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_O 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 0.000 176.613 176.600 0.022 0.000 0.988 23 K CA 0.000 56.304 56.287 0.029 0.000 0.838 23 K CB 0.000 32.529 32.500 0.049 0.000 1.064 24 K N 0.735 121.110 120.400 -0.042 0.000 2.658 24 K HA 0.708 5.028 4.320 -0.000 0.000 0.293 24 K C -1.014 175.496 176.600 -0.150 0.000 1.026 24 K CA -0.600 55.643 56.287 -0.072 0.000 0.871 24 K CB 1.788 34.261 32.500 -0.045 0.000 1.524 24 K HN 1.004 nan 8.250 nan 0.000 0.400 25 G N 0.178 108.890 108.800 -0.148 0.000 2.698 25 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.225 25 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.225 25 G C 0.214 175.000 174.900 -0.189 0.000 1.345 25 G CA 0.397 45.403 45.100 -0.157 0.000 0.871 25 G HN 0.860 nan 8.290 nan 0.000 0.540 26 Y N -1.252 119.007 120.300 -0.069 0.000 2.384 26 Y HA 0.082 4.632 4.550 -0.000 0.000 0.289 26 Y C 2.283 178.155 175.900 -0.047 0.000 1.152 26 Y CA 1.821 59.881 58.100 -0.066 0.000 1.258 26 Y CB -0.464 37.965 38.460 -0.052 0.000 0.979 26 Y HN 0.596 nan 8.280 nan 0.000 0.549 27 E N 0.923 120.739 120.200 -0.641 0.000 2.265 27 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 27 E C 1.943 178.463 176.600 -0.134 0.000 0.996 27 E CA 1.159 57.333 56.400 -0.377 0.000 0.832 27 E CB -0.233 29.188 29.700 -0.465 0.000 0.756 27 E HN 0.465 nan 8.360 nan 0.000 0.491 28 V N 0.185 120.025 119.914 -0.122 0.000 2.453 28 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 28 V C 2.175 178.275 176.094 0.011 0.000 1.048 28 V CA 1.300 63.574 62.300 -0.043 0.000 1.049 28 V CB -0.405 31.351 31.823 -0.112 0.000 0.672 28 V HN 0.302 nan 8.190 nan 0.000 0.457 29 L N -0.409 120.815 121.223 0.002 0.000 2.275 29 L HA -0.090 4.249 4.340 -0.000 0.000 0.215 29 L C 2.490 179.390 176.870 0.049 0.000 1.119 29 L CA 1.349 56.219 54.840 0.050 0.000 0.790 29 L CB -0.440 41.644 42.059 0.041 0.000 0.919 29 L HN 0.255 nan 8.230 nan 0.000 0.443 30 R N -0.938 119.588 120.500 0.044 0.000 2.300 30 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 30 R C 0.218 176.535 176.300 0.029 0.000 0.920 30 R CA -0.041 56.083 56.100 0.039 0.000 1.046 30 R CB 0.112 30.446 30.300 0.058 0.000 0.984 30 R HN 0.079 nan 8.270 nan 0.000 0.493 31 D N 1.637 122.062 120.400 0.040 0.000 2.428 31 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 31 D C -1.571 174.777 176.300 0.080 0.000 1.123 31 D CA -2.447 51.589 54.000 0.060 0.000 0.869 31 D CB 1.543 42.392 40.800 0.083 0.000 1.032 31 D HN -0.064 nan 8.370 nan 0.000 0.506 32 P HA -0.198 nan 4.420 nan 0.000 0.219 32 P C 1.269 178.636 177.300 0.112 0.000 1.146 32 P CA 0.987 64.125 63.100 0.063 0.000 0.808 32 P CB 0.084 31.801 31.700 0.027 0.000 0.779 33 H N -0.089 118.997 119.070 0.027 0.000 2.495 33 H HA 0.068 4.624 4.556 -0.000 0.000 0.287 33 H C 1.706 177.073 175.328 0.065 0.000 1.033 33 H CA 0.846 56.888 56.048 -0.010 0.000 1.307 33 H CB 0.108 29.748 29.762 -0.204 0.000 1.401 33 H HN 0.145 nan 8.280 nan 0.000 0.555 34 L N -0.307 120.994 121.223 0.130 0.000 2.467 34 L HA 0.061 4.401 4.340 -0.000 0.000 0.213 34 L C 1.168 178.083 176.870 0.075 0.000 1.053 34 L CA -0.054 54.917 54.840 0.219 0.000 0.847 34 L CB -0.123 42.122 42.059 0.311 0.000 1.075 34 L HN 0.112 nan 8.230 nan 0.000 0.479 35 N N 1.966 120.690 118.700 0.039 0.000 2.301 35 N HA -0.109 4.631 4.740 -0.000 0.000 0.267 35 N C 0.280 175.614 175.510 -0.294 0.000 1.304 35 N CA 0.367 53.399 53.050 -0.030 0.000 0.851 35 N CB 0.589 39.091 38.487 0.024 0.000 1.070 35 N HN 0.265 nan 8.380 nan 0.000 0.483 36 K N 2.754 122.681 120.400 -0.788 0.000 2.355 36 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 36 K C 0.940 177.137 176.600 -0.672 0.000 1.039 36 K CA 0.196 55.774 56.287 -1.183 0.000 1.075 36 K CB 0.591 31.844 32.500 -2.077 0.000 0.870 36 K HN 0.838 nan 8.250 nan 0.000 0.540 40 F N 2.685 122.572 119.950 -0.106 0.000 2.504 40 F HA 0.326 4.853 4.527 -0.000 0.000 0.369 40 F C 1.318 177.200 175.800 0.136 0.000 1.082 40 F CA 0.653 58.609 58.000 -0.072 0.000 1.216 40 F CB 0.944 39.863 39.000 -0.135 0.000 1.108 40 F HN 0.074 nan 8.300 nan 0.000 0.554 41 T N 4.879 119.631 114.554 0.330 0.000 2.795 41 T HA -0.050 4.300 4.350 -0.000 0.000 0.314 41 T C 1.445 176.280 174.700 0.226 0.000 1.069 41 T CA -0.360 61.875 62.100 0.226 0.000 1.071 41 T CB 0.721 69.651 68.868 0.103 0.000 0.988 41 T HN 0.634 nan 8.240 nan 0.000 0.543 42 L N 1.208 122.428 121.223 -0.005 0.000 2.046 42 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 42 L C 2.640 179.470 176.870 -0.068 0.000 1.077 42 L CA 1.685 56.526 54.840 0.000 0.000 0.747 42 L CB -0.309 41.576 42.059 -0.290 0.000 0.896 42 L HN 0.796 nan 8.230 nan 0.000 0.432 43 E N -0.258 119.899 120.200 -0.072 0.000 2.110 43 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 43 E C 1.948 178.543 176.600 -0.009 0.000 0.988 43 E CA 1.507 57.877 56.400 -0.051 0.000 0.804 43 E CB 0.002 29.681 29.700 -0.035 0.000 0.745 43 E HN 0.630 nan 8.360 nan 0.000 0.458 44 E N 0.108 120.336 120.200 0.046 0.000 2.077 44 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 44 E C 2.263 178.827 176.600 -0.061 0.000 0.989 44 E CA 0.824 57.265 56.400 0.069 0.000 0.800 44 E CB -0.057 29.775 29.700 0.221 0.000 0.746 44 E HN 0.229 nan 8.360 nan 0.000 0.452 45 R N 0.926 121.391 120.500 -0.058 0.000 2.081 45 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 45 R C 2.447 178.708 176.300 -0.064 0.000 1.131 45 R CA 1.382 57.415 56.100 -0.112 0.000 0.960 45 R CB -0.291 30.035 30.300 0.043 0.000 0.856 45 R HN 0.268 nan 8.270 nan 0.000 0.436 46 Q N 0.659 120.418 119.800 -0.069 0.000 2.050 46 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 46 Q C 2.185 178.163 176.000 -0.036 0.000 0.980 46 Q CA 1.369 57.140 55.803 -0.053 0.000 0.840 46 Q CB -0.081 28.596 28.738 -0.102 0.000 0.898 46 Q HN 0.456 nan 8.270 nan 0.000 0.424 47 Q N -0.001 119.776 119.800 -0.039 0.000 2.167 47 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 47 Q C 1.589 177.568 176.000 -0.034 0.000 0.970 47 Q CA 0.721 56.510 55.803 -0.024 0.000 0.855 47 Q CB 0.165 28.903 28.738 -0.001 0.000 0.911 47 Q HN 0.231 nan 8.270 nan 0.000 0.438 48 L N 0.741 121.918 121.223 -0.077 0.000 2.599 48 L HA 0.021 4.361 4.340 -0.000 0.000 0.230 48 L C 0.071 176.874 176.870 -0.112 0.000 1.141 48 L CA 0.613 55.380 54.840 -0.121 0.000 0.877 48 L CB -0.191 41.694 42.059 -0.289 0.000 1.009 48 L HN 0.201 nan 8.230 nan 0.000 0.447 49 N N 0.426 119.084 118.700 -0.069 0.000 2.756 49 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 49 N C 0.665 176.150 175.510 -0.042 0.000 1.062 49 N CA 1.211 54.240 53.050 -0.034 0.000 0.696 49 N CB -1.098 37.376 38.487 -0.023 0.000 0.946 49 N HN 0.583 nan 8.380 nan 0.000 0.548 50 I N -4.468 116.061 120.570 -0.068 0.000 4.442 50 I HA 0.156 4.326 4.170 -0.000 0.000 0.331 50 I C 0.608 176.712 176.117 -0.022 0.000 1.364 50 I CA -0.402 60.851 61.300 -0.080 0.000 1.207 50 I CB 0.116 37.989 38.000 -0.212 0.000 1.298 50 I HN -0.006 nan 8.210 nan 0.000 0.463 51 H N 3.014 122.036 119.070 -0.080 0.000 3.184 51 H HA 0.410 4.966 4.556 -0.000 0.000 0.274 51 H C 1.123 176.432 175.328 -0.032 0.000 0.962 51 H CA 1.231 57.254 56.048 -0.041 0.000 1.441 51 H CB 0.242 29.997 29.762 -0.011 0.000 1.518 51 H HN 0.592 nan 8.280 nan 0.000 0.539 52 G N 3.598 112.206 108.800 -0.321 0.000 2.336 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.194 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.194 52 G C 0.956 175.761 174.900 -0.159 0.000 0.999 52 G CA 0.148 45.057 45.100 -0.318 0.000 0.669 52 G HN 0.599 nan 8.290 nan 0.000 0.482 53 L N 0.584 121.744 121.223 -0.105 0.000 2.592 53 L HA 0.498 4.838 4.340 -0.000 0.000 0.227 53 L C 0.714 177.544 176.870 -0.067 0.000 1.127 53 L CA 0.422 55.218 54.840 -0.073 0.000 0.884 53 L CB 0.092 42.122 42.059 -0.047 0.000 1.065 53 L HN 0.152 nan 8.230 nan 0.000 0.457 54 L N -0.007 121.170 121.223 -0.077 0.000 2.370 54 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 54 L C -2.130 174.674 176.870 -0.109 0.000 1.002 54 L CA -1.961 52.834 54.840 -0.076 0.000 0.818 54 L CB 1.938 43.961 42.059 -0.060 0.000 1.325 54 L HN -0.188 nan 8.230 nan 0.000 0.418 55 P HA 0.097 nan 4.420 nan 0.000 0.269 55 P C -2.355 174.830 177.300 -0.191 0.000 1.215 55 P CA -1.110 61.918 63.100 -0.120 0.000 0.780 55 P CB -0.179 31.465 31.700 -0.093 0.000 0.898 56 P HA -0.002 nan 4.420 nan 0.000 0.290 56 P C -0.148 176.992 177.300 -0.267 0.000 1.584 56 P CA 0.128 63.129 63.100 -0.166 0.000 0.813 56 P CB -0.805 30.881 31.700 -0.025 0.000 1.775 57 C N -0.588 118.419 119.300 -0.488 0.000 2.698 57 C HA 0.763 5.223 4.460 -0.000 0.000 0.309 57 C C -1.118 173.479 174.990 -0.656 0.000 1.186 57 C CA -1.215 57.572 59.018 -0.386 0.000 1.474 57 C CB 0.548 28.208 27.740 -0.132 0.000 2.020 57 C HN 0.087 nan 8.230 nan 0.000 0.474 58 F N 4.619 124.589 119.950 0.033 0.000 2.449 58 F HA 0.782 5.309 4.527 -0.000 0.000 0.342 58 F C -0.067 175.749 175.800 0.028 0.000 1.127 58 F CA -0.851 57.169 58.000 0.033 0.000 0.975 58 F CB 1.522 40.542 39.000 0.033 0.000 1.146 58 F HN 0.695 nan 8.300 nan 0.000 0.444 59 L N 0.564 121.876 121.223 0.147 0.000 2.327 59 L HA 1.060 5.400 4.340 -0.000 0.000 0.258 59 L C 0.020 176.960 176.870 0.116 0.000 1.024 59 L CA -1.185 53.722 54.840 0.112 0.000 0.825 59 L CB 0.813 42.914 42.059 0.070 0.000 1.386 59 L HN 0.584 nan 8.230 nan 0.000 0.417 60 G N -0.884 107.975 108.800 0.098 0.000 2.522 60 G HA2 0.378 4.338 3.960 -0.000 0.000 0.304 60 G HA3 0.378 4.338 3.960 -0.000 0.000 0.304 60 G C 0.021 174.983 174.900 0.102 0.000 1.210 60 G CA -0.466 44.696 45.100 0.103 0.000 0.960 60 G HN 0.743 nan 8.290 nan 0.000 0.497 61 Q N -0.762 119.081 119.800 0.072 0.000 2.096 61 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 61 Q C 1.892 177.898 176.000 0.010 0.000 0.982 61 Q CA 1.692 57.498 55.803 0.005 0.000 0.850 61 Q CB -0.014 28.623 28.738 -0.170 0.000 0.901 61 Q HN 0.557 nan 8.270 nan 0.000 0.422 62 D N 0.399 120.805 120.400 0.009 0.000 2.123 62 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 62 D C 1.753 178.091 176.300 0.064 0.000 0.992 62 D CA 1.420 55.435 54.000 0.025 0.000 0.833 62 D CB -0.223 40.584 40.800 0.013 0.000 0.954 62 D HN 0.269 nan 8.370 nan 0.000 0.455 63 A N 0.722 123.576 122.820 0.057 0.000 1.933 63 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 63 A C 2.146 179.806 177.584 0.127 0.000 1.175 63 A CA 1.395 53.476 52.037 0.074 0.000 0.628 63 A CB -0.556 18.471 19.000 0.045 0.000 0.814 63 A HN 0.221 nan 8.150 nan 0.000 0.444 64 Q N -0.533 119.325 119.800 0.096 0.000 2.079 64 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 64 Q C 2.122 178.163 176.000 0.069 0.000 0.974 64 Q CA 1.579 57.434 55.803 0.086 0.000 0.840 64 Q CB -0.283 28.509 28.738 0.089 0.000 0.898 64 Q HN 0.515 nan 8.270 nan 0.000 0.430 65 V N 0.205 120.152 119.914 0.054 0.000 2.407 65 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 65 V C 1.900 178.025 176.094 0.052 0.000 1.055 65 V CA 1.841 64.149 62.300 0.013 0.000 1.049 65 V CB -0.760 31.061 31.823 -0.004 0.000 0.662 65 V HN 0.383 nan 8.190 nan 0.000 0.455 66 Y N 1.844 122.142 120.300 -0.002 0.000 2.081 66 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 66 Y C 2.787 178.700 175.900 0.022 0.000 1.163 66 Y CA 2.023 60.132 58.100 0.014 0.000 1.135 66 Y CB -0.470 38.000 38.460 0.017 0.000 0.970 66 Y HN 0.232 nan 8.280 nan 0.000 0.498 67 S N 0.653 116.411 115.700 0.097 0.000 2.365 67 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 67 S C 1.955 176.522 174.600 -0.054 0.000 1.039 67 S CA 1.616 59.825 58.200 0.014 0.000 1.033 67 S CB -0.511 62.732 63.200 0.072 0.000 0.887 67 S HN 0.444 nan 8.310 nan 0.000 0.447 68 I N 1.523 122.073 120.570 -0.034 0.000 2.286 68 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 68 I C 2.156 178.261 176.117 -0.020 0.000 1.115 68 I CA 1.220 62.499 61.300 -0.035 0.000 1.392 68 I CB -1.257 36.697 38.000 -0.078 0.000 1.065 68 I HN 0.291 nan 8.210 nan 0.000 0.418 69 L N 0.198 121.377 121.223 -0.074 0.000 2.093 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 69 L C 2.558 179.406 176.870 -0.036 0.000 1.085 69 L CA 1.013 55.835 54.840 -0.030 0.000 0.755 69 L CB -0.513 41.499 42.059 -0.078 0.000 0.904 69 L HN 0.158 nan 8.230 nan 0.000 0.435 70 K N -0.103 120.177 120.400 -0.199 0.000 2.097 70 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 70 K C 1.746 178.325 176.600 -0.035 0.000 1.050 70 K CA 0.930 57.117 56.287 -0.166 0.000 0.938 70 K CB -0.555 31.793 32.500 -0.252 0.000 0.718 70 K HN 0.336 nan 8.250 nan 0.000 0.442 71 N N 0.228 118.927 118.700 -0.003 0.000 2.270 71 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 71 N C 1.717 177.273 175.510 0.077 0.000 1.016 71 N CA 0.595 53.662 53.050 0.029 0.000 0.870 71 N CB -0.155 38.347 38.487 0.026 0.000 0.979 71 N HN 0.098 nan 8.380 nan 0.000 0.431 72 F N 2.400 122.341 119.950 -0.016 0.000 2.084 72 F HA -0.071 4.455 4.527 -0.000 0.000 0.296 72 F C 2.266 178.085 175.800 0.032 0.000 1.111 72 F CA 1.299 59.318 58.000 0.032 0.000 1.224 72 F CB -0.113 38.941 39.000 0.090 0.000 0.991 72 F HN -0.034 nan 8.300 nan 0.000 0.471 73 E N 0.215 120.540 120.200 0.209 0.000 2.070 73 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 73 E C 2.112 178.702 176.600 -0.016 0.000 1.004 73 E CA 1.877 58.334 56.400 0.094 0.000 0.805 73 E CB -0.276 29.476 29.700 0.087 0.000 0.744 73 E HN 0.531 nan 8.360 nan 0.000 0.451 74 R N 0.808 121.294 120.500 -0.022 0.000 2.237 74 R HA 0.001 4.341 4.340 -0.000 0.000 0.219 74 R C 0.698 176.958 176.300 -0.068 0.000 1.080 74 R CA 0.237 56.315 56.100 -0.037 0.000 0.995 74 R CB -0.609 29.677 30.300 -0.024 0.000 0.875 74 R HN 0.044 nan 8.270 nan 0.000 0.462 75 L N 1.886 123.038 121.223 -0.119 0.000 2.473 75 L HA 0.065 4.405 4.340 -0.000 0.000 0.268 75 L C 0.811 177.603 176.870 -0.130 0.000 1.215 75 L CA 0.297 55.053 54.840 -0.140 0.000 0.823 75 L CB 0.930 42.857 42.059 -0.220 0.000 1.099 75 L HN 0.237 nan 8.230 nan 0.000 0.483 76 T N -3.262 111.233 114.554 -0.098 0.000 3.288 76 T HA 0.263 4.613 4.350 -0.000 0.000 0.293 76 T C -0.007 174.653 174.700 -0.067 0.000 1.008 76 T CA -0.410 61.644 62.100 -0.076 0.000 0.929 76 T CB 0.258 69.096 68.868 -0.050 0.000 1.152 76 T HN 0.433 nan 8.240 nan 0.000 0.517 77 S N -0.420 115.232 115.700 -0.080 0.000 2.533 77 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 77 S C -0.298 174.271 174.600 -0.053 0.000 1.143 77 S CA -0.546 57.620 58.200 -0.057 0.000 0.891 77 S CB 1.638 64.807 63.200 -0.051 0.000 1.105 77 S HN 0.077 nan 8.310 nan 0.000 0.468 78 D N 2.070 122.457 120.400 -0.021 0.000 2.144 78 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 78 D C 1.825 178.162 176.300 0.061 0.000 0.978 78 D CA 0.871 54.882 54.000 0.019 0.000 0.833 78 D CB 0.007 40.827 40.800 0.033 0.000 0.961 78 D HN 0.407 nan 8.370 nan 0.000 0.470 79 L N 1.385 122.626 121.223 0.029 0.000 2.083 79 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 79 L C 1.534 178.464 176.870 0.100 0.000 1.083 79 L CA 1.784 56.655 54.840 0.053 0.000 0.752 79 L CB -0.473 41.567 42.059 -0.032 0.000 0.899 79 L HN -0.138 nan 8.230 nan 0.000 0.433 80 D N -0.708 119.707 120.400 0.026 0.000 2.117 80 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 80 D C 2.239 178.549 176.300 0.016 0.000 0.982 80 D CA 0.981 54.986 54.000 0.008 0.000 0.828 80 D CB 0.009 40.785 40.800 -0.040 0.000 0.967 80 D HN 0.410 nan 8.370 nan 0.000 0.464 81 R N -0.206 120.284 120.500 -0.016 0.000 2.120 81 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 81 R C 2.307 178.712 176.300 0.175 0.000 1.123 81 R CA 0.740 56.824 56.100 -0.026 0.000 0.975 81 R CB -0.556 29.638 30.300 -0.177 0.000 0.866 81 R HN 0.305 nan 8.270 nan 0.000 0.446 82 Y N 1.867 122.218 120.300 0.084 0.000 2.114 82 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 82 Y C 2.119 178.064 175.900 0.075 0.000 1.143 82 Y CA 1.436 59.605 58.100 0.114 0.000 1.135 82 Y CB -0.314 38.202 38.460 0.093 0.000 0.980 82 Y HN -0.132 nan 8.280 nan 0.000 0.499 83 I N -0.359 120.275 120.570 0.108 0.000 2.264 83 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 83 I C 2.337 178.407 176.117 -0.078 0.000 1.111 83 I CA 1.304 62.589 61.300 -0.025 0.000 1.382 83 I CB -0.491 37.530 38.000 0.035 0.000 1.060 83 I HN 0.352 nan 8.210 nan 0.000 0.418 84 L N 0.729 121.943 121.223 -0.015 0.000 1.989 84 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 84 L C 1.370 178.236 176.870 -0.007 0.000 1.071 84 L CA 1.674 56.516 54.840 0.003 0.000 0.749 84 L CB -0.444 41.652 42.059 0.061 0.000 0.890 84 L HN 0.007 nan 8.230 nan 0.000 0.431 88 L N 2.152 123.298 121.223 -0.128 0.000 2.072 88 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 88 L C 2.366 179.136 176.870 -0.167 0.000 1.079 88 L CA 1.917 56.715 54.840 -0.070 0.000 0.752 88 L CB -0.342 41.743 42.059 0.043 0.000 0.906 88 L HN 0.435 nan 8.230 nan 0.000 0.436 89 Q N -0.419 119.103 119.800 -0.464 0.000 2.170 89 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 89 Q C 1.202 176.967 176.000 -0.391 0.000 0.976 89 Q CA 1.814 57.118 55.803 -0.831 0.000 0.858 89 Q CB 0.164 27.997 28.738 -1.507 0.000 0.907 89 Q HN 0.497 nan 8.270 nan 0.000 0.433 90 D N -0.800 119.433 120.400 -0.279 0.000 2.355 90 D HA -0.032 4.608 4.640 -0.000 0.000 0.218 90 D C 1.460 177.700 176.300 -0.100 0.000 1.004 90 D CA 0.459 54.358 54.000 -0.167 0.000 0.880 90 D CB 0.160 40.862 40.800 -0.163 0.000 0.911 90 D HN 0.250 nan 8.370 nan 0.000 0.528 91 R N 0.088 120.532 120.500 -0.093 0.000 2.121 91 R HA 0.140 4.480 4.340 -0.000 0.000 0.206 91 R C 0.203 176.494 176.300 -0.015 0.000 1.094 91 R CA 0.214 56.287 56.100 -0.045 0.000 1.055 91 R CB 0.566 30.841 30.300 -0.041 0.000 0.964 91 R HN -0.066 nan 8.270 nan 0.000 0.473 92 N N 0.938 119.635 118.700 -0.006 0.000 2.581 92 N HA -0.009 4.731 4.740 -0.000 0.000 0.279 92 N C -0.068 175.496 175.510 0.090 0.000 1.124 92 N CA -0.142 52.935 53.050 0.046 0.000 0.833 92 N CB 1.367 39.889 38.487 0.059 0.000 1.338 92 N HN 0.155 nan 8.380 nan 0.000 0.533 93 E N 2.713 122.981 120.200 0.114 0.000 2.021 93 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 93 E C 1.027 177.823 176.600 0.326 0.000 1.015 93 E CA 1.489 58.008 56.400 0.199 0.000 0.824 93 E CB 0.252 30.096 29.700 0.241 0.000 0.762 93 E HN 0.502 nan 8.360 nan 0.000 0.454 94 K N 0.413 121.002 120.400 0.315 0.000 2.020 94 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 94 K C 2.311 178.986 176.600 0.126 0.000 1.050 94 K CA 0.950 57.391 56.287 0.257 0.000 0.929 94 K CB -0.830 31.756 32.500 0.144 0.000 0.714 94 K HN 0.217 nan 8.250 nan 0.000 0.443 95 L N 0.789 122.083 121.223 0.117 0.000 2.083 95 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 95 L C 2.271 179.143 176.870 0.004 0.000 1.083 95 L CA 1.354 56.215 54.840 0.034 0.000 0.752 95 L CB -0.630 41.488 42.059 0.098 0.000 0.899 95 L HN 0.100 nan 8.230 nan 0.000 0.433 96 F N -0.568 119.300 119.950 -0.137 0.000 2.069 96 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 96 F C 2.089 177.703 175.800 -0.310 0.000 1.113 96 F CA 1.895 59.718 58.000 -0.295 0.000 1.214 96 F CB -0.750 37.980 39.000 -0.449 0.000 0.978 96 F HN 0.151 nan 8.300 nan 0.000 0.474 97 Y N -0.170 120.092 120.300 -0.064 0.000 2.373 97 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 97 Y C 2.332 178.135 175.900 -0.162 0.000 1.129 97 Y CA 1.055 59.066 58.100 -0.149 0.000 1.226 97 Y CB -0.358 38.216 38.460 0.190 0.000 1.000 97 Y HN 0.034 nan 8.280 nan 0.000 0.549 98 K N 0.405 120.789 120.400 -0.027 0.000 2.097 98 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 98 K C 1.707 178.216 176.600 -0.151 0.000 1.050 98 K CA 1.196 57.428 56.287 -0.092 0.000 0.938 98 K CB -0.534 31.885 32.500 -0.136 0.000 0.718 98 K HN 0.121 nan 8.250 nan 0.000 0.442 99 V N 0.816 120.572 119.914 -0.263 0.000 2.488 99 V HA -0.138 3.981 4.120 -0.000 0.000 0.246 99 V C 2.245 178.054 176.094 -0.476 0.000 1.046 99 V CA 1.348 63.404 62.300 -0.408 0.000 1.053 99 V CB -0.326 31.164 31.823 -0.554 0.000 0.679 99 V HN 0.260 nan 8.190 nan 0.000 0.458 100 L N 0.627 121.565 121.223 -0.474 0.000 1.994 100 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 100 L C 2.726 179.593 176.870 -0.006 0.000 1.071 100 L CA 2.210 56.897 54.840 -0.255 0.000 0.745 100 L CB -1.034 40.824 42.059 -0.336 0.000 0.892 100 L HN 0.560 nan 8.230 nan 0.000 0.431 101 T N -3.826 110.709 114.554 -0.032 0.000 3.113 101 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 101 T C 1.821 176.528 174.700 0.012 0.000 1.143 101 T CA 0.847 62.949 62.100 0.004 0.000 1.090 101 T CB -0.304 68.564 68.868 0.000 0.000 0.922 101 T HN 0.409 nan 8.240 nan 0.000 0.521 102 S N 0.402 116.116 115.700 0.024 0.000 2.489 102 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 102 S C 0.722 175.373 174.600 0.085 0.000 0.995 102 S CA 0.490 58.715 58.200 0.042 0.000 0.934 102 S CB -0.080 63.137 63.200 0.029 0.000 0.771 102 S HN 0.495 nan 8.310 nan 0.000 0.522 103 D N -0.338 120.146 120.400 0.140 0.000 3.595 103 D HA 0.140 4.780 4.640 -0.000 0.000 0.253 103 D C 0.338 176.624 176.300 -0.024 0.000 1.395 103 D CA -0.369 53.641 54.000 0.016 0.000 0.820 103 D CB -0.263 40.481 40.800 -0.094 0.000 1.431 103 D HN 0.118 nan 8.370 nan 0.000 0.690 104 I N 1.411 121.993 120.570 0.020 0.000 2.236 104 I HA -0.203 3.967 4.170 -0.000 0.000 0.249 104 I C 1.794 177.889 176.117 -0.037 0.000 1.102 104 I CA 1.862 63.170 61.300 0.014 0.000 1.365 104 I CB 0.004 37.996 38.000 -0.014 0.000 1.051 104 I HN 0.314 nan 8.210 nan 0.000 0.420 105 E N -0.578 119.583 120.200 -0.064 0.000 2.265 105 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 105 E C 2.280 178.805 176.600 -0.125 0.000 0.996 105 E CA 0.720 57.087 56.400 -0.056 0.000 0.832 105 E CB -0.072 29.614 29.700 -0.023 0.000 0.756 105 E HN 0.468 nan 8.360 nan 0.000 0.491 106 R N -0.266 120.049 120.500 -0.308 0.000 2.090 106 R HA 0.023 4.363 4.340 -0.000 0.000 0.219 106 R C 0.475 176.448 176.300 -0.545 0.000 1.100 106 R CA 0.334 56.119 56.100 -0.524 0.000 0.991 106 R CB 0.206 29.950 30.300 -0.927 0.000 0.893 106 R HN -0.069 nan 8.270 nan 0.000 0.443 110 I N -0.186 120.548 120.570 0.272 0.000 2.385 110 I HA 0.001 4.171 4.170 -0.000 0.000 0.244 110 I C 2.007 178.378 176.117 0.423 0.000 1.089 110 I CA 0.917 62.426 61.300 0.349 0.000 1.410 110 I CB -0.731 37.541 38.000 0.454 0.000 1.117 110 I HN -0.114 nan 8.210 nan 0.000 0.429 111 V N -0.450 119.705 119.914 0.401 0.000 2.951 111 V HA -0.120 4.000 4.120 -0.000 0.000 0.255 111 V C 1.137 177.514 176.094 0.472 0.000 1.088 111 V CA 0.941 63.502 62.300 0.435 0.000 1.109 111 V CB -0.073 31.966 31.823 0.361 0.000 0.724 111 V HN 0.321 nan 8.190 nan 0.000 0.471 112 Y N 0.053 120.492 120.300 0.230 0.000 3.114 112 Y HA 0.484 5.034 4.550 -0.000 0.000 0.325 112 Y C 0.867 176.844 175.900 0.128 0.000 1.397 112 Y CA -0.481 57.727 58.100 0.179 0.000 1.008 112 Y CB 0.924 39.481 38.460 0.162 0.000 1.338 112 Y HN -0.078 nan 8.280 nan 0.000 0.730 113 T N 3.781 118.093 114.554 -0.403 0.000 2.926 113 T HA 0.174 4.524 4.350 -0.000 0.000 0.307 113 T C -1.921 172.737 174.700 -0.069 0.000 1.059 113 T CA -1.188 60.741 62.100 -0.284 0.000 1.122 113 T CB 0.569 69.192 68.868 -0.409 0.000 0.972 113 T HN 0.499 nan 8.240 nan 0.000 0.545 114 P HA 0.143 nan 4.420 nan 0.000 0.257 114 P C 1.199 178.466 177.300 -0.055 0.000 1.241 114 P CA 0.196 63.244 63.100 -0.088 0.000 0.816 114 P CB 0.186 31.833 31.700 -0.089 0.000 1.150 115 T N 0.268 114.821 114.554 -0.001 0.000 2.833 115 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 115 T C 1.822 176.473 174.700 -0.081 0.000 1.054 115 T CA 0.942 63.045 62.100 0.005 0.000 1.135 115 T CB -0.933 68.004 68.868 0.116 0.000 0.869 115 T HN -0.089 nan 8.240 nan 0.000 0.466 116 V N 1.420 121.317 119.914 -0.028 0.000 2.720 116 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 116 V C 2.397 178.416 176.094 -0.125 0.000 1.082 116 V CA 1.991 64.256 62.300 -0.059 0.000 1.101 116 V CB -0.869 30.995 31.823 0.069 0.000 0.693 116 V HN 0.593 nan 8.190 nan 0.000 0.479 117 G N -0.722 108.008 108.800 -0.116 0.000 2.408 117 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 117 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 117 G C 1.490 176.323 174.900 -0.112 0.000 1.156 117 G CA 0.719 45.754 45.100 -0.108 0.000 0.793 117 G HN 0.422 nan 8.290 nan 0.000 0.535 118 L N 1.274 122.436 121.223 -0.101 0.000 2.056 118 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 118 L C 2.954 179.777 176.870 -0.078 0.000 1.078 118 L CA 2.229 57.037 54.840 -0.054 0.000 0.749 118 L CB -1.039 41.014 42.059 -0.010 0.000 0.901 118 L HN 0.293 nan 8.230 nan 0.000 0.433 119 A N -0.700 121.971 122.820 -0.250 0.000 1.902 119 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 119 A C 2.457 179.996 177.584 -0.076 0.000 1.181 119 A CA 1.836 53.653 52.037 -0.368 0.000 0.623 119 A CB -1.269 17.037 19.000 -1.157 0.000 0.818 119 A HN 0.615 nan 8.150 nan 0.000 0.443 120 C N -0.850 118.396 119.300 -0.091 0.000 2.425 120 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 120 C C 2.810 177.724 174.990 -0.127 0.000 1.280 120 C CA 1.159 60.131 59.018 -0.076 0.000 1.744 120 C CB -1.405 26.272 27.740 -0.105 0.000 1.989 120 C HN 0.668 nan 8.230 nan 0.000 0.491 121 Q N -0.725 118.960 119.800 -0.192 0.000 2.364 121 Q HA -0.086 4.254 4.340 -0.000 0.000 0.207 121 Q C 0.711 176.374 176.000 -0.561 0.000 0.970 121 Q CA 0.905 56.520 55.803 -0.314 0.000 0.888 121 Q CB -0.026 28.467 28.738 -0.408 0.000 0.951 121 Q HN 0.789 nan 8.270 nan 0.000 0.469 122 H N -1.884 117.061 119.070 -0.209 0.000 2.549 122 H HA 0.061 4.617 4.556 -0.000 0.000 0.253 122 H C 0.221 175.364 175.328 -0.308 0.000 1.170 122 H CA -0.359 55.547 56.048 -0.236 0.000 0.943 122 H CB 0.258 29.950 29.762 -0.116 0.000 1.849 122 H HN 0.222 nan 8.280 nan 0.000 0.603 123 Y N 1.908 121.807 120.300 -0.669 0.000 2.151 123 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 123 Y C 2.537 178.337 175.900 -0.166 0.000 1.166 123 Y CA 2.045 59.911 58.100 -0.391 0.000 1.163 123 Y CB -0.334 37.934 38.460 -0.320 0.000 0.974 123 Y HN 0.356 nan 8.280 nan 0.000 0.511 124 G N -0.075 108.573 108.800 -0.254 0.000 2.440 124 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 124 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 124 G C 1.694 176.638 174.900 0.072 0.000 1.154 124 G CA 0.930 46.100 45.100 0.117 0.000 0.767 124 G HN 0.411 nan 8.290 nan 0.000 0.552 125 L N 0.995 122.240 121.223 0.037 0.000 2.056 125 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 125 L C 2.844 179.731 176.870 0.028 0.000 1.078 125 L CA 2.247 57.113 54.840 0.043 0.000 0.749 125 L CB -0.944 41.137 42.059 0.038 0.000 0.901 125 L HN 0.302 nan 8.230 nan 0.000 0.433 126 A N -0.928 121.895 122.820 0.005 0.000 2.119 126 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 126 A C 1.009 178.565 177.584 -0.048 0.000 1.152 126 A CA -0.362 51.676 52.037 0.002 0.000 0.708 126 A CB -0.666 18.365 19.000 0.052 0.000 0.805 126 A HN 0.372 nan 8.150 nan 0.000 0.460 127 F N 0.917 120.732 119.950 -0.226 0.000 2.629 127 F HA 0.109 4.636 4.527 -0.000 0.000 0.377 127 F C 1.355 177.083 175.800 -0.119 0.000 1.101 127 F CA 0.622 58.482 58.000 -0.232 0.000 1.301 127 F CB 0.591 39.476 39.000 -0.191 0.000 1.062 127 F HN 0.075 nan 8.300 nan 0.000 0.583 128 R N 3.628 123.803 120.500 -0.541 0.000 4.019 128 R HA 0.286 4.625 4.340 -0.000 0.000 0.140 128 R C -0.231 175.839 176.300 -0.384 0.000 1.486 128 R CA -0.185 55.749 56.100 -0.277 0.000 1.119 128 R CB 0.107 30.278 30.300 -0.216 0.000 1.357 128 R HN 0.495 nan 8.270 nan 0.000 0.449 129 R N 2.479 122.686 120.500 -0.488 0.000 2.532 129 R HA 0.423 4.763 4.340 -0.000 0.000 0.295 129 R C -2.215 173.781 176.300 -0.507 0.000 0.968 129 R CA -1.703 54.199 56.100 -0.330 0.000 0.916 129 R CB 1.518 31.709 30.300 -0.181 0.000 1.124 129 R HN 0.162 nan 8.270 nan 0.000 0.463 130 P HA 0.130 nan 4.420 nan 0.000 0.272 130 P C -1.138 176.256 177.300 0.157 0.000 1.223 130 P CA -0.333 62.854 63.100 0.145 0.000 0.784 130 P CB 1.075 33.041 31.700 0.443 0.000 0.923 131 R N 0.725 121.411 120.500 0.309 0.000 2.548 131 R HA 0.573 4.913 4.340 -0.000 0.000 0.280 131 R C -0.478 175.954 176.300 0.219 0.000 1.061 131 R CA 0.161 56.400 56.100 0.232 0.000 0.915 131 R CB 1.001 31.366 30.300 0.108 0.000 1.210 131 R HN 0.883 nan 8.270 nan 0.000 0.442 132 G N 2.219 111.179 108.800 0.266 0.000 2.655 132 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.680 132 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.680 132 G C -1.647 173.234 174.900 -0.031 0.000 1.302 132 G CA -0.562 44.526 45.100 -0.021 0.000 0.872 132 G HN 0.525 nan 8.290 nan 0.000 0.540 133 L N -0.016 121.021 121.223 -0.310 0.000 2.296 133 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 133 L C -0.577 176.119 176.870 -0.290 0.000 1.023 133 L CA -0.672 54.090 54.840 -0.130 0.000 0.812 133 L CB 1.069 43.044 42.059 -0.140 0.000 1.223 133 L HN 0.436 nan 8.230 nan 0.000 0.421 134 F N 5.188 125.166 119.950 0.047 0.000 2.332 134 F HA 0.454 4.981 4.527 -0.000 0.000 0.368 134 F C 0.305 176.099 175.800 -0.009 0.000 1.110 134 F CA -0.380 57.620 58.000 0.001 0.000 1.087 134 F CB 0.871 39.885 39.000 0.023 0.000 1.235 134 F HN 0.182 nan 8.300 nan 0.000 0.470 135 I N 2.938 123.546 120.570 0.063 0.000 2.378 135 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 135 I C 0.065 176.180 176.117 -0.003 0.000 0.992 135 I CA -0.350 60.967 61.300 0.029 0.000 1.154 135 I CB 1.863 39.839 38.000 -0.039 0.000 1.315 135 I HN 0.462 nan 8.210 nan 0.000 0.448 136 T N 5.397 119.967 114.554 0.026 0.000 2.943 136 T HA 0.218 4.568 4.350 -0.000 0.000 0.284 136 T C 1.002 175.672 174.700 -0.049 0.000 1.015 136 T CA -0.356 61.737 62.100 -0.013 0.000 1.042 136 T CB 1.943 70.834 68.868 0.039 0.000 1.055 136 T HN 0.470 nan 8.240 nan 0.000 0.500 137 I N 1.312 121.794 120.570 -0.147 0.000 2.567 137 I HA -0.124 4.046 4.170 -0.000 0.000 0.257 137 I C 1.593 177.654 176.117 -0.093 0.000 1.184 137 I CA 1.648 62.864 61.300 -0.140 0.000 1.451 137 I CB -0.327 37.569 38.000 -0.172 0.000 1.089 137 I HN 0.601 nan 8.210 nan 0.000 0.441 138 H N -0.027 119.093 119.070 0.084 0.000 2.547 138 H HA 0.186 4.742 4.556 -0.000 0.000 0.266 138 H C 0.564 175.943 175.328 0.085 0.000 0.988 138 H CA 0.515 56.607 56.048 0.073 0.000 1.147 138 H CB -0.256 29.542 29.762 0.060 0.000 1.365 138 H HN 0.452 nan 8.280 nan 0.000 0.589 139 D N 0.808 121.308 120.400 0.167 0.000 2.402 139 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 139 D C 0.800 177.209 176.300 0.182 0.000 1.128 139 D CA -0.245 53.864 54.000 0.181 0.000 0.833 139 D CB 0.728 41.612 40.800 0.139 0.000 0.971 139 D HN 0.139 nan 8.370 nan 0.000 0.503 140 R N 0.438 121.017 120.500 0.132 0.000 2.537 140 R HA 0.162 4.502 4.340 -0.000 0.000 0.281 140 R C 1.221 177.535 176.300 0.022 0.000 0.988 140 R CA 1.385 57.529 56.100 0.073 0.000 1.077 140 R CB 0.002 30.339 30.300 0.061 0.000 0.932 140 R HN 0.178 nan 8.270 nan 0.000 0.409 141 G N 3.110 111.863 108.800 -0.079 0.000 2.157 141 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 141 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 141 G C 0.235 174.776 174.900 -0.600 0.000 0.979 141 G CA 0.323 45.250 45.100 -0.288 0.000 0.650 141 G HN 0.771 nan 8.290 nan 0.000 0.529 142 H N -1.115 117.974 119.070 0.032 0.000 3.367 142 H HA 0.282 4.838 4.556 -0.000 0.000 0.257 142 H C 2.321 177.669 175.328 0.034 0.000 1.201 142 H CA 0.072 56.139 56.048 0.031 0.000 1.102 142 H CB 0.231 30.016 29.762 0.038 0.000 1.656 142 H HN 0.407 nan 8.280 nan 0.000 0.662 143 I N 1.042 121.668 120.570 0.093 0.000 2.208 143 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 143 I C 2.709 178.856 176.117 0.049 0.000 1.097 143 I CA 1.396 62.748 61.300 0.087 0.000 1.363 143 I CB -0.159 37.893 38.000 0.087 0.000 1.051 143 I HN 0.164 nan 8.210 nan 0.000 0.413 144 A N 0.093 122.916 122.820 0.004 0.000 1.917 144 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 144 A C 1.702 179.292 177.584 0.010 0.000 1.182 144 A CA 1.757 53.776 52.037 -0.030 0.000 0.633 144 A CB -0.997 17.976 19.000 -0.045 0.000 0.819 144 A HN 0.391 nan 8.150 nan 0.000 0.448 148 Q N 0.595 120.469 119.800 0.123 0.000 2.119 148 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 148 Q C 1.961 178.041 176.000 0.134 0.000 0.972 148 Q CA 1.858 57.729 55.803 0.114 0.000 0.847 148 Q CB 0.041 28.821 28.738 0.070 0.000 0.903 148 Q HN 0.357 nan 8.270 nan 0.000 0.433 149 S N -0.121 115.667 115.700 0.147 0.000 2.440 149 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 149 S C 0.097 174.786 174.600 0.149 0.000 1.010 149 S CA 0.321 58.600 58.200 0.131 0.000 0.972 149 S CB -0.127 63.159 63.200 0.143 0.000 0.774 149 S HN 0.434 nan 8.310 nan 0.000 0.501 150 W N 4.320 125.653 121.300 0.056 0.000 2.345 150 W HA 0.131 4.791 4.660 -0.000 0.000 0.308 150 W C -1.935 174.595 176.519 0.018 0.000 1.273 150 W CA -2.290 55.080 57.345 0.042 0.000 1.243 150 W CB 0.773 30.268 29.460 0.060 0.000 1.260 150 W HN 0.136 nan 8.180 nan 0.000 0.509 151 P HA -0.234 nan 4.420 nan 0.000 0.216 151 P C -0.114 177.059 177.300 -0.212 0.000 1.154 151 P CA 1.734 64.614 63.100 -0.368 0.000 0.865 151 P CB 0.375 31.780 31.700 -0.493 0.000 0.789 152 E N -0.152 119.931 120.200 -0.194 0.000 2.283 152 E HA 0.189 4.539 4.350 -0.000 0.000 0.278 152 E C 1.119 177.824 176.600 0.176 0.000 1.027 152 E CA -0.044 56.341 56.400 -0.026 0.000 0.843 152 E CB 0.677 30.315 29.700 -0.103 0.000 1.062 152 E HN 0.117 nan 8.360 nan 0.000 0.401 153 S N 1.165 116.932 115.700 0.111 0.000 2.524 153 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 153 S C 0.434 175.156 174.600 0.204 0.000 0.986 153 S CA -0.462 57.877 58.200 0.230 0.000 0.911 153 S CB 0.467 63.754 63.200 0.146 0.000 0.805 153 S HN 0.238 nan 8.310 nan 0.000 0.501 154 V N 2.312 122.231 119.914 0.009 0.000 2.276 154 V HA 0.605 4.725 4.120 -0.000 0.000 0.268 154 V C -1.570 174.380 176.094 -0.240 0.000 1.032 154 V CA -0.956 61.314 62.300 -0.050 0.000 0.810 154 V CB 0.295 32.118 31.823 0.000 0.000 1.060 154 V HN 0.338 nan 8.190 nan 0.000 0.446 155 I N 6.175 126.408 120.570 -0.561 0.000 2.412 155 I HA 0.552 4.722 4.170 -0.000 0.000 0.296 155 I C 0.943 176.872 176.117 -0.313 0.000 0.987 155 I CA 0.110 61.048 61.300 -0.603 0.000 1.180 155 I CB 2.163 39.472 38.000 -1.152 0.000 1.340 155 I HN 0.473 nan 8.210 nan 0.000 0.455 156 K N 4.144 124.447 120.400 -0.162 0.000 2.380 156 K HA 0.613 4.933 4.320 -0.000 0.000 0.198 156 K C -0.098 176.498 176.600 -0.006 0.000 1.070 156 K CA 0.053 56.312 56.287 -0.047 0.000 1.040 156 K CB 1.138 33.636 32.500 -0.003 0.000 0.903 156 K HN 0.600 nan 8.250 nan 0.000 0.549 157 A N 1.480 124.279 122.820 -0.036 0.000 2.549 157 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 157 A C -1.330 176.192 177.584 -0.102 0.000 1.061 157 A CA -0.661 51.394 52.037 0.029 0.000 0.690 157 A CB 1.395 20.528 19.000 0.221 0.000 1.287 157 A HN 0.104 nan 8.150 nan 0.000 0.402 158 I N 1.324 121.833 120.570 -0.103 0.000 2.656 158 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 158 I C -1.168 174.818 176.117 -0.218 0.000 1.144 158 I CA -0.933 60.252 61.300 -0.191 0.000 1.038 158 I CB 2.442 40.353 38.000 -0.148 0.000 1.244 158 I HN 0.338 nan 8.210 nan 0.000 0.420 159 V N 6.555 126.294 119.914 -0.291 0.000 2.378 159 V HA 0.484 4.604 4.120 -0.000 0.000 0.288 159 V C -0.206 175.723 176.094 -0.274 0.000 1.016 159 V CA -0.564 61.554 62.300 -0.303 0.000 0.840 159 V CB 1.942 33.543 31.823 -0.369 0.000 0.994 159 V HN 0.406 nan 8.190 nan 0.000 0.431 160 V N 3.784 123.532 119.914 -0.277 0.000 2.815 160 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 160 V C 0.016 176.054 176.094 -0.092 0.000 1.064 160 V CA -0.314 61.830 62.300 -0.261 0.000 0.952 160 V CB 2.301 33.902 31.823 -0.370 0.000 1.020 160 V HN 0.904 nan 8.190 nan 0.000 0.439 161 T N 0.278 114.705 114.554 -0.210 0.000 2.792 161 T HA 0.423 4.773 4.350 -0.000 0.000 0.303 161 T C -0.987 173.347 174.700 -0.609 0.000 1.310 161 T CA -0.071 61.791 62.100 -0.397 0.000 1.007 161 T CB 1.954 70.655 68.868 -0.279 0.000 1.335 161 T HN 0.891 nan 8.240 nan 0.000 0.504 162 D N -0.212 119.661 120.400 -0.878 0.000 2.500 162 D HA 0.262 4.902 4.640 -0.000 0.000 0.217 162 D C 1.356 177.452 176.300 -0.339 0.000 1.159 162 D CA 0.679 54.363 54.000 -0.528 0.000 0.828 162 D CB -0.210 40.304 40.800 -0.477 0.000 1.039 162 D HN 1.189 nan 8.370 nan 0.000 0.512 163 G N 1.399 109.995 108.800 -0.340 0.000 2.179 163 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.257 163 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.257 163 G C 0.678 175.483 174.900 -0.158 0.000 1.010 163 G CA 0.647 45.627 45.100 -0.200 0.000 0.736 163 G HN 0.510 nan 8.290 nan 0.000 0.513 164 E N -0.722 119.370 120.200 -0.181 0.000 2.371 164 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 164 E C 1.524 178.076 176.600 -0.080 0.000 1.012 164 E CA 0.143 56.472 56.400 -0.118 0.000 0.860 164 E CB 0.082 29.718 29.700 -0.108 0.000 0.811 164 E HN 0.205 nan 8.360 nan 0.000 0.502 165 R N 1.477 121.932 120.500 -0.075 0.000 2.655 165 R HA 0.179 4.519 4.340 -0.000 0.000 0.261 165 R C -1.223 175.052 176.300 -0.042 0.000 1.624 165 R CA -0.466 55.610 56.100 -0.040 0.000 1.655 165 R CB 0.074 30.370 30.300 -0.006 0.000 1.356 165 R HN 0.092 nan 8.270 nan 0.000 0.684 166 I N 5.011 125.547 120.570 -0.056 0.000 2.406 166 I HA 0.050 4.220 4.170 -0.000 0.000 0.293 166 I C 1.546 177.634 176.117 -0.049 0.000 1.101 166 I CA 0.344 61.610 61.300 -0.058 0.000 1.334 166 I CB -0.599 37.361 38.000 -0.066 0.000 1.421 166 I HN 0.495 nan 8.210 nan 0.000 0.513 167 L N 5.100 126.297 121.223 -0.042 0.000 6.828 167 L HA -0.294 4.046 4.340 -0.000 0.000 0.053 167 L C 1.370 178.224 176.870 -0.028 0.000 1.638 167 L CA 1.239 56.055 54.840 -0.040 0.000 1.687 167 L CB -1.477 40.544 42.059 -0.064 0.000 2.704 167 L HN 0.680 nan 8.230 nan 0.000 1.061 168 G N -0.545 108.238 108.800 -0.029 0.000 3.518 168 G HA2 0.479 4.439 3.960 -0.000 0.000 0.273 168 G HA3 0.479 4.439 3.960 -0.000 0.000 0.273 168 G C 0.843 175.727 174.900 -0.027 0.000 1.199 168 G CA -0.094 44.994 45.100 -0.020 0.000 0.899 168 G HN 0.337 nan 8.290 nan 0.000 0.533 169 L N -0.217 120.984 121.223 -0.036 0.000 2.567 169 L HA 0.330 4.670 4.340 -0.000 0.000 0.225 169 L C 1.636 178.482 176.870 -0.040 0.000 1.119 169 L CA 0.477 55.293 54.840 -0.040 0.000 0.871 169 L CB -0.173 41.856 42.059 -0.050 0.000 1.036 169 L HN 0.384 nan 8.230 nan 0.000 0.459 170 G N 0.522 109.299 108.800 -0.038 0.000 2.508 170 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 170 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 170 G C -0.780 174.088 174.900 -0.054 0.000 1.287 170 G CA -0.281 44.794 45.100 -0.042 0.000 0.916 170 G HN 0.156 nan 8.290 nan 0.000 0.574 171 D N 1.217 121.579 120.400 -0.065 0.000 2.374 171 D HA 0.410 5.050 4.640 -0.000 0.000 0.240 171 D C 1.398 177.643 176.300 -0.091 0.000 1.229 171 D CA -0.186 53.764 54.000 -0.082 0.000 0.895 171 D CB 0.078 40.824 40.800 -0.091 0.000 1.046 171 D HN 0.405 nan 8.370 nan 0.000 0.498 172 L N 3.254 124.436 121.223 -0.069 0.000 2.769 172 L HA 0.267 4.607 4.340 -0.000 0.000 0.240 172 L C 1.755 178.609 176.870 -0.025 0.000 1.163 172 L CA -0.208 54.612 54.840 -0.033 0.000 0.962 172 L CB -0.211 41.872 42.059 0.039 0.000 1.258 172 L HN 0.572 nan 8.230 nan 0.000 0.513 173 G N 0.505 109.268 108.800 -0.061 0.000 2.661 173 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.327 173 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.327 173 G C 1.043 175.982 174.900 0.065 0.000 1.320 173 G CA 0.427 45.528 45.100 0.001 0.000 0.997 173 G HN 0.305 nan 8.290 nan 0.000 0.543 174 C N 0.158 119.549 119.300 0.153 0.000 2.422 174 C HA 0.111 4.571 4.460 -0.000 0.000 0.286 174 C C 2.439 177.542 174.990 0.189 0.000 1.412 174 C CA 1.460 60.529 59.018 0.085 0.000 1.786 174 C CB -1.869 25.803 27.740 -0.113 0.000 1.835 174 C HN 0.486 nan 8.230 nan 0.000 0.533 175 Y N 0.310 120.684 120.300 0.123 0.000 2.509 175 Y HA 0.054 4.604 4.550 -0.000 0.000 0.293 175 Y C 1.995 177.707 175.900 -0.314 0.000 1.133 175 Y CA -0.064 58.033 58.100 -0.006 0.000 1.283 175 Y CB -0.266 38.263 38.460 0.115 0.000 1.001 175 Y HN 0.485 nan 8.280 nan 0.000 0.555 179 I N 2.080 122.606 120.570 -0.073 0.000 2.090 179 I HA -0.006 4.164 4.170 -0.000 0.000 0.236 179 I C -0.080 176.023 176.117 -0.022 0.000 1.064 179 I CA 1.254 62.539 61.300 -0.025 0.000 1.324 179 I CB -1.905 36.056 38.000 -0.065 0.000 1.044 179 I HN 0.005 nan 8.210 nan 0.000 0.399 180 P HA -0.133 nan 4.420 nan 0.000 0.216 180 P C 2.226 179.466 177.300 -0.100 0.000 1.154 180 P CA 1.321 64.334 63.100 -0.145 0.000 0.865 180 P CB 0.008 31.588 31.700 -0.200 0.000 0.789 181 V N -0.461 119.436 119.914 -0.029 0.000 2.407 181 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 181 V C 2.521 178.683 176.094 0.115 0.000 1.055 181 V CA 2.480 64.803 62.300 0.037 0.000 1.049 181 V CB -1.821 30.061 31.823 0.099 0.000 0.662 181 V HN 0.204 nan 8.190 nan 0.000 0.455 182 G N -0.385 108.519 108.800 0.173 0.000 2.394 182 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 182 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 182 G C 1.658 176.718 174.900 0.266 0.000 1.165 182 G CA 0.404 45.681 45.100 0.295 0.000 0.784 182 G HN 0.344 nan 8.290 nan 0.000 0.535 183 K N 0.478 120.969 120.400 0.151 0.000 2.009 183 K HA 0.018 4.338 4.320 -0.000 0.000 0.210 183 K C 2.514 179.145 176.600 0.052 0.000 1.049 183 K CA 0.733 57.032 56.287 0.019 0.000 0.929 183 K CB -0.841 31.477 32.500 -0.304 0.000 0.714 183 K HN 0.330 nan 8.250 nan 0.000 0.440 184 L N 0.621 121.768 121.223 -0.126 0.000 2.131 184 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 184 L C 2.573 179.540 176.870 0.161 0.000 1.092 184 L CA 1.012 55.752 54.840 -0.167 0.000 0.759 184 L CB -0.676 41.245 42.059 -0.230 0.000 0.903 184 L HN 0.135 nan 8.230 nan 0.000 0.435 185 A N 0.460 123.431 122.820 0.252 0.000 1.908 185 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 185 A C 2.204 180.003 177.584 0.358 0.000 1.181 185 A CA 1.526 53.828 52.037 0.440 0.000 0.627 185 A CB -0.635 18.630 19.000 0.440 0.000 0.818 185 A HN 0.404 nan 8.150 nan 0.000 0.445 186 L N -2.515 118.871 121.223 0.271 0.000 2.240 186 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 186 L C 2.450 179.468 176.870 0.248 0.000 1.106 186 L CA 0.729 55.673 54.840 0.174 0.000 0.793 186 L CB -0.624 41.453 42.059 0.030 0.000 0.927 186 L HN 0.372 nan 8.230 nan 0.000 0.446 187 Y N 1.129 121.535 120.300 0.177 0.000 2.114 187 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 187 Y C 2.825 178.712 175.900 -0.021 0.000 1.165 187 Y CA 1.968 60.146 58.100 0.130 0.000 1.148 187 Y CB -0.696 37.825 38.460 0.102 0.000 0.972 187 Y HN 0.121 nan 8.280 nan 0.000 0.504 188 T N -0.737 113.855 114.554 0.064 0.000 2.814 188 T HA -0.026 4.324 4.350 -0.000 0.000 0.254 188 T C 2.190 176.802 174.700 -0.146 0.000 1.037 188 T CA 1.102 63.067 62.100 -0.224 0.000 1.143 188 T CB -0.690 67.690 68.868 -0.814 0.000 0.866 188 T HN 0.344 nan 8.240 nan 0.000 0.431 189 A N 0.591 123.386 122.820 -0.043 0.000 1.883 189 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 189 A C 2.590 180.161 177.584 -0.022 0.000 1.186 189 A CA 1.838 53.897 52.037 0.035 0.000 0.624 189 A CB -1.182 17.884 19.000 0.109 0.000 0.822 189 A HN 0.647 nan 8.150 nan 0.000 0.444 190 C N -2.098 117.168 119.300 -0.056 0.000 2.524 190 C HA 0.306 4.766 4.460 -0.000 0.000 0.284 190 C C 2.878 177.794 174.990 -0.123 0.000 1.346 190 C CA 0.158 59.102 59.018 -0.124 0.000 1.739 190 C CB -1.032 26.574 27.740 -0.223 0.000 2.119 190 C HN 0.671 nan 8.230 nan 0.000 0.501 191 G N -0.585 108.151 108.800 -0.107 0.000 2.492 191 G HA2 0.370 4.330 3.960 -0.000 0.000 0.214 191 G HA3 0.370 4.330 3.960 -0.000 0.000 0.214 191 G C 1.306 176.159 174.900 -0.077 0.000 1.147 191 G CA 1.098 46.128 45.100 -0.117 0.000 0.809 191 G HN 0.983 nan 8.290 nan 0.000 0.533 192 G N -1.094 107.677 108.800 -0.049 0.000 2.141 192 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.231 192 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.231 192 G C 0.196 175.096 174.900 -0.001 0.000 0.984 192 G CA 0.081 45.176 45.100 -0.008 0.000 0.660 192 G HN 0.706 nan 8.290 nan 0.000 0.525 193 V N 0.893 120.786 119.914 -0.034 0.000 2.686 193 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 193 V C 1.098 177.135 176.094 -0.095 0.000 1.055 193 V CA -0.207 62.083 62.300 -0.017 0.000 1.050 193 V CB 1.367 33.223 31.823 0.055 0.000 0.984 193 V HN 0.332 nan 8.190 nan 0.000 0.482 194 K N 6.003 126.365 120.400 -0.065 0.000 2.412 194 K HA 0.123 4.443 4.320 -0.000 0.000 0.284 194 K C -1.646 174.848 176.600 -0.176 0.000 1.046 194 K CA -1.074 55.114 56.287 -0.165 0.000 0.999 194 K CB 0.669 33.192 32.500 0.039 0.000 0.941 194 K HN 0.416 nan 8.250 nan 0.000 0.474 195 P HA -0.235 nan 4.420 nan 0.000 0.216 195 P C 0.852 178.205 177.300 0.088 0.000 1.157 195 P CA 1.338 64.364 63.100 -0.123 0.000 0.880 195 P CB 0.065 31.710 31.700 -0.093 0.000 0.791 196 H N -0.700 118.378 119.070 0.012 0.000 2.518 196 H HA -0.082 4.473 4.556 -0.000 0.000 0.292 196 H C 1.153 176.477 175.328 -0.007 0.000 1.068 196 H CA 0.753 56.802 56.048 0.002 0.000 1.275 196 H CB 0.192 29.913 29.762 -0.069 0.000 1.375 196 H HN 0.292 nan 8.280 nan 0.000 0.563 197 Q N -0.461 119.364 119.800 0.042 0.000 2.246 197 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 197 Q C -0.222 175.720 176.000 -0.097 0.000 0.883 197 Q CA -0.248 55.526 55.803 -0.048 0.000 0.952 197 Q CB 0.952 29.683 28.738 -0.011 0.000 1.078 197 Q HN 0.252 nan 8.270 nan 0.000 0.493 198 C N 0.795 120.045 119.300 -0.082 0.000 2.529 198 C HA 0.698 5.158 4.460 -0.000 0.000 0.329 198 C C -0.554 174.293 174.990 -0.238 0.000 1.194 198 C CA -0.972 57.955 59.018 -0.151 0.000 1.779 198 C CB 1.136 28.800 27.740 -0.128 0.000 2.322 198 C HN 0.365 nan 8.230 nan 0.000 0.500 199 L N 5.112 126.120 121.223 -0.358 0.000 2.457 199 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 199 L C -2.561 174.044 176.870 -0.443 0.000 0.979 199 L CA -1.431 53.082 54.840 -0.545 0.000 0.857 199 L CB 1.819 43.443 42.059 -0.726 0.000 1.213 199 L HN 0.457 nan 8.230 nan 0.000 0.418 200 P HA 0.307 nan 4.420 nan 0.000 0.286 200 P C -0.992 176.083 177.300 -0.376 0.000 1.269 200 P CA -0.078 62.826 63.100 -0.327 0.000 0.787 200 P CB 2.032 33.594 31.700 -0.230 0.000 0.920 204 D N 2.551 122.899 120.400 -0.085 0.000 2.347 204 D HA 0.378 5.018 4.640 -0.000 0.000 0.235 204 D C 0.598 176.852 176.300 -0.076 0.000 1.149 204 D CA -0.088 53.875 54.000 -0.061 0.000 0.850 204 D CB 1.897 42.683 40.800 -0.023 0.000 1.061 204 D HN 0.312 nan 8.370 nan 0.000 0.487 205 V N 1.695 121.574 119.914 -0.058 0.000 3.276 205 V HA 0.670 4.790 4.120 -0.000 0.000 0.319 205 V C 0.798 176.832 176.094 -0.100 0.000 1.427 205 V CA 0.461 62.740 62.300 -0.035 0.000 1.102 205 V CB -0.318 31.575 31.823 0.117 0.000 1.020 205 V HN 0.703 nan 8.190 nan 0.000 0.456 206 G N -0.156 108.523 108.800 -0.202 0.000 2.422 206 G HA2 0.270 4.230 3.960 -0.000 0.000 0.607 206 G HA3 0.270 4.230 3.960 -0.000 0.000 0.607 206 G C -0.444 174.347 174.900 -0.182 0.000 1.270 206 G CA 0.021 44.899 45.100 -0.370 0.000 0.992 206 G HN 1.287 nan 8.290 nan 0.000 0.499 207 T N -1.304 113.139 114.554 -0.185 0.000 2.932 207 T HA 0.573 4.923 4.350 -0.000 0.000 0.318 207 T C -0.602 174.012 174.700 -0.144 0.000 1.265 207 T CA 0.265 62.275 62.100 -0.151 0.000 1.036 207 T CB 1.700 70.455 68.868 -0.189 0.000 1.209 207 T HN 0.428 nan 8.240 nan 0.000 0.484 208 D N 2.083 122.410 120.400 -0.121 0.000 2.339 208 D HA 0.090 4.729 4.640 -0.000 0.000 0.217 208 D C 0.345 176.578 176.300 -0.112 0.000 1.050 208 D CA 0.038 53.980 54.000 -0.098 0.000 0.856 208 D CB 0.207 40.963 40.800 -0.074 0.000 0.922 208 D HN 0.392 nan 8.370 nan 0.000 0.518 209 N N 2.196 120.802 118.700 -0.157 0.000 2.402 209 N HA -0.049 4.691 4.740 -0.000 0.000 0.259 209 N C 1.114 176.517 175.510 -0.178 0.000 1.167 209 N CA 0.141 53.092 53.050 -0.166 0.000 0.949 209 N CB 0.729 39.090 38.487 -0.210 0.000 1.212 209 N HN -0.026 nan 8.380 nan 0.000 0.493 210 E N 2.042 122.169 120.200 -0.121 0.000 2.118 210 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 210 E C 1.117 177.646 176.600 -0.118 0.000 0.992 210 E CA 1.430 57.768 56.400 -0.103 0.000 0.804 210 E CB -0.266 29.394 29.700 -0.066 0.000 0.741 210 E HN 0.615 nan 8.360 nan 0.000 0.458 211 T N 2.363 116.846 114.554 -0.118 0.000 2.708 211 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 211 T C 2.176 176.778 174.700 -0.163 0.000 1.037 211 T CA 0.888 62.924 62.100 -0.107 0.000 1.146 211 T CB -0.286 68.534 68.868 -0.080 0.000 0.865 211 T HN 0.101 nan 8.240 nan 0.000 0.435 212 L N 0.445 121.493 121.223 -0.292 0.000 2.046 212 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 212 L C 2.518 179.081 176.870 -0.511 0.000 1.077 212 L CA 1.154 55.665 54.840 -0.548 0.000 0.747 212 L CB -0.753 40.693 42.059 -1.021 0.000 0.896 212 L HN 0.266 nan 8.230 nan 0.000 0.432 213 L N -0.305 120.698 121.223 -0.365 0.000 2.127 213 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 213 L C 2.270 179.092 176.870 -0.081 0.000 1.089 213 L CA 1.415 56.143 54.840 -0.186 0.000 0.757 213 L CB -0.383 41.603 42.059 -0.122 0.000 0.899 213 L HN 0.224 nan 8.230 nan 0.000 0.434 214 K N -1.004 119.348 120.400 -0.081 0.000 2.374 214 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 214 K C 0.184 176.780 176.600 -0.006 0.000 1.023 214 K CA -0.191 56.078 56.287 -0.030 0.000 1.103 214 K CB 0.162 32.646 32.500 -0.027 0.000 0.848 214 K HN 0.077 nan 8.250 nan 0.000 0.528 215 D N 2.384 122.775 120.400 -0.016 0.000 2.358 215 D HA 0.006 4.646 4.640 -0.000 0.000 0.258 215 D C -1.441 174.916 176.300 0.095 0.000 1.223 215 D CA -2.054 51.974 54.000 0.048 0.000 0.886 215 D CB 1.364 42.203 40.800 0.064 0.000 1.120 215 D HN -0.026 nan 8.370 nan 0.000 0.482 216 P HA -0.088 nan 4.420 nan 0.000 0.225 216 P C 1.254 178.611 177.300 0.094 0.000 1.148 216 P CA 0.625 63.770 63.100 0.074 0.000 0.779 216 P CB 0.432 32.164 31.700 0.053 0.000 0.780 217 L N -2.745 118.569 121.223 0.152 0.000 2.585 217 L HA 0.158 4.498 4.340 -0.000 0.000 0.226 217 L C 1.096 178.132 176.870 0.277 0.000 1.113 217 L CA -0.582 54.368 54.840 0.183 0.000 0.876 217 L CB -0.498 41.685 42.059 0.208 0.000 1.072 217 L HN -0.094 nan 8.230 nan 0.000 0.468 218 Y N 2.087 122.436 120.300 0.081 0.000 2.712 218 Y HA -0.079 4.471 4.550 -0.000 0.000 0.333 218 Y C 1.180 177.033 175.900 -0.078 0.000 1.225 218 Y CA -0.167 57.873 58.100 -0.099 0.000 1.499 218 Y CB 0.566 38.877 38.460 -0.249 0.000 1.288 218 Y HN 0.134 nan 8.280 nan 0.000 0.575 219 I N 2.128 122.320 120.570 -0.629 0.000 3.956 219 I HA 0.488 4.658 4.170 -0.000 0.000 0.333 219 I C 0.886 176.525 176.117 -0.797 0.000 1.302 219 I CA 0.040 60.992 61.300 -0.580 0.000 1.122 219 I CB -0.027 37.744 38.000 -0.381 0.000 1.013 219 I HN 0.562 nan 8.210 nan 0.000 0.405 220 G N 1.289 109.160 108.800 -1.549 0.000 2.552 220 G HA2 0.633 4.593 3.960 -0.000 0.000 0.318 220 G HA3 0.633 4.593 3.960 -0.000 0.000 0.318 220 G C -0.507 174.138 174.900 -0.424 0.000 1.240 220 G CA -0.995 43.564 45.100 -0.901 0.000 1.002 220 G HN 0.134 nan 8.290 nan 0.000 0.493 221 L N 0.306 121.446 121.223 -0.138 0.000 2.540 221 L HA 0.080 4.420 4.340 -0.000 0.000 0.276 221 L C 0.937 177.844 176.870 0.061 0.000 1.212 221 L CA 0.237 55.079 54.840 0.003 0.000 0.893 221 L CB 0.443 42.492 42.059 -0.016 0.000 1.138 221 L HN 0.456 nan 8.230 nan 0.000 0.491 222 R N 4.210 124.794 120.500 0.140 0.000 4.518 222 R HA 0.160 4.500 4.340 -0.000 0.000 0.243 222 R C -0.389 175.998 176.300 0.145 0.000 1.720 222 R CA -0.182 56.004 56.100 0.145 0.000 1.526 222 R CB -0.642 29.737 30.300 0.131 0.000 1.425 222 R HN 0.608 nan 8.270 nan 0.000 0.787 223 H N -1.518 117.594 119.070 0.070 0.000 3.046 223 H HA 0.325 4.881 4.556 -0.000 0.000 0.361 223 H C -0.795 174.548 175.328 0.025 0.000 1.235 223 H CA -1.161 54.913 56.048 0.044 0.000 1.146 223 H CB 0.976 30.778 29.762 0.067 0.000 1.859 223 H HN -0.206 nan 8.280 nan 0.000 0.548 224 K N 1.892 122.343 120.400 0.085 0.000 2.542 224 K HA 0.018 4.338 4.320 -0.000 0.000 0.276 224 K C 0.439 177.049 176.600 0.017 0.000 0.963 224 K CA -0.063 56.234 56.287 0.017 0.000 0.975 224 K CB 0.677 33.205 32.500 0.046 0.000 0.901 224 K HN 0.602 nan 8.250 nan 0.000 0.506 225 R N 1.346 121.824 120.500 -0.037 0.000 2.570 225 R HA 0.071 4.411 4.340 -0.000 0.000 0.277 225 R C 0.393 176.720 176.300 0.045 0.000 1.039 225 R CA -0.308 55.775 56.100 -0.029 0.000 1.065 225 R CB 0.158 30.420 30.300 -0.064 0.000 0.964 225 R HN 0.329 nan 8.270 nan 0.000 0.428 226 I N 4.686 125.315 120.570 0.097 0.000 2.396 226 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 226 I C 1.084 177.253 176.117 0.088 0.000 1.056 226 I CA 0.282 61.654 61.300 0.121 0.000 1.365 226 I CB 0.486 38.578 38.000 0.154 0.000 1.407 226 I HN 0.579 nan 8.210 nan 0.000 0.509 227 R N 3.450 123.976 120.500 0.043 0.000 3.112 227 R HA 0.817 5.157 4.340 -0.000 0.000 0.227 227 R C 0.395 176.732 176.300 0.060 0.000 1.519 227 R CA -0.566 55.526 56.100 -0.013 0.000 1.051 227 R CB 0.363 30.620 30.300 -0.071 0.000 1.652 227 R HN 0.719 nan 8.270 nan 0.000 0.517 228 G N 0.465 109.291 108.800 0.044 0.000 2.593 228 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.237 228 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.237 228 G C 0.438 175.411 174.900 0.123 0.000 1.312 228 G CA 0.540 45.682 45.100 0.071 0.000 0.896 228 G HN 0.565 nan 8.290 nan 0.000 0.574 229 Q N -0.046 119.811 119.800 0.096 0.000 2.170 229 Q HA 0.192 4.532 4.340 -0.000 0.000 0.203 229 Q C 2.940 179.008 176.000 0.114 0.000 0.976 229 Q CA 3.257 59.118 55.803 0.098 0.000 0.858 229 Q CB -0.768 28.010 28.738 0.067 0.000 0.907 229 Q HN 1.531 nan 8.270 nan 0.000 0.433 230 A N -0.599 122.292 122.820 0.118 0.000 1.877 230 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 230 A C 2.003 179.672 177.584 0.142 0.000 1.186 230 A CA 1.539 53.644 52.037 0.113 0.000 0.620 230 A CB -1.145 17.920 19.000 0.109 0.000 0.822 230 A HN 0.613 nan 8.150 nan 0.000 0.443 231 Y N 1.010 121.343 120.300 0.055 0.000 2.070 231 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 231 Y C 2.015 177.971 175.900 0.092 0.000 1.148 231 Y CA 2.318 60.458 58.100 0.067 0.000 1.125 231 Y CB -0.533 37.967 38.460 0.066 0.000 0.975 231 Y HN 0.399 nan 8.280 nan 0.000 0.492 232 D N 0.179 120.737 120.400 0.264 0.000 2.149 232 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 232 D C 1.759 178.116 176.300 0.095 0.000 1.001 232 D CA 1.924 56.027 54.000 0.171 0.000 0.849 232 D CB -0.305 40.594 40.800 0.165 0.000 0.939 232 D HN 0.453 nan 8.370 nan 0.000 0.449 233 D N -0.378 120.070 120.400 0.080 0.000 2.117 233 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 233 D C 2.127 178.450 176.300 0.038 0.000 0.982 233 D CA 0.283 54.321 54.000 0.063 0.000 0.828 233 D CB -0.333 40.500 40.800 0.055 0.000 0.967 233 D HN 0.150 nan 8.370 nan 0.000 0.464 234 L N 0.863 122.085 121.223 -0.002 0.000 2.012 234 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 234 L C 2.195 179.055 176.870 -0.015 0.000 1.073 234 L CA 1.289 56.110 54.840 -0.032 0.000 0.748 234 L CB -0.432 41.567 42.059 -0.100 0.000 0.891 234 L HN 0.015 nan 8.230 nan 0.000 0.431 235 L N -0.747 120.442 121.223 -0.056 0.000 2.046 235 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 235 L C 2.254 179.213 176.870 0.149 0.000 1.077 235 L CA 1.728 56.613 54.840 0.075 0.000 0.747 235 L CB -1.449 40.672 42.059 0.104 0.000 0.896 235 L HN 0.338 nan 8.230 nan 0.000 0.432 236 D N -0.423 120.073 120.400 0.159 0.000 2.117 236 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 236 D C 2.143 178.453 176.300 0.017 0.000 0.987 236 D CA 1.045 55.122 54.000 0.129 0.000 0.829 236 D CB 0.071 40.968 40.800 0.163 0.000 0.961 236 D HN 0.344 nan 8.370 nan 0.000 0.460 237 E N -0.798 119.420 120.200 0.031 0.000 2.077 237 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 237 E C 0.881 177.465 176.600 -0.026 0.000 0.989 237 E CA 0.042 56.442 56.400 -0.000 0.000 0.800 237 E CB -0.061 29.647 29.700 0.013 0.000 0.746 237 E HN 0.142 nan 8.360 nan 0.000 0.452 241 A N 2.131 124.796 122.820 -0.258 0.000 1.865 241 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 241 A C 2.339 179.696 177.584 -0.378 0.000 1.191 241 A CA 2.289 54.172 52.037 -0.257 0.000 0.623 241 A CB -0.934 17.946 19.000 -0.199 0.000 0.826 241 A HN 0.130 nan 8.150 nan 0.000 0.444 242 V N 0.708 120.302 119.914 -0.532 0.000 2.287 242 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 242 V C 2.978 178.827 176.094 -0.407 0.000 1.053 242 V CA 2.605 64.565 62.300 -0.567 0.000 1.027 242 V CB -1.528 29.825 31.823 -0.783 0.000 0.646 242 V HN 0.852 nan 8.190 nan 0.000 0.447 243 T N -3.371 110.984 114.554 -0.332 0.000 2.985 243 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 243 T C 1.958 176.592 174.700 -0.111 0.000 1.076 243 T CA 1.380 63.391 62.100 -0.149 0.000 1.135 243 T CB -0.236 68.616 68.868 -0.028 0.000 0.890 243 T HN 0.363 nan 8.240 nan 0.000 0.480 244 S N 1.140 116.748 115.700 -0.153 0.000 2.368 244 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 244 S C 2.139 176.643 174.600 -0.160 0.000 1.029 244 S CA 1.057 59.187 58.200 -0.116 0.000 0.988 244 S CB -0.282 62.850 63.200 -0.113 0.000 0.838 244 S HN 0.564 nan 8.310 nan 0.000 0.462 245 R N -0.186 120.131 120.500 -0.305 0.000 2.057 245 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 245 R C 1.504 177.609 176.300 -0.326 0.000 1.136 245 R CA 1.405 57.252 56.100 -0.420 0.000 0.952 245 R CB -0.212 29.619 30.300 -0.783 0.000 0.848 245 R HN 0.500 nan 8.270 nan 0.000 0.430 246 Y N -0.568 119.692 120.300 -0.067 0.000 2.462 246 Y HA 0.319 4.869 4.550 -0.000 0.000 0.261 246 Y C 0.956 176.835 175.900 -0.034 0.000 1.146 246 Y CA -0.255 57.814 58.100 -0.052 0.000 1.283 246 Y CB 1.127 39.539 38.460 -0.080 0.000 1.090 246 Y HN 0.424 nan 8.280 nan 0.000 0.526 250 C N 3.358 122.693 119.300 0.059 0.000 2.633 250 C HA 0.206 4.666 4.460 -0.000 0.000 0.415 250 C C 1.055 176.082 174.990 0.062 0.000 1.393 250 C CA -0.183 58.867 59.018 0.054 0.000 1.700 250 C CB -1.252 26.525 27.740 0.061 0.000 2.541 250 C HN 0.226 nan 8.230 nan 0.000 0.603 251 L N 7.251 128.521 121.223 0.080 0.000 2.313 251 L HA 0.431 4.771 4.340 -0.000 0.000 0.282 251 L C -0.599 176.328 176.870 0.095 0.000 1.092 251 L CA -0.125 54.798 54.840 0.139 0.000 0.831 251 L CB 0.555 42.733 42.059 0.198 0.000 1.159 251 L HN 0.638 nan 8.230 nan 0.000 0.442 252 I N 4.963 125.594 120.570 0.101 0.000 2.382 252 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 252 I C 0.032 176.132 176.117 -0.028 0.000 1.007 252 I CA 0.021 61.311 61.300 -0.016 0.000 1.142 252 I CB 1.614 39.576 38.000 -0.063 0.000 1.289 252 I HN 0.533 nan 8.210 nan 0.000 0.453 253 Q N 6.064 125.758 119.800 -0.177 0.000 2.340 253 Q HA 0.451 4.791 4.340 -0.000 0.000 0.259 253 Q C -1.368 174.420 176.000 -0.354 0.000 0.964 253 Q CA -0.603 54.961 55.803 -0.397 0.000 0.900 253 Q CB 0.756 29.279 28.738 -0.359 0.000 1.228 253 Q HN 0.418 nan 8.270 nan 0.000 0.449 254 F N 2.679 122.437 119.950 -0.321 0.000 2.427 254 F HA 0.279 4.806 4.527 -0.000 0.000 0.352 254 F C 0.404 176.148 175.800 -0.093 0.000 1.100 254 F CA -0.189 57.709 58.000 -0.170 0.000 1.191 254 F CB 1.204 39.992 39.000 -0.354 0.000 1.128 254 F HN 0.547 nan 8.300 nan 0.000 0.533 255 E N 1.432 121.769 120.200 0.228 0.000 2.272 255 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 255 E C -1.209 175.513 176.600 0.202 0.000 0.877 255 E CA -0.633 55.847 56.400 0.132 0.000 0.755 255 E CB 1.048 30.730 29.700 -0.030 0.000 1.192 255 E HN 0.469 nan 8.360 nan 0.000 0.422 256 D N 2.143 122.620 120.400 0.128 0.000 2.697 256 D HA -0.229 4.411 4.640 -0.000 0.000 0.235 256 D C -1.060 175.269 176.300 0.048 0.000 1.167 256 D CA 0.983 55.019 54.000 0.060 0.000 0.656 256 D CB -1.139 39.643 40.800 -0.030 0.000 1.025 256 D HN 0.211 nan 8.370 nan 0.000 0.419 257 F N 0.210 120.160 119.950 -0.001 0.000 2.432 257 F HA 0.632 5.159 4.527 -0.000 0.000 0.329 257 F C 1.206 176.997 175.800 -0.014 0.000 1.076 257 F CA -0.748 57.266 58.000 0.024 0.000 1.018 257 F CB 0.933 39.980 39.000 0.078 0.000 1.201 257 F HN 0.032 nan 8.300 nan 0.000 0.489 258 A N 2.316 125.227 122.820 0.152 0.000 2.425 258 A HA 0.112 4.432 4.320 -0.000 0.000 0.242 258 A C 1.345 178.981 177.584 0.086 0.000 1.077 258 A CA 0.007 52.088 52.037 0.073 0.000 0.781 258 A CB -0.113 18.901 19.000 0.022 0.000 1.020 258 A HN 0.935 nan 8.150 nan 0.000 0.494 259 N N 1.430 120.172 118.700 0.069 0.000 2.100 259 N HA -0.308 4.432 4.740 -0.000 0.000 0.199 259 N C 1.782 177.402 175.510 0.184 0.000 1.017 259 N CA 3.451 56.569 53.050 0.114 0.000 0.890 259 N CB -0.456 38.118 38.487 0.146 0.000 1.080 259 N HN 0.795 nan 8.380 nan 0.000 0.525 260 A N 0.234 123.142 122.820 0.146 0.000 1.859 260 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 260 A C 2.097 179.751 177.584 0.116 0.000 1.198 260 A CA 2.012 54.131 52.037 0.137 0.000 0.629 260 A CB -1.014 18.021 19.000 0.059 0.000 0.830 260 A HN 0.560 nan 8.150 nan 0.000 0.446 261 N N 0.338 119.089 118.700 0.085 0.000 2.104 261 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 261 N C 1.953 177.468 175.510 0.008 0.000 1.024 261 N CA 1.547 54.662 53.050 0.107 0.000 0.853 261 N CB -0.612 38.020 38.487 0.243 0.000 1.008 261 N HN 0.509 nan 8.380 nan 0.000 0.424 262 A N 1.023 123.832 122.820 -0.018 0.000 1.873 262 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 262 A C 2.127 179.525 177.584 -0.309 0.000 1.193 262 A CA 1.298 53.197 52.037 -0.231 0.000 0.629 262 A CB -1.087 17.759 19.000 -0.257 0.000 0.826 262 A HN 0.212 nan 8.150 nan 0.000 0.447 263 F N -0.607 119.292 119.950 -0.084 0.000 2.084 263 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 263 F C 2.668 178.411 175.800 -0.094 0.000 1.111 263 F CA 1.762 59.715 58.000 -0.079 0.000 1.224 263 F CB -0.366 38.607 39.000 -0.044 0.000 0.991 263 F HN 0.076 nan 8.300 nan 0.000 0.471 264 R N 0.422 120.987 120.500 0.108 0.000 2.112 264 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 264 R C 2.208 178.397 176.300 -0.186 0.000 1.137 264 R CA 1.907 58.001 56.100 -0.010 0.000 0.944 264 R CB -0.985 29.304 30.300 -0.018 0.000 0.857 264 R HN 0.326 nan 8.270 nan 0.000 0.435 265 L N 0.325 121.373 121.223 -0.291 0.000 2.042 265 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 265 L C 2.503 179.020 176.870 -0.589 0.000 1.076 265 L CA 0.840 55.338 54.840 -0.570 0.000 0.749 265 L CB -0.482 41.173 42.059 -0.673 0.000 0.893 265 L HN 0.223 nan 8.230 nan 0.000 0.432 266 L N -0.522 120.448 121.223 -0.423 0.000 1.994 266 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 266 L C 2.612 179.453 176.870 -0.048 0.000 1.071 266 L CA 1.958 56.656 54.840 -0.237 0.000 0.745 266 L CB -0.807 41.165 42.059 -0.145 0.000 0.892 266 L HN 0.281 nan 8.230 nan 0.000 0.431 267 H N -0.833 118.163 119.070 -0.124 0.000 2.387 267 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 267 H C 2.253 177.503 175.328 -0.129 0.000 1.090 267 H CA 1.563 57.564 56.048 -0.079 0.000 1.332 267 H CB 0.267 29.998 29.762 -0.052 0.000 1.386 267 H HN 0.365 nan 8.280 nan 0.000 0.516 268 K N -0.080 120.136 120.400 -0.307 0.000 2.103 268 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 268 K C 0.933 177.376 176.600 -0.262 0.000 1.052 268 K CA 1.453 57.468 56.287 -0.454 0.000 0.945 268 K CB 0.093 32.181 32.500 -0.685 0.000 0.722 268 K HN 0.444 nan 8.250 nan 0.000 0.443 269 Y N -0.970 119.340 120.300 0.016 0.000 2.444 269 Y HA 0.201 4.751 4.550 -0.000 0.000 0.249 269 Y C 2.046 178.030 175.900 0.140 0.000 1.134 269 Y CA -0.637 57.553 58.100 0.150 0.000 1.261 269 Y CB 0.326 38.944 38.460 0.263 0.000 1.143 269 Y HN -0.040 nan 8.280 nan 0.000 0.523 270 R N 1.288 121.904 120.500 0.193 0.000 2.159 270 R HA -0.237 4.103 4.340 -0.000 0.000 0.249 270 R C 1.088 177.443 176.300 0.092 0.000 1.136 270 R CA 2.322 58.525 56.100 0.172 0.000 0.951 270 R CB -0.125 30.257 30.300 0.137 0.000 0.876 270 R HN 0.334 nan 8.270 nan 0.000 0.440 271 N N -0.446 118.213 118.700 -0.068 0.000 2.280 271 N HA -0.043 4.697 4.740 -0.000 0.000 0.192 271 N C 1.027 176.138 175.510 -0.666 0.000 1.109 271 N CA 0.367 53.158 53.050 -0.432 0.000 0.855 271 N CB 0.571 38.903 38.487 -0.258 0.000 0.974 271 N HN 0.297 nan 8.380 nan 0.000 0.482 272 K N -0.362 119.896 120.400 -0.236 0.000 2.276 272 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 272 K C -0.221 176.260 176.600 -0.198 0.000 1.052 272 K CA 0.593 56.711 56.287 -0.282 0.000 0.984 272 K CB 0.453 32.724 32.500 -0.383 0.000 0.836 272 K HN -0.033 nan 8.250 nan 0.000 0.490 273 Y N -1.481 119.017 120.300 0.330 0.000 2.662 273 Y HA 0.296 4.846 4.550 -0.000 0.000 0.335 273 Y C -0.598 175.509 175.900 0.344 0.000 1.066 273 Y CA -1.440 56.828 58.100 0.280 0.000 1.116 273 Y CB 1.053 39.587 38.460 0.123 0.000 1.308 273 Y HN -0.182 nan 8.280 nan 0.000 0.502 274 C N 2.231 121.743 119.300 0.353 0.000 2.218 274 C HA 0.619 5.079 4.460 -0.000 0.000 0.353 274 C C 0.082 175.264 174.990 0.321 0.000 1.070 274 C CA 0.281 59.449 59.018 0.250 0.000 1.497 274 C CB -2.202 25.608 27.740 0.116 0.000 1.951 274 C HN 0.704 nan 8.230 nan 0.000 0.493 275 T N 4.517 119.315 114.554 0.406 0.000 2.868 275 T HA 0.810 5.160 4.350 -0.000 0.000 0.306 275 T C -1.133 173.890 174.700 0.540 0.000 1.224 275 T CA -0.392 61.973 62.100 0.442 0.000 1.012 275 T CB 1.403 70.550 68.868 0.466 0.000 1.221 275 T HN 1.072 nan 8.240 nan 0.000 0.499 276 F N 1.410 121.566 119.950 0.343 0.000 2.703 276 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 276 F C -1.552 174.404 175.800 0.261 0.000 1.126 276 F CA -1.127 57.059 58.000 0.310 0.000 0.959 276 F CB 1.267 40.543 39.000 0.461 0.000 1.297 276 F HN 0.507 nan 8.300 nan 0.000 0.441 277 N N 2.605 121.378 118.700 0.122 0.000 2.437 277 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 277 N C 0.008 175.545 175.510 0.045 0.000 0.983 277 N CA -0.059 52.957 53.050 -0.056 0.000 0.937 277 N CB 1.450 39.865 38.487 -0.120 0.000 1.122 277 N HN 0.962 nan 8.380 nan 0.000 0.499 278 D N 2.766 123.139 120.400 -0.046 0.000 2.104 278 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 278 D C 0.707 177.096 176.300 0.148 0.000 0.994 278 D CA 1.390 55.518 54.000 0.215 0.000 0.830 278 D CB 0.288 41.162 40.800 0.122 0.000 0.959 278 D HN 0.591 nan 8.370 nan 0.000 0.452 279 D N -0.483 119.952 120.400 0.059 0.000 2.178 279 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 279 D C 2.183 178.473 176.300 -0.017 0.000 0.980 279 D CA 0.631 54.650 54.000 0.032 0.000 0.842 279 D CB 0.318 41.121 40.800 0.005 0.000 0.948 279 D HN 0.389 nan 8.370 nan 0.000 0.472 280 I N 0.349 120.871 120.570 -0.080 0.000 2.512 280 I HA -0.153 4.017 4.170 -0.000 0.000 0.247 280 I C 2.328 178.381 176.117 -0.107 0.000 1.094 280 I CA 0.601 61.829 61.300 -0.120 0.000 1.427 280 I CB 0.017 37.877 38.000 -0.233 0.000 1.149 280 I HN -0.166 nan 8.210 nan 0.000 0.438 281 Q N 0.510 120.192 119.800 -0.195 0.000 2.226 281 Q HA 0.058 4.397 4.340 -0.000 0.000 0.199 281 Q C 2.291 177.964 176.000 -0.545 0.000 0.945 281 Q CA 1.129 56.590 55.803 -0.570 0.000 0.861 281 Q CB -0.241 27.827 28.738 -1.117 0.000 0.953 281 Q HN 0.524 nan 8.270 nan 0.000 0.490 282 G N 0.644 109.352 108.800 -0.153 0.000 2.418 282 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 282 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 282 G C 1.384 176.358 174.900 0.124 0.000 1.158 282 G CA 1.442 46.613 45.100 0.120 0.000 0.771 282 G HN 0.255 nan 8.290 nan 0.000 0.545 283 T N 1.786 116.403 114.554 0.105 0.000 2.746 283 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 283 T C 2.818 177.588 174.700 0.118 0.000 1.039 283 T CA 1.506 63.677 62.100 0.118 0.000 1.142 283 T CB -0.418 68.514 68.868 0.107 0.000 0.866 283 T HN 0.374 nan 8.240 nan 0.000 0.444 284 A N 1.304 124.169 122.820 0.075 0.000 1.865 284 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 284 A C 2.600 180.269 177.584 0.142 0.000 1.191 284 A CA 2.219 54.321 52.037 0.108 0.000 0.623 284 A CB -1.279 17.754 19.000 0.055 0.000 0.826 284 A HN 0.435 nan 8.150 nan 0.000 0.444 285 S N -1.072 114.706 115.700 0.130 0.000 2.359 285 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 285 S C 1.962 176.675 174.600 0.187 0.000 1.039 285 S CA 1.794 60.113 58.200 0.198 0.000 1.042 285 S CB -0.587 62.785 63.200 0.287 0.000 0.915 285 S HN 0.510 nan 8.310 nan 0.000 0.439 286 V N 1.499 121.516 119.914 0.173 0.000 2.515 286 V HA -0.017 4.103 4.120 -0.000 0.000 0.250 286 V C 2.497 178.734 176.094 0.238 0.000 1.058 286 V CA 1.919 64.322 62.300 0.172 0.000 1.064 286 V CB -0.941 30.919 31.823 0.062 0.000 0.675 286 V HN 0.577 nan 8.190 nan 0.000 0.461 287 A N -0.662 122.288 122.820 0.216 0.000 1.898 287 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 287 A C 2.304 180.084 177.584 0.326 0.000 1.181 287 A CA 2.063 54.279 52.037 0.298 0.000 0.620 287 A CB -0.672 18.524 19.000 0.326 0.000 0.819 287 A HN 0.418 nan 8.150 nan 0.000 0.442 288 V N -0.203 119.849 119.914 0.231 0.000 2.453 288 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 288 V C 3.002 179.171 176.094 0.125 0.000 1.048 288 V CA 1.637 64.039 62.300 0.170 0.000 1.049 288 V CB -1.053 30.862 31.823 0.153 0.000 0.672 288 V HN 0.601 nan 8.190 nan 0.000 0.457 289 A N 0.572 123.475 122.820 0.138 0.000 1.972 289 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 289 A C 2.375 179.901 177.584 -0.097 0.000 1.169 289 A CA 1.925 54.004 52.037 0.070 0.000 0.635 289 A CB -1.002 18.090 19.000 0.153 0.000 0.810 289 A HN 0.526 nan 8.150 nan 0.000 0.446 290 G N -0.395 108.336 108.800 -0.114 0.000 2.403 290 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 290 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 290 G C 1.532 176.432 174.900 0.001 0.000 1.154 290 G CA 0.843 45.730 45.100 -0.354 0.000 0.784 290 G HN 0.418 nan 8.290 nan 0.000 0.538 291 L N -0.260 121.037 121.223 0.124 0.000 2.027 291 L HA -0.034 4.305 4.340 -0.000 0.000 0.206 291 L C 2.783 179.624 176.870 -0.049 0.000 1.074 291 L CA 0.345 55.184 54.840 -0.001 0.000 0.745 291 L CB -0.572 41.456 42.059 -0.051 0.000 0.898 291 L HN 0.109 nan 8.230 nan 0.000 0.433 292 L N 0.363 121.571 121.223 -0.024 0.000 2.043 292 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 292 L C 2.789 179.636 176.870 -0.039 0.000 1.075 292 L CA 2.206 57.033 54.840 -0.022 0.000 0.752 292 L CB -1.272 40.785 42.059 -0.003 0.000 0.891 292 L HN 0.214 nan 8.230 nan 0.000 0.432 293 A N -1.133 121.641 122.820 -0.077 0.000 1.930 293 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 293 A C 2.442 179.993 177.584 -0.055 0.000 1.175 293 A CA 1.450 53.433 52.037 -0.090 0.000 0.627 293 A CB -0.819 18.068 19.000 -0.187 0.000 0.815 293 A HN 0.381 nan 8.150 nan 0.000 0.443 294 A N -0.287 122.505 122.820 -0.047 0.000 2.019 294 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 294 A C 1.994 179.580 177.584 0.003 0.000 1.164 294 A CA 1.233 53.263 52.037 -0.012 0.000 0.644 294 A CB -0.575 18.416 19.000 -0.014 0.000 0.805 294 A HN 0.476 nan 8.150 nan 0.000 0.449 295 L N -1.251 119.969 121.223 -0.006 0.000 2.362 295 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 295 L C 2.394 179.288 176.870 0.041 0.000 1.134 295 L CA 0.840 55.703 54.840 0.039 0.000 0.807 295 L CB -0.270 41.810 42.059 0.035 0.000 0.927 295 L HN 0.349 nan 8.230 nan 0.000 0.447 296 R N -0.687 119.826 120.500 0.021 0.000 2.310 296 R HA 0.117 4.457 4.340 -0.000 0.000 0.202 296 R C 1.711 178.026 176.300 0.025 0.000 0.933 296 R CA 0.498 56.610 56.100 0.020 0.000 1.054 296 R CB 0.203 30.508 30.300 0.008 0.000 0.985 296 R HN 0.376 nan 8.270 nan 0.000 0.489 297 I N -0.800 119.790 120.570 0.034 0.000 3.445 297 I HA -0.067 4.103 4.170 -0.000 0.000 0.288 297 I C 1.705 177.851 176.117 0.049 0.000 1.198 297 I CA 0.782 62.106 61.300 0.040 0.000 1.417 297 I CB 0.195 38.224 38.000 0.048 0.000 1.205 297 I HN 0.095 nan 8.210 nan 0.000 0.448 298 T N -2.189 112.405 114.554 0.067 0.000 3.113 298 T HA 0.054 4.404 4.350 -0.000 0.000 0.256 298 T C 0.795 175.529 174.700 0.056 0.000 1.131 298 T CA -0.116 62.032 62.100 0.079 0.000 1.074 298 T CB -0.045 68.916 68.868 0.155 0.000 0.944 298 T HN 0.097 nan 8.240 nan 0.000 0.516 299 K N 1.855 122.285 120.400 0.051 0.000 3.035 299 K HA -0.162 4.158 4.320 -0.000 0.000 0.262 299 K C -0.389 176.232 176.600 0.035 0.000 1.024 299 K CA 1.018 57.326 56.287 0.036 0.000 0.748 299 K CB -2.532 29.981 32.500 0.023 0.000 1.247 299 K HN 0.845 nan 8.250 nan 0.000 0.482 300 N N -0.776 117.959 118.700 0.059 0.000 3.278 300 N HA 0.454 5.194 4.740 -0.000 0.000 0.307 300 N C -0.590 174.971 175.510 0.086 0.000 1.551 300 N CA -0.970 52.109 53.050 0.048 0.000 0.794 300 N CB 0.948 39.434 38.487 -0.002 0.000 1.770 300 N HN -0.005 nan 8.380 nan 0.000 0.612 301 R N -0.429 120.118 120.500 0.078 0.000 2.668 301 R HA 0.396 4.736 4.340 -0.000 0.000 0.279 301 R C 0.883 177.283 176.300 0.167 0.000 0.976 301 R CA -0.868 55.290 56.100 0.095 0.000 0.978 301 R CB 1.731 32.067 30.300 0.059 0.000 1.133 301 R HN 0.528 nan 8.270 nan 0.000 0.484 302 L N 1.304 122.613 121.223 0.143 0.000 2.189 302 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 302 L C 1.703 178.683 176.870 0.184 0.000 1.097 302 L CA 1.718 56.654 54.840 0.161 0.000 0.764 302 L CB -0.013 42.090 42.059 0.072 0.000 0.900 302 L HN 0.689 nan 8.230 nan 0.000 0.436 303 S N -1.781 113.992 115.700 0.122 0.000 2.603 303 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 303 S C 1.208 175.853 174.600 0.075 0.000 0.972 303 S CA 0.566 58.821 58.200 0.092 0.000 0.935 303 S CB -0.269 62.967 63.200 0.060 0.000 0.769 303 S HN 0.466 nan 8.310 nan 0.000 0.536 304 D N 0.822 121.265 120.400 0.072 0.000 2.333 304 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 304 D C 0.235 176.457 176.300 -0.131 0.000 0.984 304 D CA 0.547 54.517 54.000 -0.049 0.000 0.873 304 D CB 0.036 40.755 40.800 -0.135 0.000 0.935 304 D HN 0.471 nan 8.370 nan 0.000 0.521 305 H N -0.496 118.580 119.070 0.010 0.000 2.509 305 H HA 0.379 4.935 4.556 -0.000 0.000 0.359 305 H C -0.014 175.330 175.328 0.027 0.000 1.253 305 H CA 0.236 56.285 56.048 0.002 0.000 1.373 305 H CB 0.949 30.699 29.762 -0.020 0.000 1.555 305 H HN -0.328 nan 8.280 nan 0.000 0.586 306 T N 1.762 116.408 114.554 0.154 0.000 2.985 306 T HA 0.292 4.642 4.350 -0.000 0.000 0.315 306 T C -0.859 173.909 174.700 0.114 0.000 1.001 306 T CA -0.692 61.497 62.100 0.149 0.000 1.016 306 T CB 0.335 69.254 68.868 0.084 0.000 0.993 306 T HN 0.247 nan 8.240 nan 0.000 0.454 307 V N 4.446 124.441 119.914 0.135 0.000 2.546 307 V HA 0.544 4.664 4.120 -0.000 0.000 0.284 307 V C -0.197 175.939 176.094 0.071 0.000 1.050 307 V CA -0.821 61.472 62.300 -0.011 0.000 0.981 307 V CB 1.301 33.058 31.823 -0.110 0.000 0.990 307 V HN 0.642 nan 8.190 nan 0.000 0.474 308 L N 5.879 127.055 121.223 -0.079 0.000 2.343 308 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 308 L C -0.985 175.861 176.870 -0.040 0.000 0.996 308 L CA -0.042 54.828 54.840 0.050 0.000 0.831 308 L CB 1.030 43.094 42.059 0.008 0.000 1.232 308 L HN 0.438 nan 8.230 nan 0.000 0.413 309 F N 3.265 123.267 119.950 0.088 0.000 2.408 309 F HA 0.442 4.969 4.527 -0.000 0.000 0.344 309 F C 0.730 176.601 175.800 0.118 0.000 1.112 309 F CA -0.187 57.867 58.000 0.090 0.000 1.096 309 F CB 1.193 40.207 39.000 0.024 0.000 1.129 309 F HN 0.412 nan 8.300 nan 0.000 0.486 310 Q N 3.074 123.079 119.800 0.341 0.000 2.456 310 Q HA 0.515 4.855 4.340 -0.000 0.000 0.234 310 Q C -0.249 175.875 176.000 0.208 0.000 1.061 310 Q CA -0.225 55.734 55.803 0.259 0.000 0.896 310 Q CB 0.846 29.757 28.738 0.289 0.000 1.233 310 Q HN 0.990 nan 8.270 nan 0.000 0.506 311 G N 1.464 110.364 108.800 0.167 0.000 2.465 311 G HA2 0.175 4.134 3.960 -0.000 0.000 0.681 311 G HA3 0.175 4.134 3.960 -0.000 0.000 0.681 311 G C -0.956 173.986 174.900 0.071 0.000 1.340 311 G CA -0.330 44.837 45.100 0.112 0.000 0.884 311 G HN 0.527 nan 8.290 nan 0.000 0.650 312 A N 0.299 123.132 122.820 0.021 0.000 2.676 312 A HA 0.816 5.136 4.320 -0.000 0.000 0.258 312 A C 0.980 178.559 177.584 -0.009 0.000 0.898 312 A CA 1.105 53.113 52.037 -0.047 0.000 1.087 312 A CB -0.063 18.912 19.000 -0.042 0.000 1.214 312 A HN 2.160 nan 8.150 nan 0.000 0.474 313 G N -0.574 108.248 108.800 0.036 0.000 2.849 313 G HA2 0.401 4.361 3.960 -0.000 0.000 0.174 313 G HA3 0.401 4.361 3.960 -0.000 0.000 0.174 313 G C 0.607 175.618 174.900 0.186 0.000 1.370 313 G CA 0.192 45.362 45.100 0.117 0.000 1.040 313 G HN 0.286 nan 8.290 nan 0.000 0.582 314 E N -0.159 120.131 120.200 0.149 0.000 2.049 314 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 314 E C 2.793 179.411 176.600 0.030 0.000 1.007 314 E CA 1.372 57.771 56.400 -0.001 0.000 0.809 314 E CB -0.244 29.356 29.700 -0.166 0.000 0.749 314 E HN 0.366 nan 8.360 nan 0.000 0.450 315 A N 1.577 124.421 122.820 0.040 0.000 1.858 315 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 315 A C 2.432 180.048 177.584 0.053 0.000 1.190 315 A CA 1.835 53.913 52.037 0.068 0.000 0.617 315 A CB -0.914 18.148 19.000 0.104 0.000 0.827 315 A HN 0.301 nan 8.150 nan 0.000 0.443 316 A N -0.025 122.788 122.820 -0.011 0.000 1.849 316 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 316 A C 2.197 179.476 177.584 -0.508 0.000 1.202 316 A CA 1.806 53.635 52.037 -0.347 0.000 0.629 316 A CB -0.990 17.788 19.000 -0.370 0.000 0.834 316 A HN 0.501 nan 8.150 nan 0.000 0.447 317 L N -0.726 120.353 121.223 -0.239 0.000 2.043 317 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 317 L C 2.825 179.706 176.870 0.018 0.000 1.075 317 L CA 1.292 56.065 54.840 -0.111 0.000 0.752 317 L CB -0.925 41.190 42.059 0.094 0.000 0.891 317 L HN 0.544 nan 8.230 nan 0.000 0.432 318 G N 0.034 108.884 108.800 0.082 0.000 2.402 318 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 318 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 318 G C 1.594 176.541 174.900 0.078 0.000 1.162 318 G CA 0.585 45.737 45.100 0.088 0.000 0.777 318 G HN 0.277 nan 8.290 nan 0.000 0.539 319 I N 1.320 121.939 120.570 0.081 0.000 2.202 319 I HA -0.116 4.053 4.170 -0.000 0.000 0.242 319 I C 3.306 179.546 176.117 0.205 0.000 1.091 319 I CA 0.865 62.282 61.300 0.194 0.000 1.368 319 I CB -0.231 38.000 38.000 0.386 0.000 1.058 319 I HN 0.230 nan 8.210 nan 0.000 0.410 320 A N 0.939 123.763 122.820 0.006 0.000 1.892 320 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 320 A C 2.197 179.901 177.584 0.200 0.000 1.188 320 A CA 2.314 54.347 52.037 -0.006 0.000 0.631 320 A CB -1.076 17.512 19.000 -0.687 0.000 0.822 320 A HN 0.558 nan 8.150 nan 0.000 0.447 321 N N -0.181 118.638 118.700 0.200 0.000 2.120 321 N HA -0.120 4.619 4.740 -0.000 0.000 0.188 321 N C 1.778 177.402 175.510 0.190 0.000 1.024 321 N CA 1.358 54.550 53.050 0.236 0.000 0.852 321 N CB -0.176 38.428 38.487 0.194 0.000 1.003 321 N HN 0.498 nan 8.380 nan 0.000 0.424 322 L N 0.925 122.251 121.223 0.172 0.000 2.156 322 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 322 L C 2.302 179.269 176.870 0.162 0.000 1.095 322 L CA 0.588 55.526 54.840 0.164 0.000 0.770 322 L CB -0.269 41.888 42.059 0.163 0.000 0.914 322 L HN 0.225 nan 8.230 nan 0.000 0.439 323 I N -0.695 119.984 120.570 0.182 0.000 2.179 323 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 323 I C 1.482 177.692 176.117 0.154 0.000 1.088 323 I CA 0.532 61.933 61.300 0.168 0.000 1.357 323 I CB -0.216 37.906 38.000 0.202 0.000 1.051 323 I HN -0.052 nan 8.210 nan 0.000 0.409 329 K N 1.836 122.265 120.400 0.048 0.000 2.280 329 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 329 K C 1.324 177.947 176.600 0.038 0.000 1.047 329 K CA 1.333 57.646 56.287 0.043 0.000 0.942 329 K CB 0.236 32.764 32.500 0.047 0.000 0.739 329 K HN 0.179 nan 8.250 nan 0.000 0.457 330 E N -1.563 118.662 120.200 0.041 0.000 2.371 330 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 330 E C 0.883 177.503 176.600 0.032 0.000 1.012 330 E CA 0.677 57.100 56.400 0.038 0.000 0.860 330 E CB 0.468 30.194 29.700 0.044 0.000 0.811 330 E HN 0.558 nan 8.360 nan 0.000 0.502 331 G N 1.101 109.920 108.800 0.031 0.000 2.227 331 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.168 331 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.168 331 G C 0.141 175.055 174.900 0.023 0.000 1.006 331 G CA 0.054 45.169 45.100 0.025 0.000 0.684 331 G HN 0.204 nan 8.290 nan 0.000 0.489 332 V N 2.013 121.943 119.914 0.028 0.000 3.133 332 V HA 0.717 4.837 4.120 -0.000 0.000 0.305 332 V C 1.145 177.252 176.094 0.021 0.000 1.084 332 V CA 0.663 62.978 62.300 0.025 0.000 1.089 332 V CB 1.627 33.469 31.823 0.032 0.000 1.073 332 V HN 1.241 nan 8.190 nan 0.000 0.477 333 S N 3.708 119.416 115.700 0.013 0.000 2.632 333 S HA 0.323 4.793 4.470 -0.000 0.000 0.271 333 S C 0.860 175.463 174.600 0.004 0.000 1.260 333 S CA -0.038 58.166 58.200 0.007 0.000 1.010 333 S CB 1.344 64.543 63.200 -0.001 0.000 0.965 333 S HN 0.774 nan 8.310 nan 0.000 0.534 334 K N 0.931 121.332 120.400 0.001 0.000 2.044 334 K HA -0.165 4.154 4.320 -0.000 0.000 0.210 334 K C 2.098 178.675 176.600 -0.038 0.000 1.049 334 K CA 1.974 58.257 56.287 -0.006 0.000 0.927 334 K CB -0.363 32.134 32.500 -0.004 0.000 0.713 334 K HN 0.753 nan 8.250 nan 0.000 0.443 335 E N 0.533 120.708 120.200 -0.042 0.000 2.038 335 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 335 E C 1.923 178.487 176.600 -0.060 0.000 1.000 335 E CA 1.824 58.186 56.400 -0.064 0.000 0.803 335 E CB -0.042 29.630 29.700 -0.047 0.000 0.750 335 E HN 0.447 nan 8.360 nan 0.000 0.448 336 E N 0.273 120.452 120.200 -0.034 0.000 2.077 336 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 336 E C 2.039 178.633 176.600 -0.009 0.000 0.989 336 E CA 1.070 57.456 56.400 -0.024 0.000 0.800 336 E CB -0.184 29.512 29.700 -0.007 0.000 0.746 336 E HN 0.265 nan 8.360 nan 0.000 0.452 337 A N 1.240 124.064 122.820 0.008 0.000 1.908 337 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 337 A C 2.205 179.825 177.584 0.059 0.000 1.181 337 A CA 1.257 53.320 52.037 0.044 0.000 0.627 337 A CB -0.657 18.376 19.000 0.054 0.000 0.818 337 A HN 0.173 nan 8.150 nan 0.000 0.445 338 I N -0.706 119.859 120.570 -0.008 0.000 2.493 338 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 338 I C 2.208 178.352 176.117 0.046 0.000 1.160 338 I CA 1.225 62.507 61.300 -0.030 0.000 1.445 338 I CB -0.218 37.597 38.000 -0.309 0.000 1.086 338 I HN 0.301 nan 8.210 nan 0.000 0.433 339 K N 0.697 121.054 120.400 -0.073 0.000 2.283 339 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 339 K C 1.872 178.377 176.600 -0.158 0.000 1.048 339 K CA 0.854 56.965 56.287 -0.292 0.000 0.948 339 K CB -0.039 32.328 32.500 -0.222 0.000 0.742 339 K HN 0.355 nan 8.250 nan 0.000 0.458 340 R N 0.187 120.726 120.500 0.064 0.000 2.297 340 R HA 0.125 4.465 4.340 -0.000 0.000 0.197 340 R C 0.031 176.522 176.300 0.318 0.000 0.943 340 R CA 0.216 56.436 56.100 0.199 0.000 1.038 340 R CB 0.127 30.524 30.300 0.162 0.000 0.957 340 R HN 0.025 nan 8.270 nan 0.000 0.484 341 I N 0.265 121.013 120.570 0.298 0.000 2.377 341 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 341 I C -0.546 175.700 176.117 0.215 0.000 0.987 341 I CA -0.389 61.121 61.300 0.349 0.000 1.185 341 I CB 0.988 39.188 38.000 0.332 0.000 1.341 341 I HN -0.111 nan 8.210 nan 0.000 0.455 345 D N 1.973 122.406 120.400 0.055 0.000 2.621 345 D HA 0.441 5.081 4.640 -0.000 0.000 0.255 345 D C 1.459 177.783 176.300 0.040 0.000 1.122 345 D CA 0.087 54.113 54.000 0.043 0.000 1.096 345 D CB 1.228 42.044 40.800 0.027 0.000 1.282 345 D HN 0.588 nan 8.370 nan 0.000 0.619 346 S N -0.648 115.071 115.700 0.032 0.000 2.420 346 S HA -0.223 4.247 4.470 -0.000 0.000 0.237 346 S C 1.198 175.814 174.600 0.026 0.000 1.023 346 S CA 0.846 59.063 58.200 0.027 0.000 0.991 346 S CB -0.454 62.758 63.200 0.021 0.000 0.792 346 S HN 0.450 nan 8.310 nan 0.000 0.488 347 K N 1.238 121.654 120.400 0.026 0.000 2.356 347 K HA 0.400 4.720 4.320 -0.000 0.000 0.195 347 K C 1.336 177.954 176.600 0.030 0.000 1.037 347 K CA 0.718 57.020 56.287 0.025 0.000 1.014 347 K CB -0.006 32.507 32.500 0.021 0.000 0.815 347 K HN 0.600 nan 8.250 nan 0.000 0.507 348 G N 1.099 109.920 108.800 0.036 0.000 2.315 348 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.296 348 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.296 348 G C -1.690 173.238 174.900 0.046 0.000 1.289 348 G CA -0.797 44.327 45.100 0.041 0.000 0.996 348 G HN 0.072 nan 8.290 nan 0.000 0.487 349 L N 0.694 121.945 121.223 0.045 0.000 2.525 349 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 349 L C 0.710 177.615 176.870 0.058 0.000 1.218 349 L CA 0.052 54.925 54.840 0.056 0.000 0.878 349 L CB 0.168 42.237 42.059 0.016 0.000 1.127 349 L HN 0.411 nan 8.230 nan 0.000 0.492 350 I N 6.631 127.239 120.570 0.063 0.000 2.347 350 I HA 0.194 4.364 4.170 -0.000 0.000 0.294 350 I C -0.220 175.908 176.117 0.019 0.000 1.090 350 I CA -0.297 61.020 61.300 0.028 0.000 1.314 350 I CB 0.348 38.348 38.000 -0.001 0.000 1.423 350 I HN 0.508 nan 8.210 nan 0.000 0.503 351 V N 3.167 123.105 119.914 0.039 0.000 2.864 351 V HA 0.484 4.604 4.120 -0.000 0.000 0.314 351 V C -0.018 176.098 176.094 0.036 0.000 1.073 351 V CA -1.310 61.030 62.300 0.067 0.000 0.956 351 V CB 1.702 33.618 31.823 0.156 0.000 1.023 351 V HN 0.644 nan 8.190 nan 0.000 0.435 352 K N 1.656 122.077 120.400 0.036 0.000 2.524 352 K HA 0.310 4.630 4.320 -0.000 0.000 0.279 352 K C 1.232 177.851 176.600 0.033 0.000 0.993 352 K CA 1.404 57.703 56.287 0.021 0.000 1.030 352 K CB -0.058 32.462 32.500 0.033 0.000 0.891 352 K HN 2.007 nan 8.250 nan 0.000 0.488 353 G N 2.635 111.445 108.800 0.017 0.000 2.155 353 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 353 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 353 G C 0.271 175.184 174.900 0.022 0.000 0.983 353 G CA 0.663 45.774 45.100 0.019 0.000 0.676 353 G HN 0.717 nan 8.290 nan 0.000 0.528 357 S N -1.211 114.490 115.700 0.003 0.000 3.572 357 S HA -0.138 4.332 4.470 -0.000 0.000 0.394 357 S C -0.571 174.027 174.600 -0.003 0.000 0.923 357 S CA 1.209 59.409 58.200 0.000 0.000 1.291 357 S CB -1.591 61.612 63.200 0.004 0.000 0.914 357 S HN 1.280 nan 8.310 nan 0.000 0.545 358 L N 0.882 122.100 121.223 -0.008 0.000 2.381 358 L HA 0.750 5.090 4.340 -0.000 0.000 0.268 358 L C 0.486 177.341 176.870 -0.026 0.000 0.997 358 L CA -0.004 54.828 54.840 -0.014 0.000 0.818 358 L CB 2.042 44.093 42.059 -0.013 0.000 1.310 358 L HN 0.373 nan 8.230 nan 0.000 0.416 359 T N 1.635 116.167 114.554 -0.037 0.000 2.943 359 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 359 T C -1.952 172.705 174.700 -0.070 0.000 1.015 359 T CA -1.919 60.147 62.100 -0.057 0.000 1.042 359 T CB 1.520 70.342 68.868 -0.076 0.000 1.055 359 T HN 0.371 nan 8.240 nan 0.000 0.500 360 P HA -0.086 nan 4.420 nan 0.000 0.217 360 P C 0.917 178.141 177.300 -0.127 0.000 1.151 360 P CA 1.237 64.275 63.100 -0.103 0.000 0.849 360 P CB 0.181 31.811 31.700 -0.116 0.000 0.787 361 E N -0.618 119.484 120.200 -0.164 0.000 2.106 361 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 361 E C 1.878 178.471 176.600 -0.011 0.000 0.984 361 E CA 1.130 57.428 56.400 -0.170 0.000 0.806 361 E CB -0.425 29.075 29.700 -0.333 0.000 0.750 361 E HN 0.269 nan 8.360 nan 0.000 0.458 362 K N 0.279 120.667 120.400 -0.020 0.000 2.103 362 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 362 K C 2.059 178.688 176.600 0.049 0.000 1.052 362 K CA 1.045 57.357 56.287 0.041 0.000 0.945 362 K CB 0.029 32.524 32.500 -0.008 0.000 0.722 362 K HN -0.031 nan 8.250 nan 0.000 0.443 363 E N 0.923 121.122 120.200 -0.002 0.000 2.273 363 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 363 E C 1.645 178.224 176.600 -0.034 0.000 1.002 363 E CA 1.251 57.635 56.400 -0.025 0.000 0.828 363 E CB -0.196 29.484 29.700 -0.033 0.000 0.747 363 E HN 0.354 nan 8.360 nan 0.000 0.491 364 H N -1.822 117.144 119.070 -0.173 0.000 2.421 364 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 364 H C 0.402 175.390 175.328 -0.565 0.000 1.087 364 H CA 1.225 57.055 56.048 -0.363 0.000 1.330 364 H CB 0.117 29.613 29.762 -0.443 0.000 1.388 364 H HN 0.263 nan 8.280 nan 0.000 0.526 365 F N -0.256 119.552 119.950 -0.237 0.000 2.654 365 F HA 0.339 4.866 4.527 -0.000 0.000 0.303 365 F C 0.783 176.109 175.800 -0.789 0.000 1.099 365 F CA -0.189 57.516 58.000 -0.493 0.000 1.270 365 F CB 0.554 39.336 39.000 -0.364 0.000 1.024 365 F HN 0.042 nan 8.300 nan 0.000 0.548 366 A N 0.796 123.400 122.820 -0.359 0.000 2.396 366 A HA 0.395 4.715 4.320 -0.000 0.000 0.279 366 A C -0.283 177.088 177.584 -0.354 0.000 1.165 366 A CA -0.092 51.756 52.037 -0.316 0.000 0.824 366 A CB -0.272 18.656 19.000 -0.121 0.000 1.100 366 A HN 0.245 nan 8.150 nan 0.000 0.516 367 H N 1.151 120.095 119.070 -0.210 0.000 2.615 367 H HA 0.307 4.863 4.556 -0.000 0.000 0.346 367 H C -0.171 175.165 175.328 0.014 0.000 1.200 367 H CA -0.933 54.990 56.048 -0.209 0.000 1.264 367 H CB 0.762 30.186 29.762 -0.563 0.000 1.699 367 H HN 0.650 nan 8.280 nan 0.000 0.567 368 E N 2.028 122.352 120.200 0.207 0.000 2.265 368 E HA 0.095 4.445 4.350 -0.000 0.000 0.272 368 E C -0.094 176.702 176.600 0.326 0.000 1.067 368 E CA 0.541 57.056 56.400 0.192 0.000 0.900 368 E CB 0.415 30.186 29.700 0.118 0.000 1.017 368 E HN 0.431 nan 8.360 nan 0.000 0.431 369 H N 0.916 120.100 119.070 0.190 0.000 3.043 369 H HA 0.046 4.602 4.556 -0.000 0.000 0.317 369 H C -0.331 175.081 175.328 0.140 0.000 1.321 369 H CA -0.849 55.326 56.048 0.212 0.000 1.243 369 H CB 0.806 30.804 29.762 0.393 0.000 1.924 369 H HN 0.709 nan 8.280 nan 0.000 0.527 376 N N 2.803 121.523 118.700 0.032 0.000 2.431 376 N HA -0.024 4.716 4.740 -0.000 0.000 0.265 376 N C 0.840 176.373 175.510 0.038 0.000 1.184 376 N CA 0.102 53.172 53.050 0.033 0.000 0.943 376 N CB 1.132 39.636 38.487 0.028 0.000 1.080 376 N HN 0.118 nan 8.380 nan 0.000 0.477 377 L N 4.912 126.165 121.223 0.051 0.000 2.042 377 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 377 L C 2.136 179.041 176.870 0.057 0.000 1.076 377 L CA 1.885 56.765 54.840 0.067 0.000 0.749 377 L CB -0.622 41.498 42.059 0.102 0.000 0.893 377 L HN 0.727 nan 8.230 nan 0.000 0.432 378 E N -0.883 119.347 120.200 0.050 0.000 2.077 378 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 378 E C 1.695 178.317 176.600 0.038 0.000 0.989 378 E CA 1.406 57.831 56.400 0.042 0.000 0.800 378 E CB -0.011 29.706 29.700 0.027 0.000 0.746 378 E HN 0.575 nan 8.360 nan 0.000 0.452 379 D N 0.422 120.840 120.400 0.029 0.000 2.117 379 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 379 D C 2.056 178.359 176.300 0.006 0.000 0.987 379 D CA 0.880 54.895 54.000 0.024 0.000 0.829 379 D CB -0.197 40.618 40.800 0.025 0.000 0.961 379 D HN 0.319 nan 8.370 nan 0.000 0.460 380 I N 0.515 121.083 120.570 -0.004 0.000 2.226 380 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 380 I C 2.503 178.573 176.117 -0.079 0.000 1.100 380 I CA 0.581 61.850 61.300 -0.051 0.000 1.374 380 I CB -0.200 37.781 38.000 -0.032 0.000 1.057 380 I HN -0.118 nan 8.210 nan 0.000 0.413 381 V N 1.054 120.955 119.914 -0.021 0.000 2.287 381 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 381 V C 2.445 178.540 176.094 0.001 0.000 1.053 381 V CA 1.910 64.209 62.300 -0.001 0.000 1.027 381 V CB -0.597 31.270 31.823 0.073 0.000 0.646 381 V HN 0.394 nan 8.190 nan 0.000 0.447 382 K N -0.649 119.791 120.400 0.067 0.000 2.148 382 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 382 K C 1.921 178.464 176.600 -0.095 0.000 1.050 382 K CA 1.407 57.747 56.287 0.089 0.000 0.942 382 K CB -0.248 32.320 32.500 0.113 0.000 0.724 382 K HN 0.491 nan 8.250 nan 0.000 0.446 383 D N 1.233 121.569 120.400 -0.106 0.000 2.107 383 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 383 D C 1.874 178.023 176.300 -0.253 0.000 0.978 383 D CA 0.860 54.788 54.000 -0.121 0.000 0.852 383 D CB 0.154 40.938 40.800 -0.026 0.000 1.008 383 D HN -0.078 nan 8.370 nan 0.000 0.458 384 I N 0.774 121.131 120.570 -0.355 0.000 2.286 384 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 384 I C 1.284 177.098 176.117 -0.505 0.000 1.115 384 I CA 0.599 61.570 61.300 -0.548 0.000 1.392 384 I CB -1.167 36.411 38.000 -0.703 0.000 1.065 384 I HN 0.296 nan 8.210 nan 0.000 0.418 385 K N 1.314 121.370 120.400 -0.573 0.000 3.653 385 K HA -0.143 4.177 4.320 -0.000 0.000 0.275 385 K C -2.262 174.011 176.600 -0.545 0.000 0.962 385 K CA -0.104 55.610 56.287 -0.955 0.000 0.773 385 K CB -0.646 31.240 32.500 -1.023 0.000 1.463 385 K HN 0.251 nan 8.250 nan 0.000 0.450 386 P HA 0.048 nan 4.420 nan 0.000 0.276 386 P C 0.493 177.761 177.300 -0.054 0.000 1.261 386 P CA 0.173 63.182 63.100 -0.153 0.000 0.800 386 P CB 1.186 32.816 31.700 -0.116 0.000 1.066 387 T N -3.398 111.153 114.554 -0.005 0.000 2.990 387 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 387 T C 0.484 175.215 174.700 0.052 0.000 1.041 387 T CA 0.072 62.210 62.100 0.062 0.000 1.010 387 T CB -0.156 68.767 68.868 0.090 0.000 1.003 387 T HN 0.168 nan 8.240 nan 0.000 0.499 388 V N 1.817 121.703 119.914 -0.047 0.000 2.577 388 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 388 V C -0.980 174.956 176.094 -0.263 0.000 1.042 388 V CA -1.002 61.171 62.300 -0.212 0.000 0.872 388 V CB 2.253 33.889 31.823 -0.312 0.000 0.998 388 V HN 0.408 nan 8.190 nan 0.000 0.423 389 L N 6.163 127.200 121.223 -0.309 0.000 2.319 389 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 389 L C -1.169 175.574 176.870 -0.213 0.000 1.005 389 L CA -0.414 54.242 54.840 -0.306 0.000 0.828 389 L CB 1.383 43.154 42.059 -0.480 0.000 1.227 389 L HN 0.590 nan 8.230 nan 0.000 0.415 390 I N 3.990 124.469 120.570 -0.150 0.000 2.389 390 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 390 I C 0.478 176.791 176.117 0.328 0.000 0.999 390 I CA -0.515 60.813 61.300 0.047 0.000 1.129 390 I CB 1.930 39.768 38.000 -0.271 0.000 1.288 390 I HN 0.588 nan 8.210 nan 0.000 0.444 391 G N 5.008 114.088 108.800 0.467 0.000 2.370 391 G HA2 0.547 4.507 3.960 -0.000 0.000 0.317 391 G HA3 0.547 4.507 3.960 -0.000 0.000 0.317 391 G C -0.212 174.790 174.900 0.170 0.000 1.162 391 G CA -0.364 44.898 45.100 0.271 0.000 0.922 391 G HN 0.566 nan 8.290 nan 0.000 0.454 392 V N -0.173 119.840 119.914 0.165 0.000 2.886 392 V HA 0.665 4.785 4.120 -0.000 0.000 0.368 392 V C 0.484 176.634 176.094 0.094 0.000 1.313 392 V CA 0.003 62.383 62.300 0.135 0.000 1.491 392 V CB 0.290 32.227 31.823 0.191 0.000 1.345 392 V HN 0.977 nan 8.190 nan 0.000 0.646 393 A N 0.650 123.501 122.820 0.052 0.000 2.585 393 A HA 0.839 5.159 4.320 -0.000 0.000 0.266 393 A C 1.621 179.211 177.584 0.010 0.000 1.178 393 A CA 0.513 52.572 52.037 0.037 0.000 0.966 393 A CB 0.378 19.404 19.000 0.043 0.000 1.170 393 A HN 2.203 nan 8.150 nan 0.000 0.558 394 A N -0.106 122.713 122.820 -0.002 0.000 2.826 394 A HA -0.162 4.158 4.320 -0.000 0.000 0.274 394 A C 0.138 177.709 177.584 -0.022 0.000 1.443 394 A CA 1.122 53.152 52.037 -0.011 0.000 0.833 394 A CB -2.333 16.664 19.000 -0.004 0.000 1.023 394 A HN 0.573 nan 8.150 nan 0.000 0.600 395 I N 0.629 121.174 120.570 -0.042 0.000 2.281 395 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 395 I C 1.850 177.931 176.117 -0.060 0.000 1.085 395 I CA 0.590 61.865 61.300 -0.043 0.000 1.257 395 I CB -0.630 37.346 38.000 -0.041 0.000 1.430 395 I HN 0.483 nan 8.210 nan 0.000 0.489 396 G N 6.096 114.878 108.800 -0.029 0.000 3.809 396 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.276 396 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.276 396 G C 0.897 175.782 174.900 -0.025 0.000 0.867 396 G CA 0.835 45.927 45.100 -0.014 0.000 0.724 396 G HN 0.797 nan 8.290 nan 0.000 1.380 397 G N -0.466 108.328 108.800 -0.011 0.000 4.464 397 G HA2 0.597 4.557 3.960 -0.000 0.000 0.297 397 G HA3 0.597 4.557 3.960 -0.000 0.000 0.297 397 G C 1.017 175.912 174.900 -0.010 0.000 1.342 397 G CA 0.940 46.039 45.100 -0.002 0.000 1.335 397 G HN 0.947 nan 8.290 nan 0.000 0.609 398 A N 1.107 123.876 122.820 -0.085 0.000 1.908 398 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 398 A C 0.881 178.553 177.584 0.147 0.000 1.181 398 A CA 0.671 52.681 52.037 -0.045 0.000 0.627 398 A CB -0.317 18.575 19.000 -0.180 0.000 0.818 398 A HN 0.362 nan 8.150 nan 0.000 0.445 399 F N 2.427 122.407 119.950 0.048 0.000 2.652 399 F HA 0.227 4.754 4.527 -0.000 0.000 0.352 399 F C 1.437 177.240 175.800 0.005 0.000 1.259 399 F CA -0.585 57.437 58.000 0.036 0.000 1.249 399 F CB -1.422 37.617 39.000 0.066 0.000 1.628 399 F HN 0.177 nan 8.300 nan 0.000 0.654 400 T N -2.100 112.544 114.554 0.149 0.000 2.734 400 T HA -0.024 4.325 4.350 -0.000 0.000 0.314 400 T C 1.426 176.054 174.700 -0.120 0.000 1.057 400 T CA -0.381 61.723 62.100 0.006 0.000 1.047 400 T CB 0.871 69.726 68.868 -0.022 0.000 0.991 400 T HN 0.618 nan 8.240 nan 0.000 0.540 401 Q N 0.007 119.591 119.800 -0.359 0.000 2.112 401 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 401 Q C 2.220 177.964 176.000 -0.427 0.000 0.987 401 Q CA 1.834 57.134 55.803 -0.837 0.000 0.858 401 Q CB -0.193 27.866 28.738 -1.133 0.000 0.905 401 Q HN 0.736 nan 8.270 nan 0.000 0.420 402 Q N 0.497 120.143 119.800 -0.256 0.000 2.020 402 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 402 Q C 2.019 177.947 176.000 -0.120 0.000 0.982 402 Q CA 1.661 57.368 55.803 -0.159 0.000 0.838 402 Q CB -0.281 28.395 28.738 -0.104 0.000 0.899 402 Q HN 0.491 nan 8.270 nan 0.000 0.423 403 I N -0.027 120.498 120.570 -0.075 0.000 2.248 403 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 403 I C 1.929 177.990 176.117 -0.094 0.000 1.107 403 I CA 1.043 62.314 61.300 -0.048 0.000 1.373 403 I CB -0.266 37.744 38.000 0.017 0.000 1.055 403 I HN 0.201 nan 8.210 nan 0.000 0.418 404 L N -0.259 120.913 121.223 -0.084 0.000 2.093 404 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 404 L C 2.620 179.432 176.870 -0.096 0.000 1.085 404 L CA 1.279 56.079 54.840 -0.067 0.000 0.755 404 L CB -0.545 41.534 42.059 0.034 0.000 0.904 404 L HN 0.315 nan 8.230 nan 0.000 0.435 405 Q N -0.176 119.553 119.800 -0.118 0.000 2.050 405 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 405 Q C 0.392 176.235 176.000 -0.261 0.000 0.980 405 Q CA 0.707 56.428 55.803 -0.137 0.000 0.840 405 Q CB -0.081 28.582 28.738 -0.126 0.000 0.898 405 Q HN 0.470 nan 8.270 nan 0.000 0.424 409 A N 0.234 122.827 122.820 -0.378 0.000 1.878 409 A HA 0.356 4.676 4.320 -0.000 0.000 0.213 409 A C 1.454 178.913 177.584 -0.209 0.000 1.192 409 A CA 1.548 53.389 52.037 -0.326 0.000 0.619 409 A CB -0.774 17.976 19.000 -0.417 0.000 0.837 409 A HN 0.982 nan 8.150 nan 0.000 0.446 410 F N -0.715 119.213 119.950 -0.036 0.000 2.693 410 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 410 F C -0.041 175.735 175.800 -0.041 0.000 1.097 410 F CA -0.662 57.314 58.000 -0.040 0.000 1.330 410 F CB -0.101 38.869 39.000 -0.050 0.000 1.067 410 F HN -0.052 nan 8.300 nan 0.000 0.565 411 N N 1.611 120.395 118.700 0.141 0.000 2.371 411 N HA 0.107 4.847 4.740 -0.000 0.000 0.291 411 N C 0.455 175.986 175.510 0.036 0.000 1.053 411 N CA -0.450 52.657 53.050 0.093 0.000 0.870 411 N CB 2.409 40.961 38.487 0.109 0.000 1.503 411 N HN 0.052 nan 8.380 nan 0.000 0.485 412 K N 1.644 122.061 120.400 0.029 0.000 2.009 412 K HA -0.036 4.283 4.320 -0.000 0.000 0.210 412 K C -0.109 176.506 176.600 0.026 0.000 1.049 412 K CA 1.448 57.746 56.287 0.019 0.000 0.929 412 K CB 0.300 32.810 32.500 0.017 0.000 0.714 412 K HN 0.406 nan 8.250 nan 0.000 0.440 413 R N 1.300 121.824 120.500 0.039 0.000 2.576 413 R HA 0.276 4.616 4.340 -0.000 0.000 0.283 413 R C -2.617 173.722 176.300 0.064 0.000 1.493 413 R CA -1.738 54.394 56.100 0.054 0.000 1.170 413 R CB 1.804 32.140 30.300 0.060 0.000 1.189 413 R HN 0.242 nan 8.270 nan 0.000 0.542 414 P HA 0.116 nan 4.420 nan 0.000 0.271 414 P C -0.269 177.054 177.300 0.039 0.000 1.218 414 P CA -0.005 63.120 63.100 0.042 0.000 0.780 414 P CB 1.273 32.983 31.700 0.017 0.000 0.901 415 I N 3.549 124.109 120.570 -0.016 0.000 2.312 415 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 415 I C 0.201 176.246 176.117 -0.119 0.000 1.008 415 I CA -0.678 60.580 61.300 -0.071 0.000 1.226 415 I CB 0.844 38.703 38.000 -0.235 0.000 1.371 415 I HN 0.088 nan 8.210 nan 0.000 0.468 416 I N 7.207 127.831 120.570 0.090 0.000 2.382 416 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 416 I C -0.730 175.681 176.117 0.490 0.000 1.002 416 I CA -0.431 60.981 61.300 0.187 0.000 1.135 416 I CB 1.073 39.235 38.000 0.271 0.000 1.288 416 I HN 0.279 nan 8.210 nan 0.000 0.448 417 F N 4.692 124.707 119.950 0.109 0.000 2.375 417 F HA 0.497 5.024 4.527 -0.000 0.000 0.361 417 F C 0.692 176.620 175.800 0.215 0.000 1.117 417 F CA -1.721 56.308 58.000 0.049 0.000 1.037 417 F CB 1.670 40.689 39.000 0.032 0.000 1.192 417 F HN 0.492 nan 8.300 nan 0.000 0.452 418 A N 5.653 128.623 122.820 0.251 0.000 2.880 418 A HA 0.469 4.789 4.320 -0.000 0.000 0.328 418 A C 0.882 178.534 177.584 0.114 0.000 1.440 418 A CA -0.228 51.955 52.037 0.244 0.000 1.068 418 A CB -0.386 18.832 19.000 0.363 0.000 1.163 418 A HN 0.842 nan 8.150 nan 0.000 0.510 419 L N 0.646 121.941 121.223 0.121 0.000 2.313 419 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 419 L C 1.102 178.006 176.870 0.058 0.000 1.119 419 L CA 0.237 55.121 54.840 0.074 0.000 0.809 419 L CB -0.312 41.816 42.059 0.115 0.000 0.933 419 L HN 0.505 nan 8.230 nan 0.000 0.449 420 S N 1.143 116.873 115.700 0.050 0.000 2.558 420 S HA 0.056 4.526 4.470 -0.000 0.000 0.293 420 S C 0.164 174.774 174.600 0.016 0.000 1.292 420 S CA -0.027 58.189 58.200 0.027 0.000 1.063 420 S CB 0.156 63.358 63.200 0.004 0.000 0.831 420 S HN 0.272 nan 8.310 nan 0.000 0.499 421 N N 3.045 121.742 118.700 -0.006 0.000 2.328 421 N HA 0.538 5.278 4.740 -0.000 0.000 0.299 421 N C -2.542 172.943 175.510 -0.042 0.000 1.179 421 N CA -1.534 51.494 53.050 -0.037 0.000 0.793 421 N CB 1.612 40.057 38.487 -0.069 0.000 1.366 421 N HN 0.286 nan 8.380 nan 0.000 0.493 422 P HA 0.164 nan 4.420 nan 0.000 0.307 422 P C 0.515 177.781 177.300 -0.056 0.000 1.306 422 P CA 0.022 63.076 63.100 -0.077 0.000 0.742 422 P CB 0.336 31.987 31.700 -0.082 0.000 1.349 423 T N -0.207 114.296 114.554 -0.086 0.000 2.685 423 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 423 T C 1.874 176.583 174.700 0.015 0.000 1.034 423 T CA 2.619 64.668 62.100 -0.085 0.000 1.149 423 T CB -1.294 67.478 68.868 -0.160 0.000 0.860 423 T HN 0.635 nan 8.240 nan 0.000 0.449 424 S N 0.868 116.571 115.700 0.006 0.000 2.500 424 S HA -0.034 4.435 4.470 -0.000 0.000 0.239 424 S C 1.610 176.226 174.600 0.028 0.000 0.989 424 S CA 0.577 58.792 58.200 0.026 0.000 0.951 424 S CB -0.180 63.026 63.200 0.010 0.000 0.759 424 S HN 0.314 nan 8.310 nan 0.000 0.523 425 K N 1.127 121.539 120.400 0.020 0.000 2.358 425 K HA 0.430 4.750 4.320 -0.000 0.000 0.200 425 K C 0.599 177.211 176.600 0.020 0.000 1.030 425 K CA 0.427 56.720 56.287 0.010 0.000 1.097 425 K CB 0.093 32.590 32.500 -0.005 0.000 0.862 425 K HN 0.445 nan 8.250 nan 0.000 0.534 426 A N 1.910 124.776 122.820 0.076 0.000 2.548 426 A HA -0.009 4.311 4.320 -0.000 0.000 0.247 426 A C 0.888 178.505 177.584 0.056 0.000 1.067 426 A CA 0.093 52.211 52.037 0.135 0.000 0.757 426 A CB 0.180 19.397 19.000 0.361 0.000 0.996 426 A HN 0.135 nan 8.150 nan 0.000 0.504 427 E N 0.535 120.685 120.200 -0.083 0.000 2.187 427 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 427 E C 0.791 177.330 176.600 -0.101 0.000 1.004 427 E CA 1.903 58.097 56.400 -0.343 0.000 0.813 427 E CB -0.464 28.541 29.700 -1.158 0.000 0.736 427 E HN 0.996 nan 8.360 nan 0.000 0.468 428 C N -4.548 114.809 119.300 0.095 0.000 3.306 428 C HA 0.624 5.084 4.460 -0.000 0.000 0.335 428 C C -0.063 174.905 174.990 -0.035 0.000 1.382 428 C CA -1.154 57.916 59.018 0.086 0.000 1.254 428 C CB 1.324 29.157 27.740 0.156 0.000 1.555 428 C HN 0.053 nan 8.230 nan 0.000 0.463 429 T N 0.773 115.153 114.554 -0.291 0.000 2.927 429 T HA 0.603 4.953 4.350 -0.000 0.000 0.281 429 T C 1.339 175.334 174.700 -1.176 0.000 0.998 429 T CA 0.239 61.860 62.100 -0.799 0.000 1.019 429 T CB 1.455 70.050 68.868 -0.454 0.000 1.061 429 T HN 1.358 nan 8.240 nan 0.000 0.518 430 A N 0.748 122.701 122.820 -1.445 0.000 1.898 430 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 430 A C 2.197 179.268 177.584 -0.855 0.000 1.181 430 A CA 1.130 52.390 52.037 -1.295 0.000 0.620 430 A CB -0.528 18.191 19.000 -0.469 0.000 0.819 430 A HN 0.827 nan 8.150 nan 0.000 0.442 431 E N 0.281 120.191 120.200 -0.483 0.000 2.038 431 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 431 E C 2.336 178.717 176.600 -0.365 0.000 1.000 431 E CA 1.822 58.056 56.400 -0.276 0.000 0.803 431 E CB -0.478 29.112 29.700 -0.184 0.000 0.750 431 E HN 0.956 nan 8.360 nan 0.000 0.448 432 Q N 0.440 119.992 119.800 -0.414 0.000 2.167 432 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 432 Q C 2.349 178.132 176.000 -0.363 0.000 0.970 432 Q CA 0.746 56.305 55.803 -0.406 0.000 0.855 432 Q CB -0.351 28.320 28.738 -0.112 0.000 0.911 432 Q HN 0.192 nan 8.270 nan 0.000 0.438 433 L N 0.620 121.522 121.223 -0.535 0.000 1.994 433 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 433 L C 2.083 178.744 176.870 -0.350 0.000 1.071 433 L CA 1.885 56.412 54.840 -0.522 0.000 0.745 433 L CB -0.820 40.582 42.059 -1.095 0.000 0.892 433 L HN 0.254 nan 8.230 nan 0.000 0.431 434 Y N 0.352 120.479 120.300 -0.288 0.000 2.274 434 Y HA -0.294 4.256 4.550 -0.000 0.000 0.290 434 Y C 2.859 178.646 175.900 -0.188 0.000 1.145 434 Y CA 1.516 59.502 58.100 -0.189 0.000 1.203 434 Y CB -0.115 38.239 38.460 -0.176 0.000 0.984 434 Y HN 0.283 nan 8.280 nan 0.000 0.533 435 K N -0.114 120.190 120.400 -0.160 0.000 2.031 435 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 435 K C 1.223 177.698 176.600 -0.209 0.000 1.049 435 K CA 1.391 57.517 56.287 -0.268 0.000 0.939 435 K CB -0.300 31.890 32.500 -0.516 0.000 0.717 435 K HN 0.212 nan 8.250 nan 0.000 0.438 436 Y N 0.655 120.922 120.300 -0.055 0.000 2.578 436 Y HA -0.002 4.547 4.550 -0.000 0.000 0.297 436 Y C 1.504 177.369 175.900 -0.059 0.000 1.176 436 Y CA 0.940 59.005 58.100 -0.058 0.000 1.315 436 Y CB -0.023 38.396 38.460 -0.068 0.000 1.031 436 Y HN 0.207 nan 8.280 nan 0.000 0.524 437 T N -3.589 111.009 114.554 0.072 0.000 3.228 437 T HA 0.178 4.527 4.350 -0.000 0.000 0.278 437 T C 0.163 174.884 174.700 0.035 0.000 1.014 437 T CA -0.297 61.826 62.100 0.039 0.000 0.904 437 T CB -0.580 68.309 68.868 0.036 0.000 1.110 437 T HN 0.368 nan 8.240 nan 0.000 0.541 438 E N 0.906 121.122 120.200 0.028 0.000 2.328 438 E HA -0.263 4.087 4.350 -0.000 0.000 0.233 438 E C 1.194 177.803 176.600 0.016 0.000 1.219 438 E CA 0.402 56.810 56.400 0.012 0.000 0.717 438 E CB -2.161 27.541 29.700 0.004 0.000 1.210 438 E HN 1.011 nan 8.360 nan 0.000 0.381 439 G N -0.103 108.724 108.800 0.045 0.000 2.189 439 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.267 439 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.267 439 G C 0.848 175.781 174.900 0.055 0.000 0.975 439 G CA 0.724 45.844 45.100 0.035 0.000 0.644 439 G HN 0.429 nan 8.290 nan 0.000 0.537 440 R N 0.511 121.053 120.500 0.070 0.000 2.254 440 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 440 R C 1.780 178.146 176.300 0.110 0.000 0.957 440 R CA 0.434 56.575 56.100 0.068 0.000 1.024 440 R CB 0.192 30.514 30.300 0.037 0.000 0.952 440 R HN 0.380 nan 8.270 nan 0.000 0.484 441 G N 1.437 110.327 108.800 0.151 0.000 2.406 441 G HA2 0.256 4.216 3.960 -0.000 0.000 0.251 441 G HA3 0.256 4.216 3.960 -0.000 0.000 0.251 441 G C -0.105 174.960 174.900 0.275 0.000 1.271 441 G CA -0.436 44.762 45.100 0.162 0.000 0.859 441 G HN 0.083 nan 8.290 nan 0.000 0.540 442 I N 2.077 122.788 120.570 0.237 0.000 2.304 442 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 442 I C -0.535 175.809 176.117 0.379 0.000 1.018 442 I CA -0.435 61.039 61.300 0.291 0.000 1.260 442 I CB 0.872 38.987 38.000 0.192 0.000 1.390 442 I HN 0.277 nan 8.210 nan 0.000 0.475 443 F N 6.134 126.216 119.950 0.221 0.000 2.470 443 F HA 0.829 5.356 4.527 -0.000 0.000 0.329 443 F C -0.204 175.711 175.800 0.192 0.000 1.072 443 F CA -0.626 57.459 58.000 0.141 0.000 0.989 443 F CB 1.691 40.590 39.000 -0.169 0.000 1.193 443 F HN 0.489 nan 8.300 nan 0.000 0.481 444 A N 2.555 124.954 122.820 -0.703 0.000 2.594 444 A HA 0.694 5.014 4.320 -0.000 0.000 0.296 444 A C -1.434 175.583 177.584 -0.946 0.000 1.061 444 A CA -0.103 51.549 52.037 -0.643 0.000 0.689 444 A CB 1.160 19.802 19.000 -0.596 0.000 1.280 444 A HN 1.196 nan 8.150 nan 0.000 0.406 445 S N -0.101 115.288 115.700 -0.518 0.000 2.607 445 S HA 0.719 5.189 4.470 -0.000 0.000 0.273 445 S C 0.808 175.355 174.600 -0.090 0.000 1.148 445 S CA -0.026 58.028 58.200 -0.245 0.000 0.833 445 S CB 1.220 64.464 63.200 0.073 0.000 1.130 445 S HN 1.910 nan 8.310 nan 0.000 0.470 446 G N 0.618 109.405 108.800 -0.020 0.000 2.408 446 G HA2 0.206 4.166 3.960 -0.000 0.000 0.215 446 G HA3 0.206 4.166 3.960 -0.000 0.000 0.215 446 G C 0.341 175.232 174.900 -0.016 0.000 1.156 446 G CA 0.325 45.417 45.100 -0.013 0.000 0.793 446 G HN 0.714 nan 8.290 nan 0.000 0.535 447 S N 1.384 117.059 115.700 -0.042 0.000 2.565 447 S HA 0.513 4.983 4.470 -0.000 0.000 0.290 447 S C -2.531 171.932 174.600 -0.227 0.000 1.150 447 S CA -1.001 57.111 58.200 -0.145 0.000 1.058 447 S CB 2.298 65.362 63.200 -0.227 0.000 1.032 447 S HN 0.080 nan 8.310 nan 0.000 0.510 448 P HA 0.252 nan 4.420 nan 0.000 0.271 448 P C -1.245 175.853 177.300 -0.336 0.000 1.216 448 P CA 0.042 63.060 63.100 -0.136 0.000 0.771 448 P CB 0.154 31.832 31.700 -0.035 0.000 0.864 449 F N 0.944 120.971 119.950 0.129 0.000 2.551 449 F HA 0.263 4.790 4.527 -0.000 0.000 0.316 449 F C 0.867 176.728 175.800 0.102 0.000 1.089 449 F CA -0.782 57.292 58.000 0.125 0.000 0.915 449 F CB 1.546 40.656 39.000 0.183 0.000 1.186 449 F HN 0.151 nan 8.300 nan 0.000 0.456 450 D N 2.695 123.254 120.400 0.264 0.000 2.357 450 D HA 0.194 4.834 4.640 -0.000 0.000 0.242 450 D C -2.205 174.147 176.300 0.087 0.000 1.153 450 D CA -0.983 53.097 54.000 0.134 0.000 0.918 450 D CB 0.466 41.316 40.800 0.084 0.000 1.181 450 D HN 0.104 nan 8.370 nan 0.000 0.435 451 P HA 0.013 nan 4.420 nan 0.000 0.269 451 P C -0.658 176.555 177.300 -0.145 0.000 1.211 451 P CA -0.057 62.878 63.100 -0.276 0.000 0.781 451 P CB 0.591 31.858 31.700 -0.721 0.000 0.877 452 V N 2.049 121.883 119.914 -0.133 0.000 2.604 452 V HA 0.329 4.449 4.120 -0.000 0.000 0.305 452 V C 0.050 176.064 176.094 -0.134 0.000 1.043 452 V CA -0.297 61.964 62.300 -0.065 0.000 0.888 452 V CB 2.070 33.953 31.823 0.099 0.000 0.995 452 V HN 0.443 nan 8.190 nan 0.000 0.429 453 T N 6.168 120.663 114.554 -0.097 0.000 2.770 453 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 453 T C -0.157 174.493 174.700 -0.083 0.000 0.997 453 T CA -0.330 61.715 62.100 -0.091 0.000 0.949 453 T CB 0.549 69.379 68.868 -0.063 0.000 0.941 453 T HN 0.221 nan 8.240 nan 0.000 0.457 454 L N 6.329 127.490 121.223 -0.104 0.000 2.476 454 L HA 0.240 4.580 4.340 -0.000 0.000 0.264 454 L C -0.617 176.216 176.870 -0.061 0.000 1.224 454 L CA -1.521 53.264 54.840 -0.091 0.000 0.821 454 L CB -0.021 41.970 42.059 -0.113 0.000 1.101 454 L HN 0.343 nan 8.230 nan 0.000 0.488 455 P HA -0.166 nan 4.420 nan 0.000 0.218 455 P C 1.364 178.644 177.300 -0.033 0.000 1.149 455 P CA 1.440 64.517 63.100 -0.038 0.000 0.817 455 P CB 0.072 31.751 31.700 -0.034 0.000 0.785 456 S N -0.998 114.680 115.700 -0.036 0.000 2.469 456 S HA 0.026 4.496 4.470 -0.000 0.000 0.238 456 S C 1.814 176.398 174.600 -0.026 0.000 0.998 456 S CA 1.428 59.610 58.200 -0.029 0.000 0.957 456 S CB -1.382 61.798 63.200 -0.032 0.000 0.764 456 S HN 0.364 nan 8.310 nan 0.000 0.514 457 G N 0.676 109.458 108.800 -0.031 0.000 2.232 457 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 457 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 457 G C -0.044 174.841 174.900 -0.025 0.000 0.996 457 G CA 0.034 45.120 45.100 -0.024 0.000 0.626 457 G HN 1.004 nan 8.290 nan 0.000 0.509 458 Q N 1.043 120.823 119.800 -0.034 0.000 2.327 458 Q HA 0.603 4.943 4.340 -0.000 0.000 0.254 458 Q C -0.711 175.259 176.000 -0.050 0.000 0.952 458 Q CA 0.318 56.104 55.803 -0.030 0.000 0.884 458 Q CB 0.864 29.581 28.738 -0.035 0.000 1.224 458 Q HN 0.139 nan 8.270 nan 0.000 0.422 459 T N 4.405 118.952 114.554 -0.011 0.000 2.749 459 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 459 T C -0.243 174.451 174.700 -0.010 0.000 0.970 459 T CA -0.626 61.446 62.100 -0.046 0.000 0.980 459 T CB 0.395 69.259 68.868 -0.007 0.000 0.924 459 T HN 0.465 nan 8.240 nan 0.000 0.456 460 L N 3.354 124.490 121.223 -0.146 0.000 2.309 460 L HA 0.464 4.804 4.340 -0.000 0.000 0.282 460 L C -0.836 176.013 176.870 -0.036 0.000 1.036 460 L CA -1.045 53.750 54.840 -0.075 0.000 0.806 460 L CB 0.935 42.752 42.059 -0.404 0.000 1.220 460 L HN 0.650 nan 8.230 nan 0.000 0.429 461 Y N 3.461 123.814 120.300 0.088 0.000 2.841 461 Y HA 0.243 4.793 4.550 -0.000 0.000 0.329 461 Y C -1.881 174.156 175.900 0.229 0.000 1.062 461 Y CA -2.916 55.275 58.100 0.151 0.000 1.281 461 Y CB 0.247 38.774 38.460 0.111 0.000 1.147 461 Y HN 0.341 nan 8.280 nan 0.000 0.521 462 P HA -0.010 nan 4.420 nan 0.000 0.260 462 P C 0.599 178.111 177.300 0.354 0.000 1.185 462 P CA 0.367 63.746 63.100 0.465 0.000 0.763 462 P CB 1.033 33.084 31.700 0.585 0.000 0.776 463 G N 3.102 112.077 108.800 0.292 0.000 2.569 463 G HA2 0.132 4.092 3.960 -0.000 0.000 0.249 463 G HA3 0.132 4.092 3.960 -0.000 0.000 0.249 463 G C -0.604 174.392 174.900 0.159 0.000 1.216 463 G CA -0.422 44.842 45.100 0.273 0.000 0.845 463 G HN 0.581 nan 8.290 nan 0.000 0.568 464 Q N 0.472 120.325 119.800 0.088 0.000 2.431 464 Q HA 0.402 4.742 4.340 -0.000 0.000 0.249 464 Q C 0.377 176.168 176.000 -0.347 0.000 1.025 464 Q CA -0.615 55.173 55.803 -0.025 0.000 0.835 464 Q CB 0.788 29.586 28.738 0.100 0.000 1.207 464 Q HN 0.589 nan 8.270 nan 0.000 0.490 465 G N 4.176 112.736 108.800 -0.402 0.000 2.741 465 G HA2 0.053 4.013 3.960 -0.000 0.000 0.301 465 G HA3 0.053 4.013 3.960 -0.000 0.000 0.301 465 G C -0.396 174.358 174.900 -0.244 0.000 0.834 465 G CA -0.173 44.583 45.100 -0.574 0.000 1.683 465 G HN 0.517 nan 8.290 nan 0.000 0.506 466 N N 1.262 119.876 118.700 -0.143 0.000 2.229 466 N HA 0.077 4.817 4.740 -0.000 0.000 0.298 466 N C 1.187 176.776 175.510 0.131 0.000 1.114 466 N CA -0.705 52.386 53.050 0.068 0.000 0.776 466 N CB 1.340 39.927 38.487 0.167 0.000 1.501 466 N HN 0.439 nan 8.380 nan 0.000 0.474 467 N N 0.567 119.402 118.700 0.225 0.000 2.513 467 N HA -0.188 4.551 4.740 -0.000 0.000 0.187 467 N C 1.214 176.770 175.510 0.078 0.000 1.056 467 N CA 1.014 54.225 53.050 0.270 0.000 0.907 467 N CB -0.064 38.700 38.487 0.461 0.000 0.954 467 N HN 0.550 nan 8.380 nan 0.000 0.445 468 S N 0.451 116.141 115.700 -0.017 0.000 2.440 468 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 468 S C 1.545 175.778 174.600 -0.612 0.000 1.014 468 S CA 0.562 58.392 58.200 -0.618 0.000 0.980 468 S CB -0.731 62.217 63.200 -0.421 0.000 0.775 468 S HN 0.429 nan 8.310 nan 0.000 0.499 469 Y N 0.782 120.888 120.300 -0.323 0.000 2.516 469 Y HA 0.170 4.720 4.550 -0.000 0.000 0.291 469 Y C 2.268 178.052 175.900 -0.194 0.000 1.131 469 Y CA 0.592 58.547 58.100 -0.240 0.000 1.281 469 Y CB 0.188 38.533 38.460 -0.192 0.000 1.013 469 Y HN 0.193 nan 8.280 nan 0.000 0.554 470 V N -1.214 118.673 119.914 -0.046 0.000 2.599 470 V HA -0.156 3.964 4.120 -0.000 0.000 0.237 470 V C 1.938 178.027 176.094 -0.008 0.000 1.081 470 V CA 1.057 63.376 62.300 0.031 0.000 1.107 470 V CB -0.880 31.052 31.823 0.181 0.000 0.808 470 V HN 0.356 nan 8.190 nan 0.000 0.486 471 F N 1.611 121.634 119.950 0.122 0.000 2.202 471 F HA 0.010 4.537 4.527 -0.000 0.000 0.301 471 F C -0.265 175.457 175.800 -0.130 0.000 1.082 471 F CA 1.155 59.227 58.000 0.121 0.000 1.313 471 F CB -2.705 36.532 39.000 0.395 0.000 1.024 471 F HN 0.247 nan 8.300 nan 0.000 0.495 472 P HA -0.042 nan 4.420 nan 0.000 0.214 472 P C 2.111 179.261 177.300 -0.250 0.000 1.162 472 P CA 2.431 65.338 63.100 -0.322 0.000 0.879 472 P CB -0.441 31.038 31.700 -0.368 0.000 0.786 473 G N -0.493 108.194 108.800 -0.188 0.000 2.408 473 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 473 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 473 G C 1.626 176.451 174.900 -0.124 0.000 1.150 473 G CA 0.591 45.613 45.100 -0.130 0.000 0.776 473 G HN 0.131 nan 8.290 nan 0.000 0.542 474 V N 1.576 121.414 119.914 -0.127 0.000 2.332 474 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 474 V C 3.314 179.328 176.094 -0.133 0.000 1.055 474 V CA 2.063 64.263 62.300 -0.165 0.000 1.038 474 V CB -0.841 30.833 31.823 -0.248 0.000 0.651 474 V HN 0.475 nan 8.190 nan 0.000 0.450 475 A N -0.565 122.175 122.820 -0.133 0.000 1.877 475 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 475 A C 2.289 179.814 177.584 -0.098 0.000 1.186 475 A CA 1.851 53.817 52.037 -0.120 0.000 0.620 475 A CB -0.579 18.163 19.000 -0.431 0.000 0.822 475 A HN 0.462 nan 8.150 nan 0.000 0.443 476 L N -0.639 120.505 121.223 -0.131 0.000 2.042 476 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 476 L C 2.561 179.399 176.870 -0.052 0.000 1.076 476 L CA 1.660 56.450 54.840 -0.084 0.000 0.749 476 L CB -0.739 41.265 42.059 -0.092 0.000 0.893 476 L HN 0.489 nan 8.230 nan 0.000 0.432 477 G N -0.981 107.780 108.800 -0.064 0.000 2.453 477 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 477 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 477 G C 1.538 176.411 174.900 -0.046 0.000 1.201 477 G CA 0.855 45.925 45.100 -0.050 0.000 0.784 477 G HN 0.260 nan 8.290 nan 0.000 0.545 478 V N 1.217 121.097 119.914 -0.058 0.000 2.282 478 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 478 V C 2.820 178.905 176.094 -0.016 0.000 1.057 478 V CA 1.832 64.107 62.300 -0.043 0.000 1.032 478 V CB -0.416 31.402 31.823 -0.009 0.000 0.645 478 V HN 0.395 nan 8.190 nan 0.000 0.447 479 I N -0.419 120.155 120.570 0.007 0.000 2.315 479 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 479 I C 2.511 178.654 176.117 0.043 0.000 1.117 479 I CA 1.392 62.707 61.300 0.026 0.000 1.404 479 I CB -0.295 37.725 38.000 0.033 0.000 1.071 479 I HN 0.249 nan 8.210 nan 0.000 0.419 480 S N 0.175 115.906 115.700 0.052 0.000 2.368 480 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 480 S C 1.914 176.633 174.600 0.198 0.000 1.029 480 S CA 1.626 59.919 58.200 0.154 0.000 0.988 480 S CB -0.244 63.040 63.200 0.140 0.000 0.838 480 S HN 0.727 nan 8.310 nan 0.000 0.462 481 C N 0.489 119.813 119.300 0.040 0.000 2.906 481 C HA 0.656 5.116 4.460 -0.000 0.000 0.274 481 C C 1.519 176.381 174.990 -0.214 0.000 1.257 481 C CA -0.378 58.565 59.018 -0.124 0.000 1.695 481 C CB -0.909 26.667 27.740 -0.274 0.000 1.958 481 C HN 0.581 nan 8.230 nan 0.000 0.619 482 G N 1.610 110.346 108.800 -0.106 0.000 2.314 482 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.292 482 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.292 482 G C -0.287 174.528 174.900 -0.141 0.000 1.059 482 G CA 0.400 45.440 45.100 -0.101 0.000 0.982 482 G HN 0.979 nan 8.290 nan 0.000 0.505 483 L N -0.407 120.731 121.223 -0.142 0.000 2.513 483 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 483 L C 1.601 178.391 176.870 -0.134 0.000 1.187 483 L CA 0.759 55.513 54.840 -0.145 0.000 0.895 483 L CB 0.275 42.261 42.059 -0.121 0.000 1.147 483 L HN 0.302 nan 8.230 nan 0.000 0.483 484 K N 3.810 124.097 120.400 -0.189 0.000 2.155 484 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 484 K C -0.173 176.033 176.600 -0.656 0.000 1.052 484 K CA 0.829 56.883 56.287 -0.389 0.000 0.948 484 K CB -0.007 32.242 32.500 -0.418 0.000 0.728 484 K HN 0.616 nan 8.250 nan 0.000 0.448 485 H N -0.932 118.163 119.070 0.041 0.000 2.961 485 H HA 0.335 4.891 4.556 -0.000 0.000 0.371 485 H C -0.930 174.427 175.328 0.049 0.000 1.190 485 H CA -0.878 55.214 56.048 0.073 0.000 1.138 485 H CB 1.510 31.313 29.762 0.069 0.000 1.816 485 H HN -0.120 nan 8.280 nan 0.000 0.551 486 I N 1.678 122.374 120.570 0.210 0.000 2.330 486 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 486 I C 1.046 177.238 176.117 0.125 0.000 1.025 486 I CA -0.368 60.981 61.300 0.082 0.000 1.197 486 I CB 1.333 39.371 38.000 0.064 0.000 1.358 486 I HN 0.534 nan 8.210 nan 0.000 0.467 487 G N 3.203 112.037 108.800 0.057 0.000 2.504 487 G HA2 0.126 4.086 3.960 -0.000 0.000 0.288 487 G HA3 0.126 4.086 3.960 -0.000 0.000 0.288 487 G C 0.465 175.439 174.900 0.124 0.000 1.182 487 G CA -0.365 44.796 45.100 0.101 0.000 0.894 487 G HN 0.592 nan 8.290 nan 0.000 0.521 488 D N 0.280 120.805 120.400 0.210 0.000 2.221 488 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 488 D C 2.003 178.426 176.300 0.205 0.000 0.982 488 D CA 1.320 55.507 54.000 0.311 0.000 0.857 488 D CB 0.091 41.027 40.800 0.227 0.000 0.934 488 D HN 0.583 nan 8.370 nan 0.000 0.475 489 D N 0.700 121.157 120.400 0.095 0.000 2.182 489 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 489 D C 2.182 178.472 176.300 -0.016 0.000 0.986 489 D CA 0.424 54.453 54.000 0.049 0.000 0.847 489 D CB -0.438 40.379 40.800 0.028 0.000 0.942 489 D HN 0.168 nan 8.370 nan 0.000 0.467 490 V N 0.507 120.342 119.914 -0.131 0.000 2.407 490 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 490 V C 2.195 178.078 176.094 -0.352 0.000 1.055 490 V CA 1.407 63.521 62.300 -0.310 0.000 1.049 490 V CB -0.688 30.813 31.823 -0.537 0.000 0.662 490 V HN 0.080 nan 8.190 nan 0.000 0.455 491 F N -1.214 118.738 119.950 0.004 0.000 2.367 491 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 491 F C 2.005 177.828 175.800 0.038 0.000 1.094 491 F CA 0.801 58.809 58.000 0.014 0.000 1.409 491 F CB -0.293 38.728 39.000 0.036 0.000 1.064 491 F HN 0.126 nan 8.300 nan 0.000 0.528 492 L N -0.032 121.304 121.223 0.189 0.000 2.044 492 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 492 L C 2.277 179.199 176.870 0.086 0.000 1.075 492 L CA 2.029 56.951 54.840 0.137 0.000 0.747 492 L CB -1.302 40.826 42.059 0.115 0.000 0.903 492 L HN 0.007 nan 8.230 nan 0.000 0.435 493 T N -0.971 113.610 114.554 0.045 0.000 2.720 493 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 493 T C 1.757 176.471 174.700 0.023 0.000 1.037 493 T CA 2.006 64.119 62.100 0.021 0.000 1.144 493 T CB -0.448 68.415 68.868 -0.009 0.000 0.864 493 T HN 0.417 nan 8.240 nan 0.000 0.444 494 T N 1.697 116.261 114.554 0.017 0.000 2.746 494 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 494 T C 2.335 177.079 174.700 0.072 0.000 1.039 494 T CA 1.171 63.288 62.100 0.030 0.000 1.142 494 T CB -0.530 68.352 68.868 0.024 0.000 0.866 494 T HN 0.442 nan 8.240 nan 0.000 0.444 495 A N 1.749 124.630 122.820 0.102 0.000 1.908 495 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 495 A C 2.155 179.782 177.584 0.072 0.000 1.181 495 A CA 1.828 53.929 52.037 0.108 0.000 0.627 495 A CB -0.525 18.549 19.000 0.124 0.000 0.818 495 A HN 0.647 nan 8.150 nan 0.000 0.445 496 E N -0.253 119.982 120.200 0.058 0.000 2.106 496 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 496 E C 1.951 178.571 176.600 0.033 0.000 0.984 496 E CA 1.202 57.626 56.400 0.040 0.000 0.806 496 E CB -0.369 29.353 29.700 0.037 0.000 0.750 496 E HN 0.435 nan 8.360 nan 0.000 0.458 497 V N 1.895 121.830 119.914 0.035 0.000 2.343 497 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 497 V C 2.313 178.431 176.094 0.040 0.000 1.051 497 V CA 1.480 63.798 62.300 0.031 0.000 1.036 497 V CB -0.448 31.390 31.823 0.025 0.000 0.654 497 V HN 0.253 nan 8.190 nan 0.000 0.451 498 I N 0.560 121.164 120.570 0.056 0.000 2.226 498 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 498 I C 2.690 178.830 176.117 0.038 0.000 1.100 498 I CA 1.552 62.896 61.300 0.073 0.000 1.374 498 I CB -0.609 37.458 38.000 0.111 0.000 1.057 498 I HN 0.303 nan 8.210 nan 0.000 0.413 499 A N -0.003 122.825 122.820 0.014 0.000 1.933 499 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 499 A C 2.229 179.808 177.584 -0.009 0.000 1.175 499 A CA 1.436 53.459 52.037 -0.024 0.000 0.628 499 A CB -0.621 18.364 19.000 -0.026 0.000 0.814 499 A HN 0.449 nan 8.150 nan 0.000 0.444 500 Q N -0.726 119.078 119.800 0.008 0.000 2.297 500 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 500 Q C 1.097 177.104 176.000 0.012 0.000 0.981 500 Q CA 1.163 56.972 55.803 0.010 0.000 0.876 500 Q CB 0.024 28.770 28.738 0.015 0.000 0.921 500 Q HN 0.544 nan 8.270 nan 0.000 0.446 501 E N -0.377 119.835 120.200 0.020 0.000 2.489 501 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 501 E C -0.408 176.206 176.600 0.023 0.000 1.057 501 E CA 0.109 56.526 56.400 0.028 0.000 0.866 501 E CB 0.496 30.225 29.700 0.049 0.000 0.916 501 E HN 0.045 nan 8.360 nan 0.000 0.500 502 V N 2.802 122.719 119.914 0.005 0.000 2.408 502 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 502 V C 0.731 176.822 176.094 -0.004 0.000 1.047 502 V CA -0.423 61.873 62.300 -0.007 0.000 0.937 502 V CB 0.908 32.704 31.823 -0.044 0.000 0.999 502 V HN 0.121 nan 8.190 nan 0.000 0.472 503 S N 3.182 118.883 115.700 0.001 0.000 2.645 503 S HA 0.273 4.743 4.470 -0.000 0.000 0.266 503 S C 1.005 175.603 174.600 -0.003 0.000 1.258 503 S CA -0.224 57.975 58.200 -0.001 0.000 0.990 503 S CB 1.473 64.672 63.200 -0.002 0.000 0.967 503 S HN 0.663 nan 8.310 nan 0.000 0.556 504 E N 0.689 120.888 120.200 -0.002 0.000 2.051 504 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 504 E C 1.858 178.457 176.600 -0.002 0.000 0.991 504 E CA 1.917 58.317 56.400 -0.001 0.000 0.799 504 E CB -0.444 29.256 29.700 0.000 0.000 0.748 504 E HN 0.817 nan 8.360 nan 0.000 0.449 505 E N -0.165 120.031 120.200 -0.006 0.000 2.085 505 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 505 E C 1.942 178.533 176.600 -0.014 0.000 0.994 505 E CA 1.285 57.678 56.400 -0.013 0.000 0.801 505 E CB -0.212 29.475 29.700 -0.022 0.000 0.743 505 E HN 0.408 nan 8.360 nan 0.000 0.453 506 N N 0.205 118.898 118.700 -0.011 0.000 2.058 506 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 506 N C 1.797 177.317 175.510 0.016 0.000 1.037 506 N CA 0.560 53.609 53.050 -0.003 0.000 0.848 506 N CB -0.084 38.407 38.487 0.005 0.000 1.021 506 N HN 0.005 nan 8.380 nan 0.000 0.422 507 L N 1.796 123.026 121.223 0.011 0.000 2.042 507 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 507 L C 2.167 179.054 176.870 0.029 0.000 1.076 507 L CA 1.650 56.501 54.840 0.018 0.000 0.749 507 L CB -0.658 41.405 42.059 0.008 0.000 0.893 507 L HN 0.189 nan 8.230 nan 0.000 0.432 508 Q N -1.073 118.738 119.800 0.020 0.000 2.291 508 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 508 Q C 1.739 177.759 176.000 0.032 0.000 0.970 508 Q CA 1.207 57.022 55.803 0.020 0.000 0.876 508 Q CB 0.032 28.776 28.738 0.010 0.000 0.935 508 Q HN 0.574 nan 8.270 nan 0.000 0.455 509 E N -1.291 118.937 120.200 0.048 0.000 2.478 509 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 509 E C 0.695 177.378 176.600 0.139 0.000 1.045 509 E CA 0.376 56.838 56.400 0.104 0.000 0.868 509 E CB 0.579 30.329 29.700 0.083 0.000 0.885 509 E HN 0.452 nan 8.360 nan 0.000 0.505 510 G N 2.165 111.029 108.800 0.106 0.000 2.144 510 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 510 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 510 G C 0.015 175.027 174.900 0.187 0.000 0.988 510 G CA -0.364 44.820 45.100 0.141 0.000 0.659 510 G HN 0.110 nan 8.290 nan 0.000 0.522 511 R N -0.050 120.537 120.500 0.144 0.000 2.234 511 R HA 0.560 4.900 4.340 -0.000 0.000 0.324 511 R C 1.339 177.659 176.300 0.032 0.000 1.054 511 R CA -0.527 55.653 56.100 0.133 0.000 0.912 511 R CB 0.749 31.120 30.300 0.119 0.000 1.030 511 R HN 0.217 nan 8.270 nan 0.000 0.455 512 L N 2.806 124.005 121.223 -0.039 0.000 2.567 512 L HA 0.160 4.500 4.340 -0.000 0.000 0.225 512 L C -0.341 176.139 176.870 -0.651 0.000 1.119 512 L CA 0.464 55.109 54.840 -0.323 0.000 0.871 512 L CB 0.173 41.971 42.059 -0.436 0.000 1.036 512 L HN 0.580 nan 8.230 nan 0.000 0.459 513 Y N -0.875 119.347 120.300 -0.129 0.000 2.545 513 Y HA 0.413 4.963 4.550 -0.000 0.000 0.348 513 Y C -2.171 173.676 175.900 -0.087 0.000 1.002 513 Y CA -2.940 55.012 58.100 -0.248 0.000 1.039 513 Y CB 0.971 39.035 38.460 -0.660 0.000 1.271 513 Y HN -0.203 nan 8.280 nan 0.000 0.467 514 P HA 0.057 nan 4.420 nan 0.000 0.267 514 P C -2.669 174.777 177.300 0.243 0.000 1.200 514 P CA -1.089 62.108 63.100 0.161 0.000 0.772 514 P CB 0.167 31.963 31.700 0.161 0.000 0.855 515 P HA -0.058 nan 4.420 nan 0.000 0.263 515 P C 1.205 178.591 177.300 0.143 0.000 1.175 515 P CA 0.008 63.188 63.100 0.133 0.000 0.761 515 P CB 0.155 31.885 31.700 0.051 0.000 0.794 516 L N 5.067 126.366 121.223 0.125 0.000 2.187 516 L HA -0.123 4.216 4.340 -0.000 0.000 0.213 516 L C 2.119 178.971 176.870 -0.030 0.000 1.100 516 L CA 1.543 56.388 54.840 0.008 0.000 0.765 516 L CB -1.232 40.828 42.059 0.002 0.000 0.904 516 L HN 0.220 nan 8.230 nan 0.000 0.437 517 V N -0.504 119.411 119.914 0.003 0.000 2.913 517 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 517 V C 2.126 178.211 176.094 -0.015 0.000 1.098 517 V CA 1.908 64.201 62.300 -0.011 0.000 1.121 517 V CB -0.442 31.379 31.823 -0.004 0.000 0.714 517 V HN 0.757 nan 8.190 nan 0.000 0.487 518 T N -3.514 111.040 114.554 -0.000 0.000 3.069 518 T HA 0.139 4.488 4.350 -0.000 0.000 0.252 518 T C 1.751 176.445 174.700 -0.011 0.000 1.053 518 T CA 0.623 62.724 62.100 0.002 0.000 0.964 518 T CB -0.133 68.750 68.868 0.025 0.000 1.005 518 T HN 0.414 nan 8.240 nan 0.000 0.532 519 I N 1.268 121.806 120.570 -0.053 0.000 2.315 519 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 519 I C 2.510 178.569 176.117 -0.098 0.000 1.125 519 I CA 1.583 62.813 61.300 -0.116 0.000 1.392 519 I CB -0.033 37.796 38.000 -0.285 0.000 1.065 519 I HN 0.369 nan 8.210 nan 0.000 0.424 520 Q N -0.322 119.431 119.800 -0.079 0.000 2.084 520 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 520 Q C 2.215 178.187 176.000 -0.048 0.000 0.978 520 Q CA 1.197 56.960 55.803 -0.068 0.000 0.844 520 Q CB -0.238 28.468 28.738 -0.053 0.000 0.898 520 Q HN 0.554 nan 8.270 nan 0.000 0.426 521 Q N 0.292 120.073 119.800 -0.031 0.000 2.084 521 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 521 Q C 2.231 178.227 176.000 -0.008 0.000 0.978 521 Q CA 1.093 56.886 55.803 -0.017 0.000 0.844 521 Q CB -0.049 28.685 28.738 -0.007 0.000 0.898 521 Q HN 0.257 nan 8.270 nan 0.000 0.426 522 V N 0.327 120.242 119.914 0.002 0.000 2.343 522 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 522 V C 2.374 178.467 176.094 -0.001 0.000 1.051 522 V CA 1.873 64.188 62.300 0.025 0.000 1.036 522 V CB -0.654 31.216 31.823 0.079 0.000 0.654 522 V HN 0.255 nan 8.190 nan 0.000 0.451 523 S N 0.022 115.700 115.700 -0.037 0.000 2.383 523 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 523 S C 1.882 176.452 174.600 -0.050 0.000 1.030 523 S CA 1.782 59.944 58.200 -0.064 0.000 1.002 523 S CB -0.420 62.718 63.200 -0.104 0.000 0.829 523 S HN 0.463 nan 8.310 nan 0.000 0.467 524 L N 2.048 123.247 121.223 -0.039 0.000 2.017 524 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 524 L C 1.924 178.784 176.870 -0.017 0.000 1.073 524 L CA 1.842 56.664 54.840 -0.031 0.000 0.745 524 L CB -0.519 41.524 42.059 -0.027 0.000 0.894 524 L HN 0.106 nan 8.230 nan 0.000 0.432 525 K N -0.493 119.901 120.400 -0.009 0.000 2.148 525 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 525 K C 2.144 178.742 176.600 -0.003 0.000 1.050 525 K CA 1.600 57.888 56.287 0.000 0.000 0.942 525 K CB -0.229 32.276 32.500 0.008 0.000 0.724 525 K HN 0.411 nan 8.250 nan 0.000 0.446 526 I N 1.090 121.654 120.570 -0.011 0.000 2.252 526 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 526 I C 2.543 178.638 176.117 -0.035 0.000 1.102 526 I CA 0.921 62.208 61.300 -0.022 0.000 1.385 526 I CB -0.399 37.583 38.000 -0.030 0.000 1.064 526 I HN 0.115 nan 8.210 nan 0.000 0.414 527 A N 0.466 123.264 122.820 -0.036 0.000 1.902 527 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 527 A C 2.419 180.001 177.584 -0.004 0.000 1.181 527 A CA 1.610 53.627 52.037 -0.033 0.000 0.623 527 A CB -0.901 18.078 19.000 -0.035 0.000 0.818 527 A HN 0.236 nan 8.150 nan 0.000 0.443 528 V N -0.043 119.877 119.914 0.009 0.000 2.295 528 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 528 V C 2.680 178.792 176.094 0.031 0.000 1.049 528 V CA 2.381 64.701 62.300 0.034 0.000 1.024 528 V CB -0.786 31.056 31.823 0.031 0.000 0.648 528 V HN 0.620 nan 8.190 nan 0.000 0.447 529 R N 0.380 120.887 120.500 0.011 0.000 2.091 529 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 529 R C 1.990 178.286 176.300 -0.007 0.000 1.136 529 R CA 1.796 57.900 56.100 0.007 0.000 0.959 529 R CB -0.733 29.567 30.300 -0.001 0.000 0.856 529 R HN 0.535 nan 8.270 nan 0.000 0.437 530 I N 0.016 120.567 120.570 -0.031 0.000 2.226 530 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 530 I C 2.301 178.389 176.117 -0.047 0.000 1.100 530 I CA 1.321 62.583 61.300 -0.064 0.000 1.374 530 I CB -0.481 37.459 38.000 -0.101 0.000 1.057 530 I HN 0.296 nan 8.210 nan 0.000 0.413 531 A N 0.999 123.814 122.820 -0.007 0.000 1.865 531 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 531 A C 2.327 179.984 177.584 0.121 0.000 1.191 531 A CA 1.768 53.825 52.037 0.033 0.000 0.623 531 A CB -0.540 18.540 19.000 0.133 0.000 0.826 531 A HN 0.302 nan 8.150 nan 0.000 0.444 532 K N -0.812 119.663 120.400 0.125 0.000 2.020 532 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 532 K C 2.109 178.776 176.600 0.110 0.000 1.050 532 K CA 1.860 58.230 56.287 0.138 0.000 0.929 532 K CB -0.228 32.316 32.500 0.074 0.000 0.714 532 K HN 0.436 nan 8.250 nan 0.000 0.443 533 E N 0.474 120.700 120.200 0.044 0.000 2.085 533 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 533 E C 1.818 178.417 176.600 -0.001 0.000 0.994 533 E CA 1.442 57.853 56.400 0.018 0.000 0.801 533 E CB -0.216 29.476 29.700 -0.013 0.000 0.743 533 E HN 0.358 nan 8.360 nan 0.000 0.453 534 A N -0.463 122.320 122.820 -0.062 0.000 1.883 534 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 534 A C 1.989 179.473 177.584 -0.166 0.000 1.186 534 A CA 1.675 53.612 52.037 -0.167 0.000 0.624 534 A CB -0.916 17.893 19.000 -0.317 0.000 0.822 534 A HN 0.367 nan 8.150 nan 0.000 0.444 535 Y N -0.677 119.620 120.300 -0.006 0.000 2.263 535 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 535 Y C 2.550 178.479 175.900 0.050 0.000 1.130 535 Y CA 1.497 59.615 58.100 0.030 0.000 1.179 535 Y CB -0.348 38.117 38.460 0.008 0.000 0.998 535 Y HN 0.311 nan 8.280 nan 0.000 0.532 536 R N 0.586 121.194 120.500 0.180 0.000 2.081 536 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 536 R C 1.152 177.501 176.300 0.082 0.000 1.131 536 R CA 1.789 57.956 56.100 0.112 0.000 0.960 536 R CB -0.148 30.198 30.300 0.077 0.000 0.856 536 R HN 0.315 nan 8.270 nan 0.000 0.436 537 N N 0.946 119.682 118.700 0.060 0.000 2.398 537 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 537 N C -0.307 175.233 175.510 0.050 0.000 1.122 537 N CA 0.284 53.360 53.050 0.043 0.000 0.866 537 N CB 0.119 38.620 38.487 0.024 0.000 0.970 537 N HN 0.248 nan 8.380 nan 0.000 0.462 538 N N 0.202 118.948 118.700 0.077 0.000 2.741 538 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 538 N C 0.512 176.060 175.510 0.063 0.000 1.115 538 N CA 1.341 54.454 53.050 0.105 0.000 0.724 538 N CB -1.502 37.038 38.487 0.088 0.000 1.090 538 N HN 0.487 nan 8.380 nan 0.000 0.558 539 T N -3.670 110.884 114.554 -0.000 0.000 3.081 539 T HA 0.467 4.817 4.350 -0.000 0.000 0.250 539 T C 1.013 175.651 174.700 -0.102 0.000 1.100 539 T CA 0.425 62.508 62.100 -0.029 0.000 1.038 539 T CB 0.404 69.254 68.868 -0.031 0.000 0.962 539 T HN 0.453 nan 8.240 nan 0.000 0.516 540 A N 0.983 123.683 122.820 -0.201 0.000 2.327 540 A HA 0.643 4.963 4.320 -0.000 0.000 0.255 540 A C 1.185 178.645 177.584 -0.208 0.000 1.099 540 A CA -0.257 51.537 52.037 -0.405 0.000 0.801 540 A CB 0.414 18.776 19.000 -1.063 0.000 1.062 540 A HN 0.316 nan 8.150 nan 0.000 0.496 541 S N -1.467 114.070 115.700 -0.272 0.000 2.653 541 S HA 0.091 4.561 4.470 -0.000 0.000 0.259 541 S C 0.297 174.807 174.600 -0.149 0.000 1.076 541 S CA 0.147 58.300 58.200 -0.078 0.000 1.051 541 S CB 0.301 63.477 63.200 -0.041 0.000 0.994 541 S HN 0.739 nan 8.310 nan 0.000 0.552 542 T N 3.264 117.613 114.554 -0.340 0.000 2.738 542 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 542 T C -1.123 173.315 174.700 -0.437 0.000 0.913 542 T CA 0.520 62.472 62.100 -0.247 0.000 1.103 542 T CB -0.186 68.599 68.868 -0.139 0.000 0.880 542 T HN 0.148 nan 8.240 nan 0.000 0.526 543 Y N 2.401 122.727 120.300 0.044 0.000 2.576 543 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 543 Y C -1.660 174.225 175.900 -0.024 0.000 1.018 543 Y CA -2.482 55.632 58.100 0.023 0.000 1.050 543 Y CB 0.727 39.212 38.460 0.041 0.000 1.280 543 Y HN 0.483 nan 8.280 nan 0.000 0.474 544 P HA 0.068 nan 4.420 nan 0.000 0.272 544 P C -1.093 176.220 177.300 0.023 0.000 1.230 544 P CA -0.637 62.562 63.100 0.165 0.000 0.788 544 P CB 0.908 32.636 31.700 0.046 0.000 0.949 545 Q N 1.827 121.650 119.800 0.039 0.000 2.311 545 Q HA 0.155 4.495 4.340 -0.000 0.000 0.272 545 Q C -1.994 173.784 176.000 -0.371 0.000 1.012 545 Q CA -1.366 54.199 55.803 -0.396 0.000 0.891 545 Q CB 0.044 28.427 28.738 -0.592 0.000 1.201 545 Q HN 0.275 nan 8.270 nan 0.000 0.391 546 P HA 0.001 nan 4.420 nan 0.000 0.268 546 P C -0.563 176.603 177.300 -0.223 0.000 1.205 546 P CA 0.075 62.979 63.100 -0.327 0.000 0.771 546 P CB 0.769 32.228 31.700 -0.401 0.000 0.858 547 E N 0.377 120.500 120.200 -0.128 0.000 2.152 547 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 547 E C 0.324 176.888 176.600 -0.060 0.000 0.983 547 E CA 1.057 57.404 56.400 -0.089 0.000 0.818 547 E CB 0.037 29.704 29.700 -0.055 0.000 0.758 547 E HN 0.413 nan 8.360 nan 0.000 0.467 548 D N -0.521 119.862 120.400 -0.028 0.000 2.420 548 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 548 D C 0.641 176.972 176.300 0.052 0.000 1.185 548 D CA -0.194 53.810 54.000 0.008 0.000 0.904 548 D CB 0.638 41.451 40.800 0.021 0.000 1.102 548 D HN -0.045 nan 8.370 nan 0.000 0.534 549 L N 2.135 123.384 121.223 0.044 0.000 2.012 549 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 549 L C 2.301 179.254 176.870 0.138 0.000 1.073 549 L CA 1.219 56.127 54.840 0.114 0.000 0.748 549 L CB -0.262 41.851 42.059 0.090 0.000 0.891 549 L HN 0.500 nan 8.230 nan 0.000 0.431 550 E N 0.412 120.658 120.200 0.077 0.000 2.058 550 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 550 E C 2.217 178.846 176.600 0.048 0.000 0.997 550 E CA 1.399 57.829 56.400 0.051 0.000 0.801 550 E CB -0.036 29.681 29.700 0.028 0.000 0.746 550 E HN 0.466 nan 8.360 nan 0.000 0.450 551 A N 0.550 123.406 122.820 0.061 0.000 1.902 551 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 551 A C 2.004 179.635 177.584 0.078 0.000 1.181 551 A CA 1.443 53.512 52.037 0.054 0.000 0.623 551 A CB -0.888 18.146 19.000 0.058 0.000 0.818 551 A HN 0.526 nan 8.150 nan 0.000 0.443 552 F N 0.676 120.622 119.950 -0.008 0.000 2.075 552 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 552 F C 1.976 177.778 175.800 0.002 0.000 1.113 552 F CA 1.645 59.643 58.000 -0.003 0.000 1.218 552 F CB -0.340 38.658 39.000 -0.003 0.000 0.984 552 F HN 0.173 nan 8.300 nan 0.000 0.472 553 I N 0.113 120.611 120.570 -0.121 0.000 2.286 553 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 553 I C 2.594 178.588 176.117 -0.205 0.000 1.115 553 I CA 1.275 62.440 61.300 -0.226 0.000 1.392 553 I CB -0.505 37.471 38.000 -0.038 0.000 1.065 553 I HN 0.129 nan 8.210 nan 0.000 0.418 554 R N 0.638 121.068 120.500 -0.117 0.000 2.091 554 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 554 R C 2.517 178.744 176.300 -0.121 0.000 1.136 554 R CA 1.955 57.999 56.100 -0.092 0.000 0.959 554 R CB -0.344 29.926 30.300 -0.051 0.000 0.856 554 R HN 0.466 nan 8.270 nan 0.000 0.437 555 S N -0.277 115.329 115.700 -0.156 0.000 2.481 555 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 555 S C 1.752 176.233 174.600 -0.199 0.000 0.996 555 S CA 0.708 58.818 58.200 -0.149 0.000 0.942 555 S CB 0.178 63.307 63.200 -0.117 0.000 0.768 555 S HN 0.154 nan 8.310 nan 0.000 0.520 556 Q N 0.893 120.509 119.800 -0.306 0.000 2.424 556 Q HA 0.357 4.697 4.340 -0.000 0.000 0.204 556 Q C 0.033 175.957 176.000 -0.127 0.000 0.933 556 Q CA 0.009 55.649 55.803 -0.272 0.000 0.929 556 Q CB 0.108 28.578 28.738 -0.447 0.000 1.037 556 Q HN 0.471 nan 8.270 nan 0.000 0.511 557 V N 1.762 121.614 119.914 -0.103 0.000 2.637 557 V HA -0.068 4.052 4.120 -0.000 0.000 0.296 557 V C 0.182 176.291 176.094 0.024 0.000 1.046 557 V CA -0.506 61.773 62.300 -0.036 0.000 1.066 557 V CB 0.004 31.798 31.823 -0.049 0.000 0.968 557 V HN 0.240 nan 8.190 nan 0.000 0.483 558 Y N 3.976 124.228 120.300 -0.080 0.000 2.702 558 Y HA 0.183 4.733 4.550 -0.000 0.000 0.336 558 Y C 0.694 176.551 175.900 -0.071 0.000 1.235 558 Y CA 0.641 58.698 58.100 -0.072 0.000 1.492 558 Y CB 0.670 39.071 38.460 -0.099 0.000 1.308 558 Y HN 0.650 nan 8.280 nan 0.000 0.589 559 S N 3.476 118.788 115.700 -0.645 0.000 2.482 559 S HA 0.212 4.682 4.470 -0.000 0.000 0.303 559 S C 0.587 174.623 174.600 -0.940 0.000 1.091 559 S CA -0.311 57.537 58.200 -0.587 0.000 1.057 559 S CB 1.489 64.499 63.200 -0.317 0.000 1.031 559 S HN 0.877 nan 8.310 nan 0.000 0.485 560 T N 2.843 117.044 114.554 -0.588 0.000 3.113 560 T HA 0.092 4.442 4.350 -0.000 0.000 0.256 560 T C -0.145 174.328 174.700 -0.378 0.000 1.131 560 T CA 0.386 62.216 62.100 -0.450 0.000 1.074 560 T CB -0.465 68.262 68.868 -0.235 0.000 0.944 560 T HN 0.602 nan 8.240 nan 0.000 0.516 561 D N 0.892 121.097 120.400 -0.327 0.000 2.350 561 D HA 0.161 4.801 4.640 -0.000 0.000 0.249 561 D C -0.127 176.074 176.300 -0.165 0.000 1.119 561 D CA -0.123 53.720 54.000 -0.261 0.000 0.886 561 D CB 0.445 41.147 40.800 -0.163 0.000 1.195 561 D HN 0.415 nan 8.370 nan 0.000 0.437 562 Y N 1.108 121.366 120.300 -0.069 0.000 2.550 562 Y HA -0.005 4.545 4.550 -0.000 0.000 0.343 562 Y C 1.498 177.387 175.900 -0.017 0.000 1.245 562 Y CA -0.297 57.782 58.100 -0.034 0.000 1.462 562 Y CB 0.666 39.105 38.460 -0.035 0.000 1.340 562 Y HN 0.152 nan 8.280 nan 0.000 0.604 563 N N 0.397 119.215 118.700 0.197 0.000 2.485 563 N HA 0.214 4.954 4.740 -0.000 0.000 0.280 563 N C -1.306 174.263 175.510 0.098 0.000 1.205 563 N CA -0.542 52.530 53.050 0.037 0.000 0.959 563 N CB 1.564 39.972 38.487 -0.132 0.000 1.206 563 N HN 0.511 nan 8.380 nan 0.000 0.545 564 C N 1.306 120.621 119.300 0.025 0.000 2.347 564 C HA 0.407 4.867 4.460 -0.000 0.000 0.353 564 C C 0.944 175.968 174.990 0.057 0.000 1.273 564 C CA -0.501 58.591 59.018 0.124 0.000 1.861 564 C CB -1.802 25.987 27.740 0.081 0.000 2.420 564 C HN 0.620 nan 8.230 nan 0.000 0.542 565 F N 4.027 124.035 119.950 0.097 0.000 2.765 565 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 565 F C 1.154 176.992 175.800 0.063 0.000 1.111 565 F CA 0.102 58.163 58.000 0.102 0.000 1.359 565 F CB -0.369 38.739 39.000 0.180 0.000 1.097 565 F HN 0.337 nan 8.300 nan 0.000 0.577 566 V N 1.245 121.274 119.914 0.191 0.000 2.740 566 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 566 V C 0.810 176.944 176.094 0.067 0.000 1.054 566 V CA -1.134 61.231 62.300 0.109 0.000 1.106 566 V CB 0.378 32.248 31.823 0.078 0.000 0.957 566 V HN 0.217 nan 8.190 nan 0.000 0.486 567 A N 3.352 126.198 122.820 0.044 0.000 2.498 567 A HA 0.124 4.444 4.320 -0.000 0.000 0.239 567 A C 0.469 178.067 177.584 0.025 0.000 1.068 567 A CA -0.159 51.892 52.037 0.022 0.000 0.766 567 A CB -0.109 18.888 19.000 -0.004 0.000 1.003 567 A HN 0.917 nan 8.150 nan 0.000 0.497 568 D N 1.713 122.136 120.400 0.038 0.000 2.398 568 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 568 D C 0.147 176.484 176.300 0.061 0.000 1.287 568 D CA 0.693 54.745 54.000 0.087 0.000 0.992 568 D CB 0.038 40.918 40.800 0.133 0.000 1.071 568 D HN 0.403 nan 8.370 nan 0.000 0.514 569 S N 3.652 119.376 115.700 0.039 0.000 2.541 569 S HA 0.718 5.188 4.470 -0.000 0.000 0.283 569 S C -1.087 173.554 174.600 0.069 0.000 1.196 569 S CA -0.584 57.580 58.200 -0.059 0.000 1.062 569 S CB 0.351 63.519 63.200 -0.054 0.000 1.009 569 S HN 0.414 nan 8.310 nan 0.000 0.502 570 Y N -0.692 119.605 120.300 -0.006 0.000 2.662 570 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 570 Y C -0.659 175.254 175.900 0.022 0.000 1.185 570 Y CA -1.079 57.036 58.100 0.025 0.000 1.074 570 Y CB 0.493 38.990 38.460 0.062 0.000 1.330 570 Y HN 0.432 nan 8.280 nan 0.000 0.458 571 T N 1.887 116.616 114.554 0.292 0.000 2.934 571 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 571 T C -1.276 173.706 174.700 0.469 0.000 1.005 571 T CA -0.153 62.082 62.100 0.224 0.000 1.041 571 T CB 0.508 69.463 68.868 0.144 0.000 1.042 571 T HN 0.532 nan 8.240 nan 0.000 0.505 572 W N 1.468 122.836 121.300 0.113 0.000 2.655 572 W HA 0.519 5.179 4.660 -0.000 0.000 0.358 572 W C -2.051 174.502 176.519 0.058 0.000 1.100 572 W CA -2.202 55.204 57.345 0.101 0.000 1.195 572 W CB -0.674 28.834 29.460 0.080 0.000 1.403 572 W HN 0.491 nan 8.180 nan 0.000 0.589 573 P HA -0.090 nan 4.420 nan 0.000 0.273 573 P C 0.539 177.930 177.300 0.152 0.000 1.248 573 P CA 0.403 63.584 63.100 0.136 0.000 0.817 573 P CB 0.875 32.613 31.700 0.064 0.000 0.995 574 E N -0.061 120.197 120.200 0.098 0.000 2.076 574 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 574 E C 1.675 178.326 176.600 0.084 0.000 0.979 574 E CA 1.358 57.809 56.400 0.085 0.000 0.807 574 E CB -0.427 29.306 29.700 0.056 0.000 0.761 574 E HN 0.489 nan 8.360 nan 0.000 0.454 575 E N 0.911 121.154 120.200 0.072 0.000 2.152 575 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 575 E C 0.774 177.429 176.600 0.091 0.000 0.983 575 E CA 0.869 57.308 56.400 0.064 0.000 0.818 575 E CB -0.306 29.419 29.700 0.042 0.000 0.758 575 E HN 0.216 nan 8.360 nan 0.000 0.467 579 V N 0.221 120.149 119.914 0.023 0.000 2.334 579 V HA 0.553 4.672 4.120 -0.000 0.000 0.281 579 V C -0.132 175.971 176.094 0.015 0.000 1.016 579 V CA -0.804 61.504 62.300 0.013 0.000 0.832 579 V CB 0.987 32.810 31.823 0.000 0.000 0.999 579 V HN 0.689 nan 8.190 nan 0.000 0.439 580 K N 0.000 120.411 120.400 0.018 0.000 2.780 580 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 580 K CA 0.000 56.297 56.287 0.016 0.000 0.838 580 K CB 0.000 32.512 32.500 0.020 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543