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_N 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 0.000 176.588 176.600 -0.021 0.000 0.988 23 K CA 0.000 56.289 56.287 0.003 0.000 0.838 23 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 24 K N 1.183 121.553 120.400 -0.049 0.000 2.502 24 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 24 K C 0.209 176.722 176.600 -0.145 0.000 1.043 24 K CA 0.567 56.806 56.287 -0.080 0.000 0.999 24 K CB 0.774 33.248 32.500 -0.044 0.000 1.343 24 K HN 0.840 nan 8.250 nan 0.000 0.513 25 G N -0.242 108.479 108.800 -0.131 0.000 2.782 25 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 25 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 25 G C 0.526 175.318 174.900 -0.179 0.000 1.372 25 G CA 0.377 45.411 45.100 -0.110 0.000 0.862 25 G HN 0.757 nan 8.290 nan 0.000 0.547 26 Y N -1.351 118.902 120.300 -0.080 0.000 2.446 26 Y HA 0.026 4.576 4.550 -0.000 0.000 0.287 26 Y C 2.218 178.083 175.900 -0.059 0.000 1.159 26 Y CA 1.808 59.863 58.100 -0.076 0.000 1.297 26 Y CB -0.384 38.041 38.460 -0.059 0.000 0.974 26 Y HN 0.632 nan 8.280 nan 0.000 0.557 27 E N 0.940 120.661 120.200 -0.799 0.000 2.204 27 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 27 E C 1.979 178.443 176.600 -0.228 0.000 0.989 27 E CA 1.200 57.275 56.400 -0.543 0.000 0.824 27 E CB -0.223 29.160 29.700 -0.528 0.000 0.756 27 E HN 0.432 nan 8.360 nan 0.000 0.477 28 V N 0.491 120.288 119.914 -0.195 0.000 2.358 28 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 28 V C 2.267 178.331 176.094 -0.050 0.000 1.047 28 V CA 1.478 63.710 62.300 -0.113 0.000 1.035 28 V CB -0.472 31.238 31.823 -0.188 0.000 0.658 28 V HN 0.326 nan 8.190 nan 0.000 0.452 29 L N -0.387 120.805 121.223 -0.052 0.000 2.131 29 L HA -0.152 4.187 4.340 -0.000 0.000 0.210 29 L C 2.516 179.399 176.870 0.020 0.000 1.092 29 L CA 1.540 56.391 54.840 0.018 0.000 0.759 29 L CB -0.547 41.524 42.059 0.021 0.000 0.903 29 L HN 0.263 nan 8.230 nan 0.000 0.435 30 R N -0.698 119.803 120.500 0.002 0.000 2.310 30 R HA 0.007 4.347 4.340 -0.000 0.000 0.202 30 R C 0.006 176.303 176.300 -0.005 0.000 0.933 30 R CA 0.003 56.105 56.100 0.003 0.000 1.054 30 R CB -0.033 30.274 30.300 0.013 0.000 0.985 30 R HN 0.083 nan 8.270 nan 0.000 0.489 31 D N 1.139 121.540 120.400 0.002 0.000 2.467 31 D HA 0.101 4.740 4.640 -0.000 0.000 0.220 31 D C -1.474 174.859 176.300 0.055 0.000 1.103 31 D CA -2.642 51.373 54.000 0.024 0.000 0.886 31 D CB 1.418 42.240 40.800 0.036 0.000 1.025 31 D HN -0.098 nan 8.370 nan 0.000 0.514 32 P HA -0.229 nan 4.420 nan 0.000 0.218 32 P C 1.247 178.611 177.300 0.107 0.000 1.146 32 P CA 1.104 64.239 63.100 0.057 0.000 0.813 32 P CB 0.115 31.830 31.700 0.025 0.000 0.778 33 H N -0.017 119.068 119.070 0.026 0.000 2.495 33 H HA 0.060 4.616 4.556 -0.000 0.000 0.287 33 H C 1.731 177.105 175.328 0.077 0.000 1.033 33 H CA 0.908 56.960 56.048 0.007 0.000 1.307 33 H CB 0.082 29.757 29.762 -0.145 0.000 1.401 33 H HN 0.159 nan 8.280 nan 0.000 0.555 34 L N -0.320 120.977 121.223 0.123 0.000 2.467 34 L HA 0.074 4.414 4.340 -0.000 0.000 0.213 34 L C 1.134 178.016 176.870 0.019 0.000 1.053 34 L CA -0.061 54.877 54.840 0.162 0.000 0.847 34 L CB -0.107 42.078 42.059 0.211 0.000 1.075 34 L HN 0.107 nan 8.230 nan 0.000 0.479 35 N N 2.086 120.800 118.700 0.023 0.000 2.365 35 N HA -0.142 4.598 4.740 -0.000 0.000 0.265 35 N C 0.545 175.930 175.510 -0.208 0.000 1.288 35 N CA 0.336 53.384 53.050 -0.003 0.000 0.869 35 N CB 0.570 39.079 38.487 0.037 0.000 1.071 35 N HN 0.161 nan 8.380 nan 0.000 0.480 36 K N 3.163 123.177 120.400 -0.644 0.000 2.374 36 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 36 K C 0.667 176.900 176.600 -0.612 0.000 1.040 36 K CA 0.381 56.042 56.287 -1.045 0.000 1.085 36 K CB 0.054 31.377 32.500 -1.963 0.000 0.873 36 K HN 0.863 nan 8.250 nan 0.000 0.539 40 F N 2.704 122.621 119.950 -0.056 0.000 2.541 40 F HA 0.290 4.817 4.527 -0.000 0.000 0.378 40 F C 1.344 177.209 175.800 0.109 0.000 1.068 40 F CA 0.784 58.769 58.000 -0.025 0.000 1.199 40 F CB 0.802 39.767 39.000 -0.059 0.000 1.091 40 F HN 0.064 nan 8.300 nan 0.000 0.555 41 T N 4.800 119.497 114.554 0.238 0.000 2.855 41 T HA -0.069 4.281 4.350 -0.000 0.000 0.322 41 T C 1.233 175.915 174.700 -0.030 0.000 1.088 41 T CA -0.437 61.683 62.100 0.034 0.000 1.104 41 T CB 0.673 69.541 68.868 0.001 0.000 0.996 41 T HN 0.537 nan 8.240 nan 0.000 0.549 42 L N 2.304 123.298 121.223 -0.382 0.000 2.012 42 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 42 L C 2.474 179.234 176.870 -0.183 0.000 1.073 42 L CA 1.979 56.630 54.840 -0.315 0.000 0.748 42 L CB -0.694 41.046 42.059 -0.531 0.000 0.891 42 L HN 0.839 nan 8.230 nan 0.000 0.431 43 E N -0.642 119.464 120.200 -0.156 0.000 2.085 43 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 43 E C 1.989 178.570 176.600 -0.031 0.000 0.994 43 E CA 1.679 58.026 56.400 -0.088 0.000 0.801 43 E CB -0.097 29.565 29.700 -0.062 0.000 0.743 43 E HN 0.671 nan 8.360 nan 0.000 0.453 44 E N 0.021 120.235 120.200 0.024 0.000 2.077 44 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 44 E C 2.298 178.871 176.600 -0.045 0.000 0.989 44 E CA 0.921 57.368 56.400 0.079 0.000 0.800 44 E CB -0.078 29.782 29.700 0.267 0.000 0.746 44 E HN 0.223 nan 8.360 nan 0.000 0.452 45 R N 0.779 121.245 120.500 -0.057 0.000 2.096 45 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 45 R C 2.407 178.679 176.300 -0.046 0.000 1.127 45 R CA 1.377 57.417 56.100 -0.099 0.000 0.968 45 R CB -0.215 30.119 30.300 0.056 0.000 0.861 45 R HN 0.285 nan 8.270 nan 0.000 0.440 46 Q N 0.314 120.084 119.800 -0.051 0.000 2.119 46 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 46 Q C 2.077 178.063 176.000 -0.023 0.000 0.972 46 Q CA 1.163 56.947 55.803 -0.031 0.000 0.847 46 Q CB 0.056 28.746 28.738 -0.081 0.000 0.903 46 Q HN 0.475 nan 8.270 nan 0.000 0.433 47 Q N -0.055 119.728 119.800 -0.029 0.000 2.187 47 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 47 Q C 1.621 177.604 176.000 -0.027 0.000 0.957 47 Q CA 0.585 56.378 55.803 -0.016 0.000 0.857 47 Q CB 0.191 28.932 28.738 0.006 0.000 0.929 47 Q HN 0.220 nan 8.270 nan 0.000 0.453 48 L N 0.978 122.161 121.223 -0.067 0.000 2.552 48 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 48 L C 0.025 176.831 176.870 -0.107 0.000 1.146 48 L CA 0.694 55.464 54.840 -0.117 0.000 0.858 48 L CB -0.201 41.692 42.059 -0.278 0.000 0.969 48 L HN 0.232 nan 8.230 nan 0.000 0.451 49 N N 0.255 118.917 118.700 -0.063 0.000 2.756 49 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 49 N C 0.645 176.132 175.510 -0.038 0.000 1.062 49 N CA 1.184 54.217 53.050 -0.028 0.000 0.696 49 N CB -1.132 37.347 38.487 -0.014 0.000 0.946 49 N HN 0.573 nan 8.380 nan 0.000 0.548 50 I N -4.403 116.129 120.570 -0.064 0.000 4.442 50 I HA 0.158 4.328 4.170 -0.000 0.000 0.331 50 I C 0.612 176.723 176.117 -0.010 0.000 1.364 50 I CA -0.398 60.856 61.300 -0.077 0.000 1.207 50 I CB 0.111 37.981 38.000 -0.216 0.000 1.298 50 I HN -0.005 nan 8.210 nan 0.000 0.463 51 H N 2.957 121.990 119.070 -0.063 0.000 3.091 51 H HA 0.431 4.987 4.556 -0.000 0.000 0.289 51 H C 1.107 176.426 175.328 -0.014 0.000 0.995 51 H CA 1.217 57.255 56.048 -0.017 0.000 1.461 51 H CB 0.412 30.177 29.762 0.005 0.000 1.510 51 H HN 0.573 nan 8.280 nan 0.000 0.546 52 G N 3.577 112.189 108.800 -0.313 0.000 2.316 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.203 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.203 52 G C 1.098 175.913 174.900 -0.141 0.000 0.999 52 G CA 0.161 45.083 45.100 -0.298 0.000 0.649 52 G HN 0.593 nan 8.290 nan 0.000 0.489 53 L N 0.565 121.735 121.223 -0.088 0.000 2.418 53 L HA 0.434 4.774 4.340 -0.000 0.000 0.218 53 L C 1.138 177.982 176.870 -0.044 0.000 1.125 53 L CA 0.546 55.352 54.840 -0.057 0.000 0.835 53 L CB -0.053 41.985 42.059 -0.035 0.000 0.953 53 L HN 0.192 nan 8.230 nan 0.000 0.454 54 L N -0.462 120.738 121.223 -0.040 0.000 2.319 54 L HA 0.464 4.804 4.340 -0.000 0.000 0.267 54 L C -2.029 174.802 176.870 -0.065 0.000 1.011 54 L CA -2.006 52.816 54.840 -0.031 0.000 0.818 54 L CB 1.608 43.672 42.059 0.009 0.000 1.316 54 L HN -0.195 nan 8.230 nan 0.000 0.432 55 P HA 0.139 nan 4.420 nan 0.000 0.272 55 P C -2.414 174.772 177.300 -0.190 0.000 1.240 55 P CA -1.218 61.816 63.100 -0.109 0.000 0.791 55 P CB -0.204 31.441 31.700 -0.093 0.000 0.978 56 P HA 0.049 nan 4.420 nan 0.000 0.261 56 P C -0.260 176.737 177.300 -0.505 0.000 1.650 56 P CA 0.040 62.973 63.100 -0.278 0.000 0.846 56 P CB -0.738 30.903 31.700 -0.099 0.000 1.758 57 C N -1.034 117.867 119.300 -0.665 0.000 2.698 57 C HA 0.781 5.241 4.460 -0.000 0.000 0.309 57 C C -0.922 173.625 174.990 -0.739 0.000 1.186 57 C CA -1.272 57.387 59.018 -0.598 0.000 1.474 57 C CB 0.437 28.043 27.740 -0.223 0.000 2.020 57 C HN 0.087 nan 8.230 nan 0.000 0.474 58 F N 3.904 123.876 119.950 0.036 0.000 2.482 58 F HA 0.831 5.358 4.527 -0.000 0.000 0.331 58 F C -0.023 175.794 175.800 0.030 0.000 1.115 58 F CA -0.824 57.198 58.000 0.036 0.000 0.955 58 F CB 1.623 40.643 39.000 0.034 0.000 1.136 58 F HN 0.749 nan 8.300 nan 0.000 0.452 59 L N 0.248 121.575 121.223 0.173 0.000 2.403 59 L HA 1.067 5.407 4.340 -0.000 0.000 0.253 59 L C -0.250 176.693 176.870 0.120 0.000 1.045 59 L CA -1.052 53.860 54.840 0.120 0.000 0.845 59 L CB 0.999 43.104 42.059 0.078 0.000 1.447 59 L HN 0.618 nan 8.230 nan 0.000 0.411 60 G N -0.974 107.889 108.800 0.105 0.000 2.511 60 G HA2 0.415 4.375 3.960 -0.000 0.000 0.316 60 G HA3 0.415 4.375 3.960 -0.000 0.000 0.316 60 G C -0.067 174.912 174.900 0.131 0.000 1.210 60 G CA -0.488 44.684 45.100 0.120 0.000 0.969 60 G HN 0.745 nan 8.290 nan 0.000 0.492 61 Q N -0.656 119.220 119.800 0.127 0.000 2.135 61 Q HA -0.147 4.192 4.340 -0.000 0.000 0.204 61 Q C 1.828 177.856 176.000 0.046 0.000 0.981 61 Q CA 1.685 57.527 55.803 0.066 0.000 0.856 61 Q CB -0.011 28.671 28.738 -0.095 0.000 0.902 61 Q HN 0.564 nan 8.270 nan 0.000 0.425 62 D N 0.537 120.959 120.400 0.038 0.000 2.104 62 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 62 D C 1.823 178.174 176.300 0.086 0.000 0.994 62 D CA 1.418 55.446 54.000 0.046 0.000 0.830 62 D CB -0.235 40.583 40.800 0.029 0.000 0.959 62 D HN 0.254 nan 8.370 nan 0.000 0.452 63 A N 0.916 123.781 122.820 0.076 0.000 1.883 63 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 63 A C 2.192 179.865 177.584 0.149 0.000 1.186 63 A CA 1.788 53.881 52.037 0.093 0.000 0.624 63 A CB -0.787 18.250 19.000 0.061 0.000 0.822 63 A HN 0.216 nan 8.150 nan 0.000 0.444 64 Q N -0.745 119.125 119.800 0.117 0.000 2.084 64 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 64 Q C 2.116 178.170 176.000 0.089 0.000 0.978 64 Q CA 1.713 57.579 55.803 0.106 0.000 0.844 64 Q CB -0.283 28.523 28.738 0.113 0.000 0.898 64 Q HN 0.489 nan 8.270 nan 0.000 0.426 65 V N 0.024 119.985 119.914 0.078 0.000 2.407 65 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 65 V C 1.811 177.948 176.094 0.071 0.000 1.055 65 V CA 1.793 64.119 62.300 0.043 0.000 1.049 65 V CB -0.638 31.202 31.823 0.028 0.000 0.662 65 V HN 0.438 nan 8.190 nan 0.000 0.455 66 Y N 1.969 122.277 120.300 0.013 0.000 2.128 66 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 66 Y C 2.884 178.800 175.900 0.027 0.000 1.154 66 Y CA 2.126 60.239 58.100 0.021 0.000 1.149 66 Y CB -0.473 37.999 38.460 0.020 0.000 0.976 66 Y HN 0.349 nan 8.280 nan 0.000 0.505 67 S N 0.170 115.906 115.700 0.061 0.000 2.399 67 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 67 S C 1.950 176.511 174.600 -0.065 0.000 1.022 67 S CA 1.391 59.573 58.200 -0.029 0.000 0.983 67 S CB -0.807 62.439 63.200 0.076 0.000 0.803 67 S HN 0.461 nan 8.310 nan 0.000 0.480 68 I N 1.776 122.328 120.570 -0.030 0.000 2.179 68 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 68 I C 2.540 178.655 176.117 -0.005 0.000 1.088 68 I CA 1.058 62.347 61.300 -0.019 0.000 1.357 68 I CB -1.352 36.624 38.000 -0.040 0.000 1.051 68 I HN 0.354 nan 8.210 nan 0.000 0.409 69 L N 0.462 121.655 121.223 -0.050 0.000 2.042 69 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 69 L C 2.658 179.510 176.870 -0.029 0.000 1.076 69 L CA 1.309 56.136 54.840 -0.022 0.000 0.749 69 L CB -0.537 41.481 42.059 -0.069 0.000 0.893 69 L HN 0.198 nan 8.230 nan 0.000 0.432 70 K N -0.291 120.001 120.400 -0.180 0.000 2.097 70 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 70 K C 1.770 178.352 176.600 -0.029 0.000 1.049 70 K CA 1.032 57.225 56.287 -0.156 0.000 0.933 70 K CB -0.585 31.761 32.500 -0.257 0.000 0.717 70 K HN 0.352 nan 8.250 nan 0.000 0.442 71 N N 0.265 118.962 118.700 -0.004 0.000 2.270 71 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 71 N C 1.643 177.198 175.510 0.075 0.000 1.016 71 N CA 0.569 53.632 53.050 0.022 0.000 0.870 71 N CB -0.122 38.370 38.487 0.008 0.000 0.979 71 N HN 0.161 nan 8.380 nan 0.000 0.431 72 F N 1.987 121.926 119.950 -0.019 0.000 2.149 72 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 72 F C 2.272 178.091 175.800 0.031 0.000 1.095 72 F CA 0.956 58.973 58.000 0.029 0.000 1.276 72 F CB 0.136 39.192 39.000 0.093 0.000 1.023 72 F HN -0.033 nan 8.300 nan 0.000 0.480 73 E N 0.527 120.947 120.200 0.367 0.000 2.049 73 E HA -0.315 4.035 4.350 -0.000 0.000 0.198 73 E C 2.099 178.765 176.600 0.109 0.000 1.007 73 E CA 1.973 58.510 56.400 0.228 0.000 0.809 73 E CB -0.310 29.454 29.700 0.106 0.000 0.749 73 E HN 0.505 nan 8.360 nan 0.000 0.450 74 R N 0.933 121.465 120.500 0.054 0.000 2.293 74 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 74 R C 0.686 176.978 176.300 -0.014 0.000 1.091 74 R CA 0.329 56.438 56.100 0.014 0.000 1.004 74 R CB -0.536 29.765 30.300 0.002 0.000 0.865 74 R HN 0.063 nan 8.270 nan 0.000 0.469 75 L N 1.602 122.798 121.223 -0.046 0.000 2.453 75 L HA 0.134 4.474 4.340 -0.000 0.000 0.261 75 L C 0.815 177.642 176.870 -0.071 0.000 1.179 75 L CA -0.020 54.763 54.840 -0.095 0.000 0.813 75 L CB 1.276 43.214 42.059 -0.203 0.000 1.110 75 L HN 0.244 nan 8.230 nan 0.000 0.466 76 T N -3.349 111.166 114.554 -0.066 0.000 3.288 76 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 76 T C 0.011 174.683 174.700 -0.046 0.000 1.008 76 T CA -0.322 61.753 62.100 -0.042 0.000 0.929 76 T CB 0.168 69.019 68.868 -0.028 0.000 1.152 76 T HN 0.489 nan 8.240 nan 0.000 0.517 77 S N -0.377 115.282 115.700 -0.068 0.000 2.543 77 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 77 S C -0.352 174.209 174.600 -0.066 0.000 1.148 77 S CA -0.558 57.608 58.200 -0.057 0.000 0.914 77 S CB 1.638 64.803 63.200 -0.058 0.000 1.096 77 S HN -0.008 nan 8.310 nan 0.000 0.471 78 D N 2.182 122.561 120.400 -0.035 0.000 2.144 78 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 78 D C 1.828 178.136 176.300 0.013 0.000 0.984 78 D CA 1.043 55.037 54.000 -0.010 0.000 0.834 78 D CB -0.070 40.739 40.800 0.015 0.000 0.955 78 D HN 0.465 nan 8.370 nan 0.000 0.465 79 L N 1.315 122.534 121.223 -0.006 0.000 2.083 79 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 79 L C 1.455 178.355 176.870 0.049 0.000 1.083 79 L CA 1.812 56.665 54.840 0.022 0.000 0.752 79 L CB -0.467 41.564 42.059 -0.047 0.000 0.899 79 L HN -0.121 nan 8.230 nan 0.000 0.433 80 D N -0.678 119.707 120.400 -0.026 0.000 2.149 80 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 80 D C 2.181 178.421 176.300 -0.101 0.000 0.972 80 D CA 0.973 54.937 54.000 -0.060 0.000 0.835 80 D CB 0.020 40.767 40.800 -0.089 0.000 0.966 80 D HN 0.448 nan 8.370 nan 0.000 0.476 81 R N 0.003 120.406 120.500 -0.161 0.000 2.096 81 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 81 R C 2.340 178.598 176.300 -0.071 0.000 1.127 81 R CA 0.789 56.700 56.100 -0.315 0.000 0.968 81 R CB -0.617 29.378 30.300 -0.509 0.000 0.861 81 R HN 0.283 nan 8.270 nan 0.000 0.440 82 Y N 2.029 122.292 120.300 -0.062 0.000 2.070 82 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 82 Y C 2.095 177.984 175.900 -0.018 0.000 1.148 82 Y CA 1.462 59.568 58.100 0.011 0.000 1.125 82 Y CB -0.414 38.060 38.460 0.023 0.000 0.975 82 Y HN -0.129 nan 8.280 nan 0.000 0.492 83 I N -0.339 120.170 120.570 -0.102 0.000 2.264 83 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 83 I C 2.376 178.364 176.117 -0.215 0.000 1.111 83 I CA 1.356 62.529 61.300 -0.212 0.000 1.382 83 I CB -0.576 37.376 38.000 -0.081 0.000 1.060 83 I HN 0.341 nan 8.210 nan 0.000 0.418 84 L N 0.675 121.807 121.223 -0.151 0.000 1.989 84 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 84 L C 1.355 178.157 176.870 -0.114 0.000 1.071 84 L CA 1.728 56.496 54.840 -0.120 0.000 0.749 84 L CB -0.356 41.639 42.059 -0.107 0.000 0.890 84 L HN 0.022 nan 8.230 nan 0.000 0.431 88 L N 2.246 123.370 121.223 -0.165 0.000 2.056 88 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 88 L C 2.401 179.161 176.870 -0.184 0.000 1.078 88 L CA 1.990 56.775 54.840 -0.092 0.000 0.749 88 L CB -0.331 41.742 42.059 0.024 0.000 0.901 88 L HN 0.436 nan 8.230 nan 0.000 0.433 89 Q N -0.482 119.024 119.800 -0.490 0.000 2.181 89 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 89 Q C 1.036 176.809 176.000 -0.378 0.000 0.980 89 Q CA 1.776 57.083 55.803 -0.827 0.000 0.862 89 Q CB 0.097 27.959 28.738 -1.461 0.000 0.905 89 Q HN 0.525 nan 8.270 nan 0.000 0.429 90 D N -0.806 119.423 120.400 -0.285 0.000 2.349 90 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 90 D C 1.261 177.496 176.300 -0.108 0.000 1.029 90 D CA 0.359 54.254 54.000 -0.176 0.000 0.879 90 D CB 0.277 40.966 40.800 -0.184 0.000 0.906 90 D HN 0.233 nan 8.370 nan 0.000 0.528 91 R N -0.158 120.287 120.500 -0.092 0.000 2.302 91 R HA 0.158 4.497 4.340 -0.000 0.000 0.187 91 R C 0.049 176.347 176.300 -0.003 0.000 0.904 91 R CA 0.060 56.135 56.100 -0.042 0.000 1.105 91 R CB 0.764 31.039 30.300 -0.043 0.000 1.239 91 R HN -0.079 nan 8.270 nan 0.000 0.620 92 N N 1.009 119.719 118.700 0.016 0.000 2.581 92 N HA 0.003 4.743 4.740 -0.000 0.000 0.279 92 N C -0.041 175.546 175.510 0.129 0.000 1.124 92 N CA -0.130 52.965 53.050 0.076 0.000 0.833 92 N CB 1.481 40.022 38.487 0.090 0.000 1.338 92 N HN 0.128 nan 8.380 nan 0.000 0.533 93 E N 2.923 123.217 120.200 0.158 0.000 2.013 93 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 93 E C 1.013 177.848 176.600 0.391 0.000 1.018 93 E CA 1.431 57.993 56.400 0.271 0.000 0.834 93 E CB 0.221 30.083 29.700 0.270 0.000 0.770 93 E HN 0.503 nan 8.360 nan 0.000 0.459 94 K N 0.406 121.003 120.400 0.329 0.000 2.034 94 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 94 K C 2.300 178.969 176.600 0.114 0.000 1.051 94 K CA 1.140 57.564 56.287 0.229 0.000 0.931 94 K CB -0.900 31.637 32.500 0.062 0.000 0.715 94 K HN 0.230 nan 8.250 nan 0.000 0.446 95 L N 0.898 122.188 121.223 0.112 0.000 2.079 95 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 95 L C 2.257 179.139 176.870 0.021 0.000 1.081 95 L CA 1.424 56.292 54.840 0.046 0.000 0.752 95 L CB -0.720 41.408 42.059 0.116 0.000 0.896 95 L HN 0.131 nan 8.230 nan 0.000 0.433 96 F N -0.787 119.100 119.950 -0.104 0.000 2.134 96 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 96 F C 2.024 177.624 175.800 -0.333 0.000 1.097 96 F CA 1.743 59.584 58.000 -0.266 0.000 1.264 96 F CB -0.635 38.139 39.000 -0.377 0.000 1.001 96 F HN 0.158 nan 8.300 nan 0.000 0.479 97 Y N -0.161 120.064 120.300 -0.124 0.000 2.457 97 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 97 Y C 2.312 178.115 175.900 -0.162 0.000 1.125 97 Y CA 1.086 59.075 58.100 -0.185 0.000 1.254 97 Y CB -0.350 38.202 38.460 0.153 0.000 1.012 97 Y HN 0.003 nan 8.280 nan 0.000 0.555 98 K N 0.386 120.765 120.400 -0.036 0.000 2.057 98 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 98 K C 1.785 178.314 176.600 -0.118 0.000 1.050 98 K CA 1.262 57.503 56.287 -0.076 0.000 0.935 98 K CB -0.632 31.799 32.500 -0.113 0.000 0.715 98 K HN 0.110 nan 8.250 nan 0.000 0.439 99 V N 1.126 120.910 119.914 -0.216 0.000 2.307 99 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 99 V C 2.322 178.228 176.094 -0.313 0.000 1.045 99 V CA 1.676 63.791 62.300 -0.309 0.000 1.024 99 V CB -0.422 31.126 31.823 -0.457 0.000 0.651 99 V HN 0.260 nan 8.190 nan 0.000 0.449 100 L N 0.654 121.637 121.223 -0.399 0.000 1.970 100 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 100 L C 2.776 179.665 176.870 0.031 0.000 1.071 100 L CA 2.329 57.056 54.840 -0.188 0.000 0.751 100 L CB -1.283 40.570 42.059 -0.343 0.000 0.889 100 L HN 0.576 nan 8.230 nan 0.000 0.432 101 T N -3.542 111.005 114.554 -0.012 0.000 3.051 101 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 101 T C 1.937 176.653 174.700 0.026 0.000 1.127 101 T CA 0.971 63.082 62.100 0.018 0.000 1.107 101 T CB -0.369 68.509 68.868 0.016 0.000 0.898 101 T HN 0.455 nan 8.240 nan 0.000 0.517 102 S N 0.819 116.547 115.700 0.046 0.000 2.402 102 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 102 S C 0.854 175.491 174.600 0.061 0.000 1.021 102 S CA 0.941 59.174 58.200 0.054 0.000 0.974 102 S CB -0.196 63.048 63.200 0.072 0.000 0.800 102 S HN 0.501 nan 8.310 nan 0.000 0.484 103 D N -0.419 120.043 120.400 0.103 0.000 3.118 103 D HA 0.277 4.917 4.640 -0.000 0.000 0.259 103 D C 0.417 176.673 176.300 -0.073 0.000 1.292 103 D CA -0.308 53.664 54.000 -0.047 0.000 0.784 103 D CB -0.289 40.385 40.800 -0.210 0.000 1.413 103 D HN 0.263 nan 8.370 nan 0.000 0.583 104 I N 0.721 121.289 120.570 -0.003 0.000 2.185 104 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 104 I C 1.833 177.926 176.117 -0.040 0.000 1.088 104 I CA 1.532 62.834 61.300 0.004 0.000 1.347 104 I CB 0.378 38.369 38.000 -0.015 0.000 1.041 104 I HN 0.263 nan 8.210 nan 0.000 0.415 105 E N 0.008 120.164 120.200 -0.073 0.000 2.204 105 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 105 E C 2.243 178.766 176.600 -0.127 0.000 0.990 105 E CA 0.851 57.211 56.400 -0.066 0.000 0.821 105 E CB 0.000 29.676 29.700 -0.040 0.000 0.750 105 E HN 0.378 nan 8.360 nan 0.000 0.477 106 R N -0.858 119.468 120.500 -0.290 0.000 2.080 106 R HA 0.038 4.377 4.340 -0.000 0.000 0.222 106 R C 0.176 176.199 176.300 -0.462 0.000 1.107 106 R CA 0.361 56.156 56.100 -0.509 0.000 0.980 106 R CB 0.153 29.871 30.300 -0.969 0.000 0.879 106 R HN -0.013 nan 8.270 nan 0.000 0.439 110 I N -0.442 120.290 120.570 0.270 0.000 2.556 110 I HA 0.024 4.194 4.170 -0.000 0.000 0.251 110 I C 1.898 178.246 176.117 0.386 0.000 1.105 110 I CA 0.843 62.340 61.300 0.329 0.000 1.436 110 I CB -0.558 37.714 38.000 0.452 0.000 1.139 110 I HN -0.221 nan 8.210 nan 0.000 0.438 111 V N -0.128 120.020 119.914 0.390 0.000 2.788 111 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 111 V C 1.118 177.473 176.094 0.435 0.000 1.068 111 V CA 1.086 63.644 62.300 0.430 0.000 1.090 111 V CB -0.472 31.574 31.823 0.372 0.000 0.710 111 V HN 0.299 nan 8.190 nan 0.000 0.467 112 Y N -0.002 120.415 120.300 0.195 0.000 3.072 112 Y HA 0.421 4.970 4.550 -0.000 0.000 0.314 112 Y C 0.903 176.857 175.900 0.090 0.000 1.446 112 Y CA -1.224 56.963 58.100 0.144 0.000 1.055 112 Y CB 0.601 39.144 38.460 0.138 0.000 1.365 112 Y HN -0.078 nan 8.280 nan 0.000 0.657 113 T N 4.787 119.118 114.554 -0.372 0.000 2.940 113 T HA 0.109 4.459 4.350 -0.000 0.000 0.309 113 T C -2.016 172.644 174.700 -0.066 0.000 1.056 113 T CA -0.501 61.434 62.100 -0.274 0.000 1.137 113 T CB 0.596 69.246 68.868 -0.363 0.000 0.976 113 T HN 0.475 nan 8.240 nan 0.000 0.547 114 P HA 0.065 nan 4.420 nan 0.000 0.245 114 P C 1.346 178.602 177.300 -0.073 0.000 1.199 114 P CA 0.310 63.353 63.100 -0.095 0.000 0.807 114 P CB 0.095 31.741 31.700 -0.091 0.000 1.002 115 T N 0.902 115.438 114.554 -0.029 0.000 2.665 115 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 115 T C 1.849 176.466 174.700 -0.138 0.000 1.035 115 T CA 1.567 63.645 62.100 -0.036 0.000 1.151 115 T CB -1.143 67.762 68.868 0.061 0.000 0.862 115 T HN -0.091 nan 8.240 nan 0.000 0.438 116 V N 1.279 121.131 119.914 -0.104 0.000 2.688 116 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 116 V C 2.393 178.380 176.094 -0.179 0.000 1.084 116 V CA 2.177 64.379 62.300 -0.164 0.000 1.103 116 V CB -0.970 30.843 31.823 -0.016 0.000 0.688 116 V HN 0.609 nan 8.190 nan 0.000 0.480 117 G N -0.763 107.950 108.800 -0.144 0.000 2.403 117 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 117 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 117 G C 1.502 176.342 174.900 -0.099 0.000 1.154 117 G CA 0.771 45.801 45.100 -0.117 0.000 0.784 117 G HN 0.448 nan 8.290 nan 0.000 0.538 118 L N 0.970 122.140 121.223 -0.089 0.000 2.093 118 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 118 L C 2.975 179.831 176.870 -0.024 0.000 1.085 118 L CA 1.946 56.777 54.840 -0.016 0.000 0.755 118 L CB -0.812 41.246 42.059 -0.003 0.000 0.904 118 L HN 0.303 nan 8.230 nan 0.000 0.435 119 A N -0.693 121.998 122.820 -0.215 0.000 1.877 119 A HA -0.235 4.084 4.320 -0.000 0.000 0.216 119 A C 2.446 180.004 177.584 -0.044 0.000 1.186 119 A CA 1.704 53.561 52.037 -0.300 0.000 0.620 119 A CB -1.252 17.116 19.000 -1.052 0.000 0.822 119 A HN 0.589 nan 8.150 nan 0.000 0.443 120 C N -0.631 118.617 119.300 -0.087 0.000 2.413 120 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 120 C C 2.860 177.805 174.990 -0.075 0.000 1.248 120 C CA 1.294 60.263 59.018 -0.082 0.000 1.742 120 C CB -1.465 26.205 27.740 -0.117 0.000 2.017 120 C HN 0.664 nan 8.230 nan 0.000 0.481 121 Q N -0.936 118.796 119.800 -0.113 0.000 2.291 121 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 121 Q C 0.798 176.512 176.000 -0.476 0.000 0.976 121 Q CA 0.959 56.624 55.803 -0.230 0.000 0.875 121 Q CB -0.074 28.477 28.738 -0.312 0.000 0.927 121 Q HN 0.802 nan 8.270 nan 0.000 0.450 122 H N -1.950 117.034 119.070 -0.144 0.000 2.575 122 H HA 0.058 4.614 4.556 -0.000 0.000 0.256 122 H C 0.279 175.426 175.328 -0.302 0.000 1.162 122 H CA -0.335 55.602 56.048 -0.186 0.000 0.969 122 H CB 0.322 30.036 29.762 -0.080 0.000 1.796 122 H HN 0.221 nan 8.280 nan 0.000 0.607 123 Y N 2.024 121.925 120.300 -0.666 0.000 2.139 123 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 123 Y C 2.551 178.283 175.900 -0.280 0.000 1.179 123 Y CA 2.102 59.924 58.100 -0.463 0.000 1.161 123 Y CB -0.354 37.841 38.460 -0.442 0.000 0.970 123 Y HN 0.347 nan 8.280 nan 0.000 0.511 124 G N -0.355 108.177 108.800 -0.447 0.000 2.432 124 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 124 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 124 G C 1.678 176.602 174.900 0.040 0.000 1.135 124 G CA 0.858 45.976 45.100 0.030 0.000 0.767 124 G HN 0.395 nan 8.290 nan 0.000 0.550 125 L N 0.831 122.059 121.223 0.009 0.000 2.044 125 L HA 0.166 4.505 4.340 -0.000 0.000 0.205 125 L C 2.892 179.769 176.870 0.012 0.000 1.075 125 L CA 1.985 56.846 54.840 0.035 0.000 0.747 125 L CB -0.902 41.189 42.059 0.054 0.000 0.903 125 L HN 0.306 nan 8.230 nan 0.000 0.435 126 A N -1.215 121.596 122.820 -0.016 0.000 2.208 126 A HA -0.103 4.217 4.320 -0.000 0.000 0.209 126 A C 0.876 178.392 177.584 -0.113 0.000 1.161 126 A CA -0.371 51.649 52.037 -0.027 0.000 0.782 126 A CB -0.678 18.363 19.000 0.067 0.000 0.816 126 A HN 0.335 nan 8.150 nan 0.000 0.477 127 F N 1.074 120.867 119.950 -0.262 0.000 2.578 127 F HA 0.212 4.739 4.527 -0.000 0.000 0.381 127 F C 1.269 176.973 175.800 -0.160 0.000 1.069 127 F CA 0.276 58.108 58.000 -0.279 0.000 1.231 127 F CB 0.589 39.443 39.000 -0.243 0.000 1.086 127 F HN 0.058 nan 8.300 nan 0.000 0.564 128 R N 3.954 124.031 120.500 -0.705 0.000 3.255 128 R HA 0.299 4.639 4.340 -0.000 0.000 0.151 128 R C -0.155 175.847 176.300 -0.497 0.000 1.600 128 R CA -0.157 55.709 56.100 -0.390 0.000 1.255 128 R CB 0.089 30.210 30.300 -0.298 0.000 1.317 128 R HN 0.493 nan 8.270 nan 0.000 0.467 129 R N 2.275 122.420 120.500 -0.591 0.000 2.589 129 R HA 0.420 4.760 4.340 -0.000 0.000 0.293 129 R C -2.253 173.726 176.300 -0.535 0.000 0.963 129 R CA -1.718 54.147 56.100 -0.392 0.000 0.905 129 R CB 1.555 31.724 30.300 -0.217 0.000 1.144 129 R HN 0.153 nan 8.270 nan 0.000 0.459 130 P HA 0.153 nan 4.420 nan 0.000 0.274 130 P C -1.193 176.199 177.300 0.154 0.000 1.231 130 P CA -0.362 62.845 63.100 0.178 0.000 0.790 130 P CB 1.180 33.102 31.700 0.372 0.000 0.951 131 R N 0.685 121.377 120.500 0.319 0.000 2.604 131 R HA 0.580 4.920 4.340 -0.000 0.000 0.281 131 R C -0.418 176.109 176.300 0.379 0.000 1.020 131 R CA 0.118 56.386 56.100 0.280 0.000 0.899 131 R CB 1.164 31.553 30.300 0.148 0.000 1.205 131 R HN 0.852 nan 8.270 nan 0.000 0.450 132 G N 2.060 111.127 108.800 0.445 0.000 2.757 132 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.638 132 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.638 132 G C -1.522 173.546 174.900 0.280 0.000 1.344 132 G CA -0.462 44.781 45.100 0.238 0.000 0.855 132 G HN 0.553 nan 8.290 nan 0.000 0.537 133 L N -0.116 121.045 121.223 -0.104 0.000 2.296 133 L HA 0.649 4.989 4.340 -0.000 0.000 0.286 133 L C -0.531 176.264 176.870 -0.125 0.000 1.023 133 L CA -0.754 54.093 54.840 0.012 0.000 0.812 133 L CB 0.954 42.926 42.059 -0.145 0.000 1.223 133 L HN 0.428 nan 8.230 nan 0.000 0.421 134 F N 5.410 125.365 119.950 0.008 0.000 2.313 134 F HA 0.421 4.948 4.527 -0.000 0.000 0.369 134 F C 0.340 176.107 175.800 -0.055 0.000 1.109 134 F CA -0.340 57.637 58.000 -0.038 0.000 1.132 134 F CB 0.677 39.671 39.000 -0.011 0.000 1.291 134 F HN 0.198 nan 8.300 nan 0.000 0.496 135 I N 2.767 123.330 120.570 -0.013 0.000 2.359 135 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 135 I C 0.299 176.382 176.117 -0.057 0.000 0.987 135 I CA -0.228 61.049 61.300 -0.038 0.000 1.225 135 I CB 1.658 39.577 38.000 -0.135 0.000 1.366 135 I HN 0.430 nan 8.210 nan 0.000 0.466 136 T N 5.491 120.035 114.554 -0.016 0.000 2.945 136 T HA 0.233 4.583 4.350 -0.000 0.000 0.286 136 T C 0.937 175.578 174.700 -0.099 0.000 1.025 136 T CA -0.356 61.715 62.100 -0.048 0.000 1.039 136 T CB 1.862 70.746 68.868 0.026 0.000 1.068 136 T HN 0.468 nan 8.240 nan 0.000 0.497 137 I N 1.229 121.673 120.570 -0.211 0.000 2.756 137 I HA -0.090 4.080 4.170 -0.000 0.000 0.262 137 I C 1.588 177.591 176.117 -0.189 0.000 1.225 137 I CA 1.558 62.730 61.300 -0.213 0.000 1.472 137 I CB -0.271 37.594 38.000 -0.225 0.000 1.094 137 I HN 0.599 nan 8.210 nan 0.000 0.454 138 H N 0.058 119.174 119.070 0.077 0.000 2.548 138 H HA 0.162 4.718 4.556 -0.000 0.000 0.265 138 H C 0.292 175.664 175.328 0.072 0.000 0.969 138 H CA 0.843 56.933 56.048 0.070 0.000 1.155 138 H CB -0.458 29.345 29.762 0.068 0.000 1.394 138 H HN 0.542 nan 8.280 nan 0.000 0.570 139 D N 0.118 120.602 120.400 0.139 0.000 2.525 139 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 139 D C 0.370 176.776 176.300 0.176 0.000 1.202 139 D CA -0.407 53.690 54.000 0.161 0.000 0.828 139 D CB 0.335 41.209 40.800 0.124 0.000 1.008 139 D HN -0.030 nan 8.370 nan 0.000 0.493 140 R N 0.680 121.255 120.500 0.125 0.000 2.640 140 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 140 R C 1.247 177.584 176.300 0.061 0.000 1.024 140 R CA 0.968 57.112 56.100 0.074 0.000 1.085 140 R CB 0.339 30.671 30.300 0.053 0.000 0.963 140 R HN 0.416 nan 8.270 nan 0.000 0.426 141 G N 1.366 110.141 108.800 -0.041 0.000 2.176 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 141 G C 0.396 174.991 174.900 -0.508 0.000 0.979 141 G CA 0.160 45.119 45.100 -0.234 0.000 0.641 141 G HN 0.793 nan 8.290 nan 0.000 0.530 142 H N -0.991 118.092 119.070 0.022 0.000 3.230 142 H HA 0.288 4.844 4.556 -0.000 0.000 0.259 142 H C 2.387 177.728 175.328 0.021 0.000 1.195 142 H CA 0.124 56.185 56.048 0.022 0.000 1.112 142 H CB 0.298 30.077 29.762 0.029 0.000 1.638 142 H HN 0.412 nan 8.280 nan 0.000 0.624 143 I N 1.126 121.750 120.570 0.089 0.000 2.151 143 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 143 I C 2.762 178.901 176.117 0.037 0.000 1.080 143 I CA 1.418 62.760 61.300 0.070 0.000 1.339 143 I CB -0.218 37.821 38.000 0.066 0.000 1.039 143 I HN 0.156 nan 8.210 nan 0.000 0.409 144 A N 0.634 123.454 122.820 -0.001 0.000 1.917 144 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 144 A C 1.673 179.256 177.584 -0.001 0.000 1.182 144 A CA 2.133 54.149 52.037 -0.035 0.000 0.633 144 A CB -1.366 17.606 19.000 -0.046 0.000 0.819 144 A HN 0.565 nan 8.150 nan 0.000 0.448 148 Q N 0.647 120.515 119.800 0.114 0.000 2.167 148 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 148 Q C 1.905 177.992 176.000 0.144 0.000 0.970 148 Q CA 1.761 57.633 55.803 0.116 0.000 0.855 148 Q CB -0.031 28.750 28.738 0.071 0.000 0.911 148 Q HN 0.372 nan 8.270 nan 0.000 0.438 149 S N 0.061 115.854 115.700 0.155 0.000 2.440 149 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 149 S C 0.198 174.909 174.600 0.185 0.000 1.010 149 S CA 0.341 58.629 58.200 0.146 0.000 0.972 149 S CB -0.146 63.145 63.200 0.153 0.000 0.774 149 S HN 0.429 nan 8.310 nan 0.000 0.501 150 W N 4.212 125.550 121.300 0.063 0.000 2.304 150 W HA 0.115 4.775 4.660 -0.000 0.000 0.313 150 W C -1.869 174.675 176.519 0.040 0.000 1.323 150 W CA -2.240 55.142 57.345 0.061 0.000 1.223 150 W CB 0.792 30.307 29.460 0.091 0.000 1.237 150 W HN 0.129 nan 8.180 nan 0.000 0.535 151 P HA -0.234 nan 4.420 nan 0.000 0.215 151 P C 0.007 177.202 177.300 -0.175 0.000 1.163 151 P CA 1.696 64.614 63.100 -0.303 0.000 0.894 151 P CB 0.267 31.709 31.700 -0.429 0.000 0.791 152 E N -0.039 120.033 120.200 -0.213 0.000 2.360 152 E HA 0.130 4.480 4.350 -0.000 0.000 0.269 152 E C 1.204 177.896 176.600 0.154 0.000 1.022 152 E CA 0.182 56.544 56.400 -0.062 0.000 0.887 152 E CB 0.420 30.050 29.700 -0.116 0.000 0.990 152 E HN 0.155 nan 8.360 nan 0.000 0.426 153 S N 1.393 117.140 115.700 0.079 0.000 2.523 153 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 153 S C 0.332 175.026 174.600 0.157 0.000 0.996 153 S CA -0.463 57.844 58.200 0.179 0.000 0.921 153 S CB 0.524 63.792 63.200 0.114 0.000 0.829 153 S HN 0.223 nan 8.310 nan 0.000 0.495 154 V N 2.325 122.236 119.914 -0.004 0.000 2.305 154 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 154 V C -1.527 174.423 176.094 -0.240 0.000 1.020 154 V CA -0.959 61.301 62.300 -0.067 0.000 0.811 154 V CB 0.512 32.314 31.823 -0.035 0.000 1.031 154 V HN 0.348 nan 8.190 nan 0.000 0.439 155 I N 7.113 127.364 120.570 -0.532 0.000 2.412 155 I HA 0.597 4.767 4.170 -0.000 0.000 0.296 155 I C 0.970 176.880 176.117 -0.345 0.000 0.987 155 I CA 0.051 60.973 61.300 -0.629 0.000 1.180 155 I CB 2.132 39.343 38.000 -1.316 0.000 1.340 155 I HN 0.439 nan 8.210 nan 0.000 0.455 156 K N 3.973 124.258 120.400 -0.191 0.000 2.370 156 K HA 0.541 4.861 4.320 -0.000 0.000 0.194 156 K C -0.124 176.456 176.600 -0.034 0.000 1.070 156 K CA 0.241 56.486 56.287 -0.070 0.000 0.998 156 K CB 0.849 33.342 32.500 -0.012 0.000 0.911 156 K HN 0.597 nan 8.250 nan 0.000 0.533 157 A N 1.098 123.879 122.820 -0.065 0.000 2.515 157 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 157 A C -1.202 176.294 177.584 -0.147 0.000 1.059 157 A CA -0.646 51.383 52.037 -0.014 0.000 0.698 157 A CB 1.444 20.557 19.000 0.188 0.000 1.289 157 A HN 0.071 nan 8.150 nan 0.000 0.404 158 I N 1.225 121.705 120.570 -0.149 0.000 2.619 158 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 158 I C -1.131 174.835 176.117 -0.251 0.000 1.100 158 I CA -0.954 60.212 61.300 -0.223 0.000 1.043 158 I CB 2.350 40.243 38.000 -0.178 0.000 1.239 158 I HN 0.320 nan 8.210 nan 0.000 0.420 159 V N 6.712 126.442 119.914 -0.306 0.000 2.378 159 V HA 0.448 4.568 4.120 -0.000 0.000 0.288 159 V C -0.136 175.792 176.094 -0.277 0.000 1.016 159 V CA -0.542 61.576 62.300 -0.305 0.000 0.840 159 V CB 1.863 33.474 31.823 -0.354 0.000 0.994 159 V HN 0.412 nan 8.190 nan 0.000 0.431 160 V N 3.710 123.461 119.914 -0.272 0.000 2.815 160 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 160 V C 0.016 176.048 176.094 -0.103 0.000 1.064 160 V CA -0.395 61.753 62.300 -0.253 0.000 0.952 160 V CB 2.169 33.799 31.823 -0.322 0.000 1.020 160 V HN 0.874 nan 8.190 nan 0.000 0.439 161 T N 0.285 114.680 114.554 -0.265 0.000 2.853 161 T HA 0.386 4.736 4.350 -0.000 0.000 0.311 161 T C -0.945 173.308 174.700 -0.746 0.000 1.307 161 T CA -0.109 61.662 62.100 -0.549 0.000 1.019 161 T CB 1.962 70.605 68.868 -0.375 0.000 1.264 161 T HN 0.934 nan 8.240 nan 0.000 0.497 162 D N 0.449 120.208 120.400 -1.068 0.000 2.469 162 D HA 0.230 4.870 4.640 -0.000 0.000 0.215 162 D C 1.326 177.402 176.300 -0.374 0.000 1.154 162 D CA 0.656 54.305 54.000 -0.585 0.000 0.832 162 D CB -0.285 40.261 40.800 -0.424 0.000 1.008 162 D HN 1.213 nan 8.370 nan 0.000 0.506 163 G N 1.635 110.200 108.800 -0.392 0.000 2.258 163 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.274 163 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.274 163 G C 0.665 175.471 174.900 -0.157 0.000 1.021 163 G CA 0.811 45.774 45.100 -0.228 0.000 0.798 163 G HN 0.519 nan 8.290 nan 0.000 0.507 164 E N -0.861 119.239 120.200 -0.165 0.000 2.250 164 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 164 E C 1.586 178.151 176.600 -0.059 0.000 0.986 164 E CA 0.148 56.495 56.400 -0.088 0.000 0.849 164 E CB 0.096 29.762 29.700 -0.058 0.000 0.797 164 E HN 0.203 nan 8.360 nan 0.000 0.482 165 R N 1.523 121.985 120.500 -0.062 0.000 2.629 165 R HA 0.192 4.532 4.340 -0.000 0.000 0.277 165 R C -1.200 175.075 176.300 -0.042 0.000 1.637 165 R CA -0.502 55.580 56.100 -0.030 0.000 1.663 165 R CB 0.130 30.434 30.300 0.008 0.000 1.228 165 R HN 0.116 nan 8.270 nan 0.000 0.632 166 I N 5.596 126.132 120.570 -0.057 0.000 2.389 166 I HA 0.050 4.220 4.170 -0.000 0.000 0.295 166 I C 1.518 177.604 176.117 -0.052 0.000 1.117 166 I CA 0.275 61.536 61.300 -0.066 0.000 1.317 166 I CB -0.607 37.349 38.000 -0.073 0.000 1.431 166 I HN 0.538 nan 8.210 nan 0.000 0.521 167 L N 5.056 126.251 121.223 -0.047 0.000 6.828 167 L HA -0.300 4.040 4.340 -0.000 0.000 0.053 167 L C 1.400 178.256 176.870 -0.023 0.000 1.638 167 L CA 1.285 56.101 54.840 -0.041 0.000 1.687 167 L CB -1.478 40.540 42.059 -0.068 0.000 2.704 167 L HN 0.665 nan 8.230 nan 0.000 1.061 168 G N -0.467 108.319 108.800 -0.022 0.000 3.448 168 G HA2 0.482 4.442 3.960 -0.000 0.000 0.261 168 G HA3 0.482 4.442 3.960 -0.000 0.000 0.261 168 G C 0.850 175.741 174.900 -0.015 0.000 1.173 168 G CA -0.075 45.019 45.100 -0.010 0.000 0.835 168 G HN 0.341 nan 8.290 nan 0.000 0.534 169 L N -0.308 120.900 121.223 -0.025 0.000 2.585 169 L HA 0.332 4.672 4.340 -0.000 0.000 0.226 169 L C 1.606 178.460 176.870 -0.026 0.000 1.113 169 L CA 0.354 55.178 54.840 -0.027 0.000 0.876 169 L CB -0.311 41.726 42.059 -0.037 0.000 1.072 169 L HN 0.360 nan 8.230 nan 0.000 0.468 170 G N 1.002 109.787 108.800 -0.025 0.000 2.527 170 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.227 170 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.227 170 G C -0.701 174.176 174.900 -0.038 0.000 1.291 170 G CA -0.175 44.908 45.100 -0.027 0.000 0.904 170 G HN 0.223 nan 8.290 nan 0.000 0.577 171 D N 1.088 121.461 120.400 -0.045 0.000 2.374 171 D HA 0.428 5.068 4.640 -0.000 0.000 0.240 171 D C 1.431 177.694 176.300 -0.063 0.000 1.229 171 D CA -0.177 53.788 54.000 -0.058 0.000 0.895 171 D CB 0.062 40.824 40.800 -0.064 0.000 1.046 171 D HN 0.416 nan 8.370 nan 0.000 0.498 172 L N 3.314 124.512 121.223 -0.042 0.000 2.700 172 L HA 0.282 4.622 4.340 -0.000 0.000 0.234 172 L C 1.728 178.617 176.870 0.032 0.000 1.156 172 L CA -0.113 54.730 54.840 0.005 0.000 0.946 172 L CB -0.401 41.688 42.059 0.050 0.000 1.216 172 L HN 0.636 nan 8.230 nan 0.000 0.493 173 G N 0.385 109.177 108.800 -0.014 0.000 2.627 173 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.312 173 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.312 173 G C 1.032 175.970 174.900 0.064 0.000 1.299 173 G CA 0.365 45.493 45.100 0.047 0.000 0.989 173 G HN 0.290 nan 8.290 nan 0.000 0.547 174 C N 0.015 119.383 119.300 0.113 0.000 2.419 174 C HA 0.101 4.561 4.460 -0.000 0.000 0.283 174 C C 2.475 177.532 174.990 0.111 0.000 1.373 174 C CA 1.515 60.544 59.018 0.018 0.000 1.781 174 C CB -1.817 25.846 27.740 -0.127 0.000 1.886 174 C HN 0.492 nan 8.230 nan 0.000 0.520 175 Y N 0.500 120.823 120.300 0.037 0.000 2.483 175 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 175 Y C 1.997 177.685 175.900 -0.354 0.000 1.143 175 Y CA 0.004 58.076 58.100 -0.046 0.000 1.289 175 Y CB -0.375 38.150 38.460 0.108 0.000 0.983 175 Y HN 0.504 nan 8.280 nan 0.000 0.556 179 I N 1.975 122.474 120.570 -0.118 0.000 2.133 179 I HA -0.001 4.169 4.170 -0.000 0.000 0.238 179 I C -0.237 175.853 176.117 -0.045 0.000 1.074 179 I CA 1.260 62.522 61.300 -0.062 0.000 1.342 179 I CB -1.747 36.190 38.000 -0.104 0.000 1.053 179 I HN 0.009 nan 8.210 nan 0.000 0.404 180 P HA -0.093 nan 4.420 nan 0.000 0.218 180 P C 2.204 179.452 177.300 -0.086 0.000 1.148 180 P CA 1.044 64.057 63.100 -0.146 0.000 0.822 180 P CB 0.052 31.625 31.700 -0.211 0.000 0.784 181 V N -0.231 119.670 119.914 -0.021 0.000 2.343 181 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 181 V C 2.543 178.718 176.094 0.135 0.000 1.051 181 V CA 2.520 64.855 62.300 0.058 0.000 1.036 181 V CB -1.799 30.096 31.823 0.120 0.000 0.654 181 V HN 0.182 nan 8.190 nan 0.000 0.451 182 G N -0.330 108.581 108.800 0.184 0.000 2.404 182 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 182 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 182 G C 1.644 176.721 174.900 0.297 0.000 1.174 182 G CA 0.447 45.730 45.100 0.305 0.000 0.780 182 G HN 0.347 nan 8.290 nan 0.000 0.537 183 K N 0.435 120.956 120.400 0.201 0.000 2.044 183 K HA -0.024 4.296 4.320 -0.000 0.000 0.210 183 K C 2.507 179.226 176.600 0.198 0.000 1.049 183 K CA 0.809 57.161 56.287 0.108 0.000 0.927 183 K CB -0.786 31.577 32.500 -0.228 0.000 0.713 183 K HN 0.338 nan 8.250 nan 0.000 0.443 184 L N 0.551 121.773 121.223 -0.001 0.000 2.131 184 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 184 L C 2.590 179.595 176.870 0.226 0.000 1.092 184 L CA 0.965 55.771 54.840 -0.056 0.000 0.759 184 L CB -0.634 41.329 42.059 -0.160 0.000 0.903 184 L HN 0.140 nan 8.230 nan 0.000 0.435 185 A N 0.452 123.447 122.820 0.293 0.000 1.908 185 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 185 A C 2.204 180.014 177.584 0.377 0.000 1.181 185 A CA 1.566 53.865 52.037 0.436 0.000 0.627 185 A CB -0.658 18.588 19.000 0.410 0.000 0.818 185 A HN 0.400 nan 8.150 nan 0.000 0.445 186 L N -2.620 118.775 121.223 0.288 0.000 2.217 186 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 186 L C 2.476 179.481 176.870 0.225 0.000 1.107 186 L CA 0.825 55.764 54.840 0.166 0.000 0.783 186 L CB -0.655 41.401 42.059 -0.004 0.000 0.919 186 L HN 0.379 nan 8.230 nan 0.000 0.442 187 Y N 1.250 121.667 120.300 0.195 0.000 2.114 187 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 187 Y C 2.817 178.722 175.900 0.009 0.000 1.165 187 Y CA 2.120 60.306 58.100 0.143 0.000 1.148 187 Y CB -0.675 37.866 38.460 0.134 0.000 0.972 187 Y HN 0.163 nan 8.280 nan 0.000 0.504 188 T N -0.841 113.794 114.554 0.136 0.000 2.781 188 T HA -0.028 4.322 4.350 -0.000 0.000 0.252 188 T C 2.213 176.891 174.700 -0.037 0.000 1.039 188 T CA 1.078 63.108 62.100 -0.117 0.000 1.147 188 T CB -0.847 67.651 68.868 -0.616 0.000 0.865 188 T HN 0.332 nan 8.240 nan 0.000 0.423 189 A N 0.683 123.559 122.820 0.093 0.000 1.883 189 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 189 A C 2.586 180.180 177.584 0.017 0.000 1.186 189 A CA 1.838 53.945 52.037 0.116 0.000 0.624 189 A CB -1.243 17.844 19.000 0.145 0.000 0.822 189 A HN 0.651 nan 8.150 nan 0.000 0.444 190 C N -2.217 117.064 119.300 -0.030 0.000 2.518 190 C HA 0.321 4.780 4.460 -0.000 0.000 0.283 190 C C 2.813 177.737 174.990 -0.110 0.000 1.351 190 C CA 0.165 59.118 59.018 -0.108 0.000 1.745 190 C CB -0.910 26.699 27.740 -0.218 0.000 2.107 190 C HN 0.678 nan 8.230 nan 0.000 0.502 191 G N -0.673 108.069 108.800 -0.096 0.000 2.595 191 G HA2 0.387 4.347 3.960 -0.000 0.000 0.213 191 G HA3 0.387 4.347 3.960 -0.000 0.000 0.213 191 G C 1.285 176.147 174.900 -0.064 0.000 1.141 191 G CA 1.020 46.056 45.100 -0.107 0.000 0.806 191 G HN 0.928 nan 8.290 nan 0.000 0.530 192 G N -0.959 107.823 108.800 -0.029 0.000 2.141 192 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 192 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 192 G C 0.198 175.105 174.900 0.012 0.000 0.984 192 G CA 0.094 45.196 45.100 0.004 0.000 0.660 192 G HN 0.699 nan 8.290 nan 0.000 0.525 193 V N 1.213 121.122 119.914 -0.008 0.000 2.614 193 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 193 V C 1.089 177.142 176.094 -0.068 0.000 1.049 193 V CA -0.250 62.057 62.300 0.011 0.000 1.038 193 V CB 1.324 33.211 31.823 0.106 0.000 0.980 193 V HN 0.340 nan 8.190 nan 0.000 0.481 194 K N 6.194 126.569 120.400 -0.041 0.000 2.436 194 K HA 0.101 4.421 4.320 -0.000 0.000 0.282 194 K C -1.688 174.800 176.600 -0.187 0.000 1.044 194 K CA -1.027 55.175 56.287 -0.142 0.000 1.028 194 K CB 0.530 33.074 32.500 0.073 0.000 0.919 194 K HN 0.404 nan 8.250 nan 0.000 0.474 195 P HA -0.226 nan 4.420 nan 0.000 0.215 195 P C 0.968 178.306 177.300 0.064 0.000 1.157 195 P CA 1.289 64.279 63.100 -0.184 0.000 0.874 195 P CB 0.049 31.601 31.700 -0.246 0.000 0.790 196 H N -0.391 118.678 119.070 -0.001 0.000 2.460 196 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 196 H C 1.204 176.538 175.328 0.009 0.000 1.103 196 H CA 0.966 57.026 56.048 0.020 0.000 1.292 196 H CB 0.182 29.950 29.762 0.009 0.000 1.376 196 H HN 0.273 nan 8.280 nan 0.000 0.531 197 Q N -0.480 119.353 119.800 0.054 0.000 2.280 197 Q HA 0.127 4.467 4.340 -0.000 0.000 0.201 197 Q C -0.210 175.738 176.000 -0.086 0.000 0.890 197 Q CA -0.263 55.512 55.803 -0.047 0.000 0.947 197 Q CB 0.941 29.667 28.738 -0.020 0.000 1.081 197 Q HN 0.262 nan 8.270 nan 0.000 0.502 198 C N 1.108 120.375 119.300 -0.054 0.000 2.411 198 C HA 0.658 5.118 4.460 -0.000 0.000 0.330 198 C C -0.439 174.456 174.990 -0.158 0.000 1.224 198 C CA -1.043 57.895 59.018 -0.133 0.000 1.770 198 C CB 0.781 28.431 27.740 -0.149 0.000 2.297 198 C HN 0.376 nan 8.230 nan 0.000 0.507 199 L N 6.172 127.212 121.223 -0.305 0.000 2.377 199 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 199 L C -2.511 174.110 176.870 -0.415 0.000 0.991 199 L CA -1.565 52.991 54.840 -0.473 0.000 0.851 199 L CB 1.583 43.220 42.059 -0.703 0.000 1.218 199 L HN 0.454 nan 8.230 nan 0.000 0.420 200 P HA 0.348 nan 4.420 nan 0.000 0.279 200 P C -1.083 176.001 177.300 -0.360 0.000 1.239 200 P CA -0.155 62.764 63.100 -0.301 0.000 0.789 200 P CB 2.227 33.811 31.700 -0.193 0.000 0.933 204 D N 2.294 122.614 120.400 -0.134 0.000 2.352 204 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 204 D C 0.764 177.012 176.300 -0.088 0.000 1.224 204 D CA -0.037 53.913 54.000 -0.085 0.000 0.879 204 D CB 1.720 42.499 40.800 -0.035 0.000 1.057 204 D HN 0.308 nan 8.370 nan 0.000 0.491 205 V N 1.704 121.590 119.914 -0.047 0.000 3.427 205 V HA 0.648 4.767 4.120 -0.000 0.000 0.305 205 V C 0.875 176.978 176.094 0.015 0.000 1.412 205 V CA 0.437 62.737 62.300 0.000 0.000 1.086 205 V CB -0.372 31.532 31.823 0.134 0.000 0.964 205 V HN 0.698 nan 8.190 nan 0.000 0.439 206 G N -0.357 108.386 108.800 -0.095 0.000 2.373 206 G HA2 0.289 4.249 3.960 -0.000 0.000 0.634 206 G HA3 0.289 4.249 3.960 -0.000 0.000 0.634 206 G C -0.499 174.356 174.900 -0.074 0.000 1.267 206 G CA -0.015 44.970 45.100 -0.193 0.000 1.008 206 G HN 1.107 nan 8.290 nan 0.000 0.497 207 T N -1.077 113.425 114.554 -0.086 0.000 2.982 207 T HA 0.564 4.914 4.350 -0.000 0.000 0.321 207 T C -0.635 174.005 174.700 -0.099 0.000 1.229 207 T CA 0.239 62.282 62.100 -0.095 0.000 1.044 207 T CB 1.617 70.390 68.868 -0.158 0.000 1.184 207 T HN 0.442 nan 8.240 nan 0.000 0.477 208 D N 2.083 122.434 120.400 -0.082 0.000 2.349 208 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 208 D C 0.476 176.720 176.300 -0.094 0.000 1.063 208 D CA -0.033 53.926 54.000 -0.068 0.000 0.847 208 D CB 0.247 41.021 40.800 -0.043 0.000 0.933 208 D HN 0.420 nan 8.370 nan 0.000 0.513 209 N N 2.468 121.084 118.700 -0.139 0.000 2.406 209 N HA -0.068 4.672 4.740 -0.000 0.000 0.269 209 N C 1.083 176.489 175.510 -0.174 0.000 1.210 209 N CA 0.173 53.132 53.050 -0.152 0.000 0.966 209 N CB 0.644 39.018 38.487 -0.188 0.000 1.293 209 N HN -0.030 nan 8.380 nan 0.000 0.491 210 E N 1.875 122.005 120.200 -0.117 0.000 2.147 210 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 210 E C 1.179 177.705 176.600 -0.123 0.000 1.005 210 E CA 1.348 57.685 56.400 -0.105 0.000 0.810 210 E CB -0.309 29.352 29.700 -0.065 0.000 0.736 210 E HN 0.581 nan 8.360 nan 0.000 0.460 211 T N 1.848 116.332 114.554 -0.117 0.000 2.652 211 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 211 T C 2.079 176.680 174.700 -0.165 0.000 1.039 211 T CA 1.042 63.078 62.100 -0.106 0.000 1.153 211 T CB -0.257 68.564 68.868 -0.079 0.000 0.863 211 T HN 0.112 nan 8.240 nan 0.000 0.428 212 L N 0.445 121.496 121.223 -0.286 0.000 2.083 212 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 212 L C 2.450 178.991 176.870 -0.548 0.000 1.083 212 L CA 1.066 55.591 54.840 -0.525 0.000 0.752 212 L CB -0.631 40.869 42.059 -0.933 0.000 0.899 212 L HN 0.290 nan 8.230 nan 0.000 0.433 213 L N -0.406 120.570 121.223 -0.413 0.000 2.131 213 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 213 L C 2.463 179.256 176.870 -0.129 0.000 1.092 213 L CA 1.299 55.984 54.840 -0.258 0.000 0.759 213 L CB -0.446 41.512 42.059 -0.168 0.000 0.903 213 L HN 0.232 nan 8.230 nan 0.000 0.435 214 K N -0.762 119.572 120.400 -0.110 0.000 2.361 214 K HA -0.019 4.300 4.320 -0.000 0.000 0.196 214 K C 0.335 176.921 176.600 -0.023 0.000 1.039 214 K CA -0.015 56.242 56.287 -0.050 0.000 1.001 214 K CB -0.044 32.432 32.500 -0.040 0.000 0.795 214 K HN 0.107 nan 8.250 nan 0.000 0.495 215 D N 2.790 123.168 120.400 -0.037 0.000 2.363 215 D HA -0.014 4.626 4.640 -0.000 0.000 0.263 215 D C -1.399 174.951 176.300 0.083 0.000 1.258 215 D CA -1.881 52.140 54.000 0.034 0.000 0.907 215 D CB 1.138 41.970 40.800 0.053 0.000 1.107 215 D HN -0.021 nan 8.370 nan 0.000 0.495 216 P HA -0.143 nan 4.420 nan 0.000 0.221 216 P C 1.220 178.579 177.300 0.098 0.000 1.145 216 P CA 0.836 63.980 63.100 0.073 0.000 0.795 216 P CB 0.317 32.049 31.700 0.054 0.000 0.775 217 L N -2.980 118.336 121.223 0.154 0.000 2.585 217 L HA 0.149 4.489 4.340 -0.000 0.000 0.226 217 L C 1.213 178.250 176.870 0.278 0.000 1.113 217 L CA -0.618 54.333 54.840 0.185 0.000 0.876 217 L CB -0.642 41.541 42.059 0.206 0.000 1.072 217 L HN -0.106 nan 8.230 nan 0.000 0.468 218 Y N 2.258 122.615 120.300 0.095 0.000 2.712 218 Y HA -0.089 4.461 4.550 -0.000 0.000 0.333 218 Y C 1.294 177.170 175.900 -0.039 0.000 1.225 218 Y CA 0.026 58.075 58.100 -0.085 0.000 1.499 218 Y CB 0.538 38.837 38.460 -0.269 0.000 1.288 218 Y HN 0.122 nan 8.280 nan 0.000 0.575 219 I N 2.265 122.476 120.570 -0.599 0.000 4.018 219 I HA 0.469 4.639 4.170 -0.000 0.000 0.337 219 I C 0.926 176.638 176.117 -0.675 0.000 1.327 219 I CA 0.028 61.019 61.300 -0.514 0.000 1.100 219 I CB -0.127 37.662 38.000 -0.352 0.000 1.025 219 I HN 0.609 nan 8.210 nan 0.000 0.396 220 G N 1.712 109.720 108.800 -1.320 0.000 2.532 220 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 220 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 220 G C -0.422 174.336 174.900 -0.237 0.000 1.349 220 G CA -0.911 43.786 45.100 -0.672 0.000 1.038 220 G HN 0.136 nan 8.290 nan 0.000 0.518 221 L N 0.368 121.545 121.223 -0.077 0.000 2.462 221 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 221 L C 1.123 177.974 176.870 -0.032 0.000 1.166 221 L CA -0.009 54.789 54.840 -0.071 0.000 0.880 221 L CB 0.723 42.649 42.059 -0.223 0.000 1.142 221 L HN 0.433 nan 8.230 nan 0.000 0.473 222 R N 4.239 124.765 120.500 0.043 0.000 4.779 222 R HA 0.116 4.456 4.340 -0.000 0.000 0.217 222 R C -0.442 175.904 176.300 0.077 0.000 1.934 222 R CA -0.066 56.072 56.100 0.065 0.000 1.623 222 R CB -0.695 29.656 30.300 0.086 0.000 1.364 222 R HN 0.613 nan 8.270 nan 0.000 0.799 223 H N -1.816 117.291 119.070 0.062 0.000 3.037 223 H HA 0.317 4.873 4.556 -0.000 0.000 0.355 223 H C -0.804 174.539 175.328 0.024 0.000 1.263 223 H CA -1.170 54.902 56.048 0.040 0.000 1.129 223 H CB 1.071 30.875 29.762 0.070 0.000 1.861 223 H HN -0.199 nan 8.280 nan 0.000 0.546 224 K N 1.921 122.434 120.400 0.189 0.000 2.494 224 K HA 0.024 4.344 4.320 -0.000 0.000 0.273 224 K C 0.374 177.077 176.600 0.172 0.000 0.970 224 K CA -0.089 56.263 56.287 0.108 0.000 0.963 224 K CB 0.717 33.261 32.500 0.075 0.000 0.913 224 K HN 0.585 nan 8.250 nan 0.000 0.502 225 R N 1.586 122.134 120.500 0.080 0.000 2.522 225 R HA 0.066 4.405 4.340 -0.000 0.000 0.284 225 R C 0.431 176.803 176.300 0.119 0.000 1.032 225 R CA -0.289 55.864 56.100 0.089 0.000 1.049 225 R CB 0.125 30.443 30.300 0.030 0.000 0.956 225 R HN 0.332 nan 8.270 nan 0.000 0.422 226 I N 4.117 124.786 120.570 0.166 0.000 2.441 226 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 226 I C 1.055 177.256 176.117 0.140 0.000 1.049 226 I CA 0.252 61.641 61.300 0.148 0.000 1.381 226 I CB 0.682 38.776 38.000 0.156 0.000 1.409 226 I HN 0.570 nan 8.210 nan 0.000 0.523 227 R N 2.745 123.295 120.500 0.084 0.000 3.084 227 R HA 0.779 5.119 4.340 -0.000 0.000 0.234 227 R C 0.314 176.660 176.300 0.076 0.000 1.433 227 R CA -0.454 55.664 56.100 0.030 0.000 1.053 227 R CB 0.982 31.263 30.300 -0.032 0.000 1.449 227 R HN 0.786 nan 8.270 nan 0.000 0.505 228 G N 0.595 109.424 108.800 0.048 0.000 2.542 228 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.235 228 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.235 228 G C 0.466 175.439 174.900 0.122 0.000 1.286 228 G CA 0.540 45.683 45.100 0.071 0.000 0.904 228 G HN 0.532 nan 8.290 nan 0.000 0.577 229 Q N -0.025 119.833 119.800 0.097 0.000 2.170 229 Q HA 0.233 4.573 4.340 -0.000 0.000 0.203 229 Q C 3.023 179.094 176.000 0.118 0.000 0.976 229 Q CA 3.260 59.124 55.803 0.101 0.000 0.858 229 Q CB -0.783 27.997 28.738 0.070 0.000 0.907 229 Q HN 1.422 nan 8.270 nan 0.000 0.433 230 A N -0.659 122.231 122.820 0.117 0.000 1.877 230 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 230 A C 2.001 179.665 177.584 0.134 0.000 1.186 230 A CA 1.580 53.682 52.037 0.109 0.000 0.620 230 A CB -1.153 17.906 19.000 0.099 0.000 0.822 230 A HN 0.607 nan 8.150 nan 0.000 0.443 231 Y N 1.304 121.638 120.300 0.057 0.000 2.070 231 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 231 Y C 2.055 178.013 175.900 0.096 0.000 1.148 231 Y CA 2.307 60.449 58.100 0.071 0.000 1.125 231 Y CB -0.255 38.250 38.460 0.075 0.000 0.975 231 Y HN 0.380 nan 8.280 nan 0.000 0.492 232 D N 0.206 120.814 120.400 0.347 0.000 2.158 232 D HA -0.210 4.429 4.640 -0.000 0.000 0.197 232 D C 1.684 178.072 176.300 0.146 0.000 0.995 232 D CA 1.746 55.898 54.000 0.252 0.000 0.846 232 D CB -0.471 40.455 40.800 0.210 0.000 0.941 232 D HN 0.517 nan 8.370 nan 0.000 0.456 233 D N 0.022 120.486 120.400 0.107 0.000 2.183 233 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 233 D C 2.232 178.563 176.300 0.053 0.000 0.969 233 D CA 0.144 54.193 54.000 0.081 0.000 0.842 233 D CB -0.151 40.688 40.800 0.066 0.000 0.957 233 D HN 0.155 nan 8.370 nan 0.000 0.484 234 L N 0.833 122.058 121.223 0.003 0.000 2.046 234 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 234 L C 2.041 178.900 176.870 -0.019 0.000 1.077 234 L CA 1.256 56.070 54.840 -0.042 0.000 0.747 234 L CB -0.395 41.581 42.059 -0.138 0.000 0.896 234 L HN -0.038 nan 8.230 nan 0.000 0.432 235 L N -0.534 120.672 121.223 -0.028 0.000 2.056 235 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 235 L C 2.354 179.305 176.870 0.136 0.000 1.078 235 L CA 1.620 56.515 54.840 0.092 0.000 0.749 235 L CB -1.632 40.536 42.059 0.181 0.000 0.901 235 L HN 0.347 nan 8.230 nan 0.000 0.433 236 D N -0.210 120.304 120.400 0.189 0.000 2.104 236 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 236 D C 2.040 178.375 176.300 0.057 0.000 0.994 236 D CA 1.362 55.476 54.000 0.190 0.000 0.830 236 D CB 0.050 40.976 40.800 0.210 0.000 0.959 236 D HN 0.431 nan 8.370 nan 0.000 0.452 237 E N -0.531 119.701 120.200 0.052 0.000 2.110 237 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 237 E C 0.999 177.593 176.600 -0.009 0.000 0.988 237 E CA 0.061 56.470 56.400 0.015 0.000 0.804 237 E CB -0.088 29.624 29.700 0.021 0.000 0.745 237 E HN 0.067 nan 8.360 nan 0.000 0.458 241 A N 2.120 124.800 122.820 -0.232 0.000 1.865 241 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 241 A C 2.322 179.692 177.584 -0.357 0.000 1.191 241 A CA 2.338 54.236 52.037 -0.232 0.000 0.623 241 A CB -0.957 17.943 19.000 -0.166 0.000 0.826 241 A HN 0.142 nan 8.150 nan 0.000 0.444 242 V N 0.562 120.178 119.914 -0.496 0.000 2.287 242 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 242 V C 2.987 178.836 176.094 -0.408 0.000 1.053 242 V CA 2.587 64.551 62.300 -0.560 0.000 1.027 242 V CB -1.364 30.032 31.823 -0.711 0.000 0.646 242 V HN 0.860 nan 8.190 nan 0.000 0.447 243 T N -3.238 111.118 114.554 -0.330 0.000 3.023 243 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 243 T C 1.987 176.631 174.700 -0.092 0.000 1.093 243 T CA 1.410 63.422 62.100 -0.147 0.000 1.129 243 T CB -0.208 68.625 68.868 -0.058 0.000 0.899 243 T HN 0.388 nan 8.240 nan 0.000 0.491 244 S N 1.172 116.788 115.700 -0.139 0.000 2.371 244 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 244 S C 2.286 176.812 174.600 -0.124 0.000 1.029 244 S CA 1.002 59.144 58.200 -0.096 0.000 0.978 244 S CB -0.318 62.824 63.200 -0.097 0.000 0.833 244 S HN 0.635 nan 8.310 nan 0.000 0.466 245 R N -0.889 119.461 120.500 -0.250 0.000 2.052 245 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 245 R C 1.891 178.098 176.300 -0.155 0.000 1.145 245 R CA 1.610 57.532 56.100 -0.297 0.000 0.952 245 R CB -0.503 29.444 30.300 -0.588 0.000 0.847 245 R HN 0.593 nan 8.270 nan 0.000 0.431 246 Y N -0.077 120.185 120.300 -0.064 0.000 2.544 246 Y HA 0.255 4.804 4.550 -0.000 0.000 0.286 246 Y C 1.104 176.983 175.900 -0.036 0.000 1.141 246 Y CA -0.273 57.795 58.100 -0.054 0.000 1.299 246 Y CB 0.717 39.125 38.460 -0.087 0.000 1.030 246 Y HN 0.486 nan 8.280 nan 0.000 0.543 250 C N 3.891 123.220 119.300 0.047 0.000 2.590 250 C HA 0.161 4.621 4.460 -0.000 0.000 0.411 250 C C 0.900 175.911 174.990 0.035 0.000 1.420 250 C CA -0.271 58.768 59.018 0.034 0.000 1.643 250 C CB -1.129 26.638 27.740 0.045 0.000 2.528 250 C HN 0.199 nan 8.230 nan 0.000 0.606 251 L N 7.803 129.056 121.223 0.049 0.000 2.319 251 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 251 L C -0.424 176.466 176.870 0.033 0.000 1.099 251 L CA 0.253 55.151 54.840 0.097 0.000 0.828 251 L CB 0.604 42.762 42.059 0.164 0.000 1.150 251 L HN 0.629 nan 8.230 nan 0.000 0.442 252 I N 5.230 125.812 120.570 0.021 0.000 2.382 252 I HA 0.303 4.472 4.170 -0.000 0.000 0.285 252 I C 0.179 176.218 176.117 -0.129 0.000 1.007 252 I CA -0.064 61.170 61.300 -0.108 0.000 1.142 252 I CB 1.474 39.371 38.000 -0.172 0.000 1.289 252 I HN 0.553 nan 8.210 nan 0.000 0.453 253 Q N 5.976 125.625 119.800 -0.252 0.000 2.340 253 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 253 Q C -1.374 174.419 176.000 -0.345 0.000 0.964 253 Q CA -0.612 54.926 55.803 -0.442 0.000 0.900 253 Q CB 0.818 29.315 28.738 -0.401 0.000 1.228 253 Q HN 0.410 nan 8.270 nan 0.000 0.449 254 F N 2.607 122.371 119.950 -0.310 0.000 2.410 254 F HA 0.289 4.816 4.527 -0.000 0.000 0.348 254 F C 0.389 176.171 175.800 -0.031 0.000 1.106 254 F CA -0.217 57.711 58.000 -0.120 0.000 1.163 254 F CB 1.251 40.074 39.000 -0.294 0.000 1.129 254 F HN 0.545 nan 8.300 nan 0.000 0.516 255 E N 1.509 121.888 120.200 0.299 0.000 2.292 255 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 255 E C -1.264 175.444 176.600 0.181 0.000 0.881 255 E CA -0.582 55.911 56.400 0.156 0.000 0.754 255 E CB 0.991 30.676 29.700 -0.026 0.000 1.201 255 E HN 0.466 nan 8.360 nan 0.000 0.425 256 D N 2.358 122.831 120.400 0.122 0.000 2.697 256 D HA -0.230 4.410 4.640 -0.000 0.000 0.235 256 D C -1.024 175.281 176.300 0.007 0.000 1.167 256 D CA 1.028 55.053 54.000 0.041 0.000 0.656 256 D CB -1.200 39.568 40.800 -0.053 0.000 1.025 256 D HN 0.217 nan 8.370 nan 0.000 0.419 257 F N 0.222 120.178 119.950 0.011 0.000 2.432 257 F HA 0.618 5.145 4.527 -0.000 0.000 0.329 257 F C 1.277 177.078 175.800 0.003 0.000 1.076 257 F CA -0.638 57.383 58.000 0.035 0.000 1.018 257 F CB 0.951 40.003 39.000 0.086 0.000 1.201 257 F HN 0.044 nan 8.300 nan 0.000 0.489 258 A N 2.379 125.304 122.820 0.175 0.000 2.475 258 A HA 0.044 4.364 4.320 -0.000 0.000 0.239 258 A C 1.339 178.987 177.584 0.106 0.000 1.087 258 A CA 0.276 52.371 52.037 0.096 0.000 0.779 258 A CB -0.158 18.872 19.000 0.049 0.000 1.036 258 A HN 0.966 nan 8.150 nan 0.000 0.506 259 N N 0.559 119.316 118.700 0.096 0.000 2.005 259 N HA -0.232 4.507 4.740 -0.000 0.000 0.199 259 N C 1.875 177.511 175.510 0.211 0.000 1.054 259 N CA 3.166 56.310 53.050 0.156 0.000 0.864 259 N CB -0.394 38.194 38.487 0.167 0.000 1.063 259 N HN 0.777 nan 8.380 nan 0.000 0.428 260 A N 0.603 123.512 122.820 0.148 0.000 1.859 260 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 260 A C 2.029 179.678 177.584 0.108 0.000 1.209 260 A CA 2.216 54.327 52.037 0.124 0.000 0.639 260 A CB -1.177 17.851 19.000 0.046 0.000 0.835 260 A HN 0.559 nan 8.150 nan 0.000 0.450 261 N N 0.327 119.067 118.700 0.067 0.000 2.149 261 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 261 N C 1.907 177.407 175.510 -0.016 0.000 1.019 261 N CA 1.605 54.693 53.050 0.063 0.000 0.857 261 N CB -0.711 37.865 38.487 0.148 0.000 0.997 261 N HN 0.534 nan 8.380 nan 0.000 0.426 262 A N 0.906 123.708 122.820 -0.031 0.000 1.865 262 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 262 A C 2.115 179.498 177.584 -0.334 0.000 1.191 262 A CA 1.228 53.125 52.037 -0.234 0.000 0.623 262 A CB -1.020 17.823 19.000 -0.261 0.000 0.826 262 A HN 0.201 nan 8.150 nan 0.000 0.444 263 F N 0.359 120.267 119.950 -0.070 0.000 2.084 263 F HA -0.170 4.357 4.527 -0.000 0.000 0.296 263 F C 2.707 178.461 175.800 -0.077 0.000 1.111 263 F CA 1.873 59.831 58.000 -0.070 0.000 1.224 263 F CB -0.334 38.633 39.000 -0.055 0.000 0.991 263 F HN 0.252 nan 8.300 nan 0.000 0.471 264 R N 0.687 121.254 120.500 0.112 0.000 2.083 264 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 264 R C 2.063 178.309 176.300 -0.090 0.000 1.137 264 R CA 1.719 57.839 56.100 0.034 0.000 0.951 264 R CB -1.296 29.018 30.300 0.024 0.000 0.851 264 R HN 0.305 nan 8.270 nan 0.000 0.434 265 L N 0.858 121.981 121.223 -0.167 0.000 2.042 265 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 265 L C 2.615 179.268 176.870 -0.361 0.000 1.076 265 L CA 0.897 55.554 54.840 -0.304 0.000 0.749 265 L CB -0.517 41.283 42.059 -0.431 0.000 0.893 265 L HN 0.210 nan 8.230 nan 0.000 0.432 266 L N -0.654 120.374 121.223 -0.325 0.000 1.994 266 L HA -0.292 4.047 4.340 -0.000 0.000 0.208 266 L C 2.655 179.488 176.870 -0.061 0.000 1.071 266 L CA 1.961 56.678 54.840 -0.205 0.000 0.745 266 L CB -0.960 41.005 42.059 -0.156 0.000 0.892 266 L HN 0.278 nan 8.230 nan 0.000 0.431 267 H N -0.350 118.660 119.070 -0.100 0.000 2.423 267 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 267 H C 2.194 177.440 175.328 -0.137 0.000 1.075 267 H CA 1.758 57.762 56.048 -0.074 0.000 1.342 267 H CB 0.309 30.045 29.762 -0.043 0.000 1.395 267 H HN 0.436 nan 8.280 nan 0.000 0.530 268 K N 0.005 120.207 120.400 -0.329 0.000 2.057 268 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 268 K C 1.138 177.430 176.600 -0.513 0.000 1.050 268 K CA 1.567 57.535 56.287 -0.532 0.000 0.935 268 K CB 0.013 32.068 32.500 -0.742 0.000 0.715 268 K HN 0.342 nan 8.250 nan 0.000 0.439 269 Y N -0.672 119.597 120.300 -0.051 0.000 2.442 269 Y HA 0.217 4.767 4.550 -0.000 0.000 0.250 269 Y C 2.082 178.015 175.900 0.055 0.000 1.113 269 Y CA -0.433 57.717 58.100 0.084 0.000 1.273 269 Y CB 0.195 38.814 38.460 0.266 0.000 1.138 269 Y HN -0.027 nan 8.280 nan 0.000 0.522 270 R N 1.210 121.763 120.500 0.089 0.000 2.159 270 R HA -0.237 4.103 4.340 -0.000 0.000 0.249 270 R C 1.046 177.346 176.300 -0.000 0.000 1.136 270 R CA 2.290 58.441 56.100 0.084 0.000 0.951 270 R CB -0.145 30.171 30.300 0.027 0.000 0.876 270 R HN 0.327 nan 8.270 nan 0.000 0.440 271 N N -0.336 118.250 118.700 -0.190 0.000 2.280 271 N HA -0.045 4.695 4.740 -0.000 0.000 0.192 271 N C 1.044 176.140 175.510 -0.690 0.000 1.109 271 N CA 0.395 53.144 53.050 -0.502 0.000 0.855 271 N CB 0.575 38.856 38.487 -0.345 0.000 0.974 271 N HN 0.312 nan 8.380 nan 0.000 0.482 272 K N -0.454 119.756 120.400 -0.317 0.000 2.244 272 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 272 K C -0.161 176.301 176.600 -0.231 0.000 1.052 272 K CA 0.525 56.608 56.287 -0.341 0.000 0.980 272 K CB 0.468 32.686 32.500 -0.470 0.000 0.838 272 K HN -0.028 nan 8.250 nan 0.000 0.481 273 Y N -1.390 119.096 120.300 0.311 0.000 2.662 273 Y HA 0.307 4.857 4.550 -0.000 0.000 0.335 273 Y C -0.578 175.518 175.900 0.327 0.000 1.066 273 Y CA -1.451 56.812 58.100 0.271 0.000 1.116 273 Y CB 1.272 39.813 38.460 0.135 0.000 1.308 273 Y HN -0.175 nan 8.280 nan 0.000 0.502 274 C N 2.241 121.748 119.300 0.345 0.000 2.145 274 C HA 0.614 5.074 4.460 -0.000 0.000 0.374 274 C C 0.040 175.198 174.990 0.279 0.000 1.035 274 C CA 0.196 59.357 59.018 0.238 0.000 1.431 274 C CB -2.169 25.635 27.740 0.108 0.000 1.789 274 C HN 0.705 nan 8.230 nan 0.000 0.483 275 T N 4.037 118.807 114.554 0.360 0.000 2.843 275 T HA 0.824 5.174 4.350 -0.000 0.000 0.302 275 T C -1.182 173.803 174.700 0.476 0.000 1.232 275 T CA -0.370 61.951 62.100 0.368 0.000 1.009 275 T CB 1.472 70.572 68.868 0.387 0.000 1.254 275 T HN 1.048 nan 8.240 nan 0.000 0.504 276 F N 1.087 121.226 119.950 0.315 0.000 2.719 276 F HA 0.597 5.124 4.527 -0.000 0.000 0.309 276 F C -1.591 174.352 175.800 0.238 0.000 1.138 276 F CA -1.138 57.029 58.000 0.277 0.000 0.943 276 F CB 1.208 40.460 39.000 0.421 0.000 1.304 276 F HN 0.510 nan 8.300 nan 0.000 0.445 277 N N 2.729 121.557 118.700 0.213 0.000 2.437 277 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 277 N C 0.112 175.732 175.510 0.182 0.000 0.983 277 N CA -0.046 53.026 53.050 0.036 0.000 0.937 277 N CB 1.350 39.787 38.487 -0.084 0.000 1.122 277 N HN 0.942 nan 8.380 nan 0.000 0.499 278 D N 2.883 123.342 120.400 0.100 0.000 2.103 278 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 278 D C 0.727 177.156 176.300 0.215 0.000 0.997 278 D CA 1.504 55.705 54.000 0.335 0.000 0.833 278 D CB 0.216 41.117 40.800 0.169 0.000 0.961 278 D HN 0.611 nan 8.370 nan 0.000 0.447 279 D N -0.327 120.139 120.400 0.111 0.000 2.158 279 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 279 D C 2.296 178.609 176.300 0.022 0.000 0.995 279 D CA 0.782 54.824 54.000 0.069 0.000 0.846 279 D CB 0.085 40.906 40.800 0.035 0.000 0.941 279 D HN 0.391 nan 8.370 nan 0.000 0.456 280 I N 0.379 120.923 120.570 -0.045 0.000 2.385 280 I HA -0.173 3.997 4.170 -0.000 0.000 0.244 280 I C 2.427 178.486 176.117 -0.097 0.000 1.089 280 I CA 0.696 61.936 61.300 -0.100 0.000 1.410 280 I CB -0.031 37.818 38.000 -0.252 0.000 1.117 280 I HN -0.157 nan 8.210 nan 0.000 0.429 281 Q N 0.399 120.096 119.800 -0.171 0.000 2.204 281 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 281 Q C 2.270 178.011 176.000 -0.433 0.000 0.946 281 Q CA 1.143 56.627 55.803 -0.533 0.000 0.859 281 Q CB -0.186 27.909 28.738 -1.073 0.000 0.946 281 Q HN 0.542 nan 8.270 nan 0.000 0.474 282 G N 0.434 109.213 108.800 -0.035 0.000 2.403 282 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 282 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 282 G C 1.360 176.364 174.900 0.173 0.000 1.154 282 G CA 1.218 46.433 45.100 0.192 0.000 0.784 282 G HN 0.231 nan 8.290 nan 0.000 0.538 283 T N 1.738 116.376 114.554 0.140 0.000 2.777 283 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 283 T C 2.819 177.603 174.700 0.139 0.000 1.040 283 T CA 1.368 63.552 62.100 0.140 0.000 1.141 283 T CB -0.325 68.618 68.868 0.124 0.000 0.868 283 T HN 0.351 nan 8.240 nan 0.000 0.444 284 A N 1.220 124.099 122.820 0.098 0.000 1.877 284 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 284 A C 2.597 180.274 177.584 0.154 0.000 1.186 284 A CA 2.118 54.226 52.037 0.117 0.000 0.620 284 A CB -1.196 17.832 19.000 0.047 0.000 0.822 284 A HN 0.430 nan 8.150 nan 0.000 0.443 285 S N -1.087 114.706 115.700 0.155 0.000 2.359 285 S HA -0.147 4.322 4.470 -0.000 0.000 0.224 285 S C 1.962 176.676 174.600 0.190 0.000 1.035 285 S CA 1.675 59.999 58.200 0.206 0.000 1.018 285 S CB -0.527 62.848 63.200 0.291 0.000 0.876 285 S HN 0.434 nan 8.310 nan 0.000 0.448 286 V N 1.578 121.597 119.914 0.174 0.000 2.358 286 V HA -0.036 4.084 4.120 -0.000 0.000 0.246 286 V C 2.569 178.820 176.094 0.261 0.000 1.047 286 V CA 1.938 64.334 62.300 0.160 0.000 1.035 286 V CB -1.044 30.801 31.823 0.037 0.000 0.658 286 V HN 0.572 nan 8.190 nan 0.000 0.452 287 A N -0.491 122.475 122.820 0.244 0.000 1.865 287 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 287 A C 2.346 180.148 177.584 0.364 0.000 1.191 287 A CA 2.406 54.653 52.037 0.350 0.000 0.623 287 A CB -0.970 18.241 19.000 0.351 0.000 0.826 287 A HN 0.419 nan 8.150 nan 0.000 0.444 288 V N -0.225 119.841 119.914 0.253 0.000 2.407 288 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 288 V C 2.991 179.175 176.094 0.149 0.000 1.055 288 V CA 1.863 64.273 62.300 0.184 0.000 1.049 288 V CB -1.089 30.828 31.823 0.156 0.000 0.662 288 V HN 0.636 nan 8.190 nan 0.000 0.455 289 A N 0.217 123.142 122.820 0.175 0.000 2.015 289 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 289 A C 2.352 179.934 177.584 -0.003 0.000 1.163 289 A CA 1.720 53.829 52.037 0.119 0.000 0.646 289 A CB -0.856 18.254 19.000 0.183 0.000 0.806 289 A HN 0.526 nan 8.150 nan 0.000 0.448 290 G N -0.193 108.621 108.800 0.023 0.000 2.396 290 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 290 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 290 G C 1.528 176.428 174.900 -0.000 0.000 1.166 290 G CA 0.829 45.766 45.100 -0.270 0.000 0.793 290 G HN 0.407 nan 8.290 nan 0.000 0.533 291 L N -0.143 121.149 121.223 0.115 0.000 2.017 291 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 291 L C 2.802 179.635 176.870 -0.062 0.000 1.073 291 L CA 0.378 55.197 54.840 -0.034 0.000 0.745 291 L CB -0.606 41.400 42.059 -0.088 0.000 0.894 291 L HN 0.105 nan 8.230 nan 0.000 0.432 292 L N 0.346 121.554 121.223 -0.025 0.000 2.013 292 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 292 L C 2.835 179.682 176.870 -0.037 0.000 1.073 292 L CA 2.216 57.044 54.840 -0.020 0.000 0.753 292 L CB -1.399 40.662 42.059 0.003 0.000 0.890 292 L HN 0.220 nan 8.230 nan 0.000 0.432 293 A N -0.924 121.852 122.820 -0.072 0.000 1.877 293 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 293 A C 2.492 180.042 177.584 -0.057 0.000 1.186 293 A CA 1.857 53.840 52.037 -0.089 0.000 0.620 293 A CB -0.957 17.933 19.000 -0.183 0.000 0.822 293 A HN 0.405 nan 8.150 nan 0.000 0.443 294 A N -0.043 122.745 122.820 -0.054 0.000 1.940 294 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 294 A C 2.071 179.658 177.584 0.004 0.000 1.176 294 A CA 1.511 53.536 52.037 -0.020 0.000 0.631 294 A CB -0.732 18.250 19.000 -0.031 0.000 0.814 294 A HN 0.511 nan 8.150 nan 0.000 0.446 295 L N -1.319 119.902 121.223 -0.005 0.000 2.263 295 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 295 L C 2.517 179.414 176.870 0.045 0.000 1.111 295 L CA 1.413 56.281 54.840 0.047 0.000 0.773 295 L CB -0.448 41.636 42.059 0.042 0.000 0.906 295 L HN 0.350 nan 8.230 nan 0.000 0.439 296 R N -0.623 119.890 120.500 0.021 0.000 2.313 296 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 296 R C 1.780 178.094 176.300 0.022 0.000 0.958 296 R CA 0.511 56.621 56.100 0.018 0.000 1.047 296 R CB 0.154 30.456 30.300 0.005 0.000 0.955 296 R HN 0.409 nan 8.270 nan 0.000 0.481 297 I N -1.191 119.398 120.570 0.031 0.000 3.194 297 I HA -0.089 4.081 4.170 -0.000 0.000 0.271 297 I C 1.841 177.985 176.117 0.046 0.000 1.150 297 I CA 0.739 62.060 61.300 0.036 0.000 1.440 297 I CB 0.099 38.125 38.000 0.042 0.000 1.276 297 I HN 0.107 nan 8.210 nan 0.000 0.457 298 T N -1.901 112.693 114.554 0.067 0.000 3.160 298 T HA -0.002 4.348 4.350 -0.000 0.000 0.257 298 T C 0.835 175.569 174.700 0.057 0.000 1.147 298 T CA 0.006 62.152 62.100 0.078 0.000 1.064 298 T CB -0.154 68.805 68.868 0.152 0.000 0.949 298 T HN 0.089 nan 8.240 nan 0.000 0.526 299 K N 2.220 122.650 120.400 0.051 0.000 3.071 299 K HA -0.163 4.157 4.320 -0.000 0.000 0.262 299 K C -0.094 176.528 176.600 0.036 0.000 0.977 299 K CA 1.070 57.379 56.287 0.037 0.000 0.721 299 K CB -2.024 30.490 32.500 0.024 0.000 1.293 299 K HN 0.906 nan 8.250 nan 0.000 0.475 300 N N -1.147 117.588 118.700 0.059 0.000 3.418 300 N HA 0.377 5.117 4.740 -0.000 0.000 0.316 300 N C -0.583 174.982 175.510 0.090 0.000 1.601 300 N CA -0.885 52.193 53.050 0.046 0.000 0.805 300 N CB 0.956 39.436 38.487 -0.011 0.000 1.873 300 N HN -0.019 nan 8.380 nan 0.000 0.615 301 R N -0.461 120.089 120.500 0.083 0.000 2.598 301 R HA 0.357 4.696 4.340 -0.000 0.000 0.279 301 R C 0.943 177.364 176.300 0.201 0.000 0.984 301 R CA -0.828 55.337 56.100 0.109 0.000 0.999 301 R CB 1.464 31.805 30.300 0.069 0.000 1.114 301 R HN 0.476 nan 8.270 nan 0.000 0.493 302 L N 1.837 123.163 121.223 0.171 0.000 2.127 302 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 302 L C 1.874 178.876 176.870 0.220 0.000 1.089 302 L CA 2.020 56.976 54.840 0.194 0.000 0.757 302 L CB -0.308 41.795 42.059 0.074 0.000 0.899 302 L HN 0.756 nan 8.230 nan 0.000 0.434 303 S N -2.240 113.544 115.700 0.140 0.000 2.595 303 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 303 S C 1.331 175.987 174.600 0.092 0.000 0.974 303 S CA 0.782 59.046 58.200 0.107 0.000 0.942 303 S CB -0.554 62.689 63.200 0.072 0.000 0.766 303 S HN 0.510 nan 8.310 nan 0.000 0.536 304 D N 0.615 121.071 120.400 0.092 0.000 2.346 304 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 304 D C 0.150 176.405 176.300 -0.075 0.000 1.001 304 D CA 0.417 54.405 54.000 -0.021 0.000 0.871 304 D CB 0.001 40.738 40.800 -0.105 0.000 0.943 304 D HN 0.501 nan 8.370 nan 0.000 0.518 305 H N -0.160 118.930 119.070 0.032 0.000 2.544 305 H HA 0.329 4.885 4.556 -0.000 0.000 0.365 305 H C 0.063 175.427 175.328 0.061 0.000 1.268 305 H CA 0.359 56.425 56.048 0.031 0.000 1.400 305 H CB 0.792 30.558 29.762 0.006 0.000 1.538 305 H HN -0.309 nan 8.280 nan 0.000 0.597 306 T N 1.647 116.322 114.554 0.201 0.000 2.906 306 T HA 0.329 4.679 4.350 -0.000 0.000 0.302 306 T C -0.729 174.076 174.700 0.175 0.000 1.002 306 T CA -0.712 61.511 62.100 0.206 0.000 0.988 306 T CB 0.563 69.537 68.868 0.176 0.000 0.972 306 T HN 0.209 nan 8.240 nan 0.000 0.447 307 V N 4.222 124.247 119.914 0.184 0.000 2.509 307 V HA 0.584 4.704 4.120 -0.000 0.000 0.284 307 V C -0.339 175.828 176.094 0.121 0.000 1.047 307 V CA -0.815 61.512 62.300 0.046 0.000 0.952 307 V CB 1.545 33.340 31.823 -0.047 0.000 0.988 307 V HN 0.684 nan 8.190 nan 0.000 0.469 308 L N 5.478 126.672 121.223 -0.047 0.000 2.372 308 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 308 L C -1.115 175.711 176.870 -0.074 0.000 0.988 308 L CA 0.032 54.907 54.840 0.057 0.000 0.833 308 L CB 1.196 43.268 42.059 0.023 0.000 1.236 308 L HN 0.431 nan 8.230 nan 0.000 0.410 309 F N 3.231 123.237 119.950 0.093 0.000 2.408 309 F HA 0.468 4.994 4.527 -0.000 0.000 0.344 309 F C 0.640 176.507 175.800 0.112 0.000 1.112 309 F CA -0.229 57.826 58.000 0.091 0.000 1.096 309 F CB 1.368 40.381 39.000 0.021 0.000 1.129 309 F HN 0.400 nan 8.300 nan 0.000 0.486 310 Q N 2.893 122.892 119.800 0.332 0.000 2.456 310 Q HA 0.518 4.858 4.340 -0.000 0.000 0.234 310 Q C -0.136 176.004 176.000 0.233 0.000 1.061 310 Q CA -0.244 55.722 55.803 0.273 0.000 0.896 310 Q CB 1.025 29.971 28.738 0.347 0.000 1.233 310 Q HN 0.992 nan 8.270 nan 0.000 0.506 311 G N 1.438 110.347 108.800 0.181 0.000 2.484 311 G HA2 0.134 4.094 3.960 -0.000 0.000 0.685 311 G HA3 0.134 4.094 3.960 -0.000 0.000 0.685 311 G C -0.898 174.054 174.900 0.086 0.000 1.294 311 G CA -0.363 44.813 45.100 0.127 0.000 0.879 311 G HN 0.559 nan 8.290 nan 0.000 0.646 312 A N 0.226 123.063 122.820 0.028 0.000 2.897 312 A HA 0.819 5.139 4.320 -0.000 0.000 0.230 312 A C 0.919 178.485 177.584 -0.031 0.000 0.896 312 A CA 1.063 53.068 52.037 -0.054 0.000 1.114 312 A CB -0.056 18.913 19.000 -0.053 0.000 1.230 312 A HN 2.226 nan 8.150 nan 0.000 0.481 313 G N -0.651 108.165 108.800 0.026 0.000 2.940 313 G HA2 0.435 4.395 3.960 -0.000 0.000 0.164 313 G HA3 0.435 4.395 3.960 -0.000 0.000 0.164 313 G C 0.584 175.601 174.900 0.196 0.000 1.326 313 G CA 0.171 45.336 45.100 0.109 0.000 1.020 313 G HN 0.282 nan 8.290 nan 0.000 0.586 314 E N -0.236 120.112 120.200 0.247 0.000 2.068 314 E HA -0.289 4.061 4.350 -0.000 0.000 0.207 314 E C 2.777 179.437 176.600 0.099 0.000 1.032 314 E CA 1.618 58.102 56.400 0.141 0.000 0.839 314 E CB -0.288 29.366 29.700 -0.076 0.000 0.758 314 E HN 0.383 nan 8.360 nan 0.000 0.457 315 A N 1.405 124.268 122.820 0.071 0.000 1.858 315 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 315 A C 2.437 180.046 177.584 0.041 0.000 1.190 315 A CA 1.960 54.044 52.037 0.077 0.000 0.617 315 A CB -0.924 18.142 19.000 0.110 0.000 0.827 315 A HN 0.316 nan 8.150 nan 0.000 0.443 316 A N -0.161 122.642 122.820 -0.028 0.000 1.859 316 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 316 A C 2.199 179.442 177.584 -0.570 0.000 1.198 316 A CA 1.756 53.567 52.037 -0.377 0.000 0.629 316 A CB -0.850 17.943 19.000 -0.344 0.000 0.830 316 A HN 0.492 nan 8.150 nan 0.000 0.446 317 L N -0.757 120.301 121.223 -0.275 0.000 2.083 317 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 317 L C 2.802 179.640 176.870 -0.053 0.000 1.083 317 L CA 1.027 55.751 54.840 -0.195 0.000 0.752 317 L CB -0.793 41.235 42.059 -0.050 0.000 0.899 317 L HN 0.524 nan 8.230 nan 0.000 0.433 318 G N 0.352 109.173 108.800 0.036 0.000 2.414 318 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 318 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 318 G C 1.579 176.500 174.900 0.035 0.000 1.188 318 G CA 0.592 45.722 45.100 0.049 0.000 0.783 318 G HN 0.259 nan 8.290 nan 0.000 0.537 319 I N 1.573 122.169 120.570 0.044 0.000 2.179 319 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 319 I C 3.319 179.530 176.117 0.157 0.000 1.088 319 I CA 1.042 62.437 61.300 0.159 0.000 1.357 319 I CB -0.281 37.932 38.000 0.354 0.000 1.051 319 I HN 0.233 nan 8.210 nan 0.000 0.409 320 A N 0.709 123.482 122.820 -0.079 0.000 1.908 320 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 320 A C 2.188 179.859 177.584 0.145 0.000 1.181 320 A CA 2.056 54.056 52.037 -0.062 0.000 0.627 320 A CB -0.883 17.700 19.000 -0.695 0.000 0.818 320 A HN 0.476 nan 8.150 nan 0.000 0.445 321 N N -0.290 118.479 118.700 0.117 0.000 2.120 321 N HA -0.103 4.636 4.740 -0.000 0.000 0.188 321 N C 1.782 177.373 175.510 0.135 0.000 1.024 321 N CA 1.303 54.443 53.050 0.150 0.000 0.852 321 N CB -0.208 38.337 38.487 0.096 0.000 1.003 321 N HN 0.473 nan 8.380 nan 0.000 0.424 322 L N 1.254 122.553 121.223 0.127 0.000 2.056 322 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 322 L C 2.250 179.206 176.870 0.142 0.000 1.078 322 L CA 0.857 55.777 54.840 0.133 0.000 0.749 322 L CB -0.354 41.787 42.059 0.138 0.000 0.901 322 L HN 0.171 nan 8.230 nan 0.000 0.433 323 I N -0.547 120.122 120.570 0.165 0.000 2.151 323 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 323 I C 1.516 177.722 176.117 0.150 0.000 1.080 323 I CA 0.694 62.091 61.300 0.162 0.000 1.339 323 I CB -0.369 37.753 38.000 0.202 0.000 1.039 323 I HN -0.007 nan 8.210 nan 0.000 0.409 329 K N 1.823 122.253 120.400 0.049 0.000 2.283 329 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 329 K C 1.353 177.977 176.600 0.040 0.000 1.048 329 K CA 1.201 57.514 56.287 0.044 0.000 0.948 329 K CB 0.267 32.795 32.500 0.047 0.000 0.742 329 K HN 0.170 nan 8.250 nan 0.000 0.458 330 E N -1.405 118.821 120.200 0.044 0.000 2.285 330 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 330 E C 0.915 177.535 176.600 0.034 0.000 0.997 330 E CA 0.747 57.171 56.400 0.040 0.000 0.845 330 E CB 0.395 30.123 29.700 0.048 0.000 0.782 330 E HN 0.570 nan 8.360 nan 0.000 0.491 331 G N 0.840 109.660 108.800 0.033 0.000 2.318 331 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.172 331 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.172 331 G C 0.172 175.087 174.900 0.026 0.000 1.002 331 G CA 0.009 45.126 45.100 0.027 0.000 0.697 331 G HN 0.189 nan 8.290 nan 0.000 0.483 332 V N 2.237 122.170 119.914 0.031 0.000 3.185 332 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 332 V C 1.212 177.321 176.094 0.024 0.000 1.090 332 V CA 0.639 62.956 62.300 0.028 0.000 1.107 332 V CB 1.590 33.435 31.823 0.036 0.000 1.061 332 V HN 1.146 nan 8.190 nan 0.000 0.480 333 S N 3.728 119.437 115.700 0.016 0.000 2.610 333 S HA 0.310 4.780 4.470 -0.000 0.000 0.273 333 S C 0.848 175.454 174.600 0.010 0.000 1.274 333 S CA -0.088 58.118 58.200 0.010 0.000 1.023 333 S CB 1.383 64.583 63.200 -0.001 0.000 0.962 333 S HN 0.766 nan 8.310 nan 0.000 0.523 334 K N 1.313 121.719 120.400 0.009 0.000 2.034 334 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 334 K C 2.031 178.625 176.600 -0.010 0.000 1.051 334 K CA 2.352 58.645 56.287 0.011 0.000 0.931 334 K CB -0.607 31.898 32.500 0.008 0.000 0.715 334 K HN 0.843 nan 8.250 nan 0.000 0.446 335 E N 0.200 120.382 120.200 -0.031 0.000 2.058 335 E HA -0.251 4.098 4.350 -0.000 0.000 0.194 335 E C 1.825 178.390 176.600 -0.059 0.000 0.997 335 E CA 1.679 58.043 56.400 -0.061 0.000 0.801 335 E CB -0.070 29.593 29.700 -0.060 0.000 0.746 335 E HN 0.494 nan 8.360 nan 0.000 0.450 336 E N -0.066 120.114 120.200 -0.033 0.000 2.106 336 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 336 E C 2.012 178.608 176.600 -0.007 0.000 0.984 336 E CA 0.781 57.165 56.400 -0.026 0.000 0.806 336 E CB -0.100 29.596 29.700 -0.007 0.000 0.750 336 E HN 0.341 nan 8.360 nan 0.000 0.458 337 A N 1.134 123.964 122.820 0.018 0.000 1.877 337 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 337 A C 2.134 179.765 177.584 0.078 0.000 1.186 337 A CA 1.177 53.249 52.037 0.059 0.000 0.620 337 A CB -0.538 18.506 19.000 0.073 0.000 0.822 337 A HN 0.111 nan 8.150 nan 0.000 0.443 338 I N 0.177 120.769 120.570 0.037 0.000 2.335 338 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 338 I C 2.182 178.317 176.117 0.030 0.000 1.129 338 I CA 1.442 62.766 61.300 0.040 0.000 1.402 338 I CB -0.121 37.802 38.000 -0.128 0.000 1.069 338 I HN 0.223 nan 8.210 nan 0.000 0.424 339 K N 0.446 120.765 120.400 -0.134 0.000 2.362 339 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 339 K C 1.586 178.035 176.600 -0.251 0.000 1.046 339 K CA 0.688 56.733 56.287 -0.403 0.000 0.952 339 K CB -0.078 32.238 32.500 -0.308 0.000 0.753 339 K HN 0.405 nan 8.250 nan 0.000 0.466 340 R N 0.445 120.947 120.500 0.003 0.000 2.317 340 R HA 0.216 4.555 4.340 -0.000 0.000 0.208 340 R C 0.472 176.916 176.300 0.240 0.000 0.914 340 R CA 0.241 56.426 56.100 0.142 0.000 1.060 340 R CB 0.187 30.576 30.300 0.148 0.000 1.015 340 R HN 0.101 nan 8.270 nan 0.000 0.498 341 I N 0.654 121.356 120.570 0.221 0.000 2.378 341 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 341 I C -0.698 175.531 176.117 0.187 0.000 0.992 341 I CA -0.725 60.769 61.300 0.324 0.000 1.154 341 I CB 1.028 39.279 38.000 0.419 0.000 1.315 341 I HN -0.119 nan 8.210 nan 0.000 0.448 345 D N 2.108 122.548 120.400 0.067 0.000 2.712 345 D HA 0.448 5.088 4.640 -0.000 0.000 0.252 345 D C 1.403 177.735 176.300 0.053 0.000 1.123 345 D CA 0.119 54.152 54.000 0.055 0.000 1.109 345 D CB 0.987 41.809 40.800 0.036 0.000 1.313 345 D HN 0.584 nan 8.370 nan 0.000 0.629 346 S N -1.096 114.631 115.700 0.045 0.000 2.465 346 S HA -0.164 4.306 4.470 -0.000 0.000 0.241 346 S C 1.255 175.877 174.600 0.037 0.000 1.000 346 S CA 0.843 59.067 58.200 0.040 0.000 0.964 346 S CB -0.459 62.761 63.200 0.033 0.000 0.763 346 S HN 0.485 nan 8.310 nan 0.000 0.512 347 K N 0.815 121.237 120.400 0.036 0.000 2.352 347 K HA 0.397 4.717 4.320 -0.000 0.000 0.194 347 K C 1.007 177.631 176.600 0.041 0.000 1.038 347 K CA 0.408 56.716 56.287 0.034 0.000 1.023 347 K CB 0.579 33.097 32.500 0.030 0.000 0.840 347 K HN 0.534 nan 8.250 nan 0.000 0.519 348 G N 1.152 109.980 108.800 0.047 0.000 2.316 348 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.349 348 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.349 348 G C -1.752 173.184 174.900 0.060 0.000 1.274 348 G CA -1.010 44.122 45.100 0.053 0.000 1.018 348 G HN 0.035 nan 8.290 nan 0.000 0.486 349 L N 0.770 122.030 121.223 0.062 0.000 2.540 349 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 349 L C 0.811 177.728 176.870 0.079 0.000 1.212 349 L CA 0.114 54.997 54.840 0.071 0.000 0.893 349 L CB 0.018 42.103 42.059 0.043 0.000 1.138 349 L HN 0.416 nan 8.230 nan 0.000 0.491 350 I N 6.769 127.386 120.570 0.078 0.000 2.347 350 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 350 I C -0.169 175.981 176.117 0.054 0.000 1.090 350 I CA -0.335 60.995 61.300 0.049 0.000 1.314 350 I CB 0.351 38.362 38.000 0.019 0.000 1.423 350 I HN 0.529 nan 8.210 nan 0.000 0.503 351 V N 3.044 123.003 119.914 0.075 0.000 2.769 351 V HA 0.378 4.498 4.120 -0.000 0.000 0.312 351 V C 0.941 177.079 176.094 0.072 0.000 1.061 351 V CA -1.104 61.265 62.300 0.114 0.000 0.931 351 V CB 1.853 33.794 31.823 0.196 0.000 1.010 351 V HN 0.751 nan 8.190 nan 0.000 0.433 352 K N 2.161 122.606 120.400 0.074 0.000 2.525 352 K HA -0.121 4.199 4.320 -0.000 0.000 0.199 352 K C 1.122 177.742 176.600 0.034 0.000 1.047 352 K CA 1.907 58.219 56.287 0.042 0.000 0.930 352 K CB -0.377 32.155 32.500 0.053 0.000 0.763 352 K HN 1.150 nan 8.250 nan 0.000 0.492 353 G N -0.296 108.530 108.800 0.044 0.000 4.385 353 G HA2 0.052 4.012 3.960 -0.000 0.000 0.283 353 G HA3 0.052 4.012 3.960 -0.000 0.000 0.283 353 G C -0.195 174.723 174.900 0.030 0.000 1.020 353 G CA -0.566 44.551 45.100 0.030 0.000 0.790 353 G HN 0.006 nan 8.290 nan 0.000 0.420 357 S N -0.718 114.986 115.700 0.007 0.000 3.766 357 S HA -0.094 4.375 4.470 -0.000 0.000 0.416 357 S C -0.460 174.141 174.600 0.002 0.000 0.902 357 S CA 0.799 59.002 58.200 0.005 0.000 1.283 357 S CB -1.511 61.694 63.200 0.009 0.000 0.891 357 S HN 1.122 nan 8.310 nan 0.000 0.556 358 L N 1.667 122.888 121.223 -0.003 0.000 2.381 358 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 358 L C 0.960 177.818 176.870 -0.020 0.000 0.997 358 L CA -0.206 54.629 54.840 -0.008 0.000 0.818 358 L CB 1.859 43.914 42.059 -0.006 0.000 1.310 358 L HN 0.604 nan 8.230 nan 0.000 0.416 359 T N -0.956 113.580 114.554 -0.031 0.000 2.944 359 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 359 T C -2.008 172.661 174.700 -0.052 0.000 1.010 359 T CA -1.804 60.266 62.100 -0.050 0.000 1.025 359 T CB 1.957 70.779 68.868 -0.078 0.000 1.079 359 T HN 0.308 nan 8.240 nan 0.000 0.516 360 P HA -0.096 nan 4.420 nan 0.000 0.216 360 P C 1.184 178.457 177.300 -0.045 0.000 1.153 360 P CA 1.195 64.264 63.100 -0.053 0.000 0.858 360 P CB 0.067 31.725 31.700 -0.070 0.000 0.789 361 E N -0.469 119.666 120.200 -0.107 0.000 2.110 361 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 361 E C 1.874 178.480 176.600 0.011 0.000 0.988 361 E CA 1.198 57.523 56.400 -0.125 0.000 0.804 361 E CB -0.441 29.073 29.700 -0.310 0.000 0.745 361 E HN 0.279 nan 8.360 nan 0.000 0.458 362 K N 0.354 120.750 120.400 -0.006 0.000 2.057 362 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 362 K C 2.080 178.726 176.600 0.077 0.000 1.050 362 K CA 1.159 57.477 56.287 0.051 0.000 0.935 362 K CB -0.034 32.464 32.500 -0.002 0.000 0.715 362 K HN -0.028 nan 8.250 nan 0.000 0.439 363 E N 0.588 120.800 120.200 0.020 0.000 2.331 363 E HA -0.204 4.145 4.350 -0.000 0.000 0.199 363 E C 1.680 178.243 176.600 -0.061 0.000 1.008 363 E CA 0.965 57.353 56.400 -0.019 0.000 0.843 363 E CB -0.113 29.567 29.700 -0.033 0.000 0.761 363 E HN 0.289 nan 8.360 nan 0.000 0.507 364 H N -1.534 117.449 119.070 -0.144 0.000 2.457 364 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 364 H C 0.364 175.367 175.328 -0.541 0.000 1.064 364 H CA 1.199 57.042 56.048 -0.342 0.000 1.330 364 H CB 0.198 29.707 29.762 -0.421 0.000 1.395 364 H HN 0.254 nan 8.280 nan 0.000 0.541 365 F N -0.371 119.513 119.950 -0.109 0.000 2.668 365 F HA 0.347 4.874 4.527 -0.000 0.000 0.301 365 F C 0.912 176.291 175.800 -0.702 0.000 1.106 365 F CA -0.209 57.589 58.000 -0.337 0.000 1.289 365 F CB 0.388 39.226 39.000 -0.270 0.000 1.006 365 F HN -0.013 nan 8.300 nan 0.000 0.535 366 A N 0.858 123.525 122.820 -0.255 0.000 2.410 366 A HA 0.352 4.672 4.320 -0.000 0.000 0.292 366 A C -0.366 177.112 177.584 -0.178 0.000 1.232 366 A CA -0.114 51.795 52.037 -0.214 0.000 0.893 366 A CB -0.511 18.446 19.000 -0.073 0.000 1.131 366 A HN 0.232 nan 8.150 nan 0.000 0.530 367 H N 1.487 120.486 119.070 -0.119 0.000 2.502 367 H HA 0.265 4.821 4.556 -0.000 0.000 0.338 367 H C 0.296 175.673 175.328 0.082 0.000 1.155 367 H CA -0.876 55.088 56.048 -0.141 0.000 1.237 367 H CB 0.984 30.432 29.762 -0.523 0.000 1.534 367 H HN 0.829 nan 8.280 nan 0.000 0.523 368 E N 2.448 122.781 120.200 0.222 0.000 2.415 368 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 368 E C -0.293 176.520 176.600 0.355 0.000 1.016 368 E CA 0.254 56.779 56.400 0.208 0.000 0.924 368 E CB 0.609 30.384 29.700 0.125 0.000 0.961 368 E HN 0.607 nan 8.360 nan 0.000 0.459 369 H N 1.502 120.685 119.070 0.188 0.000 2.984 369 H HA 0.080 4.636 4.556 -0.000 0.000 0.298 369 H C -0.571 174.830 175.328 0.122 0.000 1.378 369 H CA -0.578 55.584 56.048 0.190 0.000 1.241 369 H CB 0.834 30.799 29.762 0.338 0.000 1.894 369 H HN 0.878 nan 8.280 nan 0.000 0.511 376 N N 3.051 121.773 118.700 0.037 0.000 2.468 376 N HA -0.039 4.701 4.740 -0.000 0.000 0.265 376 N C 0.879 176.409 175.510 0.035 0.000 1.199 376 N CA 0.128 53.199 53.050 0.035 0.000 0.928 376 N CB 1.169 39.673 38.487 0.028 0.000 1.059 376 N HN 0.134 nan 8.380 nan 0.000 0.467 377 L N 5.134 126.383 121.223 0.044 0.000 2.017 377 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 377 L C 2.286 179.171 176.870 0.025 0.000 1.073 377 L CA 1.979 56.846 54.840 0.046 0.000 0.745 377 L CB -0.872 41.233 42.059 0.077 0.000 0.894 377 L HN 0.803 nan 8.230 nan 0.000 0.432 378 E N -0.849 119.367 120.200 0.026 0.000 2.085 378 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 378 E C 1.700 178.314 176.600 0.022 0.000 0.994 378 E CA 1.740 58.151 56.400 0.018 0.000 0.801 378 E CB -0.124 29.585 29.700 0.015 0.000 0.743 378 E HN 0.565 nan 8.360 nan 0.000 0.453 379 D N 0.360 120.771 120.400 0.018 0.000 2.144 379 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 379 D C 2.042 178.338 176.300 -0.007 0.000 0.978 379 D CA 0.966 54.973 54.000 0.013 0.000 0.833 379 D CB -0.167 40.643 40.800 0.016 0.000 0.961 379 D HN 0.344 nan 8.370 nan 0.000 0.470 380 I N 0.449 121.011 120.570 -0.015 0.000 2.226 380 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 380 I C 2.335 178.395 176.117 -0.094 0.000 1.100 380 I CA 0.615 61.878 61.300 -0.061 0.000 1.374 380 I CB -0.166 37.808 38.000 -0.043 0.000 1.057 380 I HN -0.096 nan 8.210 nan 0.000 0.413 381 V N 0.914 120.806 119.914 -0.038 0.000 2.343 381 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 381 V C 2.420 178.532 176.094 0.030 0.000 1.051 381 V CA 1.802 64.100 62.300 -0.002 0.000 1.036 381 V CB -0.651 31.191 31.823 0.031 0.000 0.654 381 V HN 0.385 nan 8.190 nan 0.000 0.451 382 K N -0.475 119.952 120.400 0.045 0.000 2.097 382 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 382 K C 2.070 178.539 176.600 -0.218 0.000 1.050 382 K CA 1.521 57.810 56.287 0.005 0.000 0.938 382 K CB -0.254 32.283 32.500 0.062 0.000 0.718 382 K HN 0.471 nan 8.250 nan 0.000 0.442 383 D N 0.869 121.173 120.400 -0.160 0.000 2.091 383 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 383 D C 1.820 177.948 176.300 -0.287 0.000 0.980 383 D CA 0.952 54.850 54.000 -0.170 0.000 0.831 383 D CB 0.241 41.004 40.800 -0.062 0.000 0.987 383 D HN -0.014 nan 8.370 nan 0.000 0.460 384 I N 0.826 121.170 120.570 -0.378 0.000 2.439 384 I HA -0.117 4.052 4.170 -0.000 0.000 0.251 384 I C 0.784 176.663 176.117 -0.396 0.000 1.139 384 I CA 0.592 61.574 61.300 -0.530 0.000 1.438 384 I CB -0.716 36.879 38.000 -0.675 0.000 1.085 384 I HN 0.148 nan 8.210 nan 0.000 0.427 385 K N 0.968 121.130 120.400 -0.398 0.000 3.689 385 K HA -0.143 4.177 4.320 -0.000 0.000 0.276 385 K C -2.188 174.323 176.600 -0.149 0.000 0.932 385 K CA -0.093 55.909 56.287 -0.475 0.000 0.758 385 K CB -1.384 30.660 32.500 -0.759 0.000 1.500 385 K HN 0.354 nan 8.250 nan 0.000 0.448 386 P HA 0.015 nan 4.420 nan 0.000 0.276 386 P C 0.774 178.113 177.300 0.065 0.000 1.252 386 P CA -0.006 63.101 63.100 0.010 0.000 0.802 386 P CB 0.974 32.669 31.700 -0.008 0.000 1.035 387 T N -2.627 111.970 114.554 0.071 0.000 3.037 387 T HA 0.189 4.539 4.350 -0.000 0.000 0.251 387 T C 0.534 175.277 174.700 0.072 0.000 1.079 387 T CA 0.148 62.307 62.100 0.099 0.000 1.067 387 T CB -0.148 68.794 68.868 0.124 0.000 0.948 387 T HN 0.181 nan 8.240 nan 0.000 0.496 388 V N 1.795 121.705 119.914 -0.008 0.000 2.577 388 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 388 V C -0.886 175.091 176.094 -0.195 0.000 1.042 388 V CA -1.022 61.182 62.300 -0.159 0.000 0.872 388 V CB 2.234 33.895 31.823 -0.271 0.000 0.998 388 V HN 0.391 nan 8.190 nan 0.000 0.423 389 L N 6.168 127.270 121.223 -0.202 0.000 2.294 389 L HA 0.627 4.967 4.340 -0.000 0.000 0.283 389 L C -1.067 175.784 176.870 -0.031 0.000 1.015 389 L CA -0.372 54.362 54.840 -0.176 0.000 0.831 389 L CB 1.171 43.049 42.059 -0.302 0.000 1.217 389 L HN 0.586 nan 8.230 nan 0.000 0.420 390 I N 4.089 124.618 120.570 -0.067 0.000 2.389 390 I HA 0.363 4.532 4.170 -0.000 0.000 0.288 390 I C 0.550 176.847 176.117 0.299 0.000 0.999 390 I CA -0.503 60.839 61.300 0.071 0.000 1.129 390 I CB 1.848 39.657 38.000 -0.319 0.000 1.288 390 I HN 0.571 nan 8.210 nan 0.000 0.444 391 G N 5.198 114.220 108.800 0.369 0.000 2.335 391 G HA2 0.526 4.486 3.960 -0.000 0.000 0.314 391 G HA3 0.526 4.486 3.960 -0.000 0.000 0.314 391 G C -0.139 174.844 174.900 0.138 0.000 1.129 391 G CA -0.329 44.890 45.100 0.199 0.000 0.912 391 G HN 0.566 nan 8.290 nan 0.000 0.443 392 V N -0.077 119.940 119.914 0.172 0.000 2.886 392 V HA 0.681 4.800 4.120 -0.000 0.000 0.368 392 V C 0.446 176.608 176.094 0.114 0.000 1.313 392 V CA -0.006 62.380 62.300 0.144 0.000 1.491 392 V CB 0.350 32.292 31.823 0.198 0.000 1.345 392 V HN 0.987 nan 8.190 nan 0.000 0.646 393 A N 0.804 123.673 122.820 0.082 0.000 2.585 393 A HA 0.841 5.161 4.320 -0.000 0.000 0.266 393 A C 1.604 179.214 177.584 0.043 0.000 1.178 393 A CA 0.487 52.567 52.037 0.071 0.000 0.966 393 A CB 0.355 19.407 19.000 0.087 0.000 1.170 393 A HN 2.230 nan 8.150 nan 0.000 0.558 394 A N -0.175 122.661 122.820 0.027 0.000 2.826 394 A HA -0.169 4.151 4.320 -0.000 0.000 0.274 394 A C 0.140 177.730 177.584 0.010 0.000 1.443 394 A CA 1.128 53.173 52.037 0.013 0.000 0.833 394 A CB -2.268 16.741 19.000 0.016 0.000 1.023 394 A HN 0.545 nan 8.150 nan 0.000 0.600 395 I N 0.703 121.278 120.570 0.008 0.000 2.291 395 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 395 I C 1.855 177.972 176.117 0.000 0.000 1.064 395 I CA 0.660 61.969 61.300 0.015 0.000 1.269 395 I CB -0.436 37.587 38.000 0.038 0.000 1.418 395 I HN 0.479 nan 8.210 nan 0.000 0.485 396 G N 6.137 114.944 108.800 0.012 0.000 3.933 396 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.298 396 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.298 396 G C 0.912 175.817 174.900 0.008 0.000 0.858 396 G CA 0.788 45.898 45.100 0.016 0.000 0.716 396 G HN 0.806 nan 8.290 nan 0.000 1.428 397 G N -0.399 108.418 108.800 0.029 0.000 4.178 397 G HA2 0.561 4.521 3.960 -0.000 0.000 0.287 397 G HA3 0.561 4.521 3.960 -0.000 0.000 0.287 397 G C 1.139 176.087 174.900 0.081 0.000 1.293 397 G CA 0.966 46.091 45.100 0.042 0.000 1.393 397 G HN 0.983 nan 8.290 nan 0.000 0.623 398 A N 0.834 123.696 122.820 0.071 0.000 1.986 398 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 398 A C 0.869 178.698 177.584 0.407 0.000 1.171 398 A CA 0.676 52.826 52.037 0.188 0.000 0.640 398 A CB -0.319 18.788 19.000 0.179 0.000 0.811 398 A HN 0.344 nan 8.150 nan 0.000 0.451 399 F N 2.228 122.212 119.950 0.058 0.000 2.605 399 F HA 0.228 4.755 4.527 -0.000 0.000 0.352 399 F C 1.384 177.210 175.800 0.043 0.000 1.236 399 F CA -0.672 57.360 58.000 0.053 0.000 1.267 399 F CB -1.330 37.711 39.000 0.070 0.000 1.632 399 F HN 0.167 nan 8.300 nan 0.000 0.639 400 T N -1.757 112.907 114.554 0.184 0.000 2.701 400 T HA 0.051 4.401 4.350 -0.000 0.000 0.303 400 T C 1.390 176.095 174.700 0.009 0.000 1.030 400 T CA -0.457 61.688 62.100 0.076 0.000 1.010 400 T CB 0.925 69.806 68.868 0.021 0.000 1.007 400 T HN 0.513 nan 8.240 nan 0.000 0.532 401 Q N 0.286 119.984 119.800 -0.170 0.000 2.045 401 Q HA -0.231 4.108 4.340 -0.000 0.000 0.206 401 Q C 2.655 178.527 176.000 -0.214 0.000 0.991 401 Q CA 2.143 57.680 55.803 -0.443 0.000 0.851 401 Q CB -0.330 27.932 28.738 -0.794 0.000 0.911 401 Q HN 0.746 nan 8.270 nan 0.000 0.418 402 Q N 0.472 120.174 119.800 -0.162 0.000 1.967 402 Q HA -0.225 4.115 4.340 -0.000 0.000 0.210 402 Q C 2.146 178.090 176.000 -0.093 0.000 1.005 402 Q CA 1.883 57.620 55.803 -0.109 0.000 0.862 402 Q CB -0.432 28.264 28.738 -0.070 0.000 0.939 402 Q HN 0.396 nan 8.270 nan 0.000 0.417 403 I N 0.510 121.040 120.570 -0.067 0.000 2.145 403 I HA -0.332 3.838 4.170 -0.000 0.000 0.244 403 I C 2.276 178.319 176.117 -0.123 0.000 1.075 403 I CA 1.274 62.523 61.300 -0.086 0.000 1.332 403 I CB -0.358 37.597 38.000 -0.076 0.000 1.033 403 I HN 0.228 nan 8.210 nan 0.000 0.410 404 L N -0.258 120.926 121.223 -0.065 0.000 2.141 404 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 404 L C 2.592 179.423 176.870 -0.065 0.000 1.094 404 L CA 1.283 56.105 54.840 -0.030 0.000 0.763 404 L CB -0.490 41.639 42.059 0.116 0.000 0.908 404 L HN 0.313 nan 8.230 nan 0.000 0.437 405 Q N -0.484 119.264 119.800 -0.087 0.000 2.137 405 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 405 Q C 0.336 176.185 176.000 -0.251 0.000 0.960 405 Q CA 0.400 56.133 55.803 -0.118 0.000 0.847 405 Q CB 0.061 28.739 28.738 -0.100 0.000 0.915 405 Q HN 0.457 nan 8.270 nan 0.000 0.448 409 A N 0.041 122.651 122.820 -0.350 0.000 1.861 409 A HA 0.382 4.702 4.320 -0.000 0.000 0.212 409 A C 1.470 178.974 177.584 -0.135 0.000 1.199 409 A CA 1.653 53.517 52.037 -0.289 0.000 0.613 409 A CB -0.701 18.055 19.000 -0.406 0.000 0.846 409 A HN 0.691 nan 8.150 nan 0.000 0.446 410 F N 0.657 120.592 119.950 -0.024 0.000 2.780 410 F HA 0.240 4.767 4.527 -0.000 0.000 0.299 410 F C 0.297 176.082 175.800 -0.025 0.000 1.146 410 F CA -0.477 57.506 58.000 -0.028 0.000 1.428 410 F CB -0.498 38.479 39.000 -0.039 0.000 1.115 410 F HN 0.027 nan 8.300 nan 0.000 0.583 411 N N 0.420 119.169 118.700 0.081 0.000 2.258 411 N HA 0.170 4.910 4.740 -0.000 0.000 0.299 411 N C 0.590 176.112 175.510 0.020 0.000 1.047 411 N CA -0.443 52.640 53.050 0.054 0.000 0.814 411 N CB 2.305 40.824 38.487 0.053 0.000 1.413 411 N HN -0.029 nan 8.380 nan 0.000 0.478 412 K N 0.824 121.238 120.400 0.024 0.000 2.097 412 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 412 K C -0.024 176.590 176.600 0.023 0.000 1.050 412 K CA 1.154 57.452 56.287 0.018 0.000 0.938 412 K CB 0.346 32.856 32.500 0.016 0.000 0.718 412 K HN 0.312 nan 8.250 nan 0.000 0.442 413 R N 0.916 121.437 120.500 0.035 0.000 2.734 413 R HA 0.204 4.544 4.340 -0.000 0.000 0.268 413 R C -2.761 173.577 176.300 0.063 0.000 1.785 413 R CA -1.355 54.776 56.100 0.051 0.000 1.461 413 R CB 1.602 31.936 30.300 0.056 0.000 1.308 413 R HN 0.091 nan 8.270 nan 0.000 0.586 414 P HA 0.138 nan 4.420 nan 0.000 0.271 414 P C -0.182 177.153 177.300 0.059 0.000 1.218 414 P CA 0.005 63.131 63.100 0.044 0.000 0.780 414 P CB 1.199 32.905 31.700 0.011 0.000 0.901 415 I N 3.728 124.307 120.570 0.016 0.000 2.312 415 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 415 I C 0.265 176.363 176.117 -0.031 0.000 1.008 415 I CA -0.695 60.590 61.300 -0.025 0.000 1.226 415 I CB 0.829 38.713 38.000 -0.194 0.000 1.371 415 I HN 0.084 nan 8.210 nan 0.000 0.468 416 I N 6.929 127.607 120.570 0.180 0.000 2.362 416 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 416 I C -0.722 175.756 176.117 0.601 0.000 0.994 416 I CA -0.467 61.036 61.300 0.339 0.000 1.158 416 I CB 1.133 39.388 38.000 0.425 0.000 1.315 416 I HN 0.306 nan 8.210 nan 0.000 0.451 417 F N 4.772 124.839 119.950 0.195 0.000 2.366 417 F HA 0.482 5.009 4.527 -0.000 0.000 0.366 417 F C 0.671 176.530 175.800 0.098 0.000 1.096 417 F CA -1.615 56.414 58.000 0.049 0.000 1.060 417 F CB 1.558 40.578 39.000 0.034 0.000 1.282 417 F HN 0.506 nan 8.300 nan 0.000 0.450 418 A N 5.468 128.357 122.820 0.115 0.000 2.910 418 A HA 0.452 4.772 4.320 -0.000 0.000 0.316 418 A C 0.933 178.514 177.584 -0.005 0.000 1.493 418 A CA -0.197 51.850 52.037 0.017 0.000 1.150 418 A CB -0.410 18.693 19.000 0.172 0.000 1.159 418 A HN 0.818 nan 8.150 nan 0.000 0.526 419 L N 0.725 121.961 121.223 0.021 0.000 2.341 419 L HA 0.008 4.348 4.340 -0.000 0.000 0.214 419 L C 1.067 177.955 176.870 0.029 0.000 1.115 419 L CA 0.195 55.049 54.840 0.023 0.000 0.820 419 L CB -0.385 41.722 42.059 0.081 0.000 0.944 419 L HN 0.498 nan 8.230 nan 0.000 0.452 420 S N 1.139 116.851 115.700 0.020 0.000 2.552 420 S HA 0.073 4.543 4.470 -0.000 0.000 0.289 420 S C 0.191 174.799 174.600 0.013 0.000 1.304 420 S CA -0.046 58.164 58.200 0.017 0.000 1.063 420 S CB 0.211 63.411 63.200 0.001 0.000 0.848 420 S HN 0.270 nan 8.310 nan 0.000 0.499 421 N N 3.003 121.701 118.700 -0.003 0.000 2.292 421 N HA 0.536 5.275 4.740 -0.000 0.000 0.303 421 N C -2.581 172.907 175.510 -0.038 0.000 1.140 421 N CA -1.500 51.531 53.050 -0.032 0.000 0.788 421 N CB 1.843 40.290 38.487 -0.067 0.000 1.361 421 N HN 0.294 nan 8.380 nan 0.000 0.489 422 P HA 0.193 nan 4.420 nan 0.000 0.312 422 P C 0.480 177.757 177.300 -0.037 0.000 1.308 422 P CA -0.067 62.993 63.100 -0.067 0.000 0.743 422 P CB 0.491 32.144 31.700 -0.079 0.000 1.364 423 T N -0.113 114.404 114.554 -0.063 0.000 2.680 423 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 423 T C 1.907 176.632 174.700 0.042 0.000 1.033 423 T CA 2.771 64.846 62.100 -0.042 0.000 1.152 423 T CB -1.336 67.445 68.868 -0.146 0.000 0.859 423 T HN 0.657 nan 8.240 nan 0.000 0.452 424 S N 0.772 116.483 115.700 0.018 0.000 2.440 424 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 424 S C 1.741 176.363 174.600 0.037 0.000 1.010 424 S CA 1.066 59.286 58.200 0.034 0.000 0.972 424 S CB -0.222 62.989 63.200 0.017 0.000 0.774 424 S HN 0.257 nan 8.310 nan 0.000 0.501 425 K N 1.510 121.927 120.400 0.028 0.000 2.367 425 K HA 0.515 4.835 4.320 -0.000 0.000 0.194 425 K C 0.521 177.134 176.600 0.021 0.000 1.027 425 K CA 0.345 56.643 56.287 0.019 0.000 1.075 425 K CB 0.064 32.568 32.500 0.005 0.000 0.845 425 K HN 0.486 nan 8.250 nan 0.000 0.529 426 A N 1.268 124.129 122.820 0.068 0.000 2.545 426 A HA 0.011 4.331 4.320 -0.000 0.000 0.253 426 A C 0.651 178.231 177.584 -0.007 0.000 1.074 426 A CA -0.025 52.067 52.037 0.093 0.000 0.760 426 A CB 0.117 19.302 19.000 0.308 0.000 1.005 426 A HN 0.235 nan 8.150 nan 0.000 0.506 427 E N 0.382 120.478 120.200 -0.172 0.000 2.284 427 E HA -0.120 4.230 4.350 -0.000 0.000 0.200 427 E C 0.701 177.176 176.600 -0.208 0.000 1.008 427 E CA 1.711 57.863 56.400 -0.414 0.000 0.829 427 E CB -0.562 28.355 29.700 -1.305 0.000 0.744 427 E HN 1.032 nan 8.360 nan 0.000 0.491 428 C N -4.915 114.337 119.300 -0.081 0.000 3.197 428 C HA 0.486 4.946 4.460 -0.000 0.000 0.343 428 C C -0.055 174.784 174.990 -0.251 0.000 1.291 428 C CA -1.176 57.803 59.018 -0.065 0.000 1.191 428 C CB 1.097 28.849 27.740 0.020 0.000 1.444 428 C HN 0.012 nan 8.230 nan 0.000 0.468 429 T N 1.105 115.391 114.554 -0.446 0.000 2.874 429 T HA 0.593 4.943 4.350 -0.000 0.000 0.281 429 T C 1.405 175.348 174.700 -1.263 0.000 0.994 429 T CA 0.335 61.862 62.100 -0.956 0.000 1.015 429 T CB 1.461 70.020 68.868 -0.515 0.000 1.028 429 T HN 1.432 nan 8.240 nan 0.000 0.523 430 A N 1.012 122.936 122.820 -1.493 0.000 1.873 430 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 430 A C 2.203 179.261 177.584 -0.877 0.000 1.186 430 A CA 1.149 52.407 52.037 -1.298 0.000 0.616 430 A CB -0.497 18.188 19.000 -0.525 0.000 0.823 430 A HN 0.801 nan 8.150 nan 0.000 0.442 431 E N 0.084 119.976 120.200 -0.513 0.000 2.049 431 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 431 E C 2.207 178.535 176.600 -0.454 0.000 1.007 431 E CA 1.748 57.956 56.400 -0.321 0.000 0.809 431 E CB -0.497 29.080 29.700 -0.205 0.000 0.749 431 E HN 0.788 nan 8.360 nan 0.000 0.450 432 Q N 0.238 119.719 119.800 -0.532 0.000 2.061 432 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 432 Q C 2.296 177.904 176.000 -0.654 0.000 0.984 432 Q CA 0.990 56.403 55.803 -0.651 0.000 0.846 432 Q CB -0.231 28.317 28.738 -0.318 0.000 0.902 432 Q HN 0.206 nan 8.270 nan 0.000 0.421 433 L N 0.141 120.986 121.223 -0.630 0.000 1.970 433 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 433 L C 1.953 178.623 176.870 -0.333 0.000 1.071 433 L CA 2.023 56.543 54.840 -0.533 0.000 0.751 433 L CB -0.932 40.530 42.059 -0.996 0.000 0.889 433 L HN 0.403 nan 8.230 nan 0.000 0.432 434 Y N -0.005 120.104 120.300 -0.319 0.000 2.352 434 Y HA -0.269 4.281 4.550 -0.000 0.000 0.292 434 Y C 2.796 178.568 175.900 -0.212 0.000 1.136 434 Y CA 1.166 59.143 58.100 -0.205 0.000 1.227 434 Y CB -0.030 38.324 38.460 -0.177 0.000 0.991 434 Y HN 0.312 nan 8.280 nan 0.000 0.545 435 K N -0.050 120.222 120.400 -0.213 0.000 2.044 435 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 435 K C 1.096 177.607 176.600 -0.148 0.000 1.049 435 K CA 1.233 57.356 56.287 -0.272 0.000 0.945 435 K CB -0.217 31.959 32.500 -0.540 0.000 0.724 435 K HN 0.182 nan 8.250 nan 0.000 0.440 436 Y N 0.633 120.912 120.300 -0.035 0.000 2.529 436 Y HA 0.036 4.586 4.550 -0.000 0.000 0.290 436 Y C 1.617 177.492 175.900 -0.042 0.000 1.177 436 Y CA 0.802 58.877 58.100 -0.042 0.000 1.305 436 Y CB -0.288 38.140 38.460 -0.054 0.000 1.047 436 Y HN 0.203 nan 8.280 nan 0.000 0.522 437 T N -3.581 111.018 114.554 0.074 0.000 3.174 437 T HA 0.198 4.548 4.350 -0.000 0.000 0.269 437 T C 0.206 174.930 174.700 0.041 0.000 1.017 437 T CA -0.226 61.902 62.100 0.046 0.000 0.899 437 T CB -0.476 68.423 68.868 0.050 0.000 1.077 437 T HN 0.287 nan 8.240 nan 0.000 0.552 438 E N 0.837 121.061 120.200 0.039 0.000 2.269 438 E HA -0.204 4.145 4.350 -0.000 0.000 0.223 438 E C 1.100 177.709 176.600 0.015 0.000 1.244 438 E CA 0.457 56.871 56.400 0.022 0.000 0.713 438 E CB -1.866 27.842 29.700 0.014 0.000 1.178 438 E HN 0.943 nan 8.360 nan 0.000 0.370 439 G N -0.254 108.565 108.800 0.031 0.000 2.186 439 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.266 439 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.266 439 G C 0.797 175.707 174.900 0.017 0.000 0.982 439 G CA 0.883 45.980 45.100 -0.006 0.000 0.670 439 G HN 0.451 nan 8.290 nan 0.000 0.533 440 R N 0.164 120.699 120.500 0.058 0.000 2.265 440 R HA 0.247 4.587 4.340 -0.000 0.000 0.194 440 R C 1.771 178.136 176.300 0.108 0.000 0.931 440 R CA 0.362 56.497 56.100 0.059 0.000 1.032 440 R CB 0.329 30.648 30.300 0.033 0.000 0.980 440 R HN 0.361 nan 8.270 nan 0.000 0.497 441 G N 1.393 110.289 108.800 0.160 0.000 2.398 441 G HA2 0.247 4.207 3.960 -0.000 0.000 0.246 441 G HA3 0.247 4.207 3.960 -0.000 0.000 0.246 441 G C -0.179 174.898 174.900 0.297 0.000 1.289 441 G CA -0.392 44.820 45.100 0.188 0.000 0.869 441 G HN 0.085 nan 8.290 nan 0.000 0.543 442 I N 2.147 122.868 120.570 0.251 0.000 2.291 442 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 442 I C -0.502 175.838 176.117 0.372 0.000 1.050 442 I CA -0.431 61.044 61.300 0.291 0.000 1.245 442 I CB 0.757 38.870 38.000 0.190 0.000 1.405 442 I HN 0.314 nan 8.210 nan 0.000 0.478 443 F N 6.366 126.439 119.950 0.204 0.000 2.470 443 F HA 0.842 5.368 4.527 -0.000 0.000 0.329 443 F C -0.173 175.714 175.800 0.146 0.000 1.072 443 F CA -0.573 57.496 58.000 0.115 0.000 0.989 443 F CB 1.591 40.467 39.000 -0.207 0.000 1.193 443 F HN 0.456 nan 8.300 nan 0.000 0.481 444 A N 2.531 124.757 122.820 -0.990 0.000 2.577 444 A HA 0.666 4.986 4.320 -0.000 0.000 0.297 444 A C -1.449 175.441 177.584 -1.157 0.000 1.060 444 A CA -0.126 51.414 52.037 -0.829 0.000 0.697 444 A CB 1.042 19.657 19.000 -0.642 0.000 1.281 444 A HN 1.183 nan 8.150 nan 0.000 0.402 445 S N -0.072 115.256 115.700 -0.620 0.000 2.618 445 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 445 S C 0.820 175.364 174.600 -0.094 0.000 1.138 445 S CA -0.052 57.980 58.200 -0.280 0.000 0.844 445 S CB 1.300 64.566 63.200 0.110 0.000 1.127 445 S HN 1.906 nan 8.310 nan 0.000 0.474 446 G N 0.530 109.318 108.800 -0.021 0.000 2.430 446 G HA2 0.227 4.187 3.960 -0.000 0.000 0.216 446 G HA3 0.227 4.187 3.960 -0.000 0.000 0.216 446 G C 0.291 175.198 174.900 0.012 0.000 1.146 446 G CA 0.256 45.353 45.100 -0.004 0.000 0.793 446 G HN 0.707 nan 8.290 nan 0.000 0.537 447 S N 1.332 117.040 115.700 0.014 0.000 2.608 447 S HA 0.530 5.000 4.470 -0.000 0.000 0.291 447 S C -2.566 171.957 174.600 -0.128 0.000 1.146 447 S CA -1.028 57.127 58.200 -0.075 0.000 1.043 447 S CB 2.382 65.493 63.200 -0.149 0.000 1.037 447 S HN 0.084 nan 8.310 nan 0.000 0.520 448 P HA 0.294 nan 4.420 nan 0.000 0.271 448 P C -1.274 175.784 177.300 -0.404 0.000 1.216 448 P CA -0.018 63.003 63.100 -0.132 0.000 0.776 448 P CB 0.203 31.869 31.700 -0.057 0.000 0.881 449 F N 0.618 120.631 119.950 0.105 0.000 2.576 449 F HA 0.271 4.798 4.527 -0.000 0.000 0.313 449 F C 0.755 176.600 175.800 0.075 0.000 1.078 449 F CA -0.664 57.390 58.000 0.090 0.000 0.921 449 F CB 1.606 40.680 39.000 0.122 0.000 1.232 449 F HN 0.157 nan 8.300 nan 0.000 0.459 450 D N 2.358 122.887 120.400 0.215 0.000 2.358 450 D HA 0.229 4.869 4.640 -0.000 0.000 0.244 450 D C -2.239 174.106 176.300 0.076 0.000 1.163 450 D CA -0.969 53.096 54.000 0.109 0.000 0.945 450 D CB 0.544 41.380 40.800 0.060 0.000 1.152 450 D HN 0.102 nan 8.370 nan 0.000 0.451 451 P HA 0.019 nan 4.420 nan 0.000 0.268 451 P C -0.679 176.552 177.300 -0.115 0.000 1.208 451 P CA -0.038 62.920 63.100 -0.236 0.000 0.777 451 P CB 0.609 31.920 31.700 -0.647 0.000 0.875 452 V N 2.213 122.077 119.914 -0.083 0.000 2.540 452 V HA 0.306 4.426 4.120 -0.000 0.000 0.302 452 V C -0.031 176.007 176.094 -0.092 0.000 1.035 452 V CA -0.322 61.967 62.300 -0.019 0.000 0.873 452 V CB 2.034 33.957 31.823 0.166 0.000 0.992 452 V HN 0.454 nan 8.190 nan 0.000 0.428 453 T N 6.502 121.011 114.554 -0.075 0.000 2.753 453 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 453 T C 0.085 174.743 174.700 -0.070 0.000 0.981 453 T CA -0.258 61.796 62.100 -0.077 0.000 0.956 453 T CB 0.348 69.183 68.868 -0.054 0.000 0.936 453 T HN 0.347 nan 8.240 nan 0.000 0.463 454 L N 4.645 125.811 121.223 -0.095 0.000 2.476 454 L HA 0.183 4.523 4.340 -0.000 0.000 0.264 454 L C -1.085 175.752 176.870 -0.055 0.000 1.224 454 L CA -1.806 52.982 54.840 -0.087 0.000 0.821 454 L CB 0.059 42.045 42.059 -0.122 0.000 1.101 454 L HN 0.360 nan 8.230 nan 0.000 0.488 455 P HA -0.180 nan 4.420 nan 0.000 0.218 455 P C 1.605 178.889 177.300 -0.027 0.000 1.148 455 P CA 1.260 64.342 63.100 -0.029 0.000 0.822 455 P CB 0.138 31.825 31.700 -0.022 0.000 0.784 456 S N -1.308 114.371 115.700 -0.034 0.000 2.500 456 S HA 0.031 4.501 4.470 -0.000 0.000 0.239 456 S C 1.768 176.352 174.600 -0.026 0.000 0.989 456 S CA 1.312 59.495 58.200 -0.029 0.000 0.951 456 S CB -1.325 61.854 63.200 -0.035 0.000 0.759 456 S HN 0.311 nan 8.310 nan 0.000 0.523 457 G N 0.080 108.863 108.800 -0.029 0.000 2.234 457 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 457 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 457 G C -0.071 174.815 174.900 -0.024 0.000 0.997 457 G CA 0.254 45.341 45.100 -0.022 0.000 0.623 457 G HN 0.749 nan 8.290 nan 0.000 0.514 458 Q N 1.267 121.046 119.800 -0.035 0.000 2.314 458 Q HA 0.508 4.848 4.340 -0.000 0.000 0.258 458 Q C -0.542 175.427 176.000 -0.053 0.000 0.954 458 Q CA 0.369 56.153 55.803 -0.032 0.000 0.890 458 Q CB 0.448 29.161 28.738 -0.041 0.000 1.210 458 Q HN 0.226 nan 8.270 nan 0.000 0.410 459 T N 5.040 119.585 114.554 -0.014 0.000 2.749 459 T HA 0.426 4.775 4.350 -0.000 0.000 0.287 459 T C -0.312 174.384 174.700 -0.008 0.000 0.970 459 T CA -0.475 61.598 62.100 -0.046 0.000 0.980 459 T CB 0.328 69.186 68.868 -0.017 0.000 0.924 459 T HN 0.450 nan 8.240 nan 0.000 0.456 460 L N 3.460 124.610 121.223 -0.123 0.000 2.309 460 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 460 L C -0.859 176.024 176.870 0.021 0.000 1.036 460 L CA -1.054 53.767 54.840 -0.033 0.000 0.806 460 L CB 0.987 42.835 42.059 -0.352 0.000 1.220 460 L HN 0.648 nan 8.230 nan 0.000 0.429 461 Y N 3.459 123.836 120.300 0.127 0.000 2.717 461 Y HA 0.247 4.797 4.550 -0.000 0.000 0.329 461 Y C -1.883 174.161 175.900 0.240 0.000 1.017 461 Y CA -2.950 55.252 58.100 0.171 0.000 1.275 461 Y CB 0.262 38.792 38.460 0.117 0.000 1.109 461 Y HN 0.340 nan 8.280 nan 0.000 0.511 462 P HA 0.003 nan 4.420 nan 0.000 0.263 462 P C 0.547 178.044 177.300 0.329 0.000 1.195 462 P CA 0.352 63.707 63.100 0.425 0.000 0.762 462 P CB 1.094 33.092 31.700 0.496 0.000 0.799 463 G N 2.932 111.893 108.800 0.269 0.000 2.507 463 G HA2 0.237 4.196 3.960 -0.000 0.000 0.271 463 G HA3 0.237 4.196 3.960 -0.000 0.000 0.271 463 G C -0.685 174.345 174.900 0.217 0.000 1.189 463 G CA -0.463 44.808 45.100 0.286 0.000 0.859 463 G HN 0.588 nan 8.290 nan 0.000 0.542 464 Q N 0.622 120.549 119.800 0.211 0.000 2.430 464 Q HA 0.460 4.800 4.340 -0.000 0.000 0.245 464 Q C 0.385 176.291 176.000 -0.157 0.000 1.021 464 Q CA -0.685 55.161 55.803 0.072 0.000 0.867 464 Q CB 0.667 29.476 28.738 0.118 0.000 1.210 464 Q HN 0.565 nan 8.270 nan 0.000 0.487 465 G N 4.399 113.048 108.800 -0.253 0.000 2.621 465 G HA2 0.114 4.074 3.960 -0.000 0.000 0.306 465 G HA3 0.114 4.074 3.960 -0.000 0.000 0.306 465 G C -0.601 174.189 174.900 -0.183 0.000 0.893 465 G CA -0.235 44.601 45.100 -0.440 0.000 1.486 465 G HN 0.609 nan 8.290 nan 0.000 0.477 466 N N 1.634 120.276 118.700 -0.097 0.000 2.329 466 N HA 0.100 4.840 4.740 -0.000 0.000 0.282 466 N C 0.817 176.395 175.510 0.113 0.000 1.198 466 N CA -0.791 52.297 53.050 0.064 0.000 0.790 466 N CB 1.375 39.945 38.487 0.139 0.000 1.579 466 N HN 0.140 nan 8.380 nan 0.000 0.475 467 N N 0.854 119.691 118.700 0.228 0.000 2.182 467 N HA -0.161 4.579 4.740 -0.000 0.000 0.192 467 N C 1.198 176.730 175.510 0.037 0.000 1.007 467 N CA 1.289 54.525 53.050 0.310 0.000 0.873 467 N CB -0.290 38.573 38.487 0.627 0.000 0.998 467 N HN 0.494 nan 8.380 nan 0.000 0.436 468 S N 0.358 116.002 115.700 -0.094 0.000 2.428 468 S HA -0.175 4.295 4.470 -0.000 0.000 0.240 468 S C 1.573 175.775 174.600 -0.664 0.000 1.036 468 S CA 0.995 58.804 58.200 -0.651 0.000 1.009 468 S CB -0.432 62.473 63.200 -0.491 0.000 0.803 468 S HN 0.488 nan 8.310 nan 0.000 0.486 469 Y N 0.158 120.261 120.300 -0.328 0.000 2.519 469 Y HA 0.032 4.582 4.550 -0.000 0.000 0.287 469 Y C 2.018 177.786 175.900 -0.220 0.000 1.128 469 Y CA 0.320 58.265 58.100 -0.257 0.000 1.282 469 Y CB 0.239 38.561 38.460 -0.230 0.000 1.027 469 Y HN 0.108 nan 8.280 nan 0.000 0.551 470 V N -1.462 118.398 119.914 -0.089 0.000 2.721 470 V HA -0.144 3.976 4.120 -0.000 0.000 0.236 470 V C 1.844 177.894 176.094 -0.074 0.000 1.116 470 V CA 0.846 63.130 62.300 -0.027 0.000 1.148 470 V CB -0.902 30.996 31.823 0.126 0.000 0.886 470 V HN 0.339 nan 8.190 nan 0.000 0.490 471 F N 1.650 121.644 119.950 0.074 0.000 2.202 471 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 471 F C -0.364 175.321 175.800 -0.193 0.000 1.082 471 F CA 1.204 59.251 58.000 0.079 0.000 1.313 471 F CB -2.606 36.590 39.000 0.327 0.000 1.024 471 F HN 0.254 nan 8.300 nan 0.000 0.495 472 P HA 0.007 nan 4.420 nan 0.000 0.215 472 P C 2.106 179.237 177.300 -0.282 0.000 1.157 472 P CA 2.274 65.130 63.100 -0.408 0.000 0.859 472 P CB -0.376 31.074 31.700 -0.418 0.000 0.786 473 G N -0.373 108.299 108.800 -0.215 0.000 2.408 473 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 473 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 473 G C 1.605 176.423 174.900 -0.137 0.000 1.150 473 G CA 0.580 45.591 45.100 -0.147 0.000 0.776 473 G HN 0.114 nan 8.290 nan 0.000 0.542 474 V N 1.684 121.512 119.914 -0.142 0.000 2.287 474 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 474 V C 3.330 179.363 176.094 -0.102 0.000 1.053 474 V CA 2.100 64.302 62.300 -0.164 0.000 1.027 474 V CB -0.975 30.704 31.823 -0.241 0.000 0.646 474 V HN 0.477 nan 8.190 nan 0.000 0.447 475 A N -0.434 122.327 122.820 -0.099 0.000 1.865 475 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 475 A C 2.305 179.849 177.584 -0.067 0.000 1.191 475 A CA 2.037 54.026 52.037 -0.079 0.000 0.623 475 A CB -0.696 18.078 19.000 -0.378 0.000 0.826 475 A HN 0.451 nan 8.150 nan 0.000 0.444 476 L N -0.728 120.427 121.223 -0.113 0.000 2.081 476 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 476 L C 2.560 179.392 176.870 -0.064 0.000 1.080 476 L CA 1.696 56.486 54.840 -0.083 0.000 0.754 476 L CB -0.785 41.215 42.059 -0.098 0.000 0.893 476 L HN 0.520 nan 8.230 nan 0.000 0.433 477 G N -1.016 107.743 108.800 -0.069 0.000 2.434 477 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 477 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 477 G C 1.535 176.412 174.900 -0.038 0.000 1.202 477 G CA 0.841 45.909 45.100 -0.054 0.000 0.788 477 G HN 0.253 nan 8.290 nan 0.000 0.539 478 V N 1.487 121.377 119.914 -0.040 0.000 2.252 478 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 478 V C 2.833 178.929 176.094 0.004 0.000 1.056 478 V CA 1.890 64.179 62.300 -0.019 0.000 1.022 478 V CB -0.546 31.293 31.823 0.026 0.000 0.641 478 V HN 0.399 nan 8.190 nan 0.000 0.445 479 I N -0.001 120.583 120.570 0.023 0.000 2.208 479 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 479 I C 2.584 178.730 176.117 0.049 0.000 1.097 479 I CA 1.812 63.134 61.300 0.036 0.000 1.363 479 I CB -0.473 37.549 38.000 0.037 0.000 1.051 479 I HN 0.281 nan 8.210 nan 0.000 0.413 480 S N 0.340 116.065 115.700 0.042 0.000 2.368 480 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 480 S C 2.035 176.798 174.600 0.271 0.000 1.030 480 S CA 1.719 59.991 58.200 0.119 0.000 0.999 480 S CB -0.365 62.840 63.200 0.009 0.000 0.844 480 S HN 0.733 nan 8.310 nan 0.000 0.459 481 C N 0.231 119.599 119.300 0.114 0.000 2.735 481 C HA 0.643 5.102 4.460 -0.000 0.000 0.271 481 C C 1.638 176.544 174.990 -0.139 0.000 1.281 481 C CA -0.165 58.833 59.018 -0.033 0.000 1.719 481 C CB -0.805 26.791 27.740 -0.240 0.000 2.024 481 C HN 0.631 nan 8.230 nan 0.000 0.566 482 G N 1.241 110.005 108.800 -0.060 0.000 2.212 482 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.255 482 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.255 482 G C -0.332 174.511 174.900 -0.096 0.000 1.062 482 G CA 0.234 45.301 45.100 -0.055 0.000 0.815 482 G HN 0.906 nan 8.290 nan 0.000 0.497 483 L N 0.028 121.187 121.223 -0.107 0.000 2.584 483 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 483 L C 1.668 178.476 176.870 -0.103 0.000 1.195 483 L CA 0.997 55.772 54.840 -0.110 0.000 0.920 483 L CB 0.185 42.191 42.059 -0.089 0.000 1.173 483 L HN 0.332 nan 8.230 nan 0.000 0.489 484 K N 3.778 124.081 120.400 -0.161 0.000 2.097 484 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 484 K C -0.105 176.145 176.600 -0.584 0.000 1.050 484 K CA 1.103 57.169 56.287 -0.368 0.000 0.938 484 K CB -0.050 32.200 32.500 -0.417 0.000 0.718 484 K HN 0.614 nan 8.250 nan 0.000 0.442 485 H N -1.085 118.015 119.070 0.050 0.000 2.930 485 H HA 0.328 4.883 4.556 -0.000 0.000 0.371 485 H C -0.884 174.485 175.328 0.069 0.000 1.169 485 H CA -0.872 55.223 56.048 0.077 0.000 1.157 485 H CB 1.467 31.267 29.762 0.063 0.000 1.789 485 H HN -0.103 nan 8.280 nan 0.000 0.547 486 I N 1.786 122.501 120.570 0.242 0.000 2.328 486 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 486 I C 1.080 177.316 176.117 0.199 0.000 1.012 486 I CA -0.462 60.929 61.300 0.153 0.000 1.195 486 I CB 1.273 39.370 38.000 0.162 0.000 1.350 486 I HN 0.517 nan 8.210 nan 0.000 0.464 487 G N 3.452 112.326 108.800 0.124 0.000 2.504 487 G HA2 0.130 4.090 3.960 -0.000 0.000 0.288 487 G HA3 0.130 4.090 3.960 -0.000 0.000 0.288 487 G C 0.467 175.500 174.900 0.222 0.000 1.182 487 G CA -0.381 44.812 45.100 0.155 0.000 0.894 487 G HN 0.627 nan 8.290 nan 0.000 0.521 488 D N 0.234 120.789 120.400 0.259 0.000 2.218 488 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 488 D C 1.947 178.403 176.300 0.261 0.000 0.976 488 D CA 1.295 55.505 54.000 0.350 0.000 0.853 488 D CB 0.101 41.028 40.800 0.212 0.000 0.939 488 D HN 0.599 nan 8.370 nan 0.000 0.481 489 D N 1.103 121.584 120.400 0.134 0.000 2.149 489 D HA -0.125 4.514 4.640 -0.000 0.000 0.198 489 D C 2.224 178.530 176.300 0.010 0.000 0.990 489 D CA 0.451 54.495 54.000 0.074 0.000 0.839 489 D CB -0.626 40.202 40.800 0.047 0.000 0.948 489 D HN 0.144 nan 8.370 nan 0.000 0.460 490 V N 0.634 120.497 119.914 -0.084 0.000 2.324 490 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 490 V C 2.355 178.228 176.094 -0.368 0.000 1.060 490 V CA 1.606 63.734 62.300 -0.287 0.000 1.042 490 V CB -0.802 30.723 31.823 -0.496 0.000 0.650 490 V HN 0.059 nan 8.190 nan 0.000 0.450 491 F N -0.979 118.958 119.950 -0.021 0.000 2.206 491 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 491 F C 2.053 177.862 175.800 0.015 0.000 1.090 491 F CA 1.175 59.164 58.000 -0.017 0.000 1.323 491 F CB -0.520 38.476 39.000 -0.007 0.000 1.028 491 F HN 0.095 nan 8.300 nan 0.000 0.492 492 L N -0.028 121.300 121.223 0.175 0.000 2.056 492 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 492 L C 2.288 179.200 176.870 0.071 0.000 1.078 492 L CA 1.974 56.888 54.840 0.124 0.000 0.749 492 L CB -1.107 41.016 42.059 0.105 0.000 0.901 492 L HN 0.067 nan 8.230 nan 0.000 0.433 493 T N -1.255 113.318 114.554 0.031 0.000 2.708 493 T HA -0.184 4.165 4.350 -0.000 0.000 0.266 493 T C 1.728 176.428 174.700 0.000 0.000 1.037 493 T CA 1.959 64.062 62.100 0.005 0.000 1.146 493 T CB -0.628 68.225 68.868 -0.026 0.000 0.865 493 T HN 0.422 nan 8.240 nan 0.000 0.435 494 T N 2.096 116.638 114.554 -0.020 0.000 2.720 494 T HA -0.075 4.274 4.350 -0.000 0.000 0.268 494 T C 2.411 177.134 174.700 0.039 0.000 1.037 494 T CA 1.212 63.305 62.100 -0.013 0.000 1.144 494 T CB -0.607 68.237 68.868 -0.039 0.000 0.864 494 T HN 0.460 nan 8.240 nan 0.000 0.444 495 A N 1.720 124.584 122.820 0.074 0.000 1.940 495 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 495 A C 2.201 179.821 177.584 0.060 0.000 1.176 495 A CA 1.666 53.757 52.037 0.091 0.000 0.631 495 A CB -0.486 18.584 19.000 0.116 0.000 0.814 495 A HN 0.634 nan 8.150 nan 0.000 0.446 496 E N -0.353 119.874 120.200 0.045 0.000 2.107 496 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 496 E C 1.959 178.572 176.600 0.020 0.000 0.982 496 E CA 1.028 57.446 56.400 0.030 0.000 0.809 496 E CB -0.324 29.393 29.700 0.028 0.000 0.756 496 E HN 0.391 nan 8.360 nan 0.000 0.459 497 V N 1.992 121.916 119.914 0.018 0.000 2.255 497 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 497 V C 2.321 178.424 176.094 0.016 0.000 1.051 497 V CA 1.679 63.986 62.300 0.012 0.000 1.018 497 V CB -0.446 31.379 31.823 0.003 0.000 0.641 497 V HN 0.255 nan 8.190 nan 0.000 0.445 498 I N 0.359 120.945 120.570 0.025 0.000 2.127 498 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 498 I C 2.717 178.838 176.117 0.006 0.000 1.075 498 I CA 1.726 63.043 61.300 0.028 0.000 1.334 498 I CB -0.725 37.304 38.000 0.049 0.000 1.040 498 I HN 0.312 nan 8.210 nan 0.000 0.405 499 A N 0.040 122.861 122.820 0.002 0.000 1.940 499 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 499 A C 2.209 179.781 177.584 -0.020 0.000 1.176 499 A CA 1.749 53.769 52.037 -0.027 0.000 0.631 499 A CB -0.729 18.259 19.000 -0.019 0.000 0.814 499 A HN 0.508 nan 8.150 nan 0.000 0.446 500 Q N -0.759 119.038 119.800 -0.005 0.000 2.364 500 Q HA -0.115 4.225 4.340 -0.000 0.000 0.209 500 Q C 0.999 176.997 176.000 -0.003 0.000 0.977 500 Q CA 1.062 56.863 55.803 -0.002 0.000 0.885 500 Q CB 0.062 28.802 28.738 0.004 0.000 0.941 500 Q HN 0.586 nan 8.270 nan 0.000 0.464 501 E N -0.405 119.794 120.200 -0.002 0.000 2.479 501 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 501 E C -0.359 176.239 176.600 -0.003 0.000 1.049 501 E CA 0.101 56.503 56.400 0.003 0.000 0.870 501 E CB 0.612 30.321 29.700 0.016 0.000 0.944 501 E HN 0.044 nan 8.360 nan 0.000 0.492 502 V N 2.864 122.768 119.914 -0.017 0.000 2.408 502 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 502 V C 0.765 176.847 176.094 -0.020 0.000 1.047 502 V CA -0.473 61.811 62.300 -0.027 0.000 0.937 502 V CB 0.963 32.750 31.823 -0.060 0.000 0.999 502 V HN 0.126 nan 8.190 nan 0.000 0.472 503 S N 3.074 118.765 115.700 -0.015 0.000 2.645 503 S HA 0.272 4.742 4.470 -0.000 0.000 0.266 503 S C 1.007 175.599 174.600 -0.013 0.000 1.258 503 S CA -0.116 58.077 58.200 -0.013 0.000 0.990 503 S CB 1.476 64.668 63.200 -0.013 0.000 0.967 503 S HN 0.705 nan 8.310 nan 0.000 0.556 504 E N 0.590 120.784 120.200 -0.010 0.000 2.072 504 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 504 E C 1.907 178.502 176.600 -0.008 0.000 0.985 504 E CA 1.906 58.301 56.400 -0.007 0.000 0.801 504 E CB -0.425 29.272 29.700 -0.005 0.000 0.750 504 E HN 0.854 nan 8.360 nan 0.000 0.452 505 E N 0.046 120.238 120.200 -0.013 0.000 2.058 505 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 505 E C 1.767 178.353 176.600 -0.022 0.000 0.997 505 E CA 1.600 57.988 56.400 -0.019 0.000 0.801 505 E CB -0.234 29.450 29.700 -0.027 0.000 0.746 505 E HN 0.414 nan 8.360 nan 0.000 0.450 506 N N -0.043 118.644 118.700 -0.023 0.000 2.025 506 N HA -0.202 4.538 4.740 -0.000 0.000 0.194 506 N C 1.847 177.359 175.510 0.004 0.000 1.044 506 N CA 1.120 54.159 53.050 -0.018 0.000 0.851 506 N CB -0.189 38.291 38.487 -0.013 0.000 1.036 506 N HN 0.078 nan 8.380 nan 0.000 0.422 507 L N 1.796 123.019 121.223 -0.000 0.000 2.043 507 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 507 L C 2.176 179.059 176.870 0.023 0.000 1.075 507 L CA 1.661 56.506 54.840 0.009 0.000 0.752 507 L CB -0.811 41.248 42.059 0.001 0.000 0.891 507 L HN 0.242 nan 8.230 nan 0.000 0.432 508 Q N -1.131 118.678 119.800 0.015 0.000 2.364 508 Q HA -0.176 4.163 4.340 -0.000 0.000 0.207 508 Q C 1.701 177.719 176.000 0.030 0.000 0.970 508 Q CA 1.136 56.949 55.803 0.016 0.000 0.888 508 Q CB -0.019 28.723 28.738 0.007 0.000 0.951 508 Q HN 0.604 nan 8.270 nan 0.000 0.469 509 E N -1.084 119.144 120.200 0.047 0.000 2.447 509 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 509 E C 0.718 177.408 176.600 0.151 0.000 1.028 509 E CA 0.353 56.818 56.400 0.108 0.000 0.876 509 E CB 0.655 30.403 29.700 0.081 0.000 0.885 509 E HN 0.440 nan 8.360 nan 0.000 0.500 510 G N 2.118 110.987 108.800 0.114 0.000 2.134 510 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.209 510 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.209 510 G C -0.051 174.961 174.900 0.187 0.000 0.993 510 G CA -0.427 44.767 45.100 0.156 0.000 0.669 510 G HN 0.084 nan 8.290 nan 0.000 0.519 511 R N -0.075 120.504 120.500 0.131 0.000 2.202 511 R HA 0.575 4.915 4.340 -0.000 0.000 0.334 511 R C 1.308 177.604 176.300 -0.006 0.000 1.036 511 R CA -0.548 55.615 56.100 0.105 0.000 0.878 511 R CB 0.711 31.068 30.300 0.095 0.000 1.067 511 R HN 0.230 nan 8.270 nan 0.000 0.457 512 L N 2.940 124.101 121.223 -0.104 0.000 2.592 512 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 512 L C -0.373 176.076 176.870 -0.702 0.000 1.127 512 L CA 0.347 54.961 54.840 -0.377 0.000 0.884 512 L CB 0.134 41.904 42.059 -0.482 0.000 1.065 512 L HN 0.571 nan 8.230 nan 0.000 0.457 513 Y N -0.795 119.427 120.300 -0.129 0.000 2.524 513 Y HA 0.408 4.958 4.550 -0.000 0.000 0.347 513 Y C -2.221 173.588 175.900 -0.151 0.000 1.005 513 Y CA -2.776 55.151 58.100 -0.288 0.000 1.025 513 Y CB 1.326 39.415 38.460 -0.617 0.000 1.275 513 Y HN -0.213 nan 8.280 nan 0.000 0.460 514 P HA 0.082 nan 4.420 nan 0.000 0.269 514 P C -2.684 174.722 177.300 0.177 0.000 1.209 514 P CA -1.252 61.897 63.100 0.082 0.000 0.776 514 P CB 0.229 31.975 31.700 0.076 0.000 0.876 515 P HA -0.063 nan 4.420 nan 0.000 0.261 515 P C 1.221 178.605 177.300 0.140 0.000 1.173 515 P CA 0.113 63.282 63.100 0.116 0.000 0.760 515 P CB 0.137 31.859 31.700 0.038 0.000 0.783 516 L N 5.587 126.892 121.223 0.136 0.000 2.129 516 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 516 L C 2.117 178.987 176.870 0.001 0.000 1.087 516 L CA 1.699 56.566 54.840 0.045 0.000 0.757 516 L CB -0.783 41.282 42.059 0.010 0.000 0.896 516 L HN 0.228 nan 8.230 nan 0.000 0.434 517 V N -0.856 119.066 119.914 0.014 0.000 3.241 517 V HA -0.174 3.946 4.120 -0.000 0.000 0.269 517 V C 2.034 178.127 176.094 -0.002 0.000 1.151 517 V CA 1.791 64.088 62.300 -0.003 0.000 1.158 517 V CB -0.632 31.189 31.823 -0.004 0.000 0.764 517 V HN 0.818 nan 8.190 nan 0.000 0.508 518 T N -3.703 110.861 114.554 0.017 0.000 3.054 518 T HA 0.067 4.417 4.350 -0.000 0.000 0.255 518 T C 1.643 176.355 174.700 0.019 0.000 1.035 518 T CA 0.421 62.532 62.100 0.019 0.000 0.941 518 T CB 0.045 68.933 68.868 0.034 0.000 1.026 518 T HN 0.261 nan 8.240 nan 0.000 0.533 519 I N 2.204 122.773 120.570 -0.001 0.000 2.236 519 I HA -0.234 3.935 4.170 -0.000 0.000 0.249 519 I C 2.366 178.451 176.117 -0.052 0.000 1.102 519 I CA 1.700 62.975 61.300 -0.042 0.000 1.365 519 I CB -0.352 37.544 38.000 -0.173 0.000 1.051 519 I HN 0.321 nan 8.210 nan 0.000 0.420 520 Q N -0.714 119.057 119.800 -0.048 0.000 2.124 520 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 520 Q C 2.239 178.218 176.000 -0.035 0.000 0.977 520 Q CA 1.394 57.168 55.803 -0.047 0.000 0.850 520 Q CB -0.227 28.488 28.738 -0.037 0.000 0.901 520 Q HN 0.555 nan 8.270 nan 0.000 0.429 521 Q N -0.103 119.685 119.800 -0.020 0.000 2.172 521 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 521 Q C 2.163 178.158 176.000 -0.007 0.000 0.964 521 Q CA 0.860 56.654 55.803 -0.014 0.000 0.855 521 Q CB 0.081 28.815 28.738 -0.007 0.000 0.918 521 Q HN 0.253 nan 8.270 nan 0.000 0.444 522 V N 0.418 120.337 119.914 0.008 0.000 2.343 522 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 522 V C 2.292 178.385 176.094 -0.002 0.000 1.051 522 V CA 1.854 64.169 62.300 0.025 0.000 1.036 522 V CB -0.591 31.283 31.823 0.085 0.000 0.654 522 V HN 0.251 nan 8.190 nan 0.000 0.451 523 S N 0.118 115.799 115.700 -0.030 0.000 2.382 523 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 523 S C 1.884 176.449 174.600 -0.058 0.000 1.027 523 S CA 1.618 59.780 58.200 -0.064 0.000 0.991 523 S CB -0.408 62.732 63.200 -0.100 0.000 0.823 523 S HN 0.451 nan 8.310 nan 0.000 0.469 524 L N 1.799 122.993 121.223 -0.047 0.000 2.046 524 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 524 L C 1.950 178.801 176.870 -0.031 0.000 1.077 524 L CA 1.842 56.655 54.840 -0.045 0.000 0.747 524 L CB -0.593 41.442 42.059 -0.039 0.000 0.896 524 L HN 0.005 nan 8.230 nan 0.000 0.432 525 K N -0.342 120.045 120.400 -0.021 0.000 2.057 525 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 525 K C 2.015 178.604 176.600 -0.018 0.000 1.049 525 K CA 1.750 58.030 56.287 -0.012 0.000 0.931 525 K CB -0.299 32.199 32.500 -0.004 0.000 0.714 525 K HN 0.381 nan 8.250 nan 0.000 0.440 526 I N -0.057 120.496 120.570 -0.028 0.000 2.202 526 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 526 I C 2.204 178.288 176.117 -0.054 0.000 1.091 526 I CA 1.204 62.478 61.300 -0.043 0.000 1.368 526 I CB -0.359 37.608 38.000 -0.055 0.000 1.058 526 I HN 0.167 nan 8.210 nan 0.000 0.410 527 A N 0.356 123.142 122.820 -0.056 0.000 1.902 527 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 527 A C 2.426 179.998 177.584 -0.020 0.000 1.181 527 A CA 1.734 53.740 52.037 -0.052 0.000 0.623 527 A CB -0.955 18.008 19.000 -0.062 0.000 0.818 527 A HN 0.248 nan 8.150 nan 0.000 0.443 528 V N -0.175 119.735 119.914 -0.007 0.000 2.358 528 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 528 V C 2.685 178.795 176.094 0.027 0.000 1.047 528 V CA 2.333 64.648 62.300 0.026 0.000 1.035 528 V CB -0.732 31.104 31.823 0.022 0.000 0.658 528 V HN 0.630 nan 8.190 nan 0.000 0.452 529 R N 0.385 120.887 120.500 0.004 0.000 2.092 529 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 529 R C 1.991 178.285 176.300 -0.010 0.000 1.119 529 R CA 1.660 57.760 56.100 0.001 0.000 0.970 529 R CB -0.646 29.648 30.300 -0.011 0.000 0.864 529 R HN 0.491 nan 8.270 nan 0.000 0.440 530 I N 0.161 120.710 120.570 -0.035 0.000 2.226 530 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 530 I C 2.193 178.284 176.117 -0.043 0.000 1.100 530 I CA 1.288 62.550 61.300 -0.064 0.000 1.374 530 I CB -0.413 37.525 38.000 -0.103 0.000 1.057 530 I HN 0.308 nan 8.210 nan 0.000 0.413 531 A N 0.895 123.716 122.820 0.001 0.000 1.877 531 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 531 A C 2.303 179.957 177.584 0.117 0.000 1.186 531 A CA 1.643 53.707 52.037 0.046 0.000 0.620 531 A CB -0.477 18.629 19.000 0.176 0.000 0.822 531 A HN 0.298 nan 8.150 nan 0.000 0.443 532 K N -0.518 119.955 120.400 0.121 0.000 2.020 532 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 532 K C 1.994 178.651 176.600 0.096 0.000 1.050 532 K CA 1.614 57.978 56.287 0.129 0.000 0.929 532 K CB -0.240 32.302 32.500 0.071 0.000 0.714 532 K HN 0.382 nan 8.250 nan 0.000 0.443 533 E N 0.493 120.715 120.200 0.037 0.000 2.077 533 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 533 E C 2.037 178.634 176.600 -0.005 0.000 0.989 533 E CA 1.249 57.659 56.400 0.015 0.000 0.800 533 E CB -0.379 29.315 29.700 -0.010 0.000 0.746 533 E HN 0.343 nan 8.360 nan 0.000 0.452 534 A N 0.572 123.353 122.820 -0.065 0.000 1.883 534 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 534 A C 2.097 179.575 177.584 -0.177 0.000 1.186 534 A CA 1.588 53.525 52.037 -0.167 0.000 0.624 534 A CB -0.969 17.847 19.000 -0.308 0.000 0.822 534 A HN 0.253 nan 8.150 nan 0.000 0.444 535 Y N -0.448 119.842 120.300 -0.017 0.000 2.242 535 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 535 Y C 2.546 178.469 175.900 0.038 0.000 1.137 535 Y CA 1.505 59.605 58.100 -0.000 0.000 1.181 535 Y CB -0.378 38.059 38.460 -0.039 0.000 0.989 535 Y HN 0.353 nan 8.280 nan 0.000 0.527 536 R N 0.632 121.228 120.500 0.160 0.000 2.080 536 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 536 R C 1.240 177.589 176.300 0.081 0.000 1.137 536 R CA 1.917 58.080 56.100 0.105 0.000 0.943 536 R CB -0.309 30.034 30.300 0.071 0.000 0.846 536 R HN 0.280 nan 8.270 nan 0.000 0.431 537 N N 1.326 120.060 118.700 0.056 0.000 2.449 537 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 537 N C -0.451 175.091 175.510 0.053 0.000 1.161 537 N CA 0.295 53.372 53.050 0.045 0.000 0.863 537 N CB 0.021 38.525 38.487 0.028 0.000 0.980 537 N HN 0.304 nan 8.380 nan 0.000 0.458 538 N N 0.335 119.082 118.700 0.079 0.000 2.721 538 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 538 N C 0.284 175.836 175.510 0.070 0.000 1.072 538 N CA 1.245 54.361 53.050 0.110 0.000 0.710 538 N CB -1.500 37.047 38.487 0.100 0.000 0.993 538 N HN 0.439 nan 8.380 nan 0.000 0.547 539 T N -3.969 110.590 114.554 0.009 0.000 3.069 539 T HA 0.513 4.863 4.350 -0.000 0.000 0.252 539 T C 0.866 175.516 174.700 -0.082 0.000 1.053 539 T CA 0.263 62.354 62.100 -0.014 0.000 0.964 539 T CB 0.607 69.468 68.868 -0.012 0.000 1.005 539 T HN 0.457 nan 8.240 nan 0.000 0.532 540 A N 0.801 123.525 122.820 -0.160 0.000 2.272 540 A HA 0.739 5.059 4.320 -0.000 0.000 0.275 540 A C 1.041 178.569 177.584 -0.094 0.000 1.096 540 A CA -0.529 51.298 52.037 -0.351 0.000 0.822 540 A CB 0.715 19.088 19.000 -1.046 0.000 1.088 540 A HN 0.264 nan 8.150 nan 0.000 0.495 541 S N -1.339 114.281 115.700 -0.134 0.000 2.653 541 S HA 0.093 4.563 4.470 -0.000 0.000 0.259 541 S C 0.333 174.983 174.600 0.084 0.000 1.076 541 S CA 0.146 58.396 58.200 0.083 0.000 1.051 541 S CB 0.297 63.519 63.200 0.037 0.000 0.994 541 S HN 0.733 nan 8.310 nan 0.000 0.552 542 T N 3.116 117.596 114.554 -0.125 0.000 2.738 542 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 542 T C -1.118 173.443 174.700 -0.231 0.000 0.913 542 T CA 0.557 62.614 62.100 -0.072 0.000 1.103 542 T CB -0.171 68.687 68.868 -0.016 0.000 0.880 542 T HN 0.169 nan 8.240 nan 0.000 0.526 543 Y N 2.316 122.652 120.300 0.059 0.000 2.581 543 Y HA 0.487 5.036 4.550 -0.000 0.000 0.345 543 Y C -1.642 174.242 175.900 -0.026 0.000 1.036 543 Y CA -2.310 55.805 58.100 0.026 0.000 1.042 543 Y CB 0.818 39.305 38.460 0.045 0.000 1.289 543 Y HN 0.490 nan 8.280 nan 0.000 0.471 544 P HA 0.057 nan 4.420 nan 0.000 0.272 544 P C -1.167 176.078 177.300 -0.091 0.000 1.230 544 P CA -0.636 62.536 63.100 0.119 0.000 0.788 544 P CB 0.878 32.596 31.700 0.029 0.000 0.949 545 Q N 1.441 121.143 119.800 -0.163 0.000 2.313 545 Q HA 0.190 4.530 4.340 -0.000 0.000 0.266 545 Q C -2.011 173.696 176.000 -0.487 0.000 0.989 545 Q CA -1.484 53.950 55.803 -0.615 0.000 0.890 545 Q CB 0.092 28.331 28.738 -0.832 0.000 1.200 545 Q HN 0.270 nan 8.270 nan 0.000 0.396 546 P HA -0.018 nan 4.420 nan 0.000 0.268 546 P C -0.478 176.669 177.300 -0.255 0.000 1.205 546 P CA 0.166 63.030 63.100 -0.394 0.000 0.771 546 P CB 0.683 32.104 31.700 -0.466 0.000 0.858 547 E N 0.572 120.681 120.200 -0.152 0.000 2.152 547 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 547 E C 0.212 176.773 176.600 -0.065 0.000 0.983 547 E CA 0.944 57.283 56.400 -0.101 0.000 0.818 547 E CB 0.153 29.814 29.700 -0.066 0.000 0.758 547 E HN 0.438 nan 8.360 nan 0.000 0.467 548 D N -0.316 120.064 120.400 -0.033 0.000 2.375 548 D HA 0.109 4.749 4.640 -0.000 0.000 0.259 548 D C 0.773 177.110 176.300 0.062 0.000 1.235 548 D CA -0.172 53.833 54.000 0.008 0.000 0.924 548 D CB 0.704 41.515 40.800 0.018 0.000 1.143 548 D HN -0.033 nan 8.370 nan 0.000 0.529 549 L N 1.732 122.994 121.223 0.065 0.000 2.042 549 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 549 L C 2.338 179.306 176.870 0.164 0.000 1.076 549 L CA 0.960 55.901 54.840 0.169 0.000 0.749 549 L CB -0.164 41.978 42.059 0.138 0.000 0.893 549 L HN 0.438 nan 8.230 nan 0.000 0.432 550 E N 0.673 120.922 120.200 0.082 0.000 2.058 550 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 550 E C 2.167 178.786 176.600 0.033 0.000 0.997 550 E CA 1.666 58.090 56.400 0.040 0.000 0.801 550 E CB 0.054 29.767 29.700 0.023 0.000 0.746 550 E HN 0.454 nan 8.360 nan 0.000 0.450 551 A N 0.514 123.368 122.820 0.056 0.000 1.930 551 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 551 A C 2.054 179.686 177.584 0.080 0.000 1.175 551 A CA 1.227 53.294 52.037 0.050 0.000 0.627 551 A CB -0.833 18.198 19.000 0.051 0.000 0.815 551 A HN 0.417 nan 8.150 nan 0.000 0.443 552 F N 1.002 120.944 119.950 -0.013 0.000 2.075 552 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 552 F C 1.873 177.673 175.800 -0.000 0.000 1.113 552 F CA 1.701 59.696 58.000 -0.009 0.000 1.218 552 F CB -0.479 38.514 39.000 -0.012 0.000 0.984 552 F HN 0.173 nan 8.300 nan 0.000 0.472 553 I N 1.266 121.585 120.570 -0.418 0.000 2.315 553 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 553 I C 2.672 178.617 176.117 -0.286 0.000 1.117 553 I CA 1.529 62.526 61.300 -0.505 0.000 1.404 553 I CB -0.608 37.252 38.000 -0.233 0.000 1.071 553 I HN 0.223 nan 8.210 nan 0.000 0.419 554 R N 1.151 121.559 120.500 -0.154 0.000 2.148 554 R HA -0.105 4.234 4.340 -0.000 0.000 0.227 554 R C 2.012 178.251 176.300 -0.101 0.000 1.103 554 R CA 1.681 57.720 56.100 -0.101 0.000 0.983 554 R CB -0.657 29.610 30.300 -0.055 0.000 0.874 554 R HN 0.385 nan 8.270 nan 0.000 0.451 555 S N -0.582 115.050 115.700 -0.114 0.000 2.558 555 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 555 S C 1.612 176.150 174.600 -0.104 0.000 0.975 555 S CA 0.246 58.400 58.200 -0.077 0.000 0.912 555 S CB 0.479 63.668 63.200 -0.019 0.000 0.776 555 S HN 0.392 nan 8.310 nan 0.000 0.526 556 Q N 0.855 120.538 119.800 -0.195 0.000 2.356 556 Q HA 0.351 4.691 4.340 -0.000 0.000 0.205 556 Q C -0.029 175.915 176.000 -0.094 0.000 0.901 556 Q CA -0.014 55.681 55.803 -0.180 0.000 0.938 556 Q CB 0.404 28.918 28.738 -0.374 0.000 1.081 556 Q HN 0.451 nan 8.270 nan 0.000 0.517 557 V N 1.633 121.497 119.914 -0.083 0.000 2.811 557 V HA -0.012 4.108 4.120 -0.000 0.000 0.302 557 V C 0.073 176.187 176.094 0.034 0.000 1.063 557 V CA -0.539 61.745 62.300 -0.027 0.000 1.088 557 V CB 0.233 32.030 31.823 -0.043 0.000 0.982 557 V HN 0.233 nan 8.190 nan 0.000 0.485 558 Y N 3.015 123.270 120.300 -0.075 0.000 2.497 558 Y HA 0.296 4.846 4.550 -0.000 0.000 0.334 558 Y C 0.625 176.479 175.900 -0.076 0.000 1.199 558 Y CA 0.484 58.539 58.100 -0.074 0.000 1.425 558 Y CB 0.892 39.287 38.460 -0.109 0.000 1.291 558 Y HN 0.643 nan 8.280 nan 0.000 0.562 559 S N 3.386 118.716 115.700 -0.616 0.000 2.472 559 S HA 0.253 4.723 4.470 -0.000 0.000 0.303 559 S C 0.663 174.745 174.600 -0.862 0.000 1.099 559 S CA -0.443 57.430 58.200 -0.544 0.000 1.077 559 S CB 1.515 64.527 63.200 -0.314 0.000 1.031 559 S HN 0.893 nan 8.310 nan 0.000 0.487 560 T N 2.918 117.158 114.554 -0.524 0.000 3.067 560 T HA 0.064 4.414 4.350 -0.000 0.000 0.261 560 T C -0.141 174.330 174.700 -0.381 0.000 1.110 560 T CA 0.529 62.383 62.100 -0.411 0.000 1.113 560 T CB -0.329 68.413 68.868 -0.209 0.000 0.917 560 T HN 0.612 nan 8.240 nan 0.000 0.499 561 D N 0.666 120.871 120.400 -0.324 0.000 2.372 561 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 561 D C -0.079 176.096 176.300 -0.209 0.000 1.121 561 D CA 0.009 53.846 54.000 -0.272 0.000 0.898 561 D CB 0.432 41.134 40.800 -0.162 0.000 1.202 561 D HN 0.381 nan 8.370 nan 0.000 0.428 562 Y N 0.656 120.905 120.300 -0.085 0.000 2.357 562 Y HA 0.064 4.613 4.550 -0.000 0.000 0.340 562 Y C 1.459 177.312 175.900 -0.079 0.000 1.260 562 Y CA -0.417 57.646 58.100 -0.061 0.000 1.425 562 Y CB 0.687 39.126 38.460 -0.035 0.000 1.326 562 Y HN 0.140 nan 8.280 nan 0.000 0.580 563 N N -0.003 118.742 118.700 0.075 0.000 2.485 563 N HA 0.224 4.964 4.740 -0.000 0.000 0.280 563 N C -1.330 174.087 175.510 -0.155 0.000 1.205 563 N CA -0.528 52.441 53.050 -0.136 0.000 0.959 563 N CB 1.543 39.831 38.487 -0.332 0.000 1.206 563 N HN 0.508 nan 8.380 nan 0.000 0.545 564 C N 1.170 120.367 119.300 -0.171 0.000 2.307 564 C HA 0.431 4.891 4.460 -0.000 0.000 0.340 564 C C 0.820 175.709 174.990 -0.169 0.000 1.275 564 C CA -0.545 58.444 59.018 -0.049 0.000 1.811 564 C CB -1.748 25.989 27.740 -0.004 0.000 2.372 564 C HN 0.643 nan 8.230 nan 0.000 0.531 565 F N 4.105 124.108 119.950 0.087 0.000 2.732 565 F HA 0.202 4.729 4.527 -0.000 0.000 0.303 565 F C 1.050 176.890 175.800 0.066 0.000 1.110 565 F CA 0.016 58.077 58.000 0.101 0.000 1.355 565 F CB -0.273 38.839 39.000 0.186 0.000 1.081 565 F HN 0.335 nan 8.300 nan 0.000 0.565 566 V N 1.109 121.119 119.914 0.159 0.000 2.715 566 V HA 0.368 4.488 4.120 -0.000 0.000 0.299 566 V C 0.763 176.897 176.094 0.066 0.000 1.054 566 V CA -1.210 61.149 62.300 0.099 0.000 1.077 566 V CB 0.644 32.507 31.823 0.066 0.000 0.972 566 V HN 0.213 nan 8.190 nan 0.000 0.484 567 A N 2.944 125.796 122.820 0.053 0.000 2.498 567 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 567 A C 0.406 178.019 177.584 0.048 0.000 1.068 567 A CA -0.185 51.877 52.037 0.041 0.000 0.766 567 A CB -0.189 18.823 19.000 0.019 0.000 1.003 567 A HN 0.938 nan 8.150 nan 0.000 0.497 568 D N 1.892 122.333 120.400 0.069 0.000 2.441 568 D HA 0.253 4.892 4.640 -0.000 0.000 0.243 568 D C 0.401 176.798 176.300 0.161 0.000 1.257 568 D CA 0.634 54.709 54.000 0.125 0.000 1.027 568 D CB -0.137 40.754 40.800 0.153 0.000 1.084 568 D HN 0.510 nan 8.370 nan 0.000 0.514 569 S N 3.071 118.837 115.700 0.111 0.000 2.508 569 S HA 0.686 5.156 4.470 -0.000 0.000 0.284 569 S C -0.568 174.126 174.600 0.156 0.000 1.192 569 S CA -0.739 57.478 58.200 0.029 0.000 1.070 569 S CB 0.818 64.007 63.200 -0.018 0.000 1.004 569 S HN 0.425 nan 8.310 nan 0.000 0.493 570 Y N -1.742 118.553 120.300 -0.008 0.000 2.641 570 Y HA 0.688 5.238 4.550 -0.000 0.000 0.333 570 Y C -0.524 175.387 175.900 0.019 0.000 1.174 570 Y CA -1.111 57.004 58.100 0.025 0.000 1.057 570 Y CB 0.827 39.326 38.460 0.064 0.000 1.322 570 Y HN 0.652 nan 8.280 nan 0.000 0.457 571 T N 1.362 116.023 114.554 0.178 0.000 2.934 571 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 571 T C -1.065 173.862 174.700 0.379 0.000 1.005 571 T CA -0.171 62.001 62.100 0.119 0.000 1.041 571 T CB 0.459 69.384 68.868 0.094 0.000 1.042 571 T HN 0.554 nan 8.240 nan 0.000 0.505 572 W N 2.239 123.563 121.300 0.040 0.000 2.481 572 W HA 0.513 5.173 4.660 -0.000 0.000 0.369 572 W C -1.642 174.900 176.519 0.039 0.000 1.235 572 W CA -1.931 55.450 57.345 0.060 0.000 1.344 572 W CB -0.821 28.657 29.460 0.030 0.000 1.360 572 W HN 0.601 nan 8.180 nan 0.000 0.658 573 P HA -0.138 nan 4.420 nan 0.000 0.299 573 P C 0.623 178.008 177.300 0.142 0.000 1.423 573 P CA 0.847 64.030 63.100 0.139 0.000 0.867 573 P CB 0.474 32.218 31.700 0.074 0.000 1.610 574 E N -1.291 118.967 120.200 0.097 0.000 2.399 574 E HA -0.077 4.273 4.350 -0.000 0.000 0.206 574 E C 1.600 178.245 176.600 0.075 0.000 0.812 574 E CA -0.095 56.353 56.400 0.080 0.000 1.138 574 E CB -0.053 29.679 29.700 0.054 0.000 1.140 574 E HN 0.312 nan 8.360 nan 0.000 0.536 575 E N 1.412 121.652 120.200 0.066 0.000 2.158 575 E HA 0.018 4.367 4.350 -0.000 0.000 0.191 575 E C 0.753 177.402 176.600 0.080 0.000 0.982 575 E CA 0.713 57.147 56.400 0.057 0.000 0.823 575 E CB -0.289 29.434 29.700 0.039 0.000 0.766 575 E HN 0.179 nan 8.360 nan 0.000 0.468 579 V N 2.360 122.281 119.914 0.011 0.000 2.370 579 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 579 V C 0.104 176.203 176.094 0.009 0.000 1.029 579 V CA -0.446 61.857 62.300 0.005 0.000 0.870 579 V CB 1.121 32.941 31.823 -0.005 0.000 0.984 579 V HN 0.812 nan 8.190 nan 0.000 0.451 580 K N 0.000 120.407 120.400 0.011 0.000 2.780 580 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 580 K CA 0.000 56.294 56.287 0.011 0.000 0.838 580 K CB 0.000 32.510 32.500 0.016 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543