HN 0.592 nan 8.310 nan 0.000 0.478 231 G N 1.098 109.934 108.800 0.060 0.000 2.192 231 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.193 231 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.193 231 G C -0.152 174.805 174.900 0.095 0.000 0.999 231 G CA 0.054 45.190 45.100 0.060 0.000 0.659 231 G HN 0.942 nan 8.290 nan 0.000 0.503 232 E N 0.997 121.215 120.200 0.030 0.000 2.392 232 E HA 0.404 4.745 4.350 -0.015 0.000 0.264 232 E C -0.265 176.333 176.600 -0.003 0.000 1.024 232 E CA -0.330 56.038 56.400 -0.053 0.000 0.903 232 E CB 0.223 29.824 29.700 -0.165 0.000 0.963 232 E HN 0.572 nan 8.360 nan 0.000 0.432 233 H N 2.464 121.361 119.070 -0.289 0.000 2.469 233 H HA 0.251 4.798 4.556 -0.015 0.000 0.342 233 H C -0.197 174.855 175.328 -0.459 0.000 1.115 233 H CA -1.156 54.717 56.048 -0.291 0.000 1.204 233 H CB 0.967 30.641 29.762 -0.147 0.000 1.492 233 H HN 0.554 nan 8.280 nan 0.000 0.499 234 H N 1.148 120.054 119.070 -0.274 0.000 2.499 234 H HA 0.062 4.609 4.556 -0.015 0.000 0.352 234 H C -0.105 175.149 175.328 -0.123 0.000 1.237 234 H CA -0.441 55.370 56.048 -0.394 0.000 1.343 234 H CB 1.377 30.496 29.762 -1.072 0.000 1.578 234 H HN 0.746 nan 8.280 nan 0.000 0.577 235 D N -0.713 119.776 120.400 0.149 0.000 2.569 235 D HA 0.065 4.696 4.640 -0.015 0.000 0.266 235 D C 0.700 177.111 176.300 0.186 0.000 1.164 235 D CA -0.609 53.479 54.000 0.146 0.000 1.071 235 D CB 0.547 41.425 40.800 0.129 0.000 1.183 235 D HN 0.320 nan 8.370 nan 0.000 0.613 236 E N -0.168 120.106 120.200 0.124 0.000 2.058 236 E HA -0.182 4.158 4.350 -0.015 0.000 0.194 236 E C 1.707 178.365 176.600 0.097 0.000 0.997 236 E CA 1.676 58.123 56.400 0.078 0.000 0.801 236 E CB -0.189 29.489 29.700 -0.036 0.000 0.746 236 E HN 0.550 nan 8.360 nan 0.000 0.450 237 E N -0.320 119.971 120.200 0.152 0.000 2.070 237 E HA -0.221 4.120 4.350 -0.015 0.000 0.197 237 E C 1.616 178.304 176.600 0.147 0.000 1.004 237 E CA 1.490 58.022 56.400 0.219 0.000 0.805 237 E CB -0.374 29.509 29.700 0.305 0.000 0.744 237 E HN 0.410 nan 8.360 nan 0.000 0.451 238 W N 0.560 121.872 121.300 0.020 0.000 2.363 238 W HA -0.197 4.453 4.660 -0.016 0.000 0.296 238 W C 2.427 178.886 176.519 -0.099 0.000 1.212 238 W CA 1.738 59.056 57.345 -0.045 0.000 1.260 238 W CB -0.145 29.282 29.460 -0.055 0.000 1.131 238 W HN -0.063 nan 8.180 nan 0.000 0.530 239 S N -0.224 115.625 115.700 0.248 0.000 2.368 239 S HA -0.180 4.281 4.470 -0.015 0.000 0.224 239 S C 1.735 176.374 174.600 0.065 0.000 1.029 239 S CA 1.526 59.814 58.200 0.147 0.000 0.988 239 S CB -0.616 62.709 63.200 0.208 0.000 0.838 239 S HN 0.120 nan 8.310 nan 0.000 0.462 240 V N 1.637 121.518 119.914 -0.055 0.000 2.427 240 V HA -0.133 3.978 4.120 -0.015 0.000 0.248 240 V C 2.315 178.148 176.094 -0.435 0.000 1.051 240 V CA 1.703 63.853 62.300 -0.250 0.000 1.048 240 V CB -0.511 30.923 31.823 -0.648 0.000 0.666 240 V HN 0.340 nan 8.190 nan 0.000 0.456 241 K N 0.404 120.501 120.400 -0.505 0.000 2.026 241 K HA -0.172 4.139 4.320 -0.015 0.000 0.208 241 K C 2.175 178.574 176.600 -0.335 0.000 1.048 241 K CA 2.142 58.207 56.287 -0.370 0.000 0.929 241 K CB -0.591 31.741 32.500 -0.278 0.000 0.713 241 K HN 0.481 nan 8.250 nan 0.000 0.439 242 T N -0.038 114.230 114.554 -0.476 0.000 2.746 242 T HA -0.143 4.198 4.350 -0.015 0.000 0.267 242 T C 1.463 176.007 174.700 -0.260 0.000 1.039 242 T CA 1.571 63.388 62.100 -0.471 0.000 1.142 242 T CB -0.463 68.011 68.868 -0.658 0.000 0.866 242 T HN 0.181 nan 8.240 nan 0.000 0.444 243 Y N 1.513 121.712 120.300 -0.168 0.000 2.097 243 Y HA -0.187 4.354 4.550 -0.015 0.000 0.282 243 Y C 2.864 178.679 175.900 -0.141 0.000 1.152 243 Y CA 1.360 59.369 58.100 -0.151 0.000 1.136 243 Y CB -0.657 37.727 38.460 -0.125 0.000 0.975 243 Y HN 0.240 nan 8.280 nan 0.000 0.498 244 Q N 0.331 120.143 119.800 0.020 0.000 2.077 244 Q HA -0.267 4.064 4.340 -0.015 0.000 0.206 244 Q C 1.996 177.992 176.000 -0.007 0.000 0.989 244 Q CA 2.216 58.016 55.803 -0.005 0.000 0.853 244 Q CB -0.159 28.562 28.738 -0.029 0.000 0.907 244 Q HN 0.571 nan 8.270 nan 0.000 0.418 245 E N -0.659 119.507 120.200 -0.057 0.000 2.051 245 E HA -0.174 4.167 4.350 -0.015 0.000 0.192 245 E C 2.084 178.674 176.600 -0.016 0.000 0.991 245 E CA 1.540 57.908 56.400 -0.054 0.000 0.799 245 E CB 0.069 29.697 29.700 -0.121 0.000 0.748 245 E HN 0.235 nan 8.360 nan 0.000 0.449 246 V N 1.298 121.193 119.914 -0.032 0.000 2.358 246 V HA -0.252 3.858 4.120 -0.015 0.000 0.246 246 V C 2.311 178.475 176.094 0.116 0.000 1.047 246 V CA 1.752 64.077 62.300 0.041 0.000 1.035 246 V CB -0.721 31.084 31.823 -0.030 0.000 0.658 246 V HN 0.307 nan 8.190 nan 0.000 0.452 247 A N -0.781 122.076 122.820 0.060 0.000 1.933 247 A HA -0.291 4.020 4.320 -0.015 0.000 0.218 247 A C 2.197 179.872 177.584 0.152 0.000 1.175 247 A CA 1.981 54.071 52.037 0.088 0.000 0.628 247 A CB -0.473 18.573 19.000 0.076 0.000 0.814 247 A HN 0.593 nan 8.150 nan 0.000 0.444 248 Q N -0.757 119.107 119.800 0.107 0.000 2.050 248 Q HA -0.214 4.116 4.340 -0.015 0.000 0.202 248 Q C 2.189 178.256 176.000 0.112 0.000 0.980 248 Q CA 1.948 57.808 55.803 0.095 0.000 0.840 248 Q CB -0.158 28.612 28.738 0.053 0.000 0.898 248 Q HN 0.568 nan 8.270 nan 0.000 0.424 249 K N 0.316 120.795 120.400 0.132 0.000 2.103 249 K HA -0.182 4.128 4.320 -0.015 0.000 0.207 249 K C 1.552 178.315 176.600 0.271 0.000 1.048 249 K CA 1.318 57.704 56.287 0.165 0.000 0.930 249 K CB -0.451 32.143 32.500 0.157 0.000 0.716 249 K HN 0.188 nan 8.250 nan 0.000 0.444 250 F N -0.128 119.908 119.950 0.144 0.000 2.163 250 F HA -0.076 4.442 4.527 -0.015 0.000 0.297 250 F C 1.729 177.533 175.800 0.007 0.000 1.094 250 F CA 1.115 59.090 58.000 -0.043 0.000 1.290 250 F CB -0.142 38.532 39.000 -0.543 0.000 1.017 250 F HN -0.157 nan 8.300 nan 0.000 0.483 251 V N 0.177 120.187 119.914 0.161 0.000 2.626 251 V HA -0.254 3.857 4.120 -0.015 0.000 0.252 251 V C 2.078 178.175 176.094 0.005 0.000 1.067 251 V CA 1.978 64.354 62.300 0.128 0.000 1.081 251 V CB -0.614 31.328 31.823 0.198 0.000 0.686 251 V HN 0.341 nan 8.190 nan 0.000 0.468 252 E N 0.269 120.466 120.200 -0.005 0.000 2.150 252 E HA -0.163 4.177 4.350 -0.015 0.000 0.193 252 E C 2.031 178.553 176.600 -0.131 0.000 0.985 252 E CA 1.732 58.105 56.400 -0.044 0.000 0.814 252 E CB -0.057 29.632 29.700 -0.017 0.000 0.752 252 E HN 0.784 nan 8.360 nan 0.000 0.466 253 T N -2.885 111.530 114.554 -0.231 0.000 3.092 253 T HA 0.109 4.449 4.350 -0.015 0.000 0.258 253 T C -0.150 174.013 174.700 -0.895 0.000 1.031 253 T CA -0.298 61.526 62.100 -0.459 0.000 0.925 253 T CB 0.046 68.650 68.868 -0.441 0.000 1.036 253 T HN 0.030 nan 8.240 nan 0.000 0.544 254 H N 1.218 120.001 119.070 -0.479 0.000 2.596 254 H HA 0.319 4.867 4.556 -0.015 0.000 0.240 254 H C -2.282 172.924 175.328 -0.204 0.000 1.406 254 H CA -1.561 54.171 56.048 -0.527 0.000 1.504 254 H CB 1.359 30.430 29.762 -1.152 0.000 1.688 254 H HN 0.009 nan 8.280 nan 0.000 0.546 255 P HA -0.139 nan 4.420 nan 0.000 0.225 255 P C 0.740 178.089 177.300 0.082 0.000 1.148 255 P CA 1.065 64.177 63.100 0.021 0.000 0.779 255 P CB 0.699 32.396 31.700 -0.005 0.000 0.780 256 E N -1.450 118.842 120.200 0.154 0.000 2.299 256 E HA 0.002 4.343 4.350 -0.015 0.000 0.193 256 E C 0.377 177.110 176.600 0.221 0.000 0.998 256 E CA -0.263 56.251 56.400 0.191 0.000 0.851 256 E CB -0.195 29.655 29.700 0.250 0.000 0.795 256 E HN 0.178 nan 8.360 nan 0.000 0.492 257 F N 1.550 121.596 119.950 0.159 0.000 2.543 257 F HA -0.073 4.444 4.527 -0.016 0.000 0.375 257 F C 1.256 177.066 175.800 0.018 0.000 1.075 257 F CA -0.141 57.950 58.000 0.153 0.000 1.225 257 F CB 0.557 39.704 39.000 0.246 0.000 1.099 257 F HN -0.117 nan 8.300 nan 0.000 0.561 258 I N 3.826 124.069 120.570 -0.546 0.000 2.406 258 I HA 0.146 4.307 4.170 -0.015 0.000 0.249 258 I C 1.419 177.426 176.117 -0.183 0.000 1.122 258 I CA 1.409 62.436 61.300 -0.455 0.000 1.431 258 I CB -1.838 35.638 38.000 -0.874 0.000 1.087 258 I HN 0.751 nan 8.210 nan 0.000 0.424 259 G N 1.644 110.322 108.800 -0.203 0.000 2.316 259 G HA2 0.094 4.045 3.960 -0.015 0.000 0.349 259 G HA3 0.094 4.045 3.960 -0.015 0.000 0.349 259 G C -0.947 174.003 174.900 0.083 0.000 1.274 259 G CA -0.275 44.918 45.100 0.155 0.000 1.018 259 G HN 0.335 nan 8.290 nan 0.000 0.486 260 I N -2.765 117.829 120.570 0.041 0.000 2.785 260 I HA 0.904 5.065 4.170 -0.015 0.000 0.302 260 I C -0.552 175.484 176.117 -0.135 0.000 1.069 260 I CA -1.207 59.988 61.300 -0.175 0.000 1.045 260 I CB 2.355 40.243 38.000 -0.185 0.000 1.236 260 I HN 0.564 nan 8.210 nan 0.000 0.429 261 K N 4.357 124.600 120.400 -0.262 0.000 2.350 261 K HA 0.636 4.947 4.320 -0.015 0.000 0.241 261 K C -1.303 175.108 176.600 -0.316 0.000 0.994 261 K CA -1.008 55.162 56.287 -0.195 0.000 0.839 261 K CB 2.622 35.072 32.500 -0.083 0.000 1.244 261 K HN 0.458 nan 8.250 nan 0.000 0.443 262 I N 2.755 123.160 120.570 -0.276 0.000 2.406 262 I HA 0.357 4.518 4.170 -0.015 0.000 0.290 262 I C -0.118 175.861 176.117 -0.229 0.000 0.999 262 I CA -0.701 60.407 61.300 -0.320 0.000 1.124 262 I CB 1.290 39.085 38.000 -0.343 0.000 1.289 262 I HN 0.483 nan 8.210 nan 0.000 0.441 263 I N 6.790 127.197 120.570 -0.272 0.000 2.307 263 I HA 0.148 4.309 4.170 -0.015 0.000 0.289 263 I C -0.303 175.775 176.117 -0.066 0.000 1.021 263 I CA -0.784 60.390 61.300 -0.211 0.000 1.224 263 I CB 0.689 38.449 38.000 -0.400 0.000 1.376 263 I HN 0.373 nan 8.210 nan 0.000 0.470 264 Y N 7.536 127.804 120.300 -0.053 0.000 2.511 264 Y HA 0.307 4.849 4.550 -0.014 0.000 0.332 264 Y C 0.383 176.204 175.900 -0.132 0.000 1.177 264 Y CA -0.525 57.584 58.100 0.016 0.000 1.422 264 Y CB 0.650 39.221 38.460 0.185 0.000 1.271 264 Y HN 0.640 nan 8.280 nan 0.000 0.550 265 S N 4.626 119.953 115.700 -0.623 0.000 2.564 265 S HA 0.627 5.088 4.470 -0.015 0.000 0.274 265 S C -1.648 172.541 174.600 -0.684 0.000 1.124 265 S CA -1.007 56.731 58.200 -0.771 0.000 0.869 265 S CB 2.607 65.542 63.200 -0.441 0.000 1.105 265 S HN 0.642 nan 8.310 nan 0.000 0.472 266 D N -0.593 119.468 120.400 -0.564 0.000 2.596 266 D HA 0.401 5.032 4.640 -0.015 0.000 0.234 266 D C -1.410 174.750 176.300 -0.233 0.000 1.181 266 D CA -0.439 53.391 54.000 -0.283 0.000 0.856 266 D CB 1.720 42.482 40.800 -0.063 0.000 1.498 266 D HN 0.731 nan 8.370 nan 0.000 0.446 267 H N 0.360 119.408 119.070 -0.036 0.000 2.683 267 H HA 0.209 4.755 4.556 -0.016 0.000 0.339 267 H C 0.987 176.355 175.328 0.066 0.000 1.081 267 H CA 0.054 56.106 56.048 0.006 0.000 1.432 267 H CB 1.022 30.805 29.762 0.035 0.000 1.462 267 H HN 0.173 nan 8.280 nan 0.000 0.557 268 R N 1.055 121.690 120.500 0.226 0.000 2.328 268 R HA -0.026 4.305 4.340 -0.015 0.000 0.200 268 R C 0.319 176.845 176.300 0.378 0.000 0.983 268 R CA 0.812 57.105 56.100 0.320 0.000 1.062 268 R CB 0.032 30.486 30.300 0.258 0.000 0.956 268 R HN 0.471 nan 8.270 nan 0.000 0.479 269 S N -0.505 115.368 115.700 0.288 0.000 2.597 269 S HA 0.193 4.653 4.470 -0.015 0.000 0.224 269 S C 0.103 174.874 174.600 0.284 0.000 0.955 269 S CA -0.547 57.793 58.200 0.233 0.000 0.933 269 S CB 0.176 63.437 63.200 0.101 0.000 0.788 269 S HN 0.236 nan 8.310 nan 0.000 0.488 270 K N 1.437 122.039 120.400 0.337 0.000 2.185 270 K HA 0.370 4.681 4.320 -0.015 0.000 0.240 270 K C -0.920 175.810 176.600 0.218 0.000 0.983 270 K CA -0.901 55.533 56.287 0.245 0.000 0.873 270 K CB 0.571 33.184 32.500 0.189 0.000 1.118 270 K HN 0.137 nan 8.250 nan 0.000 0.441 271 D N 1.546 122.023 120.400 0.128 0.000 2.443 271 D HA -0.094 4.537 4.640 -0.015 0.000 0.239 271 D C 1.149 177.511 176.300 0.104 0.000 1.136 271 D CA 0.102 54.131 54.000 0.048 0.000 0.879 271 D CB 1.498 42.328 40.800 0.050 0.000 1.195 271 D HN 0.255 nan 8.370 nan 0.000 0.443 272 V N 2.879 122.825 119.914 0.053 0.000 2.453 272 V HA -0.314 3.796 4.120 -0.015 0.000 0.252 272 V C 1.911 178.059 176.094 0.090 0.000 1.068 272 V CA 2.688 65.087 62.300 0.164 0.000 1.070 272 V CB -0.363 31.495 31.823 0.057 0.000 0.664 272 V HN 0.677 nan 8.190 nan 0.000 0.461 273 A N -0.519 122.332 122.820 0.051 0.000 1.898 273 A HA -0.097 4.214 4.320 -0.015 0.000 0.216 273 A C 2.334 179.943 177.584 0.042 0.000 1.181 273 A CA 2.054 54.114 52.037 0.038 0.000 0.620 273 A CB -0.746 18.272 19.000 0.030 0.000 0.819 273 A HN 0.512 nan 8.150 nan 0.000 0.442 274 V N 0.581 120.528 119.914 0.055 0.000 2.343 274 V HA -0.226 3.884 4.120 -0.015 0.000 0.247 274 V C 2.378 178.500 176.094 0.047 0.000 1.051 274 V CA 1.633 63.970 62.300 0.061 0.000 1.036 274 V CB -0.680 31.191 31.823 0.080 0.000 0.654 274 V HN 0.501 nan 8.190 nan 0.000 0.451 275 I N 0.700 121.283 120.570 0.021 0.000 2.315 275 I HA -0.153 4.008 4.170 -0.015 0.000 0.248 275 I C 2.705 178.778 176.117 -0.074 0.000 1.117 275 I CA 1.685 62.946 61.300 -0.064 0.000 1.404 275 I CB -1.675 36.146 38.000 -0.298 0.000 1.071 275 I HN 0.298 nan 8.210 nan 0.000 0.419 276 A N 0.538 123.342 122.820 -0.028 0.000 1.908 276 A HA -0.265 4.046 4.320 -0.015 0.000 0.218 276 A C 2.381 179.953 177.584 -0.020 0.000 1.181 276 A CA 1.970 53.992 52.037 -0.025 0.000 0.627 276 A CB -0.743 18.260 19.000 0.004 0.000 0.818 276 A HN 0.509 nan 8.150 nan 0.000 0.445 277 E N -0.111 120.095 120.200 0.010 0.000 2.085 277 E HA -0.166 4.175 4.350 -0.015 0.000 0.194 277 E C 2.084 178.716 176.600 0.053 0.000 0.994 277 E CA 1.459 57.879 56.400 0.034 0.000 0.801 277 E CB -0.095 29.637 29.700 0.053 0.000 0.743 277 E HN 0.577 nan 8.360 nan 0.000 0.453 278 S N 0.556 116.290 115.700 0.057 0.000 2.402 278 S HA -0.087 4.374 4.470 -0.015 0.000 0.229 278 S C 1.890 176.477 174.600 -0.021 0.000 1.021 278 S CA 0.631 58.914 58.200 0.137 0.000 0.974 278 S CB -0.069 63.222 63.200 0.152 0.000 0.800 278 S HN 0.310 nan 8.310 nan 0.000 0.484 279 I N 1.909 122.327 120.570 -0.252 0.000 2.286 279 I HA -0.122 4.039 4.170 -0.015 0.000 0.248 279 I C 2.378 178.425 176.117 -0.116 0.000 1.115 279 I CA 1.348 62.439 61.300 -0.349 0.000 1.392 279 I CB -0.951 36.895 38.000 -0.256 0.000 1.065 279 I HN 0.289 nan 8.210 nan 0.000 0.418 280 R N -0.169 120.307 120.500 -0.041 0.000 2.092 280 R HA -0.166 4.164 4.340 -0.015 0.000 0.231 280 R C 2.223 178.535 176.300 0.021 0.000 1.119 280 R CA 1.203 57.300 56.100 -0.004 0.000 0.970 280 R CB -0.370 29.933 30.300 0.006 0.000 0.864 280 R HN 0.185 nan 8.270 nan 0.000 0.440 281 M N 0.993 120.625 119.600 0.055 0.000 2.108 281 M HA -0.132 4.339 4.480 -0.015 0.000 0.261 281 M C 2.113 178.429 176.300 0.028 0.000 1.066 281 M CA 1.892 57.220 55.300 0.046 0.000 1.107 281 M CB -0.349 32.306 32.600 0.092 0.000 1.356 281 M HN 0.138 nan 8.290 nan 0.000 0.406 282 A N -0.160 122.739 122.820 0.132 0.000 1.902 282 A HA -0.176 4.135 4.320 -0.015 0.000 0.217 282 A C 2.209 179.847 177.584 0.090 0.000 1.181 282 A CA 2.074 54.229 52.037 0.197 0.000 0.623 282 A CB -0.720 18.466 19.000 0.310 0.000 0.818 282 A HN 0.641 nan 8.150 nan 0.000 0.443 283 M N -0.651 118.971 119.600 0.036 0.000 2.086 283 M HA -0.121 4.350 4.480 -0.015 0.000 0.261 283 M C 2.356 178.669 176.300 0.021 0.000 1.067 283 M CA 1.539 56.848 55.300 0.015 0.000 1.116 283 M CB -0.771 31.826 32.600 -0.006 0.000 1.348 283 M HN 0.515 nan 8.290 nan 0.000 0.407 284 G N 0.468 109.280 108.800 0.021 0.000 2.440 284 G HA2 -0.186 3.764 3.960 -0.015 0.000 0.218 284 G HA3 -0.186 3.764 3.960 -0.015 0.000 0.218 284 G C 1.351 176.276 174.900 0.041 0.000 1.154 284 G CA 0.604 45.715 45.100 0.019 0.000 0.767 284 G HN 0.207 nan 8.290 nan 0.000 0.552 285 L N 0.389 121.654 121.223 0.070 0.000 2.141 285 L HA 0.114 4.445 4.340 -0.015 0.000 0.209 285 L C 2.889 179.870 176.870 0.184 0.000 1.094 285 L CA 1.031 55.969 54.840 0.164 0.000 0.763 285 L CB -0.767 41.339 42.059 0.078 0.000 0.908 285 L HN 0.172 nan 8.230 nan 0.000 0.437 286 R N -0.799 119.765 120.500 0.106 0.000 2.066 286 R HA -0.113 4.217 4.340 -0.015 0.000 0.232 286 R C 2.084 178.410 176.300 0.043 0.000 1.131 286 R CA 1.100 57.251 56.100 0.085 0.000 0.955 286 R CB -0.296 30.038 30.300 0.057 0.000 0.851 286 R HN 0.244 nan 8.270 nan 0.000 0.432 287 I N 1.390 121.964 120.570 0.008 0.000 2.127 287 I HA -0.272 3.889 4.170 -0.015 0.000 0.241 287 I C 2.312 178.368 176.117 -0.102 0.000 1.075 287 I CA 1.448 62.726 61.300 -0.036 0.000 1.334 287 I CB -0.923 37.054 38.000 -0.037 0.000 1.040 287 I HN 0.074 nan 8.210 nan 0.000 0.405 288 K N 0.148 120.449 120.400 -0.165 0.000 2.097 288 K HA -0.081 4.230 4.320 -0.015 0.000 0.205 288 K C 0.264 176.421 176.600 -0.738 0.000 1.050 288 K CA 1.079 57.073 56.287 -0.488 0.000 0.938 288 K CB -0.111 32.033 32.500 -0.593 0.000 0.718 288 K HN 0.249 nan 8.250 nan 0.000 0.442 289 F N 0.607 120.558 119.950 0.001 0.000 2.584 289 F HA 0.232 4.750 4.527 -0.015 0.000 0.328 289 F C -1.789 174.013 175.800 0.004 0.000 1.407 289 F CA -1.831 56.170 58.000 0.002 0.000 1.145 289 F CB 1.413 40.415 39.000 0.003 0.000 1.440 289 F HN -0.087 nan 8.300 nan 0.000 0.580 290 P HA -0.074 nan 4.420 nan 0.000 0.230 290 P C 1.416 178.763 177.300 0.079 0.000 1.158 290 P CA 1.177 64.322 63.100 0.074 0.000 0.769 290 P CB 0.405 32.123 31.700 0.031 0.000 0.807 291 T N -1.341 113.270 114.554 0.096 0.000 3.057 291 T HA 0.097 4.438 4.350 -0.015 0.000 0.254 291 T C 1.515 176.262 174.700 0.078 0.000 1.094 291 T CA 0.476 62.622 62.100 0.077 0.000 1.088 291 T CB 0.029 68.938 68.868 0.069 0.000 0.934 291 T HN -0.146 nan 8.240 nan 0.000 0.497 292 V N 0.195 120.170 119.914 0.101 0.000 3.048 292 V HA 0.276 4.387 4.120 -0.015 0.000 0.241 292 V C 0.636 176.733 176.094 0.004 0.000 1.129 292 V CA 0.231 62.556 62.300 0.041 0.000 1.128 292 V CB 0.602 32.430 31.823 0.008 0.000 0.849 292 V HN 0.096 nan 8.190 nan 0.000 0.475 293 V N 1.467 121.414 119.914 0.056 0.000 2.334 293 V HA 0.540 4.651 4.120 -0.015 0.000 0.267 293 V C 1.234 177.362 176.094 0.055 0.000 1.040 293 V CA 0.460 62.784 62.300 0.040 0.000 0.866 293 V CB 0.521 32.400 31.823 0.093 0.000 1.019 293 V HN 0.329 nan 8.190 nan 0.000 0.468 294 A N 3.795 126.617 122.820 0.003 0.000 2.014 294 A HA 0.533 4.844 4.320 -0.015 0.000 0.218 294 A C 1.322 179.040 177.584 0.223 0.000 1.163 294 A CA 1.370 53.435 52.037 0.046 0.000 0.652 294 A CB -0.114 18.794 19.000 -0.155 0.000 0.808 294 A HN 1.286 nan 8.150 nan 0.000 0.449 295 G N -2.471 106.451 108.800 0.203 0.000 2.491 295 G HA2 0.359 4.310 3.960 -0.015 0.000 0.183 295 G HA3 0.359 4.310 3.960 -0.015 0.000 0.183 295 G C -1.161 173.962 174.900 0.372 0.000 1.221 295 G CA -0.151 45.143 45.100 0.324 0.000 0.996 295 G HN 0.647 nan 8.290 nan 0.000 0.474 296 F N 0.813 120.906 119.950 0.238 0.000 2.599 296 F HA 0.730 5.249 4.527 -0.014 0.000 0.311 296 F C -1.534 174.371 175.800 0.175 0.000 1.076 296 F CA -0.494 57.627 58.000 0.203 0.000 0.937 296 F CB 2.636 41.783 39.000 0.245 0.000 1.282 296 F HN 0.648 nan 8.300 nan 0.000 0.460 297 D N 3.108 122.992 120.400 -0.861 0.000 2.655 297 D HA 0.445 5.076 4.640 -0.015 0.000 0.229 297 D C -1.848 174.010 176.300 -0.738 0.000 1.229 297 D CA -0.280 53.415 54.000 -0.509 0.000 0.807 297 D CB 2.177 42.881 40.800 -0.160 0.000 1.514 297 D HN 0.578 nan 8.370 nan 0.000 0.444 298 L N 1.997 123.136 121.223 -0.140 0.000 2.296 298 L HA 0.679 5.009 4.340 -0.015 0.000 0.286 298 L C 0.225 177.029 176.870 -0.110 0.000 1.023 298 L CA -0.927 53.842 54.840 -0.118 0.000 0.812 298 L CB 1.547 43.650 42.059 0.074 0.000 1.223 298 L HN 0.351 nan 8.230 nan 0.000 0.421 299 V N 0.032 119.818 119.914 -0.213 0.000 3.181 299 V HA 1.103 5.213 4.120 -0.015 0.000 0.314 299 V C 0.180 176.237 176.094 -0.062 0.000 1.173 299 V CA -0.047 62.085 62.300 -0.281 0.000 1.052 299 V CB 1.336 32.951 31.823 -0.348 0.000 1.123 299 V HN 0.978 nan 8.190 nan 0.000 0.454 300 G N -0.327 108.512 108.800 0.066 0.000 2.525 300 G HA2 0.013 3.964 3.960 -0.015 0.000 0.685 300 G HA3 0.013 3.964 3.960 -0.015 0.000 0.685 300 G C -0.846 173.985 174.900 -0.115 0.000 1.290 300 G CA -0.056 45.171 45.100 0.212 0.000 0.915 300 G HN 1.965 nan 8.290 nan 0.000 0.548 301 H N 0.922 119.515 119.070 -0.796 0.000 3.138 301 H HA 0.268 4.812 4.556 -0.019 0.000 0.275 301 H C 1.546 176.561 175.328 -0.522 0.000 0.997 301 H CA 0.952 56.204 56.048 -1.327 0.000 1.460 301 H CB 0.813 29.755 29.762 -1.367 0.000 1.524 301 H HN 0.692 nan 8.280 nan 0.000 0.532 302 E N 2.758 122.830 120.200 -0.214 0.000 2.107 302 E HA -0.152 4.189 4.350 -0.015 0.000 0.191 302 E C 0.807 177.278 176.600 -0.214 0.000 0.982 302 E CA 0.826 57.159 56.400 -0.111 0.000 0.809 302 E CB 0.378 30.100 29.700 0.037 0.000 0.756 302 E HN 0.692 nan 8.360 nan 0.000 0.459 303 D N -0.400 119.775 120.400 -0.375 0.000 2.144 303 D HA -0.133 4.498 4.640 -0.015 0.000 0.199 303 D C 1.923 177.986 176.300 -0.395 0.000 0.984 303 D CA 1.934 55.739 54.000 -0.325 0.000 0.834 303 D CB -0.159 40.480 40.800 -0.268 0.000 0.955 303 D HN 0.336 nan 8.370 nan 0.000 0.465 304 T N -3.202 110.997 114.554 -0.592 0.000 3.022 304 T HA 0.322 4.663 4.350 -0.015 0.000 0.250 304 T C 1.150 175.683 174.700 -0.279 0.000 1.060 304 T CA 0.125 61.988 62.100 -0.396 0.000 1.013 304 T CB 0.419 69.061 68.868 -0.376 0.000 0.982 304 T HN 0.045 nan 8.240 nan 0.000 0.508 305 G N 0.163 108.818 108.800 -0.242 0.000 2.531 305 G HA2 0.521 4.471 3.960 -0.015 0.000 0.281 305 G HA3 0.521 4.471 3.960 -0.015 0.000 0.281 305 G C -0.956 173.830 174.900 -0.191 0.000 1.382 305 G CA -0.884 44.124 45.100 -0.153 0.000 1.045 305 G HN 0.469 nan 8.290 nan 0.000 0.533 306 H N -0.900 118.121 119.070 -0.081 0.000 2.690 306 H HA 0.371 4.918 4.556 -0.015 0.000 0.365 306 H C 1.154 176.400 175.328 -0.138 0.000 1.142 306 H CA 0.698 56.623 56.048 -0.204 0.000 1.417 306 H CB 1.008 30.451 29.762 -0.531 0.000 1.446 306 H HN 0.548 nan 8.280 nan 0.000 0.599 307 S N 1.593 117.272 115.700 -0.035 0.000 2.669 307 S HA 0.139 4.600 4.470 -0.015 0.000 0.270 307 S C 1.346 175.948 174.600 0.003 0.000 1.225 307 S CA -0.856 57.337 58.200 -0.013 0.000 0.991 307 S CB 0.691 63.879 63.200 -0.019 0.000 0.987 307 S HN 0.618 nan 8.310 nan 0.000 0.552 308 L N 0.189 121.409 121.223 -0.006 0.000 2.083 308 L HA -0.120 4.210 4.340 -0.015 0.000 0.209 308 L C 2.697 179.556 176.870 -0.019 0.000 1.083 308 L CA 1.992 56.794 54.840 -0.064 0.000 0.752 308 L CB -0.931 40.958 42.059 -0.285 0.000 0.899 308 L HN 0.889 nan 8.230 nan 0.000 0.433 309 H N 0.536 119.552 119.070 -0.089 0.000 2.319 309 H HA -0.209 4.338 4.556 -0.015 0.000 0.299 309 H C 1.900 177.183 175.328 -0.076 0.000 1.092 309 H CA 2.065 58.070 56.048 -0.072 0.000 1.302 309 H CB 0.001 29.721 29.762 -0.070 0.000 1.373 309 H HN 0.227 nan 8.280 nan 0.000 0.497 310 D N -0.361 120.010 120.400 -0.048 0.000 2.172 310 D HA -0.203 4.428 4.640 -0.015 0.000 0.196 310 D C 1.129 177.258 176.300 -0.284 0.000 0.999 310 D CA 1.274 55.161 54.000 -0.188 0.000 0.856 310 D CB -0.319 40.341 40.800 -0.234 0.000 0.934 310 D HN 0.533 nan 8.370 nan 0.000 0.453 311 Y N 0.476 120.713 120.300 -0.104 0.000 2.461 311 Y HA 0.129 4.669 4.550 -0.017 0.000 0.277 311 Y C 1.919 177.749 175.900 -0.117 0.000 1.182 311 Y CA -0.467 57.566 58.100 -0.111 0.000 1.276 311 Y CB -0.132 38.281 38.460 -0.079 0.000 1.087 311 Y HN -0.136 nan 8.280 nan 0.000 0.519 312 K N 0.679 121.047 120.400 -0.054 0.000 2.052 312 K HA -0.277 4.034 4.320 -0.015 0.000 0.215 312 K C 1.738 178.322 176.600 -0.027 0.000 1.053 312 K CA 2.086 58.321 56.287 -0.087 0.000 0.934 312 K CB 0.120 32.483 32.500 -0.229 0.000 0.717 312 K HN 0.160 nan 8.250 nan 0.000 0.450 313 E N 0.073 120.254 120.200 -0.032 0.000 2.065 313 E HA -0.230 4.111 4.350 -0.015 0.000 0.201 313 E C 1.966 178.579 176.600 0.021 0.000 1.016 313 E CA 1.615 58.011 56.400 -0.007 0.000 0.818 313 E CB -0.472 29.221 29.700 -0.012 0.000 0.749 313 E HN 0.502 nan 8.360 nan 0.000 0.453 314 A N 0.816 123.662 122.820 0.042 0.000 1.930 314 A HA -0.076 4.234 4.320 -0.015 0.000 0.217 314 A C 2.360 179.969 177.584 0.041 0.000 1.175 314 A CA 0.933 52.991 52.037 0.034 0.000 0.627 314 A CB -0.563 18.457 19.000 0.033 0.000 0.815 314 A HN 0.197 nan 8.150 nan 0.000 0.443 315 L N -0.927 120.334 121.223 0.064 0.000 2.465 315 L HA -0.028 4.303 4.340 -0.015 0.000 0.224 315 L C 1.972 178.952 176.870 0.183 0.000 1.145 315 L CA 0.306 55.215 54.840 0.116 0.000 0.834 315 L CB -0.291 41.786 42.059 0.031 0.000 0.944 315 L HN 0.316 nan 8.230 nan 0.000 0.451 316 M N -0.971 118.693 119.600 0.107 0.000 2.502 316 M HA 0.062 4.533 4.480 -0.015 0.000 0.243 316 M C 2.099 178.445 176.300 0.077 0.000 1.130 316 M CA 0.662 56.021 55.300 0.098 0.000 1.055 316 M CB -0.235 32.398 32.600 0.055 0.000 1.457 316 M HN 0.168 nan 8.290 nan 0.000 0.488 317 I N 1.198 121.807 120.570 0.064 0.000 2.145 317 I HA -0.287 3.874 4.170 -0.015 0.000 0.244 317 I C -0.563 175.574 176.117 0.034 0.000 1.075 317 I CA 1.930 63.253 61.300 0.038 0.000 1.332 317 I CB -1.721 36.291 38.000 0.020 0.000 1.033 317 I HN 0.166 nan 8.210 nan 0.000 0.410 318 P HA -0.188 nan 4.420 nan 0.000 0.215 318 P C 1.505 178.817 177.300 0.020 0.000 1.157 318 P CA 1.985 65.094 63.100 0.015 0.000 0.868 318 P CB -0.071 31.623 31.700 -0.011 0.000 0.788 319 A N 0.047 122.893 122.820 0.043 0.000 1.908 319 A HA -0.244 4.066 4.320 -0.015 0.000 0.218 319 A C 2.103 179.704 177.584 0.029 0.000 1.181 319 A CA 1.923 53.984 52.037 0.040 0.000 0.627 319 A CB -1.191 17.846 19.000 0.061 0.000 0.818 319 A HN 0.151 nan 8.150 nan 0.000 0.445 320 K N -0.596 119.822 120.400 0.029 0.000 2.209 320 K HA -0.114 4.197 4.320 -0.015 0.000 0.204 320 K C 0.477 177.086 176.600 0.014 0.000 1.048 320 K CA 1.292 57.591 56.287 0.021 0.000 0.940 320 K CB -0.116 32.396 32.500 0.020 0.000 0.729 320 K HN 0.369 nan 8.250 nan 0.000 0.451 321 D N -0.497 119.910 120.400 0.012 0.000 2.339 321 D HA 0.060 4.691 4.640 -0.015 0.000 0.217 321 D C 0.673 176.976 176.300 0.004 0.000 1.050 321 D CA 0.400 54.404 54.000 0.006 0.000 0.856 321 D CB 0.544 41.346 40.800 0.003 0.000 0.922 321 D HN 0.293 nan 8.370 nan 0.000 0.518 322 G N 0.473 109.277 108.800 0.006 0.000 2.249 322 G HA2 -0.252 3.698 3.960 -0.015 0.000 0.273 322 G HA3 -0.252 3.698 3.960 -0.015 0.000 0.273 322 G C 0.144 175.042 174.900 -0.002 0.000 1.036 322 G CA 0.368 45.470 45.100 0.004 0.000 0.824 322 G HN 0.292 nan 8.290 nan 0.000 0.504 323 V N -0.738 119.172 119.914 -0.006 0.000 2.628 323 V HA 0.880 4.991 4.120 -0.015 0.000 0.306 323 V C 0.497 176.573 176.094 -0.030 0.000 1.045 323 V CA -0.283 62.007 62.300 -0.017 0.000 0.905 323 V CB 1.851 33.663 31.823 -0.018 0.000 0.997 323 V HN 0.771 nan 8.190 nan 0.000 0.436 324 K N 3.581 123.956 120.400 -0.042 0.000 2.268 324 K HA 0.671 4.982 4.320 -0.015 0.000 0.276 324 K C -0.901 175.630 176.600 -0.114 0.000 1.080 324 K CA -0.426 55.819 56.287 -0.071 0.000 0.910 324 K CB 0.952 33.421 32.500 -0.053 0.000 1.163 324 K HN 0.629 nan 8.250 nan 0.000 0.465 325 L N 4.782 125.880 121.223 -0.207 0.000 2.259 325 L HA 0.428 4.759 4.340 -0.015 0.000 0.288 325 L C -2.601 173.948 176.870 -0.534 0.000 1.051 325 L CA -2.146 52.511 54.840 -0.306 0.000 0.824 325 L CB 1.287 43.145 42.059 -0.335 0.000 1.206 325 L HN 0.388 nan 8.230 nan 0.000 0.429 326 P HA 0.143 nan 4.420 nan 0.000 0.269 326 P C -1.602 175.423 177.300 -0.458 0.000 1.209 326 P CA 0.346 63.239 63.100 -0.345 0.000 0.776 326 P CB 0.273 31.900 31.700 -0.122 0.000 0.876 327 Y N 0.858 120.886 120.300 -0.453 0.000 2.524 327 Y HA 0.535 5.076 4.550 -0.015 0.000 0.344 327 Y C 0.062 175.418 175.900 -0.908 0.000 1.012 327 Y CA -0.581 57.159 58.100 -0.600 0.000 1.068 327 Y CB 1.338 39.324 38.460 -0.790 0.000 1.249 327 Y HN 0.244 nan 8.280 nan 0.000 0.468 328 F N 2.021 121.827 119.950 -0.240 0.000 2.566 328 F HA 0.342 4.859 4.527 -0.017 0.000 0.347 328 F C -1.080 174.705 175.800 -0.026 0.000 1.515 328 F CA -0.797 57.144 58.000 -0.098 0.000 1.103 328 F CB -0.007 38.951 39.000 -0.071 0.000 1.385 328 F HN 0.220 nan 8.300 nan 0.000 0.560 329 F N 0.280 120.375 119.950 0.241 0.000 2.543 329 F HA 0.129 4.646 4.527 -0.017 0.000 0.375 329 F C 1.202 177.180 175.800 0.295 0.000 1.075 329 F CA -0.369 57.767 58.000 0.228 0.000 1.225 329 F CB -0.131 38.951 39.000 0.136 0.000 1.099 329 F HN 0.184 nan 8.300 nan 0.000 0.561 330 H N 1.837 121.164 119.070 0.429 0.000 3.034 330 H HA 0.427 4.974 4.556 -0.016 0.000 0.324 330 H C -0.101 175.431 175.328 0.340 0.000 1.015 330 H CA 0.470 56.777 56.048 0.432 0.000 1.429 330 H CB 0.182 30.203 29.762 0.432 0.000 1.429 330 H HN 0.697 nan 8.280 nan 0.000 0.585 331 A N 1.708 124.759 122.820 0.386 0.000 2.513 331 A HA 0.534 4.845 4.320 -0.015 0.000 0.296 331 A C 0.709 178.432 177.584 0.232 0.000 1.052 331 A CA -0.306 51.887 52.037 0.259 0.000 0.714 331 A CB 0.760 19.885 19.000 0.209 0.000 1.279 331 A HN 1.134 nan 8.150 nan 0.000 0.397 332 G N 1.025 109.936 108.800 0.185 0.000 2.198 332 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.260 332 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.260 332 G C 0.173 175.208 174.900 0.225 0.000 1.025 332 G CA 0.678 45.892 45.100 0.190 0.000 0.769 332 G HN 1.085 nan 8.290 nan 0.000 0.507 333 E N 0.694 120.997 120.200 0.172 0.000 2.148 333 E HA 0.394 4.735 4.350 -0.015 0.000 0.308 333 E C 0.282 176.867 176.600 -0.026 0.000 1.278 333 E CA 0.570 56.994 56.400 0.040 0.000 1.368 333 E CB -0.111 29.561 29.700 -0.045 0.000 1.229 333 E HN 0.279 nan 8.360 nan 0.000 0.494 334 T N 0.599 115.153 114.554 0.001 0.000 2.889 334 T HA 0.128 4.468 4.350 -0.015 0.000 0.315 334 T C -0.151 174.538 174.700 -0.019 0.000 1.291 334 T CA -0.737 61.360 62.100 -0.004 0.000 1.028 334 T CB 1.523 70.484 68.868 0.156 0.000 1.235 334 T HN 0.103 nan 8.240 nan 0.000 0.491 335 D N 1.151 121.427 120.400 -0.205 0.000 2.348 335 D HA 0.110 4.741 4.640 -0.015 0.000 0.211 335 D C 0.112 176.265 176.300 -0.246 0.000 0.998 335 D CA 0.305 54.167 54.000 -0.229 0.000 0.873 335 D CB 0.225 40.767 40.800 -0.429 0.000 0.925 335 D HN 0.510 nan 8.370 nan 0.000 0.524 336 W N 1.751 123.081 121.300 0.050 0.000 2.170 336 W HA 0.255 4.926 4.660 0.019 0.000 0.336 336 W C 0.893 177.448 176.519 0.059 0.000 1.283 336 W CA -0.525 56.842 57.345 0.037 0.000 1.224 336 W CB 0.667 30.134 29.460 0.012 0.000 1.132 336 W HN -0.291 nan 8.180 nan 0.000 0.571 337 Q N 1.116 121.099 119.800 0.306 0.000 2.305 337 Q HA 0.436 4.767 4.340 -0.015 0.000 0.271 337 Q C 0.516 176.608 176.000 0.154 0.000 1.046 337 Q CA 0.084 55.992 55.803 0.175 0.000 0.798 337 Q CB 1.767 30.542 28.738 0.063 0.000 1.286 337 Q HN 0.877 nan 8.270 nan 0.000 0.435 338 G N 2.213 111.110 108.800 0.162 0.000 2.143 338 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.248 338 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.248 338 G C 0.098 175.048 174.900 0.083 0.000 0.991 338 G CA 0.731 45.907 45.100 0.127 0.000 0.689 338 G HN 0.845 nan 8.290 nan 0.000 0.522 339 T N -2.890 111.719 114.554 0.093 0.000 2.910 339 T HA 0.685 5.026 4.350 -0.015 0.000 0.279 339 T C 1.860 176.556 174.700 -0.007 0.000 0.989 339 T CA 0.828 62.932 62.100 0.008 0.000 0.968 339 T CB 1.312 70.154 68.868 -0.043 0.000 1.135 339 T HN 1.075 nan 8.240 nan 0.000 0.562 340 S N -0.223 115.441 115.700 -0.060 0.000 2.474 340 S HA -0.051 4.409 4.470 -0.015 0.000 0.235 340 S C 1.816 176.390 174.600 -0.043 0.000 0.997 340 S CA 0.614 58.772 58.200 -0.070 0.000 0.949 340 S CB -1.023 62.119 63.200 -0.097 0.000 0.766 340 S HN 0.652 nan 8.310 nan 0.000 0.517 341 I N 3.084 123.646 120.570 -0.014 0.000 2.339 341 I HA -0.097 4.064 4.170 -0.015 0.000 0.245 341 I C 2.390 178.543 176.117 0.059 0.000 1.096 341 I CA 1.349 62.663 61.300 0.023 0.000 1.408 341 I CB -0.409 37.626 38.000 0.058 0.000 1.092 341 I HN 0.347 nan 8.210 nan 0.000 0.423 342 D N 1.319 121.779 120.400 0.101 0.000 2.312 342 D HA -0.160 4.471 4.640 -0.015 0.000 0.211 342 D C 1.920 178.197 176.300 -0.038 0.000 0.964 342 D CA 0.616 54.683 54.000 0.111 0.000 0.877 342 D CB -0.385 40.570 40.800 0.259 0.000 0.924 342 D HN 0.348 nan 8.370 nan 0.000 0.515 343 R N 0.276 120.738 120.500 -0.064 0.000 2.280 343 R HA 0.027 4.358 4.340 -0.015 0.000 0.207 343 R C 1.536 177.778 176.300 -0.096 0.000 1.043 343 R CA 0.111 56.129 56.100 -0.137 0.000 1.006 343 R CB -0.163 30.074 30.300 -0.106 0.000 0.885 343 R HN 0.149 nan 8.270 nan 0.000 0.467 344 N N 1.155 119.826 118.700 -0.048 0.000 2.272 344 N HA -0.159 4.572 4.740 -0.015 0.000 0.185 344 N C 1.667 177.166 175.510 -0.018 0.000 1.014 344 N CA 1.153 54.183 53.050 -0.035 0.000 0.870 344 N CB -0.086 38.401 38.487 0.001 0.000 0.975 344 N HN 0.305 nan 8.380 nan 0.000 0.433 345 I N 0.245 120.810 120.570 -0.008 0.000 2.179 345 I HA -0.244 3.917 4.170 -0.015 0.000 0.242 345 I C 2.262 178.383 176.117 0.005 0.000 1.088 345 I CA 0.627 61.942 61.300 0.025 0.000 1.357 345 I CB -0.311 37.701 38.000 0.019 0.000 1.051 345 I HN 0.064 nan 8.210 nan 0.000 0.409 346 L N 1.035 122.216 121.223 -0.070 0.000 2.012 346 L HA -0.258 4.073 4.340 -0.015 0.000 0.210 346 L C 1.951 178.800 176.870 -0.036 0.000 1.073 346 L CA 2.084 56.880 54.840 -0.073 0.000 0.748 346 L CB -0.804 41.178 42.059 -0.129 0.000 0.891 346 L HN 0.193 nan 8.230 nan 0.000 0.431 347 D N -0.449 119.927 120.400 -0.039 0.000 2.224 347 D HA -0.054 4.577 4.640 -0.015 0.000 0.205 347 D C 2.156 178.442 176.300 -0.023 0.000 0.965 347 D CA 1.196 55.177 54.000 -0.030 0.000 0.852 347 D CB 0.048 40.823 40.800 -0.042 0.000 0.947 347 D HN 0.529 nan 8.370 nan 0.000 0.494 348 A N 0.872 123.693 122.820 0.001 0.000 1.898 348 A HA -0.139 4.172 4.320 -0.015 0.000 0.216 348 A C 2.071 179.793 177.584 0.230 0.000 1.181 348 A CA 0.831 52.959 52.037 0.152 0.000 0.620 348 A CB -0.506 18.635 19.000 0.236 0.000 0.819 348 A HN 0.122 nan 8.150 nan 0.000 0.442 349 L N -0.741 120.588 121.223 0.176 0.000 2.046 349 L HA -0.126 4.205 4.340 -0.015 0.000 0.208 349 L C 2.526 179.520 176.870 0.207 0.000 1.077 349 L CA 1.615 56.590 54.840 0.225 0.000 0.747 349 L CB -0.991 41.231 42.059 0.271 0.000 0.896 349 L HN 0.320 nan 8.230 nan 0.000 0.432 350 M N -1.250 118.417 119.600 0.112 0.000 2.279 350 M HA -0.124 4.347 4.480 -0.015 0.000 0.264 350 M C 1.852 178.234 176.300 0.135 0.000 1.062 350 M CA 1.223 56.575 55.300 0.088 0.000 1.099 350 M CB -0.940 31.678 32.600 0.029 0.000 1.394 350 M HN 0.168 nan 8.290 nan 0.000 0.426 351 L N 0.460 121.790 121.223 0.179 0.000 2.629 351 L HA 0.084 4.415 4.340 -0.015 0.000 0.230 351 L C -0.019 177.040 176.870 0.316 0.000 1.151 351 L CA -0.226 54.773 54.840 0.265 0.000 0.924 351 L CB -0.494 41.756 42.059 0.318 0.000 1.137 351 L HN 0.372 nan 8.230 nan 0.000 0.457 352 N N -0.259 118.578 118.700 0.228 0.000 2.758 352 N HA -0.176 4.555 4.740 -0.015 0.000 0.248 352 N C 0.439 176.020 175.510 0.119 0.000 1.076 352 N CA 1.064 54.210 53.050 0.159 0.000 0.696 352 N CB -1.645 36.909 38.487 0.112 0.000 0.979 352 N HN 0.270 nan 8.380 nan 0.000 0.550 353 T N -0.526 114.126 114.554 0.163 0.000 2.940 353 T HA 0.123 4.464 4.350 -0.015 0.000 0.309 353 T C 1.615 176.258 174.700 -0.095 0.000 1.056 353 T CA 0.780 62.908 62.100 0.047 0.000 1.137 353 T CB 0.637 69.617 68.868 0.188 0.000 0.976 353 T HN 0.300 nan 8.240 nan 0.000 0.547 354 T N 5.578 119.928 114.554 -0.339 0.000 2.851 354 T HA 0.126 4.466 4.350 -0.015 0.000 0.262 354 T C 0.924 175.543 174.700 -0.134 0.000 1.043 354 T CA 0.986 62.903 62.100 -0.305 0.000 1.140 354 T CB 0.080 68.602 68.868 -0.577 0.000 0.872 354 T HN 0.470 nan 8.240 nan 0.000 0.446 355 R N -0.289 120.151 120.500 -0.101 0.000 2.808 355 R HA 0.626 4.957 4.340 -0.015 0.000 0.272 355 R C -1.421 174.944 176.300 0.108 0.000 0.995 355 R CA -0.743 55.394 56.100 0.060 0.000 0.917 355 R CB 1.990 32.419 30.300 0.214 0.000 1.217 355 R HN 0.121 nan 8.270 nan 0.000 0.471 356 I N 0.956 121.594 120.570 0.113 0.000 2.339 356 I HA 0.271 4.432 4.170 -0.015 0.000 0.290 356 I C 0.704 176.901 176.117 0.133 0.000 0.994 356 I CA -0.460 60.936 61.300 0.159 0.000 1.191 356 I CB 1.913 40.003 38.000 0.149 0.000 1.343 356 I HN 0.653 nan 8.210 nan 0.000 0.458 357 G N 4.585 113.481 108.800 0.160 0.000 2.358 357 G HA2 0.271 4.222 3.960 -0.015 0.000 0.273 357 G HA3 0.271 4.222 3.960 -0.015 0.000 0.273 357 G C 0.437 175.346 174.900 0.014 0.000 1.215 357 G CA 0.276 45.375 45.100 -0.002 0.000 0.910 357 G HN 0.952 nan 8.290 nan 0.000 0.467 358 H N 2.112 121.136 119.070 -0.077 0.000 4.806 358 H HA -0.297 4.249 4.556 -0.017 0.000 0.061 358 H C 2.189 177.594 175.328 0.128 0.000 0.604 358 H CA 2.087 58.155 56.048 0.034 0.000 0.938 358 H CB -1.478 28.339 29.762 0.092 0.000 0.431 358 H HN 1.882 nan 8.280 nan 0.000 0.803 359 G N 1.422 110.392 108.800 0.284 0.000 2.296 359 G HA2 -0.361 3.590 3.960 -0.015 0.000 0.282 359 G HA3 -0.361 3.590 3.960 -0.015 0.000 0.282 359 G C 0.777 175.806 174.900 0.216 0.000 1.014 359 G CA 1.231 46.457 45.100 0.211 0.000 0.812 359 G HN 0.571 nan 8.290 nan 0.000 0.508 360 F N 0.843 120.867 119.950 0.124 0.000 2.115 360 F HA -0.045 4.442 4.527 -0.068 0.000 0.300 360 F C 2.472 178.286 175.800 0.023 0.000 1.092 360 F CA 2.576 60.611 58.000 0.059 0.000 1.245 360 F CB -0.060 38.949 39.000 0.016 0.000 0.995 360 F HN 0.359 nan 8.300 nan 0.000 0.481 361 A N 0.016 122.966 122.820 0.217 0.000 2.278 361 A HA 0.103 4.414 4.320 -0.015 0.000 0.212 361 A C 2.049 179.716 177.584 0.138 0.000 1.213 361 A CA 0.051 52.180 52.037 0.154 0.000 0.840 361 A CB -0.896 18.261 19.000 0.261 0.000 0.866 361 A HN 0.544 nan 8.150 nan 0.000 0.489 362 L N 0.384 121.649 121.223 0.070 0.000 2.012 362 L HA -0.195 4.135 4.340 -0.015 0.000 0.210 362 L C 2.794 179.674 176.870 0.016 0.000 1.073 362 L CA 2.234 57.111 54.840 0.061 0.000 0.748 362 L CB -0.344 41.705 42.059 -0.017 0.000 0.891 362 L HN 0.628 nan 8.230 nan 0.000 0.431 363 S N -1.265 114.386 115.700 -0.081 0.000 2.500 363 S HA -0.167 4.294 4.470 -0.015 0.000 0.239 363 S C 1.576 176.118 174.600 -0.097 0.000 0.989 363 S CA 0.684 58.820 58.200 -0.107 0.000 0.951 363 S CB -0.305 62.807 63.200 -0.146 0.000 0.759 363 S HN 0.460 nan 8.310 nan 0.000 0.523 364 K N 0.177 120.517 120.400 -0.099 0.000 2.444 364 K HA 0.120 4.430 4.320 -0.015 0.000 0.193 364 K C -0.467 175.915 176.600 -0.364 0.000 1.024 364 K CA 0.329 56.487 56.287 -0.214 0.000 1.077 364 K CB 0.072 32.426 32.500 -0.243 0.000 0.833 364 K HN 0.570 nan 8.250 nan 0.000 0.517 365 H N 0.444 119.501 119.070 -0.021 0.000 2.675 365 H HA 0.109 4.656 4.556 -0.015 0.000 0.258 365 H C -1.890 173.436 175.328 -0.003 0.000 1.271 365 H CA -1.818 54.227 56.048 -0.005 0.000 1.462 365 H CB 1.108 30.877 29.762 0.011 0.000 1.467 365 H HN -0.045 nan 8.280 nan 0.000 0.501 366 P HA -0.224 nan 4.420 nan 0.000 0.216 366 P C 1.416 178.758 177.300 0.070 0.000 1.150 366 P CA 1.410 64.530 63.100 0.033 0.000 0.837 366 P CB 0.408 32.108 31.700 0.001 0.000 0.786 367 A N -0.131 122.741 122.820 0.088 0.000 1.898 367 A HA -0.086 4.225 4.320 -0.015 0.000 0.216 367 A C 2.458 180.127 177.584 0.142 0.000 1.181 367 A CA 1.707 53.804 52.037 0.099 0.000 0.620 367 A CB -1.558 17.485 19.000 0.071 0.000 0.819 367 A HN 0.067 nan 8.150 nan 0.000 0.442 368 V N 0.133 120.128 119.914 0.135 0.000 2.358 368 V HA -0.233 3.878 4.120 -0.015 0.000 0.246 368 V C 2.591 178.819 176.094 0.224 0.000 1.047 368 V CA 2.129 64.521 62.300 0.153 0.000 1.035 368 V CB -0.884 30.983 31.823 0.074 0.000 0.658 368 V HN 0.657 nan 8.190 nan 0.000 0.452 369 R N 0.240 120.845 120.500 0.175 0.000 2.080 369 R HA -0.198 4.132 4.340 -0.015 0.000 0.236 369 R C 2.398 178.869 176.300 0.285 0.000 1.137 369 R CA 2.354 58.559 56.100 0.174 0.000 0.943 369 R CB -0.639 29.688 30.300 0.046 0.000 0.846 369 R HN 0.523 nan 8.270 nan 0.000 0.431 370 T N 0.062 114.744 114.554 0.212 0.000 2.720 370 T HA -0.224 4.117 4.350 -0.015 0.000 0.268 370 T C 1.428 176.343 174.700 0.358 0.000 1.037 370 T CA 1.721 63.964 62.100 0.239 0.000 1.144 370 T CB -0.496 68.462 68.868 0.150 0.000 0.864 370 T HN 0.426 nan 8.240 nan 0.000 0.444 371 Y N 1.878 122.293 120.300 0.191 0.000 2.181 371 Y HA -0.177 4.363 4.550 -0.017 0.000 0.288 371 Y C 2.814 178.813 175.900 0.164 0.000 1.146 371 Y CA 1.662 59.858 58.100 0.159 0.000 1.164 371 Y CB -0.344 38.181 38.460 0.108 0.000 0.982 371 Y HN 0.267 nan 8.280 nan 0.000 0.515 372 S N -0.726 115.140 115.700 0.277 0.000 2.383 372 S HA -0.263 4.198 4.470 -0.015 0.000 0.227 372 S C 1.886 176.537 174.600 0.085 0.000 1.026 372 S CA 1.095 59.393 58.200 0.165 0.000 0.981 372 S CB -1.156 62.205 63.200 0.269 0.000 0.818 372 S HN 0.719 nan 8.310 nan 0.000 0.472 373 W N 2.169 123.467 121.300 -0.004 0.000 2.358 373 W HA 0.041 4.692 4.660 -0.015 0.000 0.303 373 W C 2.218 178.668 176.519 -0.116 0.000 1.208 373 W CA 1.615 58.884 57.345 -0.127 0.000 1.274 373 W CB -0.191 29.256 29.460 -0.022 0.000 1.138 373 W HN 0.223 nan 8.180 nan 0.000 0.515 374 K N -0.128 120.300 120.400 0.047 0.000 2.097 374 K HA -0.135 4.176 4.320 -0.015 0.000 0.205 374 K C 1.741 178.159 176.600 -0.304 0.000 1.050 374 K CA 1.175 57.353 56.287 -0.183 0.000 0.938 374 K CB -0.191 32.318 32.500 0.016 0.000 0.718 374 K HN -0.108 nan 8.250 nan 0.000 0.442 375 K N 1.101 121.306 120.400 -0.326 0.000 2.505 375 K HA -0.051 4.259 4.320 -0.015 0.000 0.192 375 K C -0.335 176.134 176.600 -0.219 0.000 1.025 375 K CA 0.309 56.417 56.287 -0.299 0.000 1.086 375 K CB -0.083 32.190 32.500 -0.379 0.000 0.840 375 K HN 0.108 nan 8.250 nan 0.000 0.514 376 D N 1.174 121.417 120.400 -0.262 0.000 2.692 376 D HA -0.185 4.445 4.640 -0.015 0.000 0.233 376 D C -0.925 175.275 176.300 -0.167 0.000 1.172 376 D CA 0.414 54.281 54.000 -0.222 0.000 0.636 376 D CB -0.672 40.041 40.800 -0.145 0.000 1.028 376 D HN 0.084 nan 8.370 nan 0.000 0.419 377 I N 1.591 122.056 120.570 -0.175 0.000 2.307 377 I HA 0.324 4.485 4.170 -0.015 0.000 0.289 377 I C -1.813 174.181 176.117 -0.204 0.000 1.021 377 I CA -2.097 59.113 61.300 -0.151 0.000 1.224 377 I CB 0.764 38.739 38.000 -0.043 0.000 1.376 377 I HN -0.023 nan 8.210 nan 0.000 0.470 378 P HA 0.396 nan 4.420 nan 0.000 0.281 378 P C -0.425 176.807 177.300 -0.113 0.000 1.249 378 P CA -0.478 62.384 63.100 -0.396 0.000 0.810 378 P CB 1.458 32.644 31.700 -0.858 0.000 1.008 379 I N -1.815 118.749 120.570 -0.009 0.000 2.499 379 I HA 0.464 4.625 4.170 -0.015 0.000 0.296 379 I C -0.200 175.909 176.117 -0.013 0.000 0.992 379 I CA -0.811 60.508 61.300 0.033 0.000 1.297 379 I CB 1.028 39.078 38.000 0.084 0.000 1.410 379 I HN 0.175 nan 8.210 nan 0.000 0.507 380 E N 5.073 125.251 120.200 -0.037 0.000 2.035 380 E HA 0.316 4.657 4.350 -0.015 0.000 0.271 380 E C -0.720 175.758 176.600 -0.202 0.000 0.953 380 E CA -0.634 55.708 56.400 -0.096 0.000 0.777 380 E CB 1.913 31.579 29.700 -0.058 0.000 1.104 380 E HN 0.561 nan 8.360 nan 0.000 0.408 381 V N 3.214 123.053 119.914 -0.124 0.000 2.432 381 V HA 0.267 4.378 4.120 -0.015 0.000 0.275 381 V C -0.683 175.337 176.094 -0.123 0.000 1.043 381 V CA -0.382 61.859 62.300 -0.099 0.000 0.925 381 V CB 0.683 32.462 31.823 -0.072 0.000 0.985 381 V HN 0.800 nan 8.190 nan 0.000 0.466 382 C N 9.361 128.619 119.300 -0.070 0.000 2.621 382 C HA 0.448 4.899 4.460 -0.015 0.000 0.272 382 C C -0.845 174.160 174.990 0.024 0.000 1.119 382 C CA -0.727 58.283 59.018 -0.014 0.000 1.593 382 C CB 0.456 28.200 27.740 0.007 0.000 1.749 382 C HN 0.854 nan 8.230 nan 0.000 0.420 383 P HA -0.118 nan 4.420 nan 0.000 0.215 383 P C 1.508 178.736 177.300 -0.120 0.000 1.157 383 P CA 1.555 64.598 63.100 -0.094 0.000 0.863 383 P CB 0.433 32.038 31.700 -0.159 0.000 0.787 384 I N -0.108 120.337 120.570 -0.208 0.000 2.226 384 I HA -0.219 3.942 4.170 -0.015 0.000 0.245 384 I C 2.844 178.592 176.117 -0.616 0.000 1.100 384 I CA 1.620 62.664 61.300 -0.427 0.000 1.374 384 I CB -0.845 36.800 38.000 -0.591 0.000 1.057 384 I HN 0.045 nan 8.210 nan 0.000 0.413 385 S N 1.239 116.632 115.700 -0.512 0.000 2.359 385 S HA -0.273 4.187 4.470 -0.015 0.000 0.223 385 S C 1.723 176.057 174.600 -0.443 0.000 1.039 385 S CA 2.381 60.213 58.200 -0.613 0.000 1.042 385 S CB -0.656 62.566 63.200 0.035 0.000 0.915 385 S HN 0.504 nan 8.310 nan 0.000 0.439 386 N N 0.277 118.856 118.700 -0.201 0.000 2.205 386 N HA -0.167 4.564 4.740 -0.015 0.000 0.186 386 N C 2.081 177.436 175.510 -0.257 0.000 1.015 386 N CA 1.270 54.210 53.050 -0.184 0.000 0.862 386 N CB -0.181 38.355 38.487 0.083 0.000 0.986 386 N HN 0.583 nan 8.380 nan 0.000 0.429 387 Q N 0.820 120.447 119.800 -0.288 0.000 2.020 387 Q HA -0.065 4.266 4.340 -0.015 0.000 0.198 387 Q C 2.043 177.743 176.000 -0.500 0.000 0.974 387 Q CA 1.012 56.603 55.803 -0.354 0.000 0.829 387 Q CB 0.192 28.704 28.738 -0.377 0.000 0.894 387 Q HN 0.146 nan 8.270 nan 0.000 0.433 388 V N 1.199 120.726 119.914 -0.645 0.000 2.343 388 V HA -0.240 3.871 4.120 -0.015 0.000 0.247 388 V C 2.029 177.854 176.094 -0.448 0.000 1.051 388 V CA 1.401 63.329 62.300 -0.620 0.000 1.036 388 V CB -0.366 31.002 31.823 -0.759 0.000 0.654 388 V HN 0.404 nan 8.190 nan 0.000 0.451 389 L N -0.437 120.488 121.223 -0.495 0.000 2.645 389 L HA 0.119 4.450 4.340 -0.015 0.000 0.235 389 L C 1.040 177.764 176.870 -0.242 0.000 1.150 389 L CA 0.323 54.912 54.840 -0.418 0.000 0.911 389 L CB -0.606 41.167 42.059 -0.477 0.000 1.077 389 L HN 0.389 nan 8.230 nan 0.000 0.438 390 K N -1.856 118.405 120.400 -0.231 0.000 3.339 390 K HA -0.206 4.105 4.320 -0.015 0.000 0.299 390 K C 0.844 177.337 176.600 -0.177 0.000 1.270 390 K CA 0.033 56.231 56.287 -0.149 0.000 0.875 390 K CB -1.283 31.181 32.500 -0.060 0.000 1.298 390 K HN 0.098 nan 8.250 nan 0.000 0.485 391 L N -0.171 120.884 121.223 -0.280 0.000 2.217 391 L HA 0.077 4.408 4.340 -0.015 0.000 0.211 391 L C 0.827 177.553 176.870 -0.240 0.000 1.107 391 L CA 1.302 55.889 54.840 -0.421 0.000 0.783 391 L CB 0.217 41.735 42.059 -0.903 0.000 0.919 391 L HN 0.258 nan 8.230 nan 0.000 0.442 392 V N -2.138 117.692 119.914 -0.140 0.000 2.852 392 V HA 0.238 4.349 4.120 -0.015 0.000 0.300 392 V C 0.747 176.814 176.094 -0.044 0.000 1.205 392 V CA -0.143 62.142 62.300 -0.025 0.000 0.940 392 V CB 2.125 34.002 31.823 0.088 0.000 1.047 392 V HN 0.041 nan 8.190 nan 0.000 0.429 393 S N 3.090 118.778 115.700 -0.020 0.000 2.329 393 S HA 0.008 4.469 4.470 -0.015 0.000 0.215 393 S C 0.526 175.124 174.600 -0.003 0.000 1.031 393 S CA 1.376 59.566 58.200 -0.015 0.000 0.985 393 S CB -0.008 63.200 63.200 0.013 0.000 0.917 393 S HN 0.895 nan 8.310 nan 0.000 0.441 394 D N 0.818 121.236 120.400 0.029 0.000 2.373 394 D HA 0.240 4.870 4.640 -0.015 0.000 0.227 394 D C 0.685 177.029 176.300 0.074 0.000 1.091 394 D CA -0.172 53.861 54.000 0.056 0.000 0.840 394 D CB 0.698 41.539 40.800 0.069 0.000 1.060 394 D HN 0.088 nan 8.370 nan 0.000 0.502 395 L N 3.462 124.731 121.223 0.076 0.000 2.450 395 L HA -0.055 4.276 4.340 -0.015 0.000 0.224 395 L C 2.332 179.277 176.870 0.125 0.000 1.149 395 L CA 0.534 55.441 54.840 0.110 0.000 0.816 395 L CB -0.087 42.009 42.059 0.061 0.000 0.932 395 L HN 0.321 nan 8.230 nan 0.000 0.449 396 R N 0.122 120.702 120.500 0.132 0.000 2.159 396 R HA -0.146 4.185 4.340 -0.015 0.000 0.237 396 R C 1.243 177.590 176.300 0.078 0.000 1.131 396 R CA 1.363 57.536 56.100 0.123 0.000 0.982 396 R CB -0.362 30.026 30.300 0.146 0.000 0.868 396 R HN 0.512 nan 8.270 nan 0.000 0.453 397 N N -0.209 118.535 118.700 0.073 0.000 2.322 397 N HA -0.045 4.686 4.740 -0.015 0.000 0.194 397 N C -0.235 175.289 175.510 0.022 0.000 1.126 397 N CA -0.203 52.867 53.050 0.034 0.000 0.845 397 N CB 0.194 38.692 38.487 0.020 0.000 0.976 397 N HN 0.148 nan 8.380 nan 0.000 0.475 398 H N 2.320 121.379 119.070 -0.019 0.000 2.964 398 H HA 0.018 4.582 4.556 0.013 0.000 0.328 398 H C -1.435 173.796 175.328 -0.160 0.000 1.030 398 H CA -1.036 54.979 56.048 -0.055 0.000 1.445 398 H CB 1.239 30.995 29.762 -0.011 0.000 1.449 398 H HN 0.163 nan 8.280 nan 0.000 0.581 399 P HA -0.123 nan 4.420 nan 0.000 0.228 399 P C 1.409 178.637 177.300 -0.121 0.000 1.151 399 P CA 0.431 63.333 63.100 -0.330 0.000 0.770 399 P CB 0.363 31.652 31.700 -0.685 0.000 0.786 400 V N 0.336 120.331 119.914 0.135 0.000 2.809 400 V HA -0.129 3.982 4.120 -0.015 0.000 0.256 400 V C 2.694 178.790 176.094 0.003 0.000 1.080 400 V CA 1.463 63.800 62.300 0.061 0.000 1.102 400 V CB -1.403 30.454 31.823 0.056 0.000 0.705 400 V HN 0.103 nan 8.190 nan 0.000 0.475 401 A N 0.115 122.943 122.820 0.014 0.000 1.917 401 A HA -0.289 4.022 4.320 -0.015 0.000 0.219 401 A C 2.413 179.982 177.584 -0.025 0.000 1.182 401 A CA 2.759 54.790 52.037 -0.009 0.000 0.633 401 A CB -0.965 18.034 19.000 -0.002 0.000 0.819 401 A HN 0.478 nan 8.150 nan 0.000 0.448 402 T N -0.054 114.474 114.554 -0.044 0.000 2.746 402 T HA -0.082 4.259 4.350 -0.015 0.000 0.267 402 T C 1.684 176.353 174.700 -0.051 0.000 1.039 402 T CA 1.457 63.524 62.100 -0.056 0.000 1.142 402 T CB -0.259 68.561 68.868 -0.080 0.000 0.866 402 T HN 0.217 nan 8.240 nan 0.000 0.444 403 L N 0.643 121.832 121.223 -0.056 0.000 2.141 403 L HA 0.148 4.479 4.340 -0.015 0.000 0.209 403 L C 2.351 179.247 176.870 0.043 0.000 1.094 403 L CA 1.468 56.287 54.840 -0.035 0.000 0.763 403 L CB -0.930 41.073 42.059 -0.093 0.000 0.908 403 L HN 0.333 nan 8.230 nan 0.000 0.437 404 M N -1.330 118.284 119.600 0.022 0.000 2.175 404 M HA -0.146 4.325 4.480 -0.015 0.000 0.264 404 M C 2.271 178.589 176.300 0.029 0.000 1.063 404 M CA 1.651 56.972 55.300 0.035 0.000 1.119 404 M CB -0.499 32.109 32.600 0.014 0.000 1.377 404 M HN 0.259 nan 8.290 nan 0.000 0.415 405 A N 0.148 122.972 122.820 0.006 0.000 2.070 405 A HA -0.118 4.193 4.320 -0.015 0.000 0.220 405 A C 2.059 179.641 177.584 -0.003 0.000 1.159 405 A CA 1.931 53.965 52.037 -0.004 0.000 0.656 405 A CB -0.931 18.056 19.000 -0.021 0.000 0.800 405 A HN 0.597 nan 8.150 nan 0.000 0.453 406 T N -5.014 109.543 114.554 0.006 0.000 3.092 406 T HA 0.432 4.773 4.350 -0.015 0.000 0.258 406 T C 1.102 175.835 174.700 0.055 0.000 1.031 406 T CA 0.889 62.987 62.100 -0.003 0.000 0.925 406 T CB -0.008 68.827 68.868 -0.055 0.000 1.036 406 T HN 1.646 nan 8.240 nan 0.000 0.544 407 G N 1.703 110.557 108.800 0.089 0.000 2.273 407 G HA2 -0.285 3.665 3.960 -0.015 0.000 0.280 407 G HA3 -0.285 3.665 3.960 -0.015 0.000 0.280 407 G C -0.120 174.901 174.900 0.202 0.000 1.047 407 G CA 0.238 45.415 45.100 0.128 0.000 0.869 407 G HN 0.961 nan 8.290 nan 0.000 0.502 408 H N 1.209 120.350 119.070 0.118 0.000 2.871 408 H HA 0.382 4.932 4.556 -0.009 0.000 0.355 408 H C -1.609 173.802 175.328 0.139 0.000 1.092 408 H CA -0.087 56.069 56.048 0.179 0.000 1.420 408 H CB 0.853 30.674 29.762 0.100 0.000 1.400 408 H HN 0.187 nan 8.280 nan 0.000 0.604 409 P HA 0.041 nan 4.420 nan 0.000 0.271 409 P C -0.862 176.374 177.300 -0.107 0.000 1.233 409 P CA 0.286 63.290 63.100 -0.160 0.000 0.764 409 P CB 0.121 31.617 31.700 -0.340 0.000 0.825 410 M N 2.536 122.121 119.600 -0.026 0.000 2.603 410 M HA 0.654 5.125 4.480 -0.015 0.000 0.275 410 M C -1.435 174.872 176.300 0.012 0.000 1.226 410 M CA -1.226 54.066 55.300 -0.013 0.000 0.870 410 M CB 2.430 35.059 32.600 0.048 0.000 1.716 410 M HN 0.058 nan 8.290 nan 0.000 0.482 411 V N -0.039 119.872 119.914 -0.005 0.000 2.914 411 V HA 0.757 4.868 4.120 -0.015 0.000 0.314 411 V C -0.966 175.099 176.094 -0.049 0.000 1.084 411 V CA -0.797 61.511 62.300 0.013 0.000 0.963 411 V CB 2.139 34.007 31.823 0.075 0.000 1.025 411 V HN 0.829 nan 8.190 nan 0.000 0.432 412 I N 2.615 123.127 120.570 -0.096 0.000 2.377 412 I HA 0.746 4.907 4.170 -0.015 0.000 0.293 412 I C 0.326 176.440 176.117 -0.005 0.000 0.987 412 I CA 0.277 61.473 61.300 -0.174 0.000 1.185 412 I CB 1.108 38.769 38.000 -0.564 0.000 1.341 412 I HN 0.984 nan 8.210 nan 0.000 0.455 413 S N 2.710 118.425 115.700 0.025 0.000 2.794 413 S HA 0.590 5.051 4.470 -0.015 0.000 0.299 413 S C 0.553 175.254 174.600 0.168 0.000 1.179 413 S CA 0.131 58.418 58.200 0.146 0.000 0.838 413 S CB 1.714 65.013 63.200 0.165 0.000 1.206 413 S HN 0.670 nan 8.310 nan 0.000 0.523 414 S N 0.378 116.239 115.700 0.269 0.000 2.549 414 S HA 0.259 4.720 4.470 -0.015 0.000 0.225 414 S C 0.649 175.479 174.600 0.384 0.000 1.039 414 S CA 0.912 59.293 58.200 0.301 0.000 0.942 414 S CB -0.057 63.339 63.200 0.326 0.000 0.881 414 S HN 0.795 nan 8.310 nan 0.000 0.503 415 D N 2.359 123.004 120.400 0.409 0.000 4.295 415 D HA -0.207 4.424 4.640 -0.015 0.000 0.191 415 D C -1.164 175.461 176.300 0.543 0.000 1.005 415 D CA 2.402 56.741 54.000 0.565 0.000 2.235 415 D CB -1.624 39.541 40.800 0.609 0.000 1.149 415 D HN 0.565 nan 8.370 nan 0.000 0.414 416 D N 0.462 121.106 120.400 0.407 0.000 2.849 416 D HA 0.255 4.886 4.640 -0.015 0.000 0.314 416 D C -1.942 174.207 176.300 -0.251 0.000 1.210 416 D CA -0.651 53.416 54.000 0.111 0.000 0.756 416 D CB 1.631 42.491 40.800 0.099 0.000 1.222 416 D HN 0.149 nan 8.370 nan 0.000 0.521 417 P HA -0.303 nan 4.420 nan 0.000 0.216 417 P C 1.592 178.879 177.300 -0.022 0.000 1.157 417 P CA 1.234 64.385 63.100 0.085 0.000 0.880 417 P CB 0.313 32.114 31.700 0.168 0.000 0.791 418 A N -0.785 122.028 122.820 -0.010 0.000 1.948 418 A HA -0.203 4.108 4.320 -0.015 0.000 0.220 418 A C 2.328 179.877 177.584 -0.058 0.000 1.177 418 A CA 2.416 54.455 52.037 0.003 0.000 0.636 418 A CB -1.498 17.532 19.000 0.050 0.000 0.815 418 A HN 0.143 nan 8.150 nan 0.000 0.449 419 M N -1.758 117.694 119.600 -0.247 0.000 2.394 419 M HA 0.075 4.546 4.480 -0.015 0.000 0.264 419 M C 0.644 176.959 176.300 0.025 0.000 1.073 419 M CA 1.026 56.199 55.300 -0.212 0.000 1.111 419 M CB -0.011 32.416 32.600 -0.288 0.000 1.401 419 M HN 0.444 nan 8.290 nan 0.000 0.448 420 F N -1.171 118.932 119.950 0.255 0.000 2.695 420 F HA 0.463 4.988 4.527 -0.003 0.000 0.303 420 F C 1.717 177.786 175.800 0.448 0.000 1.091 420 F CA -0.137 58.118 58.000 0.425 0.000 1.300 420 F CB -0.862 38.322 39.000 0.307 0.000 1.071 420 F HN 0.198 nan 8.300 nan 0.000 0.578 421 G N 0.368 109.365 108.800 0.328 0.000 2.136 421 G HA2 -0.042 3.909 3.960 -0.015 0.000 0.242 421 G HA3 -0.042 3.909 3.960 -0.015 0.000 0.242 421 G C 0.342 175.336 174.900 0.157 0.000 0.989 421 G CA 0.023 45.237 45.100 0.191 0.000 0.682 421 G HN 0.694 nan 8.290 nan 0.000 0.522 422 A N -0.666 122.254 122.820 0.166 0.000 2.247 422 A HA 0.921 5.231 4.320 -0.015 0.000 0.313 422 A C 0.301 177.893 177.584 0.013 0.000 1.109 422 A CA 0.036 52.008 52.037 -0.109 0.000 0.890 422 A CB 1.197 20.154 19.000 -0.071 0.000 1.239 422 A HN 0.622 nan 8.150 nan 0.000 0.506 423 K N -0.809 119.678 120.400 0.144 0.000 2.553 423 K HA 0.495 4.806 4.320 -0.015 0.000 0.250 423 K C 0.430 177.054 176.600 0.040 0.000 0.953 423 K CA 0.307 56.675 56.287 0.135 0.000 0.800 423 K CB 1.458 34.084 32.500 0.209 0.000 1.243 423 K HN 1.831 nan 8.250 nan 0.000 0.435 424 G N 2.457 111.008 108.800 -0.415 0.000 2.591 424 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.298 424 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.298 424 G C 0.007 174.686 174.900 -0.370 0.000 1.195 424 G CA 0.484 44.970 45.100 -1.023 0.000 0.989 424 G HN 0.489 nan 8.290 nan 0.000 0.551 425 L N 0.168 121.323 121.223 -0.113 0.000 2.993 425 L HA 0.426 4.757 4.340 -0.015 0.000 0.264 425 L C 2.559 179.596 176.870 0.279 0.000 1.154 425 L CA 1.809 56.757 54.840 0.180 0.000 0.972 425 L CB 0.672 42.877 42.059 0.244 0.000 1.373 425 L HN 0.497 nan 8.230 nan 0.000 0.564 426 S N -1.097 114.680 115.700 0.128 0.000 2.387 426 S HA -0.115 4.346 4.470 -0.015 0.000 0.226 426 S C 1.757 176.554 174.600 0.329 0.000 1.026 426 S CA 1.125 59.366 58.200 0.067 0.000 0.972 426 S CB -0.259 62.752 63.200 -0.314 0.000 0.814 426 S HN 0.419 nan 8.310 nan 0.000 0.477 427 Y N 2.035 122.616 120.300 0.468 0.000 2.165 427 Y HA -0.169 4.370 4.550 -0.018 0.000 0.286 427 Y C 2.209 178.282 175.900 0.288 0.000 1.155 427 Y CA 1.364 59.711 58.100 0.412 0.000 1.164 427 Y CB -0.559 38.041 38.460 0.233 0.000 0.978 427 Y HN 0.247 nan 8.280 nan 0.000 0.513 428 D N -0.850 119.765 120.400 0.358 0.000 2.144 428 D HA -0.138 4.492 4.640 -0.015 0.000 0.200 428 D C 1.680 178.090 176.300 0.184 0.000 0.978 428 D CA 1.075 55.193 54.000 0.196 0.000 0.833 428 D CB -0.387 40.494 40.800 0.134 0.000 0.961 428 D HN 0.174 nan 8.370 nan 0.000 0.470 429 F N -0.301 119.749 119.950 0.167 0.000 2.171 429 F HA -0.136 4.385 4.527 -0.009 0.000 0.300 429 F C 2.029 177.961 175.800 0.221 0.000 1.090 429 F CA 0.899 58.986 58.000 0.145 0.000 1.293 429 F CB -0.367 38.680 39.000 0.079 0.000 1.013 429 F HN 0.032 nan 8.300 nan 0.000 0.486 430 Y N 1.127 121.642 120.300 0.358 0.000 2.145 430 Y HA -0.229 4.311 4.550 -0.017 0.000 0.286 430 Y C 2.377 178.419 175.900 0.238 0.000 1.145 430 Y CA 1.797 60.100 58.100 0.339 0.000 1.148 430 Y CB -0.297 38.388 38.460 0.375 0.000 0.981 430 Y HN -0.047 nan 8.280 nan 0.000 0.507 431 E N -0.300 120.060 120.200 0.266 0.000 2.077 431 E HA -0.171 4.170 4.350 -0.015 0.000 0.193 431 E C 2.433 179.017 176.600 -0.026 0.000 0.989 431 E CA 1.486 57.938 56.400 0.087 0.000 0.800 431 E CB -0.665 29.083 29.700 0.079 0.000 0.746 431 E HN 0.430 nan 8.360 nan 0.000 0.452 432 V N 1.148 121.054 119.914 -0.013 0.000 2.261 432 V HA -0.234 3.877 4.120 -0.015 0.000 0.246 432 V C 2.191 178.302 176.094 0.029 0.000 1.047 432 V CA 1.835 64.106 62.300 -0.049 0.000 1.015 432 V CB -0.577 31.170 31.823 -0.127 0.000 0.642 432 V HN 0.135 nan 8.190 nan 0.000 0.446 433 F N -0.463 119.446 119.950 -0.069 0.000 2.186 433 F HA -0.121 4.398 4.527 -0.014 0.000 0.299 433 F C 2.244 177.997 175.800 -0.077 0.000 1.090 433 F CA 1.629 59.609 58.000 -0.033 0.000 1.307 433 F CB -0.030 38.995 39.000 0.042 0.000 1.019 433 F HN 0.035 nan 8.300 nan 0.000 0.489 434 M N -1.083 118.384 119.600 -0.221 0.000 2.552 434 M HA 0.215 4.685 4.480 -0.015 0.000 0.264 434 M C 2.306 178.589 176.300 -0.028 0.000 1.159 434 M CA 1.174 56.310 55.300 -0.274 0.000 1.176 434 M CB -1.519 30.745 32.600 -0.560 0.000 1.327 434 M HN 0.211 nan 8.290 nan 0.000 0.481 435 G N 0.250 109.014 108.800 -0.061 0.000 2.641 435 G HA2 0.086 4.037 3.960 -0.015 0.000 0.211 435 G HA3 0.086 4.037 3.960 -0.015 0.000 0.211 435 G C 1.546 176.475 174.900 0.049 0.000 1.190 435 G CA -0.034 45.105 45.100 0.066 0.000 0.842 435 G HN 0.310 nan 8.290 nan 0.000 0.585 436 I N 1.363 121.925 120.570 -0.013 0.000 2.286 436 I HA 0.037 4.198 4.170 -0.015 0.000 0.245 436 I C 2.939 179.040 176.117 -0.027 0.000 1.104 436 I CA 1.013 62.300 61.300 -0.021 0.000 1.397 436 I CB -0.273 37.671 38.000 -0.094 0.000 1.072 436 I HN 0.239 nan 8.210 nan 0.000 0.417 437 G N 0.349 109.122 108.800 -0.044 0.000 2.534 437 G HA2 0.265 4.216 3.960 -0.015 0.000 0.217 437 G HA3 0.265 4.216 3.960 -0.015 0.000 0.217 437 G C 0.968 175.823 174.900 -0.075 0.000 1.128 437 G CA 0.588 45.658 45.100 -0.050 0.000 0.784 437 G HN 0.626 nan 8.290 nan 0.000 0.542 438 G N -0.749 108.003 108.800 -0.081 0.000 2.782 438 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.228 438 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.228 438 G C 0.776 175.590 174.900 -0.145 0.000 1.372 438 G CA 0.167 45.215 45.100 -0.086 0.000 0.862 438 G HN 0.454 nan 8.290 nan 0.000 0.547 439 M N -0.354 119.170 119.600 -0.126 0.000 2.374 439 M HA 0.055 4.526 4.480 -0.015 0.000 0.264 439 M C 2.109 178.331 176.300 -0.129 0.000 1.067 439 M CA 1.827 57.044 55.300 -0.138 0.000 1.103 439 M CB -0.247 32.290 32.600 -0.104 0.000 1.402 439 M HN 0.456 nan 8.290 nan 0.000 0.444 440 K N 0.371 120.713 120.400 -0.096 0.000 2.404 440 K HA 0.215 4.526 4.320 -0.015 0.000 0.194 440 K C 0.272 176.846 176.600 -0.043 0.000 1.023 440 K CA 0.211 56.465 56.287 -0.055 0.000 1.094 440 K CB -0.017 32.464 32.500 -0.032 0.000 0.841 440 K HN 0.305 nan 8.250 nan 0.000 0.523 441 A N 3.309 126.067 122.820 -0.104 0.000 2.492 441 A HA 0.092 4.403 4.320 -0.015 0.000 0.254 441 A C 0.099 177.712 177.584 0.048 0.000 1.091 441 A CA -0.094 51.915 52.037 -0.046 0.000 0.768 441 A CB -0.000 18.922 19.000 -0.130 0.000 1.028 441 A HN 0.308 nan 8.150 nan 0.000 0.498 442 D N 1.469 122.048 120.400 0.297 0.000 2.784 442 D HA 0.245 4.876 4.640 -0.015 0.000 0.256 442 D C 0.709 177.292 176.300 0.471 0.000 1.129 442 D CA -0.704 53.541 54.000 0.410 0.000 1.102 442 D CB -0.104 40.828 40.800 0.219 0.000 1.330 442 D HN 0.201 nan 8.370 nan 0.000 0.626 443 L N -0.149 121.273 121.223 0.331 0.000 2.191 443 L HA 0.067 4.398 4.340 -0.015 0.000 0.212 443 L C 2.334 179.398 176.870 0.323 0.000 1.103 443 L CA 1.528 56.555 54.840 0.311 0.000 0.769 443 L CB -0.406 41.821 42.059 0.280 0.000 0.908 443 L HN 0.333 nan 8.230 nan 0.000 0.438 444 R N -1.457 119.192 120.500 0.249 0.000 2.066 444 R HA -0.120 4.211 4.340 -0.015 0.000 0.232 444 R C 2.046 178.445 176.300 0.165 0.000 1.131 444 R CA 1.849 58.059 56.100 0.184 0.000 0.955 444 R CB -0.845 29.538 30.300 0.137 0.000 0.851 444 R HN 0.383 nan 8.270 nan 0.000 0.432 445 T N 1.935 116.610 114.554 0.201 0.000 2.635 445 T HA -0.170 4.171 4.350 -0.015 0.000 0.267 445 T C 1.932 176.755 174.700 0.204 0.000 1.040 445 T CA 1.366 63.584 62.100 0.197 0.000 1.156 445 T CB -0.301 68.728 68.868 0.268 0.000 0.863 445 T HN 0.122 nan 8.240 nan 0.000 0.430 446 L N 0.523 121.899 121.223 0.256 0.000 2.012 446 L HA -0.124 4.207 4.340 -0.015 0.000 0.210 446 L C 2.788 179.795 176.870 0.228 0.000 1.073 446 L CA 1.526 56.530 54.840 0.273 0.000 0.748 446 L CB -0.511 41.673 42.059 0.208 0.000 0.891 446 L HN 0.202 nan 8.230 nan 0.000 0.431 447 K N -0.174 120.323 120.400 0.162 0.000 2.026 447 K HA -0.281 4.030 4.320 -0.015 0.000 0.208 447 K C 2.253 178.757 176.600 -0.160 0.000 1.048 447 K CA 1.728 57.937 56.287 -0.131 0.000 0.929 447 K CB -0.016 32.366 32.500 -0.197 0.000 0.713 447 K HN 0.081 nan 8.250 nan 0.000 0.439 448 Q N 0.989 120.754 119.800 -0.058 0.000 2.061 448 Q HA -0.127 4.204 4.340 -0.015 0.000 0.204 448 Q C 1.945 177.901 176.000 -0.074 0.000 0.984 448 Q CA 1.664 57.422 55.803 -0.076 0.000 0.846 448 Q CB -0.215 28.520 28.738 -0.005 0.000 0.902 448 Q HN 0.382 nan 8.270 nan 0.000 0.421 449 L N -0.503 120.729 121.223 0.015 0.000 2.093 449 L HA -0.133 4.198 4.340 -0.015 0.000 0.208 449 L C 2.349 179.246 176.870 0.045 0.000 1.085 449 L CA 0.944 55.812 54.840 0.048 0.000 0.755 449 L CB -0.661 41.444 42.059 0.077 0.000 0.904 449 L HN 0.309 nan 8.230 nan 0.000 0.435 450 A N -0.143 122.679 122.820 0.004 0.000 1.877 450 A HA -0.217 4.094 4.320 -0.015 0.000 0.216 450 A C 2.297 179.521 177.584 -0.601 0.000 1.186 450 A CA 1.725 53.642 52.037 -0.201 0.000 0.620 450 A CB -0.420 18.499 19.000 -0.135 0.000 0.822 450 A HN 0.332 nan 8.150 nan 0.000 0.443 451 M N -0.633 118.552 119.600 -0.692 0.000 2.200 451 M HA -0.114 4.357 4.480 -0.015 0.000 0.265 451 M C 1.792 177.786 176.300 -0.511 0.000 1.066 451 M CA 1.152 55.987 55.300 -0.775 0.000 1.127 451 M CB -0.558 31.641 32.600 -0.668 0.000 1.379 451 M HN 0.345 nan 8.290 nan 0.000 0.420 452 N N 0.792 119.303 118.700 -0.315 0.000 2.137 452 N HA -0.155 4.576 4.740 -0.015 0.000 0.190 452 N C 1.835 177.271 175.510 -0.124 0.000 1.017 452 N CA 2.004 54.943 53.050 -0.185 0.000 0.859 452 N CB -0.537 37.994 38.487 0.073 0.000 1.002 452 N HN 0.430 nan 8.380 nan 0.000 0.428 453 S N -0.457 115.162 115.700 -0.136 0.000 2.481 453 S HA 0.061 4.522 4.470 -0.015 0.000 0.231 453 S C 1.912 176.409 174.600 -0.172 0.000 0.996 453 S CA 0.346 58.508 58.200 -0.063 0.000 0.942 453 S CB -0.272 62.924 63.200 -0.006 0.000 0.768 453 S HN 0.273 nan 8.310 nan 0.000 0.520 454 I N 1.123 121.438 120.570 -0.425 0.000 2.429 454 I HA 0.036 4.196 4.170 -0.015 0.000 0.247 454 I C 2.686 178.588 176.117 -0.359 0.000 1.099 454 I CA 0.825 61.799 61.300 -0.543 0.000 1.422 454 I CB -0.250 37.211 38.000 -0.897 0.000 1.112 454 I HN 0.256 nan 8.210 nan 0.000 0.430 455 K N 1.059 121.200 120.400 -0.431 0.000 2.032 455 K HA -0.208 4.103 4.320 -0.015 0.000 0.209 455 K C 1.582 177.932 176.600 -0.416 0.000 1.048 455 K CA 1.919 57.909 56.287 -0.495 0.000 0.927 455 K CB -0.100 31.957 32.500 -0.738 0.000 0.712 455 K HN 0.243 nan 8.250 nan 0.000 0.441 456 Y N 1.092 121.343 120.300 -0.083 0.000 2.461 456 Y HA 0.113 4.655 4.550 -0.013 0.000 0.277 456 Y C 0.934 176.860 175.900 0.044 0.000 1.182 456 Y CA -0.214 57.874 58.100 -0.020 0.000 1.276 456 Y CB -0.122 38.331 38.460 -0.012 0.000 1.087 456 Y HN 0.051 nan 8.280 nan 0.000 0.519 457 S N -0.527 115.252 115.700 0.132 0.000 2.617 457 S HA 0.051 4.511 4.470 -0.015 0.000 0.259 457 S C 1.298 175.992 174.600 0.156 0.000 1.301 457 S CA 0.073 58.383 58.200 0.183 0.000 0.984 457 S CB 0.931 64.244 63.200 0.188 0.000 0.954 457 S HN 0.382 nan 8.310 nan 0.000 0.572 458 T N -1.123 113.541 114.554 0.183 0.000 3.206 458 T HA 0.324 4.665 4.350 -0.015 0.000 0.253 458 T C 0.476 175.225 174.700 0.082 0.000 1.042 458 T CA -0.487 61.707 62.100 0.157 0.000 0.931 458 T CB -0.830 68.157 68.868 0.199 0.000 1.029 458 T HN 0.480 nan 8.240 nan 0.000 0.564 459 L N 1.340 122.572 121.223 0.015 0.000 2.473 459 L HA 0.347 4.677 4.340 -0.015 0.000 0.268 459 L C 0.786 177.637 176.870 -0.031 0.000 1.215 459 L CA -0.823 53.984 54.840 -0.055 0.000 0.823 459 L CB 0.367 42.323 42.059 -0.171 0.000 1.099 459 L HN 0.187 nan 8.230 nan 0.000 0.483 460 L N 1.679 122.882 121.223 -0.034 0.000 2.483 460 L HA -0.014 4.317 4.340 -0.015 0.000 0.275 460 L C 1.591 178.437 176.870 -0.039 0.000 1.220 460 L CA -0.228 54.595 54.840 -0.028 0.000 0.833 460 L CB 0.262 42.307 42.059 -0.023 0.000 1.102 460 L HN 0.643 nan 8.230 nan 0.000 0.490 461 E N 0.877 121.054 120.200 -0.037 0.000 2.118 461 E HA -0.186 4.154 4.350 -0.015 0.000 0.195 461 E C 2.087 178.662 176.600 -0.042 0.000 0.992 461 E CA 1.695 58.067 56.400 -0.047 0.000 0.804 461 E CB -0.119 29.554 29.700 -0.045 0.000 0.741 461 E HN 0.827 nan 8.360 nan 0.000 0.458 462 S N 0.507 116.187 115.700 -0.033 0.000 2.406 462 S HA -0.087 4.373 4.470 -0.015 0.000 0.228 462 S C 1.837 176.422 174.600 -0.025 0.000 1.020 462 S CA 0.775 58.960 58.200 -0.026 0.000 0.965 462 S CB -0.159 63.028 63.200 -0.021 0.000 0.798 462 S HN 0.228 nan 8.310 nan 0.000 0.488 463 E N 1.540 121.719 120.200 -0.035 0.000 2.107 463 E HA -0.025 4.316 4.350 -0.015 0.000 0.191 463 E C 2.114 178.703 176.600 -0.018 0.000 0.982 463 E CA 0.847 57.219 56.400 -0.046 0.000 0.809 463 E CB -0.083 29.569 29.700 -0.081 0.000 0.756 463 E HN 0.555 nan 8.360 nan 0.000 0.459 464 K N 0.719 121.103 120.400 -0.027 0.000 2.057 464 K HA -0.119 4.192 4.320 -0.015 0.000 0.207 464 K C 1.896 178.491 176.600 -0.009 0.000 1.049 464 K CA 1.153 57.425 56.287 -0.025 0.000 0.931 464 K CB -0.086 32.360 32.500 -0.091 0.000 0.714 464 K HN 0.078 nan 8.250 nan 0.000 0.440 465 N N 0.439 119.129 118.700 -0.017 0.000 2.069 465 N HA -0.135 4.596 4.740 -0.015 0.000 0.191 465 N C 1.843 177.377 175.510 0.040 0.000 1.031 465 N CA 1.746 54.794 53.050 -0.003 0.000 0.852 465 N CB -0.749 37.732 38.487 -0.010 0.000 1.018 465 N HN 0.170 nan 8.380 nan 0.000 0.423 466 T N 1.521 116.100 114.554 0.043 0.000 2.720 466 T HA -0.117 4.224 4.350 -0.015 0.000 0.268 466 T C 1.631 176.412 174.700 0.136 0.000 1.037 466 T CA 0.661 62.796 62.100 0.059 0.000 1.144 466 T CB -0.371 68.507 68.868 0.017 0.000 0.864 466 T HN 0.111 nan 8.240 nan 0.000 0.444 467 F N 1.592 121.509 119.950 -0.055 0.000 2.102 467 F HA 0.011 4.529 4.527 -0.015 0.000 0.298 467 F C 2.268 178.084 175.800 0.027 0.000 1.105 467 F CA 0.857 58.826 58.000 -0.051 0.000 1.239 467 F CB -0.911 37.998 39.000 -0.152 0.000 0.991 467 F HN 0.052 nan 8.300 nan 0.000 0.474 468 M N 0.726 120.415 119.600 0.148 0.000 2.108 468 M HA -0.213 4.257 4.480 -0.015 0.000 0.261 468 M C 2.055 178.489 176.300 0.223 0.000 1.066 468 M CA 1.795 57.147 55.300 0.086 0.000 1.107 468 M CB -0.685 31.898 32.600 -0.027 0.000 1.356 468 M HN 0.127 nan 8.290 nan 0.000 0.406 469 E N -0.143 120.154 120.200 0.162 0.000 2.049 469 E HA -0.199 4.142 4.350 -0.015 0.000 0.198 469 E C 1.859 178.556 176.600 0.162 0.000 1.007 469 E CA 2.191 58.673 56.400 0.136 0.000 0.809 469 E CB -0.357 29.398 29.700 0.091 0.000 0.749 469 E HN 0.614 nan 8.360 nan 0.000 0.450 470 I N -0.718 119.973 120.570 0.201 0.000 2.179 470 I HA -0.231 3.930 4.170 -0.015 0.000 0.242 470 I C 2.149 178.409 176.117 0.239 0.000 1.088 470 I CA 1.258 62.676 61.300 0.198 0.000 1.357 470 I CB -0.331 37.789 38.000 0.199 0.000 1.051 470 I HN 0.350 nan 8.210 nan 0.000 0.409 471 W N 2.381 123.774 121.300 0.156 0.000 2.358 471 W HA -0.277 4.374 4.660 -0.016 0.000 0.303 471 W C 2.534 179.121 176.519 0.113 0.000 1.208 471 W CA 1.733 59.148 57.345 0.115 0.000 1.274 471 W CB -0.045 29.419 29.460 0.007 0.000 1.138 471 W HN -0.130 nan 8.180 nan 0.000 0.515 472 K N 1.065 121.535 120.400 0.116 0.000 2.063 472 K HA -0.190 4.120 4.320 -0.015 0.000 0.208 472 K C 1.976 178.521 176.600 -0.093 0.000 1.048 472 K CA 1.941 58.181 56.287 -0.080 0.000 0.928 472 K CB -0.425 32.149 32.500 0.122 0.000 0.713 472 K HN 0.089 nan 8.250 nan 0.000 0.442 473 K N -0.203 120.180 120.400 -0.028 0.000 2.057 473 K HA -0.056 4.255 4.320 -0.015 0.000 0.206 473 K C 2.227 178.788 176.600 -0.066 0.000 1.050 473 K CA 1.281 57.553 56.287 -0.024 0.000 0.935 473 K CB -0.083 32.424 32.500 0.011 0.000 0.715 473 K HN 0.118 nan 8.250 nan 0.000 0.439 474 R N -0.048 120.391 120.500 -0.102 0.000 2.120 474 R HA -0.143 4.188 4.340 -0.015 0.000 0.234 474 R C 2.104 178.295 176.300 -0.181 0.000 1.123 474 R CA 1.090 57.113 56.100 -0.128 0.000 0.975 474 R CB -0.212 30.017 30.300 -0.117 0.000 0.866 474 R HN 0.485 nan 8.270 nan 0.000 0.446 475 W N 2.533 123.496 121.300 -0.562 0.000 2.378 475 W HA -0.199 4.451 4.660 -0.017 0.000 0.313 475 W C 0.875 177.273 176.519 -0.202 0.000 1.197 475 W CA 1.434 58.452 57.345 -0.545 0.000 1.304 475 W CB -0.189 28.611 29.460 -1.100 0.000 1.148 475 W HN 0.074 nan 8.180 nan 0.000 0.494 476 D N 0.686 121.022 120.400 -0.106 0.000 2.133 476 D HA -0.246 4.385 4.640 -0.015 0.000 0.195 476 D C 1.835 178.030 176.300 -0.174 0.000 0.997 476 D CA 2.130 56.054 54.000 -0.126 0.000 0.840 476 D CB -0.527 40.252 40.800 -0.035 0.000 0.947 476 D HN 0.118 nan 8.370 nan 0.000 0.452 477 K N 0.462 120.784 120.400 -0.130 0.000 2.063 477 K HA -0.160 4.151 4.320 -0.015 0.000 0.208 477 K C 1.983 178.495 176.600 -0.147 0.000 1.048 477 K CA 0.825 57.044 56.287 -0.115 0.000 0.928 477 K CB -0.737 31.719 32.500 -0.073 0.000 0.713 477 K HN 0.126 nan 8.250 nan 0.000 0.442 478 F N 0.786 120.532 119.950 -0.340 0.000 2.102 478 F HA -0.130 4.388 4.527 -0.016 0.000 0.298 478 F C 1.627 177.157 175.800 -0.450 0.000 1.105 478 F CA 1.276 59.035 58.000 -0.402 0.000 1.239 478 F CB -0.239 38.460 39.000 -0.503 0.000 0.991 478 F HN -0.034 nan 8.300 nan 0.000 0.474 479 I N 1.269 121.416 120.570 -0.705 0.000 2.151 479 I HA -0.309 3.852 4.170 -0.015 0.000 0.243 479 I C 2.783 178.622 176.117 -0.464 0.000 1.080 479 I CA 1.584 62.473 61.300 -0.686 0.000 1.339 479 I CB -2.224 35.470 38.000 -0.509 0.000 1.039 479 I HN 0.300 nan 8.210 nan 0.000 0.409 480 A N 0.311 122.935 122.820 -0.326 0.000 1.933 480 A HA -0.204 4.107 4.320 -0.015 0.000 0.218 480 A C 2.016 179.461 177.584 -0.232 0.000 1.175 480 A CA 1.812 53.714 52.037 -0.225 0.000 0.628 480 A CB -0.558 18.347 19.000 -0.158 0.000 0.814 480 A HN 0.361 nan 8.150 nan 0.000 0.444 481 D N -0.152 120.083 120.400 -0.275 0.000 2.084 481 D HA -0.114 4.517 4.640 -0.015 0.000 0.194 481 D C 2.096 178.223 176.300 -0.289 0.000 0.990 481 D CA 1.681 55.532 54.000 -0.248 0.000 0.826 481 D CB -0.498 40.162 40.800 -0.233 0.000 0.971 481 D HN 0.208 nan 8.370 nan 0.000 0.453 482 V N 1.369 121.010 119.914 -0.455 0.000 2.515 482 V HA -0.174 3.937 4.120 -0.015 0.000 0.250 482 V C 2.440 178.369 176.094 -0.276 0.000 1.058 482 V CA 1.578 63.626 62.300 -0.420 0.000 1.064 482 V CB -0.770 30.657 31.823 -0.661 0.000 0.675 482 V HN 0.172 nan 8.190 nan 0.000 0.461 483 A N -0.473 122.186 122.820 -0.269 0.000 2.067 483 A HA -0.024 4.287 4.320 -0.015 0.000 0.219 483 A C 1.385 178.890 177.584 -0.131 0.000 1.158 483 A CA 1.723 53.654 52.037 -0.176 0.000 0.661 483 A CB -0.366 18.535 19.000 -0.164 0.000 0.801 483 A HN 0.574 nan 8.150 nan 0.000 0.452 484 T N 0.000 114.471 114.554 -0.138 0.000 3.816 484 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 484 T CA 0.000 62.040 62.100 -0.101 0.000 1.349 484 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 484 T HN 0.000 nan 8.240 nan 0.000 0.658