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 2f3e_1_A 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 SLQLcGAXXX XXXXXXXXSV 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 0.000 176.650 176.600 0.083 0.000 1.382 1 E CA 0.000 56.442 56.400 0.070 0.000 0.976 1 E CB 0.000 29.751 29.700 0.085 0.000 0.812 2 M N 1.087 120.732 119.600 0.075 0.000 2.465 2 M HA 0.157 4.644 4.480 0.011 0.000 0.249 2 M C 0.495 176.826 176.300 0.051 0.000 1.130 2 M CA 0.314 55.663 55.300 0.082 0.000 1.067 2 M CB 0.882 33.539 32.600 0.094 0.000 1.394 2 M HN -0.186 nan 8.290 nan 0.000 0.483 3 V N 2.179 122.113 119.914 0.033 0.000 2.655 3 V HA -0.083 4.043 4.120 0.011 0.000 0.300 3 V C 0.675 176.761 176.094 -0.014 0.000 1.044 3 V CA 0.713 63.023 62.300 0.016 0.000 1.095 3 V CB 0.585 32.411 31.823 0.006 0.000 0.952 3 V HN 0.565 nan 8.190 nan 0.000 0.485 4 D N 2.781 123.174 120.400 -0.013 0.000 3.012 4 D HA -0.189 4.458 4.640 0.011 0.000 0.222 4 D C 0.955 177.216 176.300 -0.066 0.000 1.167 4 D CA 1.118 55.097 54.000 -0.035 0.000 0.854 4 D CB -0.836 39.936 40.800 -0.047 0.000 1.107 4 D HN 0.883 nan 8.370 nan 0.000 0.421 5 N N 0.108 118.784 118.700 -0.040 0.000 2.449 5 N HA 0.018 4.765 4.740 0.011 0.000 0.191 5 N C 0.304 175.805 175.510 -0.014 0.000 1.161 5 N CA 0.271 53.301 53.050 -0.034 0.000 0.863 5 N CB -0.035 38.486 38.487 0.057 0.000 0.980 5 N HN 0.409 nan 8.380 nan 0.000 0.458 6 L N -0.043 121.158 121.223 -0.036 0.000 2.342 6 L HA 0.591 4.937 4.340 0.011 0.000 0.271 6 L C 0.249 177.038 176.870 -0.135 0.000 1.008 6 L CA -0.886 53.915 54.840 -0.066 0.000 0.818 6 L CB 1.753 43.815 42.059 0.004 0.000 1.296 6 L HN -0.056 nan 8.230 nan 0.000 0.427 7 R N 0.751 121.010 120.500 -0.401 0.000 2.846 7 R HA 0.896 5.242 4.340 0.011 0.000 0.263 7 R C -0.577 175.237 176.300 -0.810 0.000 1.080 7 R CA -0.756 55.039 56.100 -0.509 0.000 0.961 7 R CB 2.025 32.037 30.300 -0.480 0.000 1.231 7 R HN 0.837 nan 8.270 nan 0.000 0.465 8 G N 0.310 108.823 108.800 -0.478 0.000 2.341 8 G HA2 0.188 4.154 3.960 0.011 0.000 0.293 8 G HA3 0.188 4.154 3.960 0.011 0.000 0.293 8 G C -1.764 173.058 174.900 -0.130 0.000 1.298 8 G CA -0.847 44.106 45.100 -0.244 0.000 0.868 8 G HN 0.238 nan 8.290 nan 0.000 0.540 9 K N 0.066 120.422 120.400 -0.073 0.000 2.259 9 K HA 0.645 4.971 4.320 0.011 0.000 0.249 9 K C 0.153 176.684 176.600 -0.114 0.000 0.942 9 K CA -0.626 55.621 56.287 -0.067 0.000 0.816 9 K CB 2.096 34.588 32.500 -0.013 0.000 1.155 9 K HN 0.574 nan 8.250 nan 0.000 0.428 10 S N 0.841 116.489 115.700 -0.086 0.000 2.673 10 S HA 0.090 4.567 4.470 0.011 0.000 0.308 10 S C 1.182 175.761 174.600 -0.035 0.000 1.246 10 S CA 1.463 59.626 58.200 -0.062 0.000 1.077 10 S CB -0.588 62.602 63.200 -0.017 0.000 0.814 10 S HN 0.870 nan 8.310 nan 0.000 0.503 11 G N 4.149 112.933 108.800 -0.027 0.000 2.168 11 G HA2 -0.259 3.707 3.960 0.011 0.000 0.263 11 G HA3 -0.259 3.707 3.960 0.011 0.000 0.263 11 G C 0.415 175.324 174.900 0.015 0.000 0.977 11 G CA 0.738 45.842 45.100 0.007 0.000 0.659 11 G HN 0.749 nan 8.290 nan 0.000 0.533 12 Q N -0.341 119.463 119.800 0.006 0.000 2.194 12 Q HA 0.460 4.806 4.340 0.011 0.000 0.214 12 Q C 1.117 177.224 176.000 0.178 0.000 0.838 12 Q CA 0.246 56.105 55.803 0.094 0.000 0.972 12 Q CB 1.212 29.998 28.738 0.079 0.000 1.131 12 Q HN 1.646 nan 8.270 nan 0.000 0.498 13 G N 0.794 109.605 108.800 0.018 0.000 2.730 13 G HA2 -0.254 3.713 3.960 0.011 0.000 0.686 13 G HA3 -0.254 3.713 3.960 0.011 0.000 0.686 13 G C -1.280 173.545 174.900 -0.125 0.000 1.343 13 G CA -0.925 44.163 45.100 -0.020 0.000 0.826 13 G HN 0.163 nan 8.290 nan 0.000 0.582 14 Y N 0.173 120.427 120.300 -0.076 0.000 2.360 14 Y HA 0.674 5.231 4.550 0.010 0.000 0.337 14 Y C 0.688 176.519 175.900 -0.116 0.000 1.039 14 Y CA -0.231 57.798 58.100 -0.119 0.000 1.109 14 Y CB 1.757 40.144 38.460 -0.121 0.000 1.201 14 Y HN 0.803 nan 8.280 nan 0.000 0.458 15 Y N 0.261 120.589 120.300 0.046 0.000 2.536 15 Y HA 0.830 5.386 4.550 0.010 0.000 0.347 15 Y C -1.586 174.334 175.900 0.033 0.000 1.000 15 Y CA -1.746 56.348 58.100 -0.010 0.000 1.051 15 Y CB 0.920 39.401 38.460 0.033 0.000 1.259 15 Y HN 0.439 nan 8.280 nan 0.000 0.468 16 V N 1.663 121.696 119.914 0.199 0.000 2.864 16 V HA 0.440 4.566 4.120 0.011 0.000 0.314 16 V C -0.811 175.397 176.094 0.190 0.000 1.073 16 V CA -0.867 61.515 62.300 0.137 0.000 0.956 16 V CB 1.849 33.691 31.823 0.031 0.000 1.023 16 V HN 0.997 nan 8.190 nan 0.000 0.435 17 E N 4.736 125.045 120.200 0.181 0.000 2.283 17 E HA 0.562 4.918 4.350 0.011 0.000 0.278 17 E C -0.901 175.729 176.600 0.051 0.000 1.027 17 E CA -0.350 56.135 56.400 0.141 0.000 0.843 17 E CB 1.081 30.881 29.700 0.168 0.000 1.062 17 E HN 0.698 nan 8.360 nan 0.000 0.401 18 M N 1.710 121.325 119.600 0.026 0.000 2.664 18 M HA 0.347 4.834 4.480 0.011 0.000 0.279 18 M C -0.913 175.388 176.300 0.002 0.000 1.275 18 M CA -0.925 54.367 55.300 -0.014 0.000 0.829 18 M CB 2.581 35.148 32.600 -0.055 0.000 1.727 18 M HN 0.588 nan 8.290 nan 0.000 0.459 19 T N -0.377 114.178 114.554 0.001 0.000 2.893 19 T HA 0.830 5.186 4.350 0.011 0.000 0.293 19 T C -0.866 173.847 174.700 0.022 0.000 1.027 19 T CA -0.787 61.320 62.100 0.010 0.000 0.988 19 T CB 1.558 70.431 68.868 0.009 0.000 1.043 19 T HN 0.742 nan 8.240 nan 0.000 0.461 20 V N -0.970 118.949 119.914 0.008 0.000 2.876 20 V HA 1.011 5.138 4.120 0.011 0.000 0.312 20 V C 0.484 176.629 176.094 0.084 0.000 1.085 20 V CA 0.068 62.367 62.300 -0.002 0.000 0.945 20 V CB 0.743 32.431 31.823 -0.224 0.000 1.017 20 V HN 2.116 nan 8.190 nan 0.000 0.428 21 G N 2.682 111.565 108.800 0.140 0.000 2.796 21 G HA2 0.161 4.128 3.960 0.011 0.000 0.571 21 G HA3 0.161 4.128 3.960 0.011 0.000 0.571 21 G C -0.403 174.571 174.900 0.123 0.000 1.370 21 G CA -0.279 44.938 45.100 0.195 0.000 0.856 21 G HN 1.906 nan 8.290 nan 0.000 0.538 22 S N 2.184 117.952 115.700 0.112 0.000 2.733 22 S HA 0.686 5.162 4.470 0.011 0.000 0.294 22 S C -2.248 172.388 174.600 0.060 0.000 1.149 22 S CA -0.541 57.703 58.200 0.074 0.000 1.034 22 S CB 2.768 66.007 63.200 0.067 0.000 1.015 22 S HN 0.834 nan 8.310 nan 0.000 0.486 23 P HA 0.266 nan 4.420 nan 0.000 0.272 23 P C -2.897 174.431 177.300 0.047 0.000 1.223 23 P CA -1.487 61.636 63.100 0.037 0.000 0.784 23 P CB -0.728 30.986 31.700 0.023 0.000 0.923 24 P HA 0.060 nan 4.420 nan 0.000 0.261 24 P C -0.432 176.891 177.300 0.038 0.000 1.183 24 P CA 0.777 63.901 63.100 0.041 0.000 0.761 24 P CB 0.136 31.851 31.700 0.025 0.000 0.785 25 Q N 1.635 121.466 119.800 0.051 0.000 2.325 25 Q HA 0.308 4.655 4.340 0.011 0.000 0.262 25 Q C -0.288 175.726 176.000 0.024 0.000 0.968 25 Q CA -0.466 55.364 55.803 0.044 0.000 0.877 25 Q CB 1.192 29.987 28.738 0.094 0.000 1.253 25 Q HN 0.348 nan 8.270 nan 0.000 0.448 26 T N 3.804 118.365 114.554 0.012 0.000 2.832 26 T HA 0.518 4.874 4.350 0.011 0.000 0.296 26 T C -0.295 174.410 174.700 0.008 0.000 0.968 26 T CA -0.110 61.996 62.100 0.010 0.000 1.107 26 T CB 0.235 69.109 68.868 0.010 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.517 27 L N 3.146 124.378 121.223 0.015 0.000 2.506 27 L HA 0.449 4.796 4.340 0.011 0.000 0.257 27 L C -0.655 176.236 176.870 0.034 0.000 0.964 27 L CA -1.251 53.597 54.840 0.014 0.000 0.836 27 L CB 2.147 44.213 42.059 0.012 0.000 1.384 27 L HN 0.420 nan 8.230 nan 0.000 0.410 28 N N 2.916 121.622 118.700 0.010 0.000 2.419 28 N HA 0.473 5.219 4.740 0.011 0.000 0.264 28 N C -0.937 174.629 175.510 0.094 0.000 1.031 28 N CA -0.328 52.739 53.050 0.029 0.000 0.951 28 N CB 1.622 39.945 38.487 -0.273 0.000 1.101 28 N HN 0.311 nan 8.380 nan 0.000 0.488 29 I N 2.654 123.304 120.570 0.133 0.000 2.378 29 I HA 0.239 4.415 4.170 0.011 0.000 0.291 29 I C 0.318 176.434 176.117 -0.001 0.000 0.992 29 I CA -0.959 60.393 61.300 0.087 0.000 1.154 29 I CB 1.232 39.272 38.000 0.065 0.000 1.315 29 I HN 0.287 nan 8.210 nan 0.000 0.448 30 L N 8.346 129.425 121.223 -0.239 0.000 2.499 30 L HA 0.152 4.498 4.340 0.011 0.000 0.273 30 L C 0.182 176.890 176.870 -0.270 0.000 1.195 30 L CA 0.072 54.624 54.840 -0.481 0.000 0.882 30 L CB 0.807 42.144 42.059 -1.203 0.000 1.133 30 L HN 0.446 nan 8.230 nan 0.000 0.483 31 V N 1.862 121.663 119.914 -0.189 0.000 2.385 31 V HA 0.474 4.600 4.120 0.011 0.000 0.269 31 V C -0.509 175.486 176.094 -0.165 0.000 1.043 31 V CA -0.530 61.666 62.300 -0.174 0.000 0.906 31 V CB 1.002 32.734 31.823 -0.152 0.000 0.995 31 V HN 0.840 nan 8.190 nan 0.000 0.467 32 D N 3.752 124.061 120.400 -0.152 0.000 2.469 32 D HA 0.359 5.005 4.640 0.011 0.000 0.251 32 D C 1.102 177.371 176.300 -0.051 0.000 1.173 32 D CA 0.185 54.130 54.000 -0.092 0.000 0.882 32 D CB 2.027 42.784 40.800 -0.071 0.000 1.129 32 D HN 0.779 nan 8.370 nan 0.000 0.549 33 T N -0.078 114.449 114.554 -0.044 0.000 3.148 33 T HA 0.151 4.508 4.350 0.011 0.000 0.253 33 T C 1.528 176.352 174.700 0.206 0.000 1.134 33 T CA 0.249 62.372 62.100 0.038 0.000 1.051 33 T CB 0.223 69.000 68.868 -0.152 0.000 0.959 33 T HN 0.308 nan 8.240 nan 0.000 0.525 34 G N 0.961 109.856 108.800 0.159 0.000 3.189 34 G HA2 0.420 4.386 3.960 0.011 0.000 0.225 34 G HA3 0.420 4.386 3.960 0.011 0.000 0.225 34 G C 0.319 175.348 174.900 0.214 0.000 1.159 34 G CA 0.094 45.334 45.100 0.233 0.000 0.763 34 G HN 0.739 nan 8.290 nan 0.000 0.549 35 S N -1.974 113.810 115.700 0.141 0.000 2.685 35 S HA 0.648 5.125 4.470 0.011 0.000 0.282 35 S C -0.041 174.598 174.600 0.066 0.000 1.159 35 S CA -0.414 57.859 58.200 0.121 0.000 0.833 35 S CB 1.920 65.312 63.200 0.320 0.000 1.151 35 S HN -0.096 nan 8.310 nan 0.000 0.485 36 S N 0.168 115.903 115.700 0.058 0.000 2.819 36 S HA 0.365 4.842 4.470 0.011 0.000 0.249 36 S C -0.491 174.192 174.600 0.139 0.000 1.030 36 S CA -0.443 57.797 58.200 0.067 0.000 1.052 36 S CB -0.377 62.835 63.200 0.020 0.000 1.017 36 S HN 0.690 nan 8.310 nan 0.000 0.576 37 N N 1.287 120.106 118.700 0.199 0.000 2.430 37 N HA 0.454 5.200 4.740 0.011 0.000 0.292 37 N C -1.263 174.460 175.510 0.355 0.000 1.051 37 N CA -0.418 52.798 53.050 0.278 0.000 0.917 37 N CB 1.044 39.726 38.487 0.326 0.000 1.164 37 N HN 0.283 nan 8.380 nan 0.000 0.484 38 F N 2.028 122.062 119.950 0.141 0.000 2.405 38 F HA 0.698 5.231 4.527 0.010 0.000 0.355 38 F C -0.444 175.375 175.800 0.031 0.000 1.121 38 F CA -0.630 57.405 58.000 0.058 0.000 1.112 38 F CB 0.448 39.477 39.000 0.050 0.000 1.126 38 F HN 0.470 nan 8.300 nan 0.000 0.481 39 A N 5.552 128.241 122.820 -0.219 0.000 2.549 39 A HA 0.742 5.068 4.320 0.011 0.000 0.297 39 A C -1.563 175.756 177.584 -0.441 0.000 1.061 39 A CA -0.516 51.227 52.037 -0.489 0.000 0.690 39 A CB 1.735 20.290 19.000 -0.742 0.000 1.287 39 A HN 1.039 nan 8.150 nan 0.000 0.402 40 V N -0.848 118.820 119.914 -0.410 0.000 2.925 40 V HA 0.918 5.045 4.120 0.011 0.000 0.311 40 V C 0.366 176.443 176.094 -0.028 0.000 1.104 40 V CA -0.262 61.940 62.300 -0.164 0.000 0.954 40 V CB 1.284 32.968 31.823 -0.231 0.000 1.022 40 V HN 1.851 nan 8.190 nan 0.000 0.427 41 G N 1.588 110.464 108.800 0.127 0.000 2.305 41 G HA2 0.511 4.477 3.960 0.011 0.000 0.243 41 G HA3 0.511 4.477 3.960 0.011 0.000 0.243 41 G C 0.538 175.487 174.900 0.082 0.000 1.288 41 G CA 0.188 45.349 45.100 0.101 0.000 0.901 41 G HN 1.943 nan 8.290 nan 0.000 0.516 42 A N 1.540 124.361 122.820 0.001 0.000 2.589 42 A HA 0.783 5.109 4.320 0.011 0.000 0.283 42 A C 0.729 178.129 177.584 -0.306 0.000 1.187 42 A CA 0.682 52.714 52.037 -0.008 0.000 0.957 42 A CB 0.129 19.130 19.000 0.003 0.000 1.175 42 A HN 1.832 nan 8.150 nan 0.000 0.532 43 A N -0.068 122.396 122.820 -0.593 0.000 2.594 43 A HA 0.739 5.065 4.320 0.011 0.000 0.295 43 A C -3.276 173.768 177.584 -0.901 0.000 1.071 43 A CA -1.415 50.139 52.037 -0.806 0.000 0.685 43 A CB 0.518 19.328 19.000 -0.316 0.000 1.285 43 A HN 0.024 nan 8.150 nan 0.000 0.405 44 P HA 0.206 nan 4.420 nan 0.000 0.266 44 P C -0.749 176.489 177.300 -0.102 0.000 1.186 44 P CA 0.790 63.725 63.100 -0.275 0.000 0.767 44 P CB 0.156 31.793 31.700 -0.106 0.000 0.820 45 H N 2.414 121.405 119.070 -0.133 0.000 3.123 45 H HA 0.155 4.718 4.556 0.010 0.000 0.346 45 H C -2.279 172.976 175.328 -0.121 0.000 1.138 45 H CA -1.542 54.416 56.048 -0.149 0.000 1.273 45 H CB 1.744 31.387 29.762 -0.199 0.000 1.926 45 H HN 0.146 nan 8.280 nan 0.000 0.524 46 P HA -0.095 nan 4.420 nan 0.000 0.217 46 P C 0.946 178.384 177.300 0.231 0.000 1.148 46 P CA 1.516 64.500 63.100 -0.193 0.000 0.834 46 P CB -0.020 31.375 31.700 -0.508 0.000 0.783 47 F N -2.400 117.727 119.950 0.295 0.000 2.727 47 F HA 0.180 4.713 4.527 0.010 0.000 0.302 47 F C 0.907 176.605 175.800 -0.170 0.000 1.097 47 F CA -0.633 57.409 58.000 0.069 0.000 1.330 47 F CB 0.281 39.314 39.000 0.055 0.000 1.084 47 F HN -0.230 nan 8.300 nan 0.000 0.578 48 L N 0.417 121.673 121.223 0.056 0.000 2.264 48 L HA 0.240 4.586 4.340 0.011 0.000 0.289 48 L C 0.782 177.704 176.870 0.087 0.000 1.044 48 L CA -0.288 54.473 54.840 -0.132 0.000 0.807 48 L CB 1.117 43.045 42.059 -0.218 0.000 1.192 48 L HN 0.196 nan 8.230 nan 0.000 0.425 49 H N 3.144 122.171 119.070 -0.072 0.000 2.544 49 H HA 0.119 4.681 4.556 0.011 0.000 0.269 49 H C 0.098 175.385 175.328 -0.069 0.000 0.970 49 H CA -0.118 55.896 56.048 -0.057 0.000 1.219 49 H CB 0.487 30.203 29.762 -0.075 0.000 1.421 49 H HN 0.532 nan 8.280 nan 0.000 0.555 50 R N -0.418 120.104 120.500 0.038 0.000 2.712 50 R HA 0.317 4.663 4.340 0.011 0.000 0.272 50 R C -2.053 174.239 176.300 -0.014 0.000 1.032 50 R CA -1.029 55.023 56.100 -0.080 0.000 0.874 50 R CB 1.312 31.560 30.300 -0.086 0.000 1.256 50 R HN 0.048 nan 8.270 nan 0.000 0.468 51 Y N -2.086 118.191 120.300 -0.039 0.000 2.689 51 Y HA 0.507 5.063 4.550 0.011 0.000 0.333 51 Y C -1.669 174.258 175.900 0.045 0.000 1.208 51 Y CA -1.725 56.357 58.100 -0.030 0.000 1.055 51 Y CB 0.527 38.948 38.460 -0.064 0.000 1.304 51 Y HN 0.607 nan 8.280 nan 0.000 0.455 52 Y N 2.718 123.113 120.300 0.158 0.000 2.436 52 Y HA 0.353 4.910 4.550 0.010 0.000 0.336 52 Y C -0.502 175.454 175.900 0.095 0.000 1.049 52 Y CA -0.644 57.484 58.100 0.047 0.000 1.294 52 Y CB 0.830 39.275 38.460 -0.026 0.000 1.179 52 Y HN 0.674 nan 8.280 nan 0.000 0.520 53 Q N 7.146 126.839 119.800 -0.179 0.000 2.509 53 Q HA 0.274 4.620 4.340 0.011 0.000 0.236 53 Q C 0.911 176.561 176.000 -0.584 0.000 1.073 53 Q CA -0.428 55.203 55.803 -0.288 0.000 0.867 53 Q CB 0.978 29.633 28.738 -0.138 0.000 1.181 53 Q HN 0.805 nan 8.270 nan 0.000 0.526 54 R N 1.103 121.047 120.500 -0.926 0.000 2.127 54 R HA -0.217 4.129 4.340 0.011 0.000 0.238 54 R C 2.152 178.140 176.300 -0.518 0.000 1.134 54 R CA 1.614 57.079 56.100 -1.058 0.000 0.975 54 R CB 0.063 29.492 30.300 -1.451 0.000 0.865 54 R HN 0.610 nan 8.270 nan 0.000 0.447 55 Q N 0.973 120.581 119.800 -0.321 0.000 2.291 55 Q HA -0.144 4.202 4.340 0.011 0.000 0.206 55 Q C 1.621 177.570 176.000 -0.085 0.000 0.976 55 Q CA 1.419 57.137 55.803 -0.142 0.000 0.875 55 Q CB -0.159 28.520 28.738 -0.098 0.000 0.927 55 Q HN 0.441 nan 8.270 nan 0.000 0.450 56 L N 0.992 122.150 121.223 -0.108 0.000 2.591 56 L HA 0.193 4.540 4.340 0.011 0.000 0.228 56 L C 1.024 177.890 176.870 -0.007 0.000 1.133 56 L CA -0.068 54.742 54.840 -0.050 0.000 0.880 56 L CB 0.217 42.245 42.059 -0.053 0.000 1.033 56 L HN 0.017 nan 8.230 nan 0.000 0.450 57 S N -0.534 115.166 115.700 0.001 0.000 2.437 57 S HA 0.216 4.692 4.470 0.011 0.000 0.305 57 S C 1.119 175.792 174.600 0.121 0.000 1.109 57 S CA -0.473 57.780 58.200 0.088 0.000 1.099 57 S CB 1.426 64.729 63.200 0.170 0.000 1.004 57 S HN 0.280 nan 8.310 nan 0.000 0.475 58 S N 2.850 118.610 115.700 0.099 0.000 2.496 58 S HA -0.054 4.422 4.470 0.011 0.000 0.224 58 S C 1.401 176.061 174.600 0.100 0.000 0.996 58 S CA 0.864 59.117 58.200 0.089 0.000 0.927 58 S CB -0.620 62.614 63.200 0.058 0.000 0.774 58 S HN 0.830 nan 8.310 nan 0.000 0.524 59 T N -1.893 112.735 114.554 0.123 0.000 3.081 59 T HA 0.192 4.548 4.350 0.011 0.000 0.250 59 T C 0.369 175.153 174.700 0.140 0.000 1.100 59 T CA -0.445 61.721 62.100 0.109 0.000 1.038 59 T CB -0.698 68.231 68.868 0.101 0.000 0.962 59 T HN 0.448 nan 8.240 nan 0.000 0.516 60 Y N 3.312 123.660 120.300 0.080 0.000 2.597 60 Y HA 0.352 4.908 4.550 0.010 0.000 0.336 60 Y C 0.122 176.060 175.900 0.065 0.000 1.216 60 Y CA -0.947 57.211 58.100 0.096 0.000 1.463 60 Y CB 0.384 38.892 38.460 0.079 0.000 1.303 60 Y HN 0.042 nan 8.280 nan 0.000 0.576 61 R N 4.778 124.770 120.500 -0.847 0.000 2.514 61 R HA 0.174 4.520 4.340 0.011 0.000 0.296 61 R C -1.581 174.194 176.300 -0.875 0.000 1.012 61 R CA -1.027 54.657 56.100 -0.693 0.000 0.897 61 R CB 1.367 31.507 30.300 -0.267 0.000 1.184 61 R HN 0.655 nan 8.270 nan 0.000 0.440 62 D N 3.117 123.120 120.400 -0.663 0.000 2.308 62 D HA 0.105 4.751 4.640 0.011 0.000 0.251 62 D C 0.593 176.826 176.300 -0.111 0.000 1.127 62 D CA -0.093 53.747 54.000 -0.268 0.000 0.876 62 D CB 1.355 42.132 40.800 -0.038 0.000 1.176 62 D HN 0.494 nan 8.370 nan 0.000 0.446 63 L N 3.015 124.223 121.223 -0.026 0.000 2.607 63 L HA 0.174 4.520 4.340 0.011 0.000 0.228 63 L C 0.438 177.321 176.870 0.021 0.000 1.123 63 L CA -0.185 54.656 54.840 0.000 0.000 0.890 63 L CB 0.001 42.076 42.059 0.026 0.000 1.103 63 L HN 0.386 nan 8.230 nan 0.000 0.468 64 R N 1.363 121.883 120.500 0.034 0.000 3.022 64 R HA -0.201 4.146 4.340 0.011 0.000 0.248 64 R C -0.303 176.022 176.300 0.042 0.000 0.874 64 R CA 0.678 56.802 56.100 0.040 0.000 0.626 64 R CB -1.336 28.980 30.300 0.026 0.000 1.255 64 R HN 0.219 nan 8.270 nan 0.000 0.496 65 K N 0.114 120.548 120.400 0.057 0.000 2.582 65 K HA 0.334 4.660 4.320 0.011 0.000 0.259 65 K C -0.001 176.643 176.600 0.074 0.000 0.973 65 K CA 0.025 56.346 56.287 0.056 0.000 0.880 65 K CB 1.289 33.819 32.500 0.051 0.000 1.310 65 K HN 0.285 nan 8.250 nan 0.000 0.443 66 G N 1.350 110.192 108.800 0.070 0.000 2.616 66 G HA2 0.528 4.495 3.960 0.011 0.000 0.268 66 G HA3 0.528 4.495 3.960 0.011 0.000 0.268 66 G C -1.010 173.949 174.900 0.098 0.000 1.213 66 G CA -0.346 44.807 45.100 0.088 0.000 0.926 66 G HN 0.417 nan 8.290 nan 0.000 0.523 67 V N -0.141 119.851 119.914 0.129 0.000 3.077 67 V HA 0.656 4.782 4.120 0.011 0.000 0.299 67 V C -2.103 174.041 176.094 0.083 0.000 1.276 67 V CA -0.956 61.408 62.300 0.107 0.000 0.993 67 V CB 1.897 33.805 31.823 0.142 0.000 1.076 67 V HN 0.931 nan 8.190 nan 0.000 0.434 68 Y N 5.071 125.252 120.300 -0.198 0.000 2.425 68 Y HA 0.839 5.395 4.550 0.010 0.000 0.344 68 Y C -1.347 174.181 175.900 -0.620 0.000 0.969 68 Y CA -0.726 57.157 58.100 -0.362 0.000 1.052 68 Y CB 2.318 40.642 38.460 -0.226 0.000 1.215 68 Y HN 0.502 nan 8.280 nan 0.000 0.451 69 V N 8.212 127.048 119.914 -1.796 0.000 2.567 69 V HA 0.459 4.585 4.120 0.011 0.000 0.298 69 V C -2.628 172.393 176.094 -1.787 0.000 1.047 69 V CA -1.484 59.797 62.300 -1.697 0.000 0.880 69 V CB 1.943 32.717 31.823 -1.749 0.000 1.009 69 V HN 0.692 nan 8.190 nan 0.000 0.429 70 P HA 0.581 nan 4.420 nan 0.000 0.296 70 P C -1.790 175.076 177.300 -0.724 0.000 1.301 70 P CA -0.487 62.125 63.100 -0.813 0.000 0.862 70 P CB 1.717 33.193 31.700 -0.374 0.000 1.046 71 Y N -0.684 119.531 120.300 -0.142 0.000 2.630 71 Y HA 0.275 4.831 4.550 0.010 0.000 0.337 71 Y C 2.250 178.154 175.900 0.006 0.000 1.051 71 Y CA -0.390 57.693 58.100 -0.028 0.000 1.121 71 Y CB 0.522 39.018 38.460 0.060 0.000 1.299 71 Y HN 0.197 nan 8.280 nan 0.000 0.498 72 T N -0.137 114.537 114.554 0.199 0.000 2.721 72 T HA -0.204 4.152 4.350 0.011 0.000 0.268 72 T C 0.042 174.808 174.700 0.111 0.000 1.038 72 T CA 1.640 63.803 62.100 0.105 0.000 1.145 72 T CB -0.251 68.661 68.868 0.074 0.000 0.858 72 T HN 0.454 nan 8.240 nan 0.000 0.459 73 Q N -0.599 119.298 119.800 0.161 0.000 2.269 73 Q HA 0.517 4.864 4.340 0.011 0.000 0.263 73 Q C -0.290 175.844 176.000 0.224 0.000 0.983 73 Q CA -0.429 55.463 55.803 0.149 0.000 0.777 73 Q CB 2.375 31.175 28.738 0.104 0.000 1.273 73 Q HN 0.446 nan 8.270 nan 0.000 0.440 74 G N 2.301 111.238 108.800 0.228 0.000 2.663 74 G HA2 -0.060 3.906 3.960 0.011 0.000 0.686 74 G HA3 -0.060 3.906 3.960 0.011 0.000 0.686 74 G C -1.322 173.767 174.900 0.315 0.000 1.246 74 G CA -0.537 44.750 45.100 0.311 0.000 0.795 74 G HN 0.612 nan 8.290 nan 0.000 0.627 75 K N -0.653 119.882 120.400 0.224 0.000 2.642 75 K HA 0.744 5.070 4.320 0.011 0.000 0.290 75 K C -0.713 175.832 176.600 -0.092 0.000 1.006 75 K CA -0.937 55.299 56.287 -0.086 0.000 0.869 75 K CB 1.791 34.215 32.500 -0.127 0.000 1.499 75 K HN 1.715 nan 8.250 nan 0.000 0.403 76 W N 0.335 121.439 121.300 -0.327 0.000 3.005 76 W HA 0.545 5.212 4.660 0.012 0.000 0.343 76 W C -1.713 174.710 176.519 -0.161 0.000 1.243 76 W CA -0.757 56.433 57.345 -0.260 0.000 1.186 76 W CB 0.988 30.151 29.460 -0.495 0.000 1.453 76 W HN 0.884 nan 8.180 nan 0.000 0.575 77 E N 1.081 121.551 120.200 0.451 0.000 2.383 77 E HA 0.814 5.170 4.350 0.011 0.000 0.275 77 E C -0.641 176.228 176.600 0.448 0.000 0.918 77 E CA -0.872 55.762 56.400 0.390 0.000 0.764 77 E CB 2.578 32.436 29.700 0.263 0.000 1.252 77 E HN 0.847 nan 8.360 nan 0.000 0.449 78 G N 0.763 109.791 108.800 0.381 0.000 2.490 78 G HA2 0.311 4.278 3.960 0.011 0.000 0.308 78 G HA3 0.311 4.278 3.960 0.011 0.000 0.308 78 G C -1.456 173.558 174.900 0.191 0.000 1.286 78 G CA -0.725 44.519 45.100 0.239 0.000 0.825 78 G HN 0.369 nan 8.290 nan 0.000 0.479 79 E N 0.278 120.562 120.200 0.140 0.000 2.179 79 E HA 0.465 4.822 4.350 0.011 0.000 0.275 79 E C -0.295 176.396 176.600 0.150 0.000 0.945 79 E CA -0.482 55.998 56.400 0.134 0.000 0.792 79 E CB 2.284 32.054 29.700 0.117 0.000 1.125 79 E HN 0.335 nan 8.360 nan 0.000 0.397 80 L N 1.385 122.693 121.223 0.141 0.000 2.395 80 L HA 0.595 4.941 4.340 0.011 0.000 0.269 80 L C 0.852 177.809 176.870 0.145 0.000 1.133 80 L CA -0.021 54.901 54.840 0.138 0.000 0.812 80 L CB 0.978 43.104 42.059 0.113 0.000 1.125 80 L HN 0.613 nan 8.230 nan 0.000 0.452 81 G N 0.309 109.201 108.800 0.152 0.000 2.495 81 G HA2 0.558 4.524 3.960 0.011 0.000 0.294 81 G HA3 0.558 4.524 3.960 0.011 0.000 0.294 81 G C -1.293 173.679 174.900 0.121 0.000 1.397 81 G CA -0.140 45.035 45.100 0.125 0.000 0.790 81 G HN 0.586 nan 8.290 nan 0.000 0.486 82 T N -1.940 112.647 114.554 0.056 0.000 2.906 82 T HA 0.787 5.143 4.350 0.011 0.000 0.295 82 T C -1.469 173.316 174.700 0.141 0.000 1.075 82 T CA -0.625 61.533 62.100 0.097 0.000 1.005 82 T CB 2.939 71.835 68.868 0.046 0.000 1.136 82 T HN 0.710 nan 8.240 nan 0.000 0.498 83 D N -0.122 120.381 120.400 0.172 0.000 2.725 83 D HA 0.325 4.972 4.640 0.011 0.000 0.292 83 D C -1.025 175.368 176.300 0.156 0.000 1.288 83 D CA -0.662 53.455 54.000 0.195 0.000 0.784 83 D CB 1.629 42.613 40.800 0.306 0.000 1.308 83 D HN 0.696 nan 8.370 nan 0.000 0.429 84 L N 0.891 122.195 121.223 0.136 0.000 2.349 84 L HA 0.556 4.902 4.340 0.011 0.000 0.275 84 L C -0.123 176.821 176.870 0.124 0.000 1.115 84 L CA -0.590 54.316 54.840 0.110 0.000 0.820 84 L CB 1.110 43.219 42.059 0.082 0.000 1.135 84 L HN 0.096 nan 8.230 nan 0.000 0.445 85 V N 1.831 121.828 119.914 0.138 0.000 2.789 85 V HA 0.586 4.712 4.120 0.011 0.000 0.311 85 V C -0.346 175.818 176.094 0.117 0.000 1.073 85 V CA -0.444 61.947 62.300 0.151 0.000 0.921 85 V CB 2.227 34.209 31.823 0.265 0.000 1.009 85 V HN 0.856 nan 8.190 nan 0.000 0.426 86 S N 3.029 118.770 115.700 0.067 0.000 2.618 86 S HA 0.736 5.213 4.470 0.011 0.000 0.277 86 S C -0.964 173.642 174.600 0.009 0.000 1.138 86 S CA -0.564 57.662 58.200 0.044 0.000 0.844 86 S CB 1.992 65.205 63.200 0.022 0.000 1.127 86 S HN 0.561 nan 8.310 nan 0.000 0.474 87 I N 2.596 123.170 120.570 0.007 0.000 2.495 87 I HA 0.272 4.448 4.170 0.011 0.000 0.277 87 I C -2.074 174.021 176.117 -0.038 0.000 1.045 87 I CA -2.163 59.128 61.300 -0.014 0.000 1.135 87 I CB 1.737 39.744 38.000 0.013 0.000 1.241 87 I HN 0.380 nan 8.210 nan 0.000 0.469 88 P HA -0.214 nan 4.420 nan 0.000 0.216 88 P C 0.612 177.739 177.300 -0.287 0.000 1.167 88 P CA 1.655 64.609 63.100 -0.243 0.000 0.914 88 P CB 0.048 31.523 31.700 -0.374 0.000 0.793 89 H N -1.191 117.897 119.070 0.029 0.000 2.579 89 H HA 0.512 5.075 4.556 0.011 0.000 0.289 89 H C 1.035 176.383 175.328 0.033 0.000 1.270 89 H CA 0.194 56.260 56.048 0.030 0.000 1.060 89 H CB -0.392 29.388 29.762 0.030 0.000 1.554 89 H HN 0.145 nan 8.280 nan 0.000 0.515 90 G N 0.815 109.670 108.800 0.092 0.000 3.085 90 G HA2 0.285 4.251 3.960 0.011 0.000 0.264 90 G HA3 0.285 4.251 3.960 0.011 0.000 0.264 90 G C -2.628 172.310 174.900 0.063 0.000 1.206 90 G CA -1.181 43.968 45.100 0.083 0.000 0.809 90 G HN -0.051 nan 8.290 nan 0.000 0.592 91 P HA 0.105 nan 4.420 nan 0.000 0.268 91 P C -0.737 176.578 177.300 0.026 0.000 1.205 91 P CA -0.113 63.012 63.100 0.042 0.000 0.771 91 P CB 0.873 32.592 31.700 0.031 0.000 0.858 92 N N 2.920 121.634 118.700 0.023 0.000 2.971 92 N HA 0.214 4.960 4.740 0.011 0.000 0.294 92 N C -0.383 175.131 175.510 0.006 0.000 1.210 92 N CA -0.177 52.881 53.050 0.014 0.000 1.157 92 N CB -0.810 37.688 38.487 0.018 0.000 1.450 92 N HN 0.231 nan 8.380 nan 0.000 0.527 93 V N -1.417 118.497 119.914 -0.001 0.000 3.202 93 V HA 0.740 4.867 4.120 0.011 0.000 0.306 93 V C -0.318 175.771 176.094 -0.009 0.000 1.283 93 V CA -0.851 61.440 62.300 -0.016 0.000 1.065 93 V CB 1.859 33.657 31.823 -0.042 0.000 1.079 93 V HN 0.141 nan 8.190 nan 0.000 0.448 94 T N 1.516 116.059 114.554 -0.018 0.000 2.991 94 T HA 0.747 5.103 4.350 0.011 0.000 0.303 94 T C -0.688 174.000 174.700 -0.020 0.000 1.015 94 T CA -0.189 61.911 62.100 0.000 0.000 1.007 94 T CB 1.380 70.253 68.868 0.009 0.000 1.034 94 T HN 1.730 nan 8.240 nan 0.000 0.446 95 V N 1.354 121.263 119.914 -0.007 0.000 3.040 95 V HA 0.778 4.904 4.120 0.011 0.000 0.312 95 V C -0.593 175.511 176.094 0.017 0.000 1.115 95 V CA -1.549 60.726 62.300 -0.041 0.000 0.998 95 V CB 2.121 33.855 31.823 -0.148 0.000 1.042 95 V HN 0.846 nan 8.190 nan 0.000 0.433 96 R N 2.088 122.590 120.500 0.004 0.000 2.207 96 R HA 0.814 5.160 4.340 0.011 0.000 0.334 96 R C -0.314 176.019 176.300 0.055 0.000 1.013 96 R CA 0.386 56.514 56.100 0.046 0.000 0.858 96 R CB 0.874 31.191 30.300 0.028 0.000 1.094 96 R HN 1.310 nan 8.270 nan 0.000 0.457 97 A N 3.951 126.855 122.820 0.140 0.000 2.479 97 A HA 0.453 4.780 4.320 0.011 0.000 0.296 97 A C -1.059 176.666 177.584 0.236 0.000 1.121 97 A CA -1.091 51.058 52.037 0.187 0.000 0.743 97 A CB 1.300 20.492 19.000 0.319 0.000 1.323 97 A HN 0.775 nan 8.150 nan 0.000 0.415 98 N N 0.256 119.096 118.700 0.233 0.000 2.518 98 N HA 0.420 5.166 4.740 0.011 0.000 0.266 98 N C -0.910 174.752 175.510 0.255 0.000 1.196 98 N CA 0.629 53.803 53.050 0.207 0.000 0.947 98 N CB 0.615 39.207 38.487 0.175 0.000 1.098 98 N HN 0.507 nan 8.380 nan 0.000 0.450 99 I N 0.685 121.334 120.570 0.132 0.000 2.534 99 I HA 0.331 4.507 4.170 0.011 0.000 0.288 99 I C -0.468 175.640 176.117 -0.015 0.000 1.077 99 I CA -1.012 60.249 61.300 -0.065 0.000 1.051 99 I CB 2.011 39.915 38.000 -0.160 0.000 1.234 99 I HN 0.360 nan 8.210 nan 0.000 0.425 100 A N 4.767 127.526 122.820 -0.102 0.000 2.252 100 A HA 0.786 5.113 4.320 0.011 0.000 0.309 100 A C 0.165 177.662 177.584 -0.144 0.000 1.285 100 A CA -0.471 51.548 52.037 -0.030 0.000 0.900 100 A CB 0.717 19.757 19.000 0.067 0.000 1.157 100 A HN 0.810 nan 8.150 nan 0.000 0.536 101 A N 4.044 126.863 122.820 -0.001 0.000 2.415 101 A HA 0.514 4.840 4.320 0.011 0.000 0.309 101 A C 0.138 177.693 177.584 -0.047 0.000 1.356 101 A CA -0.308 51.734 52.037 0.009 0.000 0.998 101 A CB -0.582 18.459 19.000 0.068 0.000 1.145 101 A HN 0.773 nan 8.150 nan 0.000 0.545 102 I N 3.530 124.005 120.570 -0.159 0.000 2.578 102 I HA -0.012 4.164 4.170 0.011 0.000 0.286 102 I C 1.618 177.745 176.117 0.016 0.000 1.126 102 I CA 0.468 61.692 61.300 -0.127 0.000 1.380 102 I CB 0.710 38.558 38.000 -0.252 0.000 1.408 102 I HN 0.835 nan 8.210 nan 0.000 0.532 103 T N 1.169 115.764 114.554 0.069 0.000 3.015 103 T HA 0.184 4.541 4.350 0.011 0.000 0.250 103 T C 0.458 175.214 174.700 0.094 0.000 1.057 103 T CA -0.097 62.034 62.100 0.053 0.000 1.066 103 T CB 0.421 69.317 68.868 0.046 0.000 0.959 103 T HN 0.613 nan 8.240 nan 0.000 0.488 104 E N 0.646 120.937 120.200 0.152 0.000 2.343 104 E HA 0.537 4.893 4.350 0.011 0.000 0.278 104 E C -1.559 175.173 176.600 0.219 0.000 0.910 104 E CA -0.670 55.833 56.400 0.171 0.000 0.757 104 E CB 2.080 31.860 29.700 0.132 0.000 1.218 104 E HN 0.362 nan 8.360 nan 0.000 0.435 105 S N 2.361 118.197 115.700 0.226 0.000 2.596 105 S HA 0.563 5.040 4.470 0.011 0.000 0.270 105 S C -1.643 173.086 174.600 0.215 0.000 1.155 105 S CA -1.001 57.328 58.200 0.214 0.000 0.827 105 S CB 1.886 65.173 63.200 0.145 0.000 1.130 105 S HN 0.440 nan 8.310 nan 0.000 0.467 106 D N 0.339 120.862 120.400 0.204 0.000 2.686 106 D HA 0.390 5.037 4.640 0.011 0.000 0.249 106 D C -0.880 175.551 176.300 0.219 0.000 1.260 106 D CA -0.375 53.741 54.000 0.193 0.000 0.910 106 D CB 0.852 41.744 40.800 0.153 0.000 1.323 106 D HN 0.736 nan 8.370 nan 0.000 0.561 107 K N 2.136 122.674 120.400 0.229 0.000 3.035 107 K HA -0.254 4.072 4.320 0.011 0.000 0.262 107 K C 0.149 176.903 176.600 0.256 0.000 1.024 107 K CA 0.579 57.003 56.287 0.229 0.000 0.748 107 K CB -1.311 31.297 32.500 0.181 0.000 1.247 107 K HN 0.417 nan 8.250 nan 0.000 0.482 108 F N 0.176 120.157 119.950 0.051 0.000 2.387 108 F HA 0.268 4.801 4.527 0.010 0.000 0.278 108 F C 0.620 176.377 175.800 -0.071 0.000 1.010 108 F CA -0.011 57.962 58.000 -0.044 0.000 1.236 108 F CB 0.329 39.202 39.000 -0.213 0.000 1.137 108 F HN -0.041 nan 8.300 nan 0.000 0.604 109 F N 2.456 122.389 119.950 -0.029 0.000 2.495 109 F HA 0.246 4.780 4.527 0.011 0.000 0.365 109 F C 0.129 175.823 175.800 -0.176 0.000 1.090 109 F CA -0.194 57.584 58.000 -0.369 0.000 1.235 109 F CB 0.211 38.980 39.000 -0.384 0.000 1.119 109 F HN -0.235 nan 8.300 nan 0.000 0.562 110 I N 2.868 123.234 120.570 -0.341 0.000 2.359 110 I HA 0.124 4.300 4.170 0.011 0.000 0.294 110 I C -0.045 175.718 176.117 -0.589 0.000 0.987 110 I CA -0.896 60.197 61.300 -0.345 0.000 1.225 110 I CB 1.321 39.144 38.000 -0.296 0.000 1.366 110 I HN 0.509 nan 8.210 nan 0.000 0.466 111 N N 4.695 122.812 118.700 -0.971 0.000 2.427 111 N HA 0.174 4.920 4.740 0.011 0.000 0.269 111 N C 0.751 175.939 175.510 -0.537 0.000 1.235 111 N CA 1.242 53.627 53.050 -1.109 0.000 0.934 111 N CB 0.422 38.061 38.487 -1.414 0.000 1.121 111 N HN 0.862 nan 8.380 nan 0.000 0.480 112 G N 2.074 110.617 108.800 -0.428 0.000 2.137 112 G HA2 -0.293 3.673 3.960 0.011 0.000 0.237 112 G HA3 -0.293 3.673 3.960 0.011 0.000 0.237 112 G C 0.892 175.623 174.900 -0.281 0.000 1.002 112 G CA 0.603 45.533 45.100 -0.284 0.000 0.702 112 G HN 0.846 nan 8.290 nan 0.000 0.515 113 S N -0.765 114.676 115.700 -0.431 0.000 2.446 113 S HA 0.065 4.541 4.470 0.011 0.000 0.225 113 S C 1.344 175.749 174.600 -0.325 0.000 1.016 113 S CA 1.344 59.310 58.200 -0.390 0.000 0.943 113 S CB -0.224 62.484 63.200 -0.820 0.000 0.786 113 S HN 1.449 nan 8.310 nan 0.000 0.508 114 N N 0.048 118.454 118.700 -0.490 0.000 2.984 114 N HA -0.119 4.627 4.740 0.011 0.000 0.227 114 N C -0.523 174.618 175.510 -0.615 0.000 0.903 114 N CA 0.909 53.678 53.050 -0.468 0.000 0.995 114 N CB -1.231 37.098 38.487 -0.263 0.000 1.065 114 N HN 0.847 nan 8.380 nan 0.000 0.585 115 W N 0.340 121.322 121.300 -0.530 0.000 2.689 115 W HA 0.642 5.308 4.660 0.010 0.000 0.340 115 W C -0.228 176.150 176.519 -0.235 0.000 1.060 115 W CA -0.514 56.563 57.345 -0.446 0.000 1.218 115 W CB 0.546 29.811 29.460 -0.324 0.000 1.410 115 W HN -0.080 nan 8.180 nan 0.000 0.528 116 E N 1.421 121.720 120.200 0.165 0.000 2.660 116 E HA 0.365 4.722 4.350 0.011 0.000 0.216 116 E C 0.476 177.285 176.600 0.348 0.000 0.986 116 E CA -0.069 56.382 56.400 0.084 0.000 1.037 116 E CB 1.363 31.016 29.700 -0.077 0.000 1.041 116 E HN 0.642 nan 8.360 nan 0.000 0.480 117 G N 0.145 109.244 108.800 0.498 0.000 2.645 117 G HA2 0.664 4.630 3.960 0.011 0.000 0.292 117 G HA3 0.664 4.630 3.960 0.011 0.000 0.292 117 G C -1.752 173.276 174.900 0.214 0.000 1.415 117 G CA -0.683 44.618 45.100 0.336 0.000 0.785 117 G HN 0.076 nan 8.290 nan 0.000 0.483 118 I N -0.459 120.200 120.570 0.148 0.000 2.656 118 I HA 0.654 4.830 4.170 0.011 0.000 0.292 118 I C -1.792 174.432 176.117 0.178 0.000 1.144 118 I CA -1.190 60.145 61.300 0.058 0.000 1.038 118 I CB 2.198 40.282 38.000 0.139 0.000 1.244 118 I HN 0.488 nan 8.210 nan 0.000 0.420 119 L N 7.721 128.972 121.223 0.046 0.000 2.324 119 L HA 0.663 5.010 4.340 0.011 0.000 0.274 119 L C -0.083 176.776 176.870 -0.018 0.000 1.012 119 L CA -0.042 54.797 54.840 -0.002 0.000 0.859 119 L CB 1.067 42.971 42.059 -0.258 0.000 1.224 119 L HN 0.631 nan 8.230 nan 0.000 0.429 120 G N 5.068 113.923 108.800 0.092 0.000 2.360 120 G HA2 0.372 4.338 3.960 0.011 0.000 0.279 120 G HA3 0.372 4.338 3.960 0.011 0.000 0.279 120 G C 0.420 175.333 174.900 0.021 0.000 1.189 120 G CA -0.375 44.773 45.100 0.079 0.000 0.941 120 G HN 0.742 nan 8.290 nan 0.000 0.445 121 L N 2.013 123.207 121.223 -0.048 0.000 2.607 121 L HA 0.259 4.605 4.340 0.011 0.000 0.228 121 L C 1.907 178.774 176.870 -0.004 0.000 1.123 121 L CA -0.113 54.660 54.840 -0.111 0.000 0.890 121 L CB -0.074 41.737 42.059 -0.413 0.000 1.103 121 L HN 0.588 nan 8.230 nan 0.000 0.468 122 A N -0.831 121.971 122.820 -0.030 0.000 2.336 122 A HA 0.399 4.725 4.320 0.011 0.000 0.278 122 A C -0.594 176.789 177.584 -0.335 0.000 1.371 122 A CA -0.130 51.724 52.037 -0.304 0.000 0.842 122 A CB -0.008 18.865 19.000 -0.212 0.000 1.363 122 A HN 0.092 nan 8.150 nan 0.000 0.517 123 Y N -1.823 118.370 120.300 -0.178 0.000 2.326 123 Y HA 0.431 4.988 4.550 0.010 0.000 0.324 123 Y C 1.662 177.549 175.900 -0.022 0.000 1.291 123 Y CA 0.149 58.214 58.100 -0.058 0.000 1.348 123 Y CB 0.773 39.206 38.460 -0.044 0.000 1.294 123 Y HN 0.651 nan 8.280 nan 0.000 0.525 124 A N 0.603 123.542 122.820 0.197 0.000 1.986 124 A HA -0.262 4.064 4.320 0.011 0.000 0.220 124 A C 1.988 179.624 177.584 0.086 0.000 1.171 124 A CA 2.003 54.109 52.037 0.116 0.000 0.640 124 A CB -0.844 18.220 19.000 0.106 0.000 0.811 124 A HN 0.971 nan 8.150 nan 0.000 0.451 125 E N 0.043 120.306 120.200 0.105 0.000 2.187 125 E HA -0.203 4.154 4.350 0.011 0.000 0.199 125 E C 1.451 178.091 176.600 0.068 0.000 1.004 125 E CA 1.607 58.058 56.400 0.085 0.000 0.813 125 E CB -0.274 29.493 29.700 0.111 0.000 0.736 125 E HN 0.850 nan 8.360 nan 0.000 0.468 126 I N -2.883 117.696 120.570 0.015 0.000 3.941 126 I HA 0.422 4.598 4.170 0.011 0.000 0.335 126 I C 0.406 176.478 176.117 -0.075 0.000 1.402 126 I CA -0.636 60.614 61.300 -0.082 0.000 1.112 126 I CB 0.452 38.239 38.000 -0.356 0.000 1.043 126 I HN -0.088 nan 8.210 nan 0.000 0.395 127 A N 1.934 124.745 122.820 -0.015 0.000 2.407 127 A HA 0.616 4.942 4.320 0.011 0.000 0.248 127 A C 0.066 177.643 177.584 -0.013 0.000 1.082 127 A CA -0.301 51.738 52.037 0.004 0.000 0.785 127 A CB 0.431 19.459 19.000 0.047 0.000 1.020 127 A HN 0.335 nan 8.150 nan 0.000 0.489 128 R N 2.020 122.503 120.500 -0.028 0.000 2.604 128 R HA 0.398 4.744 4.340 0.011 0.000 0.287 128 R C -2.077 174.226 176.300 0.006 0.000 0.970 128 R CA -2.462 53.610 56.100 -0.047 0.000 0.946 128 R CB 0.895 31.105 30.300 -0.150 0.000 1.127 128 R HN 0.555 nan 8.270 nan 0.000 0.473 129 P HA -0.062 nan 4.420 nan 0.000 0.225 129 P C -0.323 176.981 177.300 0.007 0.000 1.156 129 P CA 1.068 64.171 63.100 0.005 0.000 0.787 129 P CB 0.577 32.289 31.700 0.021 0.000 0.802 130 D N -0.636 119.774 120.400 0.016 0.000 2.665 130 D HA -0.014 4.633 4.640 0.011 0.000 0.287 130 D C -0.526 175.790 176.300 0.027 0.000 1.266 130 D CA -0.426 53.585 54.000 0.018 0.000 0.830 130 D CB 0.234 41.044 40.800 0.018 0.000 1.356 130 D HN -0.237 nan 8.370 nan 0.000 0.437 131 D N -0.923 119.494 120.400 0.028 0.000 2.390 131 D HA -0.110 4.537 4.640 0.011 0.000 0.235 131 D C 1.416 177.740 176.300 0.040 0.000 1.040 131 D CA 0.902 54.924 54.000 0.037 0.000 0.923 131 D CB -0.160 40.661 40.800 0.034 0.000 0.886 131 D HN 0.276 nan 8.370 nan 0.000 0.532 132 S N -0.658 115.064 115.700 0.036 0.000 2.478 132 S HA -0.005 4.472 4.470 0.011 0.000 0.222 132 S C 0.843 175.470 174.600 0.045 0.000 1.008 132 S CA -0.554 57.667 58.200 0.035 0.000 0.928 132 S CB -0.379 62.838 63.200 0.029 0.000 0.781 132 S HN 0.233 nan 8.310 nan 0.000 0.518 133 L N 3.573 124.828 121.223 0.054 0.000 2.385 133 L HA 0.348 4.694 4.340 0.011 0.000 0.285 133 L C 0.245 177.164 176.870 0.081 0.000 1.125 133 L CA -0.171 54.711 54.840 0.070 0.000 0.890 133 L CB -0.231 41.876 42.059 0.080 0.000 1.251 133 L HN 0.316 nan 8.230 nan 0.000 0.445 134 E N 6.325 126.569 120.200 0.074 0.000 2.493 134 E HA 0.049 4.405 4.350 0.011 0.000 0.255 134 E C -2.128 174.532 176.600 0.100 0.000 0.999 134 E CA -1.292 55.152 56.400 0.074 0.000 0.934 134 E CB 0.548 30.277 29.700 0.048 0.000 0.940 134 E HN 0.427 nan 8.360 nan 0.000 0.473 135 P HA -0.038 nan 4.420 nan 0.000 0.272 135 P C -0.032 177.350 177.300 0.137 0.000 1.230 135 P CA -0.206 62.980 63.100 0.145 0.000 0.788 135 P CB 0.369 32.143 31.700 0.124 0.000 0.949 136 F N 1.608 121.578 119.950 0.034 0.000 2.091 136 F HA -0.238 4.296 4.527 0.011 0.000 0.299 136 F C 1.964 177.723 175.800 -0.068 0.000 1.103 136 F CA 1.589 59.551 58.000 -0.063 0.000 1.228 136 F CB -0.729 38.117 39.000 -0.256 0.000 0.984 136 F HN 0.209 nan 8.300 nan 0.000 0.477 137 F N 1.201 121.063 119.950 -0.146 0.000 2.216 137 F HA -0.191 4.343 4.527 0.011 0.000 0.300 137 F C 2.362 178.046 175.800 -0.193 0.000 1.085 137 F CA 1.963 59.831 58.000 -0.220 0.000 1.326 137 F CB -0.569 38.381 39.000 -0.083 0.000 1.027 137 F HN 0.034 nan 8.300 nan 0.000 0.497 138 D N -0.802 119.607 120.400 0.014 0.000 2.117 138 D HA -0.155 4.492 4.640 0.011 0.000 0.197 138 D C 2.352 178.564 176.300 -0.147 0.000 0.987 138 D CA 1.640 55.640 54.000 -0.001 0.000 0.829 138 D CB -0.112 40.727 40.800 0.065 0.000 0.961 138 D HN 0.251 nan 8.370 nan 0.000 0.460 139 S N 1.010 116.577 115.700 -0.221 0.000 2.356 139 S HA -0.150 4.326 4.470 0.011 0.000 0.223 139 S C 1.958 176.328 174.600 -0.382 0.000 1.032 139 S CA 0.427 58.472 58.200 -0.258 0.000 1.005 139 S CB -0.316 62.734 63.200 -0.250 0.000 0.867 139 S HN 0.160 nan 8.310 nan 0.000 0.449 140 L N 2.032 122.867 121.223 -0.648 0.000 2.012 140 L HA -0.081 4.266 4.340 0.011 0.000 0.210 140 L C 2.173 178.758 176.870 -0.475 0.000 1.073 140 L CA 1.723 56.158 54.840 -0.674 0.000 0.748 140 L CB -0.745 40.717 42.059 -0.995 0.000 0.891 140 L HN 0.146 nan 8.230 nan 0.000 0.431 141 V N -0.445 119.186 119.914 -0.471 0.000 2.427 141 V HA -0.256 3.870 4.120 0.011 0.000 0.248 141 V C 2.571 178.570 176.094 -0.158 0.000 1.051 141 V CA 1.943 64.081 62.300 -0.269 0.000 1.048 141 V CB -0.680 31.051 31.823 -0.153 0.000 0.666 141 V HN 0.461 nan 8.190 nan 0.000 0.456 142 K N -0.452 119.857 120.400 -0.152 0.000 2.167 142 K HA -0.079 4.248 4.320 0.011 0.000 0.203 142 K C 2.080 178.605 176.600 -0.124 0.000 1.052 142 K CA 0.977 57.203 56.287 -0.102 0.000 0.956 142 K CB -0.048 32.407 32.500 -0.075 0.000 0.735 142 K HN 0.511 nan 8.250 nan 0.000 0.451 143 Q N 0.120 119.821 119.800 -0.165 0.000 2.408 143 Q HA -0.008 4.338 4.340 0.011 0.000 0.205 143 Q C 0.666 176.542 176.000 -0.206 0.000 0.919 143 Q CA 0.618 56.323 55.803 -0.164 0.000 0.932 143 Q CB 0.773 29.420 28.738 -0.153 0.000 1.058 143 Q HN 0.297 nan 8.270 nan 0.000 0.517 144 T N -4.420 109.995 114.554 -0.231 0.000 2.693 144 T HA 0.264 4.621 4.350 0.011 0.000 0.278 144 T C 0.030 174.572 174.700 -0.264 0.000 0.994 144 T CA -0.726 61.211 62.100 -0.272 0.000 1.033 144 T CB 0.830 69.586 68.868 -0.187 0.000 1.342 144 T HN 0.083 nan 8.240 nan 0.000 0.538 145 H N -1.173 117.867 119.070 -0.050 0.000 2.549 145 H HA 0.461 5.023 4.556 0.011 0.000 0.279 145 H C 0.235 175.549 175.328 -0.024 0.000 1.018 145 H CA -0.443 55.587 56.048 -0.029 0.000 1.175 145 H CB 0.378 30.131 29.762 -0.014 0.000 1.485 145 H HN 0.219 nan 8.280 nan 0.000 0.543 146 V N 3.666 123.602 119.914 0.037 0.000 2.509 146 V HA -0.036 4.090 4.120 0.011 0.000 0.297 146 V C -1.781 174.340 176.094 0.045 0.000 1.014 146 V CA -1.086 61.225 62.300 0.019 0.000 1.127 146 V CB 0.337 32.115 31.823 -0.076 0.000 0.925 146 V HN 0.188 nan 8.190 nan 0.000 0.480 147 P HA 0.024 nan 4.420 nan 0.000 0.268 147 P C -0.027 177.394 177.300 0.201 0.000 1.208 147 P CA -0.185 62.991 63.100 0.126 0.000 0.777 147 P CB 0.304 32.077 31.700 0.121 0.000 0.875 148 N N 2.648 121.477 118.700 0.215 0.000 3.178 148 N HA 0.212 4.959 4.740 0.011 0.000 0.300 148 N C -0.810 174.907 175.510 0.345 0.000 1.242 148 N CA 0.036 53.294 53.050 0.346 0.000 1.192 148 N CB -1.262 37.378 38.487 0.255 0.000 1.463 148 N HN 0.320 nan 8.380 nan 0.000 0.539 149 L N -1.414 120.054 121.223 0.409 0.000 2.866 149 L HA 0.706 5.052 4.340 0.011 0.000 0.262 149 L C -1.698 175.328 176.870 0.261 0.000 0.986 149 L CA -1.208 53.739 54.840 0.178 0.000 0.925 149 L CB 1.093 43.193 42.059 0.068 0.000 1.484 149 L HN -0.006 nan 8.230 nan 0.000 0.414 150 F N -0.438 119.469 119.950 -0.072 0.000 2.662 150 F HA 0.952 5.486 4.527 0.010 0.000 0.312 150 F C -0.889 174.869 175.800 -0.070 0.000 1.113 150 F CA -0.325 57.636 58.000 -0.065 0.000 0.951 150 F CB 1.494 40.377 39.000 -0.196 0.000 1.344 150 F HN 0.735 nan 8.300 nan 0.000 0.462 151 S N 1.243 116.981 115.700 0.063 0.000 2.569 151 S HA 0.874 5.351 4.470 0.011 0.000 0.280 151 S C -1.559 173.029 174.600 -0.020 0.000 1.111 151 S CA -0.868 57.222 58.200 -0.185 0.000 0.887 151 S CB 2.035 64.955 63.200 -0.466 0.000 1.095 151 S HN 0.851 nan 8.310 nan 0.000 0.476 152 L N 1.486 122.635 121.223 -0.124 0.000 2.385 152 L HA 0.581 4.927 4.340 0.011 0.000 0.273 152 L C -0.575 176.270 176.870 -0.040 0.000 0.990 152 L CA -0.373 54.454 54.840 -0.023 0.000 0.821 152 L CB 2.131 44.208 42.059 0.030 0.000 1.279 152 L HN 0.778 nan 8.230 nan 0.000 0.412 153 Q N 4.934 124.768 119.800 0.056 0.000 2.464 153 Q HA 0.475 4.821 4.340 0.011 0.000 0.256 153 Q C -1.779 174.187 176.000 -0.057 0.000 1.020 153 Q CA -0.528 55.346 55.803 0.117 0.000 0.716 153 Q CB 1.294 30.180 28.738 0.247 0.000 1.230 153 Q HN 0.620 nan 8.270 nan 0.000 0.494 154 L N 3.199 124.325 121.223 -0.161 0.000 2.275 154 L HA 0.543 4.890 4.340 0.011 0.000 0.288 154 L C -0.522 176.270 176.870 -0.131 0.000 1.046 154 L CA -0.823 53.783 54.840 -0.390 0.000 0.805 154 L CB 1.243 42.894 42.059 -0.680 0.000 1.193 154 L HN 0.613 nan 8.230 nan 0.000 0.426 155 c N 2.512 121.111 118.600 -0.002 0.000 2.382 155 c HA 0.670 5.247 4.570 0.011 0.000 0.327 155 c C 1.212 175.391 174.090 0.148 0.000 1.250 155 c CA -0.694 55.669 56.329 0.057 0.000 1.707 155 c CB 0.918 43.451 42.510 0.038 0.000 2.272 155 c HN 0.990 nan 8.230 nan 0.000 0.506 156 G N 1.430 110.280 108.800 0.083 0.000 2.468 156 G HA2 0.538 4.505 3.960 0.011 0.000 0.264 156 G HA3 0.538 4.505 3.960 0.011 0.000 0.264 156 G C 0.177 175.110 174.900 0.055 0.000 1.460 156 G CA 0.326 45.479 45.100 0.088 0.000 1.060 156 G HN 1.114 nan 8.290 nan 0.000 0.543 170 V N -1.200 118.674 119.914 -0.067 0.000 3.049 170 V HA 1.052 5.178 4.120 0.011 0.000 0.309 170 V C -0.063 176.013 176.094 -0.031 0.000 1.148 170 V CA 0.209 62.475 62.300 -0.056 0.000 0.990 170 V CB 1.324 33.040 31.823 -0.178 0.000 1.039 170 V HN 0.845 nan 8.190 nan 0.000 0.430 171 G N 0.066 108.923 108.800 0.096 0.000 2.788 171 G HA2 1.019 4.985 3.960 0.011 0.000 0.293 171 G HA3 1.019 4.985 3.960 0.011 0.000 0.293 171 G C -0.320 174.682 174.900 0.171 0.000 1.392 171 G CA -0.208 44.949 45.100 0.095 0.000 0.810 171 G HN 2.006 nan 8.290 nan 0.000 0.508 172 G N -1.595 107.249 108.800 0.072 0.000 2.323 172 G HA2 0.574 4.540 3.960 0.011 0.000 0.291 172 G HA3 0.574 4.540 3.960 0.011 0.000 0.291 172 G C -1.354 173.548 174.900 0.002 0.000 1.278 172 G CA 0.197 45.307 45.100 0.016 0.000 0.860 172 G HN 1.299 nan 8.290 nan 0.000 0.504 173 S N -0.447 115.256 115.700 0.004 0.000 2.541 173 S HA 0.694 5.170 4.470 0.011 0.000 0.280 173 S C -0.550 174.079 174.600 0.048 0.000 1.112 173 S CA -0.511 57.710 58.200 0.035 0.000 0.925 173 S CB 1.746 64.988 63.200 0.070 0.000 1.067 173 S HN 0.874 nan 8.310 nan 0.000 0.479 174 M N 4.319 123.949 119.600 0.051 0.000 2.046 174 M HA 0.482 4.968 4.480 0.011 0.000 0.309 174 M C -1.754 174.612 176.300 0.109 0.000 0.935 174 M CA -0.673 54.666 55.300 0.065 0.000 0.915 174 M CB 0.223 32.827 32.600 0.007 0.000 1.474 174 M HN 0.446 nan 8.290 nan 0.000 0.415 175 I N 6.654 127.317 120.570 0.154 0.000 2.301 175 I HA 0.252 4.428 4.170 0.011 0.000 0.292 175 I C -0.158 176.082 176.117 0.205 0.000 1.046 175 I CA -0.292 61.107 61.300 0.166 0.000 1.282 175 I CB 0.119 38.231 38.000 0.188 0.000 1.409 175 I HN 0.740 nan 8.210 nan 0.000 0.484 176 I N 5.496 126.185 120.570 0.198 0.000 2.337 176 I HA 0.365 4.542 4.170 0.011 0.000 0.291 176 I C 1.187 177.451 176.117 0.245 0.000 1.046 176 I CA 0.173 61.636 61.300 0.271 0.000 1.324 176 I CB 1.000 39.133 38.000 0.221 0.000 1.409 176 I HN 0.867 nan 8.210 nan 0.000 0.494 177 G N 3.865 112.857 108.800 0.319 0.000 2.157 177 G HA2 -0.054 3.913 3.960 0.011 0.000 0.239 177 G HA3 -0.054 3.913 3.960 0.011 0.000 0.239 177 G C 0.195 175.199 174.900 0.173 0.000 0.982 177 G CA -0.256 44.986 45.100 0.236 0.000 0.650 177 G HN 1.186 nan 8.290 nan 0.000 0.527 178 G N -1.275 107.623 108.800 0.163 0.000 2.427 178 G HA2 0.593 4.559 3.960 0.011 0.000 0.306 178 G HA3 0.593 4.559 3.960 0.011 0.000 0.306 178 G C -1.559 173.402 174.900 0.102 0.000 1.280 178 G CA -0.380 44.791 45.100 0.118 0.000 0.837 178 G HN 0.776 nan 8.290 nan 0.000 0.482 179 I N 0.903 121.518 120.570 0.075 0.000 2.465 179 I HA 0.334 4.511 4.170 0.011 0.000 0.291 179 I C -1.300 174.803 176.117 -0.023 0.000 1.014 179 I CA -0.649 60.690 61.300 0.065 0.000 1.093 179 I CB 2.257 40.231 38.000 -0.043 0.000 1.267 179 I HN 0.346 nan 8.210 nan 0.000 0.431 180 D N 5.484 125.922 120.400 0.063 0.000 2.454 180 D HA 0.167 4.813 4.640 0.011 0.000 0.225 180 D C 1.020 177.226 176.300 -0.156 0.000 1.081 180 D CA -0.222 53.758 54.000 -0.032 0.000 0.864 180 D CB 0.650 41.459 40.800 0.014 0.000 1.040 180 D HN 0.486 nan 8.370 nan 0.000 0.517 181 H N 1.550 120.616 119.070 -0.008 0.000 2.543 181 H HA -0.095 4.467 4.556 0.011 0.000 0.286 181 H C 1.705 176.767 175.328 -0.444 0.000 1.037 181 H CA 1.067 56.971 56.048 -0.240 0.000 1.250 181 H CB 0.251 29.917 29.762 -0.160 0.000 1.373 181 H HN 0.372 nan 8.280 nan 0.000 0.580 182 S N 0.325 115.918 115.700 -0.179 0.000 2.558 182 S HA 0.046 4.522 4.470 0.011 0.000 0.217 182 S C 1.745 176.208 174.600 -0.227 0.000 0.975 182 S CA -0.090 57.998 58.200 -0.185 0.000 0.912 182 S CB -0.317 62.826 63.200 -0.095 0.000 0.776 182 S HN 0.275 nan 8.310 nan 0.000 0.526 183 L N 0.718 121.755 121.223 -0.311 0.000 2.592 183 L HA 0.351 4.697 4.340 0.011 0.000 0.227 183 L C 0.188 176.891 176.870 -0.278 0.000 1.127 183 L CA -0.294 54.353 54.840 -0.322 0.000 0.884 183 L CB -0.415 41.368 42.059 -0.459 0.000 1.065 183 L HN 0.592 nan 8.230 nan 0.000 0.457 184 Y N -2.612 117.485 120.300 -0.338 0.000 2.638 184 Y HA 0.656 5.213 4.550 0.011 0.000 0.335 184 Y C -0.389 175.458 175.900 -0.088 0.000 1.155 184 Y CA -1.476 56.509 58.100 -0.191 0.000 1.046 184 Y CB 0.922 39.279 38.460 -0.173 0.000 1.303 184 Y HN -0.090 nan 8.280 nan 0.000 0.460 185 T N -0.688 113.925 114.554 0.099 0.000 2.932 185 T HA 0.807 5.164 4.350 0.011 0.000 0.289 185 T C 0.407 175.210 174.700 0.170 0.000 1.039 185 T CA -0.218 61.889 62.100 0.013 0.000 1.024 185 T CB 1.079 69.926 68.868 -0.035 0.000 1.090 185 T HN 2.327 nan 8.240 nan 0.000 0.496 186 G N 1.506 110.369 108.800 0.106 0.000 2.642 186 G HA2 -0.054 3.913 3.960 0.011 0.000 0.231 186 G HA3 -0.054 3.913 3.960 0.011 0.000 0.231 186 G C -0.248 174.782 174.900 0.217 0.000 1.338 186 G CA -0.318 44.868 45.100 0.144 0.000 0.883 186 G HN 1.275 nan 8.290 nan 0.000 0.570 187 S N -0.561 115.235 115.700 0.160 0.000 2.617 187 S HA 0.657 5.133 4.470 0.011 0.000 0.283 187 S C 0.426 174.975 174.600 -0.086 0.000 1.189 187 S CA -0.573 57.644 58.200 0.028 0.000 1.036 187 S CB 1.523 64.636 63.200 -0.145 0.000 1.014 187 S HN 0.648 nan 8.310 nan 0.000 0.522 188 L N 1.981 123.049 121.223 -0.259 0.000 2.305 188 L HA 0.361 4.707 4.340 0.011 0.000 0.281 188 L C -1.074 175.382 176.870 -0.689 0.000 1.085 188 L CA -0.207 54.353 54.840 -0.468 0.000 0.813 188 L CB 0.539 42.267 42.059 -0.552 0.000 1.157 188 L HN 0.657 nan 8.230 nan 0.000 0.436 189 W N 2.833 123.730 121.300 -0.672 0.000 2.529 189 W HA 0.444 5.111 4.660 0.011 0.000 0.321 189 W C -0.719 175.227 176.519 -0.955 0.000 1.047 189 W CA -0.235 56.583 57.345 -0.879 0.000 1.216 189 W CB 1.097 29.686 29.460 -1.452 0.000 1.357 189 W HN 0.216 nan 8.180 nan 0.000 0.489 190 Y N 1.558 121.725 120.300 -0.221 0.000 2.387 190 Y HA 0.553 5.109 4.550 0.011 0.000 0.336 190 Y C 0.567 176.672 175.900 0.340 0.000 1.067 190 Y CA -0.746 57.371 58.100 0.027 0.000 1.114 190 Y CB 2.161 40.608 38.460 -0.023 0.000 1.208 190 Y HN 0.142 nan 8.280 nan 0.000 0.458 191 T N 4.441 119.325 114.554 0.550 0.000 2.863 191 T HA 0.503 4.860 4.350 0.011 0.000 0.285 191 T C -2.891 171.986 174.700 0.295 0.000 1.009 191 T CA -2.600 59.775 62.100 0.458 0.000 0.989 191 T CB 1.107 70.218 68.868 0.404 0.000 1.004 191 T HN 0.240 nan 8.240 nan 0.000 0.455 192 P HA 0.298 nan 4.420 nan 0.000 0.271 192 P C -0.560 176.847 177.300 0.179 0.000 1.216 192 P CA -0.228 62.974 63.100 0.171 0.000 0.776 192 P CB 0.338 32.120 31.700 0.135 0.000 0.881 193 I N 3.486 124.164 120.570 0.178 0.000 2.379 193 I HA 0.154 4.330 4.170 0.011 0.000 0.290 193 I C 1.981 178.201 176.117 0.172 0.000 1.063 193 I CA -0.076 61.354 61.300 0.218 0.000 1.351 193 I CB 0.614 38.775 38.000 0.268 0.000 1.410 193 I HN 0.435 nan 8.210 nan 0.000 0.505 194 R N 5.805 126.419 120.500 0.189 0.000 2.073 194 R HA -0.020 4.326 4.340 0.011 0.000 0.234 194 R C 0.792 177.163 176.300 0.118 0.000 1.134 194 R CA 1.360 57.552 56.100 0.154 0.000 0.952 194 R CB 0.276 30.686 30.300 0.183 0.000 0.850 194 R HN 0.606 nan 8.270 nan 0.000 0.433 195 R N 0.065 120.671 120.500 0.177 0.000 2.604 195 R HA 0.103 4.450 4.340 0.011 0.000 0.270 195 R C -1.613 174.782 176.300 0.159 0.000 1.052 195 R CA -0.478 55.665 56.100 0.073 0.000 0.902 195 R CB 1.594 31.845 30.300 -0.083 0.000 1.233 195 R HN 0.051 nan 8.270 nan 0.000 0.455 196 E N 4.858 124.982 120.200 -0.127 0.000 1.802 196 E HA 0.085 4.442 4.350 0.011 0.000 0.265 196 E C -0.235 176.273 176.600 -0.153 0.000 1.168 196 E CA 0.001 56.077 56.400 -0.541 0.000 1.033 196 E CB 0.231 29.293 29.700 -1.063 0.000 1.095 196 E HN 0.492 nan 8.360 nan 0.000 0.436 197 W N 1.636 122.860 121.300 -0.126 0.000 4.565 197 W HA 0.186 4.852 4.660 0.010 0.000 0.169 197 W C -0.309 176.201 176.519 -0.014 0.000 3.393 197 W CA -0.273 57.046 57.345 -0.043 0.000 1.387 197 W CB -0.485 28.945 29.460 -0.051 0.000 1.999 197 W HN 0.054 nan 8.180 nan 0.000 0.487 198 Y N 0.502 120.505 120.300 -0.495 0.000 2.344 198 Y HA 0.336 4.892 4.550 0.011 0.000 0.330 198 Y C -0.160 175.638 175.900 -0.171 0.000 1.330 198 Y CA -0.344 57.502 58.100 -0.423 0.000 1.479 198 Y CB 0.123 38.173 38.460 -0.683 0.000 1.428 198 Y HN -0.161 nan 8.280 nan 0.000 0.544 199 Y N 0.974 121.443 120.300 0.282 0.000 2.714 199 Y HA 0.130 4.686 4.550 0.010 0.000 0.333 199 Y C 0.248 176.288 175.900 0.234 0.000 1.220 199 Y CA -0.379 57.915 58.100 0.324 0.000 1.513 199 Y CB -0.103 38.572 38.460 0.357 0.000 1.435 199 Y HN 0.403 nan 8.280 nan 0.000 0.489 200 E N 3.036 123.431 120.200 0.324 0.000 2.259 200 E HA 0.460 4.816 4.350 0.011 0.000 0.281 200 E C -0.784 175.973 176.600 0.261 0.000 1.027 200 E CA -0.556 56.010 56.400 0.277 0.000 0.838 200 E CB 0.824 30.781 29.700 0.429 0.000 1.066 200 E HN 0.426 nan 8.360 nan 0.000 0.401 201 V N 1.643 121.676 119.914 0.199 0.000 3.156 201 V HA 0.637 4.764 4.120 0.011 0.000 0.311 201 V C -0.481 175.686 176.094 0.123 0.000 1.208 201 V CA -1.018 61.380 62.300 0.163 0.000 1.063 201 V CB 1.654 33.565 31.823 0.147 0.000 1.098 201 V HN 0.628 nan 8.190 nan 0.000 0.452 202 I N 1.596 122.219 120.570 0.088 0.000 2.418 202 I HA 0.477 4.654 4.170 0.011 0.000 0.287 202 I C -0.735 175.390 176.117 0.014 0.000 1.008 202 I CA -0.437 60.906 61.300 0.073 0.000 1.104 202 I CB 1.837 39.887 38.000 0.084 0.000 1.264 202 I HN 0.499 nan 8.210 nan 0.000 0.438 203 I N 6.794 127.377 120.570 0.023 0.000 2.325 203 I HA 0.097 4.273 4.170 0.011 0.000 0.291 203 I C 1.159 177.302 176.117 0.045 0.000 1.019 203 I CA -0.237 61.041 61.300 -0.036 0.000 1.302 203 I CB 1.546 39.511 38.000 -0.058 0.000 1.401 203 I HN 0.493 nan 8.210 nan 0.000 0.485 204 V N 2.917 122.823 119.914 -0.014 0.000 3.660 204 V HA 0.396 4.522 4.120 0.011 0.000 0.276 204 V C 0.579 176.679 176.094 0.010 0.000 1.317 204 V CA 0.112 62.430 62.300 0.030 0.000 1.097 204 V CB -0.202 31.613 31.823 -0.015 0.000 0.863 204 V HN 0.878 nan 8.190 nan 0.000 0.438 205 R N -0.608 119.827 120.500 -0.109 0.000 2.687 205 R HA 0.656 5.003 4.340 0.011 0.000 0.265 205 R C -2.488 173.611 176.300 -0.335 0.000 1.048 205 R CA -0.366 55.597 56.100 -0.228 0.000 0.884 205 R CB 2.533 32.508 30.300 -0.541 0.000 1.258 205 R HN 0.048 nan 8.270 nan 0.000 0.469 206 V N 2.553 122.232 119.914 -0.392 0.000 2.686 206 V HA 0.482 4.608 4.120 0.011 0.000 0.306 206 V C -0.885 175.128 176.094 -0.135 0.000 1.065 206 V CA -0.740 61.363 62.300 -0.328 0.000 0.894 206 V CB 2.030 33.497 31.823 -0.594 0.000 1.004 206 V HN 0.763 nan 8.190 nan 0.000 0.424 207 E N 4.280 124.453 120.200 -0.044 0.000 2.288 207 E HA 0.654 5.011 4.350 0.011 0.000 0.268 207 E C -1.419 175.174 176.600 -0.011 0.000 0.885 207 E CA -0.774 55.621 56.400 -0.009 0.000 0.767 207 E CB 3.218 32.949 29.700 0.051 0.000 1.220 207 E HN 0.505 nan 8.360 nan 0.000 0.427 208 I N 2.643 123.214 120.570 0.001 0.000 2.418 208 I HA 0.198 4.374 4.170 0.011 0.000 0.287 208 I C -0.315 175.826 176.117 0.040 0.000 1.008 208 I CA -0.723 60.588 61.300 0.019 0.000 1.104 208 I CB 1.317 39.323 38.000 0.010 0.000 1.264 208 I HN 0.527 nan 8.210 nan 0.000 0.438 209 N N 4.874 123.610 118.700 0.059 0.000 2.716 209 N HA -0.198 4.549 4.740 0.011 0.000 0.250 209 N C 0.922 176.464 175.510 0.053 0.000 1.033 209 N CA 1.429 54.520 53.050 0.068 0.000 0.727 209 N CB -0.792 37.745 38.487 0.082 0.000 0.950 209 N HN 1.141 nan 8.380 nan 0.000 0.541 210 G N -1.259 107.568 108.800 0.045 0.000 2.153 210 G HA2 -0.358 3.609 3.960 0.011 0.000 0.252 210 G HA3 -0.358 3.609 3.960 0.011 0.000 0.252 210 G C -0.105 174.815 174.900 0.034 0.000 0.994 210 G CA 0.724 45.852 45.100 0.046 0.000 0.698 210 G HN 0.662 nan 8.290 nan 0.000 0.521 211 Q N 0.747 120.562 119.800 0.024 0.000 2.348 211 Q HA 0.489 4.835 4.340 0.011 0.000 0.265 211 Q C -0.374 175.625 176.000 -0.002 0.000 0.998 211 Q CA -0.745 55.065 55.803 0.012 0.000 0.831 211 Q CB 0.967 29.714 28.738 0.014 0.000 1.251 211 Q HN 0.226 nan 8.270 nan 0.000 0.456 212 D N 3.742 124.133 120.400 -0.015 0.000 2.450 212 D HA -0.041 4.605 4.640 0.011 0.000 0.247 212 D C 0.678 176.977 176.300 -0.001 0.000 1.162 212 D CA 0.369 54.353 54.000 -0.028 0.000 0.879 212 D CB 0.998 41.771 40.800 -0.045 0.000 1.163 212 D HN 0.779 nan 8.370 nan 0.000 0.472 213 L N 3.524 124.760 121.223 0.022 0.000 2.450 213 L HA -0.107 4.239 4.340 0.011 0.000 0.224 213 L C 1.021 177.924 176.870 0.055 0.000 1.149 213 L CA 0.514 55.386 54.840 0.052 0.000 0.816 213 L CB -0.252 41.873 42.059 0.111 0.000 0.932 213 L HN 0.479 nan 8.230 nan 0.000 0.449 214 K N 1.127 121.555 120.400 0.047 0.000 3.974 214 K HA -0.174 4.152 4.320 0.011 0.000 0.280 214 K C -0.471 176.127 176.600 -0.003 0.000 0.949 214 K CA 1.060 57.356 56.287 0.014 0.000 0.817 214 K CB -1.169 31.328 32.500 -0.005 0.000 1.535 214 K HN 0.357 nan 8.250 nan 0.000 0.444 215 M N 0.088 119.678 119.600 -0.017 0.000 2.593 215 M HA 0.200 4.687 4.480 0.011 0.000 0.290 215 M C -0.065 176.086 176.300 -0.248 0.000 1.244 215 M CA -0.954 54.260 55.300 -0.143 0.000 0.857 215 M CB 1.902 34.375 32.600 -0.212 0.000 1.738 215 M HN 0.075 nan 8.290 nan 0.000 0.461 216 D N 1.412 121.660 120.400 -0.254 0.000 2.434 216 D HA 0.026 4.673 4.640 0.011 0.000 0.252 216 D C 1.182 177.239 176.300 -0.405 0.000 1.185 216 D CA -0.077 53.786 54.000 -0.229 0.000 0.886 216 D CB 1.078 41.777 40.800 -0.169 0.000 1.148 216 D HN 0.855 nan 8.370 nan 0.000 0.483 217 c N 3.967 122.392 118.600 -0.292 0.000 2.409 217 c HA -0.056 4.520 4.570 0.011 0.000 0.284 217 c C 2.119 176.095 174.090 -0.189 0.000 1.354 217 c CA 0.043 56.205 56.329 -0.277 0.000 1.787 217 c CB -0.653 41.889 42.510 0.054 0.000 1.900 217 c HN 0.620 nan 8.230 nan 0.000 0.520 218 K N 0.760 121.085 120.400 -0.124 0.000 2.147 218 K HA -0.112 4.214 4.320 0.011 0.000 0.205 218 K C 2.167 178.742 176.600 -0.042 0.000 1.049 218 K CA 1.488 57.772 56.287 -0.005 0.000 0.936 218 K CB -0.166 32.359 32.500 0.042 0.000 0.722 218 K HN 0.558 nan 8.250 nan 0.000 0.446 219 E N 0.127 120.195 120.200 -0.220 0.000 2.153 219 E HA -0.186 4.170 4.350 0.011 0.000 0.194 219 E C 1.815 178.387 176.600 -0.047 0.000 0.988 219 E CA 1.312 57.596 56.400 -0.193 0.000 0.811 219 E CB -0.287 29.231 29.700 -0.304 0.000 0.746 219 E HN 0.548 nan 8.360 nan 0.000 0.466 220 Y N 0.724 121.044 120.300 0.033 0.000 2.352 220 Y HA -0.047 4.509 4.550 0.011 0.000 0.292 220 Y C 1.443 177.364 175.900 0.036 0.000 1.136 220 Y CA 0.390 58.503 58.100 0.023 0.000 1.227 220 Y CB 0.145 38.604 38.460 -0.002 0.000 0.991 220 Y HN 0.011 nan 8.280 nan 0.000 0.545 221 N N -0.836 117.981 118.700 0.194 0.000 2.328 221 N HA -0.007 4.740 4.740 0.011 0.000 0.247 221 N C -1.192 174.396 175.510 0.129 0.000 1.165 221 N CA -0.040 53.103 53.050 0.156 0.000 0.873 221 N CB 0.215 38.809 38.487 0.178 0.000 1.125 221 N HN 0.207 nan 8.380 nan 0.000 0.513 222 Y N 2.930 123.174 120.300 -0.094 0.000 2.404 222 Y HA 0.140 4.695 4.550 0.009 0.000 0.344 222 Y C 0.746 176.508 175.900 -0.229 0.000 0.970 222 Y CA -1.215 56.698 58.100 -0.312 0.000 1.180 222 Y CB 0.531 38.793 38.460 -0.330 0.000 1.138 222 Y HN 0.037 nan 8.280 nan 0.000 0.510 223 D N 4.590 124.597 120.400 -0.655 0.000 2.342 223 D HA 0.107 4.753 4.640 0.011 0.000 0.221 223 D C -0.535 175.760 176.300 -0.009 0.000 1.101 223 D CA -0.003 53.690 54.000 -0.512 0.000 0.837 223 D CB 0.153 40.658 40.800 -0.492 0.000 0.938 223 D HN 0.661 nan 8.370 nan 0.000 0.508 224 K N -2.274 118.115 120.400 -0.018 0.000 2.772 224 K HA 0.460 4.787 4.320 0.011 0.000 0.292 224 K C -1.762 174.839 176.600 0.001 0.000 1.049 224 K CA -0.859 55.474 56.287 0.076 0.000 0.846 224 K CB 0.779 33.337 32.500 0.096 0.000 1.514 224 K HN -0.173 nan 8.250 nan 0.000 0.373 225 S N 0.813 116.533 115.700 0.034 0.000 2.594 225 S HA 0.691 5.168 4.470 0.011 0.000 0.296 225 S C -0.703 173.904 174.600 0.011 0.000 1.124 225 S CA -0.829 57.378 58.200 0.012 0.000 1.011 225 S CB 0.637 63.867 63.200 0.050 0.000 1.016 225 S HN 0.582 nan 8.310 nan 0.000 0.485 226 I N -0.695 119.862 120.570 -0.023 0.000 3.074 226 I HA 0.809 4.985 4.170 0.011 0.000 0.310 226 I C -1.347 174.828 176.117 0.097 0.000 1.153 226 I CA -1.279 60.038 61.300 0.028 0.000 0.993 226 I CB 1.894 39.828 38.000 -0.110 0.000 1.237 226 I HN 0.265 nan 8.210 nan 0.000 0.443 227 V N 2.473 122.508 119.914 0.203 0.000 2.347 227 V HA 0.406 4.532 4.120 0.011 0.000 0.280 227 V C -1.014 175.224 176.094 0.240 0.000 1.021 227 V CA 0.054 62.489 62.300 0.225 0.000 0.847 227 V CB 0.934 32.913 31.823 0.261 0.000 0.990 227 V HN 0.754 nan 8.190 nan 0.000 0.444 228 D N 2.920 123.415 120.400 0.159 0.000 2.421 228 D HA 0.235 4.882 4.640 0.011 0.000 0.254 228 D C 1.134 177.486 176.300 0.087 0.000 1.238 228 D CA -0.052 54.023 54.000 0.126 0.000 0.919 228 D CB 1.873 42.730 40.800 0.094 0.000 1.152 228 D HN 0.463 nan 8.370 nan 0.000 0.552 229 S N 1.424 117.158 115.700 0.058 0.000 2.469 229 S HA -0.041 4.436 4.470 0.011 0.000 0.238 229 S C 1.844 176.462 174.600 0.029 0.000 0.998 229 S CA 0.743 58.958 58.200 0.025 0.000 0.957 229 S CB -0.041 63.131 63.200 -0.046 0.000 0.764 229 S HN 0.417 nan 8.310 nan 0.000 0.514 230 G N 0.297 109.102 108.800 0.009 0.000 2.985 230 G HA2 0.262 4.228 3.960 0.011 0.000 0.209 230 G HA3 0.262 4.228 3.960 0.011 0.000 0.209 230 G C 0.153 175.053 174.900 -0.001 0.000 1.165 230 G CA 0.057 45.141 45.100 -0.027 0.000 0.776 230 G HN 0.478 nan 8.290 nan 0.000 0.541 231 T N 0.105 114.680 114.554 0.034 0.000 2.797 231 T HA 0.375 4.731 4.350 0.011 0.000 0.279 231 T C 1.296 176.027 174.700 0.051 0.000 0.991 231 T CA -0.356 61.765 62.100 0.036 0.000 0.979 231 T CB 1.950 70.838 68.868 0.033 0.000 0.943 231 T HN -0.039 nan 8.240 nan 0.000 0.444 232 T N 3.361 117.943 114.554 0.046 0.000 2.732 232 T HA -0.010 4.347 4.350 0.011 0.000 0.261 232 T C 1.112 175.840 174.700 0.048 0.000 1.040 232 T CA 0.967 63.102 62.100 0.058 0.000 1.145 232 T CB -0.064 68.831 68.868 0.045 0.000 0.866 232 T HN 0.432 nan 8.240 nan 0.000 0.427 233 N N 1.020 119.732 118.700 0.021 0.000 2.413 233 N HA 0.399 5.146 4.740 0.011 0.000 0.266 233 N C -0.739 174.769 175.510 -0.004 0.000 1.238 233 N CA -0.735 52.313 53.050 -0.003 0.000 0.972 233 N CB 0.246 38.710 38.487 -0.039 0.000 1.210 233 N HN 0.099 nan 8.380 nan 0.000 0.547 234 L N 0.616 121.823 121.223 -0.027 0.000 2.260 234 L HA 0.365 4.711 4.340 0.011 0.000 0.289 234 L C -0.377 176.473 176.870 -0.034 0.000 1.057 234 L CA -0.050 54.776 54.840 -0.022 0.000 0.811 234 L CB 0.086 42.122 42.059 -0.038 0.000 1.184 234 L HN 0.346 nan 8.230 nan 0.000 0.429 235 R N 5.940 126.426 120.500 -0.024 0.000 2.338 235 R HA 0.694 5.041 4.340 0.011 0.000 0.317 235 R C -1.247 175.049 176.300 -0.007 0.000 0.968 235 R CA -0.649 55.431 56.100 -0.033 0.000 0.849 235 R CB 1.384 31.652 30.300 -0.053 0.000 1.128 235 R HN 0.631 nan 8.270 nan 0.000 0.448 236 L N 3.947 125.191 121.223 0.035 0.000 2.354 236 L HA 0.550 4.897 4.340 0.011 0.000 0.269 236 L C -2.319 174.603 176.870 0.085 0.000 1.005 236 L CA -2.715 52.178 54.840 0.088 0.000 0.819 236 L CB 2.198 44.363 42.059 0.178 0.000 1.311 236 L HN 0.280 nan 8.230 nan 0.000 0.423 237 P HA 0.015 nan 4.420 nan 0.000 0.269 237 P C 0.270 177.655 177.300 0.143 0.000 1.209 237 P CA -0.205 62.948 63.100 0.088 0.000 0.776 237 P CB 0.724 32.502 31.700 0.131 0.000 0.876 238 K N 3.244 123.713 120.400 0.115 0.000 2.049 238 K HA -0.303 4.023 4.320 0.011 0.000 0.219 238 K C 1.478 178.190 176.600 0.186 0.000 1.056 238 K CA 2.190 58.566 56.287 0.148 0.000 0.946 238 K CB -0.208 32.353 32.500 0.101 0.000 0.723 238 K HN 0.285 nan 8.250 nan 0.000 0.453 239 K N -0.119 120.356 120.400 0.126 0.000 2.063 239 K HA -0.125 4.202 4.320 0.011 0.000 0.208 239 K C 2.061 178.719 176.600 0.097 0.000 1.048 239 K CA 1.646 57.982 56.287 0.083 0.000 0.928 239 K CB -0.029 32.484 32.500 0.023 0.000 0.713 239 K HN 0.063 nan 8.250 nan 0.000 0.442 240 V N 0.857 120.852 119.914 0.136 0.000 2.379 240 V HA -0.202 3.925 4.120 0.011 0.000 0.245 240 V C 1.925 178.105 176.094 0.143 0.000 1.044 240 V CA 1.400 63.795 62.300 0.158 0.000 1.036 240 V CB -0.521 31.436 31.823 0.225 0.000 0.664 240 V HN 0.210 nan 8.190 nan 0.000 0.453 241 F N 1.652 121.632 119.950 0.049 0.000 2.095 241 F HA -0.215 4.318 4.527 0.009 0.000 0.298 241 F C 2.355 178.183 175.800 0.047 0.000 1.104 241 F CA 2.186 60.214 58.000 0.046 0.000 1.232 241 F CB -0.254 38.773 39.000 0.047 0.000 0.987 241 F HN 0.233 nan 8.300 nan 0.000 0.475 242 E N 0.236 120.448 120.200 0.020 0.000 2.051 242 E HA -0.196 4.161 4.350 0.011 0.000 0.192 242 E C 2.401 178.915 176.600 -0.143 0.000 0.991 242 E CA 1.094 57.442 56.400 -0.087 0.000 0.799 242 E CB -0.510 29.215 29.700 0.042 0.000 0.748 242 E HN 0.506 nan 8.360 nan 0.000 0.449 243 A N 1.548 124.327 122.820 -0.068 0.000 1.898 243 A HA -0.083 4.243 4.320 0.011 0.000 0.216 243 A C 2.394 179.918 177.584 -0.101 0.000 1.181 243 A CA 1.622 53.621 52.037 -0.062 0.000 0.620 243 A CB -0.608 18.390 19.000 -0.004 0.000 0.819 243 A HN 0.286 nan 8.150 nan 0.000 0.442 244 A N -0.532 122.218 122.820 -0.118 0.000 1.877 244 A HA -0.008 4.318 4.320 0.011 0.000 0.216 244 A C 2.234 179.704 177.584 -0.190 0.000 1.186 244 A CA 1.798 53.756 52.037 -0.130 0.000 0.620 244 A CB -1.011 17.920 19.000 -0.115 0.000 0.822 244 A HN 0.385 nan 8.150 nan 0.000 0.443 245 V N 0.421 120.130 119.914 -0.342 0.000 2.343 245 V HA -0.294 3.833 4.120 0.011 0.000 0.247 245 V C 2.567 178.407 176.094 -0.423 0.000 1.051 245 V CA 2.457 64.510 62.300 -0.412 0.000 1.036 245 V CB -0.686 30.775 31.823 -0.604 0.000 0.654 245 V HN 0.721 nan 8.190 nan 0.000 0.451 246 K N -0.109 120.102 120.400 -0.316 0.000 2.063 246 K HA -0.232 4.094 4.320 0.011 0.000 0.208 246 K C 2.472 178.954 176.600 -0.197 0.000 1.048 246 K CA 1.961 58.097 56.287 -0.251 0.000 0.928 246 K CB -0.346 32.057 32.500 -0.161 0.000 0.713 246 K HN 0.403 nan 8.250 nan 0.000 0.442 247 S N 0.374 115.988 115.700 -0.142 0.000 2.368 247 S HA -0.062 4.415 4.470 0.011 0.000 0.224 247 S C 1.887 176.451 174.600 -0.061 0.000 1.029 247 S CA 1.094 59.246 58.200 -0.080 0.000 0.988 247 S CB -0.231 62.940 63.200 -0.048 0.000 0.838 247 S HN 0.370 nan 8.310 nan 0.000 0.462 248 I N 0.903 121.428 120.570 -0.076 0.000 2.394 248 I HA -0.137 4.040 4.170 0.011 0.000 0.251 248 I C 2.529 178.628 176.117 -0.030 0.000 1.136 248 I CA 1.005 62.326 61.300 0.035 0.000 1.425 248 I CB -0.232 37.858 38.000 0.149 0.000 1.079 248 I HN 0.260 nan 8.210 nan 0.000 0.425 249 K N 1.065 121.277 120.400 -0.313 0.000 2.001 249 K HA -0.114 4.212 4.320 0.011 0.000 0.208 249 K C 2.349 178.905 176.600 -0.074 0.000 1.048 249 K CA 1.507 57.593 56.287 -0.336 0.000 0.932 249 K CB -0.293 31.877 32.500 -0.551 0.000 0.715 249 K HN 0.262 nan 8.250 nan 0.000 0.437 250 A N 1.553 124.323 122.820 -0.084 0.000 1.908 250 A HA -0.189 4.137 4.320 0.011 0.000 0.218 250 A C 2.352 179.940 177.584 0.007 0.000 1.181 250 A CA 2.080 54.099 52.037 -0.030 0.000 0.627 250 A CB -0.782 18.196 19.000 -0.037 0.000 0.818 250 A HN 0.377 nan 8.150 nan 0.000 0.445 251 A N -0.145 122.687 122.820 0.020 0.000 1.972 251 A HA 0.001 4.327 4.320 0.011 0.000 0.219 251 A C 2.098 179.696 177.584 0.024 0.000 1.169 251 A CA 1.984 54.046 52.037 0.041 0.000 0.635 251 A CB -0.584 18.464 19.000 0.080 0.000 0.810 251 A HN 1.104 nan 8.150 nan 0.000 0.446 252 S N -0.489 115.234 115.700 0.039 0.000 2.601 252 S HA 0.132 4.609 4.470 0.011 0.000 0.244 252 S C 1.266 175.963 174.600 0.162 0.000 1.001 252 S CA 0.553 58.764 58.200 0.019 0.000 0.984 252 S CB -0.334 62.809 63.200 -0.094 0.000 0.842 252 S HN 0.728 nan 8.310 nan 0.000 0.474 253 S N 1.173 116.934 115.700 0.101 0.000 2.440 253 S HA -0.171 4.305 4.470 0.011 0.000 0.238 253 S C 1.673 176.312 174.600 0.066 0.000 1.010 253 S CA 1.545 59.802 58.200 0.096 0.000 0.972 253 S CB -1.374 61.852 63.200 0.043 0.000 0.774 253 S HN 0.510 nan 8.310 nan 0.000 0.501 254 T N 2.130 116.707 114.554 0.038 0.000 2.624 254 T HA -0.108 4.248 4.350 0.011 0.000 0.268 254 T C 0.838 175.528 174.700 -0.015 0.000 1.041 254 T CA 1.564 63.665 62.100 0.003 0.000 1.159 254 T CB -0.282 68.576 68.868 -0.018 0.000 0.863 254 T HN 0.668 nan 8.240 nan 0.000 0.434 255 E N 0.234 120.422 120.200 -0.021 0.000 2.239 255 E HA 0.492 4.848 4.350 0.011 0.000 0.261 255 E C -0.411 176.016 176.600 -0.288 0.000 1.016 255 E CA -0.675 55.615 56.400 -0.182 0.000 0.882 255 E CB 1.324 30.867 29.700 -0.262 0.000 1.190 255 E HN 0.052 nan 8.360 nan 0.000 0.415 256 K N 1.495 121.609 120.400 -0.476 0.000 2.292 256 K HA 0.421 4.748 4.320 0.011 0.000 0.257 256 K C -1.661 174.590 176.600 -0.582 0.000 0.940 256 K CA -0.434 55.667 56.287 -0.309 0.000 0.811 256 K CB 0.663 33.092 32.500 -0.119 0.000 1.120 256 K HN 0.252 nan 8.250 nan 0.000 0.428 257 F N 3.113 123.125 119.950 0.103 0.000 2.551 257 F HA 0.416 4.949 4.527 0.010 0.000 0.316 257 F C -1.982 173.875 175.800 0.094 0.000 1.089 257 F CA -2.583 55.387 58.000 -0.051 0.000 0.915 257 F CB 1.119 39.934 39.000 -0.308 0.000 1.186 257 F HN 0.433 nan 8.300 nan 0.000 0.456 258 P HA -0.005 nan 4.420 nan 0.000 0.266 258 P C 0.307 177.795 177.300 0.313 0.000 1.193 258 P CA 0.245 63.458 63.100 0.187 0.000 0.770 258 P CB 0.713 32.479 31.700 0.109 0.000 0.836 259 D N 1.729 122.307 120.400 0.298 0.000 2.263 259 D HA -0.104 4.543 4.640 0.011 0.000 0.208 259 D C 1.973 178.462 176.300 0.316 0.000 0.971 259 D CA 1.659 55.876 54.000 0.362 0.000 0.867 259 D CB -0.426 40.516 40.800 0.236 0.000 0.929 259 D HN 0.503 nan 8.370 nan 0.000 0.492 260 G N -0.982 107.954 108.800 0.226 0.000 2.572 260 G HA2 -0.193 3.773 3.960 0.011 0.000 0.216 260 G HA3 -0.193 3.773 3.960 0.011 0.000 0.216 260 G C 1.256 176.259 174.900 0.171 0.000 1.133 260 G CA 0.214 45.421 45.100 0.178 0.000 0.791 260 G HN 0.329 nan 8.290 nan 0.000 0.538 261 F N 0.722 120.660 119.950 -0.020 0.000 2.113 261 F HA 0.014 4.547 4.527 0.011 0.000 0.297 261 F C 1.975 177.645 175.800 -0.218 0.000 1.103 261 F CA 0.874 58.753 58.000 -0.202 0.000 1.248 261 F CB -0.338 38.391 39.000 -0.452 0.000 0.999 261 F HN 0.219 nan 8.300 nan 0.000 0.475 262 W N 0.580 121.796 121.300 -0.141 0.000 2.848 262 W HA 0.052 4.718 4.660 0.010 0.000 0.241 262 W C 1.443 178.047 176.519 0.142 0.000 1.289 262 W CA 0.244 57.420 57.345 -0.282 0.000 1.396 262 W CB -0.489 28.868 29.460 -0.172 0.000 1.138 262 W HN 0.030 nan 8.180 nan 0.000 0.677 263 L N 0.014 121.395 121.223 0.263 0.000 2.640 263 L HA 0.356 4.702 4.340 0.011 0.000 0.230 263 L C 1.948 178.911 176.870 0.154 0.000 1.123 263 L CA 0.602 55.590 54.840 0.247 0.000 0.900 263 L CB -0.405 41.766 42.059 0.187 0.000 1.146 263 L HN 0.223 nan 8.230 nan 0.000 0.484 264 G N 0.158 109.022 108.800 0.107 0.000 2.205 264 G HA2 -0.301 3.665 3.960 0.011 0.000 0.261 264 G HA3 -0.301 3.665 3.960 0.011 0.000 0.261 264 G C 0.729 175.664 174.900 0.058 0.000 0.980 264 G CA 0.682 45.819 45.100 0.063 0.000 0.632 264 G HN 0.429 nan 8.290 nan 0.000 0.533 265 E N 0.394 120.637 120.200 0.073 0.000 2.002 265 E HA 0.077 4.434 4.350 0.011 0.000 0.196 265 E C 1.305 177.955 176.600 0.084 0.000 0.974 265 E CA 0.611 57.056 56.400 0.075 0.000 0.853 265 E CB -0.110 29.639 29.700 0.082 0.000 0.808 265 E HN 0.671 nan 8.360 nan 0.000 0.492 266 Q N 0.910 120.773 119.800 0.106 0.000 2.454 266 Q HA 0.260 4.607 4.340 0.011 0.000 0.247 266 Q C -0.256 175.854 176.000 0.182 0.000 1.028 266 Q CA -0.086 55.786 55.803 0.116 0.000 0.910 266 Q CB 0.536 29.342 28.738 0.113 0.000 1.276 266 Q HN 0.222 nan 8.270 nan 0.000 0.489 267 L N -1.899 119.404 121.223 0.134 0.000 2.323 267 L HA 0.880 5.226 4.340 0.011 0.000 0.265 267 L C -0.741 176.133 176.870 0.006 0.000 1.012 267 L CA -1.228 53.710 54.840 0.164 0.000 0.820 267 L CB 1.323 43.438 42.059 0.093 0.000 1.334 267 L HN 0.358 nan 8.230 nan 0.000 0.427 268 V N 0.759 120.618 119.914 -0.090 0.000 2.667 268 V HA 0.699 4.825 4.120 0.011 0.000 0.308 268 V C -0.555 175.287 176.094 -0.419 0.000 1.048 268 V CA -0.217 61.827 62.300 -0.427 0.000 0.928 268 V CB 1.619 32.965 31.823 -0.795 0.000 1.004 268 V HN 1.044 nan 8.190 nan 0.000 0.444 269 c N 5.228 123.484 118.600 -0.574 0.000 2.779 269 c HA 0.783 5.360 4.570 0.011 0.000 0.314 269 c C -1.047 172.724 174.090 -0.532 0.000 1.231 269 c CA -0.960 55.144 56.329 -0.375 0.000 1.652 269 c CB 1.738 44.123 42.510 -0.208 0.000 2.198 269 c HN 0.923 nan 8.230 nan 0.000 0.483 270 W N 0.438 121.746 121.300 0.013 0.000 3.118 270 W HA 0.373 5.039 4.660 0.011 0.000 0.328 270 W C -0.514 176.003 176.519 -0.003 0.000 1.239 270 W CA -0.509 56.837 57.345 0.003 0.000 1.176 270 W CB 1.177 30.644 29.460 0.013 0.000 1.433 270 W HN 0.721 nan 8.180 nan 0.000 0.562 271 Q N 1.690 121.632 119.800 0.236 0.000 2.263 271 Q HA 0.278 4.625 4.340 0.011 0.000 0.289 271 Q C 0.580 176.655 176.000 0.125 0.000 1.061 271 Q CA 0.230 56.110 55.803 0.129 0.000 0.927 271 Q CB 0.764 29.559 28.738 0.095 0.000 1.154 271 Q HN 0.442 nan 8.270 nan 0.000 0.378 272 A N 4.059 126.933 122.820 0.090 0.000 2.522 272 A HA 0.201 4.528 4.320 0.011 0.000 0.275 272 A C 1.144 178.781 177.584 0.088 0.000 1.058 272 A CA 0.983 53.071 52.037 0.085 0.000 0.880 272 A CB -1.276 17.757 19.000 0.056 0.000 0.946 272 A HN 1.352 nan 8.150 nan 0.000 0.526 273 G N 1.818 110.685 108.800 0.112 0.000 2.130 273 G HA2 -0.114 3.852 3.960 0.011 0.000 0.216 273 G HA3 -0.114 3.852 3.960 0.011 0.000 0.216 273 G C 0.554 175.489 174.900 0.058 0.000 0.999 273 G CA 0.844 46.005 45.100 0.100 0.000 0.686 273 G HN 2.193 nan 8.290 nan 0.000 0.515 274 T N -2.706 111.866 114.554 0.032 0.000 3.170 274 T HA 0.404 4.760 4.350 0.011 0.000 0.288 274 T C 0.707 175.250 174.700 -0.262 0.000 0.992 274 T CA 0.773 62.844 62.100 -0.049 0.000 0.909 274 T CB 0.524 69.401 68.868 0.015 0.000 1.133 274 T HN 0.380 nan 8.240 nan 0.000 0.530 275 T N 6.079 120.419 114.554 -0.357 0.000 2.831 275 T HA 0.201 4.557 4.350 0.011 0.000 0.291 275 T C -2.176 171.930 174.700 -0.991 0.000 0.981 275 T CA -0.564 60.969 62.100 -0.945 0.000 1.174 275 T CB 0.706 68.879 68.868 -1.158 0.000 0.929 275 T HN 0.231 nan 8.240 nan 0.000 0.532 276 P HA 0.111 nan 4.420 nan 0.000 0.230 276 P C 0.228 177.377 177.300 -0.251 0.000 1.791 276 P CA -0.376 62.412 63.100 -0.519 0.000 1.020 276 P CB -0.254 31.154 31.700 -0.487 0.000 1.977 277 W N 2.346 123.620 121.300 -0.044 0.000 2.321 277 W HA -0.287 4.380 4.660 0.010 0.000 0.306 277 W C 2.136 178.770 176.519 0.192 0.000 1.217 277 W CA 1.406 58.808 57.345 0.096 0.000 1.257 277 W CB -1.360 28.123 29.460 0.039 0.000 1.145 277 W HN 0.298 nan 8.180 nan 0.000 0.509 278 N N 1.653 120.604 118.700 0.419 0.000 2.334 278 N HA -0.234 4.512 4.740 0.011 0.000 0.187 278 N C 1.427 177.074 175.510 0.229 0.000 1.016 278 N CA 2.053 55.347 53.050 0.408 0.000 0.879 278 N CB -1.164 37.441 38.487 0.197 0.000 0.965 278 N HN 0.448 nan 8.380 nan 0.000 0.438 279 I N -4.354 116.252 120.570 0.060 0.000 3.251 279 I HA 0.238 4.414 4.170 0.011 0.000 0.277 279 I C -0.531 175.479 176.117 -0.178 0.000 1.268 279 I CA -0.098 61.135 61.300 -0.110 0.000 1.449 279 I CB -0.150 37.683 38.000 -0.278 0.000 1.083 279 I HN -0.164 nan 8.210 nan 0.000 0.464 280 F N 4.273 124.354 119.950 0.218 0.000 2.415 280 F HA 0.561 5.094 4.527 0.010 0.000 0.348 280 F C -2.069 173.895 175.800 0.273 0.000 1.119 280 F CA -2.982 55.186 58.000 0.280 0.000 1.069 280 F CB 0.700 39.874 39.000 0.290 0.000 1.124 280 F HN -0.113 nan 8.300 nan 0.000 0.472 281 P HA 0.178 nan 4.420 nan 0.000 0.274 281 P C -0.700 176.801 177.300 0.335 0.000 1.237 281 P CA -0.221 63.067 63.100 0.313 0.000 0.793 281 P CB 1.520 33.358 31.700 0.230 0.000 0.977 282 V N -0.163 119.868 119.914 0.196 0.000 2.785 282 V HA 0.511 4.638 4.120 0.011 0.000 0.300 282 V C 0.176 176.349 176.094 0.132 0.000 1.062 282 V CA -0.685 61.712 62.300 0.161 0.000 1.029 282 V CB 0.562 32.416 31.823 0.051 0.000 1.024 282 V HN 0.305 nan 8.190 nan 0.000 0.477 283 I N 2.642 123.282 120.570 0.117 0.000 2.406 283 I HA 0.450 4.626 4.170 0.011 0.000 0.290 283 I C -0.006 176.088 176.117 -0.038 0.000 0.999 283 I CA -0.166 61.149 61.300 0.024 0.000 1.124 283 I CB 2.008 40.002 38.000 -0.011 0.000 1.289 283 I HN 0.681 nan 8.210 nan 0.000 0.441 284 S N 7.051 122.699 115.700 -0.086 0.000 2.456 284 S HA 0.593 5.069 4.470 0.011 0.000 0.316 284 S C -0.411 174.051 174.600 -0.230 0.000 1.089 284 S CA -0.580 57.502 58.200 -0.197 0.000 1.101 284 S CB 0.926 63.994 63.200 -0.219 0.000 0.995 284 S HN 0.341 nan 8.310 nan 0.000 0.468 285 L N 4.017 125.034 121.223 -0.344 0.000 2.287 285 L HA 0.492 4.838 4.340 0.011 0.000 0.287 285 L C -1.223 175.355 176.870 -0.488 0.000 1.022 285 L CA -0.764 53.870 54.840 -0.343 0.000 0.814 285 L CB 0.622 42.475 42.059 -0.344 0.000 1.217 285 L HN 0.590 nan 8.230 nan 0.000 0.420 286 Y N 3.948 123.957 120.300 -0.485 0.000 2.326 286 Y HA 0.500 5.056 4.550 0.010 0.000 0.337 286 Y C 0.101 175.676 175.900 -0.543 0.000 1.023 286 Y CA -0.353 57.417 58.100 -0.549 0.000 1.143 286 Y CB 1.212 39.392 38.460 -0.467 0.000 1.183 286 Y HN 0.366 nan 8.280 nan 0.000 0.485 287 L N 4.305 125.126 121.223 -0.671 0.000 2.334 287 L HA 0.483 4.829 4.340 0.011 0.000 0.273 287 L C 0.097 176.719 176.870 -0.413 0.000 1.013 287 L CA -1.094 53.380 54.840 -0.609 0.000 0.816 287 L CB 1.708 43.221 42.059 -0.909 0.000 1.278 287 L HN 0.626 nan 8.230 nan 0.000 0.431 288 M N 1.552 121.067 119.600 -0.141 0.000 2.251 288 M HA 0.187 4.673 4.480 0.011 0.000 0.343 288 M C 0.476 176.853 176.300 0.129 0.000 1.245 288 M CA 0.446 55.753 55.300 0.011 0.000 1.061 288 M CB 0.685 33.318 32.600 0.056 0.000 1.723 288 M HN 0.727 nan 8.290 nan 0.000 0.449 289 G N 3.332 112.263 108.800 0.217 0.000 2.606 289 G HA2 0.265 4.231 3.960 0.011 0.000 0.262 289 G HA3 0.265 4.231 3.960 0.011 0.000 0.262 289 G C -0.084 174.983 174.900 0.279 0.000 1.394 289 G CA -0.360 44.968 45.100 0.380 0.000 1.044 289 G HN 0.876 nan 8.290 nan 0.000 0.553 290 E N -1.603 118.761 120.200 0.272 0.000 2.400 290 E HA 0.131 4.487 4.350 0.011 0.000 0.195 290 E C 0.737 177.414 176.600 0.128 0.000 1.012 290 E CA 0.047 56.551 56.400 0.174 0.000 0.875 290 E CB 0.691 30.473 29.700 0.138 0.000 0.859 290 E HN 0.300 nan 8.360 nan 0.000 0.498 291 V N -1.831 118.170 119.914 0.144 0.000 3.046 291 V HA 0.401 4.527 4.120 0.011 0.000 0.316 291 V C 0.221 176.378 176.094 0.104 0.000 1.104 291 V CA -1.134 61.230 62.300 0.107 0.000 1.006 291 V CB 1.618 33.502 31.823 0.102 0.000 1.058 291 V HN -0.180 nan 8.190 nan 0.000 0.440 292 T N 3.499 118.100 114.554 0.078 0.000 2.891 292 T HA 0.058 4.414 4.350 0.011 0.000 0.296 292 T C 0.718 175.463 174.700 0.075 0.000 1.025 292 T CA 1.221 63.361 62.100 0.068 0.000 1.149 292 T CB -0.599 68.299 68.868 0.050 0.000 1.007 292 T HN 1.043 nan 8.240 nan 0.000 0.528 293 N N 1.430 120.172 118.700 0.070 0.000 2.708 293 N HA -0.160 4.586 4.740 0.011 0.000 0.249 293 N C -0.231 175.336 175.510 0.096 0.000 1.097 293 N CA 0.883 53.975 53.050 0.070 0.000 0.710 293 N CB -0.593 37.927 38.487 0.055 0.000 1.032 293 N HN 0.734 nan 8.380 nan 0.000 0.551 294 Q N 0.420 120.295 119.800 0.124 0.000 2.356 294 Q HA 0.603 4.949 4.340 0.011 0.000 0.270 294 Q C -0.556 175.565 176.000 0.201 0.000 1.058 294 Q CA -0.316 55.591 55.803 0.173 0.000 0.802 294 Q CB 1.982 30.840 28.738 0.200 0.000 1.303 294 Q HN 0.298 nan 8.270 nan 0.000 0.444 295 S N 2.389 118.227 115.700 0.229 0.000 2.806 295 S HA 0.904 5.381 4.470 0.011 0.000 0.306 295 S C -0.793 173.963 174.600 0.260 0.000 1.167 295 S CA -0.609 57.701 58.200 0.183 0.000 0.847 295 S CB 1.411 64.654 63.200 0.071 0.000 1.216 295 S HN 0.622 nan 8.310 nan 0.000 0.532 296 F N -1.411 118.522 119.950 -0.028 0.000 2.711 296 F HA 0.864 5.398 4.527 0.011 0.000 0.313 296 F C -0.928 174.594 175.800 -0.464 0.000 1.141 296 F CA -1.211 56.627 58.000 -0.271 0.000 0.941 296 F CB 1.245 39.923 39.000 -0.538 0.000 1.349 296 F HN 0.994 nan 8.300 nan 0.000 0.464 297 R N 2.174 122.350 120.500 -0.540 0.000 2.795 297 R HA 0.872 5.218 4.340 0.011 0.000 0.275 297 R C -1.560 174.422 176.300 -0.530 0.000 0.981 297 R CA -0.974 54.590 56.100 -0.894 0.000 0.917 297 R CB 2.641 31.966 30.300 -1.625 0.000 1.202 297 R HN 1.001 nan 8.270 nan 0.000 0.469 298 I N -0.725 119.493 120.570 -0.587 0.000 2.474 298 I HA 0.494 4.671 4.170 0.011 0.000 0.294 298 I C -1.028 174.911 176.117 -0.297 0.000 1.005 298 I CA -0.824 60.190 61.300 -0.477 0.000 1.113 298 I CB 2.500 39.994 38.000 -0.843 0.000 1.289 298 I HN 0.500 nan 8.210 nan 0.000 0.436 299 T N 6.876 121.396 114.554 -0.056 0.000 2.771 299 T HA 0.554 4.911 4.350 0.011 0.000 0.281 299 T C -0.059 174.727 174.700 0.143 0.000 0.982 299 T CA -0.374 61.722 62.100 -0.006 0.000 0.978 299 T CB 1.277 70.129 68.868 -0.026 0.000 0.930 299 T HN 0.328 nan 8.240 nan 0.000 0.447 300 I N 4.171 124.804 120.570 0.105 0.000 2.336 300 I HA 0.390 4.566 4.170 0.011 0.000 0.292 300 I C 0.235 176.418 176.117 0.110 0.000 0.991 300 I CA -0.802 60.586 61.300 0.147 0.000 1.227 300 I CB 0.926 39.037 38.000 0.185 0.000 1.366 300 I HN 0.478 nan 8.210 nan 0.000 0.466 301 L N 7.661 128.879 121.223 -0.008 0.000 2.399 301 L HA 0.352 4.699 4.340 0.011 0.000 0.265 301 L C -0.982 175.721 176.870 -0.279 0.000 1.089 301 L CA -1.451 53.321 54.840 -0.115 0.000 0.802 301 L CB 1.030 42.949 42.059 -0.232 0.000 1.180 301 L HN 0.344 nan 8.230 nan 0.000 0.454 302 P HA -0.180 nan 4.420 nan 0.000 0.219 302 P C 0.790 177.667 177.300 -0.705 0.000 1.146 302 P CA 1.181 63.754 63.100 -0.879 0.000 0.808 302 P CB 0.275 31.872 31.700 -0.172 0.000 0.779 303 Q N -0.515 118.861 119.800 -0.705 0.000 2.500 303 Q HA -0.095 4.252 4.340 0.011 0.000 0.213 303 Q C 2.258 178.058 176.000 -0.334 0.000 0.974 303 Q CA 1.170 56.529 55.803 -0.741 0.000 0.918 303 Q CB -0.446 27.751 28.738 -0.901 0.000 0.980 303 Q HN 0.468 nan 8.270 nan 0.000 0.505 304 Q N -1.461 118.161 119.800 -0.296 0.000 2.304 304 Q HA -0.019 4.328 4.340 0.011 0.000 0.204 304 Q C 0.793 176.789 176.000 -0.007 0.000 0.936 304 Q CA 0.611 56.348 55.803 -0.109 0.000 0.878 304 Q CB 0.284 28.996 28.738 -0.044 0.000 0.983 304 Q HN 0.657 nan 8.270 nan 0.000 0.516 305 Y N -1.328 118.967 120.300 -0.008 0.000 2.470 305 Y HA 0.400 4.957 4.550 0.011 0.000 0.284 305 Y C 0.038 175.938 175.900 -0.000 0.000 1.188 305 Y CA -0.134 57.945 58.100 -0.034 0.000 1.269 305 Y CB -0.009 38.413 38.460 -0.064 0.000 1.094 305 Y HN -0.146 nan 8.280 nan 0.000 0.518 306 L N 2.832 124.062 121.223 0.012 0.000 2.408 306 L HA 0.402 4.748 4.340 0.011 0.000 0.257 306 L C -0.086 176.936 176.870 0.254 0.000 1.053 306 L CA -0.583 54.331 54.840 0.123 0.000 0.922 306 L CB 0.891 42.913 42.059 -0.061 0.000 1.261 306 L HN 0.122 nan 8.230 nan 0.000 0.458 307 R N 4.960 125.603 120.500 0.238 0.000 2.370 307 R HA 0.218 4.564 4.340 0.011 0.000 0.309 307 R C -2.205 174.274 176.300 0.298 0.000 1.059 307 R CA -1.166 55.069 56.100 0.226 0.000 0.981 307 R CB 0.760 31.141 30.300 0.135 0.000 0.972 307 R HN 0.175 nan 8.270 nan 0.000 0.437 308 P HA 0.008 nan 4.420 nan 0.000 0.271 308 P C -0.853 176.454 177.300 0.011 0.000 1.220 308 P CA -0.094 63.065 63.100 0.099 0.000 0.768 308 P CB 1.217 32.978 31.700 0.101 0.000 0.848 309 V N 0.156 120.032 119.914 -0.064 0.000 2.914 309 V HA 0.481 4.607 4.120 0.011 0.000 0.314 309 V C 0.005 176.057 176.094 -0.070 0.000 1.084 309 V CA -1.216 61.062 62.300 -0.037 0.000 0.963 309 V CB 1.998 33.821 31.823 -0.001 0.000 1.025 309 V HN 0.294 nan 8.190 nan 0.000 0.432 310 E N 1.667 121.840 120.200 -0.045 0.000 2.452 310 E HA 0.046 4.402 4.350 0.011 0.000 0.261 310 E C -0.447 176.124 176.600 -0.048 0.000 0.987 310 E CA 0.362 56.735 56.400 -0.045 0.000 0.926 310 E CB 0.655 30.336 29.700 -0.031 0.000 0.934 310 E HN 0.951 nan 8.360 nan 0.000 0.452 311 D N 1.548 121.916 120.400 -0.053 0.000 2.451 311 D HA -0.063 4.583 4.640 0.011 0.000 0.254 311 D C 1.265 177.543 176.300 -0.036 0.000 1.204 311 D CA -0.036 53.934 54.000 -0.051 0.000 0.896 311 D CB 0.678 41.449 40.800 -0.047 0.000 1.136 311 D HN 0.222 nan 8.370 nan 0.000 0.499 312 V N 1.809 121.703 119.914 -0.033 0.000 3.186 312 V HA 0.113 4.239 4.120 0.011 0.000 0.270 312 V C 0.876 176.957 176.094 -0.022 0.000 1.149 312 V CA 1.124 63.410 62.300 -0.024 0.000 1.160 312 V CB -1.403 30.409 31.823 -0.019 0.000 0.758 312 V HN 0.526 nan 8.190 nan 0.000 0.516 313 A N -0.153 122.651 122.820 -0.026 0.000 2.616 313 A HA 0.667 4.993 4.320 0.011 0.000 0.253 313 A C 0.750 178.322 177.584 -0.020 0.000 1.239 313 A CA 0.270 52.293 52.037 -0.022 0.000 0.914 313 A CB 0.976 19.961 19.000 -0.026 0.000 1.454 313 A HN 0.168 nan 8.150 nan 0.000 0.460 314 T N 0.862 115.406 114.554 -0.017 0.000 3.332 314 T HA 0.389 4.745 4.350 0.011 0.000 0.246 314 T C -0.044 174.648 174.700 -0.014 0.000 0.943 314 T CA 0.223 62.315 62.100 -0.014 0.000 0.922 314 T CB -1.208 67.654 68.868 -0.011 0.000 1.086 314 T HN 0.506 nan 8.240 nan 0.000 0.590 315 S N 0.954 116.644 115.700 -0.018 0.000 2.690 315 S HA 0.409 4.886 4.470 0.011 0.000 0.291 315 S C 0.225 174.816 174.600 -0.015 0.000 1.138 315 S CA -0.833 57.357 58.200 -0.016 0.000 1.013 315 S CB 1.578 64.765 63.200 -0.022 0.000 1.053 315 S HN 0.481 nan 8.310 nan 0.000 0.539 316 Q N 0.698 120.493 119.800 -0.008 0.000 2.404 316 Q HA 0.277 4.624 4.340 0.011 0.000 0.368 316 Q C -1.317 174.685 176.000 0.004 0.000 0.939 316 Q CA -0.153 55.648 55.803 -0.003 0.000 1.099 316 Q CB 0.147 28.888 28.738 0.004 0.000 1.284 316 Q HN 0.526 nan 8.270 nan 0.000 0.421 317 D N 0.393 120.790 120.400 -0.006 0.000 2.198 317 D HA 0.189 4.836 4.640 0.011 0.000 0.247 317 D C -0.820 175.468 176.300 -0.020 0.000 1.010 317 D CA -0.529 53.476 54.000 0.008 0.000 0.880 317 D CB 1.231 42.032 40.800 0.002 0.000 1.209 317 D HN -0.059 nan 8.370 nan 0.000 0.451 318 D N 0.957 121.365 120.400 0.014 0.000 2.338 318 D HA 0.184 4.831 4.640 0.011 0.000 0.255 318 D C -0.485 175.681 176.300 -0.225 0.000 1.237 318 D CA -0.072 53.865 54.000 -0.105 0.000 0.883 318 D CB 0.273 41.103 40.800 0.050 0.000 1.087 318 D HN 0.205 nan 8.370 nan 0.000 0.485 319 c N 3.076 121.437 118.600 -0.399 0.000 2.435 319 c HA 0.634 5.210 4.570 0.011 0.000 0.333 319 c C -0.399 173.405 174.090 -0.478 0.000 1.202 319 c CA -0.762 55.385 56.329 -0.303 0.000 1.830 319 c CB -0.112 42.304 42.510 -0.157 0.000 2.326 319 c HN 0.521 nan 8.230 nan 0.000 0.507 320 Y N -0.077 120.278 120.300 0.091 0.000 2.609 320 Y HA 0.590 5.146 4.550 0.010 0.000 0.342 320 Y C 0.036 176.059 175.900 0.204 0.000 1.058 320 Y CA -1.010 57.185 58.100 0.159 0.000 1.055 320 Y CB 1.280 39.870 38.460 0.217 0.000 1.292 320 Y HN 0.437 nan 8.280 nan 0.000 0.476 321 K N 1.036 121.650 120.400 0.357 0.000 2.316 321 K HA 0.355 4.681 4.320 0.011 0.000 0.251 321 K C -1.562 175.163 176.600 0.208 0.000 0.934 321 K CA -0.971 55.471 56.287 0.259 0.000 0.802 321 K CB 1.975 34.562 32.500 0.146 0.000 1.171 321 K HN 0.512 nan 8.250 nan 0.000 0.426 322 F N 2.301 122.103 119.950 -0.245 0.000 2.519 322 F HA 0.069 4.602 4.527 0.010 0.000 0.375 322 F C 0.637 176.395 175.800 -0.070 0.000 1.084 322 F CA -0.449 57.356 58.000 -0.325 0.000 1.147 322 F CB 0.313 38.826 39.000 -0.812 0.000 1.088 322 F HN 0.635 nan 8.300 nan 0.000 0.555 323 A N 7.767 130.476 122.820 -0.186 0.000 2.476 323 A HA 0.360 4.687 4.320 0.011 0.000 0.263 323 A C 0.223 177.627 177.584 -0.301 0.000 1.342 323 A CA -0.144 51.798 52.037 -0.157 0.000 0.926 323 A CB -1.090 17.907 19.000 -0.006 0.000 1.019 323 A HN 0.597 nan 8.150 nan 0.000 0.515 324 I N 1.356 121.519 120.570 -0.678 0.000 2.410 324 I HA 0.308 4.485 4.170 0.011 0.000 0.286 324 I C -0.049 175.977 176.117 -0.151 0.000 1.009 324 I CA -0.334 60.668 61.300 -0.498 0.000 1.111 324 I CB 2.104 39.638 38.000 -0.776 0.000 1.262 324 I HN 0.296 nan 8.210 nan 0.000 0.443 325 S N 4.547 120.215 115.700 -0.054 0.000 2.671 325 S HA 0.506 4.982 4.470 0.011 0.000 0.299 325 S C -0.756 173.585 174.600 -0.432 0.000 1.116 325 S CA -0.867 57.228 58.200 -0.175 0.000 0.912 325 S CB 2.090 65.201 63.200 -0.148 0.000 1.130 325 S HN 0.641 nan 8.310 nan 0.000 0.501 326 Q N 0.578 119.835 119.800 -0.905 0.000 2.293 326 Q HA 0.529 4.875 4.340 0.011 0.000 0.251 326 Q C -0.543 175.273 176.000 -0.307 0.000 0.930 326 Q CA -0.267 55.080 55.803 -0.760 0.000 0.893 326 Q CB 0.969 29.177 28.738 -0.885 0.000 1.215 326 Q HN 0.774 nan 8.270 nan 0.000 0.425 327 S N 0.983 116.578 115.700 -0.175 0.000 2.599 327 S HA 0.464 4.940 4.470 0.011 0.000 0.294 327 S C -0.183 174.360 174.600 -0.095 0.000 1.094 327 S CA -0.117 58.013 58.200 -0.117 0.000 0.931 327 S CB 1.667 64.810 63.200 -0.094 0.000 1.093 327 S HN 0.730 nan 8.310 nan 0.000 0.488 328 S N 0.438 116.079 115.700 -0.098 0.000 2.666 328 S HA 0.153 4.630 4.470 0.011 0.000 0.239 328 S C 0.627 175.134 174.600 -0.154 0.000 1.031 328 S CA 0.400 58.538 58.200 -0.102 0.000 1.015 328 S CB -0.111 63.047 63.200 -0.068 0.000 0.981 328 S HN 0.898 nan 8.310 nan 0.000 0.547 329 T N -1.440 113.020 114.554 -0.157 0.000 3.296 329 T HA 0.635 4.992 4.350 0.011 0.000 0.285 329 T C 0.859 175.427 174.700 -0.220 0.000 1.014 329 T CA 0.042 62.030 62.100 -0.188 0.000 0.920 329 T CB 0.067 68.845 68.868 -0.151 0.000 1.143 329 T HN 1.305 nan 8.240 nan 0.000 0.522 330 G N 1.038 109.710 108.800 -0.214 0.000 2.655 330 G HA2 -0.025 3.942 3.960 0.011 0.000 0.680 330 G HA3 -0.025 3.942 3.960 0.011 0.000 0.680 330 G C -0.472 174.367 174.900 -0.101 0.000 1.302 330 G CA -0.689 44.309 45.100 -0.169 0.000 0.872 330 G HN 0.449 nan 8.290 nan 0.000 0.540 331 T N 0.013 114.534 114.554 -0.055 0.000 2.884 331 T HA 0.496 4.853 4.350 0.011 0.000 0.298 331 T C 0.302 174.970 174.700 -0.052 0.000 0.998 331 T CA 0.201 62.285 62.100 -0.027 0.000 1.124 331 T CB 1.292 70.165 68.868 0.008 0.000 0.931 331 T HN 1.145 nan 8.240 nan 0.000 0.531 332 V N 4.914 124.805 119.914 -0.039 0.000 2.443 332 V HA 0.326 4.453 4.120 0.011 0.000 0.293 332 V C -0.115 175.979 176.094 0.001 0.000 1.021 332 V CA -0.698 61.583 62.300 -0.031 0.000 0.848 332 V CB 1.570 33.368 31.823 -0.042 0.000 0.998 332 V HN 0.892 nan 8.190 nan 0.000 0.424 333 M N 4.571 124.187 119.600 0.027 0.000 2.435 333 M HA 0.391 4.877 4.480 0.011 0.000 0.344 333 M C 0.944 177.291 176.300 0.077 0.000 1.329 333 M CA 0.117 55.447 55.300 0.050 0.000 1.320 333 M CB 0.598 33.240 32.600 0.070 0.000 1.309 333 M HN 0.809 nan 8.290 nan 0.000 0.451 334 G N 0.942 109.779 108.800 0.062 0.000 2.535 334 G HA2 0.464 4.431 3.960 0.011 0.000 0.282 334 G HA3 0.464 4.431 3.960 0.011 0.000 0.282 334 G C 0.893 175.849 174.900 0.094 0.000 1.350 334 G CA -0.046 45.097 45.100 0.072 0.000 1.039 334 G HN 0.741 nan 8.290 nan 0.000 0.509 335 A N -1.006 121.874 122.820 0.099 0.000 1.948 335 A HA -0.103 4.224 4.320 0.011 0.000 0.220 335 A C 2.610 180.267 177.584 0.122 0.000 1.177 335 A CA 3.170 55.279 52.037 0.120 0.000 0.636 335 A CB -1.045 18.077 19.000 0.204 0.000 0.815 335 A HN 1.407 nan 8.150 nan 0.000 0.449 336 V N -2.413 117.566 119.914 0.109 0.000 2.594 336 V HA -0.185 3.941 4.120 0.011 0.000 0.253 336 V C 2.031 178.193 176.094 0.113 0.000 1.069 336 V CA 1.805 64.165 62.300 0.099 0.000 1.082 336 V CB -0.811 31.063 31.823 0.084 0.000 0.680 336 V HN 0.427 nan 8.190 nan 0.000 0.469 337 I N -0.287 120.363 120.570 0.134 0.000 2.400 337 I HA 0.017 4.193 4.170 0.011 0.000 0.248 337 I C 2.570 178.873 176.117 0.309 0.000 1.109 337 I CA 1.600 63.016 61.300 0.193 0.000 1.425 337 I CB -0.741 37.340 38.000 0.135 0.000 1.094 337 I HN 0.330 nan 8.210 nan 0.000 0.425 338 M N 0.092 119.831 119.600 0.231 0.000 2.319 338 M HA -0.097 4.389 4.480 0.011 0.000 0.265 338 M C 0.524 176.932 176.300 0.179 0.000 1.068 338 M CA 0.795 56.241 55.300 0.244 0.000 1.118 338 M CB -0.312 32.358 32.600 0.117 0.000 1.395 338 M HN 0.094 nan 8.290 nan 0.000 0.435 339 E N 0.345 120.597 120.200 0.087 0.000 2.414 339 E HA 0.109 4.465 4.350 0.011 0.000 0.263 339 E C 0.983 177.512 176.600 -0.120 0.000 1.000 339 E CA 0.564 56.964 56.400 -0.001 0.000 0.914 339 E CB 0.276 29.989 29.700 0.023 0.000 0.948 339 E HN 0.498 nan 8.360 nan 0.000 0.444 340 G N 2.791 111.494 108.800 -0.160 0.000 2.199 340 G HA2 -0.298 3.669 3.960 0.011 0.000 0.254 340 G HA3 -0.298 3.669 3.960 0.011 0.000 0.254 340 G C -0.109 174.495 174.900 -0.492 0.000 0.982 340 G CA -0.184 44.714 45.100 -0.338 0.000 0.632 340 G HN 0.454 nan 8.290 nan 0.000 0.529 341 F N -0.884 119.107 119.950 0.069 0.000 2.546 341 F HA 0.663 5.196 4.527 0.010 0.000 0.320 341 F C -0.070 175.787 175.800 0.094 0.000 1.076 341 F CA -1.563 56.494 58.000 0.095 0.000 0.928 341 F CB 1.575 40.663 39.000 0.147 0.000 1.189 341 F HN 0.024 nan 8.300 nan 0.000 0.465 342 Y N 2.745 123.119 120.300 0.125 0.000 2.341 342 Y HA 0.631 5.187 4.550 0.011 0.000 0.340 342 Y C -1.062 174.712 175.900 -0.210 0.000 0.997 342 Y CA -1.218 56.857 58.100 -0.043 0.000 1.149 342 Y CB 0.931 39.355 38.460 -0.060 0.000 1.171 342 Y HN 0.267 nan 8.280 nan 0.000 0.494 343 V N 7.412 126.965 119.914 -0.602 0.000 2.409 343 V HA 0.368 4.494 4.120 0.011 0.000 0.291 343 V C -0.685 174.807 176.094 -1.003 0.000 1.020 343 V CA -1.016 60.754 62.300 -0.883 0.000 0.848 343 V CB 1.325 32.676 31.823 -0.786 0.000 0.990 343 V HN 0.560 nan 8.190 nan 0.000 0.430 344 V N 5.569 124.854 119.914 -1.048 0.000 2.350 344 V HA 0.412 4.538 4.120 0.011 0.000 0.276 344 V C -0.409 175.147 176.094 -0.897 0.000 1.028 344 V CA -0.274 61.543 62.300 -0.805 0.000 0.860 344 V CB 1.041 32.544 31.823 -0.534 0.000 0.990 344 V HN 0.709 nan 8.190 nan 0.000 0.453 345 F N 2.902 122.339 119.950 -0.854 0.000 2.384 345 F HA 0.287 4.820 4.527 0.010 0.000 0.359 345 F C 0.792 176.241 175.800 -0.585 0.000 1.143 345 F CA -0.476 56.958 58.000 -0.943 0.000 1.216 345 F CB 0.498 38.365 39.000 -1.889 0.000 1.512 345 F HN 0.434 nan 8.300 nan 0.000 0.573 346 D N 2.871 123.154 120.400 -0.195 0.000 2.558 346 D HA 0.101 4.748 4.640 0.011 0.000 0.221 346 D C 1.446 177.777 176.300 0.053 0.000 1.143 346 D CA 0.067 54.035 54.000 -0.053 0.000 1.010 346 D CB 0.207 40.990 40.800 -0.030 0.000 1.068 346 D HN 0.428 nan 8.370 nan 0.000 0.511 347 R N 1.366 121.934 120.500 0.113 0.000 2.127 347 R HA -0.135 4.212 4.340 0.011 0.000 0.238 347 R C 2.074 178.495 176.300 0.201 0.000 1.134 347 R CA 1.465 57.720 56.100 0.258 0.000 0.975 347 R CB -0.059 30.426 30.300 0.309 0.000 0.865 347 R HN 0.338 nan 8.270 nan 0.000 0.447 348 A N 1.131 124.036 122.820 0.141 0.000 1.933 348 A HA -0.132 4.194 4.320 0.011 0.000 0.218 348 A C 1.689 179.310 177.584 0.061 0.000 1.175 348 A CA 1.210 53.309 52.037 0.103 0.000 0.628 348 A CB -0.136 18.914 19.000 0.082 0.000 0.814 348 A HN 0.220 nan 8.150 nan 0.000 0.444 349 R N -1.045 119.474 120.500 0.031 0.000 2.507 349 R HA 0.193 4.540 4.340 0.011 0.000 0.298 349 R C -0.568 175.743 176.300 0.018 0.000 0.999 349 R CA -0.156 55.940 56.100 -0.007 0.000 1.082 349 R CB 0.147 30.394 30.300 -0.088 0.000 1.246 349 R HN 0.404 nan 8.270 nan 0.000 0.553 350 K N 1.813 122.259 120.400 0.077 0.000 3.278 350 K HA -0.252 4.074 4.320 0.011 0.000 0.270 350 K C -0.612 176.055 176.600 0.112 0.000 0.955 350 K CA 1.005 57.360 56.287 0.113 0.000 0.723 350 K CB -1.214 31.331 32.500 0.075 0.000 1.382 350 K HN 0.496 nan 8.250 nan 0.000 0.461 351 R N -0.840 119.725 120.500 0.108 0.000 2.710 351 R HA 0.670 5.017 4.340 0.011 0.000 0.270 351 R C -1.070 175.291 176.300 0.103 0.000 1.021 351 R CA -1.157 55.020 56.100 0.128 0.000 0.889 351 R CB 1.323 31.674 30.300 0.085 0.000 1.243 351 R HN 0.062 nan 8.270 nan 0.000 0.464 352 I N 1.003 121.634 120.570 0.103 0.000 2.436 352 I HA 0.484 4.661 4.170 0.011 0.000 0.289 352 I C -0.019 176.000 176.117 -0.164 0.000 1.010 352 I CA -0.941 60.239 61.300 -0.200 0.000 1.098 352 I CB 2.323 40.133 38.000 -0.316 0.000 1.266 352 I HN 0.877 nan 8.210 nan 0.000 0.434 353 G N 5.193 113.662 108.800 -0.551 0.000 2.400 353 G HA2 0.743 4.710 3.960 0.011 0.000 0.333 353 G HA3 0.743 4.710 3.960 0.011 0.000 0.333 353 G C -1.370 173.013 174.900 -0.862 0.000 1.143 353 G CA -0.249 44.291 45.100 -0.935 0.000 0.914 353 G HN 0.325 nan 8.290 nan 0.000 0.480 354 F N 0.381 119.986 119.950 -0.575 0.000 2.540 354 F HA 0.763 5.296 4.527 0.011 0.000 0.317 354 F C 0.405 176.031 175.800 -0.290 0.000 1.104 354 F CA -0.552 57.224 58.000 -0.373 0.000 0.913 354 F CB 2.776 41.609 39.000 -0.278 0.000 1.170 354 F HN 0.732 nan 8.300 nan 0.000 0.450 355 A N 1.311 124.160 122.820 0.049 0.000 2.587 355 A HA 0.746 5.072 4.320 0.011 0.000 0.293 355 A C -1.533 176.249 177.584 0.330 0.000 1.087 355 A CA -0.834 51.266 52.037 0.104 0.000 0.692 355 A CB 1.112 20.004 19.000 -0.180 0.000 1.291 355 A HN 0.453 nan 8.150 nan 0.000 0.407 356 V N 1.720 121.813 119.914 0.299 0.000 2.585 356 V HA 0.297 4.423 4.120 0.011 0.000 0.296 356 V C 1.197 177.384 176.094 0.156 0.000 1.035 356 V CA 0.465 62.889 62.300 0.205 0.000 1.084 356 V CB 1.104 32.947 31.823 0.032 0.000 0.953 356 V HN 0.950 nan 8.190 nan 0.000 0.483 357 S N 4.033 119.791 115.700 0.096 0.000 2.592 357 S HA 0.439 4.916 4.470 0.011 0.000 0.271 357 S C 1.334 176.004 174.600 0.116 0.000 1.326 357 S CA -0.045 58.223 58.200 0.113 0.000 1.024 357 S CB 1.455 64.699 63.200 0.073 0.000 0.921 357 S HN 0.959 nan 8.310 nan 0.000 0.527 358 A N 2.152 125.023 122.820 0.085 0.000 2.015 358 A HA -0.027 4.300 4.320 0.011 0.000 0.219 358 A C 1.762 179.421 177.584 0.124 0.000 1.163 358 A CA 1.283 53.383 52.037 0.105 0.000 0.646 358 A CB -1.167 17.838 19.000 0.008 0.000 0.806 358 A HN 1.264 nan 8.150 nan 0.000 0.448 359 c N 0.840 119.463 118.600 0.039 0.000 2.339 359 c HA 0.495 5.071 4.570 0.011 0.000 0.361 359 c C 0.711 174.720 174.090 -0.135 0.000 1.378 359 c CA -0.986 55.308 56.329 -0.059 0.000 1.763 359 c CB -2.435 40.053 42.510 -0.035 0.000 2.632 359 c HN 0.593 nan 8.230 nan 0.000 0.576 360 H N -0.502 118.444 119.070 -0.207 0.000 2.671 360 H HA 0.513 5.076 4.556 0.011 0.000 0.372 360 H C -0.066 175.008 175.328 -0.425 0.000 1.227 360 H CA -0.398 55.456 56.048 -0.323 0.000 1.426 360 H CB 0.418 29.976 29.762 -0.340 0.000 1.480 360 H HN 0.237 nan 8.280 nan 0.000 0.611 361 V N 1.422 121.122 119.914 -0.357 0.000 3.096 361 V HA 0.009 4.135 4.120 0.011 0.000 0.306 361 V C 0.585 176.386 176.094 -0.487 0.000 1.088 361 V CA 0.135 62.211 62.300 -0.373 0.000 1.129 361 V CB 0.276 31.919 31.823 -0.300 0.000 1.014 361 V HN 0.761 nan 8.190 nan 0.000 0.486 362 H N 2.044 120.973 119.070 -0.234 0.000 2.609 362 H HA 0.486 5.048 4.556 0.011 0.000 0.344 362 H C -0.912 174.276 175.328 -0.234 0.000 1.040 362 H CA -0.562 55.372 56.048 -0.189 0.000 1.216 362 H CB 1.926 31.585 29.762 -0.171 0.000 1.529 362 H HN 0.786 nan 8.280 nan 0.000 0.519 363 D N 1.672 122.043 120.400 -0.048 0.000 2.601 363 D HA 0.128 4.774 4.640 0.011 0.000 0.230 363 D C 0.634 176.936 176.300 0.004 0.000 1.106 363 D CA -0.390 53.531 54.000 -0.131 0.000 0.873 363 D CB 2.139 42.782 40.800 -0.262 0.000 1.515 363 D HN 0.548 nan 8.370 nan 0.000 0.468 364 E N 1.473 121.733 120.200 0.100 0.000 2.038 364 E HA -0.155 4.201 4.350 0.011 0.000 0.195 364 E C 1.459 178.209 176.600 0.249 0.000 1.000 364 E CA 1.486 57.999 56.400 0.189 0.000 0.803 364 E CB -0.058 29.794 29.700 0.254 0.000 0.750 364 E HN 0.600 nan 8.360 nan 0.000 0.448 365 F N -0.722 119.246 119.950 0.030 0.000 2.706 365 F HA 0.404 4.938 4.527 0.010 0.000 0.308 365 F C 0.690 176.508 175.800 0.030 0.000 1.095 365 F CA -0.715 57.304 58.000 0.031 0.000 1.244 365 F CB 0.528 39.548 39.000 0.034 0.000 1.063 365 F HN -0.330 nan 8.300 nan 0.000 0.582 366 R N 0.267 120.475 120.500 -0.486 0.000 2.892 366 R HA 0.665 5.011 4.340 0.011 0.000 0.265 366 R C -1.078 175.096 176.300 -0.210 0.000 1.025 366 R CA -0.837 55.013 56.100 -0.417 0.000 0.982 366 R CB 1.965 31.881 30.300 -0.641 0.000 1.185 366 R HN 0.064 nan 8.270 nan 0.000 0.484 367 T N -0.195 114.272 114.554 -0.146 0.000 2.993 367 T HA 0.548 4.905 4.350 0.011 0.000 0.312 367 T C -1.030 173.617 174.700 -0.088 0.000 1.115 367 T CA -0.487 61.554 62.100 -0.098 0.000 1.027 367 T CB 1.377 70.215 68.868 -0.049 0.000 1.116 367 T HN 0.696 nan 8.240 nan 0.000 0.464 368 A N 2.645 125.401 122.820 -0.106 0.000 2.466 368 A HA 0.749 5.075 4.320 0.011 0.000 0.238 368 A C 0.591 178.176 177.584 0.001 0.000 1.074 368 A CA 0.321 52.315 52.037 -0.072 0.000 0.774 368 A CB -0.339 18.517 19.000 -0.239 0.000 1.015 368 A HN 1.665 nan 8.150 nan 0.000 0.498 369 A N 0.577 123.485 122.820 0.147 0.000 2.610 369 A HA 0.648 4.975 4.320 0.011 0.000 0.291 369 A C -1.310 176.384 177.584 0.182 0.000 1.086 369 A CA -0.382 51.743 52.037 0.146 0.000 0.677 369 A CB 1.146 20.169 19.000 0.039 0.000 1.278 369 A HN 1.471 nan 8.150 nan 0.000 0.414 370 V N 1.335 121.317 119.914 0.114 0.000 2.447 370 V HA 0.539 4.665 4.120 0.011 0.000 0.292 370 V C -0.544 175.492 176.094 -0.097 0.000 1.021 370 V CA -0.257 62.039 62.300 -0.005 0.000 0.850 370 V CB 1.140 33.016 31.823 0.087 0.000 1.005 370 V HN 0.900 nan 8.190 nan 0.000 0.426 371 E N 2.337 122.395 120.200 -0.237 0.000 2.288 371 E HA 0.852 5.209 4.350 0.011 0.000 0.268 371 E C -0.030 176.277 176.600 -0.489 0.000 0.885 371 E CA -0.612 55.637 56.400 -0.252 0.000 0.767 371 E CB 2.849 32.542 29.700 -0.011 0.000 1.220 371 E HN 0.875 nan 8.360 nan 0.000 0.427 372 G N 1.712 110.114 108.800 -0.663 0.000 2.550 372 G HA2 0.469 4.435 3.960 0.011 0.000 0.293 372 G HA3 0.469 4.435 3.960 0.011 0.000 0.293 372 G C -2.892 171.816 174.900 -0.320 0.000 1.402 372 G CA -0.803 43.797 45.100 -0.834 0.000 0.784 372 G HN 0.380 nan 8.290 nan 0.000 0.482 373 P HA 0.741 nan 4.420 nan 0.000 0.285 373 P C -1.573 175.597 177.300 -0.216 0.000 1.269 373 P CA -0.474 62.589 63.100 -0.062 0.000 0.844 373 P CB 1.670 33.504 31.700 0.224 0.000 1.094 374 F N -0.639 119.319 119.950 0.013 0.000 2.561 374 F HA 0.374 4.908 4.527 0.011 0.000 0.321 374 F C 0.144 175.976 175.800 0.054 0.000 1.065 374 F CA -0.971 57.056 58.000 0.044 0.000 0.934 374 F CB 2.171 41.230 39.000 0.098 0.000 1.215 374 F HN 0.008 nan 8.300 nan 0.000 0.471 375 V N 2.180 122.218 119.914 0.207 0.000 2.439 375 V HA 0.695 4.821 4.120 0.011 0.000 0.282 375 V C -0.793 175.368 176.094 0.111 0.000 1.039 375 V CA 0.196 62.573 62.300 0.129 0.000 0.913 375 V CB 1.343 33.211 31.823 0.076 0.000 0.983 375 V HN 0.813 nan 8.190 nan 0.000 0.460 376 T N 8.073 122.674 114.554 0.078 0.000 3.143 376 T HA 0.448 4.805 4.350 0.011 0.000 0.312 376 T C -0.589 174.128 174.700 0.029 0.000 0.986 376 T CA -0.371 61.749 62.100 0.032 0.000 1.024 376 T CB 0.959 69.835 68.868 0.014 0.000 1.030 376 T HN 0.571 nan 8.240 nan 0.000 0.448 377 L N 2.443 123.675 121.223 0.016 0.000 2.418 377 L HA 0.402 4.748 4.340 0.011 0.000 0.265 377 L C 0.258 177.135 176.870 0.012 0.000 1.143 377 L CA -0.570 54.280 54.840 0.016 0.000 0.809 377 L CB 0.277 42.342 42.059 0.010 0.000 1.124 377 L HN 0.680 nan 8.230 nan 0.000 0.456 378 D N 1.326 121.735 120.400 0.015 0.000 2.751 378 D HA -0.225 4.422 4.640 0.011 0.000 0.233 378 D C 1.111 177.421 176.300 0.018 0.000 1.149 378 D CA 0.808 54.816 54.000 0.013 0.000 0.682 378 D CB -0.665 40.138 40.800 0.005 0.000 1.068 378 D HN 0.604 nan 8.370 nan 0.000 0.429 379 M N -0.453 119.162 119.600 0.026 0.000 2.279 379 M HA -0.162 4.324 4.480 0.011 0.000 0.264 379 M C 1.887 178.210 176.300 0.038 0.000 1.062 379 M CA 1.248 56.567 55.300 0.032 0.000 1.099 379 M CB -0.034 32.590 32.600 0.040 0.000 1.394 379 M HN -0.036 nan 8.290 nan 0.000 0.426 380 E N 0.550 120.770 120.200 0.034 0.000 2.204 380 E HA -0.155 4.202 4.350 0.011 0.000 0.195 380 E C 1.188 177.806 176.600 0.030 0.000 0.990 380 E CA 0.978 57.398 56.400 0.034 0.000 0.821 380 E CB -0.432 29.284 29.700 0.026 0.000 0.750 380 E HN 0.540 nan 8.360 nan 0.000 0.477 381 D N -0.248 120.166 120.400 0.023 0.000 2.371 381 D HA -0.054 4.592 4.640 0.011 0.000 0.221 381 D C 1.369 177.688 176.300 0.031 0.000 0.986 381 D CA 0.271 54.281 54.000 0.018 0.000 0.899 381 D CB -0.133 40.671 40.800 0.006 0.000 0.902 381 D HN 0.186 nan 8.370 nan 0.000 0.530 382 c N 0.714 119.341 118.600 0.045 0.000 2.514 382 c HA 0.187 4.763 4.570 0.011 0.000 0.271 382 c C 1.664 175.816 174.090 0.103 0.000 1.399 382 c CA -0.399 55.969 56.329 0.066 0.000 1.765 382 c CB -0.846 41.711 42.510 0.077 0.000 1.893 382 c HN 0.214 nan 8.230 nan 0.000 0.531 383 G N -0.591 108.268 108.800 0.097 0.000 2.380 383 G HA2 0.361 4.327 3.960 0.011 0.000 0.262 383 G HA3 0.361 4.327 3.960 0.011 0.000 0.262 383 G C -0.858 174.136 174.900 0.157 0.000 1.243 383 G CA 0.077 45.255 45.100 0.129 0.000 0.865 383 G HN 0.428 nan 8.290 nan 0.000 0.513 384 Y N 3.002 123.357 120.300 0.091 0.000 2.299 384 Y HA 0.375 4.931 4.550 0.011 0.000 0.326 384 Y C 0.321 176.273 175.900 0.087 0.000 1.164 384 Y CA -0.623 57.540 58.100 0.104 0.000 1.234 384 Y CB 0.827 39.390 38.460 0.171 0.000 1.219 384 Y HN 0.504 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.271 118.700 -0.714 0.000 1.763 385 N HA 0.000 4.746 4.740 0.011 0.000 0.220 385 N CA 0.000 52.747 53.050 -0.505 0.000 0.885 385 N CB 0.000 38.328 38.487 -0.265 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667