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 2q15_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LQQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 M N 1.977 121.606 119.600 0.048 0.000 2.561 2 M HA 0.336 4.816 4.480 -0.000 0.000 0.238 2 M C 0.491 176.809 176.300 0.030 0.000 1.131 2 M CA 0.057 55.395 55.300 0.062 0.000 1.046 2 M CB 0.730 33.383 32.600 0.088 0.000 1.532 2 M HN -0.126 nan 8.290 nan 0.000 0.497 3 V N 2.769 122.685 119.914 0.003 0.000 2.572 3 V HA -0.049 4.071 4.120 -0.000 0.000 0.291 3 V C 0.642 176.713 176.094 -0.038 0.000 1.039 3 V CA 0.966 63.259 62.300 -0.012 0.000 1.055 3 V CB 0.696 32.505 31.823 -0.023 0.000 0.969 3 V HN 0.600 nan 8.190 nan 0.000 0.482 4 D N 3.190 123.573 120.400 -0.028 0.000 3.090 4 D HA -0.177 4.463 4.640 -0.000 0.000 0.215 4 D C 1.007 177.277 176.300 -0.050 0.000 1.140 4 D CA 1.116 55.092 54.000 -0.041 0.000 0.937 4 D CB -0.951 39.815 40.800 -0.057 0.000 1.108 4 D HN 0.844 nan 8.370 nan 0.000 0.420 5 N N 0.385 119.071 118.700 -0.024 0.000 2.515 5 N HA -0.008 4.732 4.740 -0.000 0.000 0.191 5 N C 0.320 175.836 175.510 0.010 0.000 1.182 5 N CA 0.355 53.410 53.050 0.008 0.000 0.879 5 N CB -0.141 38.392 38.487 0.076 0.000 0.984 5 N HN 0.416 nan 8.380 nan 0.000 0.453 6 L N 0.034 121.246 121.223 -0.019 0.000 2.346 6 L HA 0.554 4.893 4.340 -0.000 0.000 0.276 6 L C 0.100 176.893 176.870 -0.128 0.000 1.006 6 L CA -0.877 53.933 54.840 -0.050 0.000 0.817 6 L CB 1.716 43.796 42.059 0.034 0.000 1.272 6 L HN -0.107 nan 8.230 nan 0.000 0.421 7 R N 0.308 120.555 120.500 -0.422 0.000 2.912 7 R HA 0.836 5.175 4.340 -0.000 0.000 0.262 7 R C 0.372 176.201 176.300 -0.785 0.000 1.057 7 R CA 0.037 55.803 56.100 -0.557 0.000 0.981 7 R CB 1.960 31.911 30.300 -0.582 0.000 1.201 7 R HN 0.787 nan 8.270 nan 0.000 0.484 8 G N -0.136 108.401 108.800 -0.439 0.000 3.753 8 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.196 8 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.196 8 G C -0.739 174.069 174.900 -0.152 0.000 1.538 8 G CA -0.318 44.683 45.100 -0.165 0.000 1.040 8 G HN 0.336 nan 8.290 nan 0.000 0.427 9 K N -0.213 119.956 120.400 -0.384 0.000 2.848 9 K HA 0.276 4.596 4.320 -0.000 0.000 0.308 9 K C 0.731 177.039 176.600 -0.487 0.000 1.197 9 K CA 0.393 56.487 56.287 -0.321 0.000 1.000 9 K CB 0.657 33.083 32.500 -0.123 0.000 1.360 9 K HN 0.352 nan 8.250 nan 0.000 0.413 10 S N 1.547 117.073 115.700 -0.289 0.000 2.381 10 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 10 S C 1.627 176.212 174.600 -0.025 0.000 1.052 10 S CA 2.753 60.931 58.200 -0.035 0.000 1.068 10 S CB -0.125 63.125 63.200 0.084 0.000 0.918 10 S HN 0.748 nan 8.310 nan 0.000 0.448 11 G N -0.468 108.313 108.800 -0.032 0.000 2.430 11 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 11 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 11 G C 1.094 176.007 174.900 0.022 0.000 1.146 11 G CA 0.227 45.330 45.100 0.006 0.000 0.793 11 G HN 0.628 nan 8.290 nan 0.000 0.537 12 Q N 0.387 120.196 119.800 0.015 0.000 2.201 12 Q HA 0.387 4.727 4.340 -0.000 0.000 0.236 12 Q C 1.025 177.089 176.000 0.107 0.000 0.857 12 Q CA -0.033 55.839 55.803 0.115 0.000 1.025 12 Q CB 0.858 29.681 28.738 0.142 0.000 1.124 12 Q HN 0.430 nan 8.270 nan 0.000 0.473 13 G N 0.944 109.721 108.800 -0.040 0.000 2.806 13 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 13 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 13 G C -1.019 173.729 174.900 -0.254 0.000 1.387 13 G CA -0.599 44.440 45.100 -0.102 0.000 0.884 13 G HN 0.308 nan 8.290 nan 0.000 0.560 14 Y N -0.210 120.031 120.300 -0.098 0.000 2.429 14 Y HA 0.664 5.214 4.550 -0.000 0.000 0.342 14 Y C 0.428 176.261 175.900 -0.111 0.000 1.004 14 Y CA -0.332 57.692 58.100 -0.127 0.000 1.075 14 Y CB 2.103 40.492 38.460 -0.118 0.000 1.214 14 Y HN 0.835 nan 8.280 nan 0.000 0.455 15 Y N 0.052 120.362 120.300 0.018 0.000 2.512 15 Y HA 0.814 5.364 4.550 -0.000 0.000 0.348 15 Y C -1.786 174.121 175.900 0.011 0.000 0.990 15 Y CA -1.752 56.326 58.100 -0.036 0.000 1.033 15 Y CB 0.898 39.351 38.460 -0.011 0.000 1.259 15 Y HN 0.457 nan 8.280 nan 0.000 0.461 16 V N 2.616 122.626 119.914 0.160 0.000 2.715 16 V HA 0.401 4.521 4.120 -0.000 0.000 0.310 16 V C -0.578 175.600 176.094 0.140 0.000 1.054 16 V CA -0.843 61.517 62.300 0.101 0.000 0.928 16 V CB 1.773 33.600 31.823 0.006 0.000 1.007 16 V HN 0.982 nan 8.190 nan 0.000 0.437 17 E N 5.025 125.304 120.200 0.132 0.000 2.316 17 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 17 E C -0.677 175.931 176.600 0.013 0.000 1.029 17 E CA -0.100 56.353 56.400 0.088 0.000 0.871 17 E CB 0.814 30.565 29.700 0.084 0.000 1.022 17 E HN 0.636 nan 8.360 nan 0.000 0.418 18 M N 1.706 121.304 119.600 -0.003 0.000 2.727 18 M HA 0.354 4.834 4.480 -0.000 0.000 0.300 18 M C -0.543 175.746 176.300 -0.018 0.000 1.246 18 M CA -0.897 54.381 55.300 -0.036 0.000 0.835 18 M CB 2.411 34.972 32.600 -0.064 0.000 1.755 18 M HN 0.545 nan 8.290 nan 0.000 0.473 19 T N -0.395 114.151 114.554 -0.014 0.000 2.876 19 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 19 T C -0.712 174.001 174.700 0.021 0.000 1.014 19 T CA -0.808 61.294 62.100 0.003 0.000 0.986 19 T CB 1.536 70.406 68.868 0.003 0.000 1.021 19 T HN 0.652 nan 8.240 nan 0.000 0.458 20 V N -0.952 118.975 119.914 0.022 0.000 2.789 20 V HA 0.977 5.096 4.120 -0.000 0.000 0.311 20 V C 0.468 176.628 176.094 0.110 0.000 1.073 20 V CA 0.156 62.471 62.300 0.026 0.000 0.921 20 V CB 0.641 32.351 31.823 -0.188 0.000 1.009 20 V HN 2.015 nan 8.190 nan 0.000 0.426 21 G N 3.492 112.386 108.800 0.156 0.000 2.855 21 G HA2 0.073 4.033 3.960 -0.000 0.000 0.352 21 G HA3 0.073 4.033 3.960 -0.000 0.000 0.352 21 G C -0.318 174.650 174.900 0.113 0.000 1.415 21 G CA -0.266 44.944 45.100 0.183 0.000 0.871 21 G HN 2.092 nan 8.290 nan 0.000 0.543 22 S N 2.175 117.936 115.700 0.101 0.000 2.605 22 S HA 0.741 5.211 4.470 -0.000 0.000 0.308 22 S C -2.020 172.611 174.600 0.052 0.000 1.113 22 S CA -0.758 57.481 58.200 0.065 0.000 1.049 22 S CB 2.658 65.892 63.200 0.057 0.000 1.001 22 S HN 0.846 nan 8.310 nan 0.000 0.480 23 P HA 0.289 nan 4.420 nan 0.000 0.272 23 P C -2.958 174.366 177.300 0.040 0.000 1.254 23 P CA -1.445 61.673 63.100 0.031 0.000 0.795 23 P CB -0.958 30.753 31.700 0.018 0.000 1.022 24 P HA 0.278 nan 4.420 nan 0.000 0.287 24 P C -0.776 176.541 177.300 0.029 0.000 1.281 24 P CA 0.024 63.144 63.100 0.034 0.000 0.781 24 P CB 0.336 32.045 31.700 0.016 0.000 0.903 25 Q N 1.352 121.179 119.800 0.045 0.000 2.314 25 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 25 Q C -0.214 175.795 176.000 0.015 0.000 0.951 25 Q CA -0.387 55.436 55.803 0.033 0.000 0.909 25 Q CB 0.790 29.573 28.738 0.075 0.000 1.236 25 Q HN 0.355 nan 8.270 nan 0.000 0.444 26 T N 3.892 118.446 114.554 -0.000 0.000 2.851 26 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 26 T C -0.211 174.487 174.700 -0.003 0.000 0.977 26 T CA -0.117 61.981 62.100 -0.003 0.000 1.126 26 T CB 0.194 69.059 68.868 -0.005 0.000 0.916 26 T HN 0.328 nan 8.240 nan 0.000 0.529 27 L N 3.345 124.570 121.223 0.004 0.000 2.409 27 L HA 0.460 4.800 4.340 -0.000 0.000 0.262 27 L C -0.047 176.836 176.870 0.022 0.000 0.992 27 L CA -1.036 53.807 54.840 0.005 0.000 0.817 27 L CB 2.127 44.187 42.059 0.002 0.000 1.350 27 L HN 0.551 nan 8.230 nan 0.000 0.411 28 N N 2.404 121.104 118.700 -0.001 0.000 2.434 28 N HA 0.499 5.239 4.740 -0.000 0.000 0.272 28 N C -1.169 174.379 175.510 0.063 0.000 1.040 28 N CA -0.553 52.507 53.050 0.016 0.000 0.956 28 N CB 1.205 39.552 38.487 -0.234 0.000 1.108 28 N HN 0.232 nan 8.380 nan 0.000 0.481 29 I N 2.906 123.537 120.570 0.102 0.000 2.418 29 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 29 I C 0.064 176.165 176.117 -0.028 0.000 1.008 29 I CA -0.765 60.568 61.300 0.055 0.000 1.104 29 I CB 1.385 39.410 38.000 0.041 0.000 1.264 29 I HN 0.491 nan 8.210 nan 0.000 0.438 30 L N 6.715 127.800 121.223 -0.231 0.000 2.455 30 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 30 L C -0.280 176.436 176.870 -0.256 0.000 1.174 30 L CA -0.103 54.496 54.840 -0.402 0.000 0.869 30 L CB 0.867 42.328 42.059 -0.997 0.000 1.130 30 L HN 0.300 nan 8.230 nan 0.000 0.474 31 V N 4.590 124.397 119.914 -0.177 0.000 2.432 31 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 31 V C -0.365 175.628 176.094 -0.169 0.000 1.046 31 V CA -0.137 62.057 62.300 -0.178 0.000 0.945 31 V CB 1.215 32.950 31.823 -0.148 0.000 0.992 31 V HN 0.713 nan 8.190 nan 0.000 0.471 32 D N 2.912 123.206 120.400 -0.177 0.000 2.421 32 D HA 0.251 4.891 4.640 -0.000 0.000 0.254 32 D C 0.962 177.206 176.300 -0.092 0.000 1.238 32 D CA -0.151 53.776 54.000 -0.122 0.000 0.919 32 D CB 1.750 42.479 40.800 -0.118 0.000 1.152 32 D HN 0.576 nan 8.370 nan 0.000 0.552 33 T N -0.155 114.370 114.554 -0.049 0.000 3.148 33 T HA 0.148 4.498 4.350 -0.000 0.000 0.253 33 T C 1.571 176.375 174.700 0.173 0.000 1.134 33 T CA 0.319 62.456 62.100 0.061 0.000 1.051 33 T CB 0.218 69.108 68.868 0.037 0.000 0.959 33 T HN 0.301 nan 8.240 nan 0.000 0.525 34 G N 0.991 109.855 108.800 0.107 0.000 3.141 34 G HA2 0.419 4.379 3.960 -0.000 0.000 0.218 34 G HA3 0.419 4.379 3.960 -0.000 0.000 0.218 34 G C 0.309 175.253 174.900 0.074 0.000 1.170 34 G CA 0.126 45.318 45.100 0.153 0.000 0.769 34 G HN 0.797 nan 8.290 nan 0.000 0.546 35 S N -2.196 113.496 115.700 -0.013 0.000 2.656 35 S HA 0.628 5.097 4.470 -0.000 0.000 0.273 35 S C -0.080 174.485 174.600 -0.059 0.000 1.168 35 S CA -0.243 57.925 58.200 -0.052 0.000 0.817 35 S CB 1.744 64.948 63.200 0.007 0.000 1.146 35 S HN -0.072 nan 8.310 nan 0.000 0.475 36 S N 0.228 115.912 115.700 -0.028 0.000 2.847 36 S HA 0.383 4.852 4.470 -0.000 0.000 0.254 36 S C -0.465 174.181 174.600 0.076 0.000 1.039 36 S CA -0.418 57.779 58.200 -0.005 0.000 1.113 36 S CB -0.313 62.867 63.200 -0.033 0.000 1.092 36 S HN 0.689 nan 8.310 nan 0.000 0.620 37 N N 1.121 119.890 118.700 0.116 0.000 2.443 37 N HA 0.465 5.205 4.740 -0.000 0.000 0.295 37 N C -1.306 174.316 175.510 0.187 0.000 1.076 37 N CA -0.442 52.715 53.050 0.178 0.000 0.919 37 N CB 1.021 39.665 38.487 0.261 0.000 1.176 37 N HN 0.261 nan 8.380 nan 0.000 0.487 38 F N 1.964 121.923 119.950 0.015 0.000 2.391 38 F HA 0.639 5.166 4.527 -0.000 0.000 0.359 38 F C -0.488 175.263 175.800 -0.081 0.000 1.122 38 F CA -0.667 57.298 58.000 -0.059 0.000 1.120 38 F CB 0.384 39.359 39.000 -0.041 0.000 1.142 38 F HN 0.446 nan 8.300 nan 0.000 0.483 39 A N 6.621 129.195 122.820 -0.410 0.000 2.402 39 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 39 A C -1.537 175.773 177.584 -0.456 0.000 1.051 39 A CA -0.553 51.150 52.037 -0.557 0.000 0.716 39 A CB 1.225 19.679 19.000 -0.910 0.000 1.223 39 A HN 0.832 nan 8.150 nan 0.000 0.425 40 V N 0.023 119.709 119.914 -0.379 0.000 2.962 40 V HA 0.949 5.069 4.120 -0.000 0.000 0.313 40 V C 0.554 176.672 176.094 0.040 0.000 1.099 40 V CA -0.397 61.813 62.300 -0.151 0.000 0.971 40 V CB 1.283 32.941 31.823 -0.275 0.000 1.028 40 V HN 1.584 nan 8.190 nan 0.000 0.430 41 G N 1.130 110.035 108.800 0.175 0.000 2.305 41 G HA2 0.486 4.446 3.960 -0.000 0.000 0.243 41 G HA3 0.486 4.446 3.960 -0.000 0.000 0.243 41 G C 0.537 175.538 174.900 0.167 0.000 1.288 41 G CA 0.232 45.432 45.100 0.167 0.000 0.901 41 G HN 1.865 nan 8.290 nan 0.000 0.516 42 A N 1.366 124.266 122.820 0.134 0.000 2.603 42 A HA 0.790 5.110 4.320 -0.000 0.000 0.277 42 A C 0.766 178.344 177.584 -0.009 0.000 1.158 42 A CA 0.859 52.974 52.037 0.130 0.000 0.962 42 A CB 0.175 19.230 19.000 0.093 0.000 1.189 42 A HN 1.908 nan 8.150 nan 0.000 0.552 43 A N 0.211 122.898 122.820 -0.221 0.000 2.610 43 A HA 0.728 5.047 4.320 -0.000 0.000 0.291 43 A C -3.224 173.885 177.584 -0.792 0.000 1.086 43 A CA -1.282 50.467 52.037 -0.480 0.000 0.677 43 A CB 0.816 19.701 19.000 -0.192 0.000 1.278 43 A HN -0.035 nan 8.150 nan 0.000 0.414 44 P HA 0.117 nan 4.420 nan 0.000 0.238 44 P C -0.602 176.556 177.300 -0.236 0.000 1.794 44 P CA 0.249 62.983 63.100 -0.609 0.000 1.088 44 P CB -0.509 30.949 31.700 -0.403 0.000 1.923 45 H N 5.073 123.984 119.070 -0.264 0.000 2.764 45 H HA 0.084 4.640 4.556 -0.000 0.000 0.341 45 H C -1.108 174.143 175.328 -0.129 0.000 1.072 45 H CA -1.211 54.728 56.048 -0.182 0.000 1.444 45 H CB 1.233 30.903 29.762 -0.153 0.000 1.458 45 H HN 0.137 nan 8.280 nan 0.000 0.572 46 P HA -0.169 nan 4.420 nan 0.000 0.219 46 P C 1.241 178.686 177.300 0.241 0.000 1.146 46 P CA 1.290 64.352 63.100 -0.064 0.000 0.808 46 P CB -0.078 31.544 31.700 -0.129 0.000 0.779 47 F N -0.870 119.155 119.950 0.126 0.000 2.615 47 F HA 0.096 4.622 4.527 -0.000 0.000 0.297 47 F C 1.374 177.150 175.800 -0.039 0.000 1.124 47 F CA -0.454 57.596 58.000 0.083 0.000 1.451 47 F CB 0.106 39.201 39.000 0.158 0.000 1.103 47 F HN -0.225 nan 8.300 nan 0.000 0.569 48 L N 0.227 121.532 121.223 0.137 0.000 2.305 48 L HA 0.147 4.487 4.340 -0.000 0.000 0.281 48 L C 1.208 178.157 176.870 0.132 0.000 1.085 48 L CA -0.331 54.478 54.840 -0.051 0.000 0.813 48 L CB 0.886 42.826 42.059 -0.199 0.000 1.157 48 L HN 0.157 nan 8.230 nan 0.000 0.436 49 H N 3.084 122.104 119.070 -0.083 0.000 2.423 49 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 49 H C 0.204 175.506 175.328 -0.044 0.000 1.075 49 H CA 0.599 56.612 56.048 -0.059 0.000 1.342 49 H CB 0.361 30.068 29.762 -0.092 0.000 1.395 49 H HN 0.567 nan 8.280 nan 0.000 0.530 50 R N -0.777 119.776 120.500 0.088 0.000 2.741 50 R HA 0.360 4.700 4.340 -0.000 0.000 0.274 50 R C -1.980 174.350 176.300 0.050 0.000 1.029 50 R CA -1.044 55.044 56.100 -0.020 0.000 0.880 50 R CB 1.425 31.673 30.300 -0.087 0.000 1.264 50 R HN 0.064 nan 8.270 nan 0.000 0.465 51 Y N -2.564 117.720 120.300 -0.026 0.000 2.604 51 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 51 Y C -1.757 174.180 175.900 0.062 0.000 1.158 51 Y CA -1.611 56.482 58.100 -0.011 0.000 1.056 51 Y CB 0.600 39.035 38.460 -0.041 0.000 1.330 51 Y HN 0.614 nan 8.280 nan 0.000 0.457 52 Y N 3.568 123.918 120.300 0.083 0.000 2.537 52 Y HA 0.291 4.841 4.550 -0.000 0.000 0.339 52 Y C -0.326 175.597 175.900 0.038 0.000 1.066 52 Y CA -0.540 57.563 58.100 0.006 0.000 1.357 52 Y CB 0.818 39.266 38.460 -0.020 0.000 1.175 52 Y HN 0.704 nan 8.280 nan 0.000 0.525 53 Q N 7.478 127.207 119.800 -0.118 0.000 2.509 53 Q HA 0.244 4.584 4.340 -0.000 0.000 0.236 53 Q C 0.984 176.710 176.000 -0.456 0.000 1.073 53 Q CA -0.430 55.244 55.803 -0.216 0.000 0.867 53 Q CB 0.894 29.560 28.738 -0.119 0.000 1.181 53 Q HN 0.810 nan 8.270 nan 0.000 0.526 54 R N 1.069 121.106 120.500 -0.772 0.000 2.103 54 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 54 R C 1.607 177.651 176.300 -0.426 0.000 1.142 54 R CA 1.878 57.458 56.100 -0.866 0.000 0.960 54 R CB -0.056 29.493 30.300 -1.250 0.000 0.858 54 R HN 0.539 nan 8.270 nan 0.000 0.439 55 Q N 0.577 120.209 119.800 -0.281 0.000 2.250 55 Q HA -0.205 4.135 4.340 -0.000 0.000 0.215 55 Q C 1.707 177.657 176.000 -0.084 0.000 1.002 55 Q CA 1.544 57.267 55.803 -0.133 0.000 0.910 55 Q CB -0.386 28.297 28.738 -0.091 0.000 0.939 55 Q HN 0.402 nan 8.270 nan 0.000 0.416 56 L N -0.153 121.013 121.223 -0.096 0.000 2.591 56 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 56 L C 0.496 177.360 176.870 -0.009 0.000 1.133 56 L CA -0.202 54.611 54.840 -0.045 0.000 0.880 56 L CB 0.150 42.181 42.059 -0.047 0.000 1.033 56 L HN 0.024 nan 8.230 nan 0.000 0.450 57 S N -1.304 114.397 115.700 0.002 0.000 2.502 57 S HA 0.299 4.769 4.470 -0.000 0.000 0.304 57 S C 0.865 175.525 174.600 0.100 0.000 1.097 57 S CA -0.607 57.635 58.200 0.069 0.000 1.045 57 S CB 1.795 65.070 63.200 0.126 0.000 1.019 57 S HN 0.160 nan 8.310 nan 0.000 0.481 58 S N 2.785 118.538 115.700 0.088 0.000 2.496 58 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 58 S C 1.481 176.137 174.600 0.094 0.000 0.996 58 S CA 0.783 59.031 58.200 0.079 0.000 0.927 58 S CB -0.337 62.894 63.200 0.052 0.000 0.774 58 S HN 0.909 nan 8.310 nan 0.000 0.524 59 T N -1.247 113.376 114.554 0.116 0.000 3.060 59 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 59 T C 0.343 175.124 174.700 0.135 0.000 1.079 59 T CA -0.443 61.718 62.100 0.101 0.000 1.013 59 T CB -0.602 68.319 68.868 0.088 0.000 0.975 59 T HN 0.383 nan 8.240 nan 0.000 0.518 60 Y N 3.379 123.721 120.300 0.070 0.000 2.712 60 Y HA 0.299 4.849 4.550 -0.000 0.000 0.333 60 Y C 0.168 176.101 175.900 0.054 0.000 1.225 60 Y CA -0.765 57.383 58.100 0.079 0.000 1.499 60 Y CB 0.349 38.838 38.460 0.048 0.000 1.288 60 Y HN 0.021 nan 8.280 nan 0.000 0.575 61 R N 4.917 124.925 120.500 -0.819 0.000 2.538 61 R HA 0.150 4.490 4.340 -0.000 0.000 0.292 61 R C -1.484 174.306 176.300 -0.850 0.000 1.008 61 R CA -1.091 54.577 56.100 -0.720 0.000 0.896 61 R CB 1.464 31.595 30.300 -0.281 0.000 1.187 61 R HN 0.690 nan 8.270 nan 0.000 0.440 62 D N 2.681 122.694 120.400 -0.646 0.000 2.350 62 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 62 D C 0.583 176.821 176.300 -0.104 0.000 1.119 62 D CA 0.006 53.855 54.000 -0.251 0.000 0.886 62 D CB 1.236 42.003 40.800 -0.055 0.000 1.195 62 D HN 0.458 nan 8.370 nan 0.000 0.437 63 L N 3.270 124.481 121.223 -0.019 0.000 2.640 63 L HA 0.228 4.568 4.340 -0.000 0.000 0.230 63 L C 0.942 177.827 176.870 0.024 0.000 1.123 63 L CA -0.133 54.710 54.840 0.005 0.000 0.900 63 L CB 0.002 42.077 42.059 0.027 0.000 1.146 63 L HN 0.469 nan 8.230 nan 0.000 0.484 64 R N 0.280 120.802 120.500 0.037 0.000 3.641 64 R HA -0.218 4.122 4.340 -0.000 0.000 0.286 64 R C 0.043 176.368 176.300 0.042 0.000 1.153 64 R CA 0.771 56.895 56.100 0.040 0.000 0.775 64 R CB -1.624 28.691 30.300 0.025 0.000 1.215 64 R HN 0.225 nan 8.270 nan 0.000 0.474 65 K N -0.158 120.275 120.400 0.054 0.000 2.422 65 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 65 K C -0.067 176.573 176.600 0.067 0.000 0.933 65 K CA -0.208 56.110 56.287 0.052 0.000 0.798 65 K CB 1.925 34.454 32.500 0.048 0.000 1.238 65 K HN 0.129 nan 8.250 nan 0.000 0.428 66 G N 1.002 109.837 108.800 0.059 0.000 2.462 66 G HA2 0.607 4.566 3.960 -0.000 0.000 0.319 66 G HA3 0.607 4.566 3.960 -0.000 0.000 0.319 66 G C -1.451 173.486 174.900 0.061 0.000 1.171 66 G CA -0.591 44.550 45.100 0.068 0.000 0.920 66 G HN 0.464 nan 8.290 nan 0.000 0.499 67 V N 0.225 120.174 119.914 0.058 0.000 2.932 67 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 67 V C -2.138 173.891 176.094 -0.109 0.000 1.147 67 V CA -0.998 61.296 62.300 -0.010 0.000 0.951 67 V CB 1.945 33.761 31.823 -0.011 0.000 1.031 67 V HN 0.823 nan 8.190 nan 0.000 0.426 68 Y N 4.918 125.039 120.300 -0.297 0.000 2.346 68 Y HA 0.745 5.295 4.550 -0.000 0.000 0.332 68 Y C -1.063 174.555 175.900 -0.471 0.000 0.985 68 Y CA -0.604 57.281 58.100 -0.359 0.000 1.112 68 Y CB 2.139 40.483 38.460 -0.194 0.000 1.170 68 Y HN 0.472 nan 8.280 nan 0.000 0.447 69 V N 8.809 128.136 119.914 -0.978 0.000 2.327 69 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 69 V C -2.382 173.333 176.094 -0.632 0.000 1.019 69 V CA -1.734 60.082 62.300 -0.808 0.000 0.814 69 V CB 0.915 31.952 31.823 -1.310 0.000 1.040 69 V HN 0.627 nan 8.190 nan 0.000 0.440 70 P HA 0.279 nan 4.420 nan 0.000 0.276 70 P C -1.006 176.325 177.300 0.052 0.000 1.230 70 P CA 0.217 63.267 63.100 -0.084 0.000 0.776 70 P CB 1.515 33.279 31.700 0.106 0.000 0.888 71 Y N 1.673 121.941 120.300 -0.055 0.000 3.338 71 Y HA 0.372 4.922 4.550 -0.000 0.000 0.293 71 Y C 0.367 176.282 175.900 0.025 0.000 1.809 71 Y CA -0.656 57.450 58.100 0.009 0.000 0.882 71 Y CB 0.476 38.967 38.460 0.053 0.000 1.367 71 Y HN 0.096 nan 8.280 nan 0.000 0.672 72 T N 2.903 117.322 114.554 -0.225 0.000 2.863 72 T HA 0.244 4.594 4.350 -0.000 0.000 0.299 72 T C -0.433 174.237 174.700 -0.050 0.000 0.973 72 T CA 0.505 62.437 62.100 -0.280 0.000 0.994 72 T CB -0.440 68.184 68.868 -0.406 0.000 0.961 72 T HN 0.615 nan 8.240 nan 0.000 0.552 73 Q N 0.188 119.969 119.800 -0.031 0.000 2.177 73 Q HA -0.204 4.136 4.340 -0.000 0.000 0.174 73 Q C 0.824 176.852 176.000 0.047 0.000 0.609 73 Q CA 1.852 57.663 55.803 0.015 0.000 1.453 73 Q CB -1.957 26.792 28.738 0.020 0.000 1.591 73 Q HN 0.727 nan 8.270 nan 0.000 0.818 74 G N -0.633 108.212 108.800 0.076 0.000 2.552 74 G HA2 0.809 4.769 3.960 -0.000 0.000 0.318 74 G HA3 0.809 4.769 3.960 -0.000 0.000 0.318 74 G C -0.757 174.170 174.900 0.046 0.000 1.240 74 G CA 0.043 45.198 45.100 0.091 0.000 1.002 74 G HN 0.486 nan 8.290 nan 0.000 0.493 75 K N -0.716 119.675 120.400 -0.015 0.000 2.579 75 K HA 0.714 5.034 4.320 -0.000 0.000 0.284 75 K C -1.275 175.199 176.600 -0.210 0.000 0.990 75 K CA -0.625 55.540 56.287 -0.203 0.000 0.880 75 K CB 1.465 33.740 32.500 -0.374 0.000 1.488 75 K HN 1.312 nan 8.250 nan 0.000 0.425 76 W N 0.929 121.917 121.300 -0.521 0.000 2.882 76 W HA 0.814 5.474 4.660 -0.000 0.000 0.345 76 W C -0.607 175.593 176.519 -0.531 0.000 1.125 76 W CA -0.551 56.432 57.345 -0.604 0.000 1.167 76 W CB 1.122 29.981 29.460 -1.002 0.000 1.431 76 W HN 1.102 nan 8.180 nan 0.000 0.543 77 E N 1.458 121.646 120.200 -0.021 0.000 2.372 77 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 77 E C -1.228 175.487 176.600 0.191 0.000 0.946 77 E CA -0.668 55.680 56.400 -0.085 0.000 0.769 77 E CB 1.895 31.504 29.700 -0.151 0.000 1.230 77 E HN 0.850 nan 8.360 nan 0.000 0.442 78 G N 1.652 110.571 108.800 0.200 0.000 2.663 78 G HA2 0.503 4.463 3.960 -0.000 0.000 0.299 78 G HA3 0.503 4.463 3.960 -0.000 0.000 0.299 78 G C -1.526 173.475 174.900 0.168 0.000 1.372 78 G CA -0.775 44.468 45.100 0.239 0.000 0.781 78 G HN 0.510 nan 8.290 nan 0.000 0.491 79 E N -0.277 120.017 120.200 0.156 0.000 2.248 79 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 79 E C -0.790 175.905 176.600 0.159 0.000 0.877 79 E CA -0.642 55.839 56.400 0.136 0.000 0.759 79 E CB 2.870 32.642 29.700 0.119 0.000 1.182 79 E HN 0.262 nan 8.360 nan 0.000 0.418 80 L N 2.073 123.382 121.223 0.144 0.000 2.312 80 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 80 L C 0.552 177.514 176.870 0.154 0.000 1.070 80 L CA -0.284 54.643 54.840 0.145 0.000 0.805 80 L CB 1.138 43.266 42.059 0.114 0.000 1.174 80 L HN 0.687 nan 8.230 nan 0.000 0.434 81 G N 0.747 109.653 108.800 0.177 0.000 2.727 81 G HA2 0.723 4.682 3.960 -0.000 0.000 0.289 81 G HA3 0.723 4.682 3.960 -0.000 0.000 0.289 81 G C -1.204 173.776 174.900 0.133 0.000 1.418 81 G CA -0.334 44.873 45.100 0.177 0.000 0.818 81 G HN 0.513 nan 8.290 nan 0.000 0.486 82 T N -1.918 112.682 114.554 0.078 0.000 2.903 82 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 82 T C -1.353 173.439 174.700 0.154 0.000 1.093 82 T CA -0.681 61.485 62.100 0.110 0.000 1.002 82 T CB 2.895 71.793 68.868 0.051 0.000 1.127 82 T HN 0.584 nan 8.240 nan 0.000 0.488 83 D N -0.256 120.257 120.400 0.187 0.000 2.838 83 D HA 0.413 5.053 4.640 -0.000 0.000 0.334 83 D C -1.294 175.098 176.300 0.154 0.000 1.315 83 D CA -0.720 53.401 54.000 0.201 0.000 0.917 83 D CB 1.519 42.513 40.800 0.322 0.000 1.435 83 D HN 0.632 nan 8.370 nan 0.000 0.517 84 L N 1.385 122.691 121.223 0.138 0.000 2.264 84 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 84 L C -0.506 176.428 176.870 0.107 0.000 1.044 84 L CA -0.792 54.108 54.840 0.100 0.000 0.807 84 L CB 1.438 43.541 42.059 0.073 0.000 1.192 84 L HN 0.111 nan 8.230 nan 0.000 0.425 85 V N 2.365 122.346 119.914 0.112 0.000 2.628 85 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 85 V C -0.064 176.078 176.094 0.080 0.000 1.045 85 V CA -0.402 61.966 62.300 0.114 0.000 0.905 85 V CB 1.935 33.868 31.823 0.184 0.000 0.997 85 V HN 0.793 nan 8.190 nan 0.000 0.436 86 S N 3.036 118.762 115.700 0.043 0.000 2.704 86 S HA 0.804 5.273 4.470 -0.000 0.000 0.296 86 S C -1.136 173.462 174.600 -0.003 0.000 1.138 86 S CA -0.633 57.581 58.200 0.023 0.000 0.875 86 S CB 1.508 64.712 63.200 0.006 0.000 1.151 86 S HN 0.559 nan 8.310 nan 0.000 0.500 87 I N 3.003 123.569 120.570 -0.007 0.000 2.517 87 I HA 0.289 4.458 4.170 -0.000 0.000 0.280 87 I C -2.092 174.000 176.117 -0.043 0.000 1.061 87 I CA -1.951 59.333 61.300 -0.026 0.000 1.091 87 I CB 1.913 39.913 38.000 0.001 0.000 1.205 87 I HN 0.417 nan 8.210 nan 0.000 0.459 88 P HA -0.183 nan 4.420 nan 0.000 0.216 88 P C 0.502 177.657 177.300 -0.242 0.000 1.154 88 P CA 1.636 64.601 63.100 -0.224 0.000 0.865 88 P CB 0.049 31.523 31.700 -0.377 0.000 0.789 89 H N -1.116 117.967 119.070 0.021 0.000 2.421 89 H HA 0.593 5.149 4.556 -0.000 0.000 0.241 89 H C 0.948 176.293 175.328 0.028 0.000 1.428 89 H CA -0.051 56.010 56.048 0.023 0.000 1.136 89 H CB -0.113 29.662 29.762 0.022 0.000 1.612 89 H HN 0.088 nan 8.280 nan 0.000 0.537 90 G N 0.673 109.538 108.800 0.108 0.000 2.815 90 G HA2 0.318 4.277 3.960 -0.000 0.000 0.305 90 G HA3 0.318 4.277 3.960 -0.000 0.000 0.305 90 G C -2.851 172.088 174.900 0.066 0.000 1.277 90 G CA -1.223 43.928 45.100 0.084 0.000 0.795 90 G HN -0.049 nan 8.290 nan 0.000 0.528 91 P HA 0.213 nan 4.420 nan 0.000 0.276 91 P C -0.870 176.443 177.300 0.021 0.000 1.230 91 P CA -0.156 62.968 63.100 0.040 0.000 0.776 91 P CB 1.113 32.830 31.700 0.029 0.000 0.888 92 Q N 2.017 121.828 119.800 0.019 0.000 2.641 92 Q HA 0.268 4.608 4.340 -0.000 0.000 0.225 92 Q C 0.378 176.375 176.000 -0.004 0.000 1.309 92 Q CA 0.017 55.825 55.803 0.009 0.000 0.935 92 Q CB -0.267 28.480 28.738 0.015 0.000 1.557 92 Q HN 0.407 nan 8.270 nan 0.000 0.563 93 V N -1.457 118.448 119.914 -0.014 0.000 3.258 93 V HA 0.796 4.916 4.120 -0.000 0.000 0.299 93 V C -0.821 175.254 176.094 -0.032 0.000 1.376 93 V CA -0.801 61.479 62.300 -0.034 0.000 1.063 93 V CB 2.587 34.374 31.823 -0.061 0.000 1.103 93 V HN 0.306 nan 8.190 nan 0.000 0.451 94 T N 1.610 116.138 114.554 -0.043 0.000 2.971 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.304 94 T C -0.748 173.923 174.700 -0.048 0.000 1.038 94 T CA -0.105 61.981 62.100 -0.025 0.000 1.007 94 T CB 1.394 70.256 68.868 -0.010 0.000 1.055 94 T HN 1.870 nan 8.240 nan 0.000 0.451 95 V N 2.077 121.968 119.914 -0.037 0.000 3.040 95 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 95 V C -0.786 175.302 176.094 -0.010 0.000 1.115 95 V CA -1.429 60.827 62.300 -0.074 0.000 0.998 95 V CB 2.136 33.837 31.823 -0.203 0.000 1.042 95 V HN 0.929 nan 8.190 nan 0.000 0.433 96 R N 3.617 124.106 120.500 -0.017 0.000 2.294 96 R HA 0.873 5.213 4.340 -0.000 0.000 0.319 96 R C -0.541 175.776 176.300 0.028 0.000 0.984 96 R CA 0.382 56.498 56.100 0.027 0.000 0.861 96 R CB 1.260 31.569 30.300 0.015 0.000 1.104 96 R HN 1.392 nan 8.270 nan 0.000 0.451 97 A N 3.664 126.546 122.820 0.102 0.000 2.566 97 A HA 0.437 4.757 4.320 -0.000 0.000 0.292 97 A C -1.289 176.414 177.584 0.198 0.000 1.112 97 A CA -1.168 50.956 52.037 0.146 0.000 0.707 97 A CB 1.391 20.553 19.000 0.270 0.000 1.302 97 A HN 0.800 nan 8.150 nan 0.000 0.409 98 N N 0.113 118.933 118.700 0.201 0.000 2.441 98 N HA 0.418 5.158 4.740 -0.000 0.000 0.251 98 N C -0.804 174.858 175.510 0.253 0.000 1.242 98 N CA 0.637 53.805 53.050 0.197 0.000 0.898 98 N CB 0.378 38.966 38.487 0.168 0.000 1.100 98 N HN 0.526 nan 8.380 nan 0.000 0.443 99 I N 0.426 121.084 120.570 0.147 0.000 2.571 99 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 99 I C -0.595 175.532 176.117 0.017 0.000 1.115 99 I CA -1.000 60.284 61.300 -0.027 0.000 1.045 99 I CB 1.990 39.946 38.000 -0.073 0.000 1.238 99 I HN 0.396 nan 8.210 nan 0.000 0.424 100 A N 4.928 127.710 122.820 -0.064 0.000 2.252 100 A HA 0.785 5.105 4.320 -0.000 0.000 0.309 100 A C 0.195 177.754 177.584 -0.042 0.000 1.285 100 A CA -0.445 51.615 52.037 0.037 0.000 0.900 100 A CB 0.652 19.744 19.000 0.154 0.000 1.157 100 A HN 0.797 nan 8.150 nan 0.000 0.536 101 A N 3.911 126.781 122.820 0.084 0.000 2.395 101 A HA 0.525 4.845 4.320 -0.000 0.000 0.286 101 A C 0.074 177.709 177.584 0.085 0.000 1.193 101 A CA -0.183 51.917 52.037 0.106 0.000 0.852 101 A CB -0.422 18.664 19.000 0.143 0.000 1.118 101 A HN 0.766 nan 8.150 nan 0.000 0.524 102 I N 3.313 123.907 120.570 0.040 0.000 2.416 102 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 102 I C 1.376 177.553 176.117 0.099 0.000 1.051 102 I CA 0.240 61.575 61.300 0.058 0.000 1.375 102 I CB 1.439 39.422 38.000 -0.028 0.000 1.407 102 I HN 0.843 nan 8.210 nan 0.000 0.516 103 T N 0.728 115.342 114.554 0.100 0.000 2.975 103 T HA 0.264 4.614 4.350 -0.000 0.000 0.261 103 T C 0.222 174.961 174.700 0.065 0.000 0.984 103 T CA -0.294 61.848 62.100 0.069 0.000 0.911 103 T CB 0.396 69.298 68.868 0.056 0.000 1.127 103 T HN 0.621 nan 8.240 nan 0.000 0.514 104 E N 0.874 121.117 120.200 0.072 0.000 2.352 104 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 104 E C -1.646 174.970 176.600 0.027 0.000 0.930 104 E CA -0.606 55.828 56.400 0.057 0.000 0.765 104 E CB 2.034 31.761 29.700 0.045 0.000 1.219 104 E HN 0.326 nan 8.360 nan 0.000 0.434 105 S N 2.356 118.071 115.700 0.024 0.000 2.565 105 S HA 0.582 5.052 4.470 -0.000 0.000 0.269 105 S C -1.643 172.963 174.600 0.011 0.000 1.153 105 S CA -1.010 57.170 58.200 -0.034 0.000 0.835 105 S CB 1.856 64.971 63.200 -0.141 0.000 1.122 105 S HN 0.474 nan 8.310 nan 0.000 0.462 106 D N 0.029 120.440 120.400 0.019 0.000 2.964 106 D HA 0.491 5.130 4.640 -0.000 0.000 0.234 106 D C -0.864 175.500 176.300 0.107 0.000 1.223 106 D CA -0.433 53.604 54.000 0.062 0.000 0.889 106 D CB 1.232 42.063 40.800 0.050 0.000 1.609 106 D HN 0.736 nan 8.370 nan 0.000 0.523 107 K N 1.722 122.202 120.400 0.133 0.000 3.088 107 K HA -0.257 4.063 4.320 -0.000 0.000 0.273 107 K C 0.110 176.832 176.600 0.204 0.000 1.111 107 K CA 0.502 56.888 56.287 0.164 0.000 0.803 107 K CB -1.128 31.459 32.500 0.145 0.000 1.226 107 K HN 0.422 nan 8.250 nan 0.000 0.485 108 F N 0.157 120.080 119.950 -0.044 0.000 2.287 108 F HA 0.264 4.791 4.527 -0.000 0.000 0.276 108 F C 0.809 176.521 175.800 -0.146 0.000 1.047 108 F CA 0.133 58.052 58.000 -0.135 0.000 1.194 108 F CB 0.198 38.976 39.000 -0.371 0.000 1.118 108 F HN -0.050 nan 8.300 nan 0.000 0.556 109 F N 1.620 121.514 119.950 -0.093 0.000 2.496 109 F HA 0.232 4.758 4.527 -0.000 0.000 0.344 109 F C 0.055 175.777 175.800 -0.130 0.000 1.155 109 F CA -0.035 57.744 58.000 -0.368 0.000 1.302 109 F CB 0.234 39.002 39.000 -0.387 0.000 1.159 109 F HN -0.240 nan 8.300 nan 0.000 0.595 110 I N 1.590 122.070 120.570 -0.149 0.000 2.433 110 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 110 I C -0.701 175.234 176.117 -0.303 0.000 1.001 110 I CA -0.922 60.300 61.300 -0.130 0.000 1.119 110 I CB 2.002 39.884 38.000 -0.196 0.000 1.289 110 I HN 0.567 nan 8.210 nan 0.000 0.438 111 Q N 5.022 124.448 119.800 -0.624 0.000 2.296 111 Q HA 0.536 4.875 4.340 -0.000 0.000 0.262 111 Q C 0.669 176.386 176.000 -0.472 0.000 0.981 111 Q CA 0.035 55.252 55.803 -0.976 0.000 0.905 111 Q CB 1.085 28.811 28.738 -1.688 0.000 1.186 111 Q HN 0.945 nan 8.270 nan 0.000 0.399 112 G N 2.073 110.658 108.800 -0.358 0.000 2.179 112 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 112 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 112 G C 0.748 175.502 174.900 -0.243 0.000 0.990 112 G CA 0.322 45.286 45.100 -0.228 0.000 0.646 112 G HN 0.981 nan 8.290 nan 0.000 0.517 113 S N -0.112 115.371 115.700 -0.363 0.000 2.503 113 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 113 S C 1.398 175.697 174.600 -0.502 0.000 0.999 113 S CA 1.262 59.215 58.200 -0.412 0.000 0.914 113 S CB -0.089 62.742 63.200 -0.615 0.000 0.782 113 S HN 1.220 nan 8.310 nan 0.000 0.520 114 N N 0.764 119.040 118.700 -0.706 0.000 2.900 114 N HA -0.118 4.622 4.740 -0.000 0.000 0.240 114 N C -0.332 174.785 175.510 -0.655 0.000 0.953 114 N CA 1.679 54.299 53.050 -0.717 0.000 0.950 114 N CB -1.658 36.560 38.487 -0.449 0.000 1.102 114 N HN 0.905 nan 8.380 nan 0.000 0.593 115 W N -0.892 120.066 121.300 -0.569 0.000 2.736 115 W HA 0.697 5.356 4.660 -0.000 0.000 0.355 115 W C 0.143 176.490 176.519 -0.286 0.000 1.102 115 W CA -0.570 56.489 57.345 -0.476 0.000 1.164 115 W CB 0.532 29.786 29.460 -0.345 0.000 1.422 115 W HN -0.074 nan 8.180 nan 0.000 0.572 116 E N 0.652 120.965 120.200 0.187 0.000 2.702 116 E HA 0.332 4.682 4.350 -0.000 0.000 0.225 116 E C 0.363 177.126 176.600 0.272 0.000 0.942 116 E CA -0.048 56.348 56.400 -0.007 0.000 1.210 116 E CB 1.571 31.209 29.700 -0.103 0.000 1.143 116 E HN 0.647 nan 8.360 nan 0.000 0.544 117 G N 0.267 109.334 108.800 0.445 0.000 2.606 117 G HA2 0.624 4.584 3.960 -0.000 0.000 0.300 117 G HA3 0.624 4.584 3.960 -0.000 0.000 0.300 117 G C -1.842 173.152 174.900 0.156 0.000 1.360 117 G CA -0.687 44.606 45.100 0.322 0.000 0.783 117 G HN 0.047 nan 8.290 nan 0.000 0.484 118 I N -0.279 120.321 120.570 0.050 0.000 2.582 118 I HA 0.661 4.831 4.170 -0.000 0.000 0.292 118 I C -1.538 174.608 176.117 0.048 0.000 1.066 118 I CA -1.227 60.039 61.300 -0.057 0.000 1.053 118 I CB 2.079 40.050 38.000 -0.047 0.000 1.241 118 I HN 0.464 nan 8.210 nan 0.000 0.421 119 L N 7.731 128.926 121.223 -0.046 0.000 2.277 119 L HA 0.661 5.001 4.340 -0.000 0.000 0.284 119 L C -0.084 176.716 176.870 -0.117 0.000 1.028 119 L CA 0.012 54.790 54.840 -0.105 0.000 0.835 119 L CB 1.019 42.877 42.059 -0.334 0.000 1.215 119 L HN 0.618 nan 8.230 nan 0.000 0.425 120 G N 5.401 114.180 108.800 -0.035 0.000 2.338 120 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 120 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 120 G C 0.279 175.140 174.900 -0.066 0.000 1.132 120 G CA -0.424 44.652 45.100 -0.041 0.000 0.922 120 G HN 0.735 nan 8.290 nan 0.000 0.427 121 L N 1.959 123.104 121.223 -0.130 0.000 2.640 121 L HA 0.292 4.632 4.340 -0.000 0.000 0.230 121 L C 1.765 178.551 176.870 -0.140 0.000 1.123 121 L CA -0.107 54.624 54.840 -0.182 0.000 0.900 121 L CB 0.050 41.827 42.059 -0.469 0.000 1.146 121 L HN 0.590 nan 8.230 nan 0.000 0.484 122 A N -0.956 121.749 122.820 -0.192 0.000 2.529 122 A HA 0.481 4.801 4.320 -0.000 0.000 0.269 122 A C -0.822 176.487 177.584 -0.459 0.000 1.509 122 A CA -0.138 51.592 52.037 -0.511 0.000 0.857 122 A CB 0.066 18.834 19.000 -0.388 0.000 1.531 122 A HN 0.080 nan 8.150 nan 0.000 0.541 123 Y N -1.726 118.452 120.300 -0.204 0.000 2.376 123 Y HA 0.444 4.993 4.550 -0.000 0.000 0.325 123 Y C 1.609 177.488 175.900 -0.034 0.000 1.199 123 Y CA 0.061 58.114 58.100 -0.079 0.000 1.206 123 Y CB 1.440 39.866 38.460 -0.057 0.000 1.229 123 Y HN 0.721 nan 8.280 nan 0.000 0.480 124 A N 1.344 124.282 122.820 0.197 0.000 1.954 124 A HA -0.351 3.969 4.320 -0.000 0.000 0.222 124 A C 1.911 179.556 177.584 0.101 0.000 1.199 124 A CA 2.435 54.547 52.037 0.125 0.000 0.657 124 A CB -0.862 18.212 19.000 0.124 0.000 0.823 124 A HN 0.946 nan 8.150 nan 0.000 0.463 125 E N 0.128 120.404 120.200 0.127 0.000 2.472 125 E HA -0.065 4.284 4.350 -0.000 0.000 0.200 125 E C 1.278 177.938 176.600 0.101 0.000 1.046 125 E CA 1.231 57.702 56.400 0.118 0.000 0.871 125 E CB -0.370 29.419 29.700 0.147 0.000 0.806 125 E HN 0.846 nan 8.360 nan 0.000 0.533 126 I N -3.311 117.277 120.570 0.030 0.000 4.147 126 I HA 0.460 4.630 4.170 -0.000 0.000 0.329 126 I C 0.493 176.589 176.117 -0.034 0.000 1.424 126 I CA -0.726 60.540 61.300 -0.057 0.000 1.127 126 I CB 0.579 38.378 38.000 -0.335 0.000 1.128 126 I HN -0.025 nan 8.210 nan 0.000 0.417 127 A N 2.760 125.589 122.820 0.015 0.000 2.524 127 A HA 0.387 4.707 4.320 -0.000 0.000 0.250 127 A C 0.240 177.852 177.584 0.046 0.000 1.078 127 A CA 0.001 52.066 52.037 0.046 0.000 0.761 127 A CB 0.112 19.152 19.000 0.067 0.000 1.012 127 A HN 0.321 nan 8.150 nan 0.000 0.500 128 R N 3.760 124.289 120.500 0.049 0.000 2.404 128 R HA 0.313 4.653 4.340 -0.000 0.000 0.291 128 R C -2.031 174.296 176.300 0.045 0.000 1.025 128 R CA -2.104 54.009 56.100 0.022 0.000 0.991 128 R CB 0.711 30.987 30.300 -0.041 0.000 1.053 128 R HN 0.557 nan 8.270 nan 0.000 0.479 129 P HA -0.016 nan 4.420 nan 0.000 0.230 129 P C -0.298 177.018 177.300 0.027 0.000 1.168 129 P CA 0.893 64.002 63.100 0.015 0.000 0.793 129 P CB 0.560 32.269 31.700 0.015 0.000 0.851 130 D N -0.647 119.775 120.400 0.038 0.000 2.622 130 D HA -0.024 4.616 4.640 -0.000 0.000 0.255 130 D C -0.066 176.264 176.300 0.049 0.000 1.246 130 D CA -0.391 53.634 54.000 0.041 0.000 0.795 130 D CB 0.544 41.365 40.800 0.035 0.000 1.369 130 D HN -0.240 nan 8.370 nan 0.000 0.425 131 D N -0.044 120.387 120.400 0.051 0.000 2.357 131 D HA -0.199 4.441 4.640 -0.000 0.000 0.216 131 D C 1.354 177.688 176.300 0.057 0.000 0.973 131 D CA 1.485 55.520 54.000 0.058 0.000 0.912 131 D CB -0.384 40.450 40.800 0.057 0.000 0.900 131 D HN 0.300 nan 8.370 nan 0.000 0.501 132 S N -0.560 115.170 115.700 0.049 0.000 2.461 132 S HA -0.045 4.424 4.470 -0.000 0.000 0.228 132 S C 1.008 175.640 174.600 0.053 0.000 1.005 132 S CA -0.453 57.775 58.200 0.045 0.000 0.942 132 S CB -0.486 62.736 63.200 0.037 0.000 0.776 132 S HN 0.225 nan 8.310 nan 0.000 0.514 133 L N 3.564 124.824 121.223 0.062 0.000 2.407 133 L HA 0.272 4.612 4.340 -0.000 0.000 0.282 133 L C 0.224 177.144 176.870 0.083 0.000 1.110 133 L CA -0.157 54.728 54.840 0.074 0.000 0.863 133 L CB 0.200 42.310 42.059 0.085 0.000 1.207 133 L HN 0.352 nan 8.230 nan 0.000 0.454 134 E N 6.933 127.180 120.200 0.077 0.000 2.290 134 E HA 0.268 4.618 4.350 -0.000 0.000 0.277 134 E C -2.391 174.266 176.600 0.096 0.000 1.035 134 E CA -1.637 54.809 56.400 0.075 0.000 0.873 134 E CB 0.665 30.396 29.700 0.051 0.000 1.029 134 E HN 0.391 nan 8.360 nan 0.000 0.419 135 P HA -0.002 nan 4.420 nan 0.000 0.272 135 P C -0.164 177.222 177.300 0.144 0.000 1.223 135 P CA -0.374 62.808 63.100 0.137 0.000 0.784 135 P CB 0.363 32.131 31.700 0.113 0.000 0.923 136 F N 1.984 121.947 119.950 0.022 0.000 2.063 136 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 136 F C 1.893 177.661 175.800 -0.053 0.000 1.109 136 F CA 1.696 59.664 58.000 -0.053 0.000 1.212 136 F CB -0.711 38.181 39.000 -0.181 0.000 0.973 136 F HN 0.227 nan 8.300 nan 0.000 0.480 137 F N 1.076 120.987 119.950 -0.065 0.000 2.206 137 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 137 F C 2.441 178.152 175.800 -0.148 0.000 1.090 137 F CA 1.887 59.788 58.000 -0.164 0.000 1.323 137 F CB -0.646 38.338 39.000 -0.027 0.000 1.028 137 F HN 0.000 nan 8.300 nan 0.000 0.492 138 D N -0.453 120.002 120.400 0.091 0.000 2.106 138 D HA -0.200 4.439 4.640 -0.000 0.000 0.191 138 D C 2.327 178.556 176.300 -0.117 0.000 0.997 138 D CA 1.952 55.970 54.000 0.029 0.000 0.834 138 D CB -0.149 40.695 40.800 0.074 0.000 0.956 138 D HN 0.251 nan 8.370 nan 0.000 0.448 139 S N 0.673 116.264 115.700 -0.181 0.000 2.368 139 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 139 S C 1.884 176.269 174.600 -0.359 0.000 1.030 139 S CA 0.397 58.460 58.200 -0.228 0.000 0.999 139 S CB -0.245 62.838 63.200 -0.195 0.000 0.844 139 S HN 0.189 nan 8.310 nan 0.000 0.459 140 L N 1.486 122.338 121.223 -0.617 0.000 2.191 140 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 140 L C 1.884 178.468 176.870 -0.477 0.000 1.103 140 L CA 1.369 55.798 54.840 -0.684 0.000 0.769 140 L CB -0.306 41.099 42.059 -1.091 0.000 0.908 140 L HN 0.124 nan 8.230 nan 0.000 0.438 141 V N -1.119 118.563 119.914 -0.387 0.000 2.685 141 V HA -0.080 4.040 4.120 -0.000 0.000 0.244 141 V C 2.487 178.508 176.094 -0.121 0.000 1.054 141 V CA 0.959 63.133 62.300 -0.209 0.000 1.076 141 V CB -0.384 31.380 31.823 -0.098 0.000 0.725 141 V HN 0.336 nan 8.190 nan 0.000 0.467 142 K N 0.287 120.620 120.400 -0.112 0.000 2.063 142 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 142 K C 1.953 178.494 176.600 -0.100 0.000 1.048 142 K CA 1.602 57.843 56.287 -0.077 0.000 0.928 142 K CB -0.099 32.364 32.500 -0.062 0.000 0.713 142 K HN 0.549 nan 8.250 nan 0.000 0.442 143 Q N -0.082 119.631 119.800 -0.145 0.000 2.356 143 Q HA 0.008 4.347 4.340 -0.000 0.000 0.205 143 Q C 0.442 176.321 176.000 -0.202 0.000 0.901 143 Q CA 0.384 56.095 55.803 -0.153 0.000 0.938 143 Q CB 0.906 29.556 28.738 -0.147 0.000 1.081 143 Q HN 0.292 nan 8.270 nan 0.000 0.517 144 T N -4.276 110.144 114.554 -0.223 0.000 2.778 144 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 144 T C -0.099 174.460 174.700 -0.234 0.000 1.144 144 T CA -0.815 61.110 62.100 -0.292 0.000 1.010 144 T CB 0.819 69.556 68.868 -0.218 0.000 1.325 144 T HN 0.115 nan 8.240 nan 0.000 0.515 145 H N -0.908 118.135 119.070 -0.046 0.000 2.526 145 H HA 0.416 4.972 4.556 -0.000 0.000 0.274 145 H C 0.360 175.675 175.328 -0.022 0.000 0.999 145 H CA -0.514 55.517 56.048 -0.028 0.000 1.157 145 H CB 0.090 29.843 29.762 -0.015 0.000 1.407 145 H HN 0.225 nan 8.280 nan 0.000 0.568 146 V N 3.711 123.643 119.914 0.030 0.000 2.509 146 V HA -0.038 4.082 4.120 -0.000 0.000 0.297 146 V C -1.722 174.398 176.094 0.043 0.000 1.014 146 V CA -1.122 61.187 62.300 0.015 0.000 1.127 146 V CB 0.244 32.023 31.823 -0.073 0.000 0.925 146 V HN 0.217 nan 8.190 nan 0.000 0.480 147 P HA 0.090 nan 4.420 nan 0.000 0.270 147 P C -0.057 177.356 177.300 0.189 0.000 1.223 147 P CA -0.397 62.771 63.100 0.113 0.000 0.785 147 P CB 0.353 32.115 31.700 0.104 0.000 0.923 148 N N 2.069 120.889 118.700 0.200 0.000 3.245 148 N HA 0.212 4.952 4.740 -0.000 0.000 0.296 148 N C -0.825 174.861 175.510 0.292 0.000 1.254 148 N CA 0.007 53.242 53.050 0.309 0.000 1.190 148 N CB -1.261 37.361 38.487 0.225 0.000 1.460 148 N HN 0.373 nan 8.380 nan 0.000 0.538 149 L N -0.917 120.514 121.223 0.347 0.000 2.724 149 L HA 0.690 5.029 4.340 -0.000 0.000 0.258 149 L C -1.816 175.197 176.870 0.239 0.000 0.967 149 L CA -1.053 53.879 54.840 0.153 0.000 0.891 149 L CB 1.210 43.301 42.059 0.053 0.000 1.456 149 L HN -0.014 nan 8.230 nan 0.000 0.416 150 F N 0.190 120.102 119.950 -0.064 0.000 2.643 150 F HA 0.958 5.485 4.527 -0.000 0.000 0.314 150 F C -0.762 175.018 175.800 -0.034 0.000 1.096 150 F CA -0.295 57.678 58.000 -0.046 0.000 0.953 150 F CB 1.469 40.367 39.000 -0.170 0.000 1.345 150 F HN 0.718 nan 8.300 nan 0.000 0.468 151 S N 1.006 116.756 115.700 0.084 0.000 2.595 151 S HA 0.890 5.359 4.470 -0.000 0.000 0.281 151 S C -1.592 173.079 174.600 0.119 0.000 1.117 151 S CA -0.880 57.269 58.200 -0.085 0.000 0.873 151 S CB 2.015 65.048 63.200 -0.279 0.000 1.108 151 S HN 0.859 nan 8.310 nan 0.000 0.477 152 L N 1.259 122.513 121.223 0.052 0.000 2.410 152 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 152 L C -0.623 176.366 176.870 0.198 0.000 0.983 152 L CA -0.403 54.520 54.840 0.138 0.000 0.822 152 L CB 2.219 44.344 42.059 0.110 0.000 1.285 152 L HN 0.766 nan 8.230 nan 0.000 0.409 153 Q N 4.575 124.504 119.800 0.215 0.000 2.425 153 Q HA 0.474 4.813 4.340 -0.000 0.000 0.254 153 Q C -1.525 174.453 176.000 -0.035 0.000 1.032 153 Q CA -0.554 55.342 55.803 0.154 0.000 0.798 153 Q CB 1.170 29.981 28.738 0.122 0.000 1.210 153 Q HN 0.605 nan 8.270 nan 0.000 0.491 154 L N 3.976 125.124 121.223 -0.125 0.000 2.260 154 L HA 0.298 4.637 4.340 -0.000 0.000 0.289 154 L C 0.462 177.283 176.870 -0.081 0.000 1.057 154 L CA -0.656 53.977 54.840 -0.344 0.000 0.811 154 L CB 0.725 42.437 42.059 -0.579 0.000 1.184 154 L HN 0.801 nan 8.230 nan 0.000 0.429 155 c N 1.274 119.888 118.600 0.022 0.000 4.187 155 c HA 0.317 4.887 4.570 -0.000 0.000 0.266 155 c C 1.437 175.623 174.090 0.159 0.000 1.649 155 c CA 0.474 56.854 56.329 0.084 0.000 1.571 155 c CB -0.716 41.828 42.510 0.057 0.000 1.894 155 c HN 1.067 nan 8.230 nan 0.000 0.672 156 G N 0.721 109.633 108.800 0.186 0.000 2.387 156 G HA2 0.268 4.228 3.960 -0.000 0.000 0.270 156 G HA3 0.268 4.228 3.960 -0.000 0.000 0.270 156 G C -0.048 174.889 174.900 0.061 0.000 0.957 156 G CA 0.584 45.750 45.100 0.110 0.000 1.352 156 G HN 1.042 nan 8.290 nan 0.000 0.457 157 A N 1.491 124.330 122.820 0.032 0.000 2.834 157 A HA 0.945 5.265 4.320 -0.000 0.000 0.205 157 A C 2.509 180.114 177.584 0.035 0.000 1.761 157 A CA 1.264 53.324 52.037 0.038 0.000 1.709 157 A CB -0.751 18.270 19.000 0.035 0.000 1.488 157 A HN 2.137 nan 8.150 nan 0.000 0.457 158 G N 0.371 109.198 108.800 0.044 0.000 3.331 158 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.259 158 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.259 158 G C 0.487 175.502 174.900 0.193 0.000 1.004 158 G CA 2.086 47.249 45.100 0.105 0.000 0.753 158 G HN 1.615 nan 8.290 nan 0.000 1.125 159 F N -0.782 119.180 119.950 0.019 0.000 2.599 159 F HA 0.738 5.265 4.527 -0.000 0.000 0.311 159 F C -2.775 173.032 175.800 0.011 0.000 1.076 159 F CA -3.130 54.881 58.000 0.018 0.000 0.937 159 F CB 0.560 39.569 39.000 0.015 0.000 1.282 159 F HN 0.047 nan 8.300 nan 0.000 0.460 160 P HA 0.074 nan 4.420 nan 0.000 0.259 160 P C -0.392 176.762 177.300 -0.244 0.000 1.163 160 P CA 0.323 63.364 63.100 -0.098 0.000 0.760 160 P CB 0.343 32.054 31.700 0.018 0.000 0.762 161 L N 2.774 123.884 121.223 -0.189 0.000 2.452 161 L HA 0.105 4.444 4.340 -0.000 0.000 0.267 161 L C 1.436 178.238 176.870 -0.114 0.000 1.188 161 L CA 0.262 54.994 54.840 -0.181 0.000 0.821 161 L CB 0.077 42.050 42.059 -0.144 0.000 1.102 161 L HN 0.548 nan 8.230 nan 0.000 0.470 162 Q N 0.481 120.228 119.800 -0.089 0.000 1.668 162 Q HA 0.129 4.468 4.340 -0.000 0.000 0.149 162 Q C 0.442 176.430 176.000 -0.021 0.000 0.412 162 Q CA -0.304 55.471 55.803 -0.046 0.000 0.676 162 Q CB 0.725 29.443 28.738 -0.033 0.000 0.893 162 Q HN 0.633 nan 8.270 nan 0.000 0.213 163 Q N -0.248 119.549 119.800 -0.006 0.000 1.985 163 Q HA 0.109 4.449 4.340 -0.000 0.000 0.221 163 Q C 0.557 176.577 176.000 0.034 0.000 0.728 163 Q CA 0.658 56.473 55.803 0.020 0.000 0.882 163 Q CB 0.943 29.692 28.738 0.019 0.000 1.203 163 Q HN 0.344 nan 8.270 nan 0.000 0.441 164 S N -1.009 114.703 115.700 0.019 0.000 2.603 164 S HA 0.216 4.686 4.470 -0.000 0.000 0.232 164 S C 0.641 175.240 174.600 -0.002 0.000 1.016 164 S CA -0.311 57.901 58.200 0.020 0.000 0.976 164 S CB 0.292 63.507 63.200 0.025 0.000 0.921 164 S HN 0.343 nan 8.310 nan 0.000 0.516 165 E N 0.748 120.927 120.200 -0.035 0.000 2.526 165 E HA 0.249 4.599 4.350 -0.000 0.000 0.208 165 E C 0.894 177.432 176.600 -0.102 0.000 0.997 165 E CA 0.059 56.396 56.400 -0.106 0.000 0.961 165 E CB 0.543 30.118 29.700 -0.209 0.000 1.030 165 E HN 0.329 nan 8.360 nan 0.000 0.483 166 V N 1.130 121.021 119.914 -0.039 0.000 2.492 166 V HA -0.115 4.005 4.120 -0.000 0.000 0.241 166 V C 2.135 178.251 176.094 0.037 0.000 1.041 166 V CA 0.951 63.250 62.300 -0.002 0.000 1.057 166 V CB -0.116 31.743 31.823 0.060 0.000 0.711 166 V HN 0.171 nan 8.190 nan 0.000 0.468 167 L N 0.634 121.898 121.223 0.068 0.000 1.976 167 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 167 L C 1.751 178.637 176.870 0.027 0.000 1.071 167 L CA 1.859 56.746 54.840 0.078 0.000 0.746 167 L CB -0.615 41.491 42.059 0.078 0.000 0.890 167 L HN 0.301 nan 8.230 nan 0.000 0.432 168 A N -1.270 121.553 122.820 0.006 0.000 3.290 168 A HA 0.475 4.795 4.320 -0.000 0.000 0.297 168 A C 0.523 178.085 177.584 -0.037 0.000 1.285 168 A CA 0.072 52.105 52.037 -0.005 0.000 1.060 168 A CB 0.234 19.240 19.000 0.010 0.000 1.114 168 A HN 0.164 nan 8.150 nan 0.000 0.601 169 S N 0.129 115.794 115.700 -0.059 0.000 2.584 169 S HA 0.142 4.612 4.470 -0.000 0.000 0.189 169 S C -0.398 174.159 174.600 -0.070 0.000 0.869 169 S CA -0.296 57.856 58.200 -0.080 0.000 1.097 169 S CB -0.162 62.943 63.200 -0.159 0.000 1.677 169 S HN 0.332 nan 8.310 nan 0.000 0.460 170 V N 2.337 122.219 119.914 -0.052 0.000 2.506 170 V HA 0.079 4.198 4.120 -0.000 0.000 0.296 170 V C 1.740 177.816 176.094 -0.030 0.000 1.004 170 V CA 1.367 63.633 62.300 -0.056 0.000 1.150 170 V CB 0.449 32.243 31.823 -0.049 0.000 0.911 170 V HN 0.721 nan 8.190 nan 0.000 0.476 171 G N 3.184 111.978 108.800 -0.011 0.000 3.088 171 G HA2 0.528 4.488 3.960 -0.000 0.000 0.212 171 G HA3 0.528 4.488 3.960 -0.000 0.000 0.212 171 G C 0.554 175.549 174.900 0.159 0.000 1.173 171 G CA 0.566 45.717 45.100 0.085 0.000 0.779 171 G HN 1.188 nan 8.290 nan 0.000 0.540 172 G N -1.148 107.697 108.800 0.074 0.000 2.356 172 G HA2 0.446 4.405 3.960 -0.000 0.000 0.281 172 G HA3 0.446 4.405 3.960 -0.000 0.000 0.281 172 G C -1.528 173.371 174.900 -0.001 0.000 1.246 172 G CA -0.231 44.879 45.100 0.017 0.000 0.889 172 G HN 0.434 nan 8.290 nan 0.000 0.486 173 S N -0.190 115.508 115.700 -0.003 0.000 2.571 173 S HA 0.642 5.111 4.470 -0.000 0.000 0.284 173 S C -0.617 174.017 174.600 0.056 0.000 1.128 173 S CA -0.449 57.767 58.200 0.028 0.000 0.970 173 S CB 1.662 64.887 63.200 0.042 0.000 1.039 173 S HN 0.720 nan 8.310 nan 0.000 0.485 174 M N 4.789 124.425 119.600 0.060 0.000 2.072 174 M HA 0.477 4.957 4.480 -0.000 0.000 0.331 174 M C -1.637 174.741 176.300 0.130 0.000 1.004 174 M CA -0.657 54.696 55.300 0.089 0.000 0.952 174 M CB 0.207 32.823 32.600 0.026 0.000 1.511 174 M HN 0.461 nan 8.290 nan 0.000 0.422 175 I N 6.720 127.402 120.570 0.186 0.000 2.307 175 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 175 I C -0.372 175.882 176.117 0.228 0.000 1.021 175 I CA -0.504 60.911 61.300 0.191 0.000 1.224 175 I CB 0.441 38.570 38.000 0.215 0.000 1.376 175 I HN 0.663 nan 8.210 nan 0.000 0.470 176 I N 4.863 125.561 120.570 0.213 0.000 2.331 176 I HA 0.479 4.648 4.170 -0.000 0.000 0.292 176 I C 1.165 177.425 176.117 0.239 0.000 0.998 176 I CA 0.437 61.906 61.300 0.282 0.000 1.267 176 I CB 1.429 39.563 38.000 0.224 0.000 1.386 176 I HN 0.848 nan 8.210 nan 0.000 0.476 177 G N 3.605 112.585 108.800 0.300 0.000 2.176 177 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.253 177 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.253 177 G C 0.289 175.288 174.900 0.165 0.000 0.979 177 G CA -0.155 45.076 45.100 0.218 0.000 0.641 177 G HN 1.220 nan 8.290 nan 0.000 0.530 178 G N -1.308 107.591 108.800 0.165 0.000 2.554 178 G HA2 0.666 4.626 3.960 -0.000 0.000 0.306 178 G HA3 0.666 4.626 3.960 -0.000 0.000 0.306 178 G C -1.724 173.265 174.900 0.148 0.000 1.320 178 G CA -0.401 44.779 45.100 0.133 0.000 0.800 178 G HN 0.798 nan 8.290 nan 0.000 0.481 179 I N 0.637 121.304 120.570 0.163 0.000 2.569 179 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 179 I C -1.635 174.639 176.117 0.262 0.000 1.088 179 I CA -0.638 60.810 61.300 0.247 0.000 1.047 179 I CB 2.569 40.680 38.000 0.185 0.000 1.237 179 I HN 0.397 nan 8.210 nan 0.000 0.421 180 D N 4.495 125.082 120.400 0.313 0.000 2.381 180 D HA 0.169 4.808 4.640 -0.000 0.000 0.235 180 D C 0.567 176.987 176.300 0.201 0.000 1.068 180 D CA -0.030 54.079 54.000 0.182 0.000 0.832 180 D CB 1.123 41.979 40.800 0.094 0.000 1.101 180 D HN 0.629 nan 8.370 nan 0.000 0.515 181 H N 2.055 121.148 119.070 0.039 0.000 2.521 181 H HA -0.101 4.455 4.556 -0.000 0.000 0.286 181 H C 1.689 176.816 175.328 -0.335 0.000 1.034 181 H CA 1.068 57.015 56.048 -0.169 0.000 1.278 181 H CB 0.735 30.382 29.762 -0.192 0.000 1.386 181 H HN 0.396 nan 8.280 nan 0.000 0.567 182 S N 0.142 115.764 115.700 -0.130 0.000 2.474 182 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 182 S C 1.738 176.206 174.600 -0.220 0.000 0.997 182 S CA 0.513 58.589 58.200 -0.206 0.000 0.949 182 S CB -0.311 62.811 63.200 -0.129 0.000 0.766 182 S HN 0.430 nan 8.310 nan 0.000 0.517 183 L N 0.421 121.500 121.223 -0.240 0.000 2.591 183 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 183 L C 0.350 177.107 176.870 -0.189 0.000 1.133 183 L CA -0.297 54.351 54.840 -0.320 0.000 0.880 183 L CB -0.392 41.271 42.059 -0.659 0.000 1.033 183 L HN 0.599 nan 8.230 nan 0.000 0.450 184 Y N -2.589 117.595 120.300 -0.193 0.000 2.625 184 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 184 Y C -0.379 175.544 175.900 0.037 0.000 1.123 184 Y CA -1.489 56.603 58.100 -0.014 0.000 1.046 184 Y CB 0.883 39.425 38.460 0.138 0.000 1.299 184 Y HN -0.096 nan 8.280 nan 0.000 0.464 185 T N -0.959 113.702 114.554 0.177 0.000 2.942 185 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 185 T C 0.553 175.431 174.700 0.296 0.000 1.044 185 T CA -0.224 61.934 62.100 0.096 0.000 1.023 185 T CB 1.078 69.968 68.868 0.036 0.000 1.123 185 T HN 2.248 nan 8.240 nan 0.000 0.512 186 G N 1.395 110.324 108.800 0.214 0.000 2.566 186 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.280 186 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.280 186 G C 0.106 175.204 174.900 0.330 0.000 1.225 186 G CA 0.359 45.606 45.100 0.245 0.000 0.966 186 G HN 2.118 nan 8.290 nan 0.000 0.560 187 S N -0.934 114.930 115.700 0.273 0.000 2.566 187 S HA 0.724 5.193 4.470 -0.000 0.000 0.298 187 S C 0.051 174.658 174.600 0.012 0.000 1.083 187 S CA -0.526 57.758 58.200 0.140 0.000 0.978 187 S CB 1.655 64.821 63.200 -0.056 0.000 1.073 187 S HN 1.041 nan 8.310 nan 0.000 0.491 188 L N 2.411 123.499 121.223 -0.225 0.000 2.499 188 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 188 L C -0.713 175.745 176.870 -0.686 0.000 1.195 188 L CA -0.007 54.527 54.840 -0.510 0.000 0.882 188 L CB 0.033 41.650 42.059 -0.736 0.000 1.133 188 L HN 0.696 nan 8.230 nan 0.000 0.483 189 W N 2.857 123.748 121.300 -0.681 0.000 2.689 189 W HA 0.499 5.159 4.660 -0.000 0.000 0.340 189 W C -0.736 175.115 176.519 -1.114 0.000 1.060 189 W CA -0.247 56.554 57.345 -0.906 0.000 1.218 189 W CB 1.201 29.945 29.460 -1.193 0.000 1.410 189 W HN 0.173 nan 8.180 nan 0.000 0.528 190 Y N 1.235 121.214 120.300 -0.535 0.000 2.391 190 Y HA 0.473 5.022 4.550 -0.000 0.000 0.341 190 Y C 0.276 176.223 175.900 0.079 0.000 0.965 190 Y CA -0.884 57.099 58.100 -0.195 0.000 1.067 190 Y CB 2.499 40.863 38.460 -0.159 0.000 1.199 190 Y HN 0.147 nan 8.280 nan 0.000 0.450 191 T N 5.360 120.166 114.554 0.421 0.000 2.829 191 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 191 T C -2.921 171.942 174.700 0.273 0.000 0.999 191 T CA -2.644 59.719 62.100 0.439 0.000 0.983 191 T CB 1.085 70.229 68.868 0.461 0.000 0.968 191 T HN 0.210 nan 8.240 nan 0.000 0.446 192 P HA 0.330 nan 4.420 nan 0.000 0.276 192 P C -0.398 177.009 177.300 0.179 0.000 1.230 192 P CA -0.333 62.865 63.100 0.163 0.000 0.776 192 P CB 0.207 31.986 31.700 0.131 0.000 0.888 193 I N 3.712 124.395 120.570 0.188 0.000 2.578 193 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 193 I C 2.038 178.265 176.117 0.183 0.000 1.126 193 I CA 0.239 61.680 61.300 0.235 0.000 1.380 193 I CB 0.189 38.366 38.000 0.295 0.000 1.408 193 I HN 0.415 nan 8.210 nan 0.000 0.532 194 R N 5.644 126.263 120.500 0.197 0.000 2.120 194 R HA 0.055 4.395 4.340 -0.000 0.000 0.234 194 R C 0.680 177.051 176.300 0.118 0.000 1.123 194 R CA 1.180 57.372 56.100 0.153 0.000 0.975 194 R CB 0.291 30.697 30.300 0.178 0.000 0.866 194 R HN 0.574 nan 8.270 nan 0.000 0.446 195 R N -0.133 120.471 120.500 0.173 0.000 2.634 195 R HA 0.086 4.426 4.340 -0.000 0.000 0.263 195 R C -1.632 174.744 176.300 0.126 0.000 1.060 195 R CA -0.521 55.628 56.100 0.081 0.000 0.898 195 R CB 1.651 31.923 30.300 -0.046 0.000 1.253 195 R HN 0.076 nan 8.270 nan 0.000 0.461 196 E N 3.785 123.893 120.200 -0.154 0.000 1.861 196 E HA 0.073 4.423 4.350 -0.000 0.000 0.263 196 E C -0.021 176.480 176.600 -0.165 0.000 1.137 196 E CA 0.073 56.076 56.400 -0.661 0.000 0.944 196 E CB 0.306 29.434 29.700 -0.953 0.000 1.092 196 E HN 0.391 nan 8.360 nan 0.000 0.420 197 W N 2.412 123.665 121.300 -0.079 0.000 4.502 197 W HA 0.178 4.837 4.660 -0.000 0.000 0.167 197 W C -0.257 176.284 176.519 0.036 0.000 3.423 197 W CA -0.249 57.117 57.345 0.035 0.000 1.274 197 W CB -0.665 28.817 29.460 0.036 0.000 2.073 197 W HN 0.074 nan 8.180 nan 0.000 0.398 198 Y N 0.665 120.705 120.300 -0.434 0.000 2.188 198 Y HA 0.201 4.751 4.550 -0.000 0.000 0.360 198 Y C 0.003 175.841 175.900 -0.104 0.000 1.324 198 Y CA 0.098 57.970 58.100 -0.381 0.000 1.726 198 Y CB -0.151 37.945 38.460 -0.607 0.000 1.536 198 Y HN -0.124 nan 8.280 nan 0.000 0.628 199 Y N 0.648 121.151 120.300 0.338 0.000 2.802 199 Y HA 0.158 4.708 4.550 -0.000 0.000 0.330 199 Y C 0.238 176.302 175.900 0.273 0.000 1.193 199 Y CA -0.441 57.876 58.100 0.362 0.000 1.427 199 Y CB -0.105 38.576 38.460 0.368 0.000 1.357 199 Y HN 0.399 nan 8.280 nan 0.000 0.501 200 E N 2.660 123.101 120.200 0.401 0.000 2.313 200 E HA 0.405 4.755 4.350 -0.000 0.000 0.276 200 E C -0.750 176.028 176.600 0.297 0.000 1.031 200 E CA -0.399 56.205 56.400 0.340 0.000 0.857 200 E CB 1.043 31.043 29.700 0.500 0.000 1.040 200 E HN 0.443 nan 8.360 nan 0.000 0.408 201 V N 1.355 121.406 119.914 0.228 0.000 3.102 201 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 201 V C -0.476 175.703 176.094 0.141 0.000 1.135 201 V CA -1.001 61.410 62.300 0.183 0.000 1.022 201 V CB 1.729 33.652 31.823 0.167 0.000 1.056 201 V HN 0.545 nan 8.190 nan 0.000 0.436 202 I N 2.487 123.124 120.570 0.112 0.000 2.339 202 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 202 I C -0.411 175.727 176.117 0.034 0.000 0.994 202 I CA -0.449 60.907 61.300 0.095 0.000 1.191 202 I CB 1.575 39.636 38.000 0.102 0.000 1.343 202 I HN 0.508 nan 8.210 nan 0.000 0.458 203 I N 6.977 127.563 120.570 0.027 0.000 2.371 203 I HA 0.082 4.251 4.170 -0.000 0.000 0.290 203 I C 1.100 177.208 176.117 -0.014 0.000 1.028 203 I CA -0.193 61.074 61.300 -0.054 0.000 1.345 203 I CB 1.457 39.415 38.000 -0.071 0.000 1.407 203 I HN 0.488 nan 8.210 nan 0.000 0.501 204 V N 3.342 123.209 119.914 -0.078 0.000 3.578 204 V HA 0.425 4.544 4.120 -0.000 0.000 0.290 204 V C 0.383 176.399 176.094 -0.129 0.000 1.376 204 V CA 0.043 62.325 62.300 -0.031 0.000 1.083 204 V CB -0.217 31.595 31.823 -0.018 0.000 0.911 204 V HN 0.928 nan 8.190 nan 0.000 0.433 205 R N -0.384 119.910 120.500 -0.344 0.000 2.833 205 R HA 0.590 4.929 4.340 -0.000 0.000 0.259 205 R C -2.524 173.449 176.300 -0.545 0.000 1.047 205 R CA -0.305 55.506 56.100 -0.481 0.000 0.916 205 R CB 2.082 32.008 30.300 -0.624 0.000 1.259 205 R HN 0.052 nan 8.270 nan 0.000 0.482 206 V N 2.317 121.910 119.914 -0.535 0.000 2.789 206 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 206 V C -0.721 175.269 176.094 -0.172 0.000 1.073 206 V CA -0.760 61.329 62.300 -0.352 0.000 0.921 206 V CB 2.100 33.663 31.823 -0.433 0.000 1.009 206 V HN 0.809 nan 8.190 nan 0.000 0.426 207 E N 3.529 123.679 120.200 -0.083 0.000 2.390 207 E HA 0.597 4.947 4.350 -0.000 0.000 0.277 207 E C -1.733 174.860 176.600 -0.011 0.000 0.939 207 E CA -0.830 55.547 56.400 -0.038 0.000 0.769 207 E CB 2.970 32.673 29.700 0.004 0.000 1.251 207 E HN 0.383 nan 8.360 nan 0.000 0.450 208 I N 3.087 123.660 120.570 0.005 0.000 2.493 208 I HA 0.174 4.344 4.170 -0.000 0.000 0.279 208 I C 0.087 176.234 176.117 0.050 0.000 1.045 208 I CA -0.497 60.823 61.300 0.034 0.000 1.106 208 I CB 0.627 38.643 38.000 0.027 0.000 1.216 208 I HN 0.673 nan 8.210 nan 0.000 0.459 209 N N 4.557 123.297 118.700 0.068 0.000 2.708 209 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 209 N C 0.926 176.462 175.510 0.044 0.000 1.123 209 N CA 1.730 54.821 53.050 0.069 0.000 0.739 209 N CB -0.451 38.088 38.487 0.088 0.000 1.113 209 N HN 1.085 nan 8.380 nan 0.000 0.561 210 G N -1.866 106.952 108.800 0.030 0.000 2.551 210 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.186 210 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.186 210 G C -0.318 174.581 174.900 -0.003 0.000 1.002 210 G CA 0.161 45.272 45.100 0.018 0.000 0.723 210 G HN 0.602 nan 8.290 nan 0.000 0.481 211 Q N 1.485 121.281 119.800 -0.007 0.000 2.372 211 Q HA 0.474 4.814 4.340 -0.000 0.000 0.259 211 Q C -0.818 175.160 176.000 -0.036 0.000 0.993 211 Q CA -0.691 55.100 55.803 -0.020 0.000 0.854 211 Q CB 0.944 29.674 28.738 -0.012 0.000 1.231 211 Q HN 0.151 nan 8.270 nan 0.000 0.462 212 D N 2.889 123.255 120.400 -0.057 0.000 2.406 212 D HA -0.065 4.574 4.640 -0.000 0.000 0.234 212 D C 0.302 176.583 176.300 -0.031 0.000 1.196 212 D CA 0.109 54.066 54.000 -0.073 0.000 0.881 212 D CB 0.923 41.667 40.800 -0.094 0.000 1.205 212 D HN 0.554 nan 8.370 nan 0.000 0.453 213 L N 2.156 123.382 121.223 0.005 0.000 2.667 213 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 213 L C 1.068 177.966 176.870 0.046 0.000 1.138 213 L CA 0.159 55.026 54.840 0.045 0.000 0.921 213 L CB -0.757 41.370 42.059 0.113 0.000 1.180 213 L HN 0.505 nan 8.230 nan 0.000 0.487 214 K N 0.072 120.488 120.400 0.026 0.000 3.034 214 K HA -0.232 4.088 4.320 -0.000 0.000 0.255 214 K C 0.039 176.628 176.600 -0.019 0.000 0.903 214 K CA 0.763 57.049 56.287 -0.003 0.000 0.667 214 K CB -1.312 31.174 32.500 -0.023 0.000 1.335 214 K HN 0.393 nan 8.250 nan 0.000 0.479 215 M N 0.352 119.940 119.600 -0.019 0.000 2.409 215 M HA 0.163 4.642 4.480 -0.000 0.000 0.329 215 M C 0.517 176.716 176.300 -0.168 0.000 1.180 215 M CA -0.828 54.394 55.300 -0.129 0.000 1.053 215 M CB 0.819 33.264 32.600 -0.257 0.000 1.586 215 M HN -0.034 nan 8.290 nan 0.000 0.461 216 D N 1.243 121.544 120.400 -0.164 0.000 2.667 216 D HA -0.101 4.539 4.640 -0.000 0.000 0.226 216 D C 0.656 176.783 176.300 -0.288 0.000 1.137 216 D CA 0.333 54.237 54.000 -0.159 0.000 0.855 216 D CB 0.798 41.513 40.800 -0.141 0.000 1.194 216 D HN 0.884 nan 8.370 nan 0.000 0.492 217 c N 2.589 121.107 118.600 -0.137 0.000 2.855 217 c HA 0.334 4.904 4.570 -0.000 0.000 0.279 217 c C 1.696 175.791 174.090 0.008 0.000 1.270 217 c CA -0.747 55.563 56.329 -0.032 0.000 1.702 217 c CB -0.457 42.183 42.510 0.216 0.000 1.949 217 c HN 0.498 nan 8.230 nan 0.000 0.618 218 K N 1.099 121.468 120.400 -0.053 0.000 2.296 218 K HA 0.015 4.334 4.320 -0.000 0.000 0.200 218 K C 1.627 178.241 176.600 0.023 0.000 1.048 218 K CA 0.870 57.172 56.287 0.026 0.000 0.966 218 K CB 0.024 32.533 32.500 0.015 0.000 0.754 218 K HN 0.579 nan 8.250 nan 0.000 0.466 219 E N -0.377 119.736 120.200 -0.146 0.000 2.478 219 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 219 E C 1.176 177.696 176.600 -0.133 0.000 1.045 219 E CA 0.535 56.840 56.400 -0.159 0.000 0.868 219 E CB 0.178 29.707 29.700 -0.286 0.000 0.885 219 E HN 0.462 nan 8.360 nan 0.000 0.505 220 Y N 0.942 121.280 120.300 0.063 0.000 2.397 220 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 220 Y C 1.405 177.342 175.900 0.063 0.000 1.115 220 Y CA 0.317 58.446 58.100 0.048 0.000 1.208 220 Y CB 0.357 38.826 38.460 0.015 0.000 1.046 220 Y HN -0.006 nan 8.280 nan 0.000 0.552 221 N N -0.533 118.305 118.700 0.231 0.000 2.380 221 N HA -0.029 4.711 4.740 -0.000 0.000 0.255 221 N C -0.935 174.677 175.510 0.171 0.000 1.158 221 N CA -0.086 53.073 53.050 0.181 0.000 0.878 221 N CB -0.131 38.470 38.487 0.191 0.000 1.138 221 N HN 0.188 nan 8.380 nan 0.000 0.509 222 Y N 2.699 122.997 120.300 -0.003 0.000 2.531 222 Y HA 0.141 4.691 4.550 -0.000 0.000 0.347 222 Y C 1.007 176.765 175.900 -0.235 0.000 1.024 222 Y CA 0.055 58.085 58.100 -0.116 0.000 1.306 222 Y CB -0.045 38.358 38.460 -0.095 0.000 1.149 222 Y HN 0.173 nan 8.280 nan 0.000 0.527 223 D N 2.322 122.249 120.400 -0.788 0.000 3.598 223 D HA -0.210 4.430 4.640 -0.000 0.000 0.217 223 D C -0.886 175.307 176.300 -0.178 0.000 1.006 223 D CA 2.107 55.653 54.000 -0.757 0.000 2.236 223 D CB -1.105 39.278 40.800 -0.695 0.000 1.213 223 D HN 0.763 nan 8.370 nan 0.000 0.510 224 K N -1.091 119.261 120.400 -0.080 0.000 2.736 224 K HA 0.648 4.968 4.320 -0.000 0.000 0.290 224 K C -1.679 174.937 176.600 0.025 0.000 1.033 224 K CA -0.759 55.568 56.287 0.068 0.000 0.852 224 K CB 1.139 33.708 32.500 0.116 0.000 1.494 224 K HN 0.053 nan 8.250 nan 0.000 0.378 225 S N 0.925 116.670 115.700 0.075 0.000 2.532 225 S HA 0.711 5.181 4.470 -0.000 0.000 0.299 225 S C -0.715 173.919 174.600 0.058 0.000 1.105 225 S CA -0.824 57.409 58.200 0.054 0.000 1.018 225 S CB 0.621 63.872 63.200 0.085 0.000 1.021 225 S HN 0.570 nan 8.310 nan 0.000 0.483 226 I N -0.439 120.147 120.570 0.027 0.000 2.894 226 I HA 0.774 4.943 4.170 -0.000 0.000 0.302 226 I C -1.339 174.853 176.117 0.126 0.000 1.188 226 I CA -1.229 60.112 61.300 0.070 0.000 1.014 226 I CB 1.873 39.839 38.000 -0.058 0.000 1.242 226 I HN 0.266 nan 8.210 nan 0.000 0.430 227 V N 2.852 122.901 119.914 0.225 0.000 2.383 227 V HA 0.462 4.581 4.120 -0.000 0.000 0.275 227 V C -0.873 175.395 176.094 0.291 0.000 1.036 227 V CA 0.106 62.555 62.300 0.248 0.000 0.889 227 V CB 0.961 32.928 31.823 0.239 0.000 0.985 227 V HN 0.773 nan 8.190 nan 0.000 0.459 228 D N 2.643 123.168 120.400 0.208 0.000 2.323 228 D HA 0.210 4.850 4.640 -0.000 0.000 0.242 228 D C 1.014 177.384 176.300 0.117 0.000 1.347 228 D CA -0.042 54.054 54.000 0.160 0.000 0.988 228 D CB 1.745 42.607 40.800 0.103 0.000 1.314 228 D HN 0.474 nan 8.370 nan 0.000 0.564 229 S N 1.119 116.877 115.700 0.097 0.000 2.469 229 S HA -0.033 4.436 4.470 -0.000 0.000 0.238 229 S C 1.907 176.536 174.600 0.047 0.000 0.998 229 S CA 0.720 58.955 58.200 0.058 0.000 0.957 229 S CB -0.014 63.184 63.200 -0.004 0.000 0.764 229 S HN 0.418 nan 8.310 nan 0.000 0.514 230 G N 0.527 109.336 108.800 0.015 0.000 2.744 230 G HA2 0.212 4.171 3.960 -0.000 0.000 0.211 230 G HA3 0.212 4.171 3.960 -0.000 0.000 0.211 230 G C 0.235 175.138 174.900 0.005 0.000 1.143 230 G CA 0.229 45.315 45.100 -0.022 0.000 0.788 230 G HN 0.492 nan 8.290 nan 0.000 0.534 231 T N -0.067 114.510 114.554 0.039 0.000 2.823 231 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 231 T C 1.172 175.912 174.700 0.067 0.000 0.998 231 T CA -0.368 61.759 62.100 0.046 0.000 0.994 231 T CB 1.969 70.863 68.868 0.043 0.000 0.960 231 T HN -0.052 nan 8.240 nan 0.000 0.448 232 T N 2.689 117.281 114.554 0.062 0.000 2.937 232 T HA 0.053 4.403 4.350 -0.000 0.000 0.260 232 T C 0.980 175.716 174.700 0.060 0.000 1.051 232 T CA 0.618 62.761 62.100 0.071 0.000 1.141 232 T CB -0.024 68.879 68.868 0.058 0.000 0.879 232 T HN 0.338 nan 8.240 nan 0.000 0.459 233 N N 0.914 119.638 118.700 0.039 0.000 2.493 233 N HA 0.327 5.066 4.740 -0.000 0.000 0.275 233 N C -0.889 174.631 175.510 0.017 0.000 1.186 233 N CA -0.495 52.563 53.050 0.014 0.000 0.978 233 N CB 0.562 39.043 38.487 -0.010 0.000 1.184 233 N HN 0.140 nan 8.380 nan 0.000 0.487 234 L N 2.143 123.364 121.223 -0.003 0.000 2.385 234 L HA 0.237 4.577 4.340 -0.000 0.000 0.281 234 L C -0.232 176.632 176.870 -0.009 0.000 1.106 234 L CA -0.075 54.764 54.840 -0.001 0.000 0.856 234 L CB -0.079 41.969 42.059 -0.018 0.000 1.186 234 L HN 0.350 nan 8.230 nan 0.000 0.453 235 R N 5.871 126.373 120.500 0.003 0.000 2.346 235 R HA 0.681 5.021 4.340 -0.000 0.000 0.311 235 R C -1.221 175.096 176.300 0.029 0.000 0.983 235 R CA -0.626 55.471 56.100 -0.006 0.000 0.880 235 R CB 1.720 32.009 30.300 -0.018 0.000 1.100 235 R HN 0.589 nan 8.270 nan 0.000 0.453 236 L N 4.219 125.477 121.223 0.059 0.000 2.436 236 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 236 L C -2.377 174.582 176.870 0.149 0.000 0.974 236 L CA -2.679 52.246 54.840 0.141 0.000 0.826 236 L CB 2.397 44.609 42.059 0.256 0.000 1.291 236 L HN 0.325 nan 8.230 nan 0.000 0.406 237 P HA 0.014 nan 4.420 nan 0.000 0.269 237 P C 0.387 177.797 177.300 0.182 0.000 1.211 237 P CA -0.266 62.909 63.100 0.125 0.000 0.781 237 P CB 0.749 32.533 31.700 0.141 0.000 0.877 238 K N 1.781 122.277 120.400 0.161 0.000 2.015 238 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 238 K C 1.711 178.424 176.600 0.188 0.000 1.052 238 K CA 2.177 58.580 56.287 0.194 0.000 0.937 238 K CB -0.386 32.196 32.500 0.136 0.000 0.719 238 K HN 0.367 nan 8.250 nan 0.000 0.446 239 K N 0.159 120.628 120.400 0.114 0.000 2.009 239 K HA -0.122 4.197 4.320 -0.000 0.000 0.210 239 K C 2.129 178.755 176.600 0.044 0.000 1.049 239 K CA 1.425 57.741 56.287 0.048 0.000 0.929 239 K CB -0.216 32.277 32.500 -0.011 0.000 0.714 239 K HN -0.052 nan 8.250 nan 0.000 0.440 240 V N 0.963 120.921 119.914 0.075 0.000 2.295 240 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 240 V C 1.940 178.107 176.094 0.122 0.000 1.049 240 V CA 1.712 64.077 62.300 0.108 0.000 1.024 240 V CB -0.594 31.350 31.823 0.202 0.000 0.648 240 V HN 0.225 nan 8.190 nan 0.000 0.447 241 F N 1.630 121.619 119.950 0.066 0.000 2.027 241 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 241 F C 2.515 178.346 175.800 0.051 0.000 1.129 241 F CA 2.323 60.364 58.000 0.068 0.000 1.195 241 F CB -0.506 38.536 39.000 0.071 0.000 0.960 241 F HN 0.099 nan 8.300 nan 0.000 0.485 242 E N 0.617 120.717 120.200 -0.166 0.000 2.070 242 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 242 E C 2.370 178.806 176.600 -0.274 0.000 1.004 242 E CA 1.450 57.691 56.400 -0.267 0.000 0.805 242 E CB -1.129 28.545 29.700 -0.044 0.000 0.744 242 E HN 0.517 nan 8.360 nan 0.000 0.451 243 A N 1.026 123.756 122.820 -0.149 0.000 1.898 243 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 243 A C 2.401 179.902 177.584 -0.138 0.000 1.181 243 A CA 2.184 54.152 52.037 -0.114 0.000 0.620 243 A CB -0.630 18.340 19.000 -0.050 0.000 0.819 243 A HN 0.276 nan 8.150 nan 0.000 0.442 244 A N -0.457 122.281 122.820 -0.138 0.000 1.858 244 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 244 A C 2.209 179.669 177.584 -0.206 0.000 1.190 244 A CA 1.749 53.716 52.037 -0.117 0.000 0.617 244 A CB -1.161 17.811 19.000 -0.046 0.000 0.827 244 A HN 0.408 nan 8.150 nan 0.000 0.443 245 V N 0.601 120.265 119.914 -0.418 0.000 2.233 245 V HA -0.362 3.758 4.120 -0.000 0.000 0.252 245 V C 2.659 178.468 176.094 -0.475 0.000 1.063 245 V CA 2.773 64.744 62.300 -0.549 0.000 1.032 245 V CB -0.694 30.598 31.823 -0.885 0.000 0.645 245 V HN 0.679 nan 8.190 nan 0.000 0.446 246 K N 0.227 120.409 120.400 -0.364 0.000 2.103 246 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 246 K C 2.388 178.855 176.600 -0.222 0.000 1.048 246 K CA 2.116 58.232 56.287 -0.286 0.000 0.930 246 K CB -0.688 31.696 32.500 -0.194 0.000 0.716 246 K HN 0.449 nan 8.250 nan 0.000 0.444 247 S N -0.750 114.851 115.700 -0.164 0.000 2.439 247 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 247 S C 1.894 176.456 174.600 -0.062 0.000 1.029 247 S CA 0.410 58.552 58.200 -0.095 0.000 0.946 247 S CB -0.223 62.941 63.200 -0.060 0.000 0.797 247 S HN 0.346 nan 8.310 nan 0.000 0.504 248 I N 1.530 122.058 120.570 -0.070 0.000 2.163 248 I HA -0.203 3.966 4.170 -0.000 0.000 0.243 248 I C 2.690 178.780 176.117 -0.045 0.000 1.085 248 I CA 1.277 62.593 61.300 0.027 0.000 1.347 248 I CB -0.288 37.769 38.000 0.094 0.000 1.044 248 I HN 0.289 nan 8.210 nan 0.000 0.408 249 K N 0.683 120.874 120.400 -0.348 0.000 2.044 249 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 249 K C 2.217 178.744 176.600 -0.123 0.000 1.049 249 K CA 1.838 57.890 56.287 -0.392 0.000 0.927 249 K CB -0.262 31.898 32.500 -0.567 0.000 0.713 249 K HN 0.355 nan 8.250 nan 0.000 0.443 250 A N 1.245 124.001 122.820 -0.107 0.000 1.855 250 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 250 A C 2.367 179.939 177.584 -0.021 0.000 1.191 250 A CA 1.758 53.759 52.037 -0.060 0.000 0.613 250 A CB -0.799 18.164 19.000 -0.062 0.000 0.829 250 A HN 0.347 nan 8.150 nan 0.000 0.442 251 A N 0.246 123.069 122.820 0.005 0.000 2.009 251 A HA -0.164 4.156 4.320 -0.000 0.000 0.222 251 A C 2.207 179.813 177.584 0.037 0.000 1.175 251 A CA 2.421 54.480 52.037 0.036 0.000 0.651 251 A CB -0.882 18.166 19.000 0.079 0.000 0.815 251 A HN 1.200 nan 8.150 nan 0.000 0.459 252 S N -1.750 113.986 115.700 0.060 0.000 2.614 252 S HA 0.259 4.729 4.470 -0.000 0.000 0.230 252 S C 1.238 175.819 174.600 -0.032 0.000 0.952 252 S CA 0.585 58.819 58.200 0.056 0.000 0.949 252 S CB 0.115 63.498 63.200 0.306 0.000 0.786 252 S HN 0.306 nan 8.310 nan 0.000 0.478 253 S N 2.267 117.934 115.700 -0.055 0.000 2.414 253 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 253 S C 2.029 176.552 174.600 -0.129 0.000 1.022 253 S CA 1.341 59.487 58.200 -0.090 0.000 0.958 253 S CB -0.737 62.425 63.200 -0.064 0.000 0.797 253 S HN 0.909 nan 8.310 nan 0.000 0.493 254 T N 0.826 115.309 114.554 -0.118 0.000 2.802 254 T HA -0.277 4.073 4.350 -0.000 0.000 0.240 254 T C 0.695 175.295 174.700 -0.167 0.000 1.158 254 T CA 1.745 63.764 62.100 -0.136 0.000 1.120 254 T CB -0.464 68.313 68.868 -0.152 0.000 0.809 254 T HN 0.509 nan 8.240 nan 0.000 0.494 255 E N -0.603 119.454 120.200 -0.237 0.000 2.450 255 E HA 0.657 5.007 4.350 -0.000 0.000 0.272 255 E C -0.956 175.319 176.600 -0.542 0.000 0.967 255 E CA -1.114 55.114 56.400 -0.288 0.000 0.818 255 E CB 1.440 31.012 29.700 -0.213 0.000 1.401 255 E HN -0.035 nan 8.360 nan 0.000 0.450 256 K N 0.554 120.530 120.400 -0.707 0.000 2.532 256 K HA 0.559 4.879 4.320 -0.000 0.000 0.265 256 K C -1.401 174.683 176.600 -0.860 0.000 0.948 256 K CA -0.572 55.200 56.287 -0.859 0.000 0.842 256 K CB 1.508 33.813 32.500 -0.325 0.000 1.392 256 K HN 0.453 nan 8.250 nan 0.000 0.436 257 F N -1.266 118.711 119.950 0.044 0.000 2.741 257 F HA 0.504 5.030 4.527 -0.000 0.000 0.313 257 F C -2.511 173.274 175.800 -0.024 0.000 1.153 257 F CA -2.253 55.681 58.000 -0.110 0.000 0.931 257 F CB -0.489 38.253 39.000 -0.430 0.000 1.335 257 F HN 0.216 nan 8.300 nan 0.000 0.460 258 P HA 0.239 nan 4.420 nan 0.000 0.272 258 P C -0.148 177.301 177.300 0.248 0.000 1.240 258 P CA -0.080 63.108 63.100 0.147 0.000 0.791 258 P CB 0.776 32.516 31.700 0.067 0.000 0.978 259 D N 0.836 121.410 120.400 0.290 0.000 2.108 259 D HA -0.147 4.492 4.640 -0.000 0.000 0.190 259 D C 2.158 178.666 176.300 0.347 0.000 0.995 259 D CA 2.168 56.396 54.000 0.380 0.000 0.834 259 D CB -0.748 40.192 40.800 0.233 0.000 0.967 259 D HN 0.567 nan 8.370 nan 0.000 0.446 260 G N -0.478 108.446 108.800 0.207 0.000 2.448 260 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.219 260 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.219 260 G C 1.409 176.379 174.900 0.116 0.000 1.127 260 G CA 0.494 45.687 45.100 0.155 0.000 0.766 260 G HN 0.287 nan 8.290 nan 0.000 0.552 261 F N 0.832 120.723 119.950 -0.098 0.000 2.063 261 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 261 F C 2.257 177.935 175.800 -0.203 0.000 1.105 261 F CA 1.913 59.762 58.000 -0.253 0.000 1.215 261 F CB -0.453 38.231 39.000 -0.527 0.000 0.972 261 F HN 0.271 nan 8.300 nan 0.000 0.483 262 W N 0.263 121.453 121.300 -0.183 0.000 2.392 262 W HA -0.049 4.611 4.660 -0.000 0.000 0.279 262 W C 1.633 178.211 176.519 0.097 0.000 1.225 262 W CA 0.448 57.651 57.345 -0.236 0.000 1.233 262 W CB -0.466 28.984 29.460 -0.017 0.000 1.122 262 W HN 0.022 nan 8.180 nan 0.000 0.561 263 L N 0.380 121.761 121.223 0.263 0.000 2.700 263 L HA 0.378 4.718 4.340 -0.000 0.000 0.234 263 L C 1.547 178.458 176.870 0.068 0.000 1.156 263 L CA 0.183 55.141 54.840 0.195 0.000 0.946 263 L CB -0.643 41.528 42.059 0.188 0.000 1.216 263 L HN 0.059 nan 8.230 nan 0.000 0.493 264 G N 1.182 109.999 108.800 0.028 0.000 2.393 264 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.299 264 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.299 264 G C 0.538 175.453 174.900 0.026 0.000 0.990 264 G CA 0.746 45.852 45.100 0.009 0.000 1.118 264 G HN 0.670 nan 8.290 nan 0.000 0.513 265 E N -1.198 119.026 120.200 0.040 0.000 2.562 265 E HA 0.173 4.522 4.350 -0.000 0.000 0.214 265 E C 0.825 177.451 176.600 0.045 0.000 0.979 265 E CA 0.570 56.997 56.400 0.044 0.000 1.002 265 E CB 0.381 30.114 29.700 0.055 0.000 1.048 265 E HN 0.901 nan 8.360 nan 0.000 0.488 266 Q N 0.688 120.519 119.800 0.051 0.000 2.527 266 Q HA 0.485 4.824 4.340 -0.000 0.000 0.280 266 Q C -1.282 174.760 176.000 0.071 0.000 0.977 266 Q CA -1.160 54.672 55.803 0.048 0.000 0.837 266 Q CB 1.335 30.099 28.738 0.043 0.000 1.454 266 Q HN 0.057 nan 8.270 nan 0.000 0.387 267 L N -0.198 121.054 121.223 0.049 0.000 2.331 267 L HA 0.933 5.273 4.340 -0.000 0.000 0.268 267 L C -1.185 175.675 176.870 -0.016 0.000 1.015 267 L CA -0.906 53.977 54.840 0.072 0.000 0.807 267 L CB 1.920 44.015 42.059 0.061 0.000 1.293 267 L HN 0.618 nan 8.230 nan 0.000 0.451 268 V N 0.416 120.301 119.914 -0.047 0.000 2.732 268 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 268 V C -0.876 174.945 176.094 -0.456 0.000 1.053 268 V CA -0.171 61.884 62.300 -0.409 0.000 0.957 268 V CB 1.704 33.137 31.823 -0.649 0.000 1.018 268 V HN 1.041 nan 8.190 nan 0.000 0.452 269 c N 4.800 122.896 118.600 -0.840 0.000 2.871 269 c HA 0.595 5.165 4.570 -0.000 0.000 0.378 269 c C -0.958 172.742 174.090 -0.649 0.000 1.052 269 c CA -1.263 54.770 56.329 -0.493 0.000 1.250 269 c CB 0.582 42.941 42.510 -0.251 0.000 1.689 269 c HN 0.922 nan 8.230 nan 0.000 0.506 270 W N 0.749 122.078 121.300 0.048 0.000 3.060 270 W HA 0.458 5.118 4.660 -0.000 0.000 0.346 270 W C -0.522 176.012 176.519 0.024 0.000 1.194 270 W CA -0.701 56.658 57.345 0.024 0.000 1.105 270 W CB 0.668 30.131 29.460 0.005 0.000 1.487 270 W HN 0.581 nan 8.180 nan 0.000 0.592 271 Q N 0.761 120.728 119.800 0.279 0.000 2.443 271 Q HA 0.493 4.833 4.340 -0.000 0.000 0.232 271 Q C 0.122 176.203 176.000 0.134 0.000 1.026 271 Q CA -0.221 55.673 55.803 0.152 0.000 0.924 271 Q CB 0.695 29.493 28.738 0.099 0.000 1.256 271 Q HN 0.384 nan 8.270 nan 0.000 0.519 272 A N 0.197 123.070 122.820 0.089 0.000 2.252 272 A HA 0.623 4.943 4.320 -0.000 0.000 0.305 272 A C 1.063 178.674 177.584 0.046 0.000 1.097 272 A CA 0.181 52.260 52.037 0.070 0.000 0.849 272 A CB 0.142 19.177 19.000 0.059 0.000 1.142 272 A HN 0.960 nan 8.150 nan 0.000 0.499 273 G N -0.589 108.235 108.800 0.040 0.000 2.353 273 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.258 273 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.258 273 G C 0.796 175.699 174.900 0.005 0.000 1.013 273 G CA 1.831 46.948 45.100 0.028 0.000 0.622 273 G HN 2.322 nan 8.290 nan 0.000 0.535 274 T N -0.376 114.171 114.554 -0.011 0.000 3.483 274 T HA 0.536 4.886 4.350 -0.000 0.000 0.258 274 T C 0.246 174.833 174.700 -0.189 0.000 1.013 274 T CA 0.794 62.855 62.100 -0.065 0.000 1.078 274 T CB 0.058 68.918 68.868 -0.013 0.000 1.111 274 T HN 0.702 nan 8.240 nan 0.000 0.538 275 T N 3.142 117.536 114.554 -0.267 0.000 2.794 275 T HA 0.492 4.841 4.350 -0.000 0.000 0.296 275 T C -2.590 171.705 174.700 -0.676 0.000 0.949 275 T CA -1.192 60.533 62.100 -0.626 0.000 1.101 275 T CB 0.952 69.316 68.868 -0.839 0.000 0.905 275 T HN 0.197 nan 8.240 nan 0.000 0.516 276 P HA 0.327 nan 4.420 nan 0.000 0.207 276 P C -0.236 176.957 177.300 -0.179 0.000 1.873 276 P CA -0.707 62.118 63.100 -0.458 0.000 1.100 276 P CB -0.029 31.360 31.700 -0.518 0.000 1.831 277 W N 1.691 122.992 121.300 0.001 0.000 2.409 277 W HA -0.195 4.465 4.660 -0.000 0.000 0.299 277 W C 2.190 178.794 176.519 0.141 0.000 1.203 277 W CA 0.955 58.378 57.345 0.130 0.000 1.298 277 W CB -0.698 28.770 29.460 0.014 0.000 1.127 277 W HN 0.254 nan 8.180 nan 0.000 0.528 278 N N 2.129 120.940 118.700 0.185 0.000 2.061 278 N HA -0.284 4.456 4.740 -0.000 0.000 0.193 278 N C 1.439 176.944 175.510 -0.008 0.000 1.030 278 N CA 2.363 55.429 53.050 0.027 0.000 0.856 278 N CB -1.399 37.010 38.487 -0.131 0.000 1.023 278 N HN 0.343 nan 8.380 nan 0.000 0.424 279 I N -3.763 116.719 120.570 -0.146 0.000 3.164 279 I HA 0.116 4.286 4.170 -0.000 0.000 0.278 279 I C -0.564 175.334 176.117 -0.366 0.000 1.320 279 I CA 0.389 61.514 61.300 -0.292 0.000 1.422 279 I CB -0.663 37.072 38.000 -0.441 0.000 1.066 279 I HN -0.075 nan 8.210 nan 0.000 0.503 280 F N 2.989 123.044 119.950 0.176 0.000 2.443 280 F HA 0.623 5.150 4.527 -0.000 0.000 0.335 280 F C -2.145 173.808 175.800 0.254 0.000 1.104 280 F CA -2.985 55.183 58.000 0.280 0.000 1.013 280 F CB 0.659 39.848 39.000 0.315 0.000 1.136 280 F HN -0.157 nan 8.300 nan 0.000 0.470 281 P HA 0.238 nan 4.420 nan 0.000 0.281 281 P C -0.591 176.928 177.300 0.364 0.000 1.249 281 P CA -0.423 62.870 63.100 0.323 0.000 0.810 281 P CB 1.518 33.368 31.700 0.250 0.000 1.008 282 V N 0.974 121.029 119.914 0.235 0.000 2.999 282 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 282 V C 0.162 176.358 176.094 0.169 0.000 1.084 282 V CA 0.012 62.433 62.300 0.202 0.000 1.155 282 V CB -0.418 31.474 31.823 0.116 0.000 0.975 282 V HN 0.292 nan 8.190 nan 0.000 0.490 283 I N 2.751 123.407 120.570 0.143 0.000 2.530 283 I HA 0.544 4.713 4.170 -0.000 0.000 0.297 283 I C 0.007 176.131 176.117 0.011 0.000 1.011 283 I CA -0.302 61.025 61.300 0.046 0.000 1.107 283 I CB 2.035 40.025 38.000 -0.017 0.000 1.285 283 I HN 0.724 nan 8.210 nan 0.000 0.436 284 S N 6.140 121.821 115.700 -0.031 0.000 2.594 284 S HA 0.632 5.102 4.470 -0.000 0.000 0.296 284 S C -0.648 173.887 174.600 -0.108 0.000 1.124 284 S CA -0.592 57.558 58.200 -0.083 0.000 1.011 284 S CB 1.533 64.694 63.200 -0.064 0.000 1.016 284 S HN 0.330 nan 8.310 nan 0.000 0.485 285 L N 3.499 124.599 121.223 -0.205 0.000 2.322 285 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 285 L C -1.285 175.395 176.870 -0.317 0.000 1.014 285 L CA -0.891 53.808 54.840 -0.235 0.000 0.815 285 L CB 0.839 42.728 42.059 -0.284 0.000 1.247 285 L HN 0.570 nan 8.230 nan 0.000 0.421 286 Y N 3.360 123.385 120.300 -0.458 0.000 2.323 286 Y HA 0.607 5.157 4.550 -0.000 0.000 0.331 286 Y C 0.093 175.690 175.900 -0.504 0.000 1.092 286 Y CA -0.522 57.277 58.100 -0.502 0.000 1.150 286 Y CB 1.263 39.473 38.460 -0.417 0.000 1.200 286 Y HN 0.351 nan 8.280 nan 0.000 0.472 287 L N 3.092 123.981 121.223 -0.557 0.000 2.301 287 L HA 0.527 4.867 4.340 -0.000 0.000 0.264 287 L C -0.162 176.526 176.870 -0.303 0.000 1.016 287 L CA -1.206 53.351 54.840 -0.471 0.000 0.821 287 L CB 1.904 43.526 42.059 -0.729 0.000 1.346 287 L HN 0.584 nan 8.230 nan 0.000 0.429 288 M N 0.910 120.467 119.600 -0.072 0.000 2.248 288 M HA 0.283 4.763 4.480 -0.000 0.000 0.345 288 M C 0.353 176.787 176.300 0.223 0.000 1.243 288 M CA 0.289 55.633 55.300 0.074 0.000 1.090 288 M CB 0.721 33.378 32.600 0.095 0.000 1.683 288 M HN 0.707 nan 8.290 nan 0.000 0.450 289 G N 3.053 112.023 108.800 0.284 0.000 2.535 289 G HA2 0.259 4.219 3.960 -0.000 0.000 0.303 289 G HA3 0.259 4.219 3.960 -0.000 0.000 0.303 289 G C -0.024 175.039 174.900 0.272 0.000 1.237 289 G CA -0.479 44.868 45.100 0.413 0.000 0.986 289 G HN 0.891 nan 8.290 nan 0.000 0.494 290 E N -1.519 118.824 120.200 0.238 0.000 2.418 290 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 290 E C 0.281 176.946 176.600 0.108 0.000 1.026 290 E CA 0.272 56.757 56.400 0.142 0.000 0.862 290 E CB 0.293 30.045 29.700 0.087 0.000 0.799 290 E HN 0.047 nan 8.360 nan 0.000 0.518 291 V N 1.286 121.277 119.914 0.128 0.000 2.715 291 V HA 0.110 4.230 4.120 -0.000 0.000 0.310 291 V C 0.259 176.414 176.094 0.101 0.000 1.054 291 V CA -0.790 61.569 62.300 0.099 0.000 0.928 291 V CB 2.035 33.918 31.823 0.100 0.000 1.007 291 V HN -0.008 nan 8.190 nan 0.000 0.437 292 T N 4.095 118.694 114.554 0.075 0.000 2.905 292 T HA 0.079 4.428 4.350 -0.000 0.000 0.299 292 T C 0.580 175.325 174.700 0.075 0.000 1.024 292 T CA 0.495 62.636 62.100 0.068 0.000 1.151 292 T CB 0.148 69.046 68.868 0.051 0.000 0.987 292 T HN 0.779 nan 8.240 nan 0.000 0.535 293 Q N -0.138 119.707 119.800 0.075 0.000 2.374 293 Q HA -0.151 4.189 4.340 -0.000 0.000 0.218 293 Q C -0.021 176.040 176.000 0.102 0.000 0.691 293 Q CA 1.218 57.066 55.803 0.075 0.000 1.340 293 Q CB -1.201 27.573 28.738 0.060 0.000 1.498 293 Q HN 0.833 nan 8.270 nan 0.000 0.739 294 Q N 0.539 120.416 119.800 0.128 0.000 2.340 294 Q HA 0.646 4.986 4.340 -0.000 0.000 0.268 294 Q C -0.580 175.549 176.000 0.214 0.000 1.031 294 Q CA 0.313 56.220 55.803 0.174 0.000 0.804 294 Q CB 1.771 30.621 28.738 0.187 0.000 1.286 294 Q HN 0.211 nan 8.270 nan 0.000 0.448 295 S N 2.815 118.661 115.700 0.243 0.000 2.810 295 S HA 0.903 5.373 4.470 -0.000 0.000 0.315 295 S C -0.564 174.212 174.600 0.295 0.000 1.138 295 S CA -0.646 57.694 58.200 0.234 0.000 0.889 295 S CB 1.258 64.551 63.200 0.156 0.000 1.236 295 S HN 0.568 nan 8.310 nan 0.000 0.548 296 F N -1.387 118.560 119.950 -0.005 0.000 2.626 296 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 296 F C -0.783 174.778 175.800 -0.398 0.000 1.088 296 F CA -1.346 56.509 58.000 -0.241 0.000 0.949 296 F CB 1.432 40.155 39.000 -0.461 0.000 1.322 296 F HN 0.893 nan 8.300 nan 0.000 0.461 297 R N 2.859 123.039 120.500 -0.533 0.000 2.637 297 R HA 0.820 5.159 4.340 -0.000 0.000 0.291 297 R C -1.151 174.848 176.300 -0.501 0.000 0.963 297 R CA -0.875 54.721 56.100 -0.840 0.000 0.901 297 R CB 2.239 31.696 30.300 -1.405 0.000 1.160 297 R HN 0.977 nan 8.270 nan 0.000 0.457 298 I N -0.708 119.532 120.570 -0.550 0.000 2.498 298 I HA 0.585 4.755 4.170 -0.000 0.000 0.301 298 I C -0.975 175.042 176.117 -0.167 0.000 0.984 298 I CA -0.668 60.393 61.300 -0.399 0.000 1.204 298 I CB 2.448 39.924 38.000 -0.874 0.000 1.362 298 I HN 0.561 nan 8.210 nan 0.000 0.471 299 T N 7.003 121.622 114.554 0.109 0.000 2.937 299 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 299 T C -0.343 174.438 174.700 0.135 0.000 0.991 299 T CA -0.471 61.677 62.100 0.080 0.000 0.990 299 T CB 1.338 70.214 68.868 0.014 0.000 0.991 299 T HN 0.653 nan 8.240 nan 0.000 0.440 300 I N 1.513 122.143 120.570 0.100 0.000 2.910 300 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 300 I C -1.091 175.072 176.117 0.077 0.000 1.043 300 I CA -1.311 60.015 61.300 0.043 0.000 1.053 300 I CB 1.535 39.597 38.000 0.102 0.000 1.242 300 I HN 0.447 nan 8.210 nan 0.000 0.452 301 L N 1.706 122.924 121.223 -0.008 0.000 2.299 301 L HA 0.587 4.926 4.340 -0.000 0.000 0.268 301 L C -1.780 174.940 176.870 -0.250 0.000 1.012 301 L CA -1.678 53.130 54.840 -0.053 0.000 0.816 301 L CB 1.328 43.288 42.059 -0.166 0.000 1.355 301 L HN 0.419 nan 8.230 nan 0.000 0.457 302 P HA -0.045 nan 4.420 nan 0.000 0.224 302 P C 1.064 177.939 177.300 -0.708 0.000 1.157 302 P CA 0.814 63.231 63.100 -1.138 0.000 0.799 302 P CB 0.421 31.762 31.700 -0.599 0.000 0.809 303 Q N 0.429 119.675 119.800 -0.924 0.000 2.182 303 Q HA -0.234 4.105 4.340 -0.000 0.000 0.213 303 Q C 2.224 178.022 176.000 -0.337 0.000 1.000 303 Q CA 2.360 57.614 55.803 -0.915 0.000 0.889 303 Q CB -0.775 27.496 28.738 -0.778 0.000 0.932 303 Q HN 0.379 nan 8.270 nan 0.000 0.415 304 Q N -2.018 117.624 119.800 -0.264 0.000 2.402 304 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 304 Q C 1.167 177.166 176.000 -0.002 0.000 0.919 304 Q CA 0.732 56.481 55.803 -0.090 0.000 0.923 304 Q CB 0.338 29.038 28.738 -0.062 0.000 1.048 304 Q HN 0.699 nan 8.270 nan 0.000 0.515 305 Y N -2.467 117.800 120.300 -0.055 0.000 2.481 305 Y HA 0.345 4.895 4.550 -0.000 0.000 0.258 305 Y C 0.318 176.169 175.900 -0.081 0.000 1.103 305 Y CA -0.354 57.679 58.100 -0.111 0.000 1.287 305 Y CB 0.439 38.781 38.460 -0.197 0.000 1.108 305 Y HN -0.175 nan 8.280 nan 0.000 0.529 306 L N 3.720 124.866 121.223 -0.129 0.000 2.272 306 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 306 L C -0.467 176.562 176.870 0.265 0.000 1.045 306 L CA -0.028 54.833 54.840 0.035 0.000 0.842 306 L CB 0.992 42.920 42.059 -0.219 0.000 1.224 306 L HN 0.276 nan 8.230 nan 0.000 0.430 307 R N 4.623 125.329 120.500 0.342 0.000 2.409 307 R HA 0.384 4.724 4.340 -0.000 0.000 0.313 307 R C -2.427 174.070 176.300 0.329 0.000 0.953 307 R CA -1.817 54.473 56.100 0.317 0.000 0.849 307 R CB 2.176 32.572 30.300 0.161 0.000 1.171 307 R HN 0.246 nan 8.270 nan 0.000 0.458 308 P HA -0.175 nan 4.420 nan 0.000 0.257 308 P C -0.568 176.707 177.300 -0.041 0.000 1.153 308 P CA 0.366 63.390 63.100 -0.126 0.000 0.762 308 P CB 0.409 32.042 31.700 -0.111 0.000 0.743 309 V N 2.443 122.321 119.914 -0.060 0.000 2.630 309 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 309 V C 0.317 176.380 176.094 -0.051 0.000 1.046 309 V CA -1.106 61.181 62.300 -0.022 0.000 0.934 309 V CB 1.622 33.456 31.823 0.019 0.000 1.003 309 V HN 0.336 nan 8.190 nan 0.000 0.451 310 E N 4.969 125.150 120.200 -0.031 0.000 2.188 310 E HA 0.011 4.361 4.350 -0.000 0.000 0.243 310 E C 0.174 176.757 176.600 -0.028 0.000 1.269 310 E CA 0.431 56.814 56.400 -0.028 0.000 0.979 310 E CB -1.157 28.532 29.700 -0.019 0.000 1.076 310 E HN 0.832 nan 8.360 nan 0.000 0.452 311 D N 1.969 122.345 120.400 -0.040 0.000 2.053 311 D HA -0.224 4.416 4.640 -0.000 0.000 0.051 311 D C 0.878 177.165 176.300 -0.022 0.000 0.856 311 D CA 0.698 54.678 54.000 -0.033 0.000 0.194 311 D CB 0.374 41.165 40.800 -0.016 0.000 0.704 311 D HN 0.249 nan 8.370 nan 0.000 0.189 312 V N 1.013 120.914 119.914 -0.020 0.000 2.323 312 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 312 V C 1.546 177.634 176.094 -0.010 0.000 1.041 312 V CA 2.549 64.840 62.300 -0.016 0.000 1.025 312 V CB -0.347 31.466 31.823 -0.016 0.000 0.656 312 V HN 0.833 nan 8.190 nan 0.000 0.451 313 A N -0.684 122.132 122.820 -0.007 0.000 3.292 313 A HA 0.414 4.734 4.320 -0.000 0.000 0.231 313 A C 0.507 178.092 177.584 0.000 0.000 0.952 313 A CA 0.211 52.246 52.037 -0.003 0.000 1.044 313 A CB -0.449 18.549 19.000 -0.003 0.000 1.236 313 A HN 0.449 nan 8.150 nan 0.000 0.525 314 T N 0.578 115.133 114.554 0.002 0.000 2.674 314 T HA -0.159 4.191 4.350 -0.000 0.000 0.467 314 T C 0.838 175.541 174.700 0.005 0.000 0.780 314 T CA 1.075 63.180 62.100 0.008 0.000 3.122 314 T CB -1.906 66.974 68.868 0.019 0.000 1.283 314 T HN 1.556 nan 8.240 nan 0.000 0.386 315 S N 1.085 116.787 115.700 0.003 0.000 3.831 315 S HA 0.564 5.034 4.470 -0.000 0.000 0.222 315 S C 0.089 174.694 174.600 0.008 0.000 1.036 315 S CA -0.916 57.286 58.200 0.004 0.000 1.519 315 S CB 0.881 64.083 63.200 0.003 0.000 1.039 315 S HN 0.449 nan 8.310 nan 0.000 0.690 316 Q N 0.411 120.219 119.800 0.014 0.000 2.182 316 Q HA 0.479 4.819 4.340 -0.000 0.000 0.305 316 Q C -0.735 175.289 176.000 0.039 0.000 0.880 316 Q CA -0.124 55.694 55.803 0.025 0.000 1.131 316 Q CB 0.585 29.337 28.738 0.024 0.000 1.237 316 Q HN 0.472 nan 8.270 nan 0.000 0.447 317 D N 0.707 121.125 120.400 0.031 0.000 2.367 317 D HA -0.003 4.637 4.640 -0.000 0.000 0.207 317 D C -0.622 175.717 176.300 0.065 0.000 1.034 317 D CA 0.292 54.316 54.000 0.041 0.000 0.861 317 D CB 0.399 41.206 40.800 0.012 0.000 0.943 317 D HN 0.146 nan 8.370 nan 0.000 0.515 318 D N -0.089 120.335 120.400 0.040 0.000 4.323 318 D HA -0.207 4.433 4.640 -0.000 0.000 0.228 318 D C -0.767 175.558 176.300 0.043 0.000 1.011 318 D CA 0.554 54.566 54.000 0.020 0.000 1.233 318 D CB -0.653 40.287 40.800 0.233 0.000 0.738 318 D HN 0.100 nan 8.370 nan 0.000 0.375 319 c N 3.765 122.261 118.600 -0.173 0.000 2.446 319 c HA 0.571 5.141 4.570 -0.000 0.000 0.329 319 c C -0.643 173.405 174.090 -0.071 0.000 1.166 319 c CA -0.784 55.527 56.329 -0.030 0.000 1.341 319 c CB 0.362 42.846 42.510 -0.044 0.000 1.970 319 c HN 0.402 nan 8.230 nan 0.000 0.452 320 Y N 0.569 120.907 120.300 0.064 0.000 2.570 320 Y HA 0.599 5.149 4.550 -0.000 0.000 0.345 320 Y C 0.087 176.062 175.900 0.125 0.000 1.014 320 Y CA -1.514 56.653 58.100 0.112 0.000 1.063 320 Y CB 0.886 39.448 38.460 0.170 0.000 1.272 320 Y HN 0.406 nan 8.280 nan 0.000 0.477 321 K N 1.244 121.820 120.400 0.293 0.000 2.172 321 K HA 0.315 4.635 4.320 -0.000 0.000 0.276 321 K C -1.090 175.640 176.600 0.217 0.000 1.013 321 K CA -0.729 55.680 56.287 0.203 0.000 0.913 321 K CB 0.674 33.243 32.500 0.116 0.000 1.055 321 K HN 0.607 nan 8.250 nan 0.000 0.461 322 F N 2.805 122.711 119.950 -0.073 0.000 2.557 322 F HA 0.051 4.578 4.527 -0.000 0.000 0.384 322 F C 0.657 176.453 175.800 -0.008 0.000 1.057 322 F CA -0.072 57.847 58.000 -0.135 0.000 1.169 322 F CB 0.457 39.093 39.000 -0.607 0.000 1.070 322 F HN 0.624 nan 8.300 nan 0.000 0.554 323 A N 7.662 130.331 122.820 -0.251 0.000 2.411 323 A HA 0.339 4.659 4.320 -0.000 0.000 0.251 323 A C 0.325 177.749 177.584 -0.267 0.000 1.317 323 A CA -0.108 51.832 52.037 -0.161 0.000 0.904 323 A CB -1.077 17.899 19.000 -0.040 0.000 0.993 323 A HN 0.605 nan 8.150 nan 0.000 0.504 324 I N 0.229 120.510 120.570 -0.482 0.000 2.530 324 I HA 0.540 4.710 4.170 -0.000 0.000 0.297 324 I C 0.282 176.400 176.117 0.002 0.000 1.011 324 I CA -0.433 60.740 61.300 -0.212 0.000 1.107 324 I CB 2.259 40.098 38.000 -0.268 0.000 1.285 324 I HN 0.282 nan 8.210 nan 0.000 0.436 325 S N 4.185 119.817 115.700 -0.113 0.000 2.724 325 S HA 0.502 4.972 4.470 -0.000 0.000 0.278 325 S C -1.270 173.025 174.600 -0.507 0.000 1.190 325 S CA -0.925 57.018 58.200 -0.429 0.000 0.860 325 S CB 1.831 64.895 63.200 -0.227 0.000 1.206 325 S HN 0.614 nan 8.310 nan 0.000 0.507 326 Q N 0.155 119.638 119.800 -0.528 0.000 2.195 326 Q HA 0.792 5.132 4.340 -0.000 0.000 0.250 326 Q C -0.750 175.160 176.000 -0.151 0.000 0.988 326 Q CA -0.623 54.963 55.803 -0.360 0.000 0.911 326 Q CB 1.740 30.277 28.738 -0.334 0.000 1.258 326 Q HN 0.843 nan 8.270 nan 0.000 0.475 327 S N -1.076 114.579 115.700 -0.074 0.000 2.567 327 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 327 S C -1.039 173.532 174.600 -0.048 0.000 1.152 327 S CA -0.384 57.783 58.200 -0.055 0.000 0.835 327 S CB 1.060 64.232 63.200 -0.048 0.000 1.115 327 S HN 0.564 nan 8.310 nan 0.000 0.459 328 S N 0.554 116.214 115.700 -0.067 0.000 2.780 328 S HA 0.160 4.629 4.470 -0.000 0.000 0.248 328 S C 1.000 175.513 174.600 -0.145 0.000 1.036 328 S CA 0.362 58.505 58.200 -0.095 0.000 1.061 328 S CB 0.112 63.272 63.200 -0.066 0.000 1.037 328 S HN 1.004 nan 8.310 nan 0.000 0.584 329 T N -1.307 113.173 114.554 -0.123 0.000 3.040 329 T HA 0.586 4.936 4.350 -0.000 0.000 0.250 329 T C 1.111 175.699 174.700 -0.186 0.000 1.058 329 T CA 0.372 62.387 62.100 -0.142 0.000 0.988 329 T CB 0.245 69.056 68.868 -0.093 0.000 0.993 329 T HN 1.020 nan 8.240 nan 0.000 0.519 330 G N 0.857 109.560 108.800 -0.161 0.000 2.396 330 G HA2 0.056 4.016 3.960 -0.000 0.000 0.254 330 G HA3 0.056 4.016 3.960 -0.000 0.000 0.254 330 G C -0.663 174.209 174.900 -0.047 0.000 1.248 330 G CA -0.583 44.445 45.100 -0.120 0.000 1.033 330 G HN 0.392 nan 8.290 nan 0.000 0.502 331 T N 0.390 114.940 114.554 -0.006 0.000 2.856 331 T HA 0.537 4.886 4.350 -0.000 0.000 0.292 331 T C 0.151 174.848 174.700 -0.004 0.000 0.980 331 T CA -0.012 62.100 62.100 0.020 0.000 1.091 331 T CB 1.465 70.367 68.868 0.057 0.000 0.936 331 T HN 1.164 nan 8.240 nan 0.000 0.503 332 V N 4.688 124.604 119.914 0.003 0.000 2.376 332 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 332 V C -0.128 175.988 176.094 0.037 0.000 1.015 332 V CA -0.747 61.557 62.300 0.007 0.000 0.834 332 V CB 1.243 33.062 31.823 -0.006 0.000 1.001 332 V HN 0.904 nan 8.190 nan 0.000 0.428 333 M N 4.505 124.143 119.600 0.064 0.000 2.261 333 M HA 0.464 4.944 4.480 -0.000 0.000 0.349 333 M C 0.916 177.285 176.300 0.116 0.000 1.305 333 M CA 0.216 55.571 55.300 0.091 0.000 1.240 333 M CB 0.700 33.367 32.600 0.113 0.000 1.394 333 M HN 0.827 nan 8.290 nan 0.000 0.438 334 G N 0.826 109.684 108.800 0.097 0.000 2.695 334 G HA2 0.574 4.534 3.960 -0.000 0.000 0.213 334 G HA3 0.574 4.534 3.960 -0.000 0.000 0.213 334 G C 0.806 175.776 174.900 0.117 0.000 1.406 334 G CA 0.014 45.174 45.100 0.100 0.000 1.049 334 G HN 0.657 nan 8.290 nan 0.000 0.573 335 A N -0.997 121.893 122.820 0.117 0.000 1.969 335 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 335 A C 2.619 180.273 177.584 0.117 0.000 1.169 335 A CA 2.773 54.889 52.037 0.133 0.000 0.635 335 A CB -1.039 18.070 19.000 0.182 0.000 0.810 335 A HN 1.291 nan 8.150 nan 0.000 0.445 336 V N -1.334 118.641 119.914 0.101 0.000 2.282 336 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 336 V C 2.156 178.318 176.094 0.112 0.000 1.057 336 V CA 2.048 64.403 62.300 0.091 0.000 1.032 336 V CB -1.021 30.851 31.823 0.081 0.000 0.645 336 V HN 0.404 nan 8.190 nan 0.000 0.447 337 I N -0.202 120.459 120.570 0.152 0.000 2.163 337 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 337 I C 2.760 179.082 176.117 0.343 0.000 1.081 337 I CA 2.249 63.702 61.300 0.254 0.000 1.353 337 I CB -0.969 37.165 38.000 0.223 0.000 1.054 337 I HN 0.345 nan 8.210 nan 0.000 0.407 338 M N -0.109 119.641 119.600 0.250 0.000 2.229 338 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 338 M C 1.887 178.277 176.300 0.150 0.000 1.063 338 M CA 1.495 56.936 55.300 0.235 0.000 1.114 338 M CB -0.396 32.284 32.600 0.134 0.000 1.387 338 M HN 0.185 nan 8.290 nan 0.000 0.420 339 E N -0.059 120.187 120.200 0.076 0.000 2.418 339 E HA -0.066 4.283 4.350 -0.000 0.000 0.197 339 E C 1.984 178.542 176.600 -0.071 0.000 1.026 339 E CA 0.604 57.018 56.400 0.023 0.000 0.862 339 E CB -0.159 29.573 29.700 0.052 0.000 0.799 339 E HN 0.601 nan 8.360 nan 0.000 0.518 340 G N 0.219 108.882 108.800 -0.228 0.000 2.471 340 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 340 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 340 G C 0.249 174.582 174.900 -0.945 0.000 1.125 340 G CA 0.417 45.044 45.100 -0.788 0.000 0.775 340 G HN 0.050 nan 8.290 nan 0.000 0.548 341 F N -3.161 116.865 119.950 0.127 0.000 2.626 341 F HA 0.471 4.998 4.527 -0.000 0.000 0.311 341 F C -0.933 174.961 175.800 0.157 0.000 1.088 341 F CA -1.678 56.420 58.000 0.162 0.000 0.949 341 F CB 1.409 40.543 39.000 0.224 0.000 1.322 341 F HN -0.117 nan 8.300 nan 0.000 0.461 342 Y N 2.087 122.493 120.300 0.176 0.000 2.316 342 Y HA 0.645 5.194 4.550 -0.000 0.000 0.331 342 Y C -0.883 174.914 175.900 -0.171 0.000 1.083 342 Y CA -1.268 56.837 58.100 0.009 0.000 1.206 342 Y CB 0.858 39.323 38.460 0.009 0.000 1.195 342 Y HN 0.288 nan 8.280 nan 0.000 0.497 343 V N 7.045 126.656 119.914 -0.504 0.000 2.487 343 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 343 V C -0.887 174.662 176.094 -0.907 0.000 1.028 343 V CA -1.018 60.790 62.300 -0.820 0.000 0.860 343 V CB 1.602 32.973 31.823 -0.753 0.000 0.991 343 V HN 0.533 nan 8.190 nan 0.000 0.427 344 V N 5.335 124.637 119.914 -1.020 0.000 2.378 344 V HA 0.462 4.582 4.120 -0.000 0.000 0.288 344 V C -0.686 174.935 176.094 -0.788 0.000 1.016 344 V CA -0.350 61.489 62.300 -0.769 0.000 0.840 344 V CB 1.383 32.846 31.823 -0.600 0.000 0.994 344 V HN 0.723 nan 8.190 nan 0.000 0.431 345 F N 3.173 122.624 119.950 -0.832 0.000 2.351 345 F HA 0.321 4.848 4.527 -0.000 0.000 0.362 345 F C 0.669 176.120 175.800 -0.582 0.000 1.131 345 F CA -0.397 57.052 58.000 -0.918 0.000 1.187 345 F CB 0.698 38.648 39.000 -1.750 0.000 1.434 345 F HN 0.425 nan 8.300 nan 0.000 0.553 346 D N 3.466 123.756 120.400 -0.182 0.000 2.500 346 D HA 0.154 4.794 4.640 -0.000 0.000 0.219 346 D C 1.160 177.477 176.300 0.027 0.000 1.137 346 D CA -0.063 53.895 54.000 -0.069 0.000 0.946 346 D CB 0.400 41.164 40.800 -0.061 0.000 1.022 346 D HN 0.466 nan 8.370 nan 0.000 0.518 347 R N 1.719 122.272 120.500 0.088 0.000 2.119 347 R HA 0.063 4.403 4.340 -0.000 0.000 0.222 347 R C 2.085 178.491 176.300 0.177 0.000 1.088 347 R CA 1.029 57.262 56.100 0.222 0.000 0.984 347 R CB 0.108 30.589 30.300 0.301 0.000 0.884 347 R HN 0.348 nan 8.270 nan 0.000 0.447 348 A N 1.223 124.116 122.820 0.121 0.000 1.933 348 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 348 A C 1.699 179.307 177.584 0.041 0.000 1.175 348 A CA 1.183 53.270 52.037 0.083 0.000 0.628 348 A CB -0.097 18.941 19.000 0.063 0.000 0.814 348 A HN 0.077 nan 8.150 nan 0.000 0.444 349 R N -1.278 119.228 120.500 0.009 0.000 2.334 349 R HA 0.130 4.469 4.340 -0.000 0.000 0.216 349 R C 0.145 176.444 176.300 -0.002 0.000 0.905 349 R CA 0.544 56.624 56.100 -0.033 0.000 1.064 349 R CB -0.412 29.815 30.300 -0.122 0.000 1.046 349 R HN 0.614 nan 8.270 nan 0.000 0.508 350 K N 1.691 122.125 120.400 0.056 0.000 3.150 350 K HA -0.219 4.100 4.320 -0.000 0.000 0.267 350 K C -0.812 175.845 176.600 0.096 0.000 1.028 350 K CA 0.847 57.190 56.287 0.094 0.000 0.753 350 K CB -0.692 31.845 32.500 0.063 0.000 1.288 350 K HN 0.469 nan 8.250 nan 0.000 0.473 351 R N -0.224 120.325 120.500 0.083 0.000 2.734 351 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 351 R C -0.982 175.353 176.300 0.058 0.000 1.021 351 R CA -1.144 55.011 56.100 0.093 0.000 0.893 351 R CB 1.130 31.462 30.300 0.053 0.000 1.244 351 R HN 0.082 nan 8.270 nan 0.000 0.464 352 I N 0.999 121.605 120.570 0.060 0.000 2.436 352 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 352 I C 0.031 176.067 176.117 -0.135 0.000 1.010 352 I CA -0.835 60.349 61.300 -0.193 0.000 1.098 352 I CB 2.280 40.097 38.000 -0.305 0.000 1.266 352 I HN 0.865 nan 8.210 nan 0.000 0.434 353 G N 5.245 113.761 108.800 -0.472 0.000 2.400 353 G HA2 0.732 4.692 3.960 -0.000 0.000 0.333 353 G HA3 0.732 4.692 3.960 -0.000 0.000 0.333 353 G C -1.402 173.007 174.900 -0.819 0.000 1.143 353 G CA -0.266 44.346 45.100 -0.813 0.000 0.914 353 G HN 0.334 nan 8.290 nan 0.000 0.480 354 F N 0.492 120.110 119.950 -0.553 0.000 2.529 354 F HA 0.708 5.235 4.527 -0.000 0.000 0.320 354 F C 0.431 176.071 175.800 -0.266 0.000 1.118 354 F CA -0.398 57.382 58.000 -0.367 0.000 0.915 354 F CB 2.686 41.505 39.000 -0.303 0.000 1.161 354 F HN 0.726 nan 8.300 nan 0.000 0.445 355 A N 1.774 124.626 122.820 0.054 0.000 2.532 355 A HA 0.798 5.118 4.320 -0.000 0.000 0.290 355 A C -1.466 176.407 177.584 0.481 0.000 1.143 355 A CA -0.834 51.326 52.037 0.205 0.000 0.728 355 A CB 1.226 20.232 19.000 0.011 0.000 1.317 355 A HN 0.419 nan 8.150 nan 0.000 0.414 356 V N 2.044 122.238 119.914 0.467 0.000 2.479 356 V HA 0.251 4.370 4.120 -0.000 0.000 0.281 356 V C 1.166 177.474 176.094 0.355 0.000 1.031 356 V CA 0.429 62.980 62.300 0.418 0.000 1.038 356 V CB 0.791 32.801 31.823 0.312 0.000 0.981 356 V HN 0.938 nan 8.190 nan 0.000 0.478 357 S N 4.931 120.819 115.700 0.314 0.000 2.533 357 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 357 S C 1.392 176.014 174.600 0.036 0.000 1.304 357 S CA -0.128 58.193 58.200 0.202 0.000 1.063 357 S CB 1.131 64.423 63.200 0.153 0.000 0.881 357 S HN 1.041 nan 8.310 nan 0.000 0.493 358 A N 3.478 126.284 122.820 -0.023 0.000 2.259 358 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 358 A C 1.829 179.321 177.584 -0.154 0.000 1.178 358 A CA 1.097 53.061 52.037 -0.123 0.000 0.734 358 A CB -1.310 17.620 19.000 -0.117 0.000 0.774 358 A HN 1.380 nan 8.150 nan 0.000 0.481 359 c N -1.522 117.007 118.600 -0.119 0.000 3.336 359 c HA 0.344 4.914 4.570 -0.000 0.000 0.291 359 c C 0.952 175.005 174.090 -0.061 0.000 1.363 359 c CA -0.210 56.069 56.329 -0.084 0.000 1.737 359 c CB -1.827 40.664 42.510 -0.032 0.000 2.274 359 c HN 0.693 nan 8.230 nan 0.000 0.663 360 H N 0.674 119.726 119.070 -0.030 0.000 2.771 360 H HA 0.475 5.031 4.556 -0.000 0.000 0.364 360 H C -0.712 174.658 175.328 0.070 0.000 1.133 360 H CA -0.127 55.891 56.048 -0.049 0.000 1.423 360 H CB 0.800 30.458 29.762 -0.173 0.000 1.425 360 H HN 0.143 nan 8.280 nan 0.000 0.606 361 V N 5.161 125.236 119.914 0.269 0.000 2.530 361 V HA 0.101 4.221 4.120 -0.000 0.000 0.282 361 V C 0.688 176.947 176.094 0.274 0.000 1.048 361 V CA 0.216 62.632 62.300 0.194 0.000 0.997 361 V CB 0.380 32.224 31.823 0.036 0.000 0.987 361 V HN 1.039 nan 8.190 nan 0.000 0.477 362 H N 3.475 122.545 119.070 -0.000 0.000 4.938 362 H HA 0.430 4.985 4.556 -0.000 0.000 0.304 362 H C -0.238 175.061 175.328 -0.048 0.000 1.251 362 H CA 0.417 56.445 56.048 -0.034 0.000 0.308 362 H CB 0.734 30.558 29.762 0.103 0.000 1.447 362 H HN 0.585 nan 8.280 nan 0.000 0.529 363 D N -1.012 119.250 120.400 -0.229 0.000 2.029 363 D HA 0.048 4.688 4.640 -0.000 0.000 0.060 363 D C 0.751 176.963 176.300 -0.146 0.000 1.461 363 D CA 1.041 54.944 54.000 -0.162 0.000 0.987 363 D CB 1.154 41.995 40.800 0.068 0.000 2.954 363 D HN 0.636 nan 8.370 nan 0.000 0.197 364 E N -1.715 118.474 120.200 -0.018 0.000 1.187 364 E HA 0.052 4.401 4.350 -0.000 0.000 0.208 364 E C 0.721 177.193 176.600 -0.214 0.000 1.023 364 E CA -0.190 56.132 56.400 -0.130 0.000 0.949 364 E CB -1.068 28.484 29.700 -0.247 0.000 4.811 364 E HN 0.225 nan 8.360 nan 0.000 0.630 365 F N 1.986 121.967 119.950 0.051 0.000 2.147 365 F HA 0.340 4.867 4.527 -0.000 0.000 0.291 365 F C 1.940 177.778 175.800 0.064 0.000 1.093 365 F CA 0.846 58.880 58.000 0.056 0.000 1.263 365 F CB 0.088 39.123 39.000 0.059 0.000 1.036 365 F HN -0.173 nan 8.300 nan 0.000 0.481 366 R N -1.138 119.527 120.500 0.275 0.000 3.173 366 R HA 0.655 4.995 4.340 -0.000 0.000 0.225 366 R C -0.688 175.706 176.300 0.158 0.000 1.587 366 R CA -0.390 55.816 56.100 0.176 0.000 1.033 366 R CB 1.351 31.734 30.300 0.138 0.000 1.804 366 R HN -0.000 nan 8.270 nan 0.000 0.526 367 T N -1.410 113.192 114.554 0.081 0.000 2.800 367 T HA 0.418 4.768 4.350 -0.000 0.000 0.327 367 T C -1.861 172.759 174.700 -0.133 0.000 1.838 367 T CA -0.397 61.708 62.100 0.008 0.000 1.024 367 T CB 0.941 69.829 68.868 0.033 0.000 1.755 367 T HN 0.660 nan 8.240 nan 0.000 0.507 368 A N 1.387 123.959 122.820 -0.414 0.000 2.371 368 A HA 0.880 5.200 4.320 -0.000 0.000 0.257 368 A C 0.424 177.923 177.584 -0.142 0.000 1.089 368 A CA 0.169 51.938 52.037 -0.447 0.000 0.794 368 A CB 0.038 18.428 19.000 -1.016 0.000 1.029 368 A HN 1.720 nan 8.150 nan 0.000 0.488 369 A N 1.121 123.977 122.820 0.061 0.000 2.515 369 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 369 A C -1.163 176.554 177.584 0.222 0.000 1.059 369 A CA -0.438 51.683 52.037 0.140 0.000 0.698 369 A CB 1.551 20.589 19.000 0.063 0.000 1.289 369 A HN 1.212 nan 8.150 nan 0.000 0.404 370 V N 1.746 121.769 119.914 0.182 0.000 2.444 370 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 370 V C -0.506 175.546 176.094 -0.071 0.000 1.022 370 V CA -0.265 62.078 62.300 0.072 0.000 0.850 370 V CB 1.222 33.150 31.823 0.175 0.000 0.992 370 V HN 0.953 nan 8.190 nan 0.000 0.426 371 E N 2.637 122.674 120.200 -0.273 0.000 2.308 371 E HA 0.775 5.125 4.350 -0.000 0.000 0.275 371 E C -0.048 176.135 176.600 -0.694 0.000 0.890 371 E CA -0.531 55.652 56.400 -0.362 0.000 0.754 371 E CB 2.743 32.388 29.700 -0.093 0.000 1.207 371 E HN 0.856 nan 8.360 nan 0.000 0.426 372 G N 1.905 110.048 108.800 -1.094 0.000 2.634 372 G HA2 0.606 4.566 3.960 -0.000 0.000 0.309 372 G HA3 0.606 4.566 3.960 -0.000 0.000 0.309 372 G C -2.856 171.673 174.900 -0.619 0.000 1.299 372 G CA -0.789 43.629 45.100 -1.136 0.000 0.798 372 G HN 0.365 nan 8.290 nan 0.000 0.490 373 P HA 0.742 nan 4.420 nan 0.000 0.285 373 P C -1.528 175.553 177.300 -0.365 0.000 1.269 373 P CA -0.581 62.387 63.100 -0.219 0.000 0.844 373 P CB 1.379 33.165 31.700 0.144 0.000 1.094 374 F N -1.003 118.955 119.950 0.014 0.000 2.579 374 F HA 0.402 4.928 4.527 -0.000 0.000 0.324 374 F C 0.033 175.874 175.800 0.067 0.000 1.058 374 F CA -1.078 56.952 58.000 0.050 0.000 0.944 374 F CB 2.002 41.069 39.000 0.112 0.000 1.245 374 F HN -0.090 nan 8.300 nan 0.000 0.477 375 V N 1.855 121.918 119.914 0.248 0.000 2.364 375 V HA 0.464 4.583 4.120 -0.000 0.000 0.272 375 V C -0.508 175.658 176.094 0.120 0.000 1.036 375 V CA -0.080 62.309 62.300 0.149 0.000 0.880 375 V CB 1.095 32.979 31.823 0.101 0.000 0.991 375 V HN 0.803 nan 8.190 nan 0.000 0.460 376 T N 6.515 121.126 114.554 0.094 0.000 2.952 376 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 376 T C -0.673 174.052 174.700 0.041 0.000 1.064 376 T CA -0.483 61.643 62.100 0.044 0.000 1.008 376 T CB 1.548 70.435 68.868 0.031 0.000 1.078 376 T HN 0.284 nan 8.240 nan 0.000 0.459 377 L N 1.827 123.063 121.223 0.022 0.000 2.322 377 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 377 L C -0.303 176.579 176.870 0.020 0.000 1.012 377 L CA -0.937 53.917 54.840 0.024 0.000 0.815 377 L CB 0.770 42.840 42.059 0.018 0.000 1.295 377 L HN 0.613 nan 8.230 nan 0.000 0.438 378 D N 1.649 122.063 120.400 0.024 0.000 2.872 378 D HA -0.177 4.462 4.640 -0.000 0.000 0.248 378 D C 0.393 176.711 176.300 0.031 0.000 1.104 378 D CA 0.698 54.711 54.000 0.022 0.000 0.784 378 D CB -0.405 40.403 40.800 0.014 0.000 1.036 378 D HN 0.659 nan 8.370 nan 0.000 0.426 379 M N -0.460 119.164 119.600 0.039 0.000 2.557 379 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 379 M C 1.931 178.264 176.300 0.056 0.000 1.168 379 M CA 0.666 55.995 55.300 0.048 0.000 1.194 379 M CB 0.159 32.792 32.600 0.055 0.000 1.311 379 M HN -0.032 nan 8.290 nan 0.000 0.489 380 E N 1.198 121.430 120.200 0.053 0.000 2.409 380 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 380 E C 0.865 177.496 176.600 0.050 0.000 1.024 380 E CA 1.171 57.604 56.400 0.055 0.000 0.861 380 E CB -0.164 29.564 29.700 0.047 0.000 0.788 380 E HN 0.511 nan 8.360 nan 0.000 0.521 381 D N -1.897 118.528 120.400 0.042 0.000 2.328 381 D HA -0.042 4.598 4.640 -0.000 0.000 0.221 381 D C 0.824 177.154 176.300 0.049 0.000 1.072 381 D CA 0.076 54.097 54.000 0.036 0.000 0.850 381 D CB -0.661 40.150 40.800 0.018 0.000 0.922 381 D HN 0.132 nan 8.370 nan 0.000 0.516 382 c N 0.139 118.780 118.600 0.067 0.000 2.481 382 c HA 0.346 4.916 4.570 -0.000 0.000 0.275 382 c C 1.819 175.984 174.090 0.126 0.000 1.419 382 c CA 0.196 56.581 56.329 0.093 0.000 1.773 382 c CB -1.259 41.315 42.510 0.107 0.000 1.862 382 c HN 0.523 nan 8.230 nan 0.000 0.530 383 G N -1.156 107.718 108.800 0.122 0.000 2.661 383 G HA2 0.277 4.236 3.960 -0.000 0.000 0.272 383 G HA3 0.277 4.236 3.960 -0.000 0.000 0.272 383 G C -0.872 174.156 174.900 0.213 0.000 1.296 383 G CA 0.133 45.328 45.100 0.159 0.000 0.998 383 G HN 0.547 nan 8.290 nan 0.000 0.553 384 Y N 0.095 120.453 120.300 0.098 0.000 2.513 384 Y HA 0.518 5.068 4.550 -0.000 0.000 0.340 384 Y C -0.900 175.050 175.900 0.084 0.000 1.055 384 Y CA -1.220 56.950 58.100 0.116 0.000 1.020 384 Y CB 1.628 40.207 38.460 0.198 0.000 1.301 384 Y HN 0.617 nan 8.280 nan 0.000 0.453 385 N N 0.000 118.062 118.700 -1.063 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.592 53.050 -0.763 0.000 0.885 385 N CB 0.000 38.299 38.487 -0.313 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667