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 1gq2_1_C DATA FIRST_RESID 23 DATA SEQUENCE KKGYEVLRDP HLNKGXAFTL EERQQLNIHG LLPPCFLGQD AQVYSILKNF DATA SEQUENCE ERLTSDLDRY ILLXSLQDRN EKLFYKVLTS DIERFXPIVY TPTVGLACQH DATA SEQUENCE YGLAFRRPRG LFITIHDRGH IATXLQSWPE SVIKAIVVTD GERILGLGDL DATA SEQUENCE GCYGXGIPVG KLALYTACGG VKPHQCLPVX LDVGTDNETL LKDPLYIGLR DATA SEQUENCE HKRIRGQAYD DLLDEFXEAV TSRYGXNCLI QFEDFANANA FRLLHKYRNK DATA SEQUENCE YCTFNDDIQG TASVAVAGLL AALRITKNRL SDHTVLFQGA GEAALGIANL DATA SEQUENCE IVXAXQKEGV SKEEAIKRIW XVDSKGLIVK GRXASLTPEK EHFAHEHCXX DATA SEQUENCE EXKNLEDIVK DIKPTVLIGV AAIGGAFTQQ ILQDXAAFNK RPIIFALSNP DATA SEQUENCE TSKAECTAEQ LYKYTEGRGI FASGSPFDPV TLPSGQTLYP GQGNNSYVFP DATA SEQUENCE GVALGVISCG LKHIGDDVFL TTAEVIAQEV SEENLQEGRL YPPLVTIQQV DATA SEQUENCE SLKIAVRIAK EAYRNNTAST YPQPEDLEAF IRSQVYSTDY NCFVADSYTW DATA SEQUENCE PEEAXKVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.607 176.600 0.011 0.000 0.988 23 K CA 0.000 56.316 56.287 0.048 0.000 0.838 23 K CB 0.000 32.519 32.500 0.032 0.000 1.064 24 K N -0.512 119.862 120.400 -0.043 0.000 2.579 24 K HA 0.516 4.836 4.320 -0.000 0.000 0.284 24 K C -0.995 175.537 176.600 -0.113 0.000 0.990 24 K CA -0.358 55.887 56.287 -0.071 0.000 0.880 24 K CB 1.897 34.373 32.500 -0.039 0.000 1.488 24 K HN 0.979 nan 8.250 nan 0.000 0.425 25 G N 0.470 109.215 108.800 -0.091 0.000 2.741 25 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 25 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 25 G C 0.325 175.180 174.900 -0.075 0.000 1.364 25 G CA 0.480 45.560 45.100 -0.034 0.000 0.866 25 G HN 0.870 nan 8.290 nan 0.000 0.555 26 Y N -1.649 118.612 120.300 -0.066 0.000 2.365 26 Y HA 0.053 4.603 4.550 0.000 0.000 0.287 26 Y C 2.341 178.215 175.900 -0.043 0.000 1.162 26 Y CA 1.651 59.716 58.100 -0.057 0.000 1.260 26 Y CB -0.385 38.048 38.460 -0.044 0.000 0.976 26 Y HN 0.600 nan 8.280 nan 0.000 0.548 27 E N 1.132 120.934 120.200 -0.664 0.000 2.153 27 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 27 E C 2.081 178.564 176.600 -0.194 0.000 0.988 27 E CA 1.227 57.345 56.400 -0.471 0.000 0.811 27 E CB -0.338 29.072 29.700 -0.483 0.000 0.746 27 E HN 0.415 nan 8.360 nan 0.000 0.466 28 V N 0.338 120.157 119.914 -0.159 0.000 2.343 28 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 28 V C 2.236 178.317 176.094 -0.023 0.000 1.051 28 V CA 1.622 63.870 62.300 -0.088 0.000 1.036 28 V CB -0.412 31.315 31.823 -0.161 0.000 0.654 28 V HN 0.319 nan 8.190 nan 0.000 0.451 29 L N -0.571 120.644 121.223 -0.014 0.000 2.191 29 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 29 L C 2.447 179.334 176.870 0.028 0.000 1.103 29 L CA 1.429 56.298 54.840 0.049 0.000 0.769 29 L CB -0.501 41.590 42.059 0.054 0.000 0.908 29 L HN 0.248 nan 8.230 nan 0.000 0.438 30 R N -0.814 119.688 120.500 0.002 0.000 2.317 30 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 30 R C 0.168 176.464 176.300 -0.008 0.000 0.914 30 R CA -0.030 56.068 56.100 -0.003 0.000 1.060 30 R CB 0.029 30.327 30.300 -0.004 0.000 1.015 30 R HN 0.091 nan 8.270 nan 0.000 0.498 31 D N 1.438 121.840 120.400 0.003 0.000 2.428 31 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 31 D C -1.573 174.755 176.300 0.047 0.000 1.123 31 D CA -2.635 51.382 54.000 0.029 0.000 0.869 31 D CB 1.524 42.355 40.800 0.051 0.000 1.032 31 D HN -0.096 nan 8.370 nan 0.000 0.506 32 P HA -0.195 nan 4.420 nan 0.000 0.219 32 P C 1.246 178.605 177.300 0.098 0.000 1.146 32 P CA 1.058 64.185 63.100 0.045 0.000 0.808 32 P CB 0.036 31.744 31.700 0.014 0.000 0.779 33 H N -0.237 118.821 119.070 -0.019 0.000 2.524 33 H HA 0.069 4.625 4.556 -0.000 0.000 0.282 33 H C 1.652 177.008 175.328 0.047 0.000 1.016 33 H CA 0.658 56.654 56.048 -0.088 0.000 1.270 33 H CB 0.170 29.683 29.762 -0.414 0.000 1.394 33 H HN 0.125 nan 8.280 nan 0.000 0.568 34 L N -0.453 120.784 121.223 0.024 0.000 2.526 34 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 34 L C 1.082 177.946 176.870 -0.009 0.000 1.048 34 L CA -0.056 54.829 54.840 0.075 0.000 0.852 34 L CB -0.261 41.878 42.059 0.133 0.000 1.128 34 L HN 0.131 nan 8.230 nan 0.000 0.482 35 N N 2.172 120.863 118.700 -0.014 0.000 2.301 35 N HA -0.155 4.585 4.740 -0.000 0.000 0.267 35 N C 0.562 175.858 175.510 -0.358 0.000 1.304 35 N CA 0.367 53.368 53.050 -0.082 0.000 0.851 35 N CB 0.558 39.035 38.487 -0.015 0.000 1.070 35 N HN 0.174 nan 8.380 nan 0.000 0.483 36 K N 3.159 122.978 120.400 -0.969 0.000 2.374 36 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 36 K C 0.672 176.736 176.600 -0.893 0.000 1.040 36 K CA 0.447 55.935 56.287 -1.332 0.000 1.085 36 K CB 0.085 31.313 32.500 -2.121 0.000 0.873 36 K HN 0.861 nan 8.250 nan 0.000 0.539 40 F N 2.342 122.257 119.950 -0.058 0.000 2.543 40 F HA 0.288 4.815 4.527 -0.000 0.000 0.375 40 F C 1.350 177.216 175.800 0.111 0.000 1.075 40 F CA 0.671 58.647 58.000 -0.041 0.000 1.225 40 F CB 0.878 39.830 39.000 -0.080 0.000 1.099 40 F HN 0.055 nan 8.300 nan 0.000 0.561 41 T N 4.648 119.360 114.554 0.262 0.000 2.900 41 T HA -0.022 4.328 4.350 -0.000 0.000 0.307 41 T C 1.135 175.853 174.700 0.031 0.000 1.065 41 T CA -0.491 61.647 62.100 0.063 0.000 1.105 41 T CB 0.797 69.672 68.868 0.012 0.000 0.979 41 T HN 0.549 nan 8.240 nan 0.000 0.544 42 L N 2.961 124.037 121.223 -0.243 0.000 2.012 42 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 42 L C 2.389 179.182 176.870 -0.130 0.000 1.073 42 L CA 2.004 56.764 54.840 -0.134 0.000 0.748 42 L CB -0.639 41.222 42.059 -0.330 0.000 0.891 42 L HN 0.843 nan 8.230 nan 0.000 0.431 43 E N -0.736 119.385 120.200 -0.131 0.000 2.110 43 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 43 E C 1.971 178.540 176.600 -0.051 0.000 0.988 43 E CA 1.388 57.733 56.400 -0.091 0.000 0.804 43 E CB -0.046 29.613 29.700 -0.069 0.000 0.745 43 E HN 0.683 nan 8.360 nan 0.000 0.458 44 E N 0.050 120.244 120.200 -0.010 0.000 2.072 44 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 44 E C 2.259 178.787 176.600 -0.119 0.000 0.985 44 E CA 0.821 57.223 56.400 0.003 0.000 0.801 44 E CB -0.027 29.754 29.700 0.134 0.000 0.750 44 E HN 0.196 nan 8.360 nan 0.000 0.452 45 R N 0.852 121.291 120.500 -0.101 0.000 2.081 45 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 45 R C 2.432 178.688 176.300 -0.073 0.000 1.131 45 R CA 1.431 57.458 56.100 -0.123 0.000 0.960 45 R CB -0.224 30.111 30.300 0.059 0.000 0.856 45 R HN 0.266 nan 8.270 nan 0.000 0.436 46 Q N 0.404 120.152 119.800 -0.086 0.000 2.079 46 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 46 Q C 2.102 178.072 176.000 -0.050 0.000 0.974 46 Q CA 1.270 57.031 55.803 -0.070 0.000 0.840 46 Q CB -0.006 28.654 28.738 -0.130 0.000 0.898 46 Q HN 0.458 nan 8.270 nan 0.000 0.430 47 Q N -0.183 119.583 119.800 -0.058 0.000 2.245 47 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 47 Q C 1.333 177.303 176.000 -0.051 0.000 0.955 47 Q CA 0.544 56.322 55.803 -0.041 0.000 0.870 47 Q CB 0.287 29.012 28.738 -0.022 0.000 0.945 47 Q HN 0.208 nan 8.270 nan 0.000 0.461 48 L N 0.674 121.837 121.223 -0.100 0.000 2.591 48 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 48 L C -0.022 176.780 176.870 -0.114 0.000 1.133 48 L CA 0.615 55.371 54.840 -0.140 0.000 0.880 48 L CB -0.123 41.748 42.059 -0.314 0.000 1.033 48 L HN 0.198 nan 8.230 nan 0.000 0.450 49 N N 0.226 118.884 118.700 -0.069 0.000 2.754 49 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 49 N C 0.828 176.323 175.510 -0.026 0.000 1.093 49 N CA 1.254 54.288 53.050 -0.026 0.000 0.699 49 N CB -1.343 37.141 38.487 -0.007 0.000 1.016 49 N HN 0.582 nan 8.380 nan 0.000 0.552 50 I N -4.429 116.105 120.570 -0.061 0.000 4.240 50 I HA 0.164 4.334 4.170 -0.000 0.000 0.331 50 I C 0.766 176.882 176.117 -0.002 0.000 1.381 50 I CA -0.332 60.930 61.300 -0.064 0.000 1.136 50 I CB 0.092 37.980 38.000 -0.187 0.000 1.137 50 I HN -0.008 nan 8.210 nan 0.000 0.411 51 H N 2.950 121.980 119.070 -0.067 0.000 3.157 51 H HA 0.356 4.912 4.556 -0.000 0.000 0.299 51 H C 1.219 176.535 175.328 -0.021 0.000 0.961 51 H CA 1.287 57.320 56.048 -0.025 0.000 1.428 51 H CB 0.398 30.156 29.762 -0.007 0.000 1.459 51 H HN 0.573 nan 8.280 nan 0.000 0.566 52 G N 3.501 112.100 108.800 -0.335 0.000 2.238 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G C 1.035 175.848 174.900 -0.145 0.000 0.996 52 G CA 0.205 45.119 45.100 -0.309 0.000 0.632 52 G HN 0.608 nan 8.290 nan 0.000 0.503 53 L N 0.343 121.514 121.223 -0.087 0.000 2.558 53 L HA 0.486 4.826 4.340 -0.000 0.000 0.225 53 L C 0.805 177.654 176.870 -0.035 0.000 1.128 53 L CA 0.443 55.252 54.840 -0.051 0.000 0.868 53 L CB 0.089 42.132 42.059 -0.025 0.000 1.006 53 L HN 0.180 nan 8.230 nan 0.000 0.454 54 L N 0.089 121.290 121.223 -0.037 0.000 2.381 54 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 54 L C -2.073 174.755 176.870 -0.070 0.000 0.997 54 L CA -1.935 52.889 54.840 -0.028 0.000 0.818 54 L CB 2.090 44.162 42.059 0.021 0.000 1.310 54 L HN -0.188 nan 8.230 nan 0.000 0.416 55 P HA 0.053 nan 4.420 nan 0.000 0.267 55 P C -2.319 174.869 177.300 -0.187 0.000 1.201 55 P CA -0.913 62.120 63.100 -0.111 0.000 0.775 55 P CB -0.219 31.426 31.700 -0.091 0.000 0.854 56 P HA 0.002 nan 4.420 nan 0.000 0.286 56 P C -0.134 176.898 177.300 -0.447 0.000 1.577 56 P CA 0.112 63.060 63.100 -0.254 0.000 0.805 56 P CB -0.775 30.861 31.700 -0.107 0.000 1.706 57 C N -1.020 117.920 119.300 -0.601 0.000 2.797 57 C HA 0.792 5.252 4.460 -0.000 0.000 0.306 57 C C -1.040 173.513 174.990 -0.727 0.000 1.207 57 C CA -1.247 57.426 59.018 -0.575 0.000 1.507 57 C CB 0.613 28.226 27.740 -0.212 0.000 2.028 57 C HN 0.083 nan 8.230 nan 0.000 0.475 58 F N 3.609 123.581 119.950 0.037 0.000 2.507 58 F HA 0.848 5.375 4.527 -0.000 0.000 0.325 58 F C -0.176 175.643 175.800 0.031 0.000 1.116 58 F CA -0.850 57.172 58.000 0.037 0.000 0.930 58 F CB 1.583 40.606 39.000 0.039 0.000 1.146 58 F HN 0.638 nan 8.300 nan 0.000 0.447 59 L N 0.445 121.777 121.223 0.181 0.000 2.341 59 L HA 1.026 5.366 4.340 -0.000 0.000 0.254 59 L C -0.050 176.897 176.870 0.128 0.000 1.040 59 L CA -1.216 53.700 54.840 0.127 0.000 0.837 59 L CB 0.773 42.882 42.059 0.084 0.000 1.425 59 L HN 0.650 nan 8.230 nan 0.000 0.414 60 G N -1.100 107.765 108.800 0.107 0.000 2.522 60 G HA2 0.432 4.392 3.960 -0.000 0.000 0.304 60 G HA3 0.432 4.392 3.960 -0.000 0.000 0.304 60 G C -0.008 174.962 174.900 0.117 0.000 1.210 60 G CA -0.428 44.741 45.100 0.114 0.000 0.960 60 G HN 0.714 nan 8.290 nan 0.000 0.497 61 Q N -0.839 119.018 119.800 0.095 0.000 2.096 61 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 61 Q C 1.886 177.902 176.000 0.027 0.000 0.982 61 Q CA 1.700 57.520 55.803 0.028 0.000 0.850 61 Q CB 0.023 28.673 28.738 -0.147 0.000 0.901 61 Q HN 0.571 nan 8.270 nan 0.000 0.422 62 D N 0.120 120.533 120.400 0.022 0.000 2.104 62 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 62 D C 1.756 178.101 176.300 0.075 0.000 0.994 62 D CA 1.410 55.431 54.000 0.035 0.000 0.830 62 D CB -0.185 40.626 40.800 0.018 0.000 0.959 62 D HN 0.282 nan 8.370 nan 0.000 0.452 63 A N 0.825 123.686 122.820 0.069 0.000 1.908 63 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 63 A C 2.187 179.863 177.584 0.152 0.000 1.181 63 A CA 1.684 53.776 52.037 0.093 0.000 0.627 63 A CB -0.714 18.324 19.000 0.064 0.000 0.818 63 A HN 0.212 nan 8.150 nan 0.000 0.445 64 Q N -0.661 119.206 119.800 0.112 0.000 2.084 64 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 64 Q C 2.131 178.179 176.000 0.080 0.000 0.978 64 Q CA 1.764 57.625 55.803 0.097 0.000 0.844 64 Q CB -0.323 28.472 28.738 0.096 0.000 0.898 64 Q HN 0.482 nan 8.270 nan 0.000 0.426 65 V N 0.154 120.108 119.914 0.067 0.000 2.392 65 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 65 V C 1.872 178.006 176.094 0.067 0.000 1.059 65 V CA 1.958 64.278 62.300 0.033 0.000 1.051 65 V CB -0.715 31.121 31.823 0.021 0.000 0.658 65 V HN 0.439 nan 8.190 nan 0.000 0.455 66 Y N 2.259 122.566 120.300 0.011 0.000 2.114 66 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 66 Y C 2.868 178.786 175.900 0.031 0.000 1.165 66 Y CA 2.159 60.273 58.100 0.024 0.000 1.148 66 Y CB -0.572 37.901 38.460 0.022 0.000 0.972 66 Y HN 0.385 nan 8.280 nan 0.000 0.504 67 S N 0.023 115.713 115.700 -0.017 0.000 2.399 67 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 67 S C 1.946 176.493 174.600 -0.088 0.000 1.022 67 S CA 1.343 59.489 58.200 -0.090 0.000 0.983 67 S CB -0.816 62.407 63.200 0.039 0.000 0.803 67 S HN 0.436 nan 8.310 nan 0.000 0.480 68 I N 2.279 122.822 120.570 -0.045 0.000 2.179 68 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 68 I C 2.531 178.645 176.117 -0.005 0.000 1.088 68 I CA 1.058 62.340 61.300 -0.029 0.000 1.357 68 I CB -1.469 36.494 38.000 -0.062 0.000 1.051 68 I HN 0.348 nan 8.210 nan 0.000 0.409 69 L N 0.273 121.472 121.223 -0.040 0.000 2.079 69 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 69 L C 2.638 179.510 176.870 0.002 0.000 1.081 69 L CA 1.200 56.050 54.840 0.017 0.000 0.752 69 L CB -0.733 41.322 42.059 -0.006 0.000 0.896 69 L HN 0.210 nan 8.230 nan 0.000 0.433 70 K N 0.042 120.344 120.400 -0.163 0.000 2.032 70 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 70 K C 1.814 178.396 176.600 -0.030 0.000 1.048 70 K CA 1.121 57.314 56.287 -0.157 0.000 0.927 70 K CB -0.685 31.655 32.500 -0.266 0.000 0.712 70 K HN 0.310 nan 8.250 nan 0.000 0.441 71 N N 0.195 118.893 118.700 -0.005 0.000 2.309 71 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 71 N C 1.686 177.248 175.510 0.086 0.000 1.018 71 N CA 0.643 53.711 53.050 0.029 0.000 0.876 71 N CB -0.140 38.361 38.487 0.023 0.000 0.972 71 N HN 0.122 nan 8.380 nan 0.000 0.434 72 F N 1.980 121.926 119.950 -0.008 0.000 2.187 72 F HA -0.005 4.522 4.527 0.000 0.000 0.295 72 F C 2.314 178.136 175.800 0.037 0.000 1.091 72 F CA 0.966 58.990 58.000 0.040 0.000 1.308 72 F CB 0.018 39.084 39.000 0.110 0.000 1.030 72 F HN -0.028 nan 8.300 nan 0.000 0.487 73 E N 0.380 120.731 120.200 0.252 0.000 2.070 73 E HA -0.306 4.044 4.350 -0.000 0.000 0.197 73 E C 2.132 178.745 176.600 0.021 0.000 1.004 73 E CA 1.855 58.336 56.400 0.135 0.000 0.805 73 E CB -0.256 29.497 29.700 0.087 0.000 0.744 73 E HN 0.494 nan 8.360 nan 0.000 0.451 74 R N 0.745 121.245 120.500 -0.001 0.000 2.328 74 R HA -0.004 4.336 4.340 -0.000 0.000 0.207 74 R C 0.702 176.967 176.300 -0.059 0.000 1.056 74 R CA 0.237 56.322 56.100 -0.026 0.000 1.016 74 R CB -0.407 29.881 30.300 -0.020 0.000 0.872 74 R HN 0.059 nan 8.270 nan 0.000 0.471 75 L N 1.661 122.817 121.223 -0.111 0.000 2.436 75 L HA 0.130 4.470 4.340 -0.000 0.000 0.265 75 L C 0.980 177.772 176.870 -0.130 0.000 1.168 75 L CA -0.001 54.752 54.840 -0.145 0.000 0.815 75 L CB 1.396 43.310 42.059 -0.242 0.000 1.109 75 L HN 0.245 nan 8.230 nan 0.000 0.462 76 T N -3.116 111.377 114.554 -0.101 0.000 3.200 76 T HA 0.229 4.579 4.350 -0.000 0.000 0.284 76 T C 0.032 174.691 174.700 -0.069 0.000 1.009 76 T CA -0.094 61.962 62.100 -0.074 0.000 0.907 76 T CB 0.021 68.860 68.868 -0.049 0.000 1.120 76 T HN 0.604 nan 8.240 nan 0.000 0.534 77 S N -0.788 114.859 115.700 -0.088 0.000 2.537 77 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 77 S C -0.285 174.275 174.600 -0.066 0.000 1.142 77 S CA -0.718 57.443 58.200 -0.064 0.000 0.870 77 S CB 1.767 64.934 63.200 -0.056 0.000 1.112 77 S HN -0.060 nan 8.310 nan 0.000 0.466 78 D N 0.805 121.188 120.400 -0.029 0.000 2.144 78 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 78 D C 1.799 178.127 176.300 0.046 0.000 0.984 78 D CA 1.062 55.069 54.000 0.010 0.000 0.834 78 D CB -0.115 40.705 40.800 0.033 0.000 0.955 78 D HN 0.443 nan 8.370 nan 0.000 0.465 79 L N 1.360 122.596 121.223 0.021 0.000 2.083 79 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 79 L C 1.476 178.396 176.870 0.084 0.000 1.083 79 L CA 1.745 56.615 54.840 0.051 0.000 0.752 79 L CB -0.349 41.697 42.059 -0.021 0.000 0.899 79 L HN -0.139 nan 8.230 nan 0.000 0.433 80 D N -0.803 119.601 120.400 0.006 0.000 2.183 80 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 80 D C 2.187 178.466 176.300 -0.034 0.000 0.969 80 D CA 0.784 54.771 54.000 -0.021 0.000 0.842 80 D CB 0.073 40.834 40.800 -0.064 0.000 0.957 80 D HN 0.448 nan 8.370 nan 0.000 0.484 81 R N -0.168 120.291 120.500 -0.068 0.000 2.092 81 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 81 R C 2.270 178.656 176.300 0.143 0.000 1.119 81 R CA 0.591 56.621 56.100 -0.116 0.000 0.970 81 R CB -0.518 29.608 30.300 -0.289 0.000 0.864 81 R HN 0.256 nan 8.270 nan 0.000 0.440 82 Y N 2.127 122.467 120.300 0.067 0.000 2.049 82 Y HA -0.225 4.324 4.550 -0.000 0.000 0.277 82 Y C 2.127 178.065 175.900 0.063 0.000 1.143 82 Y CA 1.501 59.663 58.100 0.103 0.000 1.115 82 Y CB -0.466 38.043 38.460 0.082 0.000 0.975 82 Y HN -0.135 nan 8.280 nan 0.000 0.487 83 I N -0.288 120.311 120.570 0.048 0.000 2.151 83 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 83 I C 2.439 178.483 176.117 -0.122 0.000 1.080 83 I CA 1.630 62.878 61.300 -0.087 0.000 1.339 83 I CB -0.659 37.342 38.000 0.000 0.000 1.039 83 I HN 0.365 nan 8.210 nan 0.000 0.409 84 L N 0.726 121.921 121.223 -0.048 0.000 1.990 84 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 84 L C 1.409 178.259 176.870 -0.033 0.000 1.072 84 L CA 1.734 56.559 54.840 -0.024 0.000 0.755 84 L CB -0.357 41.722 42.059 0.034 0.000 0.889 84 L HN 0.028 nan 8.230 nan 0.000 0.432 88 L N 2.285 123.407 121.223 -0.168 0.000 2.017 88 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 88 L C 2.411 179.143 176.870 -0.230 0.000 1.073 88 L CA 2.006 56.782 54.840 -0.108 0.000 0.745 88 L CB -0.397 41.677 42.059 0.024 0.000 0.894 88 L HN 0.446 nan 8.230 nan 0.000 0.432 89 Q N -0.478 118.969 119.800 -0.589 0.000 2.181 89 Q HA -0.245 4.095 4.340 -0.000 0.000 0.205 89 Q C 1.024 176.766 176.000 -0.430 0.000 0.980 89 Q CA 1.783 57.019 55.803 -0.946 0.000 0.862 89 Q CB 0.118 27.874 28.738 -1.637 0.000 0.905 89 Q HN 0.529 nan 8.270 nan 0.000 0.429 90 D N -0.979 119.233 120.400 -0.313 0.000 2.340 90 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 90 D C 1.305 177.532 176.300 -0.121 0.000 1.039 90 D CA 0.358 54.243 54.000 -0.191 0.000 0.866 90 D CB 0.209 40.897 40.800 -0.186 0.000 0.913 90 D HN 0.242 nan 8.370 nan 0.000 0.523 91 R N 0.060 120.493 120.500 -0.112 0.000 2.215 91 R HA 0.143 4.483 4.340 -0.000 0.000 0.190 91 R C -0.093 176.192 176.300 -0.024 0.000 0.968 91 R CA 0.111 56.175 56.100 -0.059 0.000 1.122 91 R CB 0.639 30.905 30.300 -0.056 0.000 1.151 91 R HN -0.059 nan 8.270 nan 0.000 0.582 92 N N 1.128 119.823 118.700 -0.007 0.000 2.581 92 N HA 0.002 4.742 4.740 -0.000 0.000 0.279 92 N C -0.008 175.574 175.510 0.121 0.000 1.124 92 N CA -0.139 52.944 53.050 0.057 0.000 0.833 92 N CB 1.538 40.065 38.487 0.065 0.000 1.338 92 N HN 0.154 nan 8.380 nan 0.000 0.533 93 E N 2.826 123.126 120.200 0.165 0.000 2.023 93 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 93 E C 0.971 177.837 176.600 0.443 0.000 1.003 93 E CA 1.405 57.983 56.400 0.297 0.000 0.809 93 E CB 0.263 30.167 29.700 0.339 0.000 0.755 93 E HN 0.512 nan 8.360 nan 0.000 0.449 94 K N 0.443 121.077 120.400 0.389 0.000 2.032 94 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 94 K C 2.341 179.034 176.600 0.155 0.000 1.048 94 K CA 0.849 57.314 56.287 0.296 0.000 0.927 94 K CB -0.742 31.835 32.500 0.128 0.000 0.712 94 K HN 0.208 nan 8.250 nan 0.000 0.441 95 L N 1.039 122.349 121.223 0.144 0.000 2.042 95 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 95 L C 2.262 179.152 176.870 0.035 0.000 1.076 95 L CA 1.433 56.309 54.840 0.061 0.000 0.749 95 L CB -0.691 41.439 42.059 0.118 0.000 0.893 95 L HN 0.079 nan 8.230 nan 0.000 0.432 96 F N -0.407 119.478 119.950 -0.108 0.000 2.046 96 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 96 F C 2.143 177.752 175.800 -0.318 0.000 1.123 96 F CA 1.963 59.795 58.000 -0.279 0.000 1.199 96 F CB -0.902 37.851 39.000 -0.412 0.000 0.972 96 F HN 0.160 nan 8.300 nan 0.000 0.474 97 Y N 0.155 120.419 120.300 -0.060 0.000 2.421 97 Y HA -0.155 4.395 4.550 0.000 0.000 0.292 97 Y C 2.379 178.193 175.900 -0.144 0.000 1.136 97 Y CA 1.345 59.352 58.100 -0.155 0.000 1.255 97 Y CB -0.526 38.026 38.460 0.154 0.000 0.991 97 Y HN 0.130 nan 8.280 nan 0.000 0.552 98 K N 0.319 120.708 120.400 -0.018 0.000 2.057 98 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 98 K C 1.725 178.249 176.600 -0.126 0.000 1.050 98 K CA 1.404 57.646 56.287 -0.075 0.000 0.935 98 K CB -0.514 31.916 32.500 -0.118 0.000 0.715 98 K HN 0.096 nan 8.250 nan 0.000 0.439 99 V N 1.402 121.178 119.914 -0.229 0.000 2.307 99 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 99 V C 2.351 178.229 176.094 -0.359 0.000 1.045 99 V CA 1.664 63.759 62.300 -0.342 0.000 1.024 99 V CB -0.448 31.051 31.823 -0.540 0.000 0.651 99 V HN 0.313 nan 8.190 nan 0.000 0.449 100 L N 0.756 121.711 121.223 -0.447 0.000 1.990 100 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 100 L C 2.729 179.597 176.870 -0.003 0.000 1.072 100 L CA 2.394 57.081 54.840 -0.254 0.000 0.755 100 L CB -1.207 40.620 42.059 -0.387 0.000 0.889 100 L HN 0.595 nan 8.230 nan 0.000 0.432 101 T N -3.870 110.668 114.554 -0.028 0.000 3.113 101 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 101 T C 1.838 176.549 174.700 0.018 0.000 1.143 101 T CA 0.837 62.941 62.100 0.007 0.000 1.090 101 T CB -0.280 68.593 68.868 0.008 0.000 0.922 101 T HN 0.451 nan 8.240 nan 0.000 0.521 102 S N 0.357 116.081 115.700 0.041 0.000 2.436 102 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 102 S C 0.793 175.429 174.600 0.061 0.000 1.014 102 S CA 0.499 58.729 58.200 0.050 0.000 0.950 102 S CB -0.044 63.193 63.200 0.062 0.000 0.784 102 S HN 0.502 nan 8.310 nan 0.000 0.504 103 D N -0.256 120.203 120.400 0.098 0.000 2.934 103 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 103 D C 0.295 176.561 176.300 -0.056 0.000 1.293 103 D CA -0.327 53.646 54.000 -0.045 0.000 0.812 103 D CB 0.346 41.013 40.800 -0.222 0.000 1.439 103 D HN 0.164 nan 8.370 nan 0.000 0.555 104 I N 1.754 122.319 120.570 -0.009 0.000 2.248 104 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 104 I C 1.809 177.900 176.117 -0.043 0.000 1.107 104 I CA 1.842 63.138 61.300 -0.006 0.000 1.373 104 I CB 0.155 38.138 38.000 -0.028 0.000 1.055 104 I HN 0.289 nan 8.210 nan 0.000 0.418 105 E N -0.417 119.742 120.200 -0.068 0.000 2.268 105 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 105 E C 2.223 178.760 176.600 -0.104 0.000 0.995 105 E CA 0.725 57.091 56.400 -0.057 0.000 0.836 105 E CB -0.086 29.596 29.700 -0.030 0.000 0.763 105 E HN 0.486 nan 8.360 nan 0.000 0.491 106 R N -0.218 120.129 120.500 -0.254 0.000 2.090 106 R HA 0.044 4.384 4.340 -0.000 0.000 0.219 106 R C 0.527 176.578 176.300 -0.416 0.000 1.100 106 R CA 0.231 56.074 56.100 -0.429 0.000 0.991 106 R CB 0.219 30.036 30.300 -0.805 0.000 0.893 106 R HN -0.066 nan 8.270 nan 0.000 0.443 110 I N -0.421 120.313 120.570 0.273 0.000 2.556 110 I HA 0.015 4.185 4.170 -0.000 0.000 0.251 110 I C 1.910 178.270 176.117 0.406 0.000 1.105 110 I CA 0.869 62.377 61.300 0.347 0.000 1.436 110 I CB -0.636 37.645 38.000 0.469 0.000 1.139 110 I HN -0.211 nan 8.210 nan 0.000 0.438 111 V N -0.173 119.972 119.914 0.385 0.000 2.871 111 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 111 V C 1.127 177.495 176.094 0.456 0.000 1.082 111 V CA 1.086 63.638 62.300 0.419 0.000 1.105 111 V CB -0.442 31.571 31.823 0.317 0.000 0.713 111 V HN 0.303 nan 8.190 nan 0.000 0.473 112 Y N -0.147 120.278 120.300 0.209 0.000 3.258 112 Y HA 0.405 4.955 4.550 -0.000 0.000 0.311 112 Y C 0.904 176.869 175.900 0.108 0.000 1.587 112 Y CA -1.105 57.090 58.100 0.159 0.000 0.925 112 Y CB 0.639 39.184 38.460 0.141 0.000 1.323 112 Y HN -0.111 nan 8.280 nan 0.000 0.719 113 T N 4.761 119.178 114.554 -0.229 0.000 2.901 113 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 113 T C -2.056 172.635 174.700 -0.016 0.000 1.012 113 T CA -0.707 61.274 62.100 -0.199 0.000 1.135 113 T CB 0.842 69.533 68.868 -0.296 0.000 0.936 113 T HN 0.444 nan 8.240 nan 0.000 0.539 114 P HA 0.080 nan 4.420 nan 0.000 0.252 114 P C 1.215 178.490 177.300 -0.043 0.000 1.218 114 P CA 0.249 63.309 63.100 -0.066 0.000 0.807 114 P CB 0.104 31.763 31.700 -0.069 0.000 1.072 115 T N 0.396 114.955 114.554 0.008 0.000 2.803 115 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 115 T C 1.837 176.484 174.700 -0.089 0.000 1.052 115 T CA 1.036 63.139 62.100 0.006 0.000 1.136 115 T CB -0.950 67.983 68.868 0.109 0.000 0.864 115 T HN -0.088 nan 8.240 nan 0.000 0.467 116 V N 1.397 121.277 119.914 -0.056 0.000 2.490 116 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 116 V C 2.525 178.529 176.094 -0.150 0.000 1.061 116 V CA 2.102 64.336 62.300 -0.110 0.000 1.064 116 V CB -0.936 30.891 31.823 0.007 0.000 0.670 116 V HN 0.593 nan 8.190 nan 0.000 0.461 117 G N -0.912 107.816 108.800 -0.121 0.000 2.403 117 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 117 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 117 G C 1.559 176.403 174.900 -0.093 0.000 1.154 117 G CA 0.901 45.940 45.100 -0.103 0.000 0.784 117 G HN 0.476 nan 8.290 nan 0.000 0.538 118 L N 0.523 121.694 121.223 -0.087 0.000 2.027 118 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 118 L C 3.203 180.036 176.870 -0.062 0.000 1.074 118 L CA 1.597 56.416 54.840 -0.036 0.000 0.745 118 L CB -0.481 41.570 42.059 -0.013 0.000 0.898 118 L HN 0.315 nan 8.230 nan 0.000 0.433 119 A N -0.531 122.146 122.820 -0.239 0.000 1.865 119 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 119 A C 2.372 179.908 177.584 -0.080 0.000 1.191 119 A CA 2.031 53.850 52.037 -0.362 0.000 0.623 119 A CB -1.420 16.882 19.000 -1.164 0.000 0.826 119 A HN 0.641 nan 8.150 nan 0.000 0.444 120 C N -0.786 118.466 119.300 -0.080 0.000 2.413 120 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 120 C C 2.861 177.816 174.990 -0.058 0.000 1.248 120 C CA 1.313 60.303 59.018 -0.047 0.000 1.742 120 C CB -1.510 26.179 27.740 -0.084 0.000 2.017 120 C HN 0.675 nan 8.230 nan 0.000 0.481 121 Q N -1.019 118.715 119.800 -0.110 0.000 2.364 121 Q HA -0.102 4.238 4.340 -0.000 0.000 0.209 121 Q C 0.816 176.530 176.000 -0.477 0.000 0.977 121 Q CA 0.935 56.610 55.803 -0.214 0.000 0.885 121 Q CB -0.058 28.505 28.738 -0.291 0.000 0.941 121 Q HN 0.795 nan 8.270 nan 0.000 0.464 122 H N -2.039 116.941 119.070 -0.151 0.000 2.575 122 H HA 0.057 4.613 4.556 -0.000 0.000 0.256 122 H C 0.291 175.432 175.328 -0.311 0.000 1.162 122 H CA -0.354 55.576 56.048 -0.198 0.000 0.969 122 H CB 0.298 30.006 29.762 -0.091 0.000 1.796 122 H HN 0.229 nan 8.280 nan 0.000 0.607 123 Y N 1.901 121.816 120.300 -0.641 0.000 2.151 123 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 123 Y C 2.541 178.252 175.900 -0.314 0.000 1.166 123 Y CA 2.106 59.937 58.100 -0.448 0.000 1.163 123 Y CB -0.313 37.894 38.460 -0.423 0.000 0.974 123 Y HN 0.333 nan 8.280 nan 0.000 0.511 124 G N -0.176 108.309 108.800 -0.525 0.000 2.442 124 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 124 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 124 G C 1.670 176.572 174.900 0.004 0.000 1.141 124 G CA 0.932 46.010 45.100 -0.037 0.000 0.763 124 G HN 0.427 nan 8.290 nan 0.000 0.554 125 L N 0.741 121.960 121.223 -0.007 0.000 2.131 125 L HA 0.189 4.529 4.340 -0.000 0.000 0.206 125 L C 2.837 179.716 176.870 0.015 0.000 1.087 125 L CA 1.931 56.788 54.840 0.028 0.000 0.767 125 L CB -0.767 41.319 42.059 0.046 0.000 0.917 125 L HN 0.300 nan 8.230 nan 0.000 0.441 126 A N -0.781 122.033 122.820 -0.010 0.000 2.119 126 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 126 A C 0.952 178.501 177.584 -0.057 0.000 1.152 126 A CA -0.353 51.681 52.037 -0.006 0.000 0.708 126 A CB -0.629 18.406 19.000 0.058 0.000 0.805 126 A HN 0.357 nan 8.150 nan 0.000 0.460 127 F N 0.798 120.594 119.950 -0.257 0.000 2.629 127 F HA 0.121 4.648 4.527 -0.000 0.000 0.377 127 F C 1.347 177.060 175.800 -0.146 0.000 1.101 127 F CA 0.674 58.514 58.000 -0.267 0.000 1.301 127 F CB 0.600 39.464 39.000 -0.227 0.000 1.062 127 F HN 0.073 nan 8.300 nan 0.000 0.583 128 R N 3.329 123.495 120.500 -0.556 0.000 4.650 128 R HA 0.280 4.620 4.340 -0.000 0.000 0.128 128 R C -0.309 175.720 176.300 -0.451 0.000 1.329 128 R CA -0.183 55.723 56.100 -0.323 0.000 0.975 128 R CB 0.023 30.177 30.300 -0.243 0.000 1.371 128 R HN 0.499 nan 8.270 nan 0.000 0.424 129 R N 2.361 122.548 120.500 -0.521 0.000 2.514 129 R HA 0.428 4.768 4.340 -0.000 0.000 0.301 129 R C -2.226 173.752 176.300 -0.536 0.000 0.962 129 R CA -1.663 54.205 56.100 -0.387 0.000 0.882 129 R CB 1.403 31.573 30.300 -0.216 0.000 1.143 129 R HN 0.156 nan 8.270 nan 0.000 0.452 130 P HA 0.113 nan 4.420 nan 0.000 0.272 130 P C -1.051 176.302 177.300 0.087 0.000 1.223 130 P CA -0.275 62.839 63.100 0.023 0.000 0.784 130 P CB 1.074 32.971 31.700 0.328 0.000 0.923 131 R N 0.361 121.011 120.500 0.250 0.000 2.584 131 R HA 0.546 4.886 4.340 -0.000 0.000 0.276 131 R C -0.434 176.003 176.300 0.229 0.000 1.046 131 R CA 0.166 56.385 56.100 0.199 0.000 0.906 131 R CB 1.355 31.717 30.300 0.103 0.000 1.215 131 R HN 0.915 nan 8.270 nan 0.000 0.449 132 G N 2.229 111.198 108.800 0.283 0.000 2.685 132 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.387 132 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.387 132 G C -1.650 173.298 174.900 0.080 0.000 1.324 132 G CA -0.501 44.649 45.100 0.083 0.000 0.878 132 G HN 0.564 nan 8.290 nan 0.000 0.527 133 L N -0.176 120.901 121.223 -0.243 0.000 2.296 133 L HA 0.755 5.095 4.340 -0.000 0.000 0.286 133 L C -0.692 175.981 176.870 -0.329 0.000 1.023 133 L CA -0.977 53.791 54.840 -0.119 0.000 0.812 133 L CB 0.813 42.774 42.059 -0.164 0.000 1.223 133 L HN 0.449 nan 8.230 nan 0.000 0.421 134 F N 5.943 125.932 119.950 0.065 0.000 2.332 134 F HA 0.447 4.974 4.527 0.000 0.000 0.368 134 F C 0.189 175.994 175.800 0.008 0.000 1.110 134 F CA -0.370 57.639 58.000 0.015 0.000 1.087 134 F CB 0.961 39.980 39.000 0.032 0.000 1.235 134 F HN 0.207 nan 8.300 nan 0.000 0.470 135 I N 3.025 123.638 120.570 0.073 0.000 2.354 135 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 135 I C 0.150 176.282 176.117 0.024 0.000 0.989 135 I CA -0.331 60.998 61.300 0.048 0.000 1.188 135 I CB 1.721 39.715 38.000 -0.010 0.000 1.342 135 I HN 0.455 nan 8.210 nan 0.000 0.457 136 T N 5.456 120.043 114.554 0.055 0.000 2.944 136 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 136 T C 1.193 175.883 174.700 -0.017 0.000 1.010 136 T CA -0.413 61.703 62.100 0.026 0.000 1.025 136 T CB 1.939 70.862 68.868 0.091 0.000 1.079 136 T HN 0.535 nan 8.240 nan 0.000 0.516 137 I N 0.936 121.438 120.570 -0.114 0.000 2.676 137 I HA -0.111 4.059 4.170 -0.000 0.000 0.259 137 I C 1.384 177.442 176.117 -0.097 0.000 1.194 137 I CA 1.110 62.332 61.300 -0.130 0.000 1.473 137 I CB 0.047 37.948 38.000 -0.165 0.000 1.096 137 I HN 0.630 nan 8.210 nan 0.000 0.443 138 H N 0.281 119.412 119.070 0.102 0.000 2.556 138 H HA 0.068 4.624 4.556 0.000 0.000 0.268 138 H C 0.567 175.958 175.328 0.106 0.000 0.996 138 H CA 0.453 56.559 56.048 0.096 0.000 1.157 138 H CB -0.134 29.684 29.762 0.094 0.000 1.355 138 H HN 0.432 nan 8.280 nan 0.000 0.597 139 D N 0.567 121.076 120.400 0.183 0.000 2.368 139 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 139 D C 0.636 177.045 176.300 0.182 0.000 1.112 139 D CA -0.148 53.969 54.000 0.196 0.000 0.834 139 D CB 0.652 41.545 40.800 0.154 0.000 0.953 139 D HN 0.175 nan 8.370 nan 0.000 0.505 140 R N 0.010 120.583 120.500 0.122 0.000 2.537 140 R HA 0.156 4.496 4.340 -0.000 0.000 0.281 140 R C 1.233 177.524 176.300 -0.014 0.000 0.988 140 R CA 1.191 57.324 56.100 0.055 0.000 1.077 140 R CB 0.225 30.552 30.300 0.043 0.000 0.932 140 R HN 0.226 nan 8.270 nan 0.000 0.409 141 G N 2.431 111.176 108.800 -0.091 0.000 2.176 141 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 141 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 141 G C 0.267 174.873 174.900 -0.490 0.000 0.979 141 G CA 0.106 45.039 45.100 -0.277 0.000 0.641 141 G HN 0.785 nan 8.290 nan 0.000 0.530 142 H N -1.007 118.082 119.070 0.032 0.000 3.367 142 H HA 0.295 4.851 4.556 0.000 0.000 0.257 142 H C 2.331 177.679 175.328 0.032 0.000 1.201 142 H CA 0.116 56.183 56.048 0.032 0.000 1.102 142 H CB 0.210 29.997 29.762 0.041 0.000 1.656 142 H HN 0.414 nan 8.280 nan 0.000 0.662 143 I N 0.989 121.622 120.570 0.105 0.000 2.163 143 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 143 I C 2.736 178.878 176.117 0.041 0.000 1.085 143 I CA 1.422 62.772 61.300 0.084 0.000 1.347 143 I CB -0.217 37.827 38.000 0.073 0.000 1.044 143 I HN 0.151 nan 8.210 nan 0.000 0.408 144 A N 0.184 123.004 122.820 -0.001 0.000 1.948 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 144 A C 1.691 179.279 177.584 0.007 0.000 1.177 144 A CA 1.826 53.841 52.037 -0.037 0.000 0.636 144 A CB -1.095 17.878 19.000 -0.046 0.000 0.815 144 A HN 0.417 nan 8.150 nan 0.000 0.449 148 Q N 0.426 120.303 119.800 0.127 0.000 2.119 148 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 148 Q C 1.950 178.034 176.000 0.141 0.000 0.972 148 Q CA 1.805 57.681 55.803 0.121 0.000 0.847 148 Q CB 0.027 28.809 28.738 0.074 0.000 0.903 148 Q HN 0.370 nan 8.270 nan 0.000 0.433 149 S N 0.060 115.849 115.700 0.149 0.000 2.419 149 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 149 S C 0.191 174.877 174.600 0.143 0.000 1.019 149 S CA 0.415 58.693 58.200 0.131 0.000 0.982 149 S CB -0.175 63.114 63.200 0.148 0.000 0.789 149 S HN 0.437 nan 8.310 nan 0.000 0.490 150 W N 4.295 125.622 121.300 0.045 0.000 2.356 150 W HA 0.104 4.764 4.660 0.000 0.000 0.311 150 W C -1.868 174.652 176.519 0.001 0.000 1.328 150 W CA -2.198 55.163 57.345 0.026 0.000 1.251 150 W CB 0.701 30.188 29.460 0.045 0.000 1.280 150 W HN 0.144 nan 8.180 nan 0.000 0.524 151 P HA -0.233 nan 4.420 nan 0.000 0.216 151 P C 0.066 177.246 177.300 -0.199 0.000 1.157 151 P CA 1.656 64.542 63.100 -0.356 0.000 0.880 151 P CB 0.268 31.680 31.700 -0.479 0.000 0.791 152 E N -0.506 119.568 120.200 -0.210 0.000 2.338 152 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 152 E C 0.990 177.692 176.600 0.169 0.000 1.029 152 E CA 0.016 56.403 56.400 -0.022 0.000 0.872 152 E CB 0.577 30.239 29.700 -0.064 0.000 1.015 152 E HN -0.093 nan 8.360 nan 0.000 0.417 153 S N 2.737 118.496 115.700 0.099 0.000 2.523 153 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 153 S C -0.190 174.494 174.600 0.141 0.000 0.996 153 S CA -0.279 58.031 58.200 0.183 0.000 0.921 153 S CB 0.482 63.761 63.200 0.132 0.000 0.829 153 S HN 0.259 nan 8.310 nan 0.000 0.495 154 V N 2.863 122.778 119.914 0.002 0.000 2.276 154 V HA 0.572 4.692 4.120 -0.000 0.000 0.268 154 V C -1.434 174.543 176.094 -0.196 0.000 1.032 154 V CA -0.758 61.515 62.300 -0.045 0.000 0.810 154 V CB 0.530 32.357 31.823 0.006 0.000 1.060 154 V HN 0.294 nan 8.190 nan 0.000 0.446 155 I N 5.687 125.976 120.570 -0.468 0.000 2.412 155 I HA 0.539 4.709 4.170 -0.000 0.000 0.296 155 I C 0.873 176.801 176.117 -0.316 0.000 0.987 155 I CA 0.134 61.097 61.300 -0.561 0.000 1.180 155 I CB 2.061 39.358 38.000 -1.172 0.000 1.340 155 I HN 0.487 nan 8.210 nan 0.000 0.455 156 K N 4.245 124.538 120.400 -0.178 0.000 2.440 156 K HA 0.622 4.942 4.320 -0.000 0.000 0.207 156 K C -0.355 176.230 176.600 -0.026 0.000 1.112 156 K CA -0.007 56.243 56.287 -0.062 0.000 1.036 156 K CB 1.138 33.632 32.500 -0.009 0.000 0.935 156 K HN 0.601 nan 8.250 nan 0.000 0.564 157 A N 1.374 124.148 122.820 -0.077 0.000 2.547 157 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 157 A C -1.436 176.046 177.584 -0.169 0.000 1.056 157 A CA -0.651 51.367 52.037 -0.032 0.000 0.688 157 A CB 1.261 20.340 19.000 0.132 0.000 1.282 157 A HN 0.098 nan 8.150 nan 0.000 0.400 158 I N 1.135 121.608 120.570 -0.163 0.000 2.722 158 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 158 I C -1.112 174.856 176.117 -0.249 0.000 1.161 158 I CA -1.060 60.100 61.300 -0.233 0.000 1.032 158 I CB 2.493 40.389 38.000 -0.174 0.000 1.244 158 I HN 0.342 nan 8.210 nan 0.000 0.421 159 V N 6.012 125.747 119.914 -0.299 0.000 2.407 159 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 159 V C -0.281 175.649 176.094 -0.274 0.000 1.018 159 V CA -0.565 61.559 62.300 -0.293 0.000 0.842 159 V CB 1.934 33.564 31.823 -0.322 0.000 0.996 159 V HN 0.406 nan 8.190 nan 0.000 0.426 160 V N 3.607 123.350 119.914 -0.284 0.000 2.715 160 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 160 V C 0.005 176.037 176.094 -0.104 0.000 1.054 160 V CA -0.409 61.726 62.300 -0.275 0.000 0.928 160 V CB 2.073 33.646 31.823 -0.418 0.000 1.007 160 V HN 0.872 nan 8.190 nan 0.000 0.437 161 T N 0.485 114.884 114.554 -0.257 0.000 2.889 161 T HA 0.408 4.758 4.350 -0.000 0.000 0.315 161 T C -0.674 173.603 174.700 -0.705 0.000 1.291 161 T CA -0.176 61.618 62.100 -0.509 0.000 1.028 161 T CB 1.903 70.575 68.868 -0.328 0.000 1.235 161 T HN 0.921 nan 8.240 nan 0.000 0.491 162 D N 0.758 120.527 120.400 -1.051 0.000 2.433 162 D HA 0.255 4.895 4.640 -0.000 0.000 0.211 162 D C 1.448 177.538 176.300 -0.349 0.000 1.114 162 D CA 0.681 54.335 54.000 -0.577 0.000 0.837 162 D CB -0.242 40.287 40.800 -0.452 0.000 0.984 162 D HN 1.162 nan 8.370 nan 0.000 0.505 163 G N 1.219 109.801 108.800 -0.363 0.000 2.168 163 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.257 163 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.257 163 G C 0.742 175.552 174.900 -0.149 0.000 0.997 163 G CA 0.643 45.618 45.100 -0.207 0.000 0.708 163 G HN 0.503 nan 8.290 nan 0.000 0.520 164 E N -0.659 119.442 120.200 -0.166 0.000 2.285 164 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 164 E C 1.570 178.134 176.600 -0.061 0.000 0.997 164 E CA 0.296 56.640 56.400 -0.093 0.000 0.845 164 E CB 0.067 29.725 29.700 -0.070 0.000 0.782 164 E HN 0.218 nan 8.360 nan 0.000 0.491 165 R N 1.410 121.873 120.500 -0.062 0.000 2.655 165 R HA 0.173 4.513 4.340 -0.000 0.000 0.261 165 R C -1.253 175.023 176.300 -0.040 0.000 1.624 165 R CA -0.452 55.630 56.100 -0.031 0.000 1.655 165 R CB 0.062 30.365 30.300 0.005 0.000 1.356 165 R HN 0.080 nan 8.270 nan 0.000 0.684 166 I N 5.078 125.616 120.570 -0.055 0.000 2.406 166 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 166 I C 1.505 177.591 176.117 -0.051 0.000 1.101 166 I CA 0.216 61.479 61.300 -0.062 0.000 1.334 166 I CB -0.645 37.314 38.000 -0.068 0.000 1.421 166 I HN 0.500 nan 8.210 nan 0.000 0.513 167 L N 4.803 125.997 121.223 -0.049 0.000 7.212 167 L HA -0.288 4.052 4.340 -0.000 0.000 0.055 167 L C 1.388 178.240 176.870 -0.029 0.000 1.466 167 L CA 1.208 56.020 54.840 -0.046 0.000 1.613 167 L CB -1.336 40.682 42.059 -0.069 0.000 2.769 167 L HN 0.698 nan 8.230 nan 0.000 1.110 168 G N -0.382 108.402 108.800 -0.027 0.000 3.518 168 G HA2 0.464 4.424 3.960 -0.000 0.000 0.273 168 G HA3 0.464 4.424 3.960 -0.000 0.000 0.273 168 G C 0.827 175.715 174.900 -0.019 0.000 1.199 168 G CA -0.060 45.031 45.100 -0.016 0.000 0.899 168 G HN 0.346 nan 8.290 nan 0.000 0.533 169 L N -0.338 120.869 121.223 -0.028 0.000 2.585 169 L HA 0.342 4.682 4.340 -0.000 0.000 0.226 169 L C 1.579 178.432 176.870 -0.028 0.000 1.113 169 L CA 0.341 55.164 54.840 -0.028 0.000 0.876 169 L CB -0.299 41.738 42.059 -0.036 0.000 1.072 169 L HN 0.362 nan 8.230 nan 0.000 0.468 170 G N 0.809 109.592 108.800 -0.027 0.000 2.508 170 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 170 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 170 G C -0.826 174.050 174.900 -0.040 0.000 1.287 170 G CA -0.277 44.805 45.100 -0.030 0.000 0.916 170 G HN 0.176 nan 8.290 nan 0.000 0.574 171 D N 1.158 121.530 120.400 -0.047 0.000 2.352 171 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 171 D C 1.305 177.567 176.300 -0.064 0.000 1.224 171 D CA -0.195 53.769 54.000 -0.060 0.000 0.879 171 D CB 0.203 40.962 40.800 -0.069 0.000 1.057 171 D HN 0.396 nan 8.370 nan 0.000 0.491 172 L N 3.553 124.750 121.223 -0.044 0.000 2.818 172 L HA 0.266 4.606 4.340 -0.000 0.000 0.243 172 L C 1.727 178.610 176.870 0.020 0.000 1.185 172 L CA -0.282 54.556 54.840 -0.003 0.000 0.988 172 L CB -0.171 41.920 42.059 0.054 0.000 1.292 172 L HN 0.594 nan 8.230 nan 0.000 0.519 173 G N 0.536 109.325 108.800 -0.018 0.000 2.660 173 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.338 173 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.338 173 G C 1.104 176.040 174.900 0.060 0.000 1.336 173 G CA 0.534 45.659 45.100 0.043 0.000 0.990 173 G HN 0.337 nan 8.290 nan 0.000 0.537 174 C N -0.049 119.308 119.300 0.095 0.000 2.419 174 C HA 0.099 4.559 4.460 -0.000 0.000 0.283 174 C C 2.470 177.505 174.990 0.076 0.000 1.373 174 C CA 1.414 60.428 59.018 -0.007 0.000 1.781 174 C CB -1.781 25.821 27.740 -0.230 0.000 1.886 174 C HN 0.492 nan 8.230 nan 0.000 0.520 175 Y N 0.417 120.712 120.300 -0.009 0.000 2.569 175 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 175 Y C 1.955 177.642 175.900 -0.356 0.000 1.144 175 Y CA -0.054 57.990 58.100 -0.093 0.000 1.321 175 Y CB -0.315 38.192 38.460 0.078 0.000 0.982 175 Y HN 0.502 nan 8.280 nan 0.000 0.558 179 I N 2.054 122.580 120.570 -0.072 0.000 2.133 179 I HA -0.002 4.168 4.170 -0.000 0.000 0.238 179 I C -0.204 175.900 176.117 -0.023 0.000 1.074 179 I CA 1.229 62.506 61.300 -0.039 0.000 1.342 179 I CB -1.843 36.106 38.000 -0.085 0.000 1.053 179 I HN 0.018 nan 8.210 nan 0.000 0.404 180 P HA -0.099 nan 4.420 nan 0.000 0.216 180 P C 2.185 179.446 177.300 -0.064 0.000 1.150 180 P CA 1.092 64.119 63.100 -0.122 0.000 0.837 180 P CB 0.032 31.621 31.700 -0.185 0.000 0.786 181 V N -0.381 119.536 119.914 0.004 0.000 2.427 181 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 181 V C 2.527 178.716 176.094 0.158 0.000 1.051 181 V CA 2.449 64.796 62.300 0.078 0.000 1.048 181 V CB -1.811 30.096 31.823 0.140 0.000 0.666 181 V HN 0.183 nan 8.190 nan 0.000 0.456 182 G N -0.191 108.732 108.800 0.205 0.000 2.394 182 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 182 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 182 G C 1.642 176.742 174.900 0.333 0.000 1.176 182 G CA 0.406 45.703 45.100 0.328 0.000 0.786 182 G HN 0.341 nan 8.290 nan 0.000 0.533 183 K N 0.529 121.069 120.400 0.235 0.000 2.044 183 K HA -0.006 4.314 4.320 -0.000 0.000 0.210 183 K C 2.473 179.210 176.600 0.228 0.000 1.049 183 K CA 0.770 57.145 56.287 0.147 0.000 0.927 183 K CB -0.855 31.534 32.500 -0.186 0.000 0.713 183 K HN 0.338 nan 8.250 nan 0.000 0.443 184 L N 0.540 121.777 121.223 0.024 0.000 2.275 184 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 184 L C 2.490 179.494 176.870 0.223 0.000 1.119 184 L CA 0.754 55.565 54.840 -0.049 0.000 0.790 184 L CB -0.547 41.398 42.059 -0.189 0.000 0.919 184 L HN 0.119 nan 8.230 nan 0.000 0.443 185 A N 0.305 123.306 122.820 0.302 0.000 1.902 185 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 185 A C 2.174 179.980 177.584 0.370 0.000 1.181 185 A CA 1.265 53.568 52.037 0.442 0.000 0.623 185 A CB -0.493 18.750 19.000 0.405 0.000 0.818 185 A HN 0.386 nan 8.150 nan 0.000 0.443 186 L N -2.305 119.095 121.223 0.294 0.000 2.313 186 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 186 L C 2.367 179.377 176.870 0.233 0.000 1.119 186 L CA 0.570 55.516 54.840 0.178 0.000 0.809 186 L CB -0.546 41.524 42.059 0.019 0.000 0.933 186 L HN 0.374 nan 8.230 nan 0.000 0.449 187 Y N 1.142 121.553 120.300 0.185 0.000 2.128 187 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 187 Y C 2.818 178.708 175.900 -0.016 0.000 1.154 187 Y CA 2.010 60.186 58.100 0.126 0.000 1.149 187 Y CB -0.669 37.856 38.460 0.108 0.000 0.976 187 Y HN 0.143 nan 8.280 nan 0.000 0.505 188 T N -0.762 113.847 114.554 0.093 0.000 2.814 188 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 188 T C 2.213 176.868 174.700 -0.074 0.000 1.037 188 T CA 1.103 63.097 62.100 -0.177 0.000 1.143 188 T CB -0.776 67.653 68.868 -0.731 0.000 0.866 188 T HN 0.332 nan 8.240 nan 0.000 0.431 189 A N 0.667 123.522 122.820 0.057 0.000 1.883 189 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 189 A C 2.539 180.119 177.584 -0.006 0.000 1.186 189 A CA 1.720 53.809 52.037 0.087 0.000 0.624 189 A CB -1.143 17.927 19.000 0.117 0.000 0.822 189 A HN 0.651 nan 8.150 nan 0.000 0.444 190 C N -2.181 117.085 119.300 -0.056 0.000 2.611 190 C HA 0.355 4.815 4.460 -0.000 0.000 0.282 190 C C 2.716 177.625 174.990 -0.136 0.000 1.321 190 C CA 0.021 58.958 59.018 -0.134 0.000 1.747 190 C CB -0.722 26.867 27.740 -0.252 0.000 2.124 190 C HN 0.674 nan 8.230 nan 0.000 0.531 191 G N -0.467 108.264 108.800 -0.114 0.000 2.576 191 G HA2 0.401 4.361 3.960 -0.000 0.000 0.210 191 G HA3 0.401 4.361 3.960 -0.000 0.000 0.210 191 G C 1.243 176.100 174.900 -0.071 0.000 1.143 191 G CA 1.011 46.038 45.100 -0.122 0.000 0.819 191 G HN 0.918 nan 8.290 nan 0.000 0.534 192 G N -0.962 107.814 108.800 -0.040 0.000 2.144 192 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 192 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 192 G C 0.128 175.029 174.900 0.002 0.000 0.988 192 G CA 0.033 45.131 45.100 -0.003 0.000 0.659 192 G HN 0.698 nan 8.290 nan 0.000 0.522 193 V N 1.282 121.183 119.914 -0.023 0.000 2.583 193 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 193 V C 1.115 177.143 176.094 -0.111 0.000 1.051 193 V CA -0.303 61.994 62.300 -0.004 0.000 1.010 193 V CB 1.375 33.262 31.823 0.106 0.000 0.988 193 V HN 0.320 nan 8.190 nan 0.000 0.478 194 K N 6.034 126.386 120.400 -0.080 0.000 2.447 194 K HA 0.090 4.410 4.320 -0.000 0.000 0.281 194 K C -1.642 174.807 176.600 -0.251 0.000 1.031 194 K CA -1.014 55.161 56.287 -0.187 0.000 1.019 194 K CB 0.627 33.138 32.500 0.017 0.000 0.918 194 K HN 0.416 nan 8.250 nan 0.000 0.476 195 P HA -0.187 nan 4.420 nan 0.000 0.215 195 P C 0.798 178.086 177.300 -0.020 0.000 1.153 195 P CA 1.302 64.242 63.100 -0.266 0.000 0.853 195 P CB 0.096 31.598 31.700 -0.330 0.000 0.788 196 H N -0.981 117.993 119.070 -0.160 0.000 2.521 196 H HA -0.018 4.538 4.556 -0.000 0.000 0.286 196 H C 1.379 176.652 175.328 -0.091 0.000 1.034 196 H CA 0.550 56.499 56.048 -0.166 0.000 1.278 196 H CB 0.193 29.720 29.762 -0.391 0.000 1.386 196 H HN 0.248 nan 8.280 nan 0.000 0.567 197 Q N -0.444 119.354 119.800 -0.004 0.000 2.403 197 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 197 Q C -0.216 175.712 176.000 -0.121 0.000 0.932 197 Q CA -0.117 55.646 55.803 -0.066 0.000 0.945 197 Q CB 0.803 29.523 28.738 -0.029 0.000 1.045 197 Q HN 0.277 nan 8.270 nan 0.000 0.511 198 C N 0.780 120.012 119.300 -0.112 0.000 2.411 198 C HA 0.685 5.145 4.460 -0.000 0.000 0.330 198 C C -0.518 174.332 174.990 -0.234 0.000 1.224 198 C CA -1.154 57.750 59.018 -0.190 0.000 1.770 198 C CB 0.741 28.358 27.740 -0.205 0.000 2.297 198 C HN 0.350 nan 8.230 nan 0.000 0.507 199 L N 5.806 126.807 121.223 -0.370 0.000 2.406 199 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 199 L C -2.623 173.976 176.870 -0.451 0.000 0.982 199 L CA -1.461 53.053 54.840 -0.544 0.000 0.843 199 L CB 1.874 43.433 42.059 -0.833 0.000 1.225 199 L HN 0.450 nan 8.230 nan 0.000 0.412 200 P HA 0.302 nan 4.420 nan 0.000 0.286 200 P C -1.052 176.030 177.300 -0.364 0.000 1.269 200 P CA -0.137 62.776 63.100 -0.310 0.000 0.787 200 P CB 2.060 33.640 31.700 -0.199 0.000 0.920 204 D N 2.161 122.525 120.400 -0.060 0.000 2.347 204 D HA 0.408 5.048 4.640 -0.000 0.000 0.235 204 D C 0.617 176.894 176.300 -0.037 0.000 1.149 204 D CA -0.016 53.965 54.000 -0.031 0.000 0.850 204 D CB 1.771 42.572 40.800 0.002 0.000 1.061 204 D HN 0.296 nan 8.370 nan 0.000 0.487 205 V N 1.607 121.518 119.914 -0.006 0.000 3.176 205 V HA 0.702 4.822 4.120 -0.000 0.000 0.332 205 V C 0.786 176.909 176.094 0.049 0.000 1.414 205 V CA 0.403 62.727 62.300 0.041 0.000 1.133 205 V CB -0.269 31.656 31.823 0.170 0.000 1.088 205 V HN 0.668 nan 8.190 nan 0.000 0.473 206 G N -0.111 108.636 108.800 -0.089 0.000 2.422 206 G HA2 0.298 4.258 3.960 -0.000 0.000 0.607 206 G HA3 0.298 4.258 3.960 -0.000 0.000 0.607 206 G C -0.439 174.417 174.900 -0.074 0.000 1.270 206 G CA 0.095 45.077 45.100 -0.196 0.000 0.992 206 G HN 1.379 nan 8.290 nan 0.000 0.499 207 T N -1.372 113.128 114.554 -0.090 0.000 3.012 207 T HA 0.568 4.918 4.350 -0.000 0.000 0.330 207 T C -0.669 173.968 174.700 -0.105 0.000 1.321 207 T CA 0.320 62.359 62.100 -0.102 0.000 1.067 207 T CB 1.725 70.491 68.868 -0.171 0.000 1.235 207 T HN 0.426 nan 8.240 nan 0.000 0.479 208 D N 2.097 122.444 120.400 -0.089 0.000 2.339 208 D HA 0.088 4.728 4.640 -0.000 0.000 0.217 208 D C 0.425 176.666 176.300 -0.099 0.000 1.050 208 D CA 0.045 54.000 54.000 -0.075 0.000 0.856 208 D CB 0.206 40.974 40.800 -0.053 0.000 0.922 208 D HN 0.441 nan 8.370 nan 0.000 0.518 209 N N 2.226 120.841 118.700 -0.142 0.000 2.402 209 N HA -0.062 4.678 4.740 -0.000 0.000 0.259 209 N C 1.105 176.510 175.510 -0.175 0.000 1.167 209 N CA 0.185 53.143 53.050 -0.153 0.000 0.949 209 N CB 0.712 39.089 38.487 -0.184 0.000 1.212 209 N HN -0.039 nan 8.380 nan 0.000 0.493 210 E N 2.130 122.258 120.200 -0.121 0.000 2.130 210 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 210 E C 1.100 177.625 176.600 -0.125 0.000 0.998 210 E CA 1.507 57.842 56.400 -0.108 0.000 0.806 210 E CB -0.219 29.440 29.700 -0.070 0.000 0.738 210 E HN 0.641 nan 8.360 nan 0.000 0.459 211 T N 2.073 116.556 114.554 -0.118 0.000 2.720 211 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 211 T C 2.162 176.764 174.700 -0.163 0.000 1.037 211 T CA 0.935 62.971 62.100 -0.106 0.000 1.144 211 T CB -0.238 68.585 68.868 -0.076 0.000 0.864 211 T HN 0.114 nan 8.240 nan 0.000 0.444 212 L N 0.321 121.375 121.223 -0.282 0.000 2.093 212 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 212 L C 2.500 179.036 176.870 -0.557 0.000 1.085 212 L CA 0.894 55.426 54.840 -0.512 0.000 0.755 212 L CB -0.701 40.830 42.059 -0.881 0.000 0.904 212 L HN 0.245 nan 8.230 nan 0.000 0.435 213 L N -0.020 120.950 121.223 -0.421 0.000 2.079 213 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 213 L C 2.420 179.197 176.870 -0.155 0.000 1.081 213 L CA 1.520 56.190 54.840 -0.284 0.000 0.752 213 L CB -0.414 41.537 42.059 -0.180 0.000 0.896 213 L HN 0.256 nan 8.230 nan 0.000 0.433 214 K N -0.887 119.438 120.400 -0.125 0.000 2.365 214 K HA -0.038 4.282 4.320 -0.000 0.000 0.197 214 K C 0.432 177.012 176.600 -0.033 0.000 1.042 214 K CA -0.030 56.221 56.287 -0.061 0.000 0.987 214 K CB -0.102 32.370 32.500 -0.048 0.000 0.779 214 K HN 0.104 nan 8.250 nan 0.000 0.484 215 D N 2.164 122.536 120.400 -0.047 0.000 2.401 215 D HA -0.013 4.627 4.640 -0.000 0.000 0.254 215 D C -1.442 174.899 176.300 0.069 0.000 1.192 215 D CA -2.004 52.012 54.000 0.027 0.000 0.885 215 D CB 1.177 42.007 40.800 0.050 0.000 1.147 215 D HN -0.036 nan 8.370 nan 0.000 0.478 216 P HA -0.070 nan 4.420 nan 0.000 0.226 216 P C 1.184 178.536 177.300 0.086 0.000 1.153 216 P CA 0.619 63.758 63.100 0.064 0.000 0.777 216 P CB 0.366 32.094 31.700 0.046 0.000 0.794 217 L N -2.470 118.837 121.223 0.139 0.000 2.607 217 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 217 L C 1.049 178.066 176.870 0.245 0.000 1.123 217 L CA -0.578 54.359 54.840 0.162 0.000 0.890 217 L CB -0.605 41.565 42.059 0.184 0.000 1.103 217 L HN -0.103 nan 8.230 nan 0.000 0.468 218 Y N 2.048 122.391 120.300 0.071 0.000 2.620 218 Y HA -0.028 4.522 4.550 -0.000 0.000 0.330 218 Y C 1.144 177.000 175.900 -0.073 0.000 1.186 218 Y CA -0.426 57.627 58.100 -0.078 0.000 1.467 218 Y CB 0.644 38.956 38.460 -0.248 0.000 1.262 218 Y HN 0.134 nan 8.280 nan 0.000 0.550 219 I N 2.503 122.686 120.570 -0.644 0.000 3.956 219 I HA 0.455 4.625 4.170 -0.000 0.000 0.333 219 I C 0.933 176.601 176.117 -0.749 0.000 1.302 219 I CA 0.133 61.078 61.300 -0.592 0.000 1.122 219 I CB -0.281 37.414 38.000 -0.509 0.000 1.013 219 I HN 0.543 nan 8.210 nan 0.000 0.405 220 G N 1.023 108.999 108.800 -1.373 0.000 2.568 220 G HA2 0.635 4.595 3.960 -0.000 0.000 0.293 220 G HA3 0.635 4.595 3.960 -0.000 0.000 0.293 220 G C -0.563 174.218 174.900 -0.199 0.000 1.347 220 G CA -0.981 43.698 45.100 -0.702 0.000 1.039 220 G HN 0.158 nan 8.290 nan 0.000 0.523 221 L N 0.476 121.662 121.223 -0.062 0.000 2.462 221 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 221 L C 1.033 177.871 176.870 -0.053 0.000 1.166 221 L CA -0.030 54.757 54.840 -0.088 0.000 0.880 221 L CB 0.691 42.572 42.059 -0.297 0.000 1.142 221 L HN 0.399 nan 8.230 nan 0.000 0.473 222 R N 4.505 125.013 120.500 0.014 0.000 4.496 222 R HA 0.139 4.479 4.340 -0.000 0.000 0.211 222 R C -0.486 175.848 176.300 0.056 0.000 1.738 222 R CA -0.073 56.041 56.100 0.024 0.000 1.528 222 R CB -0.624 29.709 30.300 0.055 0.000 1.414 222 R HN 0.645 nan 8.270 nan 0.000 0.812 223 H N -1.702 117.390 119.070 0.036 0.000 3.064 223 H HA 0.281 4.837 4.556 -0.000 0.000 0.352 223 H C -0.984 174.346 175.328 0.004 0.000 1.260 223 H CA -1.144 54.918 56.048 0.023 0.000 1.160 223 H CB 1.126 30.926 29.762 0.063 0.000 1.879 223 H HN -0.101 nan 8.280 nan 0.000 0.544 224 K N 1.954 122.471 120.400 0.196 0.000 2.494 224 K HA 0.055 4.375 4.320 -0.000 0.000 0.273 224 K C 0.295 177.013 176.600 0.196 0.000 0.970 224 K CA -0.159 56.194 56.287 0.110 0.000 0.963 224 K CB 0.837 33.374 32.500 0.062 0.000 0.913 224 K HN 0.488 nan 8.250 nan 0.000 0.502 225 R N 1.391 121.943 120.500 0.087 0.000 2.623 225 R HA 0.060 4.400 4.340 -0.000 0.000 0.271 225 R C 0.263 176.626 176.300 0.106 0.000 1.043 225 R CA -0.247 55.906 56.100 0.089 0.000 1.083 225 R CB 0.127 30.435 30.300 0.013 0.000 0.974 225 R HN 0.351 nan 8.270 nan 0.000 0.436 226 I N 3.986 124.642 120.570 0.143 0.000 2.365 226 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 226 I C 0.969 177.149 176.117 0.106 0.000 1.004 226 I CA -0.035 61.334 61.300 0.115 0.000 1.311 226 I CB 0.932 39.003 38.000 0.118 0.000 1.401 226 I HN 0.606 nan 8.210 nan 0.000 0.491 227 R N 3.065 123.594 120.500 0.049 0.000 3.151 227 R HA 0.834 5.174 4.340 -0.000 0.000 0.231 227 R C 0.345 176.681 176.300 0.061 0.000 1.511 227 R CA -0.643 55.453 56.100 -0.008 0.000 1.047 227 R CB 0.368 30.623 30.300 -0.075 0.000 1.565 227 R HN 0.724 nan 8.270 nan 0.000 0.513 228 G N 0.536 109.359 108.800 0.038 0.000 2.553 228 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.242 228 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.242 228 G C 0.534 175.506 174.900 0.120 0.000 1.277 228 G CA 0.661 45.800 45.100 0.065 0.000 0.910 228 G HN 0.602 nan 8.290 nan 0.000 0.576 229 Q N -0.124 119.732 119.800 0.092 0.000 2.135 229 Q HA 0.158 4.498 4.340 -0.000 0.000 0.204 229 Q C 3.038 179.105 176.000 0.111 0.000 0.981 229 Q CA 3.406 59.266 55.803 0.095 0.000 0.856 229 Q CB -0.757 28.020 28.738 0.065 0.000 0.902 229 Q HN 1.501 nan 8.270 nan 0.000 0.425 230 A N -0.622 122.264 122.820 0.110 0.000 1.883 230 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 230 A C 2.004 179.667 177.584 0.131 0.000 1.186 230 A CA 1.616 53.714 52.037 0.102 0.000 0.624 230 A CB -1.163 17.891 19.000 0.091 0.000 0.822 230 A HN 0.648 nan 8.150 nan 0.000 0.444 231 Y N 0.996 121.326 120.300 0.049 0.000 2.145 231 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 231 Y C 2.032 177.985 175.900 0.089 0.000 1.145 231 Y CA 2.137 60.276 58.100 0.065 0.000 1.148 231 Y CB -0.146 38.354 38.460 0.067 0.000 0.981 231 Y HN 0.367 nan 8.280 nan 0.000 0.507 232 D N 0.007 120.568 120.400 0.268 0.000 2.178 232 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 232 D C 1.453 177.817 176.300 0.107 0.000 0.980 232 D CA 1.562 55.673 54.000 0.185 0.000 0.842 232 D CB -0.174 40.734 40.800 0.180 0.000 0.948 232 D HN 0.505 nan 8.370 nan 0.000 0.472 233 D N 0.413 120.863 120.400 0.082 0.000 2.149 233 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 233 D C 2.167 178.489 176.300 0.038 0.000 0.972 233 D CA 0.120 54.159 54.000 0.064 0.000 0.835 233 D CB -0.279 40.553 40.800 0.054 0.000 0.966 233 D HN 0.133 nan 8.370 nan 0.000 0.476 234 L N 0.778 121.997 121.223 -0.006 0.000 2.012 234 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 234 L C 2.013 178.877 176.870 -0.010 0.000 1.073 234 L CA 1.369 56.188 54.840 -0.035 0.000 0.748 234 L CB -0.541 41.449 42.059 -0.115 0.000 0.891 234 L HN 0.002 nan 8.230 nan 0.000 0.431 235 L N -0.533 120.664 121.223 -0.044 0.000 2.046 235 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 235 L C 2.349 179.311 176.870 0.153 0.000 1.077 235 L CA 1.717 56.607 54.840 0.083 0.000 0.747 235 L CB -1.580 40.556 42.059 0.128 0.000 0.896 235 L HN 0.359 nan 8.230 nan 0.000 0.432 236 D N -0.401 120.095 120.400 0.161 0.000 2.097 236 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 236 D C 2.090 178.401 176.300 0.018 0.000 0.989 236 D CA 1.010 55.089 54.000 0.132 0.000 0.827 236 D CB 0.057 40.957 40.800 0.167 0.000 0.966 236 D HN 0.376 nan 8.370 nan 0.000 0.456 237 E N -0.702 119.518 120.200 0.034 0.000 2.153 237 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 237 E C 0.892 177.475 176.600 -0.028 0.000 0.988 237 E CA 0.040 56.441 56.400 0.001 0.000 0.811 237 E CB -0.005 29.703 29.700 0.014 0.000 0.746 237 E HN 0.090 nan 8.360 nan 0.000 0.466 241 A N 1.932 124.595 122.820 -0.263 0.000 1.877 241 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 241 A C 2.301 179.636 177.584 -0.414 0.000 1.186 241 A CA 2.016 53.886 52.037 -0.277 0.000 0.620 241 A CB -0.786 18.079 19.000 -0.225 0.000 0.822 241 A HN 0.120 nan 8.150 nan 0.000 0.443 242 V N 0.706 120.282 119.914 -0.563 0.000 2.332 242 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 242 V C 2.906 178.749 176.094 -0.417 0.000 1.055 242 V CA 2.488 64.426 62.300 -0.603 0.000 1.038 242 V CB -1.356 30.022 31.823 -0.742 0.000 0.651 242 V HN 0.832 nan 8.190 nan 0.000 0.450 243 T N -3.466 110.905 114.554 -0.305 0.000 3.043 243 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 243 T C 1.937 176.576 174.700 -0.101 0.000 1.094 243 T CA 1.229 63.254 62.100 -0.124 0.000 1.127 243 T CB -0.096 68.774 68.868 0.004 0.000 0.905 243 T HN 0.367 nan 8.240 nan 0.000 0.490 244 S N 1.068 116.676 115.700 -0.155 0.000 2.371 244 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 244 S C 2.124 176.633 174.600 -0.152 0.000 1.029 244 S CA 0.681 58.811 58.200 -0.117 0.000 0.978 244 S CB -0.203 62.928 63.200 -0.115 0.000 0.833 244 S HN 0.500 nan 8.310 nan 0.000 0.466 245 R N -0.185 120.137 120.500 -0.297 0.000 2.066 245 R HA 0.046 4.386 4.340 -0.000 0.000 0.224 245 R C 1.331 177.493 176.300 -0.230 0.000 1.122 245 R CA 1.132 57.016 56.100 -0.360 0.000 0.974 245 R CB -0.127 29.765 30.300 -0.679 0.000 0.871 245 R HN 0.499 nan 8.270 nan 0.000 0.435 246 Y N -0.405 119.853 120.300 -0.071 0.000 2.462 246 Y HA 0.299 4.849 4.550 -0.000 0.000 0.261 246 Y C 0.980 176.857 175.900 -0.039 0.000 1.146 246 Y CA -0.300 57.764 58.100 -0.059 0.000 1.283 246 Y CB 1.066 39.469 38.460 -0.094 0.000 1.090 246 Y HN 0.373 nan 8.280 nan 0.000 0.526 250 C N 3.275 122.605 119.300 0.049 0.000 2.648 250 C HA 0.232 4.692 4.460 -0.000 0.000 0.419 250 C C 0.885 175.904 174.990 0.048 0.000 1.352 250 C CA -0.313 58.731 59.018 0.043 0.000 1.816 250 C CB -0.903 26.869 27.740 0.053 0.000 2.598 250 C HN 0.216 nan 8.230 nan 0.000 0.598 251 L N 7.548 128.809 121.223 0.062 0.000 2.313 251 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 251 L C -0.620 176.284 176.870 0.056 0.000 1.092 251 L CA 0.142 55.051 54.840 0.115 0.000 0.831 251 L CB 0.658 42.828 42.059 0.185 0.000 1.159 251 L HN 0.626 nan 8.230 nan 0.000 0.442 252 I N 5.191 125.790 120.570 0.048 0.000 2.390 252 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 252 I C 0.182 176.215 176.117 -0.140 0.000 1.016 252 I CA -0.064 61.193 61.300 -0.073 0.000 1.151 252 I CB 1.542 39.487 38.000 -0.091 0.000 1.293 252 I HN 0.564 nan 8.210 nan 0.000 0.458 253 Q N 6.041 125.677 119.800 -0.273 0.000 2.368 253 Q HA 0.442 4.782 4.340 -0.000 0.000 0.256 253 Q C -1.299 174.480 176.000 -0.368 0.000 0.980 253 Q CA -0.557 54.944 55.803 -0.503 0.000 0.887 253 Q CB 0.705 29.182 28.738 -0.435 0.000 1.221 253 Q HN 0.386 nan 8.270 nan 0.000 0.458 254 F N 2.686 122.451 119.950 -0.307 0.000 2.427 254 F HA 0.274 4.801 4.527 -0.000 0.000 0.352 254 F C 0.394 176.173 175.800 -0.035 0.000 1.100 254 F CA -0.074 57.855 58.000 -0.119 0.000 1.191 254 F CB 1.204 40.049 39.000 -0.258 0.000 1.128 254 F HN 0.561 nan 8.300 nan 0.000 0.533 255 E N 1.488 121.851 120.200 0.272 0.000 2.275 255 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 255 E C -1.267 175.436 176.600 0.172 0.000 0.882 255 E CA -0.581 55.907 56.400 0.146 0.000 0.758 255 E CB 1.004 30.690 29.700 -0.024 0.000 1.195 255 E HN 0.481 nan 8.360 nan 0.000 0.419 256 D N 2.220 122.691 120.400 0.119 0.000 2.689 256 D HA -0.225 4.415 4.640 -0.000 0.000 0.237 256 D C -0.958 175.358 176.300 0.027 0.000 1.148 256 D CA 0.991 55.018 54.000 0.045 0.000 0.656 256 D CB -1.231 39.541 40.800 -0.046 0.000 1.050 256 D HN 0.223 nan 8.370 nan 0.000 0.426 257 F N 0.245 120.205 119.950 0.016 0.000 2.408 257 F HA 0.632 5.159 4.527 0.000 0.000 0.325 257 F C 1.342 177.148 175.800 0.009 0.000 1.082 257 F CA -0.523 57.502 58.000 0.042 0.000 1.032 257 F CB 0.767 39.827 39.000 0.099 0.000 1.259 257 F HN 0.016 nan 8.300 nan 0.000 0.503 258 A N 1.927 124.862 122.820 0.192 0.000 2.406 258 A HA 0.121 4.441 4.320 -0.000 0.000 0.243 258 A C 1.236 178.892 177.584 0.119 0.000 1.082 258 A CA 0.086 52.184 52.037 0.103 0.000 0.786 258 A CB -0.117 18.914 19.000 0.051 0.000 1.029 258 A HN 0.938 nan 8.150 nan 0.000 0.495 259 N N 0.899 119.664 118.700 0.108 0.000 2.023 259 N HA -0.252 4.488 4.740 -0.000 0.000 0.200 259 N C 1.826 177.490 175.510 0.256 0.000 1.048 259 N CA 3.253 56.414 53.050 0.185 0.000 0.872 259 N CB -0.393 38.206 38.487 0.186 0.000 1.070 259 N HN 0.765 nan 8.380 nan 0.000 0.441 260 A N 0.326 123.241 122.820 0.157 0.000 1.884 260 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 260 A C 2.095 179.745 177.584 0.110 0.000 1.197 260 A CA 2.027 54.135 52.037 0.119 0.000 0.637 260 A CB -1.014 18.008 19.000 0.035 0.000 0.827 260 A HN 0.535 nan 8.150 nan 0.000 0.450 261 N N 0.166 118.916 118.700 0.083 0.000 2.120 261 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 261 N C 1.975 177.481 175.510 -0.008 0.000 1.024 261 N CA 1.522 54.621 53.050 0.083 0.000 0.852 261 N CB -0.622 37.985 38.487 0.200 0.000 1.003 261 N HN 0.500 nan 8.380 nan 0.000 0.424 262 A N 0.999 123.817 122.820 -0.003 0.000 1.851 262 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 262 A C 2.106 179.530 177.584 -0.267 0.000 1.195 262 A CA 1.287 53.206 52.037 -0.197 0.000 0.622 262 A CB -1.112 17.760 19.000 -0.213 0.000 0.831 262 A HN 0.205 nan 8.150 nan 0.000 0.444 263 F N 0.231 120.122 119.950 -0.098 0.000 2.102 263 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 263 F C 2.630 178.365 175.800 -0.107 0.000 1.105 263 F CA 1.941 59.885 58.000 -0.094 0.000 1.239 263 F CB -0.334 38.624 39.000 -0.070 0.000 0.991 263 F HN 0.337 nan 8.300 nan 0.000 0.474 264 R N 0.905 121.455 120.500 0.083 0.000 2.092 264 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 264 R C 1.909 178.121 176.300 -0.146 0.000 1.119 264 R CA 1.603 57.700 56.100 -0.005 0.000 0.970 264 R CB -1.040 29.253 30.300 -0.012 0.000 0.864 264 R HN 0.311 nan 8.270 nan 0.000 0.440 265 L N 0.678 121.739 121.223 -0.271 0.000 2.046 265 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 265 L C 2.559 179.092 176.870 -0.562 0.000 1.077 265 L CA 0.769 55.291 54.840 -0.531 0.000 0.747 265 L CB -0.560 41.087 42.059 -0.686 0.000 0.896 265 L HN 0.244 nan 8.230 nan 0.000 0.432 266 L N -0.637 120.331 121.223 -0.425 0.000 2.017 266 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 266 L C 2.698 179.503 176.870 -0.109 0.000 1.073 266 L CA 1.900 56.582 54.840 -0.263 0.000 0.745 266 L CB -0.933 41.013 42.059 -0.189 0.000 0.894 266 L HN 0.281 nan 8.230 nan 0.000 0.432 267 H N -0.076 118.912 119.070 -0.137 0.000 2.389 267 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 267 H C 2.147 177.401 175.328 -0.124 0.000 1.081 267 H CA 1.916 57.914 56.048 -0.083 0.000 1.345 267 H CB 0.260 29.993 29.762 -0.048 0.000 1.393 267 H HN 0.434 nan 8.280 nan 0.000 0.520 268 K N -0.371 119.869 120.400 -0.266 0.000 2.155 268 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 268 K C 1.105 177.532 176.600 -0.288 0.000 1.052 268 K CA 1.263 57.319 56.287 -0.385 0.000 0.948 268 K CB 0.067 32.206 32.500 -0.603 0.000 0.728 268 K HN 0.376 nan 8.250 nan 0.000 0.448 269 Y N -1.165 119.139 120.300 0.008 0.000 2.444 269 Y HA 0.191 4.741 4.550 -0.000 0.000 0.252 269 Y C 2.098 178.084 175.900 0.144 0.000 1.091 269 Y CA -0.624 57.580 58.100 0.174 0.000 1.276 269 Y CB 0.268 38.888 38.460 0.267 0.000 1.170 269 Y HN -0.067 nan 8.280 nan 0.000 0.517 270 R N 1.340 121.935 120.500 0.159 0.000 2.191 270 R HA -0.259 4.081 4.340 -0.000 0.000 0.248 270 R C 1.120 177.479 176.300 0.099 0.000 1.127 270 R CA 2.455 58.634 56.100 0.131 0.000 0.943 270 R CB -0.208 30.103 30.300 0.018 0.000 0.891 270 R HN 0.360 nan 8.270 nan 0.000 0.439 271 N N -0.367 118.280 118.700 -0.088 0.000 2.353 271 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 271 N C 1.206 176.362 175.510 -0.589 0.000 1.098 271 N CA 0.413 53.234 53.050 -0.381 0.000 0.872 271 N CB 0.406 38.715 38.487 -0.298 0.000 0.970 271 N HN 0.324 nan 8.380 nan 0.000 0.467 272 K N -0.235 120.042 120.400 -0.206 0.000 2.168 272 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 272 K C -0.069 176.412 176.600 -0.198 0.000 1.049 272 K CA 0.727 56.833 56.287 -0.302 0.000 0.974 272 K CB 0.360 32.623 32.500 -0.394 0.000 0.792 272 K HN -0.038 nan 8.250 nan 0.000 0.463 273 Y N -1.433 119.052 120.300 0.308 0.000 2.753 273 Y HA 0.318 4.868 4.550 0.000 0.000 0.324 273 Y C -0.468 175.603 175.900 0.284 0.000 1.147 273 Y CA -1.461 56.789 58.100 0.251 0.000 1.173 273 Y CB 0.820 39.338 38.460 0.097 0.000 1.361 273 Y HN -0.179 nan 8.280 nan 0.000 0.545 274 C N 2.038 121.514 119.300 0.295 0.000 2.145 274 C HA 0.646 5.106 4.460 -0.000 0.000 0.374 274 C C -0.027 175.129 174.990 0.276 0.000 1.035 274 C CA 0.181 59.313 59.018 0.191 0.000 1.431 274 C CB -2.225 25.560 27.740 0.075 0.000 1.789 274 C HN 0.693 nan 8.230 nan 0.000 0.483 275 T N 4.194 118.968 114.554 0.367 0.000 2.868 275 T HA 0.812 5.162 4.350 -0.000 0.000 0.306 275 T C -1.138 173.857 174.700 0.491 0.000 1.224 275 T CA -0.342 61.989 62.100 0.386 0.000 1.012 275 T CB 1.307 70.414 68.868 0.399 0.000 1.221 275 T HN 0.874 nan 8.240 nan 0.000 0.499 276 F N 1.255 121.398 119.950 0.321 0.000 2.713 276 F HA 0.616 5.143 4.527 0.000 0.000 0.311 276 F C -1.317 174.629 175.800 0.244 0.000 1.141 276 F CA -1.160 57.005 58.000 0.274 0.000 0.939 276 F CB 1.357 40.611 39.000 0.423 0.000 1.325 276 F HN 0.474 nan 8.300 nan 0.000 0.453 277 N N 2.271 121.094 118.700 0.205 0.000 2.469 277 N HA 0.105 4.845 4.740 -0.000 0.000 0.253 277 N C 0.041 175.657 175.510 0.177 0.000 0.970 277 N CA -0.101 52.979 53.050 0.050 0.000 0.940 277 N CB 1.306 39.738 38.487 -0.091 0.000 1.128 277 N HN 0.949 nan 8.380 nan 0.000 0.503 278 D N 2.986 123.477 120.400 0.152 0.000 2.133 278 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 278 D C 0.750 177.177 176.300 0.210 0.000 1.001 278 D CA 1.540 55.746 54.000 0.343 0.000 0.844 278 D CB 0.323 41.242 40.800 0.197 0.000 0.944 278 D HN 0.584 nan 8.370 nan 0.000 0.447 279 D N -0.564 119.895 120.400 0.098 0.000 2.144 279 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 279 D C 2.301 178.592 176.300 -0.015 0.000 0.978 279 D CA 0.664 54.692 54.000 0.048 0.000 0.833 279 D CB 0.155 40.965 40.800 0.017 0.000 0.961 279 D HN 0.386 nan 8.370 nan 0.000 0.470 280 I N 0.542 121.057 120.570 -0.092 0.000 2.385 280 I HA -0.180 3.990 4.170 -0.000 0.000 0.244 280 I C 2.384 178.411 176.117 -0.150 0.000 1.089 280 I CA 0.768 61.967 61.300 -0.168 0.000 1.410 280 I CB -0.003 37.802 38.000 -0.325 0.000 1.117 280 I HN -0.147 nan 8.210 nan 0.000 0.429 281 Q N 0.384 120.053 119.800 -0.218 0.000 2.165 281 Q HA 0.049 4.389 4.340 -0.000 0.000 0.197 281 Q C 2.305 178.076 176.000 -0.381 0.000 0.952 281 Q CA 1.133 56.596 55.803 -0.567 0.000 0.848 281 Q CB -0.262 27.751 28.738 -1.208 0.000 0.931 281 Q HN 0.537 nan 8.270 nan 0.000 0.470 282 G N 0.826 109.646 108.800 0.033 0.000 2.421 282 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 282 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 282 G C 1.415 176.448 174.900 0.221 0.000 1.171 282 G CA 1.449 46.731 45.100 0.303 0.000 0.775 282 G HN 0.261 nan 8.290 nan 0.000 0.543 283 T N 1.918 116.569 114.554 0.163 0.000 2.720 283 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 283 T C 2.794 177.578 174.700 0.140 0.000 1.037 283 T CA 1.605 63.793 62.100 0.145 0.000 1.144 283 T CB -0.470 68.466 68.868 0.114 0.000 0.864 283 T HN 0.389 nan 8.240 nan 0.000 0.444 284 A N 1.367 124.243 122.820 0.093 0.000 1.873 284 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 284 A C 2.603 180.284 177.584 0.161 0.000 1.193 284 A CA 2.325 54.426 52.037 0.108 0.000 0.629 284 A CB -1.327 17.691 19.000 0.030 0.000 0.826 284 A HN 0.446 nan 8.150 nan 0.000 0.447 285 S N -1.139 114.672 115.700 0.185 0.000 2.359 285 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 285 S C 1.960 176.682 174.600 0.203 0.000 1.039 285 S CA 1.803 60.143 58.200 0.234 0.000 1.042 285 S CB -0.622 62.783 63.200 0.341 0.000 0.915 285 S HN 0.489 nan 8.310 nan 0.000 0.439 286 V N 1.603 121.633 119.914 0.192 0.000 2.407 286 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 286 V C 2.562 178.801 176.094 0.241 0.000 1.055 286 V CA 1.993 64.395 62.300 0.170 0.000 1.049 286 V CB -1.010 30.854 31.823 0.069 0.000 0.662 286 V HN 0.591 nan 8.190 nan 0.000 0.455 287 A N -0.691 122.269 122.820 0.233 0.000 1.902 287 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 287 A C 2.297 180.088 177.584 0.345 0.000 1.181 287 A CA 2.111 54.344 52.037 0.326 0.000 0.623 287 A CB -0.687 18.519 19.000 0.343 0.000 0.818 287 A HN 0.422 nan 8.150 nan 0.000 0.443 288 V N -0.169 119.893 119.914 0.246 0.000 2.515 288 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 288 V C 2.999 179.181 176.094 0.146 0.000 1.058 288 V CA 1.583 63.992 62.300 0.181 0.000 1.064 288 V CB -1.152 30.761 31.823 0.149 0.000 0.675 288 V HN 0.608 nan 8.190 nan 0.000 0.461 289 A N 0.804 123.725 122.820 0.168 0.000 1.908 289 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 289 A C 2.415 179.989 177.584 -0.017 0.000 1.181 289 A CA 2.091 54.195 52.037 0.111 0.000 0.627 289 A CB -1.168 17.949 19.000 0.195 0.000 0.818 289 A HN 0.523 nan 8.150 nan 0.000 0.445 290 G N -0.452 108.358 108.800 0.017 0.000 2.408 290 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 290 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 290 G C 1.548 176.475 174.900 0.046 0.000 1.150 290 G CA 0.931 45.883 45.100 -0.247 0.000 0.776 290 G HN 0.434 nan 8.290 nan 0.000 0.542 291 L N -0.223 121.090 121.223 0.150 0.000 2.056 291 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 291 L C 2.749 179.591 176.870 -0.047 0.000 1.078 291 L CA 0.161 55.006 54.840 0.009 0.000 0.749 291 L CB -0.471 41.566 42.059 -0.037 0.000 0.901 291 L HN 0.095 nan 8.230 nan 0.000 0.433 292 L N 0.283 121.495 121.223 -0.019 0.000 2.013 292 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 292 L C 2.826 179.671 176.870 -0.042 0.000 1.073 292 L CA 2.219 57.045 54.840 -0.024 0.000 0.753 292 L CB -1.547 40.509 42.059 -0.006 0.000 0.890 292 L HN 0.212 nan 8.230 nan 0.000 0.432 293 A N -0.936 121.838 122.820 -0.076 0.000 1.898 293 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 293 A C 2.476 180.027 177.584 -0.055 0.000 1.181 293 A CA 1.670 53.653 52.037 -0.091 0.000 0.620 293 A CB -0.813 18.076 19.000 -0.185 0.000 0.819 293 A HN 0.398 nan 8.150 nan 0.000 0.442 294 A N -0.071 122.722 122.820 -0.045 0.000 1.978 294 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 294 A C 2.061 179.645 177.584 0.001 0.000 1.170 294 A CA 1.454 53.486 52.037 -0.009 0.000 0.636 294 A CB -0.663 18.331 19.000 -0.010 0.000 0.810 294 A HN 0.497 nan 8.150 nan 0.000 0.448 295 L N -1.223 119.990 121.223 -0.017 0.000 2.261 295 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 295 L C 2.504 179.397 176.870 0.039 0.000 1.114 295 L CA 1.237 56.093 54.840 0.026 0.000 0.777 295 L CB -0.412 41.657 42.059 0.016 0.000 0.910 295 L HN 0.381 nan 8.230 nan 0.000 0.440 296 R N -0.594 119.917 120.500 0.018 0.000 2.299 296 R HA 0.076 4.416 4.340 -0.000 0.000 0.197 296 R C 1.765 178.080 176.300 0.025 0.000 0.971 296 R CA 0.555 56.666 56.100 0.018 0.000 1.030 296 R CB 0.142 30.445 30.300 0.005 0.000 0.932 296 R HN 0.401 nan 8.270 nan 0.000 0.477 297 I N -0.901 119.689 120.570 0.034 0.000 3.194 297 I HA -0.092 4.078 4.170 -0.000 0.000 0.271 297 I C 1.978 178.125 176.117 0.050 0.000 1.150 297 I CA 0.753 62.078 61.300 0.040 0.000 1.440 297 I CB 0.082 38.111 38.000 0.048 0.000 1.276 297 I HN 0.090 nan 8.210 nan 0.000 0.457 298 T N -1.943 112.654 114.554 0.071 0.000 3.072 298 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 298 T C 0.795 175.535 174.700 0.066 0.000 1.127 298 T CA 0.038 62.189 62.100 0.086 0.000 1.107 298 T CB -0.151 68.819 68.868 0.169 0.000 0.910 298 T HN 0.113 nan 8.240 nan 0.000 0.513 299 K N 2.109 122.544 120.400 0.058 0.000 3.148 299 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 299 K C -0.363 176.265 176.600 0.046 0.000 0.996 299 K CA 1.027 57.340 56.287 0.043 0.000 0.737 299 K CB -2.223 30.294 32.500 0.029 0.000 1.308 299 K HN 0.897 nan 8.250 nan 0.000 0.470 300 N N -1.171 117.574 118.700 0.075 0.000 3.344 300 N HA 0.404 5.144 4.740 -0.000 0.000 0.296 300 N C -0.722 174.852 175.510 0.107 0.000 1.571 300 N CA -0.956 52.137 53.050 0.072 0.000 0.844 300 N CB 0.849 39.359 38.487 0.038 0.000 1.718 300 N HN 0.027 nan 8.380 nan 0.000 0.589 301 R N -0.509 120.053 120.500 0.103 0.000 2.598 301 R HA 0.390 4.730 4.340 -0.000 0.000 0.279 301 R C 0.795 177.208 176.300 0.188 0.000 0.984 301 R CA -0.916 55.251 56.100 0.111 0.000 0.999 301 R CB 1.354 31.697 30.300 0.071 0.000 1.114 301 R HN 0.458 nan 8.270 nan 0.000 0.493 302 L N 1.986 123.289 121.223 0.133 0.000 2.129 302 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 302 L C 2.021 178.996 176.870 0.176 0.000 1.087 302 L CA 2.156 57.072 54.840 0.126 0.000 0.757 302 L CB -0.426 41.662 42.059 0.049 0.000 0.896 302 L HN 0.813 nan 8.230 nan 0.000 0.434 303 S N -2.417 113.359 115.700 0.126 0.000 2.547 303 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 303 S C 1.473 176.132 174.600 0.099 0.000 0.980 303 S CA 0.903 59.164 58.200 0.102 0.000 0.941 303 S CB -0.576 62.665 63.200 0.069 0.000 0.763 303 S HN 0.522 nan 8.310 nan 0.000 0.532 304 D N 0.630 121.101 120.400 0.117 0.000 2.348 304 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 304 D C 0.066 176.324 176.300 -0.070 0.000 0.998 304 D CA 0.461 54.467 54.000 0.010 0.000 0.873 304 D CB 0.045 40.813 40.800 -0.054 0.000 0.925 304 D HN 0.522 nan 8.370 nan 0.000 0.524 305 H N -0.528 118.556 119.070 0.023 0.000 2.509 305 H HA 0.374 4.930 4.556 -0.000 0.000 0.359 305 H C -0.027 175.327 175.328 0.043 0.000 1.253 305 H CA 0.167 56.226 56.048 0.019 0.000 1.373 305 H CB 1.013 30.772 29.762 -0.005 0.000 1.555 305 H HN -0.330 nan 8.280 nan 0.000 0.586 306 T N 1.707 116.363 114.554 0.170 0.000 2.906 306 T HA 0.336 4.686 4.350 -0.000 0.000 0.302 306 T C -0.779 174.006 174.700 0.142 0.000 1.002 306 T CA -0.711 61.492 62.100 0.171 0.000 0.988 306 T CB 0.536 69.486 68.868 0.137 0.000 0.972 306 T HN 0.227 nan 8.240 nan 0.000 0.447 307 V N 4.365 124.369 119.914 0.150 0.000 2.509 307 V HA 0.602 4.722 4.120 -0.000 0.000 0.284 307 V C -0.341 175.798 176.094 0.075 0.000 1.047 307 V CA -0.856 61.446 62.300 0.005 0.000 0.952 307 V CB 1.475 33.240 31.823 -0.097 0.000 0.988 307 V HN 0.659 nan 8.190 nan 0.000 0.469 308 L N 5.309 126.482 121.223 -0.084 0.000 2.376 308 L HA 0.654 4.994 4.340 -0.000 0.000 0.275 308 L C -1.138 175.680 176.870 -0.086 0.000 0.987 308 L CA -0.089 54.767 54.840 0.027 0.000 0.828 308 L CB 1.253 43.311 42.059 -0.001 0.000 1.249 308 L HN 0.450 nan 8.230 nan 0.000 0.409 309 F N 3.286 123.299 119.950 0.105 0.000 2.421 309 F HA 0.480 5.007 4.527 -0.000 0.000 0.337 309 F C 0.594 176.468 175.800 0.123 0.000 1.105 309 F CA -0.303 57.758 58.000 0.101 0.000 1.049 309 F CB 1.505 40.527 39.000 0.037 0.000 1.139 309 F HN 0.389 nan 8.300 nan 0.000 0.479 310 Q N 2.978 123.002 119.800 0.374 0.000 2.503 310 Q HA 0.509 4.849 4.340 -0.000 0.000 0.227 310 Q C -0.260 175.881 176.000 0.236 0.000 1.109 310 Q CA -0.240 55.738 55.803 0.293 0.000 0.922 310 Q CB 0.925 29.886 28.738 0.371 0.000 1.249 310 Q HN 0.963 nan 8.270 nan 0.000 0.530 311 G N 1.444 110.351 108.800 0.178 0.000 2.528 311 G HA2 0.182 4.142 3.960 -0.000 0.000 0.681 311 G HA3 0.182 4.142 3.960 -0.000 0.000 0.681 311 G C -1.006 173.926 174.900 0.053 0.000 1.340 311 G CA -0.350 44.816 45.100 0.109 0.000 0.855 311 G HN 0.502 nan 8.290 nan 0.000 0.649 312 A N 0.456 123.280 122.820 0.007 0.000 2.992 312 A HA 0.833 5.153 4.320 -0.000 0.000 0.263 312 A C 0.921 178.483 177.584 -0.037 0.000 0.928 312 A CA 1.081 53.082 52.037 -0.060 0.000 1.061 312 A CB -0.018 18.960 19.000 -0.037 0.000 1.173 312 A HN 2.176 nan 8.150 nan 0.000 0.482 313 G N -0.761 108.039 108.800 -0.000 0.000 3.039 313 G HA2 0.435 4.395 3.960 -0.000 0.000 0.159 313 G HA3 0.435 4.395 3.960 -0.000 0.000 0.159 313 G C 0.547 175.551 174.900 0.174 0.000 1.284 313 G CA 0.070 45.227 45.100 0.095 0.000 0.996 313 G HN 0.261 nan 8.290 nan 0.000 0.592 314 E N -0.235 120.072 120.200 0.179 0.000 2.065 314 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 314 E C 2.755 179.340 176.600 -0.025 0.000 1.016 314 E CA 1.567 57.963 56.400 -0.008 0.000 0.818 314 E CB -0.241 29.376 29.700 -0.137 0.000 0.749 314 E HN 0.373 nan 8.360 nan 0.000 0.453 315 A N 1.400 124.214 122.820 -0.010 0.000 1.855 315 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 315 A C 2.433 179.968 177.584 -0.082 0.000 1.191 315 A CA 1.718 53.752 52.037 -0.005 0.000 0.613 315 A CB -0.832 18.197 19.000 0.048 0.000 0.829 315 A HN 0.300 nan 8.150 nan 0.000 0.442 316 A N -0.061 122.656 122.820 -0.171 0.000 1.873 316 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 316 A C 2.201 179.386 177.584 -0.666 0.000 1.193 316 A CA 1.787 53.469 52.037 -0.592 0.000 0.629 316 A CB -0.827 17.889 19.000 -0.473 0.000 0.826 316 A HN 0.488 nan 8.150 nan 0.000 0.447 317 L N -0.881 120.165 121.223 -0.295 0.000 2.083 317 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 317 L C 2.834 179.662 176.870 -0.070 0.000 1.083 317 L CA 1.012 55.747 54.840 -0.175 0.000 0.752 317 L CB -0.829 41.270 42.059 0.065 0.000 0.899 317 L HN 0.514 nan 8.230 nan 0.000 0.433 318 G N 0.393 109.178 108.800 -0.024 0.000 2.404 318 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 318 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 318 G C 1.590 176.483 174.900 -0.011 0.000 1.174 318 G CA 0.602 45.693 45.100 -0.015 0.000 0.780 318 G HN 0.264 nan 8.290 nan 0.000 0.537 319 I N 1.433 121.990 120.570 -0.021 0.000 2.179 319 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 319 I C 3.322 179.515 176.117 0.126 0.000 1.088 319 I CA 0.930 62.293 61.300 0.105 0.000 1.357 319 I CB -0.316 37.842 38.000 0.262 0.000 1.051 319 I HN 0.235 nan 8.210 nan 0.000 0.409 320 A N 1.104 123.883 122.820 -0.068 0.000 1.908 320 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 320 A C 2.211 179.878 177.584 0.138 0.000 1.181 320 A CA 2.340 54.366 52.037 -0.019 0.000 0.627 320 A CB -1.121 17.552 19.000 -0.544 0.000 0.818 320 A HN 0.599 nan 8.150 nan 0.000 0.445 321 N N -0.224 118.538 118.700 0.103 0.000 2.120 321 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 321 N C 1.864 177.443 175.510 0.114 0.000 1.024 321 N CA 1.396 54.522 53.050 0.127 0.000 0.852 321 N CB -0.197 38.337 38.487 0.078 0.000 1.003 321 N HN 0.509 nan 8.380 nan 0.000 0.424 322 L N 1.048 122.336 121.223 0.107 0.000 2.056 322 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 322 L C 2.388 179.335 176.870 0.128 0.000 1.078 322 L CA 0.810 55.720 54.840 0.116 0.000 0.749 322 L CB -0.298 41.835 42.059 0.123 0.000 0.901 322 L HN 0.257 nan 8.230 nan 0.000 0.433 323 I N -0.725 119.936 120.570 0.151 0.000 2.163 323 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 323 I C 1.516 177.714 176.117 0.134 0.000 1.085 323 I CA 0.567 61.955 61.300 0.147 0.000 1.347 323 I CB -0.326 37.782 38.000 0.181 0.000 1.044 323 I HN -0.022 nan 8.210 nan 0.000 0.408 329 K N 1.532 121.958 120.400 0.044 0.000 2.442 329 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 329 K C 1.115 177.737 176.600 0.037 0.000 1.042 329 K CA 0.883 57.194 56.287 0.040 0.000 0.958 329 K CB 0.272 32.797 32.500 0.042 0.000 0.766 329 K HN 0.194 nan 8.250 nan 0.000 0.474 330 E N -1.426 118.798 120.200 0.039 0.000 2.447 330 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 330 E C 0.915 177.535 176.600 0.033 0.000 1.028 330 E CA 0.536 56.958 56.400 0.037 0.000 0.876 330 E CB 0.714 30.441 29.700 0.043 0.000 0.885 330 E HN 0.478 nan 8.360 nan 0.000 0.500 331 G N 0.814 109.633 108.800 0.032 0.000 2.336 331 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.194 331 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.194 331 G C 0.398 175.314 174.900 0.027 0.000 0.999 331 G CA -0.085 45.032 45.100 0.027 0.000 0.669 331 G HN 0.103 nan 8.290 nan 0.000 0.482 332 V N 2.748 122.681 119.914 0.032 0.000 2.843 332 V HA 0.490 4.610 4.120 -0.000 0.000 0.305 332 V C 1.438 177.549 176.094 0.028 0.000 1.065 332 V CA 0.404 62.723 62.300 0.031 0.000 1.116 332 V CB 1.430 33.276 31.823 0.039 0.000 0.968 332 V HN 1.038 nan 8.190 nan 0.000 0.487 333 S N 3.357 119.071 115.700 0.022 0.000 2.603 333 S HA 0.206 4.676 4.470 -0.000 0.000 0.268 333 S C 1.028 175.641 174.600 0.021 0.000 1.317 333 S CA -0.090 58.121 58.200 0.019 0.000 1.012 333 S CB 0.941 64.147 63.200 0.011 0.000 0.926 333 S HN 0.726 nan 8.310 nan 0.000 0.539 334 K N 1.044 121.454 120.400 0.018 0.000 2.063 334 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 334 K C 2.099 178.704 176.600 0.008 0.000 1.048 334 K CA 2.120 58.417 56.287 0.018 0.000 0.928 334 K CB -0.413 32.096 32.500 0.015 0.000 0.713 334 K HN 0.829 nan 8.250 nan 0.000 0.442 335 E N 0.206 120.406 120.200 -0.001 0.000 2.051 335 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 335 E C 1.955 178.548 176.600 -0.012 0.000 0.991 335 E CA 1.282 57.674 56.400 -0.013 0.000 0.799 335 E CB -0.022 29.667 29.700 -0.017 0.000 0.748 335 E HN 0.413 nan 8.360 nan 0.000 0.449 336 E N -0.326 119.873 120.200 -0.001 0.000 2.077 336 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 336 E C 1.909 178.518 176.600 0.015 0.000 0.989 336 E CA 0.886 57.287 56.400 0.002 0.000 0.800 336 E CB -0.069 29.637 29.700 0.011 0.000 0.746 336 E HN 0.316 nan 8.360 nan 0.000 0.452 337 A N 1.033 123.873 122.820 0.033 0.000 1.877 337 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 337 A C 2.112 179.748 177.584 0.085 0.000 1.186 337 A CA 1.086 53.162 52.037 0.064 0.000 0.620 337 A CB -0.574 18.469 19.000 0.072 0.000 0.822 337 A HN 0.257 nan 8.150 nan 0.000 0.443 338 I N -0.449 120.156 120.570 0.058 0.000 2.454 338 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 338 I C 2.154 178.321 176.117 0.084 0.000 1.156 338 I CA 1.344 62.686 61.300 0.070 0.000 1.433 338 I CB -0.268 37.684 38.000 -0.079 0.000 1.082 338 I HN 0.314 nan 8.210 nan 0.000 0.432 339 K N 0.767 121.144 120.400 -0.039 0.000 2.362 339 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 339 K C 1.671 178.120 176.600 -0.252 0.000 1.046 339 K CA 0.781 56.910 56.287 -0.264 0.000 0.952 339 K CB -0.037 32.352 32.500 -0.186 0.000 0.753 339 K HN 0.393 nan 8.250 nan 0.000 0.466 340 R N 0.388 120.881 120.500 -0.010 0.000 2.317 340 R HA 0.214 4.554 4.340 -0.000 0.000 0.208 340 R C 0.236 176.655 176.300 0.199 0.000 0.914 340 R CA 0.222 56.386 56.100 0.107 0.000 1.060 340 R CB 0.214 30.591 30.300 0.128 0.000 1.015 340 R HN 0.092 nan 8.270 nan 0.000 0.498 341 I N 0.519 121.200 120.570 0.185 0.000 2.406 341 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 341 I C -0.771 175.486 176.117 0.233 0.000 0.999 341 I CA -0.803 60.680 61.300 0.305 0.000 1.124 341 I CB 1.119 39.357 38.000 0.398 0.000 1.289 341 I HN -0.093 nan 8.210 nan 0.000 0.441 345 D N 1.970 122.412 120.400 0.070 0.000 2.712 345 D HA 0.429 5.068 4.640 -0.000 0.000 0.252 345 D C 1.406 177.736 176.300 0.051 0.000 1.123 345 D CA 0.150 54.182 54.000 0.054 0.000 1.109 345 D CB 0.949 41.770 40.800 0.035 0.000 1.313 345 D HN 0.561 nan 8.370 nan 0.000 0.629 346 S N -1.075 114.650 115.700 0.040 0.000 2.465 346 S HA -0.158 4.312 4.470 -0.000 0.000 0.241 346 S C 1.169 175.790 174.600 0.034 0.000 1.000 346 S CA 0.647 58.869 58.200 0.036 0.000 0.964 346 S CB -0.394 62.822 63.200 0.027 0.000 0.763 346 S HN 0.388 nan 8.310 nan 0.000 0.512 347 K N 1.309 121.729 120.400 0.034 0.000 2.367 347 K HA 0.411 4.731 4.320 -0.000 0.000 0.194 347 K C 1.286 177.910 176.600 0.040 0.000 1.027 347 K CA 0.647 56.953 56.287 0.032 0.000 1.075 347 K CB 0.082 32.599 32.500 0.027 0.000 0.845 347 K HN 0.574 nan 8.250 nan 0.000 0.529 348 G N 1.108 109.937 108.800 0.048 0.000 2.352 348 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.324 348 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.324 348 G C -1.509 173.431 174.900 0.067 0.000 1.249 348 G CA -0.719 44.414 45.100 0.056 0.000 1.053 348 G HN 0.083 nan 8.290 nan 0.000 0.492 349 L N 0.833 122.098 121.223 0.070 0.000 2.490 349 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 349 L C 0.801 177.732 176.870 0.101 0.000 1.201 349 L CA 0.026 54.919 54.840 0.088 0.000 0.869 349 L CB 0.202 42.297 42.059 0.059 0.000 1.123 349 L HN 0.419 nan 8.230 nan 0.000 0.484 350 I N 6.602 127.241 120.570 0.115 0.000 2.308 350 I HA 0.234 4.404 4.170 -0.000 0.000 0.293 350 I C -0.180 175.993 176.117 0.094 0.000 1.078 350 I CA -0.329 61.020 61.300 0.082 0.000 1.292 350 I CB 0.429 38.462 38.000 0.055 0.000 1.423 350 I HN 0.501 nan 8.210 nan 0.000 0.493 351 V N 3.152 123.123 119.914 0.094 0.000 3.001 351 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 351 V C -0.056 176.079 176.094 0.070 0.000 1.099 351 V CA -1.301 61.075 62.300 0.126 0.000 0.989 351 V CB 1.770 33.718 31.823 0.208 0.000 1.040 351 V HN 0.518 nan 8.190 nan 0.000 0.434 352 K N 1.207 121.648 120.400 0.068 0.000 2.524 352 K HA 0.303 4.623 4.320 -0.000 0.000 0.279 352 K C 1.307 177.928 176.600 0.035 0.000 0.993 352 K CA 1.316 57.623 56.287 0.033 0.000 1.030 352 K CB 0.256 32.779 32.500 0.039 0.000 0.891 352 K HN 1.681 nan 8.250 nan 0.000 0.488 353 G N 1.816 110.624 108.800 0.012 0.000 2.189 353 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 353 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 353 G C 0.464 175.374 174.900 0.018 0.000 0.975 353 G CA 0.309 45.416 45.100 0.012 0.000 0.644 353 G HN 0.568 nan 8.290 nan 0.000 0.537 357 S N -1.502 114.197 115.700 -0.002 0.000 3.524 357 S HA -0.090 4.380 4.470 -0.000 0.000 0.377 357 S C -0.406 174.189 174.600 -0.008 0.000 0.949 357 S CA 1.354 59.551 58.200 -0.005 0.000 1.264 357 S CB -1.963 61.236 63.200 -0.001 0.000 0.918 357 S HN 2.105 nan 8.310 nan 0.000 0.517 358 L N 1.163 122.377 121.223 -0.015 0.000 2.342 358 L HA 0.804 5.144 4.340 -0.000 0.000 0.271 358 L C 0.630 177.479 176.870 -0.036 0.000 1.008 358 L CA 0.035 54.863 54.840 -0.020 0.000 0.818 358 L CB 2.009 44.057 42.059 -0.018 0.000 1.296 358 L HN 0.552 nan 8.230 nan 0.000 0.427 359 T N 3.876 118.402 114.554 -0.046 0.000 2.929 359 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 359 T C -1.879 172.779 174.700 -0.070 0.000 1.014 359 T CA -1.237 60.821 62.100 -0.070 0.000 1.051 359 T CB 1.833 70.641 68.868 -0.101 0.000 1.028 359 T HN 0.411 nan 8.240 nan 0.000 0.485 360 P HA -0.126 nan 4.420 nan 0.000 0.216 360 P C 0.977 178.262 177.300 -0.025 0.000 1.154 360 P CA 1.220 64.278 63.100 -0.070 0.000 0.865 360 P CB 0.276 31.926 31.700 -0.083 0.000 0.789 361 E N -0.523 119.637 120.200 -0.065 0.000 2.072 361 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 361 E C 1.903 178.553 176.600 0.083 0.000 0.985 361 E CA 1.184 57.565 56.400 -0.031 0.000 0.801 361 E CB -0.465 29.079 29.700 -0.259 0.000 0.750 361 E HN 0.261 nan 8.360 nan 0.000 0.452 362 K N 0.348 120.760 120.400 0.020 0.000 2.057 362 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 362 K C 2.109 178.765 176.600 0.092 0.000 1.050 362 K CA 1.174 57.507 56.287 0.077 0.000 0.935 362 K CB -0.050 32.453 32.500 0.004 0.000 0.715 362 K HN -0.038 nan 8.250 nan 0.000 0.439 363 E N 0.589 120.792 120.200 0.006 0.000 2.284 363 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 363 E C 1.693 178.223 176.600 -0.117 0.000 1.008 363 E CA 1.185 57.548 56.400 -0.060 0.000 0.829 363 E CB -0.128 29.516 29.700 -0.093 0.000 0.744 363 E HN 0.286 nan 8.360 nan 0.000 0.491 364 H N -1.616 117.364 119.070 -0.151 0.000 2.456 364 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 364 H C 0.464 175.415 175.328 -0.627 0.000 1.079 364 H CA 1.278 57.109 56.048 -0.362 0.000 1.322 364 H CB 0.107 29.628 29.762 -0.402 0.000 1.388 364 H HN 0.251 nan 8.280 nan 0.000 0.538 365 F N -0.599 119.274 119.950 -0.128 0.000 2.698 365 F HA 0.362 4.889 4.527 0.000 0.000 0.304 365 F C 0.896 176.261 175.800 -0.726 0.000 1.108 365 F CA -0.249 57.512 58.000 -0.398 0.000 1.263 365 F CB 0.391 39.234 39.000 -0.261 0.000 1.013 365 F HN -0.045 nan 8.300 nan 0.000 0.532 366 A N 0.886 123.513 122.820 -0.323 0.000 2.376 366 A HA 0.359 4.679 4.320 -0.000 0.000 0.298 366 A C -0.234 177.190 177.584 -0.267 0.000 1.271 366 A CA -0.161 51.727 52.037 -0.249 0.000 0.926 366 A CB -0.470 18.471 19.000 -0.099 0.000 1.141 366 A HN 0.243 nan 8.150 nan 0.000 0.539 367 H N 1.346 120.357 119.070 -0.097 0.000 2.496 367 H HA 0.263 4.819 4.556 -0.000 0.000 0.342 367 H C -0.157 175.227 175.328 0.095 0.000 1.170 367 H CA -0.704 55.275 56.048 -0.115 0.000 1.274 367 H CB 0.813 30.291 29.762 -0.472 0.000 1.538 367 H HN 0.684 nan 8.280 nan 0.000 0.542 368 E N 1.838 122.185 120.200 0.245 0.000 2.299 368 E HA 0.126 4.476 4.350 -0.000 0.000 0.272 368 E C -0.050 176.766 176.600 0.360 0.000 1.043 368 E CA 0.503 57.033 56.400 0.216 0.000 0.895 368 E CB 0.388 30.167 29.700 0.133 0.000 1.011 368 E HN 0.390 nan 8.360 nan 0.000 0.432 369 H N 1.023 120.211 119.070 0.195 0.000 3.020 369 H HA 0.054 4.610 4.556 -0.000 0.000 0.303 369 H C -0.552 174.854 175.328 0.130 0.000 1.332 369 H CA -0.972 55.195 56.048 0.199 0.000 1.282 369 H CB 0.440 30.417 29.762 0.359 0.000 1.928 369 H HN 0.766 nan 8.280 nan 0.000 0.519 376 N N 2.759 121.480 118.700 0.036 0.000 2.430 376 N HA 0.013 4.753 4.740 -0.000 0.000 0.265 376 N C 0.851 176.382 175.510 0.035 0.000 1.100 376 N CA 0.058 53.128 53.050 0.034 0.000 0.961 376 N CB 1.318 39.821 38.487 0.027 0.000 1.075 376 N HN 0.090 nan 8.380 nan 0.000 0.478 377 L N 4.780 126.031 121.223 0.047 0.000 2.042 377 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 377 L C 2.041 178.932 176.870 0.034 0.000 1.076 377 L CA 1.887 56.760 54.840 0.054 0.000 0.749 377 L CB -0.602 41.512 42.059 0.091 0.000 0.893 377 L HN 0.684 nan 8.230 nan 0.000 0.432 378 E N -0.639 119.580 120.200 0.032 0.000 2.085 378 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 378 E C 1.756 178.368 176.600 0.021 0.000 0.994 378 E CA 1.560 57.973 56.400 0.022 0.000 0.801 378 E CB -0.062 29.647 29.700 0.016 0.000 0.743 378 E HN 0.623 nan 8.360 nan 0.000 0.453 379 D N 0.419 120.829 120.400 0.016 0.000 2.117 379 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 379 D C 2.105 178.399 176.300 -0.010 0.000 0.987 379 D CA 0.815 54.821 54.000 0.010 0.000 0.829 379 D CB -0.206 40.603 40.800 0.014 0.000 0.961 379 D HN 0.302 nan 8.370 nan 0.000 0.460 380 I N 0.740 121.300 120.570 -0.018 0.000 2.226 380 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 380 I C 2.458 178.515 176.117 -0.099 0.000 1.100 380 I CA 0.603 61.862 61.300 -0.068 0.000 1.374 380 I CB -0.133 37.837 38.000 -0.050 0.000 1.057 380 I HN -0.115 nan 8.210 nan 0.000 0.413 381 V N 0.997 120.889 119.914 -0.036 0.000 2.343 381 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 381 V C 2.339 178.456 176.094 0.039 0.000 1.051 381 V CA 1.801 64.104 62.300 0.005 0.000 1.036 381 V CB -0.650 31.203 31.823 0.050 0.000 0.654 381 V HN 0.407 nan 8.190 nan 0.000 0.451 382 K N -0.367 120.061 120.400 0.047 0.000 2.211 382 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 382 K C 1.967 178.465 176.600 -0.170 0.000 1.050 382 K CA 1.370 57.671 56.287 0.024 0.000 0.945 382 K CB -0.191 32.346 32.500 0.060 0.000 0.732 382 K HN 0.491 nan 8.250 nan 0.000 0.451 383 D N 1.020 121.328 120.400 -0.154 0.000 2.106 383 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 383 D C 1.826 177.951 176.300 -0.292 0.000 0.977 383 D CA 0.869 54.766 54.000 -0.172 0.000 0.844 383 D CB 0.270 41.026 40.800 -0.074 0.000 1.002 383 D HN -0.049 nan 8.370 nan 0.000 0.461 384 I N 1.071 121.403 120.570 -0.397 0.000 2.493 384 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 384 I C 0.751 176.594 176.117 -0.456 0.000 1.160 384 I CA 0.653 61.616 61.300 -0.562 0.000 1.445 384 I CB -0.845 36.697 38.000 -0.764 0.000 1.086 384 I HN 0.186 nan 8.210 nan 0.000 0.433 385 K N 0.777 120.865 120.400 -0.519 0.000 3.451 385 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 385 K C -2.167 174.255 176.600 -0.296 0.000 0.944 385 K CA -0.088 55.725 56.287 -0.790 0.000 0.734 385 K CB -1.414 30.482 32.500 -1.007 0.000 1.437 385 K HN 0.363 nan 8.250 nan 0.000 0.454 386 P HA 0.004 nan 4.420 nan 0.000 0.274 386 P C 0.713 178.054 177.300 0.069 0.000 1.246 386 P CA 0.048 63.140 63.100 -0.014 0.000 0.795 386 P CB 0.949 32.632 31.700 -0.028 0.000 1.006 387 T N -2.805 111.785 114.554 0.060 0.000 3.022 387 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 387 T C 0.542 175.282 174.700 0.067 0.000 1.060 387 T CA 0.060 62.212 62.100 0.087 0.000 1.013 387 T CB -0.104 68.810 68.868 0.076 0.000 0.982 387 T HN 0.178 nan 8.240 nan 0.000 0.508 388 V N 2.022 121.927 119.914 -0.014 0.000 2.577 388 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 388 V C -0.959 175.003 176.094 -0.221 0.000 1.042 388 V CA -0.997 61.202 62.300 -0.169 0.000 0.872 388 V CB 2.249 33.919 31.823 -0.255 0.000 0.998 388 V HN 0.382 nan 8.190 nan 0.000 0.423 389 L N 6.372 127.445 121.223 -0.251 0.000 2.316 389 L HA 0.633 4.973 4.340 -0.000 0.000 0.280 389 L C -1.059 175.739 176.870 -0.119 0.000 1.006 389 L CA -0.316 54.379 54.840 -0.241 0.000 0.836 389 L CB 1.430 43.257 42.059 -0.387 0.000 1.221 389 L HN 0.588 nan 8.230 nan 0.000 0.418 390 I N 3.525 124.037 120.570 -0.097 0.000 2.406 390 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 390 I C 0.516 176.862 176.117 0.382 0.000 0.999 390 I CA -0.530 60.836 61.300 0.110 0.000 1.124 390 I CB 2.083 39.978 38.000 -0.175 0.000 1.289 390 I HN 0.583 nan 8.210 nan 0.000 0.441 391 G N 5.021 114.091 108.800 0.450 0.000 2.384 391 G HA2 0.534 4.494 3.960 -0.000 0.000 0.316 391 G HA3 0.534 4.494 3.960 -0.000 0.000 0.316 391 G C -0.223 174.777 174.900 0.167 0.000 1.160 391 G CA -0.327 44.927 45.100 0.257 0.000 0.936 391 G HN 0.535 nan 8.290 nan 0.000 0.455 392 V N 0.019 120.046 119.914 0.188 0.000 2.719 392 V HA 0.659 4.779 4.120 -0.000 0.000 0.330 392 V C 0.613 176.763 176.094 0.094 0.000 1.224 392 V CA 0.011 62.394 62.300 0.138 0.000 1.314 392 V CB 0.309 32.238 31.823 0.177 0.000 1.416 392 V HN 0.878 nan 8.190 nan 0.000 0.651 393 A N 0.550 123.409 122.820 0.065 0.000 2.508 393 A HA 0.825 5.145 4.320 -0.000 0.000 0.250 393 A C 1.606 179.205 177.584 0.025 0.000 1.208 393 A CA 0.478 52.546 52.037 0.052 0.000 0.960 393 A CB 0.334 19.375 19.000 0.068 0.000 1.099 393 A HN 2.139 nan 8.150 nan 0.000 0.542 394 A N -0.144 122.682 122.820 0.010 0.000 2.822 394 A HA -0.152 4.168 4.320 -0.000 0.000 0.287 394 A C -0.000 177.581 177.584 -0.004 0.000 1.479 394 A CA 1.072 53.109 52.037 -0.001 0.000 0.779 394 A CB -2.288 16.714 19.000 0.004 0.000 1.022 394 A HN 0.526 nan 8.150 nan 0.000 0.532 395 I N 0.566 121.127 120.570 -0.014 0.000 2.306 395 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 395 I C 1.778 177.882 176.117 -0.022 0.000 1.036 395 I CA 0.402 61.698 61.300 -0.007 0.000 1.221 395 I CB -0.301 37.706 38.000 0.011 0.000 1.385 395 I HN 0.528 nan 8.210 nan 0.000 0.472 396 G N 5.988 114.786 108.800 -0.003 0.000 3.725 396 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.331 396 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.331 396 G C 0.890 175.788 174.900 -0.002 0.000 0.871 396 G CA 0.823 45.927 45.100 0.006 0.000 0.725 396 G HN 0.821 nan 8.290 nan 0.000 1.346 397 G N -0.452 108.358 108.800 0.016 0.000 4.178 397 G HA2 0.582 4.542 3.960 -0.000 0.000 0.287 397 G HA3 0.582 4.542 3.960 -0.000 0.000 0.287 397 G C 1.144 176.071 174.900 0.044 0.000 1.293 397 G CA 0.941 46.057 45.100 0.026 0.000 1.393 397 G HN 1.031 nan 8.290 nan 0.000 0.623 398 A N 0.992 123.816 122.820 0.008 0.000 1.927 398 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 398 A C 0.969 178.748 177.584 0.325 0.000 1.185 398 A CA 0.758 52.858 52.037 0.105 0.000 0.639 398 A CB -0.377 18.653 19.000 0.051 0.000 0.820 398 A HN 0.353 nan 8.150 nan 0.000 0.451 399 F N 2.288 122.273 119.950 0.058 0.000 2.652 399 F HA 0.213 4.740 4.527 -0.000 0.000 0.352 399 F C 1.523 177.333 175.800 0.018 0.000 1.259 399 F CA -0.505 57.525 58.000 0.048 0.000 1.249 399 F CB -1.565 37.484 39.000 0.083 0.000 1.628 399 F HN 0.225 nan 8.300 nan 0.000 0.654 400 T N -1.924 112.729 114.554 0.166 0.000 2.680 400 T HA -0.049 4.301 4.350 -0.000 0.000 0.314 400 T C 1.410 176.063 174.700 -0.078 0.000 1.045 400 T CA -0.215 61.900 62.100 0.026 0.000 1.025 400 T CB 0.863 69.725 68.868 -0.009 0.000 1.000 400 T HN 0.614 nan 8.240 nan 0.000 0.535 401 Q N 0.209 119.841 119.800 -0.280 0.000 2.084 401 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 401 Q C 2.231 178.034 176.000 -0.328 0.000 0.978 401 Q CA 1.736 57.163 55.803 -0.626 0.000 0.844 401 Q CB -0.260 27.765 28.738 -1.188 0.000 0.898 401 Q HN 0.821 nan 8.270 nan 0.000 0.426 402 Q N 0.778 120.450 119.800 -0.214 0.000 2.030 402 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 402 Q C 2.066 178.002 176.000 -0.106 0.000 0.986 402 Q CA 2.000 57.724 55.803 -0.132 0.000 0.843 402 Q CB -0.297 28.391 28.738 -0.084 0.000 0.904 402 Q HN 0.451 nan 8.270 nan 0.000 0.420 403 I N 0.078 120.599 120.570 -0.081 0.000 2.208 403 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 403 I C 2.016 178.055 176.117 -0.130 0.000 1.097 403 I CA 1.123 62.371 61.300 -0.086 0.000 1.363 403 I CB -0.290 37.675 38.000 -0.059 0.000 1.051 403 I HN 0.202 nan 8.210 nan 0.000 0.413 404 L N -0.082 121.088 121.223 -0.089 0.000 2.141 404 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 404 L C 2.615 179.437 176.870 -0.080 0.000 1.094 404 L CA 1.344 56.151 54.840 -0.055 0.000 0.763 404 L CB -0.524 41.575 42.059 0.068 0.000 0.908 404 L HN 0.345 nan 8.230 nan 0.000 0.437 405 Q N -0.423 119.322 119.800 -0.091 0.000 2.083 405 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 405 Q C 0.424 176.297 176.000 -0.212 0.000 0.969 405 Q CA 0.511 56.254 55.803 -0.100 0.000 0.838 405 Q CB -0.017 28.673 28.738 -0.080 0.000 0.900 405 Q HN 0.454 nan 8.270 nan 0.000 0.436 409 A N 0.276 122.889 122.820 -0.346 0.000 1.878 409 A HA 0.346 4.666 4.320 -0.000 0.000 0.213 409 A C 1.414 178.910 177.584 -0.146 0.000 1.192 409 A CA 1.607 53.496 52.037 -0.247 0.000 0.619 409 A CB -0.781 18.063 19.000 -0.260 0.000 0.837 409 A HN 1.033 nan 8.150 nan 0.000 0.446 410 F N -0.440 119.492 119.950 -0.030 0.000 2.660 410 F HA 0.412 4.939 4.527 -0.000 0.000 0.302 410 F C -0.156 175.623 175.800 -0.035 0.000 1.103 410 F CA -0.801 57.179 58.000 -0.035 0.000 1.340 410 F CB -0.220 38.753 39.000 -0.044 0.000 1.048 410 F HN -0.046 nan 8.300 nan 0.000 0.551 411 N N 1.646 120.372 118.700 0.043 0.000 2.371 411 N HA 0.088 4.828 4.740 -0.000 0.000 0.291 411 N C 0.447 175.959 175.510 0.004 0.000 1.053 411 N CA -0.502 52.573 53.050 0.041 0.000 0.870 411 N CB 2.442 40.953 38.487 0.040 0.000 1.503 411 N HN 0.045 nan 8.380 nan 0.000 0.485 412 K N 1.508 121.917 120.400 0.014 0.000 2.063 412 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 412 K C -0.234 176.374 176.600 0.015 0.000 1.048 412 K CA 1.276 57.569 56.287 0.010 0.000 0.928 412 K CB 0.316 32.823 32.500 0.012 0.000 0.713 412 K HN 0.449 nan 8.250 nan 0.000 0.442 413 R N 1.439 121.955 120.500 0.027 0.000 2.734 413 R HA 0.277 4.617 4.340 -0.000 0.000 0.268 413 R C -2.616 173.716 176.300 0.054 0.000 1.785 413 R CA -1.498 54.628 56.100 0.045 0.000 1.461 413 R CB 1.628 31.962 30.300 0.055 0.000 1.308 413 R HN 0.204 nan 8.270 nan 0.000 0.586 414 P HA 0.139 nan 4.420 nan 0.000 0.271 414 P C -0.225 177.100 177.300 0.043 0.000 1.218 414 P CA 0.002 63.117 63.100 0.025 0.000 0.780 414 P CB 1.202 32.889 31.700 -0.021 0.000 0.901 415 I N 3.560 124.126 120.570 -0.007 0.000 2.330 415 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 415 I C 0.216 176.268 176.117 -0.109 0.000 1.001 415 I CA -0.744 60.520 61.300 -0.059 0.000 1.193 415 I CB 0.957 38.828 38.000 -0.216 0.000 1.345 415 I HN 0.079 nan 8.210 nan 0.000 0.461 416 I N 6.587 127.219 120.570 0.103 0.000 2.362 416 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 416 I C -0.799 175.600 176.117 0.471 0.000 0.994 416 I CA -0.453 60.984 61.300 0.229 0.000 1.158 416 I CB 1.178 39.392 38.000 0.357 0.000 1.315 416 I HN 0.302 nan 8.210 nan 0.000 0.451 417 F N 4.530 124.552 119.950 0.119 0.000 2.434 417 F HA 0.506 5.033 4.527 -0.000 0.000 0.355 417 F C 0.567 176.415 175.800 0.080 0.000 1.115 417 F CA -1.714 56.282 58.000 -0.006 0.000 1.010 417 F CB 1.787 40.806 39.000 0.033 0.000 1.234 417 F HN 0.511 nan 8.300 nan 0.000 0.439 418 A N 5.534 128.376 122.820 0.037 0.000 2.880 418 A HA 0.497 4.817 4.320 -0.000 0.000 0.328 418 A C 0.753 178.333 177.584 -0.006 0.000 1.440 418 A CA -0.229 51.808 52.037 0.000 0.000 1.068 418 A CB -0.386 18.663 19.000 0.083 0.000 1.163 418 A HN 0.821 nan 8.150 nan 0.000 0.510 419 L N 0.791 122.037 121.223 0.040 0.000 2.492 419 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 419 L C 0.907 177.797 176.870 0.033 0.000 1.132 419 L CA 0.110 54.972 54.840 0.037 0.000 0.850 419 L CB -0.267 41.850 42.059 0.097 0.000 0.966 419 L HN 0.492 nan 8.230 nan 0.000 0.454 420 S N 1.073 116.785 115.700 0.019 0.000 2.560 420 S HA 0.139 4.609 4.470 -0.000 0.000 0.284 420 S C 0.131 174.734 174.600 0.005 0.000 1.327 420 S CA -0.200 58.006 58.200 0.010 0.000 1.055 420 S CB 0.344 63.539 63.200 -0.009 0.000 0.868 420 S HN 0.262 nan 8.310 nan 0.000 0.506 421 N N 2.772 121.466 118.700 -0.010 0.000 2.292 421 N HA 0.538 5.278 4.740 -0.000 0.000 0.303 421 N C -2.610 172.875 175.510 -0.040 0.000 1.140 421 N CA -1.550 51.478 53.050 -0.036 0.000 0.788 421 N CB 1.696 40.145 38.487 -0.064 0.000 1.361 421 N HN 0.285 nan 8.380 nan 0.000 0.489 422 P HA 0.168 nan 4.420 nan 0.000 0.312 422 P C 0.487 177.759 177.300 -0.047 0.000 1.308 422 P CA -0.040 63.020 63.100 -0.066 0.000 0.743 422 P CB 0.468 32.127 31.700 -0.069 0.000 1.364 423 T N -0.233 114.278 114.554 -0.073 0.000 2.760 423 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 423 T C 1.802 176.518 174.700 0.025 0.000 1.047 423 T CA 2.462 64.521 62.100 -0.069 0.000 1.139 423 T CB -1.078 67.698 68.868 -0.154 0.000 0.855 423 T HN 0.623 nan 8.240 nan 0.000 0.471 424 S N 0.151 115.860 115.700 0.014 0.000 2.555 424 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 424 S C 1.623 176.244 174.600 0.034 0.000 0.978 424 S CA 0.618 58.838 58.200 0.034 0.000 0.934 424 S CB -0.086 63.126 63.200 0.020 0.000 0.766 424 S HN 0.211 nan 8.310 nan 0.000 0.533 425 K N 1.353 121.768 120.400 0.025 0.000 2.355 425 K HA 0.519 4.839 4.320 -0.000 0.000 0.198 425 K C 0.466 177.077 176.600 0.017 0.000 1.039 425 K CA 0.250 56.545 56.287 0.014 0.000 1.075 425 K CB 0.356 32.855 32.500 -0.001 0.000 0.870 425 K HN 0.439 nan 8.250 nan 0.000 0.540 426 A N 1.282 124.142 122.820 0.067 0.000 2.548 426 A HA 0.018 4.338 4.320 -0.000 0.000 0.247 426 A C 0.674 178.267 177.584 0.016 0.000 1.067 426 A CA -0.016 52.083 52.037 0.103 0.000 0.757 426 A CB 0.173 19.370 19.000 0.328 0.000 0.996 426 A HN 0.232 nan 8.150 nan 0.000 0.504 427 E N 0.538 120.642 120.200 -0.159 0.000 2.169 427 E HA -0.159 4.191 4.350 -0.000 0.000 0.202 427 E C 0.834 177.331 176.600 -0.172 0.000 1.016 427 E CA 1.876 58.017 56.400 -0.433 0.000 0.817 427 E CB -0.551 28.320 29.700 -1.381 0.000 0.736 427 E HN 1.028 nan 8.360 nan 0.000 0.462 428 C N -4.742 114.568 119.300 0.017 0.000 3.275 428 C HA 0.606 5.066 4.460 -0.000 0.000 0.340 428 C C 0.001 174.980 174.990 -0.018 0.000 1.366 428 C CA -1.118 57.944 59.018 0.074 0.000 1.227 428 C CB 1.322 29.160 27.740 0.164 0.000 1.512 428 C HN 0.048 nan 8.230 nan 0.000 0.461 429 T N 0.934 115.328 114.554 -0.268 0.000 2.902 429 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 429 T C 1.384 175.371 174.700 -1.189 0.000 0.992 429 T CA 0.339 61.951 62.100 -0.813 0.000 1.015 429 T CB 1.451 70.046 68.868 -0.455 0.000 1.044 429 T HN 1.354 nan 8.240 nan 0.000 0.520 430 A N 0.979 122.866 122.820 -1.556 0.000 1.902 430 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 430 A C 2.175 179.205 177.584 -0.923 0.000 1.181 430 A CA 1.210 52.373 52.037 -1.456 0.000 0.623 430 A CB -0.464 18.155 19.000 -0.634 0.000 0.818 430 A HN 0.832 nan 8.150 nan 0.000 0.443 431 E N 0.129 120.016 120.200 -0.522 0.000 2.058 431 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 431 E C 2.256 178.650 176.600 -0.344 0.000 0.997 431 E CA 1.630 57.858 56.400 -0.288 0.000 0.801 431 E CB -0.418 29.170 29.700 -0.186 0.000 0.746 431 E HN 0.805 nan 8.360 nan 0.000 0.450 432 Q N 0.449 120.031 119.800 -0.363 0.000 2.050 432 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 432 Q C 2.402 178.254 176.000 -0.245 0.000 0.980 432 Q CA 0.761 56.410 55.803 -0.257 0.000 0.840 432 Q CB -0.237 28.486 28.738 -0.026 0.000 0.898 432 Q HN 0.216 nan 8.270 nan 0.000 0.424 433 L N 0.461 121.429 121.223 -0.425 0.000 1.989 433 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 433 L C 2.062 178.786 176.870 -0.244 0.000 1.071 433 L CA 2.002 56.613 54.840 -0.381 0.000 0.749 433 L CB -0.892 40.670 42.059 -0.829 0.000 0.890 433 L HN 0.335 nan 8.230 nan 0.000 0.431 434 Y N 0.166 120.299 120.300 -0.278 0.000 2.274 434 Y HA -0.282 4.268 4.550 -0.000 0.000 0.290 434 Y C 2.859 178.634 175.900 -0.208 0.000 1.145 434 Y CA 1.336 59.317 58.100 -0.198 0.000 1.203 434 Y CB -0.104 38.235 38.460 -0.203 0.000 0.984 434 Y HN 0.296 nan 8.280 nan 0.000 0.533 435 K N 0.044 120.339 120.400 -0.175 0.000 2.007 435 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 435 K C 1.265 177.668 176.600 -0.328 0.000 1.047 435 K CA 1.530 57.609 56.287 -0.347 0.000 0.937 435 K CB -0.315 31.793 32.500 -0.652 0.000 0.718 435 K HN 0.234 nan 8.250 nan 0.000 0.438 436 Y N 0.607 120.886 120.300 -0.035 0.000 2.546 436 Y HA -0.011 4.539 4.550 -0.000 0.000 0.287 436 Y C 1.883 177.760 175.900 -0.039 0.000 1.158 436 Y CA 1.047 59.124 58.100 -0.038 0.000 1.307 436 Y CB -0.032 38.401 38.460 -0.045 0.000 1.036 436 Y HN 0.243 nan 8.280 nan 0.000 0.532 437 T N -3.421 111.178 114.554 0.075 0.000 3.092 437 T HA 0.110 4.460 4.350 -0.000 0.000 0.258 437 T C 0.278 174.997 174.700 0.032 0.000 1.031 437 T CA -0.087 62.040 62.100 0.046 0.000 0.925 437 T CB -0.273 68.629 68.868 0.057 0.000 1.036 437 T HN 0.333 nan 8.240 nan 0.000 0.544 438 E N 0.817 121.029 120.200 0.019 0.000 2.389 438 E HA -0.246 4.104 4.350 -0.000 0.000 0.243 438 E C 1.081 177.679 176.600 -0.003 0.000 1.154 438 E CA 0.440 56.839 56.400 -0.002 0.000 0.723 438 E CB -2.271 27.427 29.700 -0.002 0.000 1.261 438 E HN 1.051 nan 8.360 nan 0.000 0.390 439 G N 0.097 108.907 108.800 0.017 0.000 2.168 439 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.263 439 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.263 439 G C 0.868 175.778 174.900 0.015 0.000 0.977 439 G CA 0.798 45.891 45.100 -0.013 0.000 0.659 439 G HN 0.429 nan 8.290 nan 0.000 0.533 440 R N 0.310 120.841 120.500 0.051 0.000 2.265 440 R HA 0.240 4.580 4.340 -0.000 0.000 0.194 440 R C 1.740 178.101 176.300 0.102 0.000 0.931 440 R CA 0.418 56.551 56.100 0.054 0.000 1.032 440 R CB 0.300 30.616 30.300 0.026 0.000 0.980 440 R HN 0.369 nan 8.270 nan 0.000 0.497 441 G N 1.389 110.281 108.800 0.155 0.000 2.406 441 G HA2 0.271 4.231 3.960 -0.000 0.000 0.251 441 G HA3 0.271 4.231 3.960 -0.000 0.000 0.251 441 G C -0.206 174.877 174.900 0.306 0.000 1.271 441 G CA -0.438 44.774 45.100 0.187 0.000 0.859 441 G HN 0.072 nan 8.290 nan 0.000 0.540 442 I N 2.128 122.855 120.570 0.261 0.000 2.312 442 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 442 I C -0.407 175.958 176.117 0.412 0.000 1.031 442 I CA -0.351 61.140 61.300 0.317 0.000 1.293 442 I CB 0.763 38.890 38.000 0.212 0.000 1.403 442 I HN 0.333 nan 8.210 nan 0.000 0.484 443 F N 6.232 126.334 119.950 0.254 0.000 2.523 443 F HA 0.844 5.371 4.527 0.000 0.000 0.329 443 F C -0.202 175.724 175.800 0.211 0.000 1.061 443 F CA -0.499 57.603 58.000 0.170 0.000 0.967 443 F CB 1.651 40.541 39.000 -0.184 0.000 1.218 443 F HN 0.450 nan 8.300 nan 0.000 0.480 444 A N 2.293 124.736 122.820 -0.628 0.000 2.594 444 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 444 A C -1.493 175.578 177.584 -0.856 0.000 1.061 444 A CA -0.146 51.571 52.037 -0.533 0.000 0.689 444 A CB 1.040 19.691 19.000 -0.582 0.000 1.280 444 A HN 1.174 nan 8.150 nan 0.000 0.406 445 S N -0.039 115.418 115.700 -0.406 0.000 2.618 445 S HA 0.712 5.182 4.470 -0.000 0.000 0.277 445 S C 0.857 175.421 174.600 -0.060 0.000 1.138 445 S CA -0.040 58.045 58.200 -0.191 0.000 0.844 445 S CB 1.321 64.639 63.200 0.197 0.000 1.127 445 S HN 1.962 nan 8.310 nan 0.000 0.474 446 G N 0.761 109.551 108.800 -0.018 0.000 2.403 446 G HA2 0.185 4.145 3.960 -0.000 0.000 0.216 446 G HA3 0.185 4.145 3.960 -0.000 0.000 0.216 446 G C 0.326 175.226 174.900 0.001 0.000 1.154 446 G CA 0.402 45.499 45.100 -0.006 0.000 0.784 446 G HN 0.728 nan 8.290 nan 0.000 0.538 447 S N 1.257 116.940 115.700 -0.029 0.000 2.593 447 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 447 S C -2.556 171.922 174.600 -0.203 0.000 1.112 447 S CA -1.037 57.092 58.200 -0.119 0.000 1.043 447 S CB 2.431 65.513 63.200 -0.195 0.000 1.054 447 S HN 0.087 nan 8.310 nan 0.000 0.516 448 P HA 0.240 nan 4.420 nan 0.000 0.268 448 P C -1.267 175.820 177.300 -0.356 0.000 1.205 448 P CA 0.069 63.095 63.100 -0.124 0.000 0.771 448 P CB 0.173 31.854 31.700 -0.032 0.000 0.858 449 F N 0.737 120.771 119.950 0.140 0.000 2.565 449 F HA 0.232 4.759 4.527 -0.000 0.000 0.313 449 F C 0.766 176.635 175.800 0.114 0.000 1.091 449 F CA -0.810 57.266 58.000 0.128 0.000 0.915 449 F CB 1.696 40.796 39.000 0.166 0.000 1.208 449 F HN 0.167 nan 8.300 nan 0.000 0.453 450 D N 3.036 123.604 120.400 0.281 0.000 2.368 450 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 450 D C -2.226 174.148 176.300 0.123 0.000 1.169 450 D CA -0.797 53.302 54.000 0.165 0.000 0.906 450 D CB 0.424 41.291 40.800 0.111 0.000 1.187 450 D HN 0.109 nan 8.370 nan 0.000 0.435 451 P HA -0.002 nan 4.420 nan 0.000 0.269 451 P C -0.607 176.622 177.300 -0.118 0.000 1.211 451 P CA -0.023 62.964 63.100 -0.189 0.000 0.781 451 P CB 0.585 32.010 31.700 -0.459 0.000 0.877 452 V N 1.893 121.718 119.914 -0.149 0.000 2.588 452 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 452 V C -0.136 175.860 176.094 -0.165 0.000 1.042 452 V CA -0.362 61.886 62.300 -0.086 0.000 0.877 452 V CB 2.139 34.000 31.823 0.062 0.000 0.996 452 V HN 0.451 nan 8.190 nan 0.000 0.425 453 T N 6.437 120.917 114.554 -0.124 0.000 2.753 453 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 453 T C 0.079 174.714 174.700 -0.108 0.000 0.981 453 T CA -0.244 61.784 62.100 -0.120 0.000 0.956 453 T CB 0.312 69.130 68.868 -0.083 0.000 0.936 453 T HN 0.339 nan 8.240 nan 0.000 0.463 454 L N 4.570 125.713 121.223 -0.133 0.000 2.476 454 L HA 0.181 4.521 4.340 -0.000 0.000 0.264 454 L C -1.050 175.770 176.870 -0.082 0.000 1.224 454 L CA -1.822 52.947 54.840 -0.119 0.000 0.821 454 L CB 0.158 42.129 42.059 -0.146 0.000 1.101 454 L HN 0.354 nan 8.230 nan 0.000 0.488 455 P HA -0.176 nan 4.420 nan 0.000 0.218 455 P C 1.531 178.804 177.300 -0.045 0.000 1.146 455 P CA 1.315 64.384 63.100 -0.052 0.000 0.813 455 P CB 0.121 31.792 31.700 -0.048 0.000 0.778 456 S N -1.867 113.803 115.700 -0.050 0.000 2.507 456 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 456 S C 1.794 176.372 174.600 -0.038 0.000 0.988 456 S CA 1.134 59.310 58.200 -0.041 0.000 0.944 456 S CB -1.221 61.953 63.200 -0.044 0.000 0.762 456 S HN 0.307 nan 8.310 nan 0.000 0.526 457 G N 0.210 108.983 108.800 -0.045 0.000 2.232 457 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 457 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 457 G C -0.089 174.786 174.900 -0.043 0.000 0.996 457 G CA 0.127 45.204 45.100 -0.038 0.000 0.626 457 G HN 0.732 nan 8.290 nan 0.000 0.509 458 Q N 1.391 121.159 119.800 -0.053 0.000 2.332 458 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 458 Q C -0.549 175.397 176.000 -0.090 0.000 0.979 458 Q CA 0.583 56.353 55.803 -0.055 0.000 0.885 458 Q CB 0.372 29.074 28.738 -0.061 0.000 1.218 458 Q HN 0.243 nan 8.270 nan 0.000 0.405 459 T N 5.108 119.621 114.554 -0.069 0.000 2.771 459 T HA 0.463 4.813 4.350 -0.000 0.000 0.281 459 T C -0.305 174.288 174.700 -0.179 0.000 0.982 459 T CA -0.511 61.496 62.100 -0.154 0.000 0.978 459 T CB 0.446 69.223 68.868 -0.152 0.000 0.930 459 T HN 0.460 nan 8.240 nan 0.000 0.447 460 L N 3.067 124.113 121.223 -0.294 0.000 2.325 460 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 460 L C -0.933 175.802 176.870 -0.224 0.000 1.023 460 L CA -1.098 53.626 54.840 -0.192 0.000 0.811 460 L CB 1.133 42.948 42.059 -0.407 0.000 1.249 460 L HN 0.665 nan 8.230 nan 0.000 0.431 461 Y N 2.749 123.118 120.300 0.114 0.000 2.842 461 Y HA 0.258 4.808 4.550 -0.000 0.000 0.334 461 Y C -1.968 174.083 175.900 0.250 0.000 1.019 461 Y CA -2.733 55.469 58.100 0.170 0.000 1.258 461 Y CB 0.293 38.827 38.460 0.122 0.000 1.106 461 Y HN 0.335 nan 8.280 nan 0.000 0.545 462 P HA -0.030 nan 4.420 nan 0.000 0.261 462 P C 0.621 178.158 177.300 0.394 0.000 1.183 462 P CA 0.460 63.853 63.100 0.488 0.000 0.761 462 P CB 1.099 33.148 31.700 0.582 0.000 0.785 463 G N 2.864 111.868 108.800 0.340 0.000 2.572 463 G HA2 0.186 4.146 3.960 -0.000 0.000 0.261 463 G HA3 0.186 4.146 3.960 -0.000 0.000 0.261 463 G C -0.730 174.316 174.900 0.243 0.000 1.197 463 G CA -0.444 44.855 45.100 0.331 0.000 0.870 463 G HN 0.562 nan 8.290 nan 0.000 0.548 464 Q N -0.036 119.874 119.800 0.182 0.000 2.394 464 Q HA 0.422 4.762 4.340 -0.000 0.000 0.259 464 Q C 0.225 176.066 176.000 -0.266 0.000 1.021 464 Q CA -0.609 55.220 55.803 0.043 0.000 0.805 464 Q CB 1.042 29.856 28.738 0.126 0.000 1.226 464 Q HN 0.598 nan 8.270 nan 0.000 0.476 465 G N 4.091 112.666 108.800 -0.374 0.000 2.741 465 G HA2 0.085 4.045 3.960 -0.000 0.000 0.301 465 G HA3 0.085 4.045 3.960 -0.000 0.000 0.301 465 G C -0.427 174.347 174.900 -0.211 0.000 0.834 465 G CA -0.148 44.607 45.100 -0.576 0.000 1.683 465 G HN 0.518 nan 8.290 nan 0.000 0.506 466 N N 1.601 120.246 118.700 -0.091 0.000 2.242 466 N HA 0.095 4.835 4.740 -0.000 0.000 0.292 466 N C 0.856 176.456 175.510 0.150 0.000 1.125 466 N CA -0.770 52.331 53.050 0.085 0.000 0.783 466 N CB 1.405 39.981 38.487 0.149 0.000 1.558 466 N HN 0.199 nan 8.380 nan 0.000 0.472 467 N N 0.917 119.770 118.700 0.254 0.000 2.133 467 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 467 N C 1.465 177.045 175.510 0.117 0.000 1.012 467 N CA 1.851 55.111 53.050 0.351 0.000 0.871 467 N CB -0.413 38.459 38.487 0.642 0.000 1.011 467 N HN 0.700 nan 8.380 nan 0.000 0.435 468 S N 0.164 115.874 115.700 0.016 0.000 2.444 468 S HA -0.218 4.252 4.470 -0.000 0.000 0.244 468 S C 1.722 175.914 174.600 -0.680 0.000 1.025 468 S CA 1.011 58.846 58.200 -0.608 0.000 0.995 468 S CB -0.797 62.122 63.200 -0.468 0.000 0.781 468 S HN 0.451 nan 8.310 nan 0.000 0.496 469 Y N 0.562 120.672 120.300 -0.316 0.000 2.475 469 Y HA 0.166 4.716 4.550 -0.000 0.000 0.289 469 Y C 2.318 178.088 175.900 -0.217 0.000 1.121 469 Y CA 0.564 58.518 58.100 -0.244 0.000 1.257 469 Y CB 0.275 38.625 38.460 -0.183 0.000 1.026 469 Y HN 0.184 nan 8.280 nan 0.000 0.555 470 V N -1.175 118.698 119.914 -0.067 0.000 2.599 470 V HA -0.156 3.964 4.120 -0.000 0.000 0.237 470 V C 1.925 177.971 176.094 -0.080 0.000 1.081 470 V CA 1.035 63.325 62.300 -0.016 0.000 1.107 470 V CB -0.959 30.958 31.823 0.157 0.000 0.808 470 V HN 0.365 nan 8.190 nan 0.000 0.486 471 F N 1.611 121.598 119.950 0.062 0.000 2.161 471 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 471 F C -0.206 175.462 175.800 -0.220 0.000 1.089 471 F CA 1.215 59.240 58.000 0.041 0.000 1.282 471 F CB -2.728 36.446 39.000 0.289 0.000 1.010 471 F HN 0.239 nan 8.300 nan 0.000 0.485 472 P HA -0.058 nan 4.420 nan 0.000 0.213 472 P C 2.112 179.229 177.300 -0.305 0.000 1.170 472 P CA 2.457 65.290 63.100 -0.446 0.000 0.898 472 P CB -0.468 30.950 31.700 -0.470 0.000 0.787 473 G N -0.600 108.055 108.800 -0.241 0.000 2.422 473 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 473 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 473 G C 1.649 176.452 174.900 -0.162 0.000 1.146 473 G CA 0.507 45.508 45.100 -0.166 0.000 0.769 473 G HN 0.157 nan 8.290 nan 0.000 0.547 474 V N 1.204 121.005 119.914 -0.188 0.000 2.427 474 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 474 V C 3.231 179.231 176.094 -0.155 0.000 1.051 474 V CA 1.910 64.071 62.300 -0.231 0.000 1.048 474 V CB -0.425 31.172 31.823 -0.376 0.000 0.666 474 V HN 0.472 nan 8.190 nan 0.000 0.456 475 A N -0.542 122.195 122.820 -0.139 0.000 1.872 475 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 475 A C 2.241 179.789 177.584 -0.059 0.000 1.187 475 A CA 1.399 53.387 52.037 -0.082 0.000 0.614 475 A CB -0.539 18.249 19.000 -0.355 0.000 0.826 475 A HN 0.398 nan 8.150 nan 0.000 0.442 476 L N -0.278 120.882 121.223 -0.105 0.000 2.079 476 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 476 L C 2.331 179.182 176.870 -0.032 0.000 1.081 476 L CA 2.133 56.938 54.840 -0.058 0.000 0.752 476 L CB -1.143 40.870 42.059 -0.077 0.000 0.896 476 L HN 0.457 nan 8.230 nan 0.000 0.433 477 G N -1.140 107.627 108.800 -0.055 0.000 2.404 477 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 477 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 477 G C 1.617 176.493 174.900 -0.040 0.000 1.189 477 G CA 0.721 45.794 45.100 -0.046 0.000 0.789 477 G HN 0.263 nan 8.290 nan 0.000 0.533 478 V N 1.457 121.343 119.914 -0.046 0.000 2.255 478 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 478 V C 2.828 178.922 176.094 -0.000 0.000 1.051 478 V CA 1.663 63.946 62.300 -0.029 0.000 1.018 478 V CB -0.442 31.389 31.823 0.013 0.000 0.641 478 V HN 0.385 nan 8.190 nan 0.000 0.445 479 I N -0.358 120.230 120.570 0.030 0.000 2.208 479 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 479 I C 2.701 178.854 176.117 0.060 0.000 1.097 479 I CA 1.817 63.146 61.300 0.048 0.000 1.363 479 I CB -0.516 37.520 38.000 0.060 0.000 1.051 479 I HN 0.291 nan 8.210 nan 0.000 0.413 480 S N 0.293 116.036 115.700 0.072 0.000 2.356 480 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 480 S C 2.041 176.743 174.600 0.169 0.000 1.032 480 S CA 1.830 60.130 58.200 0.167 0.000 1.005 480 S CB -0.202 63.103 63.200 0.175 0.000 0.867 480 S HN 0.712 nan 8.310 nan 0.000 0.449 481 C N -0.022 119.294 119.300 0.027 0.000 2.906 481 C HA 0.667 5.127 4.460 -0.000 0.000 0.274 481 C C 1.500 176.373 174.990 -0.194 0.000 1.257 481 C CA -0.084 58.854 59.018 -0.133 0.000 1.695 481 C CB -0.830 26.721 27.740 -0.315 0.000 1.958 481 C HN 0.701 nan 8.230 nan 0.000 0.619 482 G N 1.608 110.354 108.800 -0.089 0.000 2.314 482 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.292 482 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.292 482 G C -0.312 174.520 174.900 -0.114 0.000 1.059 482 G CA 0.380 45.435 45.100 -0.074 0.000 0.982 482 G HN 1.052 nan 8.290 nan 0.000 0.505 483 L N -0.486 120.662 121.223 -0.125 0.000 2.534 483 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 483 L C 1.604 178.396 176.870 -0.130 0.000 1.178 483 L CA 0.499 55.261 54.840 -0.129 0.000 0.907 483 L CB 0.440 42.434 42.059 -0.109 0.000 1.164 483 L HN 0.212 nan 8.230 nan 0.000 0.482 484 K N 3.267 123.559 120.400 -0.179 0.000 2.032 484 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 484 K C -0.023 176.122 176.600 -0.758 0.000 1.048 484 K CA 1.663 57.702 56.287 -0.414 0.000 0.927 484 K CB -0.040 32.233 32.500 -0.378 0.000 0.712 484 K HN 0.684 nan 8.250 nan 0.000 0.441 485 H N -1.810 117.292 119.070 0.053 0.000 2.961 485 H HA 0.330 4.886 4.556 -0.000 0.000 0.371 485 H C -0.793 174.584 175.328 0.081 0.000 1.190 485 H CA -0.890 55.210 56.048 0.086 0.000 1.138 485 H CB 1.331 31.136 29.762 0.071 0.000 1.816 485 H HN -0.124 nan 8.280 nan 0.000 0.551 486 I N 1.838 122.550 120.570 0.238 0.000 2.337 486 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 486 I C 1.082 177.341 176.117 0.238 0.000 1.041 486 I CA -0.384 61.023 61.300 0.178 0.000 1.199 486 I CB 1.082 39.202 38.000 0.199 0.000 1.370 486 I HN 0.519 nan 8.210 nan 0.000 0.470 487 G N 3.310 112.211 108.800 0.169 0.000 2.562 487 G HA2 0.101 4.061 3.960 -0.000 0.000 0.275 487 G HA3 0.101 4.061 3.960 -0.000 0.000 0.275 487 G C 0.481 175.532 174.900 0.252 0.000 1.196 487 G CA -0.349 44.860 45.100 0.181 0.000 0.908 487 G HN 0.583 nan 8.290 nan 0.000 0.524 488 D N 0.036 120.578 120.400 0.237 0.000 2.218 488 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 488 D C 2.183 178.631 176.300 0.247 0.000 0.976 488 D CA 1.344 55.521 54.000 0.294 0.000 0.853 488 D CB 0.052 40.951 40.800 0.165 0.000 0.939 488 D HN 0.633 nan 8.370 nan 0.000 0.481 489 D N 0.924 121.411 120.400 0.145 0.000 2.133 489 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 489 D C 2.127 178.458 176.300 0.051 0.000 0.997 489 D CA 0.734 54.787 54.000 0.089 0.000 0.840 489 D CB -0.710 40.124 40.800 0.057 0.000 0.947 489 D HN 0.128 nan 8.370 nan 0.000 0.452 490 V N 0.270 120.182 119.914 -0.004 0.000 2.332 490 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 490 V C 2.492 178.428 176.094 -0.263 0.000 1.055 490 V CA 1.716 63.903 62.300 -0.189 0.000 1.038 490 V CB -0.837 30.762 31.823 -0.373 0.000 0.651 490 V HN 0.054 nan 8.190 nan 0.000 0.450 491 F N -0.861 119.076 119.950 -0.022 0.000 2.206 491 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 491 F C 2.074 177.883 175.800 0.015 0.000 1.090 491 F CA 1.243 59.234 58.000 -0.014 0.000 1.323 491 F CB -0.632 38.367 39.000 -0.000 0.000 1.028 491 F HN 0.106 nan 8.300 nan 0.000 0.492 492 L N 0.038 121.375 121.223 0.190 0.000 2.017 492 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 492 L C 2.235 179.149 176.870 0.073 0.000 1.073 492 L CA 2.117 57.033 54.840 0.127 0.000 0.745 492 L CB -1.361 40.763 42.059 0.108 0.000 0.894 492 L HN 0.081 nan 8.230 nan 0.000 0.432 493 T N -1.256 113.321 114.554 0.038 0.000 2.821 493 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 493 T C 1.712 176.412 174.700 0.000 0.000 1.046 493 T CA 1.745 63.852 62.100 0.012 0.000 1.139 493 T CB -0.484 68.378 68.868 -0.010 0.000 0.871 493 T HN 0.422 nan 8.240 nan 0.000 0.454 494 T N 2.081 116.622 114.554 -0.022 0.000 2.746 494 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 494 T C 2.418 177.133 174.700 0.026 0.000 1.039 494 T CA 1.132 63.215 62.100 -0.029 0.000 1.142 494 T CB -0.531 68.285 68.868 -0.087 0.000 0.866 494 T HN 0.446 nan 8.240 nan 0.000 0.444 495 A N 1.495 124.353 122.820 0.063 0.000 1.933 495 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 495 A C 2.188 179.803 177.584 0.052 0.000 1.175 495 A CA 1.714 53.801 52.037 0.083 0.000 0.628 495 A CB -0.518 18.548 19.000 0.110 0.000 0.814 495 A HN 0.570 nan 8.150 nan 0.000 0.444 496 E N -0.605 119.618 120.200 0.039 0.000 2.107 496 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 496 E C 1.934 178.542 176.600 0.014 0.000 0.982 496 E CA 1.036 57.451 56.400 0.024 0.000 0.809 496 E CB -0.173 29.541 29.700 0.023 0.000 0.756 496 E HN 0.379 nan 8.360 nan 0.000 0.459 497 V N 1.302 121.223 119.914 0.012 0.000 2.343 497 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 497 V C 2.148 178.248 176.094 0.011 0.000 1.051 497 V CA 1.491 63.795 62.300 0.006 0.000 1.036 497 V CB -0.331 31.490 31.823 -0.003 0.000 0.654 497 V HN 0.279 nan 8.190 nan 0.000 0.451 498 I N 0.410 120.993 120.570 0.021 0.000 2.202 498 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 498 I C 2.674 178.789 176.117 -0.003 0.000 1.091 498 I CA 1.488 62.803 61.300 0.026 0.000 1.368 498 I CB -0.646 37.384 38.000 0.051 0.000 1.058 498 I HN 0.280 nan 8.210 nan 0.000 0.410 499 A N -0.016 122.797 122.820 -0.012 0.000 1.978 499 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 499 A C 2.201 179.767 177.584 -0.029 0.000 1.170 499 A CA 1.632 53.643 52.037 -0.043 0.000 0.636 499 A CB -0.565 18.414 19.000 -0.034 0.000 0.810 499 A HN 0.380 nan 8.150 nan 0.000 0.448 500 Q N -0.376 119.418 119.800 -0.011 0.000 2.226 500 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 500 Q C 1.305 177.302 176.000 -0.006 0.000 0.975 500 Q CA 1.323 57.123 55.803 -0.006 0.000 0.866 500 Q CB -0.012 28.726 28.738 0.000 0.000 0.915 500 Q HN 0.567 nan 8.270 nan 0.000 0.440 501 E N -0.797 119.401 120.200 -0.004 0.000 2.489 501 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 501 E C -0.574 176.023 176.600 -0.004 0.000 1.057 501 E CA 0.050 56.451 56.400 0.002 0.000 0.866 501 E CB 0.402 30.113 29.700 0.018 0.000 0.916 501 E HN 0.031 nan 8.360 nan 0.000 0.500 502 V N 2.798 122.699 119.914 -0.022 0.000 2.368 502 V HA 0.074 4.194 4.120 -0.000 0.000 0.266 502 V C 0.714 176.796 176.094 -0.021 0.000 1.045 502 V CA -0.484 61.797 62.300 -0.032 0.000 0.899 502 V CB 0.836 32.616 31.823 -0.071 0.000 1.006 502 V HN 0.123 nan 8.190 nan 0.000 0.470 503 S N 3.146 118.839 115.700 -0.012 0.000 2.624 503 S HA 0.231 4.701 4.470 -0.000 0.000 0.263 503 S C 1.046 175.641 174.600 -0.008 0.000 1.287 503 S CA -0.221 57.973 58.200 -0.009 0.000 0.990 503 S CB 1.311 64.507 63.200 -0.008 0.000 0.950 503 S HN 0.660 nan 8.310 nan 0.000 0.561 504 E N 0.757 120.954 120.200 -0.005 0.000 2.085 504 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 504 E C 1.825 178.425 176.600 0.001 0.000 0.994 504 E CA 1.967 58.366 56.400 -0.001 0.000 0.801 504 E CB -0.436 29.264 29.700 0.000 0.000 0.743 504 E HN 0.818 nan 8.360 nan 0.000 0.453 505 E N -0.144 120.054 120.200 -0.003 0.000 2.085 505 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 505 E C 2.015 178.613 176.600 -0.004 0.000 0.994 505 E CA 1.253 57.650 56.400 -0.005 0.000 0.801 505 E CB -0.272 29.420 29.700 -0.015 0.000 0.743 505 E HN 0.397 nan 8.360 nan 0.000 0.453 506 N N 0.396 119.092 118.700 -0.007 0.000 2.036 506 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 506 N C 1.715 177.239 175.510 0.022 0.000 1.037 506 N CA 0.722 53.772 53.050 -0.000 0.000 0.855 506 N CB -0.084 38.401 38.487 -0.003 0.000 1.033 506 N HN -0.009 nan 8.380 nan 0.000 0.423 507 L N 1.667 122.898 121.223 0.013 0.000 2.042 507 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 507 L C 2.157 179.049 176.870 0.038 0.000 1.076 507 L CA 1.617 56.470 54.840 0.022 0.000 0.749 507 L CB -0.862 41.202 42.059 0.009 0.000 0.893 507 L HN 0.218 nan 8.230 nan 0.000 0.432 508 Q N -0.951 118.867 119.800 0.030 0.000 2.364 508 Q HA -0.179 4.160 4.340 -0.000 0.000 0.209 508 Q C 1.612 177.643 176.000 0.051 0.000 0.977 508 Q CA 1.124 56.947 55.803 0.032 0.000 0.885 508 Q CB 0.004 28.755 28.738 0.022 0.000 0.941 508 Q HN 0.586 nan 8.270 nan 0.000 0.464 509 E N -1.241 119.007 120.200 0.079 0.000 2.474 509 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 509 E C 0.712 177.416 176.600 0.174 0.000 1.041 509 E CA 0.329 56.822 56.400 0.156 0.000 0.874 509 E CB 0.680 30.494 29.700 0.189 0.000 0.914 509 E HN 0.437 nan 8.360 nan 0.000 0.498 510 G N 2.175 111.052 108.800 0.127 0.000 2.144 510 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 510 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 510 G C 0.019 175.040 174.900 0.201 0.000 0.988 510 G CA -0.396 44.799 45.100 0.158 0.000 0.659 510 G HN 0.107 nan 8.290 nan 0.000 0.522 511 R N -0.033 120.560 120.500 0.155 0.000 2.234 511 R HA 0.548 4.888 4.340 -0.000 0.000 0.324 511 R C 1.347 177.659 176.300 0.019 0.000 1.054 511 R CA -0.463 55.716 56.100 0.132 0.000 0.912 511 R CB 0.634 31.000 30.300 0.111 0.000 1.030 511 R HN 0.242 nan 8.270 nan 0.000 0.455 512 L N 2.972 124.158 121.223 -0.062 0.000 2.567 512 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 512 L C -0.355 176.048 176.870 -0.778 0.000 1.119 512 L CA 0.373 54.988 54.840 -0.375 0.000 0.871 512 L CB 0.172 41.959 42.059 -0.454 0.000 1.036 512 L HN 0.575 nan 8.230 nan 0.000 0.459 513 Y N -0.903 119.321 120.300 -0.126 0.000 2.553 513 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 513 Y C -2.213 173.601 175.900 -0.144 0.000 1.019 513 Y CA -2.833 55.099 58.100 -0.280 0.000 1.032 513 Y CB 1.068 39.144 38.460 -0.641 0.000 1.284 513 Y HN -0.219 nan 8.280 nan 0.000 0.466 514 P HA 0.095 nan 4.420 nan 0.000 0.269 514 P C -2.695 174.716 177.300 0.185 0.000 1.215 514 P CA -1.252 61.902 63.100 0.090 0.000 0.780 514 P CB 0.222 31.978 31.700 0.093 0.000 0.898 515 P HA -0.023 nan 4.420 nan 0.000 0.265 515 P C 1.256 178.643 177.300 0.146 0.000 1.187 515 P CA -0.045 63.126 63.100 0.118 0.000 0.766 515 P CB 0.157 31.877 31.700 0.033 0.000 0.820 516 L N 4.457 125.760 121.223 0.132 0.000 2.081 516 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 516 L C 2.288 179.152 176.870 -0.010 0.000 1.080 516 L CA 1.615 56.475 54.840 0.034 0.000 0.754 516 L CB -1.446 40.610 42.059 -0.005 0.000 0.893 516 L HN 0.234 nan 8.230 nan 0.000 0.433 517 V N -0.245 119.671 119.914 0.004 0.000 2.867 517 V HA -0.206 3.914 4.120 -0.000 0.000 0.260 517 V C 2.089 178.177 176.094 -0.010 0.000 1.099 517 V CA 1.962 64.255 62.300 -0.012 0.000 1.122 517 V CB -0.476 31.340 31.823 -0.012 0.000 0.708 517 V HN 0.753 nan 8.190 nan 0.000 0.490 518 T N -3.655 110.905 114.554 0.010 0.000 3.105 518 T HA 0.170 4.520 4.350 -0.000 0.000 0.253 518 T C 1.690 176.398 174.700 0.013 0.000 1.047 518 T CA 0.484 62.592 62.100 0.013 0.000 0.944 518 T CB -0.100 68.785 68.868 0.028 0.000 1.016 518 T HN 0.408 nan 8.240 nan 0.000 0.544 519 I N 1.166 121.728 120.570 -0.013 0.000 2.399 519 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 519 I C 2.525 178.601 176.117 -0.069 0.000 1.146 519 I CA 1.436 62.701 61.300 -0.058 0.000 1.412 519 I CB 0.002 37.877 38.000 -0.209 0.000 1.076 519 I HN 0.383 nan 8.210 nan 0.000 0.432 520 Q N -0.492 119.273 119.800 -0.059 0.000 2.172 520 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 520 Q C 2.119 178.095 176.000 -0.039 0.000 0.964 520 Q CA 0.922 56.691 55.803 -0.056 0.000 0.855 520 Q CB -0.108 28.604 28.738 -0.044 0.000 0.918 520 Q HN 0.494 nan 8.270 nan 0.000 0.444 521 Q N 0.257 120.043 119.800 -0.023 0.000 2.123 521 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 521 Q C 2.161 178.157 176.000 -0.007 0.000 0.966 521 Q CA 0.888 56.682 55.803 -0.014 0.000 0.845 521 Q CB 0.118 28.852 28.738 -0.006 0.000 0.907 521 Q HN 0.237 nan 8.270 nan 0.000 0.439 522 V N 0.306 120.224 119.914 0.006 0.000 2.307 522 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 522 V C 2.331 178.422 176.094 -0.006 0.000 1.045 522 V CA 1.828 64.142 62.300 0.022 0.000 1.024 522 V CB -0.740 31.132 31.823 0.083 0.000 0.651 522 V HN 0.250 nan 8.190 nan 0.000 0.449 523 S N 0.243 115.922 115.700 -0.036 0.000 2.374 523 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 523 S C 1.902 176.467 174.600 -0.058 0.000 1.037 523 S CA 1.981 60.139 58.200 -0.071 0.000 1.024 523 S CB -0.517 62.617 63.200 -0.110 0.000 0.861 523 S HN 0.438 nan 8.310 nan 0.000 0.456 524 L N 1.947 123.144 121.223 -0.043 0.000 1.989 524 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 524 L C 2.019 178.875 176.870 -0.023 0.000 1.071 524 L CA 1.863 56.683 54.840 -0.033 0.000 0.749 524 L CB -0.586 41.457 42.059 -0.026 0.000 0.890 524 L HN 0.143 nan 8.230 nan 0.000 0.431 525 K N -0.685 119.704 120.400 -0.017 0.000 2.063 525 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 525 K C 2.052 178.641 176.600 -0.019 0.000 1.048 525 K CA 1.510 57.790 56.287 -0.011 0.000 0.928 525 K CB -0.328 32.170 32.500 -0.004 0.000 0.713 525 K HN 0.286 nan 8.250 nan 0.000 0.442 526 I N 1.361 121.913 120.570 -0.031 0.000 2.163 526 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 526 I C 2.548 178.628 176.117 -0.061 0.000 1.085 526 I CA 1.482 62.751 61.300 -0.051 0.000 1.347 526 I CB -1.425 36.533 38.000 -0.070 0.000 1.044 526 I HN 0.137 nan 8.210 nan 0.000 0.408 527 A N 0.458 123.245 122.820 -0.055 0.000 1.877 527 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 527 A C 2.522 180.098 177.584 -0.013 0.000 1.186 527 A CA 1.800 53.810 52.037 -0.045 0.000 0.620 527 A CB -1.011 17.967 19.000 -0.036 0.000 0.822 527 A HN 0.250 nan 8.150 nan 0.000 0.443 528 V N 0.049 119.964 119.914 0.002 0.000 2.490 528 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 528 V C 2.680 178.785 176.094 0.019 0.000 1.061 528 V CA 2.362 64.678 62.300 0.026 0.000 1.064 528 V CB -0.812 31.026 31.823 0.024 0.000 0.670 528 V HN 0.650 nan 8.190 nan 0.000 0.461 529 R N 0.510 121.008 120.500 -0.004 0.000 2.073 529 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 529 R C 1.985 178.272 176.300 -0.021 0.000 1.120 529 R CA 1.585 57.680 56.100 -0.008 0.000 0.967 529 R CB -0.623 29.666 30.300 -0.018 0.000 0.862 529 R HN 0.479 nan 8.270 nan 0.000 0.436 530 I N 0.443 120.984 120.570 -0.048 0.000 2.286 530 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 530 I C 2.231 178.311 176.117 -0.062 0.000 1.115 530 I CA 1.294 62.548 61.300 -0.077 0.000 1.392 530 I CB -0.408 37.522 38.000 -0.116 0.000 1.065 530 I HN 0.312 nan 8.210 nan 0.000 0.418 531 A N 0.694 123.500 122.820 -0.024 0.000 1.858 531 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 531 A C 2.260 179.890 177.584 0.078 0.000 1.190 531 A CA 1.766 53.806 52.037 0.005 0.000 0.617 531 A CB -0.499 18.565 19.000 0.108 0.000 0.827 531 A HN 0.176 nan 8.150 nan 0.000 0.443 532 K N -0.361 120.097 120.400 0.097 0.000 2.034 532 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 532 K C 2.061 178.713 176.600 0.087 0.000 1.051 532 K CA 2.054 58.408 56.287 0.111 0.000 0.931 532 K CB -0.261 32.274 32.500 0.058 0.000 0.715 532 K HN 0.486 nan 8.250 nan 0.000 0.446 533 E N -0.343 119.874 120.200 0.029 0.000 2.153 533 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 533 E C 1.660 178.254 176.600 -0.009 0.000 0.988 533 E CA 1.251 57.658 56.400 0.013 0.000 0.811 533 E CB -0.209 29.486 29.700 -0.009 0.000 0.746 533 E HN 0.350 nan 8.360 nan 0.000 0.466 534 A N -0.549 122.226 122.820 -0.074 0.000 1.902 534 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 534 A C 1.897 179.371 177.584 -0.184 0.000 1.181 534 A CA 1.526 53.458 52.037 -0.176 0.000 0.623 534 A CB -0.831 17.974 19.000 -0.325 0.000 0.818 534 A HN 0.383 nan 8.150 nan 0.000 0.443 535 Y N -0.573 119.717 120.300 -0.017 0.000 2.263 535 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 535 Y C 2.510 178.436 175.900 0.043 0.000 1.130 535 Y CA 1.349 59.457 58.100 0.013 0.000 1.179 535 Y CB -0.352 38.087 38.460 -0.035 0.000 0.998 535 Y HN 0.311 nan 8.280 nan 0.000 0.532 536 R N 0.665 121.262 120.500 0.162 0.000 2.083 536 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 536 R C 1.018 177.366 176.300 0.080 0.000 1.137 536 R CA 1.899 58.061 56.100 0.104 0.000 0.951 536 R CB -0.236 30.105 30.300 0.069 0.000 0.851 536 R HN 0.286 nan 8.270 nan 0.000 0.434 537 N N 1.308 120.043 118.700 0.058 0.000 2.383 537 N HA -0.034 4.706 4.740 -0.000 0.000 0.192 537 N C -0.415 175.127 175.510 0.053 0.000 1.141 537 N CA 0.198 53.275 53.050 0.045 0.000 0.851 537 N CB -0.001 38.503 38.487 0.029 0.000 0.976 537 N HN 0.240 nan 8.380 nan 0.000 0.465 538 N N 0.587 119.336 118.700 0.083 0.000 2.714 538 N HA -0.148 4.592 4.740 -0.000 0.000 0.252 538 N C 0.315 175.868 175.510 0.072 0.000 1.014 538 N CA 1.255 54.373 53.050 0.113 0.000 0.735 538 N CB -1.254 37.291 38.487 0.096 0.000 0.924 538 N HN 0.469 nan 8.380 nan 0.000 0.540 539 T N -4.361 110.203 114.554 0.017 0.000 3.044 539 T HA 0.527 4.877 4.350 -0.000 0.000 0.260 539 T C 0.810 175.468 174.700 -0.071 0.000 1.019 539 T CA 0.257 62.354 62.100 -0.005 0.000 0.921 539 T CB 0.588 69.451 68.868 -0.007 0.000 1.053 539 T HN 0.434 nan 8.240 nan 0.000 0.533 540 A N 0.814 123.549 122.820 -0.143 0.000 2.259 540 A HA 0.755 5.075 4.320 -0.000 0.000 0.278 540 A C 1.081 178.630 177.584 -0.057 0.000 1.107 540 A CA -0.411 51.423 52.037 -0.338 0.000 0.828 540 A CB 0.661 19.025 19.000 -1.059 0.000 1.111 540 A HN 0.279 nan 8.150 nan 0.000 0.498 541 S N -1.565 114.070 115.700 -0.110 0.000 2.691 541 S HA 0.096 4.566 4.470 -0.000 0.000 0.258 541 S C 0.332 174.999 174.600 0.112 0.000 1.078 541 S CA 0.179 58.441 58.200 0.103 0.000 1.000 541 S CB 0.242 63.464 63.200 0.035 0.000 0.942 541 S HN 0.747 nan 8.310 nan 0.000 0.521 542 T N 3.024 117.505 114.554 -0.122 0.000 2.752 542 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 542 T C -1.122 173.416 174.700 -0.271 0.000 0.923 542 T CA 0.601 62.645 62.100 -0.093 0.000 1.112 542 T CB -0.095 68.725 68.868 -0.079 0.000 0.884 542 T HN 0.169 nan 8.240 nan 0.000 0.525 543 Y N 2.150 122.481 120.300 0.052 0.000 2.553 543 Y HA 0.471 5.021 4.550 -0.000 0.000 0.347 543 Y C -1.692 174.194 175.900 -0.023 0.000 1.019 543 Y CA -2.239 55.874 58.100 0.022 0.000 1.032 543 Y CB 0.920 39.406 38.460 0.043 0.000 1.284 543 Y HN 0.508 nan 8.280 nan 0.000 0.466 544 P HA 0.061 nan 4.420 nan 0.000 0.272 544 P C -1.158 176.069 177.300 -0.122 0.000 1.240 544 P CA -0.621 62.542 63.100 0.106 0.000 0.791 544 P CB 0.933 32.649 31.700 0.026 0.000 0.978 545 Q N 1.316 120.990 119.800 -0.211 0.000 2.332 545 Q HA 0.206 4.546 4.340 -0.000 0.000 0.263 545 Q C -2.024 173.688 176.000 -0.481 0.000 0.979 545 Q CA -1.505 53.905 55.803 -0.655 0.000 0.885 545 Q CB 0.185 28.385 28.738 -0.896 0.000 1.218 545 Q HN 0.279 nan 8.270 nan 0.000 0.405 546 P HA -0.006 nan 4.420 nan 0.000 0.269 546 P C -0.547 176.611 177.300 -0.238 0.000 1.209 546 P CA 0.111 63.001 63.100 -0.350 0.000 0.776 546 P CB 0.681 32.152 31.700 -0.381 0.000 0.876 547 E N 0.195 120.315 120.200 -0.132 0.000 2.152 547 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 547 E C 0.250 176.811 176.600 -0.064 0.000 0.983 547 E CA 0.913 57.257 56.400 -0.093 0.000 0.818 547 E CB 0.080 29.747 29.700 -0.055 0.000 0.758 547 E HN 0.417 nan 8.360 nan 0.000 0.467 548 D N -0.046 120.335 120.400 -0.032 0.000 2.446 548 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 548 D C 0.702 177.028 176.300 0.044 0.000 1.137 548 D CA -0.187 53.815 54.000 0.003 0.000 0.890 548 D CB 0.772 41.583 40.800 0.018 0.000 1.071 548 D HN -0.030 nan 8.370 nan 0.000 0.528 549 L N 2.038 123.279 121.223 0.029 0.000 2.042 549 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 549 L C 2.262 179.209 176.870 0.128 0.000 1.076 549 L CA 1.111 56.007 54.840 0.092 0.000 0.749 549 L CB -0.105 41.995 42.059 0.068 0.000 0.893 549 L HN 0.504 nan 8.230 nan 0.000 0.432 550 E N 0.262 120.504 120.200 0.070 0.000 2.051 550 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 550 E C 2.200 178.828 176.600 0.046 0.000 0.991 550 E CA 1.294 57.724 56.400 0.049 0.000 0.799 550 E CB 0.018 29.733 29.700 0.025 0.000 0.748 550 E HN 0.475 nan 8.360 nan 0.000 0.449 551 A N 0.588 123.440 122.820 0.055 0.000 1.933 551 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 551 A C 1.963 179.584 177.584 0.061 0.000 1.175 551 A CA 1.235 53.298 52.037 0.043 0.000 0.628 551 A CB -0.818 18.209 19.000 0.044 0.000 0.814 551 A HN 0.492 nan 8.150 nan 0.000 0.444 552 F N 0.899 120.839 119.950 -0.016 0.000 2.075 552 F HA -0.158 4.369 4.527 0.000 0.000 0.297 552 F C 1.981 177.778 175.800 -0.005 0.000 1.113 552 F CA 1.800 59.793 58.000 -0.012 0.000 1.218 552 F CB -0.318 38.673 39.000 -0.015 0.000 0.984 552 F HN 0.182 nan 8.300 nan 0.000 0.472 553 I N 0.101 120.634 120.570 -0.063 0.000 2.226 553 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 553 I C 2.540 178.551 176.117 -0.176 0.000 1.100 553 I CA 1.373 62.577 61.300 -0.159 0.000 1.374 553 I CB -0.586 37.423 38.000 0.015 0.000 1.057 553 I HN 0.108 nan 8.210 nan 0.000 0.413 554 R N 0.811 121.249 120.500 -0.104 0.000 2.091 554 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 554 R C 2.512 178.737 176.300 -0.125 0.000 1.136 554 R CA 1.915 57.961 56.100 -0.089 0.000 0.959 554 R CB -0.427 29.841 30.300 -0.053 0.000 0.856 554 R HN 0.471 nan 8.270 nan 0.000 0.437 555 S N -0.226 115.370 115.700 -0.174 0.000 2.474 555 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 555 S C 1.741 176.209 174.600 -0.221 0.000 0.997 555 S CA 0.821 58.913 58.200 -0.179 0.000 0.949 555 S CB 0.195 63.290 63.200 -0.175 0.000 0.766 555 S HN 0.162 nan 8.310 nan 0.000 0.517 556 Q N 0.701 120.322 119.800 -0.298 0.000 2.384 556 Q HA 0.404 4.744 4.340 -0.000 0.000 0.207 556 Q C 0.153 176.086 176.000 -0.111 0.000 0.904 556 Q CA -0.048 55.606 55.803 -0.249 0.000 0.933 556 Q CB 0.294 28.801 28.738 -0.384 0.000 1.077 556 Q HN 0.462 nan 8.270 nan 0.000 0.522 557 V N 1.466 121.326 119.914 -0.091 0.000 2.999 557 V HA -0.113 4.007 4.120 -0.000 0.000 0.307 557 V C 0.262 176.377 176.094 0.035 0.000 1.084 557 V CA -0.323 61.962 62.300 -0.025 0.000 1.155 557 V CB 0.034 31.835 31.823 -0.036 0.000 0.975 557 V HN 0.240 nan 8.190 nan 0.000 0.490 558 Y N 3.035 123.288 120.300 -0.078 0.000 2.497 558 Y HA 0.232 4.782 4.550 -0.000 0.000 0.334 558 Y C 0.662 176.521 175.900 -0.069 0.000 1.199 558 Y CA 0.452 58.508 58.100 -0.074 0.000 1.425 558 Y CB 0.814 39.209 38.460 -0.109 0.000 1.291 558 Y HN 0.616 nan 8.280 nan 0.000 0.562 559 S N 3.555 118.908 115.700 -0.579 0.000 2.454 559 S HA 0.190 4.660 4.470 -0.000 0.000 0.306 559 S C 0.743 174.849 174.600 -0.823 0.000 1.100 559 S CA -0.371 57.519 58.200 -0.517 0.000 1.087 559 S CB 1.365 64.386 63.200 -0.299 0.000 1.019 559 S HN 0.908 nan 8.310 nan 0.000 0.480 560 T N 3.022 117.275 114.554 -0.501 0.000 3.055 560 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 560 T C 0.059 174.542 174.700 -0.363 0.000 1.111 560 T CA 0.630 62.499 62.100 -0.386 0.000 1.118 560 T CB -0.389 68.364 68.868 -0.192 0.000 0.909 560 T HN 0.612 nan 8.240 nan 0.000 0.501 561 D N 0.604 120.816 120.400 -0.313 0.000 2.372 561 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 561 D C -0.183 176.014 176.300 -0.172 0.000 1.121 561 D CA -0.012 53.833 54.000 -0.259 0.000 0.898 561 D CB 0.431 41.137 40.800 -0.156 0.000 1.202 561 D HN 0.411 nan 8.370 nan 0.000 0.428 562 Y N 0.753 121.016 120.300 -0.062 0.000 2.379 562 Y HA 0.056 4.606 4.550 -0.000 0.000 0.337 562 Y C 1.516 177.400 175.900 -0.026 0.000 1.238 562 Y CA -0.517 57.569 58.100 -0.023 0.000 1.405 562 Y CB 0.751 39.211 38.460 -0.000 0.000 1.310 562 Y HN 0.106 nan 8.280 nan 0.000 0.569 563 N N 0.503 119.295 118.700 0.154 0.000 2.458 563 N HA 0.174 4.914 4.740 -0.000 0.000 0.271 563 N C -1.229 174.266 175.510 -0.024 0.000 1.210 563 N CA -0.427 52.584 53.050 -0.065 0.000 0.978 563 N CB 1.518 39.813 38.487 -0.319 0.000 1.206 563 N HN 0.518 nan 8.380 nan 0.000 0.536 564 C N 1.573 120.817 119.300 -0.094 0.000 2.285 564 C HA 0.429 4.889 4.460 -0.000 0.000 0.335 564 C C 0.706 175.659 174.990 -0.061 0.000 1.267 564 C CA -0.598 58.440 59.018 0.033 0.000 1.762 564 C CB -1.955 25.800 27.740 0.026 0.000 2.365 564 C HN 0.609 nan 8.230 nan 0.000 0.527 565 F N 4.344 124.338 119.950 0.073 0.000 2.692 565 F HA 0.202 4.729 4.527 0.000 0.000 0.303 565 F C 1.049 176.867 175.800 0.030 0.000 1.114 565 F CA -0.004 58.033 58.000 0.063 0.000 1.361 565 F CB -0.352 38.710 39.000 0.103 0.000 1.063 565 F HN 0.346 nan 8.300 nan 0.000 0.550 566 V N 1.155 121.160 119.914 0.151 0.000 2.637 566 V HA 0.374 4.494 4.120 -0.000 0.000 0.296 566 V C 0.815 176.941 176.094 0.055 0.000 1.046 566 V CA -1.250 61.101 62.300 0.085 0.000 1.066 566 V CB 0.506 32.363 31.823 0.057 0.000 0.968 566 V HN 0.245 nan 8.190 nan 0.000 0.483 567 A N 3.227 126.072 122.820 0.041 0.000 2.531 567 A HA 0.113 4.433 4.320 -0.000 0.000 0.236 567 A C 0.520 178.128 177.584 0.040 0.000 1.062 567 A CA -0.134 51.921 52.037 0.030 0.000 0.760 567 A CB -0.083 18.922 19.000 0.009 0.000 0.995 567 A HN 0.898 nan 8.150 nan 0.000 0.501 568 D N 1.813 122.248 120.400 0.059 0.000 2.441 568 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 568 D C -0.004 176.384 176.300 0.146 0.000 1.257 568 D CA 0.636 54.705 54.000 0.115 0.000 1.027 568 D CB -0.092 40.795 40.800 0.146 0.000 1.084 568 D HN 0.343 nan 8.370 nan 0.000 0.514 569 S N 3.431 119.194 115.700 0.104 0.000 2.541 569 S HA 0.674 5.144 4.470 -0.000 0.000 0.283 569 S C -1.008 173.693 174.600 0.169 0.000 1.196 569 S CA -0.570 57.651 58.200 0.035 0.000 1.062 569 S CB 0.283 63.477 63.200 -0.010 0.000 1.009 569 S HN 0.420 nan 8.310 nan 0.000 0.502 570 Y N -0.202 120.098 120.300 0.001 0.000 2.702 570 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 570 Y C -0.591 175.324 175.900 0.025 0.000 1.203 570 Y CA -1.106 57.012 58.100 0.030 0.000 1.072 570 Y CB 0.459 38.959 38.460 0.066 0.000 1.327 570 Y HN 0.584 nan 8.280 nan 0.000 0.456 571 T N -2.086 112.611 114.554 0.238 0.000 2.950 571 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 571 T C -1.139 173.809 174.700 0.414 0.000 1.035 571 T CA -0.457 61.729 62.100 0.144 0.000 1.028 571 T CB 1.635 70.559 68.868 0.094 0.000 1.109 571 T HN 0.656 nan 8.240 nan 0.000 0.514 572 W N 0.486 121.824 121.300 0.063 0.000 2.594 572 W HA 0.621 5.282 4.660 0.000 0.000 0.365 572 W C -2.190 174.356 176.519 0.044 0.000 1.196 572 W CA -2.102 55.288 57.345 0.074 0.000 1.258 572 W CB -0.850 28.637 29.460 0.045 0.000 1.405 572 W HN 0.577 nan 8.180 nan 0.000 0.640 573 P HA -0.036 nan 4.420 nan 0.000 0.272 573 P C 0.754 178.148 177.300 0.156 0.000 1.248 573 P CA 0.236 63.428 63.100 0.153 0.000 0.799 573 P CB 0.589 32.344 31.700 0.093 0.000 0.997 574 E N -0.215 120.045 120.200 0.099 0.000 2.299 574 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 574 E C 1.570 178.217 176.600 0.078 0.000 0.998 574 E CA 0.481 56.929 56.400 0.081 0.000 0.851 574 E CB -0.361 29.369 29.700 0.051 0.000 0.795 574 E HN 0.470 nan 8.360 nan 0.000 0.492 575 E N 1.606 121.852 120.200 0.076 0.000 2.152 575 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 575 E C 0.737 177.393 176.600 0.094 0.000 0.983 575 E CA 0.708 57.148 56.400 0.066 0.000 0.818 575 E CB 0.055 29.784 29.700 0.048 0.000 0.758 575 E HN 0.319 nan 8.360 nan 0.000 0.467 579 V N 3.954 123.870 119.914 0.002 0.000 2.432 579 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 579 V C 0.380 176.475 176.094 0.003 0.000 1.043 579 V CA -0.461 61.836 62.300 -0.004 0.000 0.925 579 V CB 1.184 32.998 31.823 -0.016 0.000 0.985 579 V HN 0.742 nan 8.190 nan 0.000 0.466 580 K N 0.000 120.403 120.400 0.006 0.000 2.780 580 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 580 K CA 0.000 56.291 56.287 0.007 0.000 0.838 580 K CB 0.000 32.507 32.500 0.011 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543