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 2vkm_1_D DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI 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 0.000 176.656 176.600 0.094 0.000 1.382 1 E CA 0.000 56.446 56.400 0.077 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 M N 1.915 121.564 119.600 0.082 0.000 2.510 2 M HA 0.229 4.707 4.480 -0.002 0.000 0.256 2 M C 0.522 176.856 176.300 0.057 0.000 1.132 2 M CA 0.203 55.556 55.300 0.088 0.000 1.105 2 M CB 0.960 33.618 32.600 0.097 0.000 1.375 2 M HN -0.096 nan 8.290 nan 0.000 0.477 3 V N 2.823 122.758 119.914 0.036 0.000 2.694 3 V HA -0.124 3.995 4.120 -0.002 0.000 0.306 3 V C 0.249 176.335 176.094 -0.014 0.000 1.054 3 V CA 0.875 63.181 62.300 0.010 0.000 1.161 3 V CB 0.206 32.027 31.823 -0.004 0.000 0.916 3 V HN 0.557 nan 8.190 nan 0.000 0.490 4 D N 2.786 123.173 120.400 -0.022 0.000 2.945 4 D HA -0.170 4.469 4.640 -0.002 0.000 0.225 4 D C 0.902 177.160 176.300 -0.069 0.000 1.158 4 D CA 1.227 55.200 54.000 -0.045 0.000 0.805 4 D CB -1.071 39.696 40.800 -0.056 0.000 1.098 4 D HN 0.919 nan 8.370 nan 0.000 0.426 5 N N 0.084 118.760 118.700 -0.040 0.000 2.398 5 N HA -0.026 4.713 4.740 -0.002 0.000 0.188 5 N C 0.477 175.961 175.510 -0.042 0.000 1.122 5 N CA 0.217 53.242 53.050 -0.042 0.000 0.866 5 N CB 0.124 38.643 38.487 0.054 0.000 0.970 5 N HN 0.356 nan 8.380 nan 0.000 0.462 6 L N -0.007 121.180 121.223 -0.061 0.000 2.334 6 L HA 0.549 4.888 4.340 -0.002 0.000 0.270 6 L C 0.505 177.261 176.870 -0.190 0.000 1.018 6 L CA -0.885 53.891 54.840 -0.106 0.000 0.811 6 L CB 1.488 43.524 42.059 -0.038 0.000 1.271 6 L HN -0.055 nan 8.230 nan 0.000 0.443 7 R N 0.061 120.293 120.500 -0.447 0.000 2.855 7 R HA 0.838 5.177 4.340 -0.002 0.000 0.266 7 R C -0.655 175.244 176.300 -0.668 0.000 1.034 7 R CA -0.648 55.129 56.100 -0.539 0.000 0.944 7 R CB 2.272 32.214 30.300 -0.597 0.000 1.219 7 R HN 0.855 nan 8.270 nan 0.000 0.474 8 G N 0.770 109.356 108.800 -0.356 0.000 2.353 8 G HA2 0.048 4.006 3.960 -0.002 0.000 0.615 8 G HA3 0.048 4.006 3.960 -0.002 0.000 0.615 8 G C -1.811 172.883 174.900 -0.344 0.000 1.280 8 G CA -0.596 44.342 45.100 -0.270 0.000 1.000 8 G HN 0.716 nan 8.290 nan 0.000 0.516 9 K N -1.494 118.622 120.400 -0.474 0.000 2.575 9 K HA 0.750 5.069 4.320 -0.002 0.000 0.279 9 K C -0.088 176.314 176.600 -0.330 0.000 0.969 9 K CA -0.470 55.614 56.287 -0.339 0.000 0.868 9 K CB 1.180 33.586 32.500 -0.157 0.000 1.457 9 K HN 0.908 nan 8.250 nan 0.000 0.426 10 S N 0.405 116.031 115.700 -0.124 0.000 2.643 10 S HA 0.195 4.664 4.470 -0.002 0.000 0.310 10 S C 1.342 175.918 174.600 -0.039 0.000 1.253 10 S CA 1.354 59.546 58.200 -0.013 0.000 1.047 10 S CB 0.015 63.235 63.200 0.033 0.000 0.767 10 S HN 1.176 nan 8.310 nan 0.000 0.498 11 G N 2.355 111.152 108.800 -0.005 0.000 2.245 11 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.264 11 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.264 11 G C 0.588 175.485 174.900 -0.005 0.000 0.985 11 G CA 0.727 45.827 45.100 -0.001 0.000 0.625 11 G HN 0.672 nan 8.290 nan 0.000 0.536 12 Q N -0.578 119.202 119.800 -0.033 0.000 2.322 12 Q HA 0.449 4.788 4.340 -0.002 0.000 0.250 12 Q C 0.958 177.052 176.000 0.157 0.000 0.853 12 Q CA 0.582 56.411 55.803 0.043 0.000 0.951 12 Q CB 1.814 30.560 28.738 0.013 0.000 1.114 12 Q HN 1.654 nan 8.270 nan 0.000 0.523 13 G N 0.752 109.514 108.800 -0.063 0.000 2.697 13 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.684 13 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.684 13 G C -1.574 173.187 174.900 -0.233 0.000 1.274 13 G CA -0.990 44.050 45.100 -0.100 0.000 0.806 13 G HN 0.081 nan 8.290 nan 0.000 0.644 14 Y N 0.880 121.168 120.300 -0.021 0.000 2.328 14 Y HA 0.679 5.228 4.550 -0.002 0.000 0.337 14 Y C 0.658 176.531 175.900 -0.044 0.000 1.008 14 Y CA -0.326 57.736 58.100 -0.064 0.000 1.129 14 Y CB 1.584 39.990 38.460 -0.089 0.000 1.185 14 Y HN 0.783 nan 8.280 nan 0.000 0.476 15 Y N 0.523 120.857 120.300 0.058 0.000 2.545 15 Y HA 0.811 5.360 4.550 -0.002 0.000 0.348 15 Y C -1.671 174.255 175.900 0.042 0.000 1.002 15 Y CA -1.734 56.376 58.100 0.016 0.000 1.039 15 Y CB 0.910 39.406 38.460 0.060 0.000 1.271 15 Y HN 0.414 nan 8.280 nan 0.000 0.467 16 V N 1.843 121.865 119.914 0.180 0.000 2.815 16 V HA 0.438 4.557 4.120 -0.002 0.000 0.314 16 V C -0.669 175.537 176.094 0.186 0.000 1.064 16 V CA -0.798 61.571 62.300 0.116 0.000 0.952 16 V CB 1.767 33.609 31.823 0.030 0.000 1.020 16 V HN 0.994 nan 8.190 nan 0.000 0.439 17 E N 5.196 125.502 120.200 0.176 0.000 2.313 17 E HA 0.526 4.875 4.350 -0.002 0.000 0.276 17 E C -0.838 175.810 176.600 0.081 0.000 1.031 17 E CA -0.298 56.199 56.400 0.162 0.000 0.857 17 E CB 0.956 30.770 29.700 0.190 0.000 1.040 17 E HN 0.708 nan 8.360 nan 0.000 0.408 18 M N 2.124 121.759 119.600 0.058 0.000 2.618 18 M HA 0.325 4.804 4.480 -0.002 0.000 0.281 18 M C -0.879 175.439 176.300 0.029 0.000 1.267 18 M CA -0.961 54.349 55.300 0.018 0.000 0.845 18 M CB 2.560 35.150 32.600 -0.017 0.000 1.732 18 M HN 0.609 nan 8.290 nan 0.000 0.461 19 T N -0.306 114.262 114.554 0.024 0.000 2.876 19 T HA 0.830 5.179 4.350 -0.002 0.000 0.289 19 T C -0.733 173.984 174.700 0.028 0.000 1.014 19 T CA -0.772 61.342 62.100 0.023 0.000 0.986 19 T CB 1.602 70.482 68.868 0.020 0.000 1.021 19 T HN 0.697 nan 8.240 nan 0.000 0.458 20 V N -0.803 119.111 119.914 -0.001 0.000 2.876 20 V HA 1.000 5.119 4.120 -0.002 0.000 0.312 20 V C 0.525 176.646 176.094 0.046 0.000 1.085 20 V CA 0.092 62.373 62.300 -0.032 0.000 0.945 20 V CB 0.681 32.328 31.823 -0.292 0.000 1.017 20 V HN 2.051 nan 8.190 nan 0.000 0.428 21 G N 2.802 111.667 108.800 0.107 0.000 2.828 21 G HA2 0.092 4.051 3.960 -0.002 0.000 0.463 21 G HA3 0.092 4.051 3.960 -0.002 0.000 0.463 21 G C -0.351 174.619 174.900 0.116 0.000 1.394 21 G CA -0.238 44.967 45.100 0.175 0.000 0.862 21 G HN 1.848 nan 8.290 nan 0.000 0.540 22 S N 2.360 118.127 115.700 0.112 0.000 2.647 22 S HA 0.709 5.178 4.470 -0.002 0.000 0.300 22 S C -2.130 172.507 174.600 0.061 0.000 1.129 22 S CA -0.533 57.712 58.200 0.074 0.000 1.029 22 S CB 2.767 66.008 63.200 0.068 0.000 1.007 22 S HN 0.817 nan 8.310 nan 0.000 0.484 23 P HA 0.288 nan 4.420 nan 0.000 0.272 23 P C -2.912 174.415 177.300 0.044 0.000 1.240 23 P CA -1.637 61.485 63.100 0.037 0.000 0.791 23 P CB -0.787 30.927 31.700 0.023 0.000 0.978 24 P HA 0.086 nan 4.420 nan 0.000 0.261 24 P C -0.465 176.855 177.300 0.033 0.000 1.183 24 P CA 0.742 63.865 63.100 0.037 0.000 0.761 24 P CB 0.102 31.816 31.700 0.024 0.000 0.785 25 Q N 1.742 121.568 119.800 0.042 0.000 2.347 25 Q HA 0.279 4.617 4.340 -0.002 0.000 0.262 25 Q C -0.312 175.699 176.000 0.019 0.000 0.980 25 Q CA -0.409 55.414 55.803 0.033 0.000 0.867 25 Q CB 1.069 29.852 28.738 0.076 0.000 1.242 25 Q HN 0.363 nan 8.270 nan 0.000 0.453 26 T N 3.728 118.289 114.554 0.012 0.000 2.884 26 T HA 0.481 4.830 4.350 -0.002 0.000 0.298 26 T C -0.239 174.472 174.700 0.018 0.000 0.998 26 T CA -0.042 62.069 62.100 0.018 0.000 1.124 26 T CB 0.281 69.163 68.868 0.022 0.000 0.931 26 T HN 0.350 nan 8.240 nan 0.000 0.531 27 L N 3.081 124.323 121.223 0.032 0.000 2.466 27 L HA 0.434 4.773 4.340 -0.002 0.000 0.258 27 L C -0.264 176.648 176.870 0.069 0.000 0.973 27 L CA -0.995 53.867 54.840 0.037 0.000 0.826 27 L CB 2.254 44.331 42.059 0.029 0.000 1.372 27 L HN 0.552 nan 8.230 nan 0.000 0.409 28 N N 2.641 121.373 118.700 0.053 0.000 2.419 28 N HA 0.507 5.246 4.740 -0.002 0.000 0.264 28 N C -1.134 174.455 175.510 0.131 0.000 1.031 28 N CA -0.534 52.560 53.050 0.073 0.000 0.951 28 N CB 1.194 39.535 38.487 -0.244 0.000 1.101 28 N HN 0.254 nan 8.380 nan 0.000 0.488 29 I N 3.069 123.752 120.570 0.188 0.000 2.406 29 I HA 0.219 4.388 4.170 -0.002 0.000 0.290 29 I C -0.016 176.155 176.117 0.090 0.000 0.999 29 I CA -0.797 60.594 61.300 0.151 0.000 1.124 29 I CB 1.331 39.397 38.000 0.110 0.000 1.289 29 I HN 0.433 nan 8.210 nan 0.000 0.441 30 L N 7.408 128.579 121.223 -0.087 0.000 2.455 30 L HA 0.169 4.507 4.340 -0.002 0.000 0.272 30 L C -0.183 176.560 176.870 -0.212 0.000 1.174 30 L CA 0.188 54.830 54.840 -0.330 0.000 0.869 30 L CB 0.787 42.232 42.059 -1.024 0.000 1.130 30 L HN 0.343 nan 8.230 nan 0.000 0.474 31 V N 4.968 124.792 119.914 -0.149 0.000 2.408 31 V HA 0.221 4.339 4.120 -0.002 0.000 0.267 31 V C -0.359 175.635 176.094 -0.166 0.000 1.047 31 V CA -0.201 62.006 62.300 -0.156 0.000 0.937 31 V CB 0.942 32.693 31.823 -0.119 0.000 0.999 31 V HN 0.777 nan 8.190 nan 0.000 0.472 32 D N 3.174 123.471 120.400 -0.172 0.000 2.469 32 D HA 0.245 4.884 4.640 -0.002 0.000 0.251 32 D C 1.015 177.257 176.300 -0.097 0.000 1.173 32 D CA -0.177 53.746 54.000 -0.128 0.000 0.882 32 D CB 1.863 42.593 40.800 -0.117 0.000 1.129 32 D HN 0.561 nan 8.370 nan 0.000 0.549 33 T N -0.089 114.405 114.554 -0.099 0.000 3.148 33 T HA 0.145 4.494 4.350 -0.002 0.000 0.253 33 T C 1.589 176.392 174.700 0.171 0.000 1.134 33 T CA 0.377 62.463 62.100 -0.025 0.000 1.051 33 T CB 0.186 68.869 68.868 -0.309 0.000 0.959 33 T HN 0.304 nan 8.240 nan 0.000 0.525 34 G N 0.945 109.813 108.800 0.114 0.000 3.042 34 G HA2 0.405 4.364 3.960 -0.002 0.000 0.212 34 G HA3 0.405 4.364 3.960 -0.002 0.000 0.212 34 G C 0.407 175.441 174.900 0.222 0.000 1.166 34 G CA 0.188 45.395 45.100 0.178 0.000 0.767 34 G HN 0.779 nan 8.290 nan 0.000 0.546 35 S N -2.076 113.718 115.700 0.156 0.000 2.705 35 S HA 0.632 5.100 4.470 -0.002 0.000 0.280 35 S C -0.091 174.567 174.600 0.096 0.000 1.174 35 S CA -0.283 58.017 58.200 0.166 0.000 0.823 35 S CB 1.756 65.159 63.200 0.338 0.000 1.162 35 S HN -0.068 nan 8.310 nan 0.000 0.487 36 S N 0.088 115.847 115.700 0.098 0.000 2.900 36 S HA 0.384 4.853 4.470 -0.002 0.000 0.253 36 S C -0.572 174.121 174.600 0.155 0.000 1.029 36 S CA -0.463 57.789 58.200 0.087 0.000 1.096 36 S CB -0.417 62.806 63.200 0.039 0.000 1.067 36 S HN 0.665 nan 8.310 nan 0.000 0.610 37 N N 1.311 120.147 118.700 0.226 0.000 2.430 37 N HA 0.434 5.173 4.740 -0.002 0.000 0.292 37 N C -1.295 174.435 175.510 0.366 0.000 1.051 37 N CA -0.443 52.787 53.050 0.300 0.000 0.917 37 N CB 1.055 39.770 38.487 0.380 0.000 1.164 37 N HN 0.296 nan 8.380 nan 0.000 0.484 38 F N 2.226 122.261 119.950 0.141 0.000 2.390 38 F HA 0.631 5.157 4.527 -0.002 0.000 0.361 38 F C -0.386 175.426 175.800 0.019 0.000 1.124 38 F CA -0.706 57.330 58.000 0.061 0.000 1.149 38 F CB 0.318 39.353 39.000 0.058 0.000 1.160 38 F HN 0.437 nan 8.300 nan 0.000 0.501 39 A N 5.989 128.776 122.820 -0.054 0.000 2.449 39 A HA 0.745 5.064 4.320 -0.002 0.000 0.302 39 A C -1.409 175.962 177.584 -0.356 0.000 1.048 39 A CA -0.553 51.237 52.037 -0.412 0.000 0.708 39 A CB 1.796 20.337 19.000 -0.765 0.000 1.274 39 A HN 0.887 nan 8.150 nan 0.000 0.410 40 V N -0.490 119.207 119.914 -0.361 0.000 2.925 40 V HA 0.915 5.034 4.120 -0.002 0.000 0.311 40 V C 0.374 176.481 176.094 0.020 0.000 1.104 40 V CA -0.237 61.991 62.300 -0.120 0.000 0.954 40 V CB 1.240 32.931 31.823 -0.219 0.000 1.022 40 V HN 1.733 nan 8.190 nan 0.000 0.427 41 G N 1.762 110.664 108.800 0.170 0.000 2.305 41 G HA2 0.506 4.465 3.960 -0.002 0.000 0.243 41 G HA3 0.506 4.465 3.960 -0.002 0.000 0.243 41 G C 0.551 175.516 174.900 0.107 0.000 1.288 41 G CA 0.197 45.360 45.100 0.106 0.000 0.901 41 G HN 1.995 nan 8.290 nan 0.000 0.516 42 A N 1.337 124.185 122.820 0.046 0.000 2.635 42 A HA 0.778 5.097 4.320 -0.002 0.000 0.279 42 A C 0.703 178.198 177.584 -0.147 0.000 1.122 42 A CA 0.781 52.855 52.037 0.061 0.000 0.965 42 A CB 0.178 19.195 19.000 0.027 0.000 1.221 42 A HN 1.866 nan 8.150 nan 0.000 0.566 43 A N 0.489 123.051 122.820 -0.431 0.000 2.594 43 A HA 0.774 5.092 4.320 -0.002 0.000 0.295 43 A C -3.227 173.776 177.584 -0.968 0.000 1.071 43 A CA -1.525 50.092 52.037 -0.700 0.000 0.685 43 A CB 0.891 19.715 19.000 -0.294 0.000 1.285 43 A HN 0.025 nan 8.150 nan 0.000 0.405 44 P HA 0.161 nan 4.420 nan 0.000 0.266 44 P C -0.880 176.266 177.300 -0.256 0.000 1.193 44 P CA 0.665 63.433 63.100 -0.554 0.000 0.770 44 P CB 0.291 31.829 31.700 -0.270 0.000 0.836 45 H N 2.143 121.039 119.070 -0.291 0.000 3.085 45 H HA 0.194 4.748 4.556 -0.002 0.000 0.356 45 H C -2.133 173.024 175.328 -0.286 0.000 1.178 45 H CA -1.558 54.323 56.048 -0.278 0.000 1.214 45 H CB 1.979 31.549 29.762 -0.320 0.000 1.881 45 H HN 0.058 nan 8.280 nan 0.000 0.538 46 P HA -0.112 nan 4.420 nan 0.000 0.217 46 P C 0.911 178.136 177.300 -0.124 0.000 1.151 46 P CA 1.532 64.358 63.100 -0.457 0.000 0.849 46 P CB -0.038 31.178 31.700 -0.807 0.000 0.787 47 F N -2.072 117.938 119.950 0.101 0.000 2.693 47 F HA 0.198 4.724 4.527 -0.002 0.000 0.303 47 F C 0.812 176.422 175.800 -0.317 0.000 1.097 47 F CA -0.623 57.325 58.000 -0.088 0.000 1.330 47 F CB 0.152 39.147 39.000 -0.007 0.000 1.067 47 F HN -0.215 nan 8.300 nan 0.000 0.565 48 L N -0.054 121.066 121.223 -0.172 0.000 2.305 48 L HA 0.298 4.637 4.340 -0.002 0.000 0.284 48 L C 0.410 177.127 176.870 -0.254 0.000 1.013 48 L CA -0.600 54.071 54.840 -0.282 0.000 0.819 48 L CB 1.293 43.158 42.059 -0.324 0.000 1.227 48 L HN 0.089 nan 8.230 nan 0.000 0.417 49 H N 2.048 121.085 119.070 -0.055 0.000 2.548 49 H HA 0.118 4.673 4.556 -0.002 0.000 0.268 49 H C 0.073 175.376 175.328 -0.041 0.000 0.975 49 H CA 0.225 56.252 56.048 -0.034 0.000 1.195 49 H CB 0.271 30.004 29.762 -0.049 0.000 1.397 49 H HN 0.463 nan 8.280 nan 0.000 0.572 50 R N -0.709 119.811 120.500 0.034 0.000 2.692 50 R HA 0.362 4.701 4.340 -0.002 0.000 0.269 50 R C -1.885 174.412 176.300 -0.005 0.000 1.030 50 R CA -1.120 54.943 56.100 -0.061 0.000 0.882 50 R CB 1.473 31.729 30.300 -0.073 0.000 1.250 50 R HN 0.103 nan 8.270 nan 0.000 0.465 51 Y N -1.783 118.490 120.300 -0.045 0.000 2.638 51 Y HA 0.486 5.035 4.550 -0.002 0.000 0.335 51 Y C -1.557 174.368 175.900 0.041 0.000 1.155 51 Y CA -1.724 56.353 58.100 -0.037 0.000 1.046 51 Y CB 0.631 39.040 38.460 -0.084 0.000 1.303 51 Y HN 0.583 nan 8.280 nan 0.000 0.460 52 Y N 2.936 123.291 120.300 0.092 0.000 2.496 52 Y HA 0.285 4.834 4.550 -0.002 0.000 0.334 52 Y C -0.474 175.451 175.900 0.042 0.000 1.080 52 Y CA -0.631 57.469 58.100 -0.001 0.000 1.355 52 Y CB 0.697 39.130 38.460 -0.044 0.000 1.193 52 Y HN 0.685 nan 8.280 nan 0.000 0.523 53 Q N 7.451 127.168 119.800 -0.139 0.000 2.509 53 Q HA 0.264 4.603 4.340 -0.002 0.000 0.236 53 Q C 0.940 176.646 176.000 -0.490 0.000 1.073 53 Q CA -0.445 55.209 55.803 -0.249 0.000 0.867 53 Q CB 0.992 29.639 28.738 -0.150 0.000 1.181 53 Q HN 0.811 nan 8.270 nan 0.000 0.526 54 R N 0.888 120.887 120.500 -0.835 0.000 2.105 54 R HA -0.193 4.145 4.340 -0.002 0.000 0.239 54 R C 1.531 177.539 176.300 -0.487 0.000 1.135 54 R CA 1.532 57.037 56.100 -0.991 0.000 0.967 54 R CB 0.126 29.584 30.300 -1.403 0.000 0.861 54 R HN 0.589 nan 8.270 nan 0.000 0.442 55 Q N 0.258 119.874 119.800 -0.306 0.000 2.364 55 Q HA -0.074 4.264 4.340 -0.002 0.000 0.209 55 Q C 1.514 177.468 176.000 -0.076 0.000 0.977 55 Q CA 0.769 56.494 55.803 -0.129 0.000 0.885 55 Q CB 0.131 28.816 28.738 -0.089 0.000 0.941 55 Q HN 0.421 nan 8.270 nan 0.000 0.464 56 L N -0.379 120.783 121.223 -0.101 0.000 2.607 56 L HA 0.164 4.502 4.340 -0.002 0.000 0.228 56 L C 0.718 177.585 176.870 -0.006 0.000 1.123 56 L CA -0.189 54.623 54.840 -0.046 0.000 0.890 56 L CB 0.549 42.576 42.059 -0.054 0.000 1.103 56 L HN -0.107 nan 8.230 nan 0.000 0.468 57 S N -0.369 115.334 115.700 0.004 0.000 2.438 57 S HA 0.177 4.646 4.470 -0.002 0.000 0.316 57 S C 1.227 175.899 174.600 0.119 0.000 1.084 57 S CA -0.431 57.823 58.200 0.089 0.000 1.107 57 S CB 1.271 64.575 63.200 0.172 0.000 0.981 57 S HN 0.320 nan 8.310 nan 0.000 0.466 58 S N 3.113 118.870 115.700 0.095 0.000 2.453 58 S HA -0.100 4.369 4.470 -0.002 0.000 0.231 58 S C 1.483 176.144 174.600 0.102 0.000 1.005 58 S CA 1.243 59.495 58.200 0.086 0.000 0.949 58 S CB -0.784 62.451 63.200 0.057 0.000 0.774 58 S HN 0.847 nan 8.310 nan 0.000 0.510 59 T N -2.224 112.405 114.554 0.125 0.000 3.107 59 T HA 0.203 4.552 4.350 -0.002 0.000 0.249 59 T C 0.324 175.119 174.700 0.159 0.000 1.096 59 T CA -0.567 61.602 62.100 0.117 0.000 1.012 59 T CB -0.735 68.195 68.868 0.103 0.000 0.977 59 T HN 0.433 nan 8.240 nan 0.000 0.527 60 Y N 3.290 123.638 120.300 0.080 0.000 2.610 60 Y HA 0.345 4.894 4.550 -0.002 0.000 0.332 60 Y C 0.110 176.048 175.900 0.063 0.000 1.201 60 Y CA -1.068 57.088 58.100 0.094 0.000 1.465 60 Y CB 0.354 38.850 38.460 0.059 0.000 1.283 60 Y HN 0.072 nan 8.280 nan 0.000 0.563 61 R N 4.744 124.854 120.500 -0.650 0.000 2.502 61 R HA 0.172 4.511 4.340 -0.002 0.000 0.300 61 R C -1.568 174.206 176.300 -0.876 0.000 0.984 61 R CA -1.009 54.716 56.100 -0.625 0.000 0.882 61 R CB 1.203 31.367 30.300 -0.227 0.000 1.180 61 R HN 0.637 nan 8.270 nan 0.000 0.444 62 D N 3.709 123.632 120.400 -0.795 0.000 2.295 62 D HA 0.086 4.725 4.640 -0.002 0.000 0.248 62 D C 0.558 176.781 176.300 -0.129 0.000 1.154 62 D CA -0.220 53.552 54.000 -0.381 0.000 0.857 62 D CB 1.173 41.888 40.800 -0.142 0.000 1.117 62 D HN 0.494 nan 8.370 nan 0.000 0.468 63 L N 3.645 124.848 121.223 -0.032 0.000 2.591 63 L HA 0.195 4.533 4.340 -0.002 0.000 0.228 63 L C 0.852 177.737 176.870 0.024 0.000 1.133 63 L CA -0.165 54.676 54.840 0.002 0.000 0.880 63 L CB -0.228 41.850 42.059 0.032 0.000 1.033 63 L HN 0.430 nan 8.230 nan 0.000 0.450 64 R N 1.037 121.559 120.500 0.036 0.000 3.225 64 R HA -0.215 4.123 4.340 -0.002 0.000 0.245 64 R C -0.066 176.262 176.300 0.046 0.000 0.928 64 R CA 0.636 56.761 56.100 0.042 0.000 0.632 64 R CB -1.587 28.728 30.300 0.025 0.000 1.038 64 R HN 0.283 nan 8.270 nan 0.000 0.461 65 K N -0.065 120.373 120.400 0.063 0.000 2.550 65 K HA 0.427 4.746 4.320 -0.002 0.000 0.252 65 K C -0.149 176.500 176.600 0.083 0.000 0.943 65 K CA -0.172 56.153 56.287 0.064 0.000 0.806 65 K CB 1.789 34.325 32.500 0.060 0.000 1.289 65 K HN 0.176 nan 8.250 nan 0.000 0.435 66 G N 1.415 110.261 108.800 0.077 0.000 2.507 66 G HA2 0.525 4.484 3.960 -0.002 0.000 0.271 66 G HA3 0.525 4.484 3.960 -0.002 0.000 0.271 66 G C -1.232 173.736 174.900 0.113 0.000 1.189 66 G CA -0.490 44.667 45.100 0.096 0.000 0.859 66 G HN 0.434 nan 8.290 nan 0.000 0.542 67 V N 1.307 121.316 119.914 0.158 0.000 2.851 67 V HA 0.690 4.809 4.120 -0.002 0.000 0.307 67 V C -2.064 174.129 176.094 0.166 0.000 1.129 67 V CA -0.976 61.419 62.300 0.159 0.000 0.932 67 V CB 1.851 33.805 31.823 0.220 0.000 1.024 67 V HN 0.849 nan 8.190 nan 0.000 0.426 68 Y N 5.573 125.784 120.300 -0.149 0.000 2.361 68 Y HA 0.809 5.358 4.550 -0.002 0.000 0.337 68 Y C -1.342 174.200 175.900 -0.597 0.000 0.965 68 Y CA -0.912 57.001 58.100 -0.311 0.000 1.091 68 Y CB 2.198 40.545 38.460 -0.189 0.000 1.182 68 Y HN 0.474 nan 8.280 nan 0.000 0.450 69 V N 9.115 128.069 119.914 -1.599 0.000 2.447 69 V HA 0.473 4.592 4.120 -0.002 0.000 0.292 69 V C -2.625 172.433 176.094 -1.726 0.000 1.021 69 V CA -1.477 59.784 62.300 -1.732 0.000 0.850 69 V CB 1.971 32.571 31.823 -2.038 0.000 1.005 69 V HN 0.689 nan 8.190 nan 0.000 0.426 70 P HA 0.511 nan 4.420 nan 0.000 0.304 70 P C -1.503 175.433 177.300 -0.606 0.000 1.366 70 P CA -0.455 62.149 63.100 -0.827 0.000 0.859 70 P CB 1.413 32.768 31.700 -0.574 0.000 0.961 71 Y N 0.297 120.464 120.300 -0.222 0.000 2.593 71 Y HA 0.278 4.826 4.550 -0.002 0.000 0.330 71 Y C 2.461 178.333 175.900 -0.048 0.000 1.223 71 Y CA -0.266 57.776 58.100 -0.098 0.000 1.350 71 Y CB -0.258 38.197 38.460 -0.008 0.000 1.499 71 Y HN 0.192 nan 8.280 nan 0.000 0.554 72 T N -0.446 114.210 114.554 0.169 0.000 2.746 72 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 72 T C 0.377 175.133 174.700 0.093 0.000 1.039 72 T CA 1.349 63.496 62.100 0.078 0.000 1.142 72 T CB -0.156 68.734 68.868 0.037 0.000 0.866 72 T HN 0.435 nan 8.240 nan 0.000 0.444 73 Q N 0.062 119.945 119.800 0.138 0.000 2.325 73 Q HA 0.479 4.817 4.340 -0.002 0.000 0.270 73 Q C -0.285 175.859 176.000 0.241 0.000 1.020 73 Q CA -0.249 55.638 55.803 0.140 0.000 0.785 73 Q CB 1.303 30.099 28.738 0.096 0.000 1.259 73 Q HN 0.454 nan 8.270 nan 0.000 0.452 74 G N 2.845 111.786 108.800 0.236 0.000 2.758 74 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.686 74 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 74 G C -1.382 173.681 174.900 0.272 0.000 1.389 74 G CA -0.168 45.129 45.100 0.328 0.000 0.845 74 G HN 0.862 nan 8.290 nan 0.000 0.572 75 K N -0.823 119.687 120.400 0.182 0.000 2.597 75 K HA 0.732 5.051 4.320 -0.002 0.000 0.282 75 K C -0.670 175.891 176.600 -0.065 0.000 0.975 75 K CA -0.934 55.274 56.287 -0.131 0.000 0.867 75 K CB 1.656 34.086 32.500 -0.117 0.000 1.465 75 K HN 1.705 nan 8.250 nan 0.000 0.417 76 W N 0.470 121.609 121.300 -0.269 0.000 3.075 76 W HA 0.593 5.252 4.660 -0.002 0.000 0.334 76 W C -1.550 174.938 176.519 -0.052 0.000 1.243 76 W CA -0.657 56.579 57.345 -0.182 0.000 1.170 76 W CB 1.200 30.419 29.460 -0.401 0.000 1.452 76 W HN 0.643 nan 8.180 nan 0.000 0.572 77 E N 0.343 120.849 120.200 0.510 0.000 2.288 77 E HA 0.682 5.031 4.350 -0.002 0.000 0.268 77 E C -0.338 176.536 176.600 0.457 0.000 0.885 77 E CA -0.664 56.002 56.400 0.442 0.000 0.767 77 E CB 2.841 32.700 29.700 0.266 0.000 1.220 77 E HN 0.731 nan 8.360 nan 0.000 0.427 78 G N 1.224 110.263 108.800 0.397 0.000 2.554 78 G HA2 0.355 4.313 3.960 -0.002 0.000 0.306 78 G HA3 0.355 4.313 3.960 -0.002 0.000 0.306 78 G C -1.476 173.540 174.900 0.193 0.000 1.320 78 G CA -0.685 44.564 45.100 0.248 0.000 0.800 78 G HN 0.394 nan 8.290 nan 0.000 0.481 79 E N 0.007 120.291 120.200 0.139 0.000 2.176 79 E HA 0.482 4.831 4.350 -0.002 0.000 0.267 79 E C -0.504 176.186 176.600 0.151 0.000 0.893 79 E CA -0.540 55.940 56.400 0.133 0.000 0.761 79 E CB 2.560 32.326 29.700 0.110 0.000 1.133 79 E HN 0.292 nan 8.360 nan 0.000 0.409 80 L N 2.134 123.447 121.223 0.150 0.000 2.395 80 L HA 0.637 4.976 4.340 -0.002 0.000 0.269 80 L C 0.727 177.698 176.870 0.168 0.000 1.133 80 L CA -0.040 54.890 54.840 0.150 0.000 0.812 80 L CB 0.839 42.974 42.059 0.126 0.000 1.125 80 L HN 0.709 nan 8.230 nan 0.000 0.452 81 G N 0.359 109.270 108.800 0.185 0.000 2.554 81 G HA2 0.598 4.557 3.960 -0.002 0.000 0.306 81 G HA3 0.598 4.557 3.960 -0.002 0.000 0.306 81 G C -1.282 173.713 174.900 0.159 0.000 1.320 81 G CA -0.033 45.171 45.100 0.174 0.000 0.800 81 G HN 0.605 nan 8.290 nan 0.000 0.481 82 T N -2.126 112.501 114.554 0.121 0.000 2.896 82 T HA 0.777 5.126 4.350 -0.002 0.000 0.297 82 T C -1.576 173.234 174.700 0.183 0.000 1.108 82 T CA -0.590 61.593 62.100 0.138 0.000 1.004 82 T CB 2.986 71.902 68.868 0.080 0.000 1.159 82 T HN 0.685 nan 8.240 nan 0.000 0.499 83 D N -0.233 120.279 120.400 0.188 0.000 2.692 83 D HA 0.347 4.986 4.640 -0.002 0.000 0.290 83 D C -1.025 175.370 176.300 0.157 0.000 1.281 83 D CA -0.615 53.506 54.000 0.201 0.000 0.804 83 D CB 1.772 42.744 40.800 0.287 0.000 1.331 83 D HN 0.691 nan 8.370 nan 0.000 0.432 84 L N 0.920 122.225 121.223 0.138 0.000 2.349 84 L HA 0.561 4.900 4.340 -0.002 0.000 0.275 84 L C -0.214 176.732 176.870 0.128 0.000 1.115 84 L CA -0.666 54.244 54.840 0.115 0.000 0.820 84 L CB 1.241 43.352 42.059 0.087 0.000 1.135 84 L HN 0.085 nan 8.230 nan 0.000 0.445 85 V N 1.754 121.760 119.914 0.153 0.000 2.709 85 V HA 0.544 4.662 4.120 -0.002 0.000 0.308 85 V C -0.333 175.848 176.094 0.144 0.000 1.062 85 V CA -0.454 61.952 62.300 0.177 0.000 0.901 85 V CB 2.059 34.080 31.823 0.330 0.000 1.003 85 V HN 0.840 nan 8.190 nan 0.000 0.425 86 S N 3.683 119.437 115.700 0.091 0.000 2.599 86 S HA 0.759 5.227 4.470 -0.002 0.000 0.287 86 S C -0.828 173.790 174.600 0.030 0.000 1.105 86 S CA -0.598 57.638 58.200 0.060 0.000 0.899 86 S CB 1.991 65.209 63.200 0.029 0.000 1.100 86 S HN 0.576 nan 8.310 nan 0.000 0.482 87 I N 2.571 123.152 120.570 0.019 0.000 2.466 87 I HA 0.274 4.443 4.170 -0.002 0.000 0.279 87 I C -2.092 174.002 176.117 -0.039 0.000 1.033 87 I CA -2.180 59.119 61.300 -0.002 0.000 1.123 87 I CB 1.808 39.820 38.000 0.021 0.000 1.237 87 I HN 0.375 nan 8.210 nan 0.000 0.460 88 P HA -0.196 nan 4.420 nan 0.000 0.216 88 P C 0.660 177.705 177.300 -0.425 0.000 1.157 88 P CA 1.644 64.577 63.100 -0.279 0.000 0.880 88 P CB 0.056 31.545 31.700 -0.351 0.000 0.791 89 H N -1.651 117.436 119.070 0.029 0.000 2.524 89 H HA 0.485 5.040 4.556 -0.002 0.000 0.297 89 H C 1.003 176.351 175.328 0.033 0.000 1.115 89 H CA 0.050 56.115 56.048 0.028 0.000 1.027 89 H CB -0.035 29.743 29.762 0.025 0.000 1.591 89 H HN 0.113 nan 8.280 nan 0.000 0.543 90 G N 1.075 109.920 108.800 0.075 0.000 3.262 90 G HA2 0.343 4.302 3.960 -0.002 0.000 0.229 90 G HA3 0.343 4.302 3.960 -0.002 0.000 0.229 90 G C -2.546 172.389 174.900 0.057 0.000 1.280 90 G CA -1.376 43.771 45.100 0.078 0.000 0.951 90 G HN -0.067 nan 8.290 nan 0.000 0.589 91 P HA 0.084 nan 4.420 nan 0.000 0.272 91 P C -0.701 176.610 177.300 0.018 0.000 1.223 91 P CA -0.440 62.682 63.100 0.037 0.000 0.784 91 P CB 0.796 32.515 31.700 0.032 0.000 0.923 92 N N 2.173 120.879 118.700 0.011 0.000 2.498 92 N HA 0.168 4.907 4.740 -0.002 0.000 0.277 92 N C -0.538 174.969 175.510 -0.005 0.000 1.208 92 N CA 0.122 53.172 53.050 0.000 0.000 1.029 92 N CB -0.869 37.618 38.487 0.000 0.000 1.403 92 N HN 0.254 nan 8.380 nan 0.000 0.500 93 V N -0.287 119.625 119.914 -0.003 0.000 3.216 93 V HA 0.676 4.795 4.120 -0.002 0.000 0.302 93 V C -0.443 175.653 176.094 0.002 0.000 1.286 93 V CA -0.835 61.458 62.300 -0.012 0.000 1.048 93 V CB 1.925 33.729 31.823 -0.032 0.000 1.081 93 V HN 0.197 nan 8.190 nan 0.000 0.442 94 T N 2.164 116.716 114.554 -0.003 0.000 2.881 94 T HA 0.719 5.068 4.350 -0.002 0.000 0.291 94 T C -0.508 174.193 174.700 0.002 0.000 0.990 94 T CA -0.257 61.853 62.100 0.018 0.000 0.976 94 T CB 1.280 70.159 68.868 0.019 0.000 0.970 94 T HN 1.623 nan 8.240 nan 0.000 0.438 95 V N 1.559 121.485 119.914 0.020 0.000 2.864 95 V HA 0.744 4.863 4.120 -0.002 0.000 0.314 95 V C -0.248 175.870 176.094 0.040 0.000 1.073 95 V CA -1.497 60.789 62.300 -0.023 0.000 0.956 95 V CB 1.901 33.635 31.823 -0.148 0.000 1.023 95 V HN 0.833 nan 8.190 nan 0.000 0.435 96 R N 2.508 123.021 120.500 0.022 0.000 2.198 96 R HA 0.772 5.110 4.340 -0.002 0.000 0.339 96 R C -0.237 176.109 176.300 0.076 0.000 1.020 96 R CA 0.271 56.409 56.100 0.063 0.000 0.864 96 R CB 0.719 31.044 30.300 0.042 0.000 1.105 96 R HN 1.203 nan 8.270 nan 0.000 0.463 97 A N 3.989 126.908 122.820 0.165 0.000 2.386 97 A HA 0.471 4.790 4.320 -0.002 0.000 0.308 97 A C -0.887 176.845 177.584 0.246 0.000 1.128 97 A CA -1.065 51.103 52.037 0.219 0.000 0.789 97 A CB 1.139 20.396 19.000 0.429 0.000 1.325 97 A HN 0.762 nan 8.150 nan 0.000 0.437 98 N N -0.003 118.844 118.700 0.246 0.000 2.508 98 N HA 0.479 5.218 4.740 -0.002 0.000 0.264 98 N C -0.910 174.752 175.510 0.254 0.000 1.216 98 N CA 0.515 53.693 53.050 0.212 0.000 0.943 98 N CB 0.728 39.327 38.487 0.186 0.000 1.113 98 N HN 0.509 nan 8.380 nan 0.000 0.447 99 I N 0.502 121.151 120.570 0.130 0.000 2.610 99 I HA 0.279 4.448 4.170 -0.002 0.000 0.289 99 I C -0.625 175.484 176.117 -0.013 0.000 1.163 99 I CA -0.959 60.299 61.300 -0.071 0.000 1.044 99 I CB 1.989 39.875 38.000 -0.190 0.000 1.251 99 I HN 0.375 nan 8.210 nan 0.000 0.424 100 A N 4.857 127.621 122.820 -0.094 0.000 2.279 100 A HA 0.767 5.086 4.320 -0.002 0.000 0.306 100 A C 0.282 177.774 177.584 -0.154 0.000 1.300 100 A CA -0.411 51.596 52.037 -0.050 0.000 0.925 100 A CB 0.571 19.552 19.000 -0.031 0.000 1.152 100 A HN 0.807 nan 8.150 nan 0.000 0.544 101 A N 4.120 126.938 122.820 -0.003 0.000 2.437 101 A HA 0.499 4.818 4.320 -0.002 0.000 0.303 101 A C 0.181 177.744 177.584 -0.035 0.000 1.324 101 A CA -0.282 51.766 52.037 0.019 0.000 0.983 101 A CB -0.555 18.479 19.000 0.056 0.000 1.142 101 A HN 0.774 nan 8.150 nan 0.000 0.541 102 I N 3.535 124.035 120.570 -0.116 0.000 2.581 102 I HA 0.004 4.172 4.170 -0.002 0.000 0.285 102 I C 1.612 177.759 176.117 0.050 0.000 1.129 102 I CA 0.501 61.761 61.300 -0.067 0.000 1.397 102 I CB 0.811 38.740 38.000 -0.118 0.000 1.399 102 I HN 0.849 nan 8.210 nan 0.000 0.537 103 T N 1.323 115.931 114.554 0.090 0.000 3.000 103 T HA 0.248 4.597 4.350 -0.002 0.000 0.248 103 T C 0.572 175.329 174.700 0.095 0.000 1.034 103 T CA -0.046 62.089 62.100 0.060 0.000 1.060 103 T CB 0.510 69.405 68.868 0.045 0.000 0.983 103 T HN 0.401 nan 8.240 nan 0.000 0.482 104 E N 1.500 121.797 120.200 0.162 0.000 2.314 104 E HA 0.627 4.976 4.350 -0.002 0.000 0.272 104 E C -1.195 175.559 176.600 0.256 0.000 0.884 104 E CA -0.464 56.042 56.400 0.177 0.000 0.753 104 E CB 2.405 32.185 29.700 0.133 0.000 1.213 104 E HN 0.451 nan 8.360 nan 0.000 0.432 105 S N 0.669 116.537 115.700 0.280 0.000 2.570 105 S HA 0.658 5.127 4.470 -0.002 0.000 0.270 105 S C -1.509 173.257 174.600 0.276 0.000 1.149 105 S CA -0.947 57.433 58.200 0.300 0.000 0.837 105 S CB 2.447 65.848 63.200 0.336 0.000 1.124 105 S HN 0.329 nan 8.310 nan 0.000 0.465 106 D N 0.331 120.884 120.400 0.255 0.000 2.602 106 D HA 0.394 5.033 4.640 -0.002 0.000 0.245 106 D C -0.807 175.640 176.300 0.245 0.000 1.325 106 D CA -0.391 53.744 54.000 0.224 0.000 0.952 106 D CB 0.770 41.669 40.800 0.166 0.000 1.317 106 D HN 0.732 nan 8.370 nan 0.000 0.577 107 K N 2.153 122.706 120.400 0.255 0.000 3.069 107 K HA -0.254 4.065 4.320 -0.002 0.000 0.267 107 K C 0.034 176.801 176.600 0.278 0.000 1.082 107 K CA 0.672 57.106 56.287 0.245 0.000 0.782 107 K CB -1.322 31.291 32.500 0.189 0.000 1.230 107 K HN 0.456 nan 8.250 nan 0.000 0.488 108 F N 0.191 120.197 119.950 0.093 0.000 2.387 108 F HA 0.274 4.800 4.527 -0.002 0.000 0.278 108 F C 0.665 176.432 175.800 -0.055 0.000 1.010 108 F CA -0.042 57.968 58.000 0.017 0.000 1.236 108 F CB 0.261 39.217 39.000 -0.073 0.000 1.137 108 F HN -0.066 nan 8.300 nan 0.000 0.604 109 F N 2.054 121.929 119.950 -0.126 0.000 2.506 109 F HA 0.269 4.794 4.527 -0.002 0.000 0.351 109 F C 0.089 175.749 175.800 -0.234 0.000 1.136 109 F CA 0.037 57.727 58.000 -0.517 0.000 1.298 109 F CB 0.207 38.894 39.000 -0.523 0.000 1.145 109 F HN -0.242 nan 8.300 nan 0.000 0.593 110 I N 2.045 122.389 120.570 -0.376 0.000 2.433 110 I HA 0.147 4.316 4.170 -0.002 0.000 0.292 110 I C -0.044 175.700 176.117 -0.622 0.000 1.001 110 I CA -0.733 60.356 61.300 -0.352 0.000 1.119 110 I CB 1.571 39.413 38.000 -0.263 0.000 1.289 110 I HN 0.593 nan 8.210 nan 0.000 0.438 111 N N 4.261 122.282 118.700 -1.133 0.000 2.359 111 N HA -0.029 4.710 4.740 -0.002 0.000 0.261 111 N C 1.152 176.346 175.510 -0.526 0.000 1.267 111 N CA 1.139 53.438 53.050 -1.252 0.000 0.864 111 N CB 0.485 38.170 38.487 -1.336 0.000 1.063 111 N HN 1.001 nan 8.380 nan 0.000 0.474 112 G N 1.811 110.415 108.800 -0.326 0.000 2.196 112 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.268 112 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.268 112 G C 0.943 175.754 174.900 -0.149 0.000 0.975 112 G CA 0.870 45.878 45.100 -0.153 0.000 0.648 112 G HN 0.795 nan 8.290 nan 0.000 0.538 113 S N 0.102 115.648 115.700 -0.257 0.000 2.474 113 S HA -0.036 4.433 4.470 -0.002 0.000 0.235 113 S C 1.629 176.128 174.600 -0.167 0.000 0.997 113 S CA 1.250 59.326 58.200 -0.208 0.000 0.949 113 S CB -0.232 62.708 63.200 -0.434 0.000 0.766 113 S HN 1.028 nan 8.310 nan 0.000 0.517 114 N N 0.266 118.818 118.700 -0.247 0.000 2.955 114 N HA -0.114 4.625 4.740 -0.002 0.000 0.230 114 N C -0.162 175.070 175.510 -0.462 0.000 0.891 114 N CA 1.724 54.612 53.050 -0.269 0.000 1.002 114 N CB -1.940 36.434 38.487 -0.188 0.000 1.063 114 N HN 0.891 nan 8.380 nan 0.000 0.601 115 W N 1.159 122.193 121.300 -0.442 0.000 2.449 115 W HA 0.604 5.262 4.660 -0.002 0.000 0.331 115 W C 0.399 176.837 176.519 -0.136 0.000 1.119 115 W CA -0.416 56.692 57.345 -0.394 0.000 1.240 115 W CB 0.287 29.589 29.460 -0.264 0.000 1.251 115 W HN -0.091 nan 8.180 nan 0.000 0.576 116 E N 1.193 121.536 120.200 0.238 0.000 2.601 116 E HA 0.337 4.686 4.350 -0.002 0.000 0.219 116 E C 0.588 177.421 176.600 0.388 0.000 0.964 116 E CA -0.051 56.443 56.400 0.155 0.000 1.050 116 E CB 1.403 31.110 29.700 0.012 0.000 1.068 116 E HN 0.629 nan 8.360 nan 0.000 0.496 117 G N 0.389 109.502 108.800 0.522 0.000 2.600 117 G HA2 0.619 4.578 3.960 -0.002 0.000 0.293 117 G HA3 0.619 4.578 3.960 -0.002 0.000 0.293 117 G C -1.873 173.218 174.900 0.318 0.000 1.408 117 G CA -0.661 44.683 45.100 0.408 0.000 0.782 117 G HN 0.056 nan 8.290 nan 0.000 0.482 118 I N -0.412 120.304 120.570 0.245 0.000 2.686 118 I HA 0.639 4.808 4.170 -0.002 0.000 0.295 118 I C -1.644 174.601 176.117 0.213 0.000 1.114 118 I CA -1.195 60.181 61.300 0.127 0.000 1.038 118 I CB 2.186 40.303 38.000 0.195 0.000 1.238 118 I HN 0.451 nan 8.210 nan 0.000 0.420 119 L N 7.660 128.910 121.223 0.045 0.000 2.313 119 L HA 0.608 4.947 4.340 -0.002 0.000 0.273 119 L C 0.084 176.928 176.870 -0.043 0.000 1.028 119 L CA -0.065 54.747 54.840 -0.047 0.000 0.871 119 L CB 0.905 42.772 42.059 -0.319 0.000 1.242 119 L HN 0.634 nan 8.230 nan 0.000 0.434 120 G N 4.916 113.763 108.800 0.080 0.000 2.367 120 G HA2 0.328 4.287 3.960 -0.002 0.000 0.280 120 G HA3 0.328 4.287 3.960 -0.002 0.000 0.280 120 G C 0.463 175.367 174.900 0.006 0.000 1.175 120 G CA -0.326 44.817 45.100 0.072 0.000 1.001 120 G HN 0.732 nan 8.290 nan 0.000 0.437 121 L N 2.049 123.226 121.223 -0.075 0.000 2.607 121 L HA 0.269 4.608 4.340 -0.002 0.000 0.228 121 L C 1.895 178.736 176.870 -0.048 0.000 1.123 121 L CA -0.113 54.634 54.840 -0.153 0.000 0.890 121 L CB -0.075 41.686 42.059 -0.496 0.000 1.103 121 L HN 0.586 nan 8.230 nan 0.000 0.468 122 A N -0.860 121.925 122.820 -0.057 0.000 2.275 122 A HA 0.396 4.715 4.320 -0.002 0.000 0.282 122 A C -0.638 176.722 177.584 -0.373 0.000 1.275 122 A CA -0.158 51.678 52.037 -0.335 0.000 0.842 122 A CB -0.004 18.879 19.000 -0.194 0.000 1.280 122 A HN 0.103 nan 8.150 nan 0.000 0.508 123 Y N -1.488 118.704 120.300 -0.180 0.000 2.300 123 Y HA 0.402 4.950 4.550 -0.002 0.000 0.328 123 Y C 1.666 177.555 175.900 -0.019 0.000 1.270 123 Y CA 0.212 58.275 58.100 -0.061 0.000 1.352 123 Y CB 0.810 39.237 38.460 -0.055 0.000 1.286 123 Y HN 0.679 nan 8.280 nan 0.000 0.536 124 A N 1.175 124.113 122.820 0.197 0.000 1.997 124 A HA -0.313 4.006 4.320 -0.002 0.000 0.221 124 A C 2.010 179.648 177.584 0.090 0.000 1.172 124 A CA 2.110 54.220 52.037 0.122 0.000 0.645 124 A CB -0.861 18.207 19.000 0.115 0.000 0.813 124 A HN 0.959 nan 8.150 nan 0.000 0.454 125 E N 0.519 120.784 120.200 0.107 0.000 2.171 125 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 125 E C 1.465 178.100 176.600 0.058 0.000 0.997 125 E CA 1.665 58.115 56.400 0.083 0.000 0.810 125 E CB -0.396 29.374 29.700 0.116 0.000 0.738 125 E HN 0.820 nan 8.360 nan 0.000 0.467 126 I N -2.396 118.179 120.570 0.008 0.000 3.914 126 I HA 0.463 4.632 4.170 -0.002 0.000 0.333 126 I C 0.448 176.533 176.117 -0.053 0.000 1.449 126 I CA -0.596 60.656 61.300 -0.080 0.000 1.135 126 I CB 0.297 38.101 38.000 -0.327 0.000 1.073 126 I HN 0.010 nan 8.210 nan 0.000 0.401 127 A N 1.841 124.661 122.820 -0.000 0.000 2.371 127 A HA 0.664 4.982 4.320 -0.002 0.000 0.257 127 A C 0.031 177.613 177.584 -0.004 0.000 1.089 127 A CA -0.400 51.648 52.037 0.018 0.000 0.794 127 A CB 0.491 19.527 19.000 0.060 0.000 1.029 127 A HN 0.329 nan 8.150 nan 0.000 0.488 128 R N 1.486 121.974 120.500 -0.020 0.000 2.604 128 R HA 0.401 4.739 4.340 -0.002 0.000 0.287 128 R C -2.306 174.006 176.300 0.019 0.000 0.970 128 R CA -2.456 53.617 56.100 -0.045 0.000 0.946 128 R CB 0.512 30.716 30.300 -0.161 0.000 1.127 128 R HN 0.394 nan 8.270 nan 0.000 0.473 129 P HA -0.081 nan 4.420 nan 0.000 0.221 129 P C -0.624 176.682 177.300 0.010 0.000 1.150 129 P CA 1.214 64.322 63.100 0.013 0.000 0.800 129 P CB 0.377 32.097 31.700 0.032 0.000 0.787 130 D N -3.819 116.594 120.400 0.022 0.000 2.713 130 D HA 0.022 4.661 4.640 -0.002 0.000 0.306 130 D C -0.329 175.991 176.300 0.033 0.000 1.299 130 D CA -0.637 53.376 54.000 0.022 0.000 0.823 130 D CB -0.503 40.310 40.800 0.022 0.000 1.353 130 D HN -0.232 nan 8.370 nan 0.000 0.447 131 D N -0.819 119.600 120.400 0.033 0.000 2.392 131 D HA -0.116 4.523 4.640 -0.002 0.000 0.228 131 D C 1.278 177.606 176.300 0.047 0.000 1.003 131 D CA 1.158 55.183 54.000 0.043 0.000 0.917 131 D CB -0.430 40.393 40.800 0.039 0.000 0.890 131 D HN 0.300 nan 8.370 nan 0.000 0.532 132 S N -0.643 115.083 115.700 0.042 0.000 2.489 132 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 132 S C 0.872 175.505 174.600 0.054 0.000 0.995 132 S CA -0.506 57.720 58.200 0.043 0.000 0.934 132 S CB -0.476 62.745 63.200 0.035 0.000 0.771 132 S HN 0.226 nan 8.310 nan 0.000 0.522 133 L N 3.369 124.630 121.223 0.064 0.000 2.363 133 L HA 0.349 4.688 4.340 -0.002 0.000 0.286 133 L C 0.217 177.143 176.870 0.093 0.000 1.106 133 L CA -0.174 54.715 54.840 0.082 0.000 0.859 133 L CB 0.035 42.151 42.059 0.094 0.000 1.223 133 L HN 0.294 nan 8.230 nan 0.000 0.446 134 E N 6.699 126.951 120.200 0.087 0.000 2.406 134 E HA 0.078 4.427 4.350 -0.002 0.000 0.258 134 E C -2.111 174.558 176.600 0.115 0.000 1.043 134 E CA -1.423 55.030 56.400 0.088 0.000 0.929 134 E CB 0.530 30.268 29.700 0.063 0.000 0.969 134 E HN 0.436 nan 8.360 nan 0.000 0.462 135 P HA -0.079 nan 4.420 nan 0.000 0.269 135 P C -0.050 177.345 177.300 0.159 0.000 1.217 135 P CA -0.054 63.142 63.100 0.159 0.000 0.783 135 P CB 0.365 32.146 31.700 0.135 0.000 0.898 136 F N 1.794 121.773 119.950 0.049 0.000 2.095 136 F HA -0.213 4.312 4.527 -0.002 0.000 0.298 136 F C 1.998 177.776 175.800 -0.037 0.000 1.104 136 F CA 1.478 59.459 58.000 -0.033 0.000 1.232 136 F CB -0.647 38.221 39.000 -0.220 0.000 0.987 136 F HN 0.210 nan 8.300 nan 0.000 0.475 137 F N 1.390 121.312 119.950 -0.047 0.000 2.171 137 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 137 F C 1.981 177.695 175.800 -0.143 0.000 1.090 137 F CA 2.132 60.056 58.000 -0.128 0.000 1.293 137 F CB -0.701 38.277 39.000 -0.038 0.000 1.013 137 F HN 0.008 nan 8.300 nan 0.000 0.486 138 D N -0.841 119.583 120.400 0.041 0.000 2.104 138 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 138 D C 2.423 178.647 176.300 -0.127 0.000 0.994 138 D CA 1.809 55.817 54.000 0.013 0.000 0.830 138 D CB -0.350 40.497 40.800 0.078 0.000 0.959 138 D HN 0.146 nan 8.370 nan 0.000 0.452 139 S N 0.141 115.720 115.700 -0.200 0.000 2.370 139 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 139 S C 1.795 176.177 174.600 -0.364 0.000 1.033 139 S CA 0.478 58.531 58.200 -0.245 0.000 1.011 139 S CB -0.361 62.684 63.200 -0.258 0.000 0.852 139 S HN 0.181 nan 8.310 nan 0.000 0.457 140 L N 1.945 122.792 121.223 -0.627 0.000 2.012 140 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 140 L C 2.224 178.851 176.870 -0.406 0.000 1.073 140 L CA 1.685 56.146 54.840 -0.632 0.000 0.748 140 L CB -0.791 40.724 42.059 -0.905 0.000 0.891 140 L HN 0.141 nan 8.230 nan 0.000 0.431 141 V N -0.306 119.370 119.914 -0.397 0.000 2.295 141 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 141 V C 2.583 178.648 176.094 -0.047 0.000 1.049 141 V CA 2.169 64.350 62.300 -0.199 0.000 1.024 141 V CB -0.633 31.116 31.823 -0.124 0.000 0.648 141 V HN 0.471 nan 8.190 nan 0.000 0.447 142 K N -0.344 120.023 120.400 -0.055 0.000 2.057 142 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 142 K C 2.207 178.816 176.600 0.014 0.000 1.049 142 K CA 1.601 57.894 56.287 0.009 0.000 0.931 142 K CB -0.195 32.298 32.500 -0.013 0.000 0.714 142 K HN 0.523 nan 8.250 nan 0.000 0.440 143 Q N 0.079 119.839 119.800 -0.066 0.000 2.331 143 Q HA -0.027 4.312 4.340 -0.002 0.000 0.203 143 Q C 0.763 176.689 176.000 -0.123 0.000 0.944 143 Q CA 0.974 56.722 55.803 -0.091 0.000 0.892 143 Q CB 0.491 29.162 28.738 -0.111 0.000 0.983 143 Q HN 0.368 nan 8.270 nan 0.000 0.482 144 T N -3.919 110.571 114.554 -0.106 0.000 2.858 144 T HA 0.295 4.644 4.350 -0.002 0.000 0.285 144 T C -0.298 174.410 174.700 0.013 0.000 1.052 144 T CA -0.818 61.212 62.100 -0.116 0.000 1.009 144 T CB 1.212 70.019 68.868 -0.101 0.000 1.241 144 T HN 0.119 nan 8.240 nan 0.000 0.542 145 H N -0.482 118.553 119.070 -0.058 0.000 2.490 145 H HA 0.447 5.002 4.556 -0.002 0.000 0.285 145 H C -0.037 175.270 175.328 -0.035 0.000 1.127 145 H CA -0.695 55.327 56.048 -0.044 0.000 0.993 145 H CB 0.465 30.213 29.762 -0.023 0.000 1.653 145 H HN 0.271 nan 8.280 nan 0.000 0.557 146 V N 3.003 122.946 119.914 0.049 0.000 2.617 146 V HA -0.057 4.062 4.120 -0.002 0.000 0.304 146 V C -1.738 174.381 176.094 0.042 0.000 1.040 146 V CA -0.927 61.385 62.300 0.020 0.000 1.149 146 V CB 0.359 32.148 31.823 -0.057 0.000 0.914 146 V HN 0.337 nan 8.190 nan 0.000 0.487 147 P HA -0.033 nan 4.420 nan 0.000 0.264 147 P C -0.014 177.394 177.300 0.180 0.000 1.179 147 P CA 0.086 63.245 63.100 0.099 0.000 0.763 147 P CB 0.217 31.976 31.700 0.098 0.000 0.806 148 N N 3.841 122.653 118.700 0.186 0.000 3.103 148 N HA 0.152 4.891 4.740 -0.002 0.000 0.305 148 N C -0.631 175.097 175.510 0.363 0.000 1.232 148 N CA 0.123 53.370 53.050 0.330 0.000 1.190 148 N CB -1.194 37.435 38.487 0.235 0.000 1.461 148 N HN 0.336 nan 8.380 nan 0.000 0.538 149 L N -1.422 120.066 121.223 0.441 0.000 2.947 149 L HA 0.701 5.040 4.340 -0.002 0.000 0.267 149 L C -1.781 175.256 176.870 0.279 0.000 1.004 149 L CA -1.194 53.760 54.840 0.189 0.000 0.937 149 L CB 1.117 43.204 42.059 0.046 0.000 1.496 149 L HN 0.001 nan 8.230 nan 0.000 0.409 150 F N -0.334 119.575 119.950 -0.068 0.000 2.645 150 F HA 0.930 5.456 4.527 -0.002 0.000 0.310 150 F C -0.821 174.944 175.800 -0.058 0.000 1.102 150 F CA -0.356 57.614 58.000 -0.050 0.000 0.952 150 F CB 1.501 40.386 39.000 -0.192 0.000 1.326 150 F HN 0.727 nan 8.300 nan 0.000 0.456 151 S N 1.749 117.493 115.700 0.073 0.000 2.570 151 S HA 0.892 5.361 4.470 -0.002 0.000 0.286 151 S C -1.510 173.128 174.600 0.063 0.000 1.099 151 S CA -0.835 57.281 58.200 -0.140 0.000 0.913 151 S CB 1.991 64.986 63.200 -0.343 0.000 1.085 151 S HN 0.860 nan 8.310 nan 0.000 0.480 152 L N 1.496 122.705 121.223 -0.024 0.000 2.408 152 L HA 0.587 4.926 4.340 -0.002 0.000 0.268 152 L C -0.606 176.346 176.870 0.137 0.000 0.986 152 L CA -0.437 54.463 54.840 0.101 0.000 0.820 152 L CB 2.210 44.343 42.059 0.122 0.000 1.303 152 L HN 0.792 nan 8.230 nan 0.000 0.411 153 Q N 4.391 124.293 119.800 0.170 0.000 2.347 153 Q HA 0.526 4.865 4.340 -0.002 0.000 0.265 153 Q C -1.831 174.128 176.000 -0.069 0.000 1.024 153 Q CA -0.551 55.337 55.803 0.142 0.000 0.731 153 Q CB 1.555 30.378 28.738 0.141 0.000 1.245 153 Q HN 0.613 nan 8.270 nan 0.000 0.472 154 L N 3.460 124.563 121.223 -0.200 0.000 2.282 154 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 154 L C -0.711 175.942 176.870 -0.362 0.000 1.033 154 L CA -0.923 53.580 54.840 -0.562 0.000 0.807 154 L CB 1.446 42.977 42.059 -0.881 0.000 1.209 154 L HN 0.678 nan 8.230 nan 0.000 0.423 155 C N 2.989 122.145 119.300 -0.240 0.000 2.251 155 C HA 0.590 5.049 4.460 -0.002 0.000 0.323 155 C C 1.034 176.072 174.990 0.080 0.000 1.241 155 C CA -0.895 58.096 59.018 -0.044 0.000 1.601 155 C CB 0.154 27.886 27.740 -0.014 0.000 2.251 155 C HN 0.925 nan 8.230 nan 0.000 0.488 156 G N 1.603 110.426 108.800 0.039 0.000 2.448 156 G HA2 0.499 4.458 3.960 -0.002 0.000 0.285 156 G HA3 0.499 4.458 3.960 -0.002 0.000 0.285 156 G C 0.639 175.480 174.900 -0.098 0.000 1.176 156 G CA 0.157 45.280 45.100 0.038 0.000 0.852 156 G HN 0.942 nan 8.290 nan 0.000 0.530 157 A N -0.020 122.662 122.820 -0.230 0.000 2.044 157 A HA 0.473 4.792 4.320 -0.002 0.000 0.213 157 A C 2.068 179.321 177.584 -0.552 0.000 1.169 157 A CA 1.387 53.101 52.037 -0.537 0.000 0.724 157 A CB -0.362 18.066 19.000 -0.954 0.000 0.840 157 A HN 2.287 nan 8.150 nan 0.000 0.463 158 G N -1.735 106.912 108.800 -0.254 0.000 2.179 158 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 158 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 158 G C 0.114 175.148 174.900 0.223 0.000 0.977 158 G CA 0.670 45.787 45.100 0.027 0.000 0.641 158 G HN 1.452 nan 8.290 nan 0.000 0.533 159 F N -1.591 118.417 119.950 0.097 0.000 2.668 159 F HA 0.817 5.343 4.527 -0.002 0.000 0.309 159 F C -2.636 173.172 175.800 0.013 0.000 1.117 159 F CA -2.717 55.314 58.000 0.053 0.000 0.951 159 F CB 0.624 39.653 39.000 0.049 0.000 1.323 159 F HN -0.008 nan 8.300 nan 0.000 0.451 160 P HA 0.399 nan 4.420 nan 0.000 0.274 160 P C -1.253 176.125 177.300 0.129 0.000 1.231 160 P CA -0.158 62.984 63.100 0.069 0.000 0.790 160 P CB 1.811 33.535 31.700 0.039 0.000 0.951 161 L N 2.174 123.420 121.223 0.039 0.000 2.386 161 L HA 0.398 4.737 4.340 -0.002 0.000 0.271 161 L C 1.051 177.937 176.870 0.028 0.000 0.993 161 L CA -0.827 54.047 54.840 0.056 0.000 0.819 161 L CB 1.902 43.963 42.059 0.004 0.000 1.294 161 L HN 0.488 nan 8.230 nan 0.000 0.414 162 N N 1.061 119.782 118.700 0.034 0.000 2.405 162 N HA 0.085 4.824 4.740 -0.002 0.000 0.269 162 N C 0.481 175.995 175.510 0.007 0.000 1.249 162 N CA -0.724 52.334 53.050 0.014 0.000 0.974 162 N CB 1.021 39.516 38.487 0.013 0.000 1.204 162 N HN 0.548 nan 8.380 nan 0.000 0.565 163 Q N 0.757 120.555 119.800 -0.003 0.000 2.029 163 Q HA -0.262 4.077 4.340 -0.002 0.000 0.209 163 Q C 2.109 178.108 176.000 -0.002 0.000 0.999 163 Q CA 3.143 58.942 55.803 -0.008 0.000 0.857 163 Q CB -0.653 28.074 28.738 -0.018 0.000 0.926 163 Q HN 0.807 nan 8.270 nan 0.000 0.415 164 S N -0.506 115.193 115.700 -0.002 0.000 2.368 164 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 164 S C 1.777 176.384 174.600 0.012 0.000 1.030 164 S CA 1.312 59.513 58.200 0.001 0.000 0.999 164 S CB -0.542 62.657 63.200 -0.000 0.000 0.844 164 S HN 0.562 nan 8.310 nan 0.000 0.459 165 E N 0.920 121.132 120.200 0.020 0.000 2.110 165 E HA -0.069 4.279 4.350 -0.002 0.000 0.193 165 E C 2.156 178.771 176.600 0.025 0.000 0.988 165 E CA 1.296 57.715 56.400 0.032 0.000 0.804 165 E CB -0.401 29.332 29.700 0.055 0.000 0.745 165 E HN 0.429 nan 8.360 nan 0.000 0.458 166 V N 1.429 121.354 119.914 0.019 0.000 2.427 166 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 166 V C 2.221 178.335 176.094 0.033 0.000 1.051 166 V CA 1.333 63.643 62.300 0.016 0.000 1.048 166 V CB -0.350 31.486 31.823 0.021 0.000 0.666 166 V HN 0.258 nan 8.190 nan 0.000 0.456 167 L N 0.050 121.296 121.223 0.038 0.000 2.217 167 L HA 0.007 4.346 4.340 -0.002 0.000 0.211 167 L C 2.233 179.120 176.870 0.028 0.000 1.107 167 L CA 1.200 56.069 54.840 0.049 0.000 0.783 167 L CB -0.451 41.624 42.059 0.027 0.000 0.919 167 L HN 0.345 nan 8.230 nan 0.000 0.442 168 A N -0.930 121.900 122.820 0.017 0.000 2.345 168 A HA 0.227 4.545 4.320 -0.002 0.000 0.225 168 A C 0.783 178.371 177.584 0.006 0.000 1.243 168 A CA 0.271 52.314 52.037 0.011 0.000 0.875 168 A CB -0.140 18.867 19.000 0.011 0.000 0.929 168 A HN 0.364 nan 8.150 nan 0.000 0.502 169 S N -1.602 114.099 115.700 0.001 0.000 2.627 169 S HA 0.661 5.129 4.470 -0.002 0.000 0.283 169 S C -0.616 173.968 174.600 -0.026 0.000 1.127 169 S CA -0.678 57.519 58.200 -0.005 0.000 0.863 169 S CB 1.384 64.589 63.200 0.008 0.000 1.121 169 S HN 0.163 nan 8.310 nan 0.000 0.479 170 V N 1.534 121.431 119.914 -0.028 0.000 2.614 170 V HA 0.508 4.626 4.120 -0.002 0.000 0.291 170 V C 1.401 177.480 176.094 -0.024 0.000 1.049 170 V CA 0.484 62.760 62.300 -0.040 0.000 1.038 170 V CB 1.071 32.872 31.823 -0.036 0.000 0.980 170 V HN 1.205 nan 8.190 nan 0.000 0.481 171 G N 1.831 110.618 108.800 -0.022 0.000 3.159 171 G HA2 0.584 4.543 3.960 -0.002 0.000 0.232 171 G HA3 0.584 4.543 3.960 -0.002 0.000 0.232 171 G C 0.482 175.440 174.900 0.096 0.000 1.116 171 G CA 0.560 45.709 45.100 0.081 0.000 0.767 171 G HN 1.388 nan 8.290 nan 0.000 0.547 172 G N -0.484 108.318 108.800 0.003 0.000 2.293 172 G HA2 0.443 4.402 3.960 -0.002 0.000 0.282 172 G HA3 0.443 4.402 3.960 -0.002 0.000 0.282 172 G C -0.677 174.211 174.900 -0.020 0.000 1.299 172 G CA 0.065 45.147 45.100 -0.030 0.000 1.018 172 G HN 1.309 nan 8.290 nan 0.000 0.478 173 S N -1.560 114.139 115.700 -0.000 0.000 2.550 173 S HA 0.734 5.203 4.470 -0.002 0.000 0.270 173 S C -0.687 173.957 174.600 0.074 0.000 1.145 173 S CA -0.085 58.134 58.200 0.031 0.000 0.852 173 S CB 2.042 65.263 63.200 0.035 0.000 1.119 173 S HN 1.607 nan 8.310 nan 0.000 0.465 174 M N 3.249 122.895 119.600 0.076 0.000 2.085 174 M HA 0.520 4.999 4.480 -0.002 0.000 0.309 174 M C -1.911 174.470 176.300 0.136 0.000 0.947 174 M CA -0.817 54.546 55.300 0.105 0.000 0.918 174 M CB 0.579 33.208 32.600 0.048 0.000 1.504 174 M HN 0.637 nan 8.290 nan 0.000 0.420 175 I N 6.868 127.548 120.570 0.182 0.000 2.297 175 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 175 I C -0.231 176.019 176.117 0.221 0.000 1.033 175 I CA -0.424 60.983 61.300 0.178 0.000 1.253 175 I CB 0.633 38.744 38.000 0.185 0.000 1.396 175 I HN 0.763 nan 8.210 nan 0.000 0.476 176 I N 5.481 126.180 120.570 0.216 0.000 2.312 176 I HA 0.372 4.540 4.170 -0.002 0.000 0.291 176 I C 1.135 177.404 176.117 0.253 0.000 1.031 176 I CA 0.076 61.556 61.300 0.300 0.000 1.293 176 I CB 1.138 39.295 38.000 0.261 0.000 1.403 176 I HN 0.874 nan 8.210 nan 0.000 0.484 177 G N 3.960 112.952 108.800 0.320 0.000 2.159 177 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.227 177 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.227 177 G C 0.193 175.188 174.900 0.158 0.000 0.986 177 G CA -0.246 44.989 45.100 0.225 0.000 0.651 177 G HN 1.171 nan 8.290 nan 0.000 0.523 178 G N -1.233 107.656 108.800 0.148 0.000 2.348 178 G HA2 0.613 4.572 3.960 -0.002 0.000 0.296 178 G HA3 0.613 4.572 3.960 -0.002 0.000 0.296 178 G C -1.494 173.456 174.900 0.083 0.000 1.258 178 G CA -0.257 44.901 45.100 0.097 0.000 0.868 178 G HN 0.818 nan 8.290 nan 0.000 0.488 179 I N 0.471 121.078 120.570 0.062 0.000 2.689 179 I HA 0.441 4.610 4.170 -0.002 0.000 0.299 179 I C -1.463 174.660 176.117 0.010 0.000 1.059 179 I CA -0.736 60.614 61.300 0.084 0.000 1.055 179 I CB 2.573 40.585 38.000 0.021 0.000 1.243 179 I HN 0.389 nan 8.210 nan 0.000 0.425 180 D N 4.049 124.492 120.400 0.071 0.000 2.505 180 D HA 0.215 4.854 4.640 -0.002 0.000 0.250 180 D C 0.804 177.037 176.300 -0.111 0.000 1.164 180 D CA -0.358 53.602 54.000 -0.066 0.000 0.870 180 D CB 0.923 41.716 40.800 -0.012 0.000 1.160 180 D HN 0.541 nan 8.370 nan 0.000 0.549 181 H N 1.619 120.749 119.070 0.099 0.000 2.492 181 H HA -0.128 4.427 4.556 -0.002 0.000 0.296 181 H C 1.836 176.963 175.328 -0.335 0.000 1.095 181 H CA 1.420 57.389 56.048 -0.131 0.000 1.281 181 H CB 0.086 29.764 29.762 -0.140 0.000 1.374 181 H HN 0.390 nan 8.280 nan 0.000 0.545 182 S N 0.422 116.055 115.700 -0.111 0.000 2.555 182 S HA 0.009 4.478 4.470 -0.002 0.000 0.230 182 S C 1.908 176.400 174.600 -0.181 0.000 0.978 182 S CA 0.167 58.286 58.200 -0.135 0.000 0.934 182 S CB -0.427 62.727 63.200 -0.078 0.000 0.766 182 S HN 0.296 nan 8.310 nan 0.000 0.533 183 L N 0.169 121.233 121.223 -0.265 0.000 2.567 183 L HA 0.316 4.655 4.340 -0.002 0.000 0.225 183 L C 0.494 177.230 176.870 -0.222 0.000 1.119 183 L CA -0.176 54.446 54.840 -0.363 0.000 0.871 183 L CB -0.238 41.352 42.059 -0.783 0.000 1.036 183 L HN 0.573 nan 8.230 nan 0.000 0.459 184 Y N -2.380 117.748 120.300 -0.286 0.000 2.677 184 Y HA 0.732 5.280 4.550 -0.002 0.000 0.334 184 Y C -0.352 175.545 175.900 -0.005 0.000 1.154 184 Y CA -1.627 56.422 58.100 -0.086 0.000 1.070 184 Y CB 0.855 39.328 38.460 0.021 0.000 1.294 184 Y HN -0.122 nan 8.280 nan 0.000 0.475 185 T N -1.505 113.126 114.554 0.128 0.000 2.901 185 T HA 0.762 5.110 4.350 -0.002 0.000 0.293 185 T C 0.290 175.092 174.700 0.169 0.000 1.084 185 T CA -0.324 61.791 62.100 0.025 0.000 1.008 185 T CB 1.096 69.985 68.868 0.035 0.000 1.170 185 T HN 2.317 nan 8.240 nan 0.000 0.509 186 G N 1.584 110.446 108.800 0.103 0.000 2.697 186 G HA2 0.056 4.015 3.960 -0.002 0.000 0.240 186 G HA3 0.056 4.015 3.960 -0.002 0.000 0.240 186 G C -0.057 174.989 174.900 0.244 0.000 1.346 186 G CA -0.197 44.996 45.100 0.154 0.000 0.887 186 G HN 1.973 nan 8.290 nan 0.000 0.569 187 S N -1.183 114.649 115.700 0.219 0.000 2.722 187 S HA 0.783 5.252 4.470 -0.002 0.000 0.292 187 S C 0.024 174.680 174.600 0.093 0.000 1.135 187 S CA -0.879 57.424 58.200 0.171 0.000 1.003 187 S CB 1.968 65.171 63.200 0.006 0.000 1.067 187 S HN 0.896 nan 8.310 nan 0.000 0.546 188 L N 1.187 122.348 121.223 -0.103 0.000 2.264 188 L HA 0.418 4.757 4.340 -0.002 0.000 0.289 188 L C -1.206 175.336 176.870 -0.546 0.000 1.044 188 L CA -0.389 54.243 54.840 -0.347 0.000 0.807 188 L CB 0.534 42.308 42.059 -0.475 0.000 1.192 188 L HN 0.701 nan 8.230 nan 0.000 0.425 189 W N 2.891 123.795 121.300 -0.661 0.000 2.520 189 W HA 0.434 5.093 4.660 -0.002 0.000 0.323 189 W C -0.607 175.339 176.519 -0.956 0.000 1.062 189 W CA -0.136 56.669 57.345 -0.901 0.000 1.215 189 W CB 1.074 29.603 29.460 -1.552 0.000 1.340 189 W HN 0.229 nan 8.180 nan 0.000 0.516 190 Y N 1.618 121.774 120.300 -0.240 0.000 2.387 190 Y HA 0.512 5.061 4.550 -0.002 0.000 0.336 190 Y C 0.613 176.728 175.900 0.358 0.000 1.067 190 Y CA -0.664 57.449 58.100 0.022 0.000 1.114 190 Y CB 2.104 40.540 38.460 -0.041 0.000 1.208 190 Y HN 0.170 nan 8.280 nan 0.000 0.458 191 T N 4.199 119.097 114.554 0.574 0.000 2.912 191 T HA 0.549 4.898 4.350 -0.002 0.000 0.288 191 T C -2.903 171.987 174.700 0.317 0.000 1.030 191 T CA -2.707 59.690 62.100 0.495 0.000 1.020 191 T CB 1.305 70.416 68.868 0.406 0.000 1.056 191 T HN 0.244 nan 8.240 nan 0.000 0.480 192 P HA 0.376 nan 4.420 nan 0.000 0.279 192 P C -0.616 176.799 177.300 0.191 0.000 1.239 192 P CA -0.348 62.863 63.100 0.184 0.000 0.789 192 P CB 0.373 32.161 31.700 0.146 0.000 0.933 193 I N 3.681 124.366 120.570 0.192 0.000 2.363 193 I HA 0.134 4.302 4.170 -0.002 0.000 0.292 193 I C 1.991 178.219 176.117 0.186 0.000 1.075 193 I CA -0.023 61.419 61.300 0.235 0.000 1.333 193 I CB 0.421 38.592 38.000 0.284 0.000 1.415 193 I HN 0.446 nan 8.210 nan 0.000 0.502 194 R N 5.436 126.058 120.500 0.202 0.000 2.083 194 R HA -0.012 4.326 4.340 -0.002 0.000 0.237 194 R C 0.789 177.166 176.300 0.128 0.000 1.137 194 R CA 1.413 57.612 56.100 0.165 0.000 0.951 194 R CB 0.302 30.719 30.300 0.196 0.000 0.851 194 R HN 0.537 nan 8.270 nan 0.000 0.434 195 R N 0.196 120.809 120.500 0.188 0.000 2.626 195 R HA 0.120 4.459 4.340 -0.002 0.000 0.274 195 R C -1.550 174.856 176.300 0.177 0.000 1.031 195 R CA -0.433 55.717 56.100 0.083 0.000 0.898 195 R CB 1.848 32.108 30.300 -0.067 0.000 1.222 195 R HN 0.132 nan 8.270 nan 0.000 0.455 196 E N 4.385 124.525 120.200 -0.100 0.000 1.856 196 E HA 0.084 4.433 4.350 -0.002 0.000 0.263 196 E C 0.006 176.541 176.600 -0.109 0.000 1.137 196 E CA 0.005 56.120 56.400 -0.476 0.000 1.007 196 E CB 0.292 29.331 29.700 -1.101 0.000 1.117 196 E HN 0.474 nan 8.360 nan 0.000 0.438 197 W N 1.789 123.047 121.300 -0.070 0.000 4.757 197 W HA 0.180 4.838 4.660 -0.002 0.000 0.172 197 W C -0.412 176.077 176.519 -0.049 0.000 3.206 197 W CA -0.197 57.119 57.345 -0.049 0.000 1.735 197 W CB -0.370 29.024 29.460 -0.110 0.000 1.720 197 W HN 0.055 nan 8.180 nan 0.000 0.705 198 Y N 0.544 120.584 120.300 -0.434 0.000 2.418 198 Y HA 0.390 4.939 4.550 -0.002 0.000 0.327 198 Y C -0.259 175.585 175.900 -0.093 0.000 1.309 198 Y CA -0.723 57.153 58.100 -0.374 0.000 1.423 198 Y CB 0.163 38.256 38.460 -0.612 0.000 1.423 198 Y HN -0.180 nan 8.280 nan 0.000 0.532 199 Y N 1.068 121.563 120.300 0.325 0.000 2.636 199 Y HA 0.133 4.682 4.550 -0.002 0.000 0.341 199 Y C 0.338 176.405 175.900 0.278 0.000 1.169 199 Y CA -0.302 58.017 58.100 0.365 0.000 1.498 199 Y CB -0.060 38.641 38.460 0.401 0.000 1.362 199 Y HN 0.414 nan 8.280 nan 0.000 0.494 200 E N 3.121 123.555 120.200 0.390 0.000 2.283 200 E HA 0.509 4.858 4.350 -0.002 0.000 0.278 200 E C -0.864 175.911 176.600 0.292 0.000 1.027 200 E CA -0.603 55.994 56.400 0.329 0.000 0.843 200 E CB 0.945 30.930 29.700 0.475 0.000 1.062 200 E HN 0.432 nan 8.360 nan 0.000 0.401 201 V N 1.455 121.504 119.914 0.225 0.000 3.167 201 V HA 0.635 4.753 4.120 -0.002 0.000 0.310 201 V C -0.595 175.583 176.094 0.140 0.000 1.207 201 V CA -1.003 61.406 62.300 0.182 0.000 1.059 201 V CB 1.713 33.636 31.823 0.167 0.000 1.079 201 V HN 0.626 nan 8.190 nan 0.000 0.446 202 I N 1.602 122.232 120.570 0.100 0.000 2.418 202 I HA 0.490 4.658 4.170 -0.002 0.000 0.287 202 I C -0.851 175.280 176.117 0.023 0.000 1.008 202 I CA -0.454 60.897 61.300 0.084 0.000 1.104 202 I CB 1.945 40.003 38.000 0.097 0.000 1.264 202 I HN 0.512 nan 8.210 nan 0.000 0.438 203 I N 6.600 127.192 120.570 0.037 0.000 2.342 203 I HA 0.120 4.289 4.170 -0.002 0.000 0.291 203 I C 1.112 177.270 176.117 0.068 0.000 1.010 203 I CA -0.250 61.040 61.300 -0.017 0.000 1.308 203 I CB 1.705 39.685 38.000 -0.033 0.000 1.400 203 I HN 0.489 nan 8.210 nan 0.000 0.488 204 V N 2.916 122.837 119.914 0.011 0.000 3.661 204 V HA 0.407 4.526 4.120 -0.002 0.000 0.271 204 V C 0.528 176.648 176.094 0.044 0.000 1.315 204 V CA 0.092 62.428 62.300 0.059 0.000 1.072 204 V CB -0.117 31.707 31.823 0.002 0.000 0.830 204 V HN 0.877 nan 8.190 nan 0.000 0.443 205 R N -0.431 120.007 120.500 -0.104 0.000 2.728 205 R HA 0.624 4.962 4.340 -0.002 0.000 0.259 205 R C -2.542 173.537 176.300 -0.370 0.000 1.057 205 R CA -0.353 55.606 56.100 -0.236 0.000 0.908 205 R CB 2.456 32.446 30.300 -0.518 0.000 1.259 205 R HN 0.052 nan 8.270 nan 0.000 0.472 206 V N 2.662 122.302 119.914 -0.457 0.000 2.638 206 V HA 0.509 4.628 4.120 -0.002 0.000 0.306 206 V C -0.724 175.289 176.094 -0.135 0.000 1.052 206 V CA -0.723 61.367 62.300 -0.352 0.000 0.885 206 V CB 1.996 33.461 31.823 -0.597 0.000 0.999 206 V HN 0.778 nan 8.190 nan 0.000 0.424 207 E N 4.036 124.210 120.200 -0.044 0.000 2.288 207 E HA 0.616 4.965 4.350 -0.002 0.000 0.268 207 E C -1.507 175.098 176.600 0.010 0.000 0.885 207 E CA -0.842 55.556 56.400 -0.002 0.000 0.767 207 E CB 2.708 32.438 29.700 0.051 0.000 1.220 207 E HN 0.392 nan 8.360 nan 0.000 0.427 208 I N 2.507 123.091 120.570 0.023 0.000 2.411 208 I HA 0.197 4.365 4.170 -0.002 0.000 0.284 208 I C 0.106 176.261 176.117 0.064 0.000 1.012 208 I CA -0.306 61.025 61.300 0.051 0.000 1.119 208 I CB 0.569 38.594 38.000 0.043 0.000 1.261 208 I HN 0.773 nan 8.210 nan 0.000 0.448 209 N N 4.702 123.455 118.700 0.088 0.000 2.727 209 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 209 N C 1.156 176.700 175.510 0.056 0.000 1.048 209 N CA 0.620 53.719 53.050 0.082 0.000 0.714 209 N CB -0.381 38.158 38.487 0.087 0.000 0.959 209 N HN 1.150 nan 8.380 nan 0.000 0.544 210 G N -0.210 108.620 108.800 0.049 0.000 2.212 210 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.266 210 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.266 210 G C -0.118 174.794 174.900 0.021 0.000 0.978 210 G CA 0.708 45.831 45.100 0.039 0.000 0.632 210 G HN 0.608 nan 8.290 nan 0.000 0.537 211 Q N 1.006 120.817 119.800 0.018 0.000 2.349 211 Q HA 0.433 4.772 4.340 -0.002 0.000 0.254 211 Q C -0.433 175.562 176.000 -0.007 0.000 0.980 211 Q CA -0.712 55.093 55.803 0.004 0.000 0.924 211 Q CB 0.561 29.304 28.738 0.008 0.000 1.209 211 Q HN 0.213 nan 8.270 nan 0.000 0.445 212 D N 3.802 124.187 120.400 -0.026 0.000 2.520 212 D HA -0.118 4.520 4.640 -0.002 0.000 0.243 212 D C 0.738 177.035 176.300 -0.005 0.000 1.160 212 D CA 0.132 54.109 54.000 -0.038 0.000 0.877 212 D CB 0.834 41.599 40.800 -0.058 0.000 1.150 212 D HN 0.618 nan 8.370 nan 0.000 0.494 213 L N 4.339 125.573 121.223 0.019 0.000 2.191 213 L HA -0.050 4.289 4.340 -0.002 0.000 0.212 213 L C 1.533 178.446 176.870 0.071 0.000 1.103 213 L CA 1.253 56.128 54.840 0.059 0.000 0.769 213 L CB -0.752 41.376 42.059 0.114 0.000 0.908 213 L HN 0.772 nan 8.230 nan 0.000 0.438 214 K N -0.414 120.031 120.400 0.076 0.000 3.096 214 K HA -0.224 4.095 4.320 -0.002 0.000 0.266 214 K C -0.277 176.325 176.600 0.003 0.000 1.043 214 K CA 0.424 56.730 56.287 0.032 0.000 0.758 214 K CB -0.973 31.525 32.500 -0.003 0.000 1.260 214 K HN 0.329 nan 8.250 nan 0.000 0.481 215 M N 0.236 119.835 119.600 -0.002 0.000 2.654 215 M HA 0.169 4.648 4.480 -0.002 0.000 0.310 215 M C 0.156 176.279 176.300 -0.294 0.000 1.211 215 M CA -0.919 54.274 55.300 -0.179 0.000 0.947 215 M CB 0.897 33.323 32.600 -0.290 0.000 1.647 215 M HN 0.084 nan 8.290 nan 0.000 0.481 216 D N 0.909 121.145 120.400 -0.273 0.000 2.434 216 D HA -0.004 4.635 4.640 -0.002 0.000 0.252 216 D C 1.104 177.166 176.300 -0.396 0.000 1.185 216 D CA -0.309 53.551 54.000 -0.233 0.000 0.886 216 D CB 0.898 41.596 40.800 -0.169 0.000 1.148 216 D HN 0.760 nan 8.370 nan 0.000 0.483 217 C N 3.659 122.797 119.300 -0.271 0.000 2.409 217 C HA -0.055 4.403 4.460 -0.002 0.000 0.288 217 C C 2.079 176.983 174.990 -0.144 0.000 1.395 217 C CA 0.105 58.988 59.018 -0.225 0.000 1.792 217 C CB -0.802 26.973 27.740 0.059 0.000 1.847 217 C HN 0.647 nan 8.230 nan 0.000 0.534 218 K N 0.736 121.073 120.400 -0.104 0.000 2.211 218 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 218 K C 2.184 178.773 176.600 -0.018 0.000 1.050 218 K CA 1.284 57.576 56.287 0.009 0.000 0.945 218 K CB -0.107 32.420 32.500 0.044 0.000 0.732 218 K HN 0.573 nan 8.250 nan 0.000 0.451 219 E N 0.023 120.107 120.200 -0.193 0.000 2.106 219 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 219 E C 1.792 178.389 176.600 -0.004 0.000 0.984 219 E CA 1.263 57.567 56.400 -0.160 0.000 0.806 219 E CB -0.240 29.283 29.700 -0.295 0.000 0.750 219 E HN 0.537 nan 8.360 nan 0.000 0.458 220 Y N 0.934 121.265 120.300 0.051 0.000 2.352 220 Y HA -0.061 4.488 4.550 -0.002 0.000 0.292 220 Y C 1.503 177.434 175.900 0.051 0.000 1.136 220 Y CA 0.465 58.590 58.100 0.040 0.000 1.227 220 Y CB 0.137 38.606 38.460 0.014 0.000 0.991 220 Y HN 0.036 nan 8.280 nan 0.000 0.545 221 N N -0.929 117.899 118.700 0.213 0.000 2.282 221 N HA -0.043 4.696 4.740 -0.002 0.000 0.240 221 N C -0.708 174.890 175.510 0.146 0.000 1.182 221 N CA -0.162 52.989 53.050 0.169 0.000 0.874 221 N CB 0.098 38.697 38.487 0.187 0.000 1.126 221 N HN 0.177 nan 8.380 nan 0.000 0.516 222 Y N 2.896 123.157 120.300 -0.066 0.000 2.784 222 Y HA -0.008 4.541 4.550 -0.002 0.000 0.355 222 Y C 0.916 176.619 175.900 -0.328 0.000 1.198 222 Y CA 0.531 58.456 58.100 -0.290 0.000 1.588 222 Y CB -0.549 37.757 38.460 -0.256 0.000 1.220 222 Y HN 0.350 nan 8.280 nan 0.000 0.517 223 D N 1.912 121.968 120.400 -0.573 0.000 3.196 223 D HA -0.186 4.453 4.640 -0.002 0.000 0.237 223 D C -0.927 175.416 176.300 0.072 0.000 0.807 223 D CA 1.444 55.212 54.000 -0.386 0.000 2.019 223 D CB -1.127 39.370 40.800 -0.505 0.000 1.261 223 D HN 0.690 nan 8.370 nan 0.000 0.608 224 K N -1.263 119.148 120.400 0.020 0.000 2.842 224 K HA 0.690 5.009 4.320 -0.002 0.000 0.293 224 K C -1.796 174.823 176.600 0.032 0.000 1.068 224 K CA -0.862 55.496 56.287 0.119 0.000 0.827 224 K CB 1.392 33.989 32.500 0.161 0.000 1.524 224 K HN 0.067 nan 8.250 nan 0.000 0.368 225 S N 0.643 116.379 115.700 0.059 0.000 2.614 225 S HA 0.629 5.098 4.470 -0.002 0.000 0.288 225 S C -0.744 173.874 174.600 0.031 0.000 1.137 225 S CA -0.858 57.359 58.200 0.028 0.000 0.992 225 S CB 0.664 63.902 63.200 0.064 0.000 1.026 225 S HN 0.577 nan 8.310 nan 0.000 0.486 226 I N -0.648 119.911 120.570 -0.019 0.000 3.002 226 I HA 0.812 4.980 4.170 -0.002 0.000 0.310 226 I C -1.229 174.950 176.117 0.104 0.000 1.087 226 I CA -1.267 60.050 61.300 0.030 0.000 1.017 226 I CB 1.861 39.773 38.000 -0.146 0.000 1.226 226 I HN 0.261 nan 8.210 nan 0.000 0.443 227 V N 2.872 122.919 119.914 0.223 0.000 2.333 227 V HA 0.346 4.465 4.120 -0.002 0.000 0.274 227 V C -0.856 175.397 176.094 0.264 0.000 1.028 227 V CA 0.041 62.495 62.300 0.257 0.000 0.851 227 V CB 0.729 32.733 31.823 0.302 0.000 1.000 227 V HN 0.710 nan 8.190 nan 0.000 0.456 228 D N 3.222 123.720 120.400 0.164 0.000 2.420 228 D HA 0.201 4.839 4.640 -0.002 0.000 0.255 228 D C 1.077 177.422 176.300 0.074 0.000 1.185 228 D CA -0.193 53.872 54.000 0.109 0.000 0.904 228 D CB 1.876 42.705 40.800 0.048 0.000 1.102 228 D HN 0.493 nan 8.370 nan 0.000 0.534 229 S N 1.323 117.054 115.700 0.051 0.000 2.607 229 S HA 0.065 4.534 4.470 -0.002 0.000 0.224 229 S C 1.595 176.195 174.600 -0.001 0.000 0.969 229 S CA 0.391 58.606 58.200 0.026 0.000 0.927 229 S CB 0.216 63.406 63.200 -0.017 0.000 0.772 229 S HN 0.372 nan 8.310 nan 0.000 0.533 230 G N 0.127 108.909 108.800 -0.031 0.000 3.126 230 G HA2 0.307 4.266 3.960 -0.002 0.000 0.224 230 G HA3 0.307 4.266 3.960 -0.002 0.000 0.224 230 G C 0.032 174.892 174.900 -0.067 0.000 1.142 230 G CA -0.163 44.882 45.100 -0.091 0.000 0.759 230 G HN 0.460 nan 8.290 nan 0.000 0.550 231 T N 0.331 114.874 114.554 -0.018 0.000 2.807 231 T HA 0.360 4.709 4.350 -0.002 0.000 0.279 231 T C 1.379 176.088 174.700 0.016 0.000 0.993 231 T CA -0.346 61.748 62.100 -0.009 0.000 0.970 231 T CB 1.920 70.781 68.868 -0.013 0.000 0.950 231 T HN -0.013 nan 8.240 nan 0.000 0.441 232 T N 3.238 117.800 114.554 0.014 0.000 2.708 232 T HA -0.042 4.307 4.350 -0.002 0.000 0.266 232 T C 1.065 175.777 174.700 0.021 0.000 1.037 232 T CA 1.060 63.178 62.100 0.030 0.000 1.146 232 T CB -0.078 68.802 68.868 0.020 0.000 0.865 232 T HN 0.437 nan 8.240 nan 0.000 0.435 233 N N 0.752 119.446 118.700 -0.010 0.000 2.458 233 N HA 0.336 5.075 4.740 -0.002 0.000 0.271 233 N C -0.801 174.693 175.510 -0.025 0.000 1.210 233 N CA -0.657 52.372 53.050 -0.035 0.000 0.978 233 N CB 0.475 38.913 38.487 -0.082 0.000 1.206 233 N HN 0.137 nan 8.380 nan 0.000 0.536 234 L N 1.531 122.730 121.223 -0.040 0.000 2.268 234 L HA 0.296 4.635 4.340 -0.002 0.000 0.289 234 L C -0.291 176.551 176.870 -0.047 0.000 1.064 234 L CA -0.354 54.473 54.840 -0.021 0.000 0.824 234 L CB -0.014 42.036 42.059 -0.015 0.000 1.202 234 L HN 0.272 nan 8.230 nan 0.000 0.433 235 R N 6.156 126.628 120.500 -0.046 0.000 2.346 235 R HA 0.613 4.952 4.340 -0.002 0.000 0.311 235 R C -1.138 175.143 176.300 -0.031 0.000 0.983 235 R CA -0.722 55.334 56.100 -0.073 0.000 0.880 235 R CB 1.832 32.076 30.300 -0.092 0.000 1.100 235 R HN 0.597 nan 8.270 nan 0.000 0.453 236 L N 3.842 125.062 121.223 -0.006 0.000 2.365 236 L HA 0.461 4.800 4.340 -0.002 0.000 0.273 236 L C -2.334 174.583 176.870 0.077 0.000 1.000 236 L CA -2.702 52.186 54.840 0.081 0.000 0.819 236 L CB 2.188 44.371 42.059 0.207 0.000 1.284 236 L HN 0.248 nan 8.230 nan 0.000 0.418 237 P HA -0.055 nan 4.420 nan 0.000 0.264 237 P C 0.354 177.743 177.300 0.148 0.000 1.179 237 P CA 0.029 63.177 63.100 0.079 0.000 0.763 237 P CB 0.677 32.452 31.700 0.125 0.000 0.806 238 K N 3.696 124.171 120.400 0.126 0.000 2.071 238 K HA -0.298 4.021 4.320 -0.002 0.000 0.217 238 K C 1.564 178.283 176.600 0.198 0.000 1.054 238 K CA 2.124 58.514 56.287 0.172 0.000 0.937 238 K CB -0.194 32.381 32.500 0.125 0.000 0.719 238 K HN 0.247 nan 8.250 nan 0.000 0.454 239 K N -0.116 120.370 120.400 0.144 0.000 2.032 239 K HA -0.126 4.192 4.320 -0.002 0.000 0.209 239 K C 2.038 178.700 176.600 0.105 0.000 1.048 239 K CA 1.712 58.056 56.287 0.095 0.000 0.927 239 K CB -0.079 32.444 32.500 0.038 0.000 0.712 239 K HN 0.041 nan 8.250 nan 0.000 0.441 240 V N 0.921 120.924 119.914 0.148 0.000 2.407 240 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 240 V C 1.955 178.152 176.094 0.171 0.000 1.055 240 V CA 1.594 64.003 62.300 0.182 0.000 1.049 240 V CB -0.528 31.453 31.823 0.264 0.000 0.662 240 V HN 0.243 nan 8.190 nan 0.000 0.455 241 F N 1.388 121.380 119.950 0.069 0.000 2.134 241 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 241 F C 2.318 178.151 175.800 0.056 0.000 1.097 241 F CA 1.922 59.960 58.000 0.063 0.000 1.264 241 F CB -0.213 38.823 39.000 0.061 0.000 1.001 241 F HN 0.221 nan 8.300 nan 0.000 0.479 242 E N 0.116 120.287 120.200 -0.048 0.000 2.106 242 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 242 E C 2.388 178.878 176.600 -0.183 0.000 0.984 242 E CA 0.951 57.253 56.400 -0.163 0.000 0.806 242 E CB -0.400 29.295 29.700 -0.008 0.000 0.750 242 E HN 0.480 nan 8.360 nan 0.000 0.458 243 A N 1.609 124.376 122.820 -0.088 0.000 1.873 243 A HA -0.098 4.220 4.320 -0.002 0.000 0.215 243 A C 2.406 179.928 177.584 -0.104 0.000 1.186 243 A CA 1.641 53.637 52.037 -0.068 0.000 0.616 243 A CB -0.686 18.314 19.000 0.000 0.000 0.823 243 A HN 0.287 nan 8.150 nan 0.000 0.442 244 A N -0.521 122.235 122.820 -0.106 0.000 1.865 244 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 244 A C 2.228 179.702 177.584 -0.183 0.000 1.191 244 A CA 1.929 53.903 52.037 -0.104 0.000 0.623 244 A CB -1.087 17.883 19.000 -0.050 0.000 0.826 244 A HN 0.433 nan 8.150 nan 0.000 0.444 245 V N 0.289 119.980 119.914 -0.372 0.000 2.407 245 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 245 V C 2.534 178.364 176.094 -0.441 0.000 1.055 245 V CA 2.389 64.419 62.300 -0.450 0.000 1.049 245 V CB -0.674 30.743 31.823 -0.677 0.000 0.662 245 V HN 0.689 nan 8.190 nan 0.000 0.455 246 K N -0.107 120.097 120.400 -0.327 0.000 2.026 246 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 246 K C 2.498 178.982 176.600 -0.195 0.000 1.048 246 K CA 1.862 57.995 56.287 -0.256 0.000 0.929 246 K CB -0.315 32.082 32.500 -0.172 0.000 0.713 246 K HN 0.402 nan 8.250 nan 0.000 0.439 247 S N 0.334 115.952 115.700 -0.136 0.000 2.383 247 S HA -0.061 4.408 4.470 -0.002 0.000 0.227 247 S C 1.888 176.463 174.600 -0.042 0.000 1.026 247 S CA 1.007 59.164 58.200 -0.072 0.000 0.981 247 S CB -0.207 62.970 63.200 -0.038 0.000 0.818 247 S HN 0.340 nan 8.310 nan 0.000 0.472 248 I N 1.010 121.551 120.570 -0.047 0.000 2.315 248 I HA -0.135 4.034 4.170 -0.002 0.000 0.248 248 I C 2.554 178.699 176.117 0.047 0.000 1.117 248 I CA 1.062 62.411 61.300 0.083 0.000 1.404 248 I CB -0.221 37.892 38.000 0.188 0.000 1.071 248 I HN 0.233 nan 8.210 nan 0.000 0.419 249 K N 0.935 121.184 120.400 -0.251 0.000 2.026 249 K HA -0.147 4.171 4.320 -0.002 0.000 0.208 249 K C 2.311 178.875 176.600 -0.061 0.000 1.048 249 K CA 1.552 57.682 56.287 -0.261 0.000 0.929 249 K CB -0.292 31.900 32.500 -0.513 0.000 0.713 249 K HN 0.299 nan 8.250 nan 0.000 0.439 250 A N 1.503 124.275 122.820 -0.081 0.000 1.908 250 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 250 A C 2.344 179.925 177.584 -0.006 0.000 1.181 250 A CA 1.981 53.993 52.037 -0.042 0.000 0.627 250 A CB -0.680 18.291 19.000 -0.048 0.000 0.818 250 A HN 0.358 nan 8.150 nan 0.000 0.445 251 A N -0.105 122.729 122.820 0.023 0.000 2.015 251 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 251 A C 2.114 179.713 177.584 0.025 0.000 1.163 251 A CA 1.859 53.921 52.037 0.041 0.000 0.646 251 A CB -0.566 18.486 19.000 0.087 0.000 0.806 251 A HN 1.025 nan 8.150 nan 0.000 0.448 252 S N -0.333 115.393 115.700 0.043 0.000 2.575 252 S HA 0.085 4.553 4.470 -0.002 0.000 0.237 252 S C 1.393 175.996 174.600 0.005 0.000 0.975 252 S CA 0.589 58.768 58.200 -0.035 0.000 0.960 252 S CB -0.383 62.787 63.200 -0.051 0.000 0.822 252 S HN 0.745 nan 8.310 nan 0.000 0.472 253 S N 2.159 117.859 115.700 -0.000 0.000 2.465 253 S HA -0.185 4.284 4.470 -0.002 0.000 0.241 253 S C 1.893 176.453 174.600 -0.067 0.000 1.000 253 S CA 1.490 59.675 58.200 -0.024 0.000 0.964 253 S CB -1.605 61.579 63.200 -0.028 0.000 0.763 253 S HN 0.769 nan 8.310 nan 0.000 0.512 254 T N -0.971 113.539 114.554 -0.074 0.000 3.025 254 T HA 0.090 4.439 4.350 -0.002 0.000 0.270 254 T C 0.429 175.056 174.700 -0.121 0.000 1.126 254 T CA 0.620 62.671 62.100 -0.082 0.000 1.105 254 T CB -0.374 68.452 68.868 -0.070 0.000 0.884 254 T HN 0.600 nan 8.240 nan 0.000 0.522 255 E N 0.476 120.565 120.200 -0.186 0.000 2.272 255 E HA 0.463 4.812 4.350 -0.002 0.000 0.269 255 E C -0.983 175.226 176.600 -0.653 0.000 0.877 255 E CA -1.061 55.114 56.400 -0.375 0.000 0.755 255 E CB 1.434 30.943 29.700 -0.318 0.000 1.192 255 E HN -0.011 nan 8.360 nan 0.000 0.422 256 K N 2.441 122.438 120.400 -0.672 0.000 2.244 256 K HA 0.488 4.807 4.320 -0.002 0.000 0.260 256 K C -0.919 175.263 176.600 -0.698 0.000 0.951 256 K CA -0.456 55.523 56.287 -0.514 0.000 0.826 256 K CB 0.791 33.172 32.500 -0.198 0.000 1.108 256 K HN 0.352 nan 8.250 nan 0.000 0.433 257 F N 2.862 122.888 119.950 0.126 0.000 2.522 257 F HA 0.396 4.922 4.527 -0.001 0.000 0.324 257 F C -1.573 174.313 175.800 0.144 0.000 1.077 257 F CA -2.247 55.737 58.000 -0.028 0.000 0.944 257 F CB 1.023 39.775 39.000 -0.413 0.000 1.175 257 F HN 0.327 nan 8.300 nan 0.000 0.468 258 P HA 0.013 nan 4.420 nan 0.000 0.268 258 P C -0.078 177.435 177.300 0.355 0.000 1.208 258 P CA 0.007 63.246 63.100 0.231 0.000 0.777 258 P CB 0.953 32.738 31.700 0.142 0.000 0.875 259 D N 1.912 122.502 120.400 0.317 0.000 2.158 259 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 259 D C 2.192 178.688 176.300 0.327 0.000 0.995 259 D CA 2.015 56.230 54.000 0.358 0.000 0.846 259 D CB -0.852 40.082 40.800 0.223 0.000 0.941 259 D HN 0.643 nan 8.370 nan 0.000 0.456 260 G N -0.300 108.641 108.800 0.235 0.000 2.448 260 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 260 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 260 G C 1.411 176.423 174.900 0.187 0.000 1.127 260 G CA 0.372 45.584 45.100 0.187 0.000 0.766 260 G HN 0.300 nan 8.290 nan 0.000 0.552 261 F N 0.365 120.325 119.950 0.017 0.000 2.113 261 F HA 0.027 4.552 4.527 -0.002 0.000 0.297 261 F C 2.183 177.905 175.800 -0.130 0.000 1.103 261 F CA 0.997 58.907 58.000 -0.150 0.000 1.248 261 F CB -0.335 38.430 39.000 -0.391 0.000 0.999 261 F HN 0.210 nan 8.300 nan 0.000 0.475 262 W N 0.609 121.872 121.300 -0.062 0.000 2.465 262 W HA -0.012 4.647 4.660 -0.002 0.000 0.268 262 W C 1.657 178.266 176.519 0.149 0.000 1.242 262 W CA 0.519 57.744 57.345 -0.199 0.000 1.248 262 W CB -0.461 28.962 29.460 -0.063 0.000 1.118 262 W HN -0.001 nan 8.180 nan 0.000 0.587 263 L N 0.286 121.698 121.223 0.314 0.000 2.592 263 L HA 0.321 4.660 4.340 -0.002 0.000 0.227 263 L C 1.859 178.827 176.870 0.163 0.000 1.127 263 L CA 0.531 55.532 54.840 0.268 0.000 0.884 263 L CB -0.814 41.367 42.059 0.203 0.000 1.065 263 L HN 0.208 nan 8.230 nan 0.000 0.457 264 G N 0.425 109.297 108.800 0.119 0.000 2.155 264 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 264 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 264 G C 0.750 175.682 174.900 0.053 0.000 0.983 264 G CA 0.704 45.837 45.100 0.054 0.000 0.676 264 G HN 0.512 nan 8.290 nan 0.000 0.528 265 E N -0.410 119.835 120.200 0.074 0.000 2.250 265 E HA 0.068 4.417 4.350 -0.002 0.000 0.192 265 E C 1.350 177.994 176.600 0.073 0.000 0.986 265 E CA 1.101 57.544 56.400 0.072 0.000 0.849 265 E CB 0.107 29.856 29.700 0.082 0.000 0.797 265 E HN 0.866 nan 8.360 nan 0.000 0.482 266 Q N 0.972 120.828 119.800 0.093 0.000 2.397 266 Q HA 0.418 4.757 4.340 -0.002 0.000 0.275 266 Q C -0.500 175.580 176.000 0.134 0.000 1.090 266 Q CA -0.875 54.984 55.803 0.094 0.000 0.809 266 Q CB 1.508 30.299 28.738 0.087 0.000 1.362 266 Q HN 0.070 nan 8.270 nan 0.000 0.431 267 L N -0.260 121.016 121.223 0.089 0.000 2.456 267 L HA 0.785 5.124 4.340 -0.002 0.000 0.257 267 L C -0.746 176.128 176.870 0.006 0.000 1.162 267 L CA -1.056 53.841 54.840 0.095 0.000 0.808 267 L CB 1.085 43.165 42.059 0.035 0.000 1.136 267 L HN 0.478 nan 8.230 nan 0.000 0.466 268 V N 0.499 120.357 119.914 -0.092 0.000 2.628 268 V HA 0.480 4.599 4.120 -0.002 0.000 0.306 268 V C -0.237 175.577 176.094 -0.467 0.000 1.045 268 V CA -0.314 61.712 62.300 -0.456 0.000 0.905 268 V CB 1.745 32.979 31.823 -0.982 0.000 0.997 268 V HN 1.004 nan 8.190 nan 0.000 0.436 269 c N 3.637 121.899 118.600 -0.563 0.000 2.563 269 c HA 0.704 5.273 4.570 -0.002 0.000 0.314 269 c C -0.839 172.966 174.090 -0.474 0.000 1.199 269 c CA -1.019 55.100 56.329 -0.350 0.000 1.564 269 c CB 1.523 43.928 42.510 -0.174 0.000 2.173 269 c HN 0.862 nan 8.230 nan 0.000 0.485 270 W N 0.964 122.285 121.300 0.035 0.000 2.950 270 W HA 0.401 5.060 4.660 -0.003 0.000 0.340 270 W C -0.438 176.092 176.519 0.018 0.000 1.139 270 W CA -0.512 56.847 57.345 0.023 0.000 1.188 270 W CB 1.120 30.587 29.460 0.012 0.000 1.426 270 W HN 0.686 nan 8.180 nan 0.000 0.531 271 Q N 1.244 121.193 119.800 0.248 0.000 2.349 271 Q HA 0.256 4.595 4.340 -0.002 0.000 0.287 271 Q C 0.481 176.564 176.000 0.140 0.000 1.044 271 Q CA 0.070 55.959 55.803 0.142 0.000 0.918 271 Q CB 0.550 29.352 28.738 0.106 0.000 1.242 271 Q HN 0.426 nan 8.270 nan 0.000 0.405 272 A N 2.011 124.888 122.820 0.096 0.000 2.589 272 A HA 0.161 4.480 4.320 -0.002 0.000 0.259 272 A C 1.386 179.020 177.584 0.083 0.000 1.000 272 A CA 0.949 53.035 52.037 0.082 0.000 0.847 272 A CB -1.059 17.970 19.000 0.048 0.000 0.885 272 A HN 1.103 nan 8.150 nan 0.000 0.508 273 G N 1.812 110.673 108.800 0.102 0.000 2.234 273 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 273 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 273 G C 1.014 175.956 174.900 0.070 0.000 0.987 273 G CA 1.265 46.422 45.100 0.095 0.000 0.625 273 G HN 2.258 nan 8.290 nan 0.000 0.532 274 T N -0.854 113.729 114.554 0.047 0.000 3.163 274 T HA 0.404 4.753 4.350 -0.002 0.000 0.252 274 T C 0.897 175.442 174.700 -0.258 0.000 1.056 274 T CA 0.959 63.039 62.100 -0.034 0.000 0.947 274 T CB 0.030 68.910 68.868 0.021 0.000 1.016 274 T HN 0.397 nan 8.240 nan 0.000 0.554 275 T N 6.074 120.414 114.554 -0.356 0.000 2.822 275 T HA 0.137 4.485 4.350 -0.002 0.000 0.288 275 T C -2.111 171.936 174.700 -1.087 0.000 0.991 275 T CA -0.552 60.932 62.100 -1.026 0.000 1.176 275 T CB 0.616 68.756 68.868 -1.213 0.000 0.951 275 T HN 0.292 nan 8.240 nan 0.000 0.526 276 P HA 0.103 nan 4.420 nan 0.000 0.230 276 P C 0.273 177.380 177.300 -0.322 0.000 1.791 276 P CA -0.373 62.392 63.100 -0.557 0.000 1.020 276 P CB -0.268 31.168 31.700 -0.441 0.000 1.977 277 W N 2.419 123.634 121.300 -0.142 0.000 2.305 277 W HA -0.300 4.359 4.660 -0.002 0.000 0.308 277 W C 2.205 178.770 176.519 0.078 0.000 1.226 277 W CA 1.655 58.983 57.345 -0.027 0.000 1.253 277 W CB -1.507 27.923 29.460 -0.049 0.000 1.146 277 W HN 0.307 nan 8.180 nan 0.000 0.507 278 N N 1.642 120.477 118.700 0.224 0.000 2.272 278 N HA -0.224 4.515 4.740 -0.002 0.000 0.185 278 N C 1.453 177.005 175.510 0.070 0.000 1.014 278 N CA 2.170 55.289 53.050 0.114 0.000 0.870 278 N CB -1.072 37.406 38.487 -0.014 0.000 0.975 278 N HN 0.440 nan 8.380 nan 0.000 0.433 279 I N -4.027 116.546 120.570 0.006 0.000 2.928 279 I HA 0.185 4.354 4.170 -0.002 0.000 0.266 279 I C -0.338 175.719 176.117 -0.100 0.000 1.234 279 I CA -0.069 61.173 61.300 -0.097 0.000 1.483 279 I CB -0.303 37.566 38.000 -0.219 0.000 1.097 279 I HN -0.156 nan 8.210 nan 0.000 0.455 280 F N 4.038 124.084 119.950 0.159 0.000 2.399 280 F HA 0.473 4.999 4.527 -0.001 0.000 0.342 280 F C -1.890 174.072 175.800 0.271 0.000 1.106 280 F CA -2.570 55.593 58.000 0.270 0.000 1.196 280 F CB 0.247 39.414 39.000 0.278 0.000 1.163 280 F HN -0.092 nan 8.300 nan 0.000 0.547 281 P HA 0.220 nan 4.420 nan 0.000 0.279 281 P C -0.796 176.755 177.300 0.417 0.000 1.252 281 P CA -0.307 63.008 63.100 0.358 0.000 0.811 281 P CB 1.604 33.468 31.700 0.272 0.000 1.035 282 V N -0.300 119.780 119.914 0.277 0.000 2.953 282 V HA 0.500 4.619 4.120 -0.002 0.000 0.304 282 V C 0.150 176.381 176.094 0.228 0.000 1.073 282 V CA -0.550 61.904 62.300 0.257 0.000 1.064 282 V CB 0.356 32.273 31.823 0.156 0.000 1.047 282 V HN 0.318 nan 8.190 nan 0.000 0.478 283 I N 2.150 122.845 120.570 0.208 0.000 2.466 283 I HA 0.448 4.617 4.170 -0.002 0.000 0.289 283 I C -0.202 175.941 176.117 0.044 0.000 1.026 283 I CA -0.148 61.220 61.300 0.114 0.000 1.078 283 I CB 2.074 40.133 38.000 0.098 0.000 1.249 283 I HN 0.695 nan 8.210 nan 0.000 0.429 284 S N 6.990 122.678 115.700 -0.019 0.000 2.454 284 S HA 0.656 5.125 4.470 -0.002 0.000 0.306 284 S C -0.480 174.022 174.600 -0.163 0.000 1.100 284 S CA -0.597 57.530 58.200 -0.122 0.000 1.087 284 S CB 1.320 64.426 63.200 -0.157 0.000 1.019 284 S HN 0.346 nan 8.310 nan 0.000 0.480 285 L N 3.560 124.618 121.223 -0.274 0.000 2.333 285 L HA 0.506 4.844 4.340 -0.002 0.000 0.280 285 L C -1.340 175.276 176.870 -0.423 0.000 1.004 285 L CA -0.804 53.864 54.840 -0.287 0.000 0.820 285 L CB 0.925 42.808 42.059 -0.294 0.000 1.247 285 L HN 0.606 nan 8.230 nan 0.000 0.416 286 Y N 3.811 123.848 120.300 -0.438 0.000 2.320 286 Y HA 0.505 5.054 4.550 -0.002 0.000 0.334 286 Y C 0.026 175.621 175.900 -0.508 0.000 1.055 286 Y CA -0.289 57.519 58.100 -0.488 0.000 1.143 286 Y CB 1.241 39.454 38.460 -0.412 0.000 1.193 286 Y HN 0.357 nan 8.280 nan 0.000 0.477 287 L N 4.280 125.109 121.223 -0.658 0.000 2.346 287 L HA 0.466 4.805 4.340 -0.002 0.000 0.274 287 L C -0.005 176.590 176.870 -0.458 0.000 1.007 287 L CA -0.996 53.465 54.840 -0.632 0.000 0.818 287 L CB 1.777 43.255 42.059 -0.968 0.000 1.284 287 L HN 0.620 nan 8.230 nan 0.000 0.424 288 M N 1.804 121.315 119.600 -0.149 0.000 2.260 288 M HA 0.145 4.624 4.480 -0.002 0.000 0.348 288 M C 0.576 176.964 176.300 0.146 0.000 1.342 288 M CA 0.382 55.692 55.300 0.018 0.000 1.040 288 M CB 0.590 33.228 32.600 0.063 0.000 1.810 288 M HN 0.732 nan 8.290 nan 0.000 0.453 289 G N 3.353 112.308 108.800 0.257 0.000 2.543 289 G HA2 0.198 4.156 3.960 -0.002 0.000 0.290 289 G HA3 0.198 4.156 3.960 -0.002 0.000 0.290 289 G C 0.129 175.213 174.900 0.306 0.000 1.310 289 G CA -0.402 44.964 45.100 0.443 0.000 1.025 289 G HN 0.895 nan 8.290 nan 0.000 0.502 290 E N -1.445 118.928 120.200 0.289 0.000 2.170 290 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 290 E C 0.626 177.306 176.600 0.133 0.000 0.981 290 E CA 0.190 56.696 56.400 0.177 0.000 0.830 290 E CB 0.234 30.009 29.700 0.125 0.000 0.775 290 E HN 0.098 nan 8.360 nan 0.000 0.470 291 V N 3.049 123.054 119.914 0.151 0.000 2.508 291 V HA -0.005 4.114 4.120 -0.002 0.000 0.281 291 V C 0.373 176.539 176.094 0.120 0.000 1.041 291 V CA 0.025 62.395 62.300 0.117 0.000 1.016 291 V CB 1.072 32.967 31.823 0.121 0.000 0.984 291 V HN 0.153 nan 8.190 nan 0.000 0.478 292 T N 6.221 120.827 114.554 0.088 0.000 2.923 292 T HA -0.046 4.303 4.350 -0.002 0.000 0.304 292 T C 1.107 175.859 174.700 0.086 0.000 1.044 292 T CA 0.414 62.561 62.100 0.079 0.000 1.141 292 T CB -0.242 68.660 68.868 0.057 0.000 1.023 292 T HN 0.878 nan 8.240 nan 0.000 0.533 293 N N 0.532 119.283 118.700 0.084 0.000 2.778 293 N HA -0.176 4.563 4.740 -0.002 0.000 0.249 293 N C -0.079 175.498 175.510 0.111 0.000 1.069 293 N CA 1.012 54.112 53.050 0.083 0.000 0.831 293 N CB -0.608 37.919 38.487 0.066 0.000 1.142 293 N HN 0.782 nan 8.380 nan 0.000 0.573 294 Q N 0.481 120.367 119.800 0.143 0.000 2.333 294 Q HA 0.533 4.872 4.340 -0.002 0.000 0.267 294 Q C -0.430 175.713 176.000 0.238 0.000 1.012 294 Q CA -0.432 55.488 55.803 0.194 0.000 0.824 294 Q CB 1.531 30.402 28.738 0.221 0.000 1.290 294 Q HN 0.324 nan 8.270 nan 0.000 0.449 295 S N 2.353 118.212 115.700 0.265 0.000 2.667 295 S HA 0.853 5.322 4.470 -0.002 0.000 0.292 295 S C -0.939 173.866 174.600 0.341 0.000 1.126 295 S CA -0.694 57.654 58.200 0.248 0.000 0.881 295 S CB 1.271 64.563 63.200 0.153 0.000 1.132 295 S HN 0.543 nan 8.310 nan 0.000 0.492 296 F N -0.979 119.016 119.950 0.075 0.000 2.650 296 F HA 0.889 5.415 4.527 -0.002 0.000 0.320 296 F C -0.694 174.921 175.800 -0.307 0.000 1.091 296 F CA -1.275 56.617 58.000 -0.180 0.000 0.962 296 F CB 1.342 39.922 39.000 -0.700 0.000 1.363 296 F HN 0.962 nan 8.300 nan 0.000 0.482 297 R N 2.087 122.376 120.500 -0.352 0.000 2.744 297 R HA 0.837 5.176 4.340 -0.002 0.000 0.279 297 R C -1.523 174.503 176.300 -0.457 0.000 0.977 297 R CA -0.953 54.681 56.100 -0.778 0.000 0.906 297 R CB 2.468 31.872 30.300 -1.492 0.000 1.197 297 R HN 0.992 nan 8.270 nan 0.000 0.463 298 I N -0.745 119.498 120.570 -0.544 0.000 2.474 298 I HA 0.559 4.728 4.170 -0.002 0.000 0.294 298 I C -1.112 174.861 176.117 -0.239 0.000 1.005 298 I CA -0.761 60.236 61.300 -0.505 0.000 1.113 298 I CB 2.558 39.924 38.000 -1.056 0.000 1.289 298 I HN 0.536 nan 8.210 nan 0.000 0.436 299 T N 7.249 121.833 114.554 0.050 0.000 2.841 299 T HA 0.603 4.952 4.350 -0.002 0.000 0.285 299 T C -0.058 174.780 174.700 0.230 0.000 0.991 299 T CA -0.463 61.697 62.100 0.100 0.000 0.966 299 T CB 1.518 70.400 68.868 0.023 0.000 0.962 299 T HN 0.648 nan 8.240 nan 0.000 0.438 300 I N 0.752 121.436 120.570 0.190 0.000 2.982 300 I HA 0.753 4.922 4.170 -0.002 0.000 0.312 300 I C -0.977 175.220 176.117 0.133 0.000 1.041 300 I CA -1.411 59.961 61.300 0.121 0.000 1.053 300 I CB 1.270 39.365 38.000 0.158 0.000 1.248 300 I HN 0.420 nan 8.210 nan 0.000 0.471 301 L N 1.140 122.394 121.223 0.051 0.000 2.298 301 L HA 0.535 4.874 4.340 -0.002 0.000 0.268 301 L C -1.710 175.017 176.870 -0.239 0.000 1.010 301 L CA -1.726 53.113 54.840 -0.001 0.000 0.812 301 L CB 1.508 43.533 42.059 -0.056 0.000 1.331 301 L HN 0.389 nan 8.230 nan 0.000 0.450 302 P HA -0.142 nan 4.420 nan 0.000 0.222 302 P C 0.920 177.908 177.300 -0.520 0.000 1.147 302 P CA 1.095 63.583 63.100 -1.020 0.000 0.790 302 P CB 0.303 31.779 31.700 -0.373 0.000 0.780 303 Q N -0.487 119.019 119.800 -0.490 0.000 2.364 303 Q HA -0.167 4.171 4.340 -0.002 0.000 0.209 303 Q C 2.168 178.022 176.000 -0.243 0.000 0.977 303 Q CA 1.467 56.912 55.803 -0.597 0.000 0.885 303 Q CB -0.447 27.842 28.738 -0.748 0.000 0.941 303 Q HN 0.291 nan 8.270 nan 0.000 0.464 304 Q N -1.781 117.907 119.800 -0.187 0.000 2.226 304 Q HA -0.027 4.312 4.340 -0.002 0.000 0.199 304 Q C 1.127 177.150 176.000 0.038 0.000 0.945 304 Q CA 0.874 56.647 55.803 -0.050 0.000 0.861 304 Q CB 0.105 28.835 28.738 -0.013 0.000 0.953 304 Q HN 0.681 nan 8.270 nan 0.000 0.490 305 Y N -1.623 118.693 120.300 0.027 0.000 2.466 305 Y HA 0.416 4.964 4.550 -0.002 0.000 0.272 305 Y C -0.218 175.685 175.900 0.006 0.000 1.169 305 Y CA -0.331 57.765 58.100 -0.007 0.000 1.285 305 Y CB -0.006 38.446 38.460 -0.014 0.000 1.078 305 Y HN -0.179 nan 8.280 nan 0.000 0.523 306 L N 3.685 124.939 121.223 0.053 0.000 2.295 306 L HA 0.458 4.797 4.340 -0.002 0.000 0.281 306 L C -0.419 176.610 176.870 0.264 0.000 1.018 306 L CA -0.801 54.123 54.840 0.140 0.000 0.841 306 L CB 0.805 42.806 42.059 -0.096 0.000 1.218 306 L HN 0.020 nan 8.230 nan 0.000 0.424 307 R N 4.181 124.836 120.500 0.258 0.000 2.340 307 R HA 0.338 4.677 4.340 -0.002 0.000 0.300 307 R C -2.383 174.102 176.300 0.309 0.000 1.069 307 R CA -1.959 54.281 56.100 0.234 0.000 0.984 307 R CB 0.665 31.040 30.300 0.125 0.000 1.003 307 R HN 0.292 nan 8.270 nan 0.000 0.459 308 P HA 0.104 nan 4.420 nan 0.000 0.276 308 P C -0.464 176.819 177.300 -0.029 0.000 1.230 308 P CA -0.250 62.871 63.100 0.034 0.000 0.776 308 P CB 1.159 32.891 31.700 0.054 0.000 0.888 309 V N -0.529 119.322 119.914 -0.105 0.000 2.841 309 V HA 0.534 4.653 4.120 -0.002 0.000 0.310 309 V C -0.228 175.822 176.094 -0.073 0.000 1.090 309 V CA -1.352 60.915 62.300 -0.056 0.000 0.930 309 V CB 1.782 33.592 31.823 -0.021 0.000 1.014 309 V HN 0.315 nan 8.190 nan 0.000 0.425 310 E N 2.178 122.353 120.200 -0.041 0.000 2.392 310 E HA 0.213 4.562 4.350 -0.002 0.000 0.264 310 E C -0.573 176.006 176.600 -0.036 0.000 1.024 310 E CA 0.252 56.632 56.400 -0.033 0.000 0.903 310 E CB 0.994 30.685 29.700 -0.015 0.000 0.963 310 E HN 0.884 nan 8.360 nan 0.000 0.432 311 D N 3.397 123.776 120.400 -0.035 0.000 2.411 311 D HA 0.014 4.653 4.640 -0.002 0.000 0.225 311 D C 0.987 177.275 176.300 -0.020 0.000 1.156 311 D CA -0.165 53.816 54.000 -0.032 0.000 0.874 311 D CB 0.640 41.419 40.800 -0.034 0.000 1.034 311 D HN 0.296 nan 8.370 nan 0.000 0.502 312 V N 2.393 122.297 119.914 -0.017 0.000 2.982 312 V HA 0.043 4.161 4.120 -0.002 0.000 0.265 312 V C 0.957 177.045 176.094 -0.010 0.000 1.122 312 V CA 1.002 63.295 62.300 -0.012 0.000 1.143 312 V CB -1.084 30.733 31.823 -0.009 0.000 0.726 312 V HN 0.486 nan 8.190 nan 0.000 0.507 313 A N 1.347 124.160 122.820 -0.012 0.000 2.313 313 A HA 0.539 4.858 4.320 -0.002 0.000 0.261 313 A C 0.858 178.436 177.584 -0.009 0.000 1.090 313 A CA 0.363 52.394 52.037 -0.011 0.000 0.807 313 A CB 0.067 19.059 19.000 -0.014 0.000 1.055 313 A HN 0.915 nan 8.150 nan 0.000 0.492 314 T N -0.203 114.347 114.554 -0.007 0.000 3.176 314 T HA 0.504 4.853 4.350 -0.002 0.000 0.301 314 T C 0.050 174.747 174.700 -0.005 0.000 1.115 314 T CA 0.212 62.309 62.100 -0.005 0.000 1.027 314 T CB -1.050 67.815 68.868 -0.004 0.000 1.063 314 T HN 1.457 nan 8.240 nan 0.000 0.669 315 S N 2.382 118.079 115.700 -0.005 0.000 2.625 315 S HA 0.449 4.918 4.470 -0.002 0.000 0.271 315 S C -0.043 174.557 174.600 -0.000 0.000 1.161 315 S CA -0.994 57.204 58.200 -0.003 0.000 0.820 315 S CB 1.858 65.055 63.200 -0.005 0.000 1.137 315 S HN 0.323 nan 8.310 nan 0.000 0.470 316 Q N 0.730 120.533 119.800 0.006 0.000 2.204 316 Q HA 0.318 4.657 4.340 -0.002 0.000 0.209 316 Q C -0.857 175.155 176.000 0.021 0.000 0.861 316 Q CA -0.013 55.796 55.803 0.009 0.000 0.971 316 Q CB -0.243 28.501 28.738 0.010 0.000 1.095 316 Q HN 0.628 nan 8.270 nan 0.000 0.486 317 D N 1.465 121.877 120.400 0.019 0.000 2.382 317 D HA 0.063 4.702 4.640 -0.002 0.000 0.240 317 D C -0.353 175.964 176.300 0.028 0.000 1.146 317 D CA 0.379 54.401 54.000 0.037 0.000 0.897 317 D CB 0.729 41.538 40.800 0.015 0.000 1.197 317 D HN -0.120 nan 8.370 nan 0.000 0.432 318 D N 0.888 121.335 120.400 0.080 0.000 2.329 318 D HA 0.247 4.886 4.640 -0.002 0.000 0.232 318 D C -0.454 175.811 176.300 -0.058 0.000 1.088 318 D CA -0.224 53.788 54.000 0.020 0.000 0.835 318 D CB 0.657 41.577 40.800 0.200 0.000 1.078 318 D HN 0.182 nan 8.370 nan 0.000 0.495 319 c N 2.717 121.122 118.600 -0.326 0.000 2.454 319 c HA 0.691 5.260 4.570 -0.002 0.000 0.336 319 c C -0.564 173.197 174.090 -0.549 0.000 1.189 319 c CA -0.729 55.435 56.329 -0.274 0.000 1.877 319 c CB 0.098 42.521 42.510 -0.145 0.000 2.348 319 c HN 0.543 nan 8.230 nan 0.000 0.508 320 Y N -0.305 120.034 120.300 0.064 0.000 2.625 320 Y HA 0.557 5.106 4.550 -0.002 0.000 0.338 320 Y C -0.096 175.883 175.900 0.133 0.000 1.123 320 Y CA -1.017 57.153 58.100 0.116 0.000 1.046 320 Y CB 1.264 39.825 38.460 0.169 0.000 1.299 320 Y HN 0.440 nan 8.280 nan 0.000 0.464 321 K N 1.060 121.638 120.400 0.296 0.000 2.259 321 K HA 0.392 4.711 4.320 -0.002 0.000 0.252 321 K C -1.540 175.162 176.600 0.170 0.000 0.936 321 K CA -0.936 55.472 56.287 0.201 0.000 0.810 321 K CB 2.061 34.624 32.500 0.104 0.000 1.143 321 K HN 0.519 nan 8.250 nan 0.000 0.427 322 F N 2.001 121.798 119.950 -0.254 0.000 2.506 322 F HA 0.157 4.684 4.527 -0.002 0.000 0.371 322 F C 0.364 176.108 175.800 -0.094 0.000 1.078 322 F CA -0.363 57.431 58.000 -0.343 0.000 1.195 322 F CB 0.587 39.012 39.000 -0.957 0.000 1.099 322 F HN 0.611 nan 8.300 nan 0.000 0.548 323 A N 7.987 130.576 122.820 -0.386 0.000 2.713 323 A HA 0.438 4.757 4.320 -0.002 0.000 0.296 323 A C -0.125 177.223 177.584 -0.393 0.000 1.255 323 A CA -0.299 51.568 52.037 -0.283 0.000 0.955 323 A CB -0.914 18.041 19.000 -0.076 0.000 1.149 323 A HN 0.616 nan 8.150 nan 0.000 0.538 324 I N 1.423 121.515 120.570 -0.796 0.000 2.406 324 I HA 0.433 4.602 4.170 -0.002 0.000 0.290 324 I C 0.064 176.055 176.117 -0.210 0.000 0.999 324 I CA -0.336 60.683 61.300 -0.469 0.000 1.124 324 I CB 2.184 39.873 38.000 -0.519 0.000 1.289 324 I HN 0.356 nan 8.210 nan 0.000 0.441 325 S N 4.358 119.933 115.700 -0.208 0.000 2.685 325 S HA 0.457 4.926 4.470 -0.002 0.000 0.282 325 S C -0.937 173.159 174.600 -0.840 0.000 1.159 325 S CA -0.928 56.955 58.200 -0.528 0.000 0.833 325 S CB 1.970 64.990 63.200 -0.299 0.000 1.151 325 S HN 0.629 nan 8.310 nan 0.000 0.485 326 Q N 0.353 119.497 119.800 -1.094 0.000 2.299 326 Q HA 0.581 4.919 4.340 -0.002 0.000 0.246 326 Q C -0.728 175.092 176.000 -0.300 0.000 0.935 326 Q CA -0.235 55.143 55.803 -0.709 0.000 0.887 326 Q CB 1.099 29.499 28.738 -0.564 0.000 1.223 326 Q HN 0.761 nan 8.270 nan 0.000 0.439 327 S N 0.584 116.182 115.700 -0.171 0.000 2.549 327 S HA 0.397 4.865 4.470 -0.002 0.000 0.280 327 S C -0.224 174.321 174.600 -0.092 0.000 1.109 327 S CA -0.220 57.908 58.200 -0.119 0.000 0.905 327 S CB 1.571 64.704 63.200 -0.111 0.000 1.081 327 S HN 0.701 nan 8.310 nan 0.000 0.477 328 S N 0.921 116.563 115.700 -0.097 0.000 2.559 328 S HA 0.144 4.613 4.470 -0.002 0.000 0.226 328 S C 0.695 175.195 174.600 -0.166 0.000 1.000 328 S CA 0.409 58.547 58.200 -0.104 0.000 0.948 328 S CB -0.118 63.045 63.200 -0.061 0.000 0.870 328 S HN 0.902 nan 8.310 nan 0.000 0.497 329 T N -1.503 112.952 114.554 -0.164 0.000 3.331 329 T HA 0.630 4.979 4.350 -0.002 0.000 0.282 329 T C 0.842 175.414 174.700 -0.213 0.000 1.010 329 T CA 0.043 62.032 62.100 -0.185 0.000 0.928 329 T CB -0.048 68.737 68.868 -0.139 0.000 1.154 329 T HN 1.254 nan 8.240 nan 0.000 0.516 330 G N 1.130 109.793 108.800 -0.229 0.000 2.685 330 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.387 330 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.387 330 G C -0.435 174.400 174.900 -0.108 0.000 1.324 330 G CA -0.647 44.347 45.100 -0.176 0.000 0.878 330 G HN 0.520 nan 8.290 nan 0.000 0.527 331 T N -0.004 114.516 114.554 -0.057 0.000 2.907 331 T HA 0.505 4.854 4.350 -0.002 0.000 0.298 331 T C 0.286 174.949 174.700 -0.061 0.000 1.017 331 T CA 0.134 62.216 62.100 -0.030 0.000 1.118 331 T CB 1.401 70.277 68.868 0.015 0.000 0.948 331 T HN 1.139 nan 8.240 nan 0.000 0.531 332 V N 4.809 124.692 119.914 -0.051 0.000 2.409 332 V HA 0.311 4.430 4.120 -0.002 0.000 0.290 332 V C -0.091 176.000 176.094 -0.005 0.000 1.017 332 V CA -0.673 61.598 62.300 -0.050 0.000 0.841 332 V CB 1.410 33.190 31.823 -0.072 0.000 1.003 332 V HN 0.900 nan 8.190 nan 0.000 0.426 333 M N 4.624 124.242 119.600 0.030 0.000 2.725 333 M HA 0.381 4.860 4.480 -0.002 0.000 0.322 333 M C 0.992 177.345 176.300 0.088 0.000 1.393 333 M CA 0.177 55.517 55.300 0.067 0.000 1.452 333 M CB 0.467 33.127 32.600 0.101 0.000 1.242 333 M HN 0.808 nan 8.290 nan 0.000 0.487 334 G N 0.777 109.615 108.800 0.063 0.000 2.630 334 G HA2 0.496 4.455 3.960 -0.002 0.000 0.223 334 G HA3 0.496 4.455 3.960 -0.002 0.000 0.223 334 G C 0.926 175.877 174.900 0.085 0.000 1.434 334 G CA 0.092 45.230 45.100 0.064 0.000 1.057 334 G HN 0.658 nan 8.290 nan 0.000 0.570 335 A N -1.374 121.495 122.820 0.082 0.000 1.978 335 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 335 A C 2.536 180.172 177.584 0.085 0.000 1.170 335 A CA 2.075 54.170 52.037 0.097 0.000 0.636 335 A CB -0.768 18.327 19.000 0.159 0.000 0.810 335 A HN 0.472 nan 8.150 nan 0.000 0.448 336 V N 0.302 120.263 119.914 0.079 0.000 2.324 336 V HA -0.283 3.836 4.120 -0.002 0.000 0.250 336 V C 2.425 178.580 176.094 0.102 0.000 1.060 336 V CA 1.975 64.324 62.300 0.082 0.000 1.042 336 V CB -0.584 31.282 31.823 0.072 0.000 0.650 336 V HN 0.534 nan 8.190 nan 0.000 0.450 337 I N -0.794 119.857 120.570 0.135 0.000 2.235 337 I HA -0.162 4.006 4.170 -0.002 0.000 0.241 337 I C 2.412 178.699 176.117 0.282 0.000 1.085 337 I CA 1.759 63.200 61.300 0.236 0.000 1.378 337 I CB -0.922 37.214 38.000 0.227 0.000 1.076 337 I HN 0.294 nan 8.210 nan 0.000 0.415 338 M N 0.042 119.766 119.600 0.206 0.000 2.346 338 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 338 M C 1.753 178.072 176.300 0.032 0.000 1.064 338 M CA 1.441 56.838 55.300 0.161 0.000 1.083 338 M CB -0.460 32.197 32.600 0.095 0.000 1.399 338 M HN 0.228 nan 8.290 nan 0.000 0.435 339 E N -0.244 119.942 120.200 -0.023 0.000 2.418 339 E HA -0.056 4.293 4.350 -0.002 0.000 0.197 339 E C 1.935 178.447 176.600 -0.146 0.000 1.026 339 E CA 0.627 56.978 56.400 -0.081 0.000 0.862 339 E CB -0.045 29.635 29.700 -0.032 0.000 0.799 339 E HN 0.600 nan 8.360 nan 0.000 0.518 340 G N -0.109 108.498 108.800 -0.323 0.000 2.838 340 G HA2 0.103 4.062 3.960 -0.002 0.000 0.210 340 G HA3 0.103 4.062 3.960 -0.002 0.000 0.210 340 G C 0.173 174.355 174.900 -1.197 0.000 1.153 340 G CA -0.046 44.567 45.100 -0.811 0.000 0.778 340 G HN -0.005 nan 8.290 nan 0.000 0.539 341 F N -2.318 117.655 119.950 0.039 0.000 2.650 341 F HA 0.526 5.052 4.527 -0.002 0.000 0.320 341 F C -0.993 174.861 175.800 0.090 0.000 1.091 341 F CA -1.779 56.265 58.000 0.073 0.000 0.962 341 F CB 1.362 40.453 39.000 0.151 0.000 1.363 341 F HN -0.116 nan 8.300 nan 0.000 0.482 342 Y N 1.845 122.219 120.300 0.123 0.000 2.326 342 Y HA 0.688 5.237 4.550 -0.002 0.000 0.337 342 Y C -1.082 174.702 175.900 -0.194 0.000 1.023 342 Y CA -1.561 56.515 58.100 -0.041 0.000 1.143 342 Y CB 0.937 39.363 38.460 -0.057 0.000 1.183 342 Y HN 0.306 nan 8.280 nan 0.000 0.485 343 V N 7.094 126.679 119.914 -0.549 0.000 2.448 343 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 343 V C -0.743 174.741 176.094 -1.016 0.000 1.025 343 V CA -1.057 60.714 62.300 -0.881 0.000 0.859 343 V CB 1.484 32.833 31.823 -0.790 0.000 0.988 343 V HN 0.552 nan 8.190 nan 0.000 0.431 344 V N 5.198 124.461 119.914 -1.085 0.000 2.347 344 V HA 0.426 4.544 4.120 -0.002 0.000 0.280 344 V C -0.506 175.054 176.094 -0.891 0.000 1.021 344 V CA -0.283 61.517 62.300 -0.834 0.000 0.847 344 V CB 1.177 32.651 31.823 -0.582 0.000 0.990 344 V HN 0.726 nan 8.190 nan 0.000 0.444 345 F N 2.836 122.271 119.950 -0.859 0.000 2.425 345 F HA 0.281 4.806 4.527 -0.002 0.000 0.354 345 F C 0.879 176.311 175.800 -0.613 0.000 1.162 345 F CA -0.435 56.994 58.000 -0.951 0.000 1.250 345 F CB 0.413 38.292 39.000 -1.868 0.000 1.579 345 F HN 0.430 nan 8.300 nan 0.000 0.589 346 D N 2.855 123.129 120.400 -0.210 0.000 2.508 346 D HA 0.075 4.714 4.640 -0.002 0.000 0.224 346 D C 1.418 177.744 176.300 0.043 0.000 1.171 346 D CA 0.166 54.123 54.000 -0.072 0.000 1.006 346 D CB 0.288 41.052 40.800 -0.060 0.000 1.073 346 D HN 0.459 nan 8.370 nan 0.000 0.513 347 R N 1.638 122.201 120.500 0.105 0.000 2.096 347 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 347 R C 2.130 178.548 176.300 0.196 0.000 1.127 347 R CA 1.380 57.640 56.100 0.266 0.000 0.968 347 R CB -0.011 30.491 30.300 0.337 0.000 0.861 347 R HN 0.351 nan 8.270 nan 0.000 0.440 348 A N 1.348 124.247 122.820 0.132 0.000 1.883 348 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 348 A C 1.735 179.345 177.584 0.043 0.000 1.186 348 A CA 1.315 53.404 52.037 0.087 0.000 0.624 348 A CB -0.243 18.794 19.000 0.061 0.000 0.822 348 A HN 0.222 nan 8.150 nan 0.000 0.444 349 R N -1.185 119.319 120.500 0.008 0.000 2.426 349 R HA 0.200 4.539 4.340 -0.002 0.000 0.263 349 R C 0.040 176.341 176.300 0.003 0.000 0.961 349 R CA 0.220 56.303 56.100 -0.028 0.000 1.086 349 R CB -0.065 30.169 30.300 -0.111 0.000 1.186 349 R HN 0.517 nan 8.270 nan 0.000 0.537 350 K N 2.030 122.467 120.400 0.063 0.000 3.311 350 K HA -0.251 4.068 4.320 -0.002 0.000 0.270 350 K C -0.956 175.709 176.600 0.109 0.000 0.927 350 K CA 0.873 57.223 56.287 0.105 0.000 0.706 350 K CB -0.624 31.917 32.500 0.068 0.000 1.418 350 K HN 0.464 nan 8.250 nan 0.000 0.459 351 R N -0.252 120.307 120.500 0.099 0.000 2.764 351 R HA 0.643 4.982 4.340 -0.002 0.000 0.270 351 R C -0.832 175.529 176.300 0.102 0.000 1.014 351 R CA -1.175 55.000 56.100 0.125 0.000 0.904 351 R CB 1.137 31.486 30.300 0.082 0.000 1.236 351 R HN 0.078 nan 8.270 nan 0.000 0.466 352 I N 1.073 121.706 120.570 0.106 0.000 2.418 352 I HA 0.423 4.592 4.170 -0.002 0.000 0.287 352 I C 0.029 176.008 176.117 -0.231 0.000 1.008 352 I CA -0.936 60.237 61.300 -0.212 0.000 1.104 352 I CB 2.233 40.035 38.000 -0.330 0.000 1.264 352 I HN 0.876 nan 8.210 nan 0.000 0.438 353 G N 5.341 113.769 108.800 -0.621 0.000 2.389 353 G HA2 0.703 4.662 3.960 -0.002 0.000 0.317 353 G HA3 0.703 4.662 3.960 -0.002 0.000 0.317 353 G C -1.276 173.051 174.900 -0.954 0.000 1.137 353 G CA -0.203 44.249 45.100 -1.079 0.000 0.870 353 G HN 0.340 nan 8.290 nan 0.000 0.496 354 F N 0.393 119.987 119.950 -0.592 0.000 2.540 354 F HA 0.738 5.263 4.527 -0.002 0.000 0.317 354 F C 0.384 176.011 175.800 -0.288 0.000 1.104 354 F CA -0.540 57.225 58.000 -0.392 0.000 0.913 354 F CB 2.792 41.587 39.000 -0.342 0.000 1.170 354 F HN 0.720 nan 8.300 nan 0.000 0.450 355 A N 1.469 124.333 122.820 0.074 0.000 2.594 355 A HA 0.705 5.024 4.320 -0.002 0.000 0.295 355 A C -1.399 176.418 177.584 0.390 0.000 1.071 355 A CA -0.837 51.304 52.037 0.173 0.000 0.685 355 A CB 1.044 20.047 19.000 0.004 0.000 1.285 355 A HN 0.467 nan 8.150 nan 0.000 0.405 356 V N 1.777 121.910 119.914 0.364 0.000 2.617 356 V HA 0.202 4.321 4.120 -0.002 0.000 0.304 356 V C 1.225 177.454 176.094 0.225 0.000 1.040 356 V CA 0.732 63.179 62.300 0.246 0.000 1.149 356 V CB 1.100 32.998 31.823 0.125 0.000 0.914 356 V HN 0.959 nan 8.190 nan 0.000 0.487 357 S N 4.194 119.963 115.700 0.116 0.000 2.545 357 S HA 0.424 4.893 4.470 -0.002 0.000 0.275 357 S C 1.217 175.934 174.600 0.195 0.000 1.299 357 S CA -0.200 58.095 58.200 0.159 0.000 1.048 357 S CB 1.342 64.594 63.200 0.088 0.000 0.938 357 S HN 1.010 nan 8.310 nan 0.000 0.496 358 A N 3.246 126.128 122.820 0.103 0.000 2.216 358 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 358 A C 1.776 179.382 177.584 0.036 0.000 1.160 358 A CA 1.094 53.164 52.037 0.055 0.000 0.725 358 A CB -1.157 17.832 19.000 -0.019 0.000 0.784 358 A HN 1.282 nan 8.150 nan 0.000 0.472 359 C N -1.144 118.183 119.300 0.045 0.000 3.125 359 C HA 0.353 4.811 4.460 -0.002 0.000 0.284 359 C C 0.822 175.816 174.990 0.007 0.000 1.386 359 C CA -0.274 58.745 59.018 0.001 0.000 1.763 359 C CB -1.807 25.924 27.740 -0.016 0.000 2.377 359 C HN 0.669 nan 8.230 nan 0.000 0.620 360 H N 0.890 119.940 119.070 -0.033 0.000 2.815 360 H HA 0.459 5.013 4.556 -0.002 0.000 0.350 360 H C -0.665 174.659 175.328 -0.007 0.000 1.080 360 H CA 0.103 56.114 56.048 -0.062 0.000 1.433 360 H CB 0.847 30.527 29.762 -0.137 0.000 1.432 360 H HN 0.179 nan 8.280 nan 0.000 0.592 361 V N 6.361 126.223 119.914 -0.087 0.000 2.555 361 V HA 0.162 4.281 4.120 -0.002 0.000 0.286 361 V C 0.684 176.648 176.094 -0.217 0.000 1.044 361 V CA 0.187 62.350 62.300 -0.228 0.000 1.026 361 V CB 0.195 31.903 31.823 -0.192 0.000 0.981 361 V HN 1.049 nan 8.190 nan 0.000 0.480 362 H N 2.454 121.308 119.070 -0.359 0.000 2.950 362 H HA 0.632 5.187 4.556 -0.002 0.000 0.272 362 H C -1.539 173.600 175.328 -0.316 0.000 1.495 362 H CA -0.840 55.016 56.048 -0.321 0.000 1.183 362 H CB 1.662 31.285 29.762 -0.232 0.000 1.867 362 H HN 0.631 nan 8.280 nan 0.000 0.597 363 D N -1.251 119.093 120.400 -0.094 0.000 2.687 363 D HA 0.123 4.762 4.640 -0.002 0.000 0.264 363 D C 0.755 177.049 176.300 -0.010 0.000 1.091 363 D CA -0.814 53.114 54.000 -0.120 0.000 1.123 363 D CB 1.362 42.141 40.800 -0.034 0.000 1.407 363 D HN 0.686 nan 8.370 nan 0.000 0.591 364 E N -1.252 118.816 120.200 -0.220 0.000 2.409 364 E HA -0.068 4.280 4.350 -0.002 0.000 0.198 364 E C 0.602 176.936 176.600 -0.444 0.000 1.024 364 E CA 0.689 56.861 56.400 -0.380 0.000 0.861 364 E CB -0.106 29.224 29.700 -0.616 0.000 0.788 364 E HN 0.514 nan 8.360 nan 0.000 0.521 365 F N -0.090 119.893 119.950 0.055 0.000 2.582 365 F HA 0.285 4.811 4.527 -0.001 0.000 0.290 365 F C 0.957 176.783 175.800 0.043 0.000 1.115 365 F CA 0.055 58.084 58.000 0.047 0.000 1.445 365 F CB 0.516 39.547 39.000 0.052 0.000 1.126 365 F HN -0.284 nan 8.300 nan 0.000 0.574 366 R N -0.463 120.153 120.500 0.193 0.000 2.740 366 R HA 0.545 4.884 4.340 -0.002 0.000 0.273 366 R C -0.943 175.398 176.300 0.069 0.000 0.998 366 R CA -0.635 55.539 56.100 0.122 0.000 0.900 366 R CB 2.144 32.524 30.300 0.134 0.000 1.223 366 R HN -0.033 nan 8.270 nan 0.000 0.466 367 T N -1.883 112.689 114.554 0.029 0.000 2.896 367 T HA 0.707 5.056 4.350 -0.002 0.000 0.297 367 T C 0.008 174.727 174.700 0.031 0.000 1.108 367 T CA -0.897 61.228 62.100 0.042 0.000 1.004 367 T CB 1.885 70.680 68.868 -0.122 0.000 1.159 367 T HN 0.667 nan 8.240 nan 0.000 0.499 368 A N 1.014 123.769 122.820 -0.108 0.000 2.429 368 A HA 0.726 5.045 4.320 -0.002 0.000 0.242 368 A C 0.580 178.091 177.584 -0.121 0.000 1.088 368 A CA -0.015 51.848 52.037 -0.290 0.000 0.784 368 A CB -0.644 17.848 19.000 -0.847 0.000 1.038 368 A HN 1.900 nan 8.150 nan 0.000 0.501 369 A N -0.535 122.333 122.820 0.081 0.000 2.606 369 A HA 0.645 4.963 4.320 -0.002 0.000 0.293 369 A C -1.315 176.366 177.584 0.161 0.000 1.082 369 A CA -0.383 51.719 52.037 0.108 0.000 0.685 369 A CB 1.448 20.476 19.000 0.046 0.000 1.284 369 A HN 1.450 nan 8.150 nan 0.000 0.408 370 V N 1.750 121.717 119.914 0.088 0.000 2.488 370 V HA 0.522 4.641 4.120 -0.002 0.000 0.293 370 V C -0.675 175.358 176.094 -0.101 0.000 1.027 370 V CA -0.282 62.005 62.300 -0.021 0.000 0.862 370 V CB 1.254 33.108 31.823 0.053 0.000 1.008 370 V HN 0.961 nan 8.190 nan 0.000 0.428 371 E N 2.579 122.636 120.200 -0.238 0.000 2.367 371 E HA 0.886 5.234 4.350 -0.002 0.000 0.273 371 E C -0.080 176.159 176.600 -0.602 0.000 0.903 371 E CA -0.810 55.406 56.400 -0.306 0.000 0.764 371 E CB 3.036 32.697 29.700 -0.064 0.000 1.252 371 E HN 0.862 nan 8.360 nan 0.000 0.446 372 G N 1.186 109.486 108.800 -0.833 0.000 2.342 372 G HA2 0.410 4.369 3.960 -0.002 0.000 0.297 372 G HA3 0.410 4.369 3.960 -0.002 0.000 0.297 372 G C -2.981 171.591 174.900 -0.547 0.000 1.313 372 G CA -0.742 43.667 45.100 -1.151 0.000 0.830 372 G HN 0.388 nan 8.290 nan 0.000 0.506 373 P HA 0.793 nan 4.420 nan 0.000 0.284 373 P C -1.562 175.359 177.300 -0.631 0.000 1.287 373 P CA -0.585 62.317 63.100 -0.330 0.000 0.824 373 P CB 1.447 33.241 31.700 0.157 0.000 1.180 374 F N -1.566 118.416 119.950 0.052 0.000 2.561 374 F HA 0.245 4.771 4.527 -0.002 0.000 0.313 374 F C 0.000 175.837 175.800 0.061 0.000 1.126 374 F CA -1.033 57.004 58.000 0.063 0.000 0.918 374 F CB 2.059 41.120 39.000 0.102 0.000 1.199 374 F HN -0.131 nan 8.300 nan 0.000 0.444 375 V N 2.897 122.933 119.914 0.203 0.000 2.313 375 V HA 0.274 4.393 4.120 -0.002 0.000 0.252 375 V C 0.097 176.253 176.094 0.103 0.000 1.112 375 V CA -0.276 62.102 62.300 0.130 0.000 0.984 375 V CB -0.282 31.594 31.823 0.088 0.000 1.157 375 V HN 0.880 nan 8.190 nan 0.000 0.493 376 T N 3.177 117.787 114.554 0.092 0.000 2.949 376 T HA 0.874 5.222 4.350 -0.002 0.000 0.287 376 T C -0.396 174.327 174.700 0.038 0.000 1.034 376 T CA -0.789 61.333 62.100 0.036 0.000 1.018 376 T CB 2.206 71.072 68.868 -0.004 0.000 1.135 376 T HN 0.211 nan 8.240 nan 0.000 0.532 377 L N -0.668 120.567 121.223 0.019 0.000 2.183 377 L HA 0.503 4.842 4.340 -0.002 0.000 0.253 377 L C -0.426 176.456 176.870 0.020 0.000 1.048 377 L CA -1.391 53.463 54.840 0.024 0.000 0.890 377 L CB 0.889 42.959 42.059 0.019 0.000 1.476 377 L HN 0.609 nan 8.230 nan 0.000 0.455 378 D N 0.619 121.032 120.400 0.021 0.000 2.764 378 D HA -0.223 4.415 4.640 -0.002 0.000 0.225 378 D C 1.163 177.477 176.300 0.024 0.000 1.190 378 D CA 0.884 54.895 54.000 0.020 0.000 0.612 378 D CB -0.491 40.315 40.800 0.011 0.000 1.024 378 D HN 0.459 nan 8.370 nan 0.000 0.411 379 M N -0.941 118.679 119.600 0.033 0.000 2.296 379 M HA -0.127 4.352 4.480 -0.002 0.000 0.265 379 M C 2.032 178.361 176.300 0.049 0.000 1.064 379 M CA 1.045 56.370 55.300 0.040 0.000 1.109 379 M CB -0.078 32.550 32.600 0.046 0.000 1.396 379 M HN 0.058 nan 8.290 nan 0.000 0.430 380 E N 0.866 121.093 120.200 0.045 0.000 2.338 380 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 380 E C 1.044 177.670 176.600 0.044 0.000 1.007 380 E CA 0.707 57.136 56.400 0.047 0.000 0.849 380 E CB 0.110 29.833 29.700 0.038 0.000 0.774 380 E HN 0.413 nan 8.360 nan 0.000 0.506 381 D N -0.497 119.924 120.400 0.036 0.000 2.347 381 D HA -0.058 4.581 4.640 -0.002 0.000 0.215 381 D C 1.208 177.534 176.300 0.044 0.000 0.976 381 D CA 0.369 54.387 54.000 0.030 0.000 0.884 381 D CB 0.169 40.979 40.800 0.016 0.000 0.915 381 D HN 0.336 nan 8.370 nan 0.000 0.526 382 C N 0.534 119.870 119.300 0.059 0.000 2.514 382 C HA 0.194 4.652 4.460 -0.002 0.000 0.271 382 C C 1.610 176.672 174.990 0.120 0.000 1.399 382 C CA -0.564 58.502 59.018 0.080 0.000 1.765 382 C CB -0.872 26.923 27.740 0.092 0.000 1.893 382 C HN 0.167 nan 8.230 nan 0.000 0.531 383 G N -0.493 108.375 108.800 0.114 0.000 2.380 383 G HA2 0.375 4.334 3.960 -0.002 0.000 0.262 383 G HA3 0.375 4.334 3.960 -0.002 0.000 0.262 383 G C -0.879 174.127 174.900 0.177 0.000 1.243 383 G CA 0.094 45.282 45.100 0.147 0.000 0.865 383 G HN 0.421 nan 8.290 nan 0.000 0.513 384 Y N 2.901 123.264 120.300 0.106 0.000 2.301 384 Y HA 0.406 4.955 4.550 -0.002 0.000 0.325 384 Y C 0.327 176.286 175.900 0.099 0.000 1.203 384 Y CA -0.703 57.467 58.100 0.117 0.000 1.255 384 Y CB 0.973 39.544 38.460 0.185 0.000 1.232 384 Y HN 0.505 nan 8.280 nan 0.000 0.501 385 N N 0.000 118.288 118.700 -0.686 0.000 1.763 385 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 385 N CA 0.000 52.769 53.050 -0.468 0.000 0.885 385 N CB 0.000 38.335 38.487 -0.254 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667