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 3k5f_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 VXXXXRTAAV 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 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.443 56.400 0.071 0.000 0.976 1 E CB 0.000 29.750 29.700 0.083 0.000 0.812 2 M N 1.054 120.698 119.600 0.073 0.000 2.465 2 M HA 0.160 4.648 4.480 0.014 0.000 0.249 2 M C 0.506 176.834 176.300 0.047 0.000 1.130 2 M CA 0.265 55.612 55.300 0.078 0.000 1.067 2 M CB 1.009 33.663 32.600 0.089 0.000 1.394 2 M HN -0.185 nan 8.290 nan 0.000 0.483 3 V N 2.589 122.519 119.914 0.028 0.000 2.673 3 V HA -0.105 4.023 4.120 0.014 0.000 0.303 3 V C 0.349 176.433 176.094 -0.018 0.000 1.046 3 V CA 0.643 62.947 62.300 0.007 0.000 1.126 3 V CB 0.202 32.023 31.823 -0.004 0.000 0.934 3 V HN 0.531 nan 8.190 nan 0.000 0.487 4 D N 2.704 123.093 120.400 -0.018 0.000 2.911 4 D HA -0.177 4.471 4.640 0.014 0.000 0.227 4 D C 0.965 177.227 176.300 -0.064 0.000 1.164 4 D CA 1.264 55.241 54.000 -0.038 0.000 0.782 4 D CB -0.955 39.815 40.800 -0.050 0.000 1.094 4 D HN 0.940 nan 8.370 nan 0.000 0.425 5 N N 0.078 118.756 118.700 -0.037 0.000 2.449 5 N HA -0.031 4.717 4.740 0.014 0.000 0.191 5 N C 0.390 175.891 175.510 -0.016 0.000 1.161 5 N CA 0.309 53.339 53.050 -0.033 0.000 0.863 5 N CB 0.110 38.628 38.487 0.053 0.000 0.980 5 N HN 0.368 nan 8.380 nan 0.000 0.458 6 L N 0.055 121.259 121.223 -0.033 0.000 2.319 6 L HA 0.640 4.988 4.340 0.014 0.000 0.267 6 L C 0.282 177.073 176.870 -0.133 0.000 1.011 6 L CA -1.141 53.662 54.840 -0.061 0.000 0.818 6 L CB 1.925 43.994 42.059 0.016 0.000 1.316 6 L HN 0.195 nan 8.230 nan 0.000 0.432 7 R N 0.369 120.648 120.500 -0.368 0.000 2.764 7 R HA 0.873 5.221 4.340 0.014 0.000 0.276 7 R C -0.904 174.896 176.300 -0.834 0.000 1.021 7 R CA -0.535 55.295 56.100 -0.450 0.000 0.870 7 R CB 1.578 31.684 30.300 -0.323 0.000 1.293 7 R HN 0.773 nan 8.270 nan 0.000 0.469 8 G N 0.277 108.776 108.800 -0.502 0.000 2.345 8 G HA2 0.208 4.176 3.960 0.014 0.000 0.285 8 G HA3 0.208 4.176 3.960 0.014 0.000 0.285 8 G C -1.907 172.906 174.900 -0.144 0.000 1.297 8 G CA -1.036 43.910 45.100 -0.256 0.000 0.875 8 G HN 0.459 nan 8.290 nan 0.000 0.506 9 K N 0.252 120.615 120.400 -0.062 0.000 2.207 9 K HA 0.630 4.958 4.320 0.014 0.000 0.255 9 K C 0.154 176.687 176.600 -0.112 0.000 0.941 9 K CA -0.506 55.740 56.287 -0.068 0.000 0.825 9 K CB 1.992 34.486 32.500 -0.010 0.000 1.119 9 K HN 0.542 nan 8.250 nan 0.000 0.430 10 S N 0.962 116.600 115.700 -0.102 0.000 2.626 10 S HA 0.078 4.556 4.470 0.014 0.000 0.303 10 S C 1.204 175.780 174.600 -0.039 0.000 1.256 10 S CA 1.563 59.716 58.200 -0.078 0.000 1.069 10 S CB -0.469 62.707 63.200 -0.041 0.000 0.807 10 S HN 0.880 nan 8.310 nan 0.000 0.500 11 G N 4.047 112.833 108.800 -0.022 0.000 2.184 11 G HA2 -0.255 3.713 3.960 0.014 0.000 0.264 11 G HA3 -0.255 3.713 3.960 0.014 0.000 0.264 11 G C 0.339 175.257 174.900 0.030 0.000 0.975 11 G CA 0.686 45.794 45.100 0.013 0.000 0.642 11 G HN 0.735 nan 8.290 nan 0.000 0.536 12 Q N -0.389 119.428 119.800 0.028 0.000 2.135 12 Q HA 0.480 4.828 4.340 0.014 0.000 0.222 12 Q C 1.056 177.165 176.000 0.182 0.000 0.808 12 Q CA 0.276 56.156 55.803 0.127 0.000 1.049 12 Q CB 1.279 30.099 28.738 0.136 0.000 1.168 12 Q HN 1.669 nan 8.270 nan 0.000 0.483 13 G N 0.642 109.461 108.800 0.032 0.000 2.781 13 G HA2 -0.265 3.703 3.960 0.014 0.000 0.683 13 G HA3 -0.265 3.703 3.960 0.014 0.000 0.683 13 G C -1.257 173.570 174.900 -0.121 0.000 1.390 13 G CA -0.907 44.195 45.100 0.003 0.000 0.850 13 G HN 0.157 nan 8.290 nan 0.000 0.557 14 Y N 0.058 120.297 120.300 -0.101 0.000 2.377 14 Y HA 0.684 5.242 4.550 0.013 0.000 0.339 14 Y C 0.624 176.436 175.900 -0.146 0.000 1.011 14 Y CA -0.406 57.602 58.100 -0.154 0.000 1.093 14 Y CB 1.796 40.173 38.460 -0.139 0.000 1.201 14 Y HN 0.815 nan 8.280 nan 0.000 0.455 15 Y N 0.132 120.449 120.300 0.028 0.000 2.570 15 Y HA 0.845 5.403 4.550 0.013 0.000 0.345 15 Y C -1.551 174.360 175.900 0.018 0.000 1.014 15 Y CA -1.817 56.267 58.100 -0.027 0.000 1.063 15 Y CB 0.883 39.347 38.460 0.007 0.000 1.272 15 Y HN 0.451 nan 8.280 nan 0.000 0.477 16 V N 1.474 121.516 119.914 0.213 0.000 2.960 16 V HA 0.444 4.572 4.120 0.014 0.000 0.315 16 V C -0.835 175.372 176.094 0.189 0.000 1.087 16 V CA -0.908 61.480 62.300 0.147 0.000 0.982 16 V CB 1.874 33.714 31.823 0.028 0.000 1.039 16 V HN 0.997 nan 8.190 nan 0.000 0.437 17 E N 4.631 124.938 120.200 0.178 0.000 2.283 17 E HA 0.564 4.922 4.350 0.014 0.000 0.278 17 E C -0.861 175.771 176.600 0.053 0.000 1.027 17 E CA -0.347 56.137 56.400 0.139 0.000 0.843 17 E CB 1.108 30.914 29.700 0.176 0.000 1.062 17 E HN 0.693 nan 8.360 nan 0.000 0.401 18 M N 1.647 121.263 119.600 0.027 0.000 2.716 18 M HA 0.377 4.865 4.480 0.014 0.000 0.278 18 M C -0.877 175.425 176.300 0.004 0.000 1.281 18 M CA -0.931 54.362 55.300 -0.012 0.000 0.814 18 M CB 2.551 35.121 32.600 -0.050 0.000 1.719 18 M HN 0.625 nan 8.290 nan 0.000 0.457 19 T N -0.458 114.099 114.554 0.004 0.000 2.912 19 T HA 0.827 5.185 4.350 0.014 0.000 0.299 19 T C -0.956 173.757 174.700 0.021 0.000 1.052 19 T CA -0.782 61.324 62.100 0.010 0.000 0.996 19 T CB 1.638 70.511 68.868 0.008 0.000 1.070 19 T HN 0.782 nan 8.240 nan 0.000 0.465 20 V N -1.230 118.685 119.914 0.001 0.000 2.925 20 V HA 1.004 5.132 4.120 0.014 0.000 0.311 20 V C 0.489 176.621 176.094 0.064 0.000 1.104 20 V CA 0.044 62.337 62.300 -0.013 0.000 0.954 20 V CB 0.773 32.451 31.823 -0.242 0.000 1.022 20 V HN 2.202 nan 8.190 nan 0.000 0.427 21 G N 2.586 111.461 108.800 0.124 0.000 2.829 21 G HA2 0.124 4.092 3.960 0.014 0.000 0.628 21 G HA3 0.124 4.092 3.960 0.014 0.000 0.628 21 G C -0.359 174.611 174.900 0.117 0.000 1.412 21 G CA -0.230 44.978 45.100 0.180 0.000 0.864 21 G HN 1.911 nan 8.290 nan 0.000 0.544 22 S N 2.356 118.121 115.700 0.109 0.000 2.707 22 S HA 0.696 5.175 4.470 0.014 0.000 0.303 22 S C -2.136 172.501 174.600 0.061 0.000 1.132 22 S CA -0.567 57.677 58.200 0.072 0.000 1.046 22 S CB 2.740 65.978 63.200 0.064 0.000 1.004 22 S HN 0.829 nan 8.310 nan 0.000 0.483 23 P HA 0.267 nan 4.420 nan 0.000 0.272 23 P C -2.911 174.416 177.300 0.045 0.000 1.230 23 P CA -1.559 61.563 63.100 0.037 0.000 0.788 23 P CB -0.754 30.959 31.700 0.022 0.000 0.949 24 P HA 0.087 nan 4.420 nan 0.000 0.263 24 P C -0.447 176.872 177.300 0.032 0.000 1.195 24 P CA 0.731 63.853 63.100 0.035 0.000 0.762 24 P CB 0.110 31.822 31.700 0.020 0.000 0.799 25 Q N 1.796 121.621 119.800 0.042 0.000 2.347 25 Q HA 0.277 4.625 4.340 0.014 0.000 0.262 25 Q C -0.267 175.743 176.000 0.017 0.000 0.980 25 Q CA -0.420 55.404 55.803 0.036 0.000 0.867 25 Q CB 1.053 29.840 28.738 0.082 0.000 1.242 25 Q HN 0.359 nan 8.270 nan 0.000 0.453 26 T N 3.818 118.377 114.554 0.008 0.000 2.851 26 T HA 0.485 4.843 4.350 0.014 0.000 0.298 26 T C -0.207 174.496 174.700 0.006 0.000 0.977 26 T CA -0.014 62.090 62.100 0.008 0.000 1.126 26 T CB 0.255 69.128 68.868 0.009 0.000 0.916 26 T HN 0.356 nan 8.240 nan 0.000 0.529 27 L N 3.000 124.230 121.223 0.013 0.000 2.518 27 L HA 0.447 4.795 4.340 0.014 0.000 0.257 27 L C -0.683 176.202 176.870 0.026 0.000 0.980 27 L CA -1.255 53.590 54.840 0.009 0.000 0.837 27 L CB 2.141 44.205 42.059 0.008 0.000 1.410 27 L HN 0.431 nan 8.230 nan 0.000 0.410 28 N N 2.790 121.486 118.700 -0.006 0.000 2.422 28 N HA 0.495 5.243 4.740 0.014 0.000 0.266 28 N C -1.049 174.502 175.510 0.069 0.000 1.007 28 N CA -0.354 52.691 53.050 -0.009 0.000 0.941 28 N CB 1.836 40.114 38.487 -0.348 0.000 1.115 28 N HN 0.312 nan 8.380 nan 0.000 0.492 29 I N 2.648 123.289 120.570 0.118 0.000 2.389 29 I HA 0.267 4.445 4.170 0.014 0.000 0.288 29 I C 0.461 176.579 176.117 0.002 0.000 0.999 29 I CA -0.793 60.556 61.300 0.082 0.000 1.129 29 I CB 1.380 39.425 38.000 0.075 0.000 1.288 29 I HN 0.307 nan 8.210 nan 0.000 0.444 30 L N 7.064 128.158 121.223 -0.215 0.000 2.499 30 L HA 0.146 4.494 4.340 0.014 0.000 0.273 30 L C -0.195 176.531 176.870 -0.240 0.000 1.195 30 L CA 0.031 54.632 54.840 -0.399 0.000 0.882 30 L CB 0.801 42.231 42.059 -1.048 0.000 1.133 30 L HN 0.324 nan 8.230 nan 0.000 0.483 31 V N 4.885 124.695 119.914 -0.174 0.000 2.389 31 V HA 0.143 4.271 4.120 0.014 0.000 0.264 31 V C -0.318 175.673 176.094 -0.172 0.000 1.049 31 V CA -0.118 62.075 62.300 -0.178 0.000 0.932 31 V CB 0.950 32.676 31.823 -0.161 0.000 1.011 31 V HN 0.708 nan 8.190 nan 0.000 0.475 32 D N 3.224 123.526 120.400 -0.165 0.000 2.454 32 D HA 0.247 4.895 4.640 0.014 0.000 0.247 32 D C 1.145 177.405 176.300 -0.067 0.000 1.129 32 D CA -0.220 53.711 54.000 -0.114 0.000 0.877 32 D CB 1.632 42.366 40.800 -0.109 0.000 1.082 32 D HN 0.579 nan 8.370 nan 0.000 0.537 33 T N -0.188 114.334 114.554 -0.053 0.000 3.160 33 T HA 0.123 4.481 4.350 0.014 0.000 0.257 33 T C 1.590 176.420 174.700 0.216 0.000 1.147 33 T CA 0.273 62.405 62.100 0.054 0.000 1.064 33 T CB 0.214 69.015 68.868 -0.111 0.000 0.949 33 T HN 0.294 nan 8.240 nan 0.000 0.526 34 G N 0.927 109.812 108.800 0.140 0.000 3.042 34 G HA2 0.392 4.361 3.960 0.014 0.000 0.212 34 G HA3 0.392 4.361 3.960 0.014 0.000 0.212 34 G C 0.434 175.450 174.900 0.192 0.000 1.166 34 G CA 0.176 45.402 45.100 0.210 0.000 0.767 34 G HN 0.763 nan 8.290 nan 0.000 0.546 35 S N -1.948 113.819 115.700 0.111 0.000 2.720 35 S HA 0.659 5.137 4.470 0.014 0.000 0.287 35 S C 0.008 174.639 174.600 0.051 0.000 1.168 35 S CA -0.241 58.020 58.200 0.101 0.000 0.832 35 S CB 1.874 65.244 63.200 0.283 0.000 1.166 35 S HN -0.082 nan 8.310 nan 0.000 0.493 36 S N 0.091 115.826 115.700 0.059 0.000 2.847 36 S HA 0.378 4.856 4.470 0.014 0.000 0.254 36 S C -0.555 174.130 174.600 0.141 0.000 1.039 36 S CA -0.445 57.794 58.200 0.065 0.000 1.113 36 S CB -0.352 62.858 63.200 0.017 0.000 1.092 36 S HN 0.683 nan 8.310 nan 0.000 0.620 37 N N 1.295 120.117 118.700 0.204 0.000 2.430 37 N HA 0.462 5.210 4.740 0.014 0.000 0.292 37 N C -1.323 174.402 175.510 0.357 0.000 1.051 37 N CA -0.424 52.796 53.050 0.284 0.000 0.917 37 N CB 1.066 39.758 38.487 0.342 0.000 1.164 37 N HN 0.287 nan 8.380 nan 0.000 0.484 38 F N 2.103 122.135 119.950 0.137 0.000 2.391 38 F HA 0.685 5.220 4.527 0.013 0.000 0.359 38 F C -0.475 175.333 175.800 0.014 0.000 1.122 38 F CA -0.666 57.368 58.000 0.056 0.000 1.120 38 F CB 0.381 39.414 39.000 0.056 0.000 1.142 38 F HN 0.458 nan 8.300 nan 0.000 0.483 39 A N 5.728 128.433 122.820 -0.191 0.000 2.515 39 A HA 0.767 5.095 4.320 0.014 0.000 0.298 39 A C -1.484 175.840 177.584 -0.433 0.000 1.059 39 A CA -0.536 51.199 52.037 -0.503 0.000 0.698 39 A CB 1.808 20.280 19.000 -0.881 0.000 1.289 39 A HN 0.997 nan 8.150 nan 0.000 0.404 40 V N -0.725 118.951 119.914 -0.397 0.000 2.971 40 V HA 0.910 5.038 4.120 0.014 0.000 0.309 40 V C 0.339 176.440 176.094 0.011 0.000 1.130 40 V CA -0.236 61.981 62.300 -0.139 0.000 0.964 40 V CB 1.234 32.920 31.823 -0.229 0.000 1.029 40 V HN 1.802 nan 8.190 nan 0.000 0.427 41 G N 1.729 110.643 108.800 0.190 0.000 2.305 41 G HA2 0.513 4.481 3.960 0.014 0.000 0.243 41 G HA3 0.513 4.481 3.960 0.014 0.000 0.243 41 G C 0.545 175.516 174.900 0.118 0.000 1.288 41 G CA 0.189 45.381 45.100 0.154 0.000 0.901 41 G HN 2.005 nan 8.290 nan 0.000 0.516 42 A N 1.361 124.195 122.820 0.022 0.000 2.609 42 A HA 0.783 5.111 4.320 0.014 0.000 0.286 42 A C 0.670 178.063 177.584 -0.319 0.000 1.138 42 A CA 0.736 52.774 52.037 0.002 0.000 0.960 42 A CB 0.132 19.127 19.000 -0.008 0.000 1.208 42 A HN 1.911 nan 8.150 nan 0.000 0.541 43 A N -0.065 122.398 122.820 -0.594 0.000 2.604 43 A HA 0.737 5.065 4.320 0.014 0.000 0.295 43 A C -3.287 173.802 177.584 -0.825 0.000 1.067 43 A CA -1.360 50.189 52.037 -0.813 0.000 0.683 43 A CB 0.460 19.268 19.000 -0.321 0.000 1.281 43 A HN 0.019 nan 8.150 nan 0.000 0.407 44 P HA 0.212 nan 4.420 nan 0.000 0.266 44 P C -0.745 176.497 177.300 -0.096 0.000 1.186 44 P CA 0.762 63.708 63.100 -0.255 0.000 0.767 44 P CB 0.155 31.783 31.700 -0.119 0.000 0.820 45 H N 2.271 121.255 119.070 -0.144 0.000 3.123 45 H HA 0.145 4.709 4.556 0.013 0.000 0.346 45 H C -2.209 173.026 175.328 -0.155 0.000 1.138 45 H CA -1.492 54.461 56.048 -0.158 0.000 1.273 45 H CB 1.801 31.453 29.762 -0.183 0.000 1.926 45 H HN 0.156 nan 8.280 nan 0.000 0.524 46 P HA -0.112 nan 4.420 nan 0.000 0.218 46 P C 0.702 178.070 177.300 0.112 0.000 1.147 46 P CA 1.593 64.525 63.100 -0.281 0.000 0.827 46 P CB -0.025 31.289 31.700 -0.644 0.000 0.778 47 F N -2.920 117.144 119.950 0.190 0.000 2.682 47 F HA 0.214 4.749 4.527 0.013 0.000 0.308 47 F C 0.838 176.539 175.800 -0.164 0.000 1.093 47 F CA -0.711 57.307 58.000 0.029 0.000 1.244 47 F CB 0.425 39.438 39.000 0.020 0.000 1.052 47 F HN -0.262 nan 8.300 nan 0.000 0.573 48 L N 0.897 122.121 121.223 0.000 0.000 2.260 48 L HA 0.225 4.573 4.340 0.014 0.000 0.289 48 L C 1.035 177.924 176.870 0.032 0.000 1.057 48 L CA -0.184 54.540 54.840 -0.194 0.000 0.811 48 L CB 0.900 42.787 42.059 -0.286 0.000 1.184 48 L HN 0.257 nan 8.230 nan 0.000 0.429 49 H N 3.417 122.424 119.070 -0.106 0.000 2.395 49 H HA -0.002 4.562 4.556 0.014 0.000 0.299 49 H C 0.390 175.675 175.328 -0.073 0.000 1.070 49 H CA 0.506 56.508 56.048 -0.077 0.000 1.356 49 H CB 0.313 30.017 29.762 -0.097 0.000 1.401 49 H HN 0.546 nan 8.280 nan 0.000 0.524 50 R N -0.558 119.963 120.500 0.033 0.000 2.766 50 R HA 0.382 4.730 4.340 0.014 0.000 0.270 50 R C -1.898 174.395 176.300 -0.012 0.000 1.035 50 R CA -1.026 55.034 56.100 -0.067 0.000 0.911 50 R CB 1.554 31.799 30.300 -0.090 0.000 1.243 50 R HN 0.090 nan 8.270 nan 0.000 0.460 51 Y N -2.501 117.772 120.300 -0.044 0.000 2.689 51 Y HA 0.475 5.033 4.550 0.014 0.000 0.333 51 Y C -1.636 174.290 175.900 0.043 0.000 1.208 51 Y CA -1.759 56.322 58.100 -0.031 0.000 1.055 51 Y CB 0.526 38.949 38.460 -0.062 0.000 1.304 51 Y HN 0.607 nan 8.280 nan 0.000 0.455 52 Y N 2.766 123.156 120.300 0.151 0.000 2.496 52 Y HA 0.338 4.896 4.550 0.013 0.000 0.334 52 Y C -0.506 175.453 175.900 0.098 0.000 1.080 52 Y CA -0.558 57.569 58.100 0.044 0.000 1.355 52 Y CB 0.795 39.240 38.460 -0.024 0.000 1.193 52 Y HN 0.695 nan 8.280 nan 0.000 0.523 53 Q N 7.252 126.976 119.800 -0.127 0.000 2.506 53 Q HA 0.273 4.621 4.340 0.014 0.000 0.242 53 Q C 0.931 176.603 176.000 -0.545 0.000 1.060 53 Q CA -0.451 55.196 55.803 -0.261 0.000 0.826 53 Q CB 1.016 29.677 28.738 -0.129 0.000 1.169 53 Q HN 0.818 nan 8.270 nan 0.000 0.521 54 R N 1.125 121.079 120.500 -0.910 0.000 2.117 54 R HA -0.232 4.116 4.340 0.014 0.000 0.243 54 R C 2.193 178.190 176.300 -0.505 0.000 1.143 54 R CA 1.770 57.243 56.100 -1.046 0.000 0.968 54 R CB 0.030 29.463 30.300 -1.444 0.000 0.863 54 R HN 0.627 nan 8.270 nan 0.000 0.444 55 Q N 1.074 120.688 119.800 -0.310 0.000 2.181 55 Q HA -0.174 4.174 4.340 0.014 0.000 0.205 55 Q C 1.745 177.701 176.000 -0.072 0.000 0.980 55 Q CA 1.540 57.266 55.803 -0.129 0.000 0.862 55 Q CB -0.338 28.347 28.738 -0.088 0.000 0.905 55 Q HN 0.443 nan 8.270 nan 0.000 0.429 56 L N 1.205 122.373 121.223 -0.091 0.000 2.599 56 L HA 0.152 4.500 4.340 0.014 0.000 0.230 56 L C 1.111 177.983 176.870 0.004 0.000 1.141 56 L CA 0.001 54.819 54.840 -0.037 0.000 0.877 56 L CB 0.088 42.122 42.059 -0.042 0.000 1.009 56 L HN 0.032 nan 8.230 nan 0.000 0.447 57 S N -0.581 115.129 115.700 0.016 0.000 2.437 57 S HA 0.210 4.689 4.470 0.014 0.000 0.305 57 S C 1.125 175.802 174.600 0.128 0.000 1.109 57 S CA -0.445 57.813 58.200 0.097 0.000 1.099 57 S CB 1.428 64.735 63.200 0.178 0.000 1.004 57 S HN 0.282 nan 8.310 nan 0.000 0.475 58 S N 2.836 118.598 115.700 0.103 0.000 2.496 58 S HA -0.054 4.425 4.470 0.014 0.000 0.224 58 S C 1.367 176.027 174.600 0.101 0.000 0.996 58 S CA 0.869 59.124 58.200 0.091 0.000 0.927 58 S CB -0.627 62.608 63.200 0.059 0.000 0.774 58 S HN 0.836 nan 8.310 nan 0.000 0.524 59 T N -1.893 112.736 114.554 0.124 0.000 3.086 59 T HA 0.212 4.570 4.350 0.014 0.000 0.250 59 T C 0.263 175.052 174.700 0.148 0.000 1.074 59 T CA -0.525 61.641 62.100 0.110 0.000 0.988 59 T CB -0.700 68.227 68.868 0.099 0.000 0.988 59 T HN 0.441 nan 8.240 nan 0.000 0.530 60 Y N 3.253 123.601 120.300 0.079 0.000 2.511 60 Y HA 0.398 4.956 4.550 0.013 0.000 0.332 60 Y C 0.063 176.002 175.900 0.064 0.000 1.177 60 Y CA -1.155 57.002 58.100 0.094 0.000 1.422 60 Y CB 0.406 38.911 38.460 0.076 0.000 1.271 60 Y HN 0.044 nan 8.280 nan 0.000 0.550 61 R N 4.955 124.992 120.500 -0.771 0.000 2.502 61 R HA 0.165 4.513 4.340 0.014 0.000 0.298 61 R C -1.636 174.153 176.300 -0.852 0.000 1.018 61 R CA -0.995 54.696 56.100 -0.681 0.000 0.899 61 R CB 1.191 31.339 30.300 -0.252 0.000 1.181 61 R HN 0.685 nan 8.270 nan 0.000 0.444 62 D N 3.000 122.936 120.400 -0.773 0.000 2.348 62 D HA 0.062 4.711 4.640 0.014 0.000 0.253 62 D C 0.643 176.873 176.300 -0.117 0.000 1.161 62 D CA -0.150 53.667 54.000 -0.306 0.000 0.876 62 D CB 1.083 41.849 40.800 -0.057 0.000 1.160 62 D HN 0.477 nan 8.370 nan 0.000 0.459 63 L N 3.547 124.756 121.223 -0.024 0.000 2.591 63 L HA 0.203 4.551 4.340 0.014 0.000 0.228 63 L C 0.956 177.838 176.870 0.020 0.000 1.133 63 L CA -0.169 54.672 54.840 0.002 0.000 0.880 63 L CB -0.218 41.861 42.059 0.032 0.000 1.033 63 L HN 0.552 nan 8.230 nan 0.000 0.450 64 R N 1.183 121.703 120.500 0.032 0.000 3.322 64 R HA -0.196 4.152 4.340 0.014 0.000 0.253 64 R C -0.092 176.233 176.300 0.041 0.000 0.987 64 R CA 0.724 56.846 56.100 0.037 0.000 0.666 64 R CB -1.428 28.885 30.300 0.022 0.000 1.072 64 R HN 0.280 nan 8.270 nan 0.000 0.447 65 K N -0.333 120.100 120.400 0.055 0.000 2.550 65 K HA 0.386 4.714 4.320 0.014 0.000 0.252 65 K C -0.025 176.620 176.600 0.074 0.000 0.943 65 K CA -0.054 56.266 56.287 0.056 0.000 0.806 65 K CB 1.726 34.257 32.500 0.052 0.000 1.289 65 K HN 0.163 nan 8.250 nan 0.000 0.435 66 G N 1.256 110.098 108.800 0.070 0.000 2.562 66 G HA2 0.522 4.490 3.960 0.014 0.000 0.275 66 G HA3 0.522 4.490 3.960 0.014 0.000 0.275 66 G C -1.144 173.820 174.900 0.107 0.000 1.196 66 G CA -0.445 44.709 45.100 0.089 0.000 0.908 66 G HN 0.414 nan 8.290 nan 0.000 0.524 67 V N 0.027 120.029 119.914 0.147 0.000 2.969 67 V HA 0.677 4.805 4.120 0.014 0.000 0.304 67 V C -2.114 174.082 176.094 0.170 0.000 1.192 67 V CA -0.933 61.460 62.300 0.155 0.000 0.962 67 V CB 1.924 33.871 31.823 0.207 0.000 1.045 67 V HN 0.893 nan 8.190 nan 0.000 0.428 68 Y N 5.027 125.247 120.300 -0.132 0.000 2.442 68 Y HA 0.828 5.385 4.550 0.012 0.000 0.344 68 Y C -1.393 174.151 175.900 -0.593 0.000 0.976 68 Y CA -0.748 57.168 58.100 -0.306 0.000 1.040 68 Y CB 2.252 40.591 38.460 -0.202 0.000 1.228 68 Y HN 0.503 nan 8.280 nan 0.000 0.451 69 V N 8.615 127.479 119.914 -1.750 0.000 2.569 69 V HA 0.511 4.639 4.120 0.014 0.000 0.301 69 V C -2.657 172.300 176.094 -1.895 0.000 1.044 69 V CA -1.464 59.753 62.300 -1.805 0.000 0.874 69 V CB 2.309 32.889 31.823 -2.072 0.000 1.002 69 V HN 0.687 nan 8.190 nan 0.000 0.424 70 P HA 0.567 nan 4.420 nan 0.000 0.305 70 P C -1.803 175.098 177.300 -0.665 0.000 1.378 70 P CA -0.560 62.005 63.100 -0.891 0.000 0.926 70 P CB 1.776 33.175 31.700 -0.501 0.000 1.051 71 Y N -0.222 119.938 120.300 -0.234 0.000 2.631 71 Y HA 0.300 4.858 4.550 0.013 0.000 0.328 71 Y C 2.371 178.247 175.900 -0.041 0.000 1.118 71 Y CA -0.494 57.546 58.100 -0.099 0.000 1.206 71 Y CB -0.011 38.432 38.460 -0.028 0.000 1.337 71 Y HN 0.208 nan 8.280 nan 0.000 0.515 72 T N -0.231 114.430 114.554 0.179 0.000 2.721 72 T HA -0.234 4.124 4.350 0.014 0.000 0.268 72 T C 0.322 175.079 174.700 0.095 0.000 1.038 72 T CA 1.653 63.806 62.100 0.088 0.000 1.145 72 T CB -0.183 68.717 68.868 0.054 0.000 0.858 72 T HN 0.472 nan 8.240 nan 0.000 0.459 73 Q N -0.650 119.240 119.800 0.149 0.000 2.263 73 Q HA 0.478 4.826 4.340 0.014 0.000 0.266 73 Q C -0.649 175.494 176.000 0.238 0.000 1.002 73 Q CA -0.165 55.727 55.803 0.149 0.000 0.790 73 Q CB 1.649 30.457 28.738 0.118 0.000 1.272 73 Q HN 0.431 nan 8.270 nan 0.000 0.435 74 G N 2.733 111.660 108.800 0.212 0.000 2.662 74 G HA2 -0.059 3.909 3.960 0.014 0.000 0.686 74 G HA3 -0.059 3.909 3.960 0.014 0.000 0.686 74 G C -1.523 173.461 174.900 0.141 0.000 1.271 74 G CA -0.269 44.997 45.100 0.278 0.000 0.816 74 G HN 0.799 nan 8.290 nan 0.000 0.608 75 K N -0.801 119.617 120.400 0.030 0.000 2.642 75 K HA 0.751 5.079 4.320 0.014 0.000 0.290 75 K C -0.681 175.777 176.600 -0.235 0.000 1.006 75 K CA -0.944 55.138 56.287 -0.342 0.000 0.869 75 K CB 1.597 33.939 32.500 -0.263 0.000 1.499 75 K HN 1.731 nan 8.250 nan 0.000 0.403 76 W N 0.429 121.485 121.300 -0.407 0.000 3.005 76 W HA 0.555 5.224 4.660 0.015 0.000 0.343 76 W C -1.662 174.770 176.519 -0.145 0.000 1.243 76 W CA -0.747 56.445 57.345 -0.256 0.000 1.186 76 W CB 1.012 30.227 29.460 -0.408 0.000 1.453 76 W HN 0.924 nan 8.180 nan 0.000 0.575 77 E N 0.996 121.487 120.200 0.486 0.000 2.408 77 E HA 0.827 5.185 4.350 0.014 0.000 0.275 77 E C -0.622 176.222 176.600 0.408 0.000 0.935 77 E CA -0.838 55.817 56.400 0.425 0.000 0.775 77 E CB 2.488 32.359 29.700 0.285 0.000 1.277 77 E HN 0.857 nan 8.360 nan 0.000 0.455 78 G N 0.512 109.508 108.800 0.326 0.000 2.428 78 G HA2 0.347 4.315 3.960 0.014 0.000 0.305 78 G HA3 0.347 4.315 3.960 0.014 0.000 0.305 78 G C -1.692 173.305 174.900 0.161 0.000 1.260 78 G CA -0.698 44.520 45.100 0.197 0.000 0.853 78 G HN 0.520 nan 8.290 nan 0.000 0.480 79 E N -0.121 120.152 120.200 0.120 0.000 2.171 79 E HA 0.648 5.006 4.350 0.014 0.000 0.271 79 E C -0.336 176.347 176.600 0.138 0.000 0.916 79 E CA -0.590 55.883 56.400 0.120 0.000 0.774 79 E CB 1.313 31.076 29.700 0.106 0.000 1.128 79 E HN 0.448 nan 8.360 nan 0.000 0.403 80 L N 3.172 124.476 121.223 0.136 0.000 2.395 80 L HA 0.766 5.114 4.340 0.014 0.000 0.269 80 L C 0.763 177.723 176.870 0.149 0.000 1.133 80 L CA 0.042 54.965 54.840 0.137 0.000 0.812 80 L CB 1.168 43.297 42.059 0.116 0.000 1.125 80 L HN 0.742 nan 8.230 nan 0.000 0.452 81 G N 0.173 109.071 108.800 0.163 0.000 2.495 81 G HA2 0.529 4.497 3.960 0.014 0.000 0.294 81 G HA3 0.529 4.497 3.960 0.014 0.000 0.294 81 G C -1.270 173.718 174.900 0.146 0.000 1.397 81 G CA -0.176 45.012 45.100 0.146 0.000 0.790 81 G HN 0.580 nan 8.290 nan 0.000 0.486 82 T N -1.881 112.726 114.554 0.087 0.000 2.916 82 T HA 0.799 5.157 4.350 0.014 0.000 0.292 82 T C -1.324 173.474 174.700 0.164 0.000 1.055 82 T CA -0.619 61.552 62.100 0.117 0.000 1.009 82 T CB 2.887 71.791 68.868 0.060 0.000 1.118 82 T HN 0.696 nan 8.240 nan 0.000 0.497 83 D N -0.233 120.276 120.400 0.182 0.000 2.725 83 D HA 0.315 4.963 4.640 0.014 0.000 0.292 83 D C -1.123 175.271 176.300 0.156 0.000 1.288 83 D CA -0.667 53.453 54.000 0.200 0.000 0.784 83 D CB 1.595 42.573 40.800 0.297 0.000 1.308 83 D HN 0.684 nan 8.370 nan 0.000 0.429 84 L N 1.033 122.337 121.223 0.135 0.000 2.331 84 L HA 0.544 4.892 4.340 0.014 0.000 0.278 84 L C -0.175 176.768 176.870 0.122 0.000 1.106 84 L CA -0.624 54.281 54.840 0.108 0.000 0.824 84 L CB 1.177 43.284 42.059 0.080 0.000 1.142 84 L HN 0.094 nan 8.230 nan 0.000 0.443 85 V N 2.110 122.110 119.914 0.143 0.000 2.735 85 V HA 0.578 4.706 4.120 0.014 0.000 0.310 85 V C -0.255 175.916 176.094 0.128 0.000 1.061 85 V CA -0.431 61.967 62.300 0.163 0.000 0.913 85 V CB 2.154 34.155 31.823 0.298 0.000 1.005 85 V HN 0.834 nan 8.190 nan 0.000 0.428 86 S N 3.160 118.905 115.700 0.075 0.000 2.618 86 S HA 0.736 5.214 4.470 0.014 0.000 0.277 86 S C -0.916 173.691 174.600 0.011 0.000 1.138 86 S CA -0.545 57.683 58.200 0.047 0.000 0.844 86 S CB 1.931 65.144 63.200 0.021 0.000 1.127 86 S HN 0.562 nan 8.310 nan 0.000 0.474 87 I N 2.735 123.310 120.570 0.007 0.000 2.464 87 I HA 0.272 4.450 4.170 0.014 0.000 0.277 87 I C -2.064 174.032 176.117 -0.034 0.000 1.040 87 I CA -2.152 59.139 61.300 -0.014 0.000 1.153 87 I CB 1.698 39.702 38.000 0.005 0.000 1.274 87 I HN 0.383 nan 8.210 nan 0.000 0.469 88 P HA -0.214 nan 4.420 nan 0.000 0.217 88 P C 0.651 177.781 177.300 -0.284 0.000 1.162 88 P CA 1.645 64.610 63.100 -0.224 0.000 0.901 88 P CB 0.045 31.550 31.700 -0.326 0.000 0.793 89 H N -1.172 117.913 119.070 0.025 0.000 2.638 89 H HA 0.497 5.061 4.556 0.013 0.000 0.293 89 H C 1.052 176.397 175.328 0.028 0.000 1.316 89 H CA 0.235 56.299 56.048 0.027 0.000 1.099 89 H CB -0.373 29.405 29.762 0.028 0.000 1.515 89 H HN 0.149 nan 8.280 nan 0.000 0.505 90 G N 0.536 109.388 108.800 0.086 0.000 3.085 90 G HA2 0.324 4.292 3.960 0.014 0.000 0.264 90 G HA3 0.324 4.292 3.960 0.014 0.000 0.264 90 G C -2.685 172.250 174.900 0.058 0.000 1.206 90 G CA -1.267 43.880 45.100 0.077 0.000 0.809 90 G HN -0.055 nan 8.290 nan 0.000 0.592 91 P HA 0.136 nan 4.420 nan 0.000 0.265 91 P C -0.524 176.789 177.300 0.021 0.000 1.193 91 P CA -0.069 63.055 63.100 0.039 0.000 0.765 91 P CB 0.505 32.224 31.700 0.031 0.000 0.823 92 N N 3.141 121.850 118.700 0.016 0.000 3.050 92 N HA 0.209 4.957 4.740 0.014 0.000 0.289 92 N C -0.741 174.765 175.510 -0.007 0.000 1.209 92 N CA -0.149 52.903 53.050 0.004 0.000 1.154 92 N CB -0.701 37.791 38.487 0.008 0.000 1.444 92 N HN 0.144 nan 8.380 nan 0.000 0.529 93 V N -1.642 118.267 119.914 -0.010 0.000 3.206 93 V HA 0.745 4.874 4.120 0.014 0.000 0.305 93 V C -0.305 175.781 176.094 -0.015 0.000 1.257 93 V CA -0.829 61.456 62.300 -0.025 0.000 1.057 93 V CB 1.830 33.624 31.823 -0.049 0.000 1.075 93 V HN 0.127 nan 8.190 nan 0.000 0.443 94 T N 1.512 116.051 114.554 -0.024 0.000 2.921 94 T HA 0.785 5.143 4.350 0.014 0.000 0.297 94 T C -0.722 173.965 174.700 -0.023 0.000 1.013 94 T CA -0.219 61.878 62.100 -0.004 0.000 0.990 94 T CB 1.468 70.338 68.868 0.004 0.000 1.023 94 T HN 1.793 nan 8.240 nan 0.000 0.447 95 V N 1.020 120.929 119.914 -0.008 0.000 3.049 95 V HA 0.754 4.882 4.120 0.014 0.000 0.309 95 V C -0.687 175.413 176.094 0.011 0.000 1.148 95 V CA -1.504 60.771 62.300 -0.041 0.000 0.990 95 V CB 2.128 33.865 31.823 -0.143 0.000 1.039 95 V HN 0.856 nan 8.190 nan 0.000 0.430 96 R N 1.971 122.472 120.500 0.001 0.000 2.221 96 R HA 0.818 5.166 4.340 0.014 0.000 0.327 96 R C -0.267 176.061 176.300 0.046 0.000 1.033 96 R CA 0.443 56.569 56.100 0.044 0.000 0.887 96 R CB 0.992 31.310 30.300 0.030 0.000 1.057 96 R HN 1.329 nan 8.270 nan 0.000 0.455 97 A N 3.935 126.832 122.820 0.128 0.000 2.485 97 A HA 0.448 4.777 4.320 0.014 0.000 0.292 97 A C -1.113 176.605 177.584 0.224 0.000 1.147 97 A CA -1.078 51.060 52.037 0.168 0.000 0.750 97 A CB 1.334 20.503 19.000 0.281 0.000 1.331 97 A HN 0.773 nan 8.150 nan 0.000 0.419 98 N N 0.148 118.984 118.700 0.225 0.000 2.508 98 N HA 0.455 5.203 4.740 0.014 0.000 0.264 98 N C -0.919 174.748 175.510 0.262 0.000 1.216 98 N CA 0.567 53.742 53.050 0.207 0.000 0.943 98 N CB 0.704 39.297 38.487 0.176 0.000 1.113 98 N HN 0.510 nan 8.380 nan 0.000 0.447 99 I N 0.626 121.284 120.570 0.147 0.000 2.571 99 I HA 0.302 4.480 4.170 0.014 0.000 0.289 99 I C -0.505 175.606 176.117 -0.011 0.000 1.115 99 I CA -0.985 60.292 61.300 -0.037 0.000 1.045 99 I CB 1.984 39.910 38.000 -0.124 0.000 1.238 99 I HN 0.367 nan 8.210 nan 0.000 0.424 100 A N 4.846 127.600 122.820 -0.109 0.000 2.269 100 A HA 0.774 5.102 4.320 0.014 0.000 0.302 100 A C 0.228 177.714 177.584 -0.162 0.000 1.266 100 A CA -0.431 51.569 52.037 -0.062 0.000 0.894 100 A CB 0.621 19.600 19.000 -0.035 0.000 1.147 100 A HN 0.810 nan 8.150 nan 0.000 0.537 101 A N 4.150 126.961 122.820 -0.015 0.000 2.415 101 A HA 0.517 4.846 4.320 0.014 0.000 0.309 101 A C 0.144 177.701 177.584 -0.046 0.000 1.356 101 A CA -0.335 51.708 52.037 0.009 0.000 0.998 101 A CB -0.548 18.487 19.000 0.059 0.000 1.145 101 A HN 0.771 nan 8.150 nan 0.000 0.545 102 I N 3.541 124.031 120.570 -0.133 0.000 2.578 102 I HA -0.005 4.173 4.170 0.014 0.000 0.286 102 I C 1.574 177.705 176.117 0.024 0.000 1.126 102 I CA 0.387 61.631 61.300 -0.093 0.000 1.380 102 I CB 0.694 38.589 38.000 -0.174 0.000 1.408 102 I HN 0.823 nan 8.210 nan 0.000 0.532 103 T N 1.189 115.782 114.554 0.064 0.000 3.015 103 T HA 0.165 4.523 4.350 0.014 0.000 0.250 103 T C 0.406 175.161 174.700 0.092 0.000 1.057 103 T CA -0.097 62.029 62.100 0.044 0.000 1.066 103 T CB 0.345 69.234 68.868 0.035 0.000 0.959 103 T HN 0.624 nan 8.240 nan 0.000 0.488 104 E N 0.623 120.917 120.200 0.157 0.000 2.352 104 E HA 0.535 4.893 4.350 0.014 0.000 0.280 104 E C -1.463 175.287 176.600 0.250 0.000 0.930 104 E CA -0.627 55.887 56.400 0.190 0.000 0.765 104 E CB 1.927 31.712 29.700 0.142 0.000 1.219 104 E HN 0.312 nan 8.360 nan 0.000 0.434 105 S N 2.511 118.376 115.700 0.275 0.000 2.625 105 S HA 0.673 5.151 4.470 0.014 0.000 0.271 105 S C -1.606 173.152 174.600 0.264 0.000 1.161 105 S CA -0.984 57.376 58.200 0.267 0.000 0.820 105 S CB 1.855 65.202 63.200 0.244 0.000 1.137 105 S HN 0.446 nan 8.310 nan 0.000 0.470 106 D N 0.066 120.607 120.400 0.236 0.000 2.855 106 D HA 0.377 5.025 4.640 0.014 0.000 0.241 106 D C -0.881 175.564 176.300 0.241 0.000 1.277 106 D CA -0.423 53.708 54.000 0.218 0.000 0.918 106 D CB 1.108 42.003 40.800 0.158 0.000 1.462 106 D HN 0.740 nan 8.370 nan 0.000 0.559 107 K N 1.955 122.507 120.400 0.253 0.000 3.016 107 K HA -0.260 4.068 4.320 0.014 0.000 0.262 107 K C 0.206 176.992 176.600 0.310 0.000 1.043 107 K CA 0.669 57.109 56.287 0.255 0.000 0.761 107 K CB -1.200 31.418 32.500 0.198 0.000 1.230 107 K HN 0.403 nan 8.250 nan 0.000 0.485 108 F N 0.242 120.261 119.950 0.115 0.000 2.389 108 F HA 0.264 4.799 4.527 0.013 0.000 0.275 108 F C 0.628 176.446 175.800 0.030 0.000 1.009 108 F CA -0.141 57.892 58.000 0.054 0.000 1.187 108 F CB 0.160 39.111 39.000 -0.081 0.000 1.139 108 F HN -0.062 nan 8.300 nan 0.000 0.613 109 F N 2.525 122.396 119.950 -0.132 0.000 2.538 109 F HA 0.189 4.725 4.527 0.014 0.000 0.371 109 F C 0.199 175.891 175.800 -0.181 0.000 1.087 109 F CA -0.012 57.711 58.000 -0.462 0.000 1.250 109 F CB 0.061 38.809 39.000 -0.419 0.000 1.110 109 F HN -0.189 nan 8.300 nan 0.000 0.570 110 I N 2.964 123.341 120.570 -0.321 0.000 2.353 110 I HA 0.102 4.280 4.170 0.014 0.000 0.293 110 I C 0.060 175.870 176.117 -0.511 0.000 0.992 110 I CA -0.823 60.303 61.300 -0.290 0.000 1.268 110 I CB 1.140 38.987 38.000 -0.254 0.000 1.387 110 I HN 0.504 nan 8.210 nan 0.000 0.478 111 N N 4.836 122.976 118.700 -0.933 0.000 2.429 111 N HA 0.172 4.920 4.740 0.014 0.000 0.271 111 N C 0.681 175.890 175.510 -0.503 0.000 1.272 111 N CA 1.189 53.550 53.050 -1.148 0.000 0.921 111 N CB 0.261 37.822 38.487 -1.544 0.000 1.128 111 N HN 0.871 nan 8.380 nan 0.000 0.481 112 G N 2.167 110.768 108.800 -0.331 0.000 2.204 112 G HA2 -0.269 3.699 3.960 0.014 0.000 0.244 112 G HA3 -0.269 3.699 3.960 0.014 0.000 0.244 112 G C 0.810 175.583 174.900 -0.212 0.000 1.062 112 G CA 0.470 45.466 45.100 -0.174 0.000 0.798 112 G HN 0.811 nan 8.290 nan 0.000 0.496 113 S N -1.048 114.418 115.700 -0.390 0.000 2.470 113 S HA 0.121 4.599 4.470 0.014 0.000 0.222 113 S C 1.325 175.752 174.600 -0.289 0.000 1.024 113 S CA 1.259 59.234 58.200 -0.375 0.000 0.931 113 S CB -0.130 62.559 63.200 -0.851 0.000 0.791 113 S HN 1.458 nan 8.310 nan 0.000 0.513 114 N N -0.072 118.337 118.700 -0.484 0.000 2.994 114 N HA -0.116 4.632 4.740 0.014 0.000 0.221 114 N C -0.512 174.644 175.510 -0.590 0.000 0.900 114 N CA 0.883 53.669 53.050 -0.439 0.000 1.008 114 N CB -1.259 37.127 38.487 -0.169 0.000 1.053 114 N HN 0.829 nan 8.380 nan 0.000 0.580 115 W N 0.662 121.636 121.300 -0.542 0.000 2.570 115 W HA 0.640 5.307 4.660 0.012 0.000 0.337 115 W C -0.173 176.190 176.519 -0.260 0.000 1.067 115 W CA -0.453 56.614 57.345 -0.463 0.000 1.229 115 W CB 0.546 29.812 29.460 -0.323 0.000 1.355 115 W HN -0.068 nan 8.180 nan 0.000 0.555 116 E N 1.545 121.838 120.200 0.155 0.000 2.660 116 E HA 0.354 4.712 4.350 0.014 0.000 0.216 116 E C 0.548 177.380 176.600 0.387 0.000 0.986 116 E CA -0.042 56.411 56.400 0.089 0.000 1.037 116 E CB 1.316 30.968 29.700 -0.080 0.000 1.041 116 E HN 0.641 nan 8.360 nan 0.000 0.480 117 G N 0.052 109.158 108.800 0.510 0.000 2.663 117 G HA2 0.673 4.641 3.960 0.014 0.000 0.299 117 G HA3 0.673 4.641 3.960 0.014 0.000 0.299 117 G C -1.726 173.312 174.900 0.231 0.000 1.372 117 G CA -0.680 44.633 45.100 0.356 0.000 0.781 117 G HN 0.075 nan 8.290 nan 0.000 0.491 118 I N -0.615 120.058 120.570 0.172 0.000 2.722 118 I HA 0.654 4.832 4.170 0.014 0.000 0.295 118 I C -1.824 174.404 176.117 0.186 0.000 1.161 118 I CA -1.161 60.189 61.300 0.083 0.000 1.032 118 I CB 2.258 40.377 38.000 0.199 0.000 1.244 118 I HN 0.484 nan 8.210 nan 0.000 0.421 119 L N 7.492 128.744 121.223 0.047 0.000 2.324 119 L HA 0.666 5.014 4.340 0.014 0.000 0.274 119 L C -0.066 176.788 176.870 -0.026 0.000 1.012 119 L CA -0.048 54.788 54.840 -0.006 0.000 0.859 119 L CB 1.087 42.988 42.059 -0.263 0.000 1.224 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 5.183 114.034 108.800 0.085 0.000 2.360 120 G HA2 0.358 4.327 3.960 0.014 0.000 0.279 120 G HA3 0.358 4.327 3.960 0.014 0.000 0.279 120 G C 0.450 175.360 174.900 0.017 0.000 1.189 120 G CA -0.377 44.766 45.100 0.072 0.000 0.941 120 G HN 0.737 nan 8.290 nan 0.000 0.445 121 L N 1.980 123.178 121.223 -0.042 0.000 2.607 121 L HA 0.250 4.598 4.340 0.014 0.000 0.228 121 L C 1.857 178.741 176.870 0.022 0.000 1.123 121 L CA -0.172 54.618 54.840 -0.082 0.000 0.890 121 L CB -0.100 41.754 42.059 -0.341 0.000 1.103 121 L HN 0.587 nan 8.230 nan 0.000 0.468 122 A N -0.815 121.984 122.820 -0.036 0.000 2.275 122 A HA 0.400 4.728 4.320 0.014 0.000 0.282 122 A C -0.622 176.758 177.584 -0.340 0.000 1.275 122 A CA -0.185 51.661 52.037 -0.319 0.000 0.842 122 A CB 0.027 18.894 19.000 -0.222 0.000 1.280 122 A HN 0.101 nan 8.150 nan 0.000 0.508 123 Y N -1.502 118.695 120.300 -0.172 0.000 2.300 123 Y HA 0.399 4.957 4.550 0.013 0.000 0.328 123 Y C 1.683 177.577 175.900 -0.011 0.000 1.270 123 Y CA 0.273 58.345 58.100 -0.047 0.000 1.352 123 Y CB 0.696 39.138 38.460 -0.030 0.000 1.286 123 Y HN 0.670 nan 8.280 nan 0.000 0.536 124 A N 0.840 123.780 122.820 0.200 0.000 1.986 124 A HA -0.260 4.068 4.320 0.014 0.000 0.220 124 A C 1.986 179.630 177.584 0.100 0.000 1.171 124 A CA 2.020 54.132 52.037 0.124 0.000 0.640 124 A CB -0.788 18.282 19.000 0.116 0.000 0.811 124 A HN 0.985 nan 8.150 nan 0.000 0.451 125 E N -0.275 120.001 120.200 0.126 0.000 2.147 125 E HA -0.215 4.144 4.350 0.014 0.000 0.199 125 E C 1.493 178.146 176.600 0.089 0.000 1.005 125 E CA 1.706 58.170 56.400 0.107 0.000 0.810 125 E CB -0.260 29.530 29.700 0.149 0.000 0.736 125 E HN 0.881 nan 8.360 nan 0.000 0.460 126 I N -2.956 117.637 120.570 0.040 0.000 3.914 126 I HA 0.394 4.573 4.170 0.014 0.000 0.333 126 I C 0.395 176.478 176.117 -0.057 0.000 1.449 126 I CA -0.633 60.635 61.300 -0.053 0.000 1.135 126 I CB 0.412 38.227 38.000 -0.310 0.000 1.073 126 I HN -0.126 nan 8.210 nan 0.000 0.401 127 A N 1.801 124.620 122.820 -0.002 0.000 2.351 127 A HA 0.629 4.957 4.320 0.014 0.000 0.257 127 A C 0.075 177.659 177.584 -0.001 0.000 1.087 127 A CA -0.338 51.708 52.037 0.014 0.000 0.798 127 A CB 0.463 19.497 19.000 0.057 0.000 1.033 127 A HN 0.350 nan 8.150 nan 0.000 0.488 128 R N 1.511 122.002 120.500 -0.014 0.000 2.604 128 R HA 0.401 4.749 4.340 0.014 0.000 0.287 128 R C -2.072 174.244 176.300 0.026 0.000 0.970 128 R CA -2.440 53.642 56.100 -0.031 0.000 0.946 128 R CB 0.965 31.184 30.300 -0.135 0.000 1.127 128 R HN 0.549 nan 8.270 nan 0.000 0.473 129 P HA -0.075 nan 4.420 nan 0.000 0.225 129 P C -0.581 176.731 177.300 0.020 0.000 1.156 129 P CA 1.027 64.140 63.100 0.022 0.000 0.787 129 P CB 0.490 32.212 31.700 0.036 0.000 0.802 130 D N -1.937 118.480 120.400 0.028 0.000 2.692 130 D HA 0.055 4.703 4.640 0.014 0.000 0.303 130 D C -0.068 176.254 176.300 0.037 0.000 1.278 130 D CA -0.623 53.394 54.000 0.028 0.000 0.852 130 D CB -0.436 40.379 40.800 0.026 0.000 1.375 130 D HN -0.295 nan 8.370 nan 0.000 0.453 131 D N -0.900 119.522 120.400 0.037 0.000 2.371 131 D HA -0.089 4.559 4.640 0.014 0.000 0.234 131 D C 1.134 177.463 176.300 0.049 0.000 1.049 131 D CA 0.833 54.861 54.000 0.047 0.000 0.907 131 D CB -0.423 40.404 40.800 0.045 0.000 0.891 131 D HN 0.286 nan 8.370 nan 0.000 0.531 132 S N -0.686 115.040 115.700 0.043 0.000 2.528 132 S HA 0.017 4.495 4.470 0.014 0.000 0.219 132 S C 0.840 175.471 174.600 0.052 0.000 0.985 132 S CA -0.608 57.618 58.200 0.042 0.000 0.914 132 S CB -0.407 62.813 63.200 0.034 0.000 0.776 132 S HN 0.203 nan 8.310 nan 0.000 0.526 133 L N 3.458 124.717 121.223 0.061 0.000 2.401 133 L HA 0.378 4.726 4.340 0.014 0.000 0.283 133 L C 0.212 177.134 176.870 0.087 0.000 1.151 133 L CA -0.210 54.675 54.840 0.076 0.000 0.942 133 L CB -0.238 41.873 42.059 0.087 0.000 1.283 133 L HN 0.272 nan 8.230 nan 0.000 0.442 134 E N 5.846 126.093 120.200 0.078 0.000 2.558 134 E HA 0.012 4.370 4.350 0.014 0.000 0.255 134 E C -2.102 174.560 176.600 0.103 0.000 0.968 134 E CA -1.201 55.246 56.400 0.079 0.000 0.939 134 E CB 0.548 30.279 29.700 0.053 0.000 0.921 134 E HN 0.443 nan 8.360 nan 0.000 0.477 135 P HA -0.020 nan 4.420 nan 0.000 0.274 135 P C -0.016 177.367 177.300 0.138 0.000 1.246 135 P CA -0.231 62.957 63.100 0.147 0.000 0.795 135 P CB 0.389 32.166 31.700 0.127 0.000 1.006 136 F N 1.359 121.332 119.950 0.039 0.000 2.065 136 F HA -0.236 4.299 4.527 0.013 0.000 0.298 136 F C 1.988 177.759 175.800 -0.049 0.000 1.112 136 F CA 1.572 59.542 58.000 -0.051 0.000 1.212 136 F CB -0.736 38.117 39.000 -0.245 0.000 0.975 136 F HN 0.200 nan 8.300 nan 0.000 0.476 137 F N 1.338 121.227 119.950 -0.101 0.000 2.216 137 F HA -0.170 4.366 4.527 0.014 0.000 0.300 137 F C 1.967 177.664 175.800 -0.173 0.000 1.085 137 F CA 2.143 60.039 58.000 -0.173 0.000 1.326 137 F CB -0.673 38.306 39.000 -0.034 0.000 1.027 137 F HN 0.031 nan 8.300 nan 0.000 0.497 138 D N -1.052 119.356 120.400 0.014 0.000 2.117 138 D HA -0.163 4.485 4.640 0.014 0.000 0.198 138 D C 2.384 178.593 176.300 -0.151 0.000 0.982 138 D CA 1.622 55.617 54.000 -0.007 0.000 0.828 138 D CB -0.184 40.655 40.800 0.066 0.000 0.967 138 D HN 0.140 nan 8.370 nan 0.000 0.464 139 S N 0.178 115.743 115.700 -0.225 0.000 2.368 139 S HA -0.127 4.351 4.470 0.014 0.000 0.225 139 S C 1.768 176.144 174.600 -0.372 0.000 1.030 139 S CA 0.391 58.437 58.200 -0.258 0.000 0.999 139 S CB -0.270 62.776 63.200 -0.257 0.000 0.844 139 S HN 0.181 nan 8.310 nan 0.000 0.459 140 L N 2.012 122.861 121.223 -0.623 0.000 1.989 140 L HA -0.066 4.282 4.340 0.014 0.000 0.211 140 L C 2.213 178.820 176.870 -0.439 0.000 1.071 140 L CA 1.715 56.176 54.840 -0.631 0.000 0.749 140 L CB -0.822 40.692 42.059 -0.909 0.000 0.890 140 L HN 0.134 nan 8.230 nan 0.000 0.431 141 V N -0.090 119.542 119.914 -0.470 0.000 2.332 141 V HA -0.320 3.808 4.120 0.014 0.000 0.248 141 V C 2.662 178.677 176.094 -0.133 0.000 1.055 141 V CA 2.245 64.383 62.300 -0.270 0.000 1.038 141 V CB -0.765 30.949 31.823 -0.183 0.000 0.651 141 V HN 0.537 nan 8.190 nan 0.000 0.450 142 K N -0.451 119.873 120.400 -0.127 0.000 2.155 142 K HA -0.138 4.190 4.320 0.014 0.000 0.203 142 K C 2.119 178.675 176.600 -0.073 0.000 1.052 142 K CA 1.217 57.463 56.287 -0.068 0.000 0.948 142 K CB 0.007 32.475 32.500 -0.053 0.000 0.728 142 K HN 0.505 nan 8.250 nan 0.000 0.448 143 Q N -0.002 119.726 119.800 -0.120 0.000 2.424 143 Q HA -0.005 4.343 4.340 0.014 0.000 0.204 143 Q C 0.490 176.410 176.000 -0.134 0.000 0.933 143 Q CA 0.833 56.567 55.803 -0.115 0.000 0.929 143 Q CB 0.864 29.526 28.738 -0.128 0.000 1.037 143 Q HN 0.373 nan 8.270 nan 0.000 0.511 144 T N -4.406 110.065 114.554 -0.139 0.000 2.724 144 T HA 0.253 4.611 4.350 0.014 0.000 0.274 144 T C 0.106 174.783 174.700 -0.038 0.000 0.984 144 T CA -0.739 61.267 62.100 -0.157 0.000 1.024 144 T CB 0.815 69.596 68.868 -0.145 0.000 1.320 144 T HN 0.109 nan 8.240 nan 0.000 0.555 145 H N -1.095 117.944 119.070 -0.052 0.000 2.520 145 H HA 0.428 4.992 4.556 0.013 0.000 0.284 145 H C 0.086 175.397 175.328 -0.027 0.000 1.037 145 H CA -0.578 55.452 56.048 -0.032 0.000 1.168 145 H CB 0.451 30.204 29.762 -0.015 0.000 1.497 145 H HN 0.190 nan 8.280 nan 0.000 0.547 146 V N 3.685 123.630 119.914 0.053 0.000 2.493 146 V HA -0.015 4.113 4.120 0.014 0.000 0.292 146 V C -1.799 174.318 176.094 0.037 0.000 1.016 146 V CA -1.188 61.124 62.300 0.020 0.000 1.097 146 V CB 0.438 32.219 31.823 -0.070 0.000 0.947 146 V HN 0.180 nan 8.190 nan 0.000 0.479 147 P HA 0.027 nan 4.420 nan 0.000 0.268 147 P C -0.027 177.388 177.300 0.192 0.000 1.208 147 P CA -0.207 62.960 63.100 0.112 0.000 0.777 147 P CB 0.306 32.071 31.700 0.109 0.000 0.875 148 N N 2.741 121.564 118.700 0.206 0.000 3.103 148 N HA 0.197 4.945 4.740 0.014 0.000 0.305 148 N C -0.726 175.000 175.510 0.359 0.000 1.232 148 N CA 0.101 53.359 53.050 0.347 0.000 1.190 148 N CB -1.278 37.361 38.487 0.252 0.000 1.461 148 N HN 0.339 nan 8.380 nan 0.000 0.538 149 L N -1.357 120.131 121.223 0.442 0.000 2.921 149 L HA 0.669 5.017 4.340 0.014 0.000 0.261 149 L C -1.775 175.251 176.870 0.260 0.000 0.984 149 L CA -1.179 53.769 54.840 0.180 0.000 0.951 149 L CB 0.995 43.090 42.059 0.059 0.000 1.495 149 L HN 0.003 nan 8.230 nan 0.000 0.414 150 F N -0.429 119.476 119.950 -0.076 0.000 2.686 150 F HA 0.946 5.480 4.527 0.013 0.000 0.311 150 F C -0.950 174.803 175.800 -0.078 0.000 1.128 150 F CA -0.305 57.652 58.000 -0.071 0.000 0.946 150 F CB 1.500 40.382 39.000 -0.196 0.000 1.336 150 F HN 0.719 nan 8.300 nan 0.000 0.457 151 S N 1.256 117.016 115.700 0.100 0.000 2.549 151 S HA 0.860 5.339 4.470 0.014 0.000 0.280 151 S C -1.552 173.078 174.600 0.050 0.000 1.109 151 S CA -0.829 57.299 58.200 -0.120 0.000 0.905 151 S CB 1.948 64.919 63.200 -0.381 0.000 1.081 151 S HN 0.845 nan 8.310 nan 0.000 0.477 152 L N 1.744 122.949 121.223 -0.029 0.000 2.362 152 L HA 0.584 4.932 4.340 0.014 0.000 0.275 152 L C -0.456 176.467 176.870 0.088 0.000 0.998 152 L CA -0.409 54.463 54.840 0.054 0.000 0.820 152 L CB 2.104 44.191 42.059 0.047 0.000 1.270 152 L HN 0.797 nan 8.230 nan 0.000 0.415 153 Q N 4.871 124.755 119.800 0.140 0.000 2.454 153 Q HA 0.476 4.824 4.340 0.014 0.000 0.255 153 Q C -1.770 174.207 176.000 -0.039 0.000 1.034 153 Q CA -0.522 55.374 55.803 0.154 0.000 0.736 153 Q CB 1.201 30.048 28.738 0.181 0.000 1.210 153 Q HN 0.623 nan 8.270 nan 0.000 0.500 154 L N 3.423 124.558 121.223 -0.145 0.000 2.264 154 L HA 0.515 4.863 4.340 0.014 0.000 0.289 154 L C -0.506 176.299 176.870 -0.108 0.000 1.044 154 L CA -0.843 53.765 54.840 -0.387 0.000 0.807 154 L CB 1.195 42.828 42.059 -0.709 0.000 1.192 154 L HN 0.639 nan 8.230 nan 0.000 0.425 155 c N 2.579 121.207 118.600 0.046 0.000 2.341 155 c HA 0.620 5.198 4.570 0.014 0.000 0.338 155 c C 1.228 175.405 174.090 0.145 0.000 1.257 155 c CA -0.761 55.613 56.329 0.074 0.000 1.883 155 c CB 0.836 43.372 42.510 0.044 0.000 2.334 155 c HN 0.954 nan 8.230 nan 0.000 0.524 156 G N 1.503 110.341 108.800 0.063 0.000 2.683 156 G HA2 0.483 4.451 3.960 0.014 0.000 0.260 156 G HA3 0.483 4.451 3.960 0.014 0.000 0.260 156 G C 0.351 175.265 174.900 0.023 0.000 1.238 156 G CA 0.225 45.360 45.100 0.058 0.000 0.934 156 G HN 1.188 nan 8.290 nan 0.000 0.534 170 V N 1.801 121.649 119.914 -0.109 0.000 2.785 170 V HA 0.934 5.062 4.120 0.014 0.000 0.300 170 V C 0.466 176.504 176.094 -0.094 0.000 1.062 170 V CA 0.487 62.721 62.300 -0.109 0.000 1.029 170 V CB 0.855 32.547 31.823 -0.219 0.000 1.024 170 V HN 1.014 nan 8.190 nan 0.000 0.477 171 G N 0.590 109.406 108.800 0.027 0.000 2.798 171 G HA2 0.930 4.898 3.960 0.014 0.000 0.286 171 G HA3 0.930 4.898 3.960 0.014 0.000 0.286 171 G C -0.421 174.579 174.900 0.167 0.000 1.389 171 G CA -0.414 44.717 45.100 0.050 0.000 0.894 171 G HN 1.688 nan 8.290 nan 0.000 0.488 172 G N -1.519 107.333 108.800 0.088 0.000 2.342 172 G HA2 0.576 4.544 3.960 0.014 0.000 0.297 172 G HA3 0.576 4.544 3.960 0.014 0.000 0.297 172 G C -1.355 173.554 174.900 0.015 0.000 1.313 172 G CA -0.043 45.085 45.100 0.046 0.000 0.830 172 G HN 1.212 nan 8.290 nan 0.000 0.506 173 S N -0.368 115.340 115.700 0.014 0.000 2.538 173 S HA 0.676 5.154 4.470 0.014 0.000 0.288 173 S C -0.501 174.135 174.600 0.060 0.000 1.108 173 S CA -0.533 57.689 58.200 0.037 0.000 0.971 173 S CB 1.762 64.993 63.200 0.052 0.000 1.041 173 S HN 0.824 nan 8.310 nan 0.000 0.483 174 M N 4.505 124.138 119.600 0.055 0.000 2.043 174 M HA 0.474 4.962 4.480 0.014 0.000 0.322 174 M C -1.723 174.642 176.300 0.109 0.000 0.962 174 M CA -0.690 54.650 55.300 0.067 0.000 0.927 174 M CB 0.207 32.803 32.600 -0.006 0.000 1.466 174 M HN 0.462 nan 8.290 nan 0.000 0.412 175 I N 6.739 127.407 120.570 0.164 0.000 2.301 175 I HA 0.270 4.448 4.170 0.014 0.000 0.292 175 I C -0.158 176.083 176.117 0.207 0.000 1.046 175 I CA -0.297 61.105 61.300 0.171 0.000 1.282 175 I CB 0.307 38.425 38.000 0.198 0.000 1.409 175 I HN 0.732 nan 8.210 nan 0.000 0.484 176 I N 5.502 126.189 120.570 0.195 0.000 2.304 176 I HA 0.397 4.575 4.170 0.014 0.000 0.291 176 I C 1.122 177.384 176.117 0.242 0.000 1.018 176 I CA 0.034 61.494 61.300 0.267 0.000 1.260 176 I CB 1.160 39.290 38.000 0.216 0.000 1.390 176 I HN 0.867 nan 8.210 nan 0.000 0.475 177 G N 3.935 112.921 108.800 0.311 0.000 2.176 177 G HA2 -0.041 3.927 3.960 0.014 0.000 0.232 177 G HA3 -0.041 3.927 3.960 0.014 0.000 0.232 177 G C 0.206 175.207 174.900 0.168 0.000 0.986 177 G CA -0.288 44.948 45.100 0.226 0.000 0.643 177 G HN 1.195 nan 8.290 nan 0.000 0.522 178 G N -1.196 107.700 108.800 0.159 0.000 2.325 178 G HA2 0.558 4.526 3.960 0.014 0.000 0.295 178 G HA3 0.558 4.526 3.960 0.014 0.000 0.295 178 G C -1.505 173.450 174.900 0.092 0.000 1.274 178 G CA -0.315 44.850 45.100 0.109 0.000 0.857 178 G HN 0.803 nan 8.290 nan 0.000 0.499 179 I N 0.981 121.587 120.570 0.060 0.000 2.433 179 I HA 0.345 4.523 4.170 0.014 0.000 0.292 179 I C -1.137 174.970 176.117 -0.016 0.000 1.001 179 I CA -0.669 60.668 61.300 0.063 0.000 1.119 179 I CB 2.151 40.143 38.000 -0.014 0.000 1.289 179 I HN 0.347 nan 8.210 nan 0.000 0.438 180 D N 5.420 125.885 120.400 0.109 0.000 2.412 180 D HA 0.148 4.796 4.640 0.014 0.000 0.224 180 D C 0.996 177.237 176.300 -0.098 0.000 1.093 180 D CA -0.260 53.728 54.000 -0.020 0.000 0.850 180 D CB 0.708 41.515 40.800 0.012 0.000 1.046 180 D HN 0.497 nan 8.370 nan 0.000 0.507 181 H N 1.633 120.745 119.070 0.070 0.000 2.541 181 H HA -0.095 4.470 4.556 0.014 0.000 0.289 181 H C 1.650 176.781 175.328 -0.329 0.000 1.054 181 H CA 1.005 56.987 56.048 -0.111 0.000 1.250 181 H CB 0.228 29.941 29.762 -0.082 0.000 1.369 181 H HN 0.356 nan 8.280 nan 0.000 0.578 182 S N 0.061 115.683 115.700 -0.131 0.000 2.575 182 S HA 0.086 4.564 4.470 0.014 0.000 0.215 182 S C 1.644 176.119 174.600 -0.210 0.000 0.966 182 S CA -0.244 57.860 58.200 -0.160 0.000 0.911 182 S CB -0.235 62.915 63.200 -0.084 0.000 0.780 182 S HN 0.252 nan 8.310 nan 0.000 0.514 183 L N 0.789 121.830 121.223 -0.303 0.000 2.592 183 L HA 0.369 4.717 4.340 0.014 0.000 0.227 183 L C 0.235 176.945 176.870 -0.267 0.000 1.127 183 L CA -0.283 54.334 54.840 -0.372 0.000 0.884 183 L CB -0.370 41.280 42.059 -0.681 0.000 1.065 183 L HN 0.600 nan 8.230 nan 0.000 0.457 184 Y N -2.504 117.619 120.300 -0.295 0.000 2.670 184 Y HA 0.678 5.236 4.550 0.014 0.000 0.334 184 Y C -0.498 175.389 175.900 -0.023 0.000 1.185 184 Y CA -1.470 56.563 58.100 -0.111 0.000 1.053 184 Y CB 0.957 39.411 38.460 -0.011 0.000 1.298 184 Y HN -0.102 nan 8.280 nan 0.000 0.459 185 T N -0.971 113.672 114.554 0.150 0.000 2.916 185 T HA 0.800 5.158 4.350 0.014 0.000 0.292 185 T C 0.297 175.132 174.700 0.224 0.000 1.055 185 T CA -0.291 61.842 62.100 0.054 0.000 1.009 185 T CB 1.103 69.990 68.868 0.032 0.000 1.118 185 T HN 2.402 nan 8.240 nan 0.000 0.497 186 G N 1.384 110.273 108.800 0.150 0.000 2.642 186 G HA2 -0.024 3.944 3.960 0.014 0.000 0.231 186 G HA3 -0.024 3.944 3.960 0.014 0.000 0.231 186 G C -0.234 174.823 174.900 0.262 0.000 1.338 186 G CA -0.315 44.900 45.100 0.191 0.000 0.883 186 G HN 1.246 nan 8.290 nan 0.000 0.570 187 S N -0.739 115.090 115.700 0.216 0.000 2.646 187 S HA 0.670 5.148 4.470 0.014 0.000 0.276 187 S C 0.428 175.046 174.600 0.029 0.000 1.222 187 S CA -0.537 57.725 58.200 0.103 0.000 1.014 187 S CB 1.441 64.604 63.200 -0.062 0.000 0.991 187 S HN 0.642 nan 8.310 nan 0.000 0.533 188 L N 1.740 122.866 121.223 -0.160 0.000 2.292 188 L HA 0.407 4.755 4.340 0.014 0.000 0.284 188 L C -1.206 175.322 176.870 -0.572 0.000 1.065 188 L CA -0.285 54.339 54.840 -0.361 0.000 0.806 188 L CB 0.682 42.472 42.059 -0.448 0.000 1.175 188 L HN 0.655 nan 8.230 nan 0.000 0.431 189 W N 2.709 123.636 121.300 -0.621 0.000 2.587 189 W HA 0.451 5.119 4.660 0.014 0.000 0.324 189 W C -0.791 175.176 176.519 -0.920 0.000 1.040 189 W CA -0.256 56.581 57.345 -0.846 0.000 1.222 189 W CB 1.126 29.742 29.460 -1.408 0.000 1.381 189 W HN 0.206 nan 8.180 nan 0.000 0.483 190 Y N 1.549 121.714 120.300 -0.226 0.000 2.387 190 Y HA 0.557 5.115 4.550 0.013 0.000 0.336 190 Y C 0.564 176.660 175.900 0.326 0.000 1.067 190 Y CA -0.783 57.332 58.100 0.025 0.000 1.114 190 Y CB 2.132 40.577 38.460 -0.025 0.000 1.208 190 Y HN 0.151 nan 8.280 nan 0.000 0.458 191 T N 4.560 119.440 114.554 0.543 0.000 2.863 191 T HA 0.510 4.868 4.350 0.014 0.000 0.285 191 T C -2.893 171.982 174.700 0.292 0.000 1.009 191 T CA -2.631 59.745 62.100 0.459 0.000 0.989 191 T CB 1.114 70.206 68.868 0.373 0.000 1.004 191 T HN 0.241 nan 8.240 nan 0.000 0.455 192 P HA 0.302 nan 4.420 nan 0.000 0.271 192 P C -0.543 176.858 177.300 0.169 0.000 1.218 192 P CA -0.251 62.949 63.100 0.168 0.000 0.780 192 P CB 0.342 32.123 31.700 0.134 0.000 0.901 193 I N 3.434 124.105 120.570 0.169 0.000 2.379 193 I HA 0.157 4.335 4.170 0.014 0.000 0.290 193 I C 1.978 178.192 176.117 0.162 0.000 1.063 193 I CA -0.084 61.338 61.300 0.203 0.000 1.351 193 I CB 0.691 38.839 38.000 0.246 0.000 1.410 193 I HN 0.444 nan 8.210 nan 0.000 0.505 194 R N 5.811 126.420 120.500 0.182 0.000 2.081 194 R HA 0.012 4.360 4.340 0.014 0.000 0.235 194 R C 0.793 177.165 176.300 0.120 0.000 1.131 194 R CA 1.262 57.452 56.100 0.150 0.000 0.960 194 R CB 0.303 30.711 30.300 0.180 0.000 0.856 194 R HN 0.606 nan 8.270 nan 0.000 0.436 195 R N 0.122 120.732 120.500 0.184 0.000 2.604 195 R HA 0.115 4.463 4.340 0.014 0.000 0.270 195 R C -1.628 174.778 176.300 0.177 0.000 1.052 195 R CA -0.476 55.681 56.100 0.095 0.000 0.902 195 R CB 1.678 31.952 30.300 -0.043 0.000 1.233 195 R HN 0.017 nan 8.270 nan 0.000 0.455 196 E N 4.551 124.681 120.200 -0.117 0.000 1.861 196 E HA 0.103 4.461 4.350 0.014 0.000 0.263 196 E C -0.277 176.242 176.600 -0.135 0.000 1.137 196 E CA 0.064 56.126 56.400 -0.563 0.000 0.944 196 E CB 0.294 29.324 29.700 -1.118 0.000 1.092 196 E HN 0.477 nan 8.360 nan 0.000 0.420 197 W N 1.946 123.178 121.300 -0.112 0.000 4.558 197 W HA 0.182 4.849 4.660 0.012 0.000 0.167 197 W C -0.427 176.099 176.519 0.012 0.000 3.435 197 W CA -0.281 57.055 57.345 -0.015 0.000 1.301 197 W CB -0.399 29.043 29.460 -0.030 0.000 2.030 197 W HN 0.059 nan 8.180 nan 0.000 0.464 198 Y N 0.624 120.593 120.300 -0.551 0.000 2.340 198 Y HA 0.338 4.896 4.550 0.014 0.000 0.327 198 Y C -0.133 175.646 175.900 -0.201 0.000 1.321 198 Y CA -0.323 57.501 58.100 -0.461 0.000 1.433 198 Y CB 0.209 38.234 38.460 -0.725 0.000 1.373 198 Y HN -0.152 nan 8.280 nan 0.000 0.538 199 Y N 1.094 121.564 120.300 0.285 0.000 2.632 199 Y HA 0.116 4.674 4.550 0.013 0.000 0.336 199 Y C 0.312 176.342 175.900 0.216 0.000 1.237 199 Y CA -0.314 57.978 58.100 0.320 0.000 1.595 199 Y CB -0.167 38.513 38.460 0.367 0.000 1.508 199 Y HN 0.408 nan 8.280 nan 0.000 0.480 200 E N 2.872 123.251 120.200 0.298 0.000 2.283 200 E HA 0.491 4.849 4.350 0.014 0.000 0.278 200 E C -0.805 175.940 176.600 0.241 0.000 1.027 200 E CA -0.604 55.944 56.400 0.248 0.000 0.843 200 E CB 0.927 30.846 29.700 0.365 0.000 1.062 200 E HN 0.410 nan 8.360 nan 0.000 0.401 201 V N 1.525 121.547 119.914 0.180 0.000 3.156 201 V HA 0.644 4.773 4.120 0.014 0.000 0.311 201 V C -0.568 175.593 176.094 0.112 0.000 1.208 201 V CA -1.004 61.384 62.300 0.147 0.000 1.063 201 V CB 1.617 33.515 31.823 0.124 0.000 1.098 201 V HN 0.647 nan 8.190 nan 0.000 0.452 202 I N 1.505 122.123 120.570 0.079 0.000 2.418 202 I HA 0.488 4.666 4.170 0.014 0.000 0.287 202 I C -0.749 175.375 176.117 0.011 0.000 1.008 202 I CA -0.452 60.889 61.300 0.068 0.000 1.104 202 I CB 1.880 39.928 38.000 0.081 0.000 1.264 202 I HN 0.493 nan 8.210 nan 0.000 0.438 203 I N 6.705 127.291 120.570 0.026 0.000 2.325 203 I HA 0.112 4.290 4.170 0.014 0.000 0.291 203 I C 1.133 177.291 176.117 0.069 0.000 1.019 203 I CA -0.292 60.996 61.300 -0.020 0.000 1.302 203 I CB 1.593 39.570 38.000 -0.039 0.000 1.401 203 I HN 0.491 nan 8.210 nan 0.000 0.485 204 V N 2.777 122.701 119.914 0.017 0.000 3.660 204 V HA 0.419 4.547 4.120 0.014 0.000 0.276 204 V C 0.731 176.856 176.094 0.052 0.000 1.317 204 V CA 0.218 62.551 62.300 0.054 0.000 1.097 204 V CB -0.239 31.587 31.823 0.004 0.000 0.863 204 V HN 0.799 nan 8.190 nan 0.000 0.438 205 R N -0.589 119.890 120.500 -0.035 0.000 2.664 205 R HA 0.657 5.005 4.340 0.014 0.000 0.260 205 R C -2.334 173.792 176.300 -0.290 0.000 1.062 205 R CA -0.285 55.721 56.100 -0.157 0.000 0.902 205 R CB 2.798 32.779 30.300 -0.532 0.000 1.258 205 R HN 0.119 nan 8.270 nan 0.000 0.465 206 V N 2.425 122.108 119.914 -0.385 0.000 2.686 206 V HA 0.459 4.587 4.120 0.014 0.000 0.306 206 V C -0.700 175.303 176.094 -0.153 0.000 1.065 206 V CA -0.794 61.285 62.300 -0.368 0.000 0.894 206 V CB 2.180 33.557 31.823 -0.743 0.000 1.004 206 V HN 0.698 nan 8.190 nan 0.000 0.424 207 E N 4.459 124.627 120.200 -0.054 0.000 2.288 207 E HA 0.717 5.075 4.350 0.014 0.000 0.268 207 E C -1.427 175.165 176.600 -0.014 0.000 0.885 207 E CA -0.789 55.602 56.400 -0.014 0.000 0.767 207 E CB 3.248 32.975 29.700 0.046 0.000 1.220 207 E HN 0.497 nan 8.360 nan 0.000 0.427 208 I N 2.299 122.869 120.570 -0.000 0.000 2.534 208 I HA 0.171 4.349 4.170 0.014 0.000 0.288 208 I C -0.202 175.938 176.117 0.038 0.000 1.077 208 I CA -0.682 60.630 61.300 0.019 0.000 1.051 208 I CB 1.703 39.706 38.000 0.005 0.000 1.234 208 I HN 0.623 nan 8.210 nan 0.000 0.425 209 N N 4.565 123.304 118.700 0.066 0.000 2.735 209 N HA -0.199 4.549 4.740 0.014 0.000 0.248 209 N C 0.841 176.379 175.510 0.047 0.000 1.083 209 N CA 1.426 54.517 53.050 0.068 0.000 0.703 209 N CB -0.697 37.828 38.487 0.063 0.000 1.005 209 N HN 1.171 nan 8.380 nan 0.000 0.550 210 G N -1.639 107.187 108.800 0.043 0.000 2.189 210 G HA2 -0.385 3.583 3.960 0.014 0.000 0.267 210 G HA3 -0.385 3.583 3.960 0.014 0.000 0.267 210 G C -0.118 174.796 174.900 0.024 0.000 0.975 210 G CA 0.906 46.027 45.100 0.036 0.000 0.644 210 G HN 0.861 nan 8.290 nan 0.000 0.537 211 Q N 1.130 120.940 119.800 0.018 0.000 2.290 211 Q HA 0.543 4.891 4.340 0.014 0.000 0.259 211 Q C -0.287 175.710 176.000 -0.004 0.000 0.941 211 Q CA -0.717 55.089 55.803 0.006 0.000 0.912 211 Q CB 1.059 29.801 28.738 0.006 0.000 1.244 211 Q HN 0.221 nan 8.270 nan 0.000 0.441 212 D N 3.509 123.900 120.400 -0.016 0.000 2.424 212 D HA -0.002 4.646 4.640 0.014 0.000 0.244 212 D C 0.544 176.844 176.300 -0.000 0.000 1.134 212 D CA 0.182 54.165 54.000 -0.028 0.000 0.881 212 D CB 0.976 41.746 40.800 -0.050 0.000 1.191 212 D HN 0.785 nan 8.370 nan 0.000 0.445 213 L N 2.973 124.213 121.223 0.028 0.000 2.551 213 L HA -0.062 4.286 4.340 0.014 0.000 0.228 213 L C 1.130 178.039 176.870 0.064 0.000 1.153 213 L CA 0.363 55.242 54.840 0.066 0.000 0.851 213 L CB -0.331 41.812 42.059 0.140 0.000 0.959 213 L HN 0.533 nan 8.230 nan 0.000 0.451 214 K N -0.001 120.427 120.400 0.047 0.000 3.012 214 K HA -0.209 4.119 4.320 0.014 0.000 0.259 214 K C -0.045 176.550 176.600 -0.010 0.000 0.989 214 K CA 0.726 57.019 56.287 0.010 0.000 0.728 214 K CB -1.434 31.062 32.500 -0.007 0.000 1.260 214 K HN 0.352 nan 8.250 nan 0.000 0.480 215 M N 0.395 119.991 119.600 -0.007 0.000 2.598 215 M HA 0.161 4.649 4.480 0.014 0.000 0.317 215 M C 0.333 176.468 176.300 -0.274 0.000 1.201 215 M CA -0.814 54.401 55.300 -0.142 0.000 0.971 215 M CB 1.107 33.596 32.600 -0.185 0.000 1.657 215 M HN 0.011 nan 8.290 nan 0.000 0.470 216 D N 1.425 121.665 120.400 -0.266 0.000 2.434 216 D HA -0.011 4.637 4.640 0.014 0.000 0.252 216 D C 1.164 177.200 176.300 -0.439 0.000 1.185 216 D CA -0.104 53.748 54.000 -0.248 0.000 0.886 216 D CB 0.975 41.672 40.800 -0.173 0.000 1.148 216 D HN 0.874 nan 8.370 nan 0.000 0.483 217 c N 4.130 122.526 118.600 -0.340 0.000 2.401 217 c HA -0.108 4.470 4.570 0.014 0.000 0.286 217 c C 2.147 176.102 174.090 -0.225 0.000 1.332 217 c CA 0.205 56.333 56.329 -0.336 0.000 1.795 217 c CB -0.673 41.842 42.510 0.009 0.000 1.922 217 c HN 0.635 nan 8.230 nan 0.000 0.520 218 K N 0.711 121.028 120.400 -0.138 0.000 2.147 218 K HA -0.117 4.211 4.320 0.014 0.000 0.205 218 K C 2.190 178.767 176.600 -0.038 0.000 1.049 218 K CA 1.578 57.860 56.287 -0.009 0.000 0.936 218 K CB -0.186 32.338 32.500 0.040 0.000 0.722 218 K HN 0.574 nan 8.250 nan 0.000 0.446 219 E N 0.132 120.207 120.200 -0.208 0.000 2.153 219 E HA -0.185 4.173 4.350 0.014 0.000 0.194 219 E C 1.803 178.401 176.600 -0.004 0.000 0.988 219 E CA 1.302 57.603 56.400 -0.165 0.000 0.811 219 E CB -0.262 29.277 29.700 -0.269 0.000 0.746 219 E HN 0.560 nan 8.360 nan 0.000 0.466 220 Y N 0.652 120.974 120.300 0.035 0.000 2.421 220 Y HA -0.034 4.524 4.550 0.013 0.000 0.292 220 Y C 1.356 177.277 175.900 0.036 0.000 1.136 220 Y CA 0.297 58.412 58.100 0.026 0.000 1.255 220 Y CB 0.181 38.642 38.460 0.001 0.000 0.991 220 Y HN 0.010 nan 8.280 nan 0.000 0.552 221 N N -0.860 117.958 118.700 0.197 0.000 2.401 221 N HA -0.002 4.746 4.740 0.014 0.000 0.264 221 N C -1.207 174.381 175.510 0.130 0.000 1.238 221 N CA -0.079 53.065 53.050 0.155 0.000 0.889 221 N CB 0.236 38.828 38.487 0.174 0.000 1.196 221 N HN 0.208 nan 8.380 nan 0.000 0.511 222 Y N 2.848 123.099 120.300 -0.083 0.000 2.404 222 Y HA 0.164 4.721 4.550 0.011 0.000 0.344 222 Y C 0.542 176.311 175.900 -0.218 0.000 0.970 222 Y CA -1.133 56.781 58.100 -0.312 0.000 1.180 222 Y CB 0.596 38.837 38.460 -0.365 0.000 1.138 222 Y HN 0.004 nan 8.280 nan 0.000 0.510 223 D N 4.020 123.994 120.400 -0.710 0.000 2.342 223 D HA 0.115 4.764 4.640 0.014 0.000 0.221 223 D C -0.606 175.716 176.300 0.037 0.000 1.101 223 D CA 0.019 53.733 54.000 -0.477 0.000 0.837 223 D CB -0.034 40.530 40.800 -0.394 0.000 0.938 223 D HN 0.635 nan 8.370 nan 0.000 0.508 224 K N -2.611 117.784 120.400 -0.008 0.000 2.736 224 K HA 0.485 4.813 4.320 0.014 0.000 0.290 224 K C -1.736 174.864 176.600 -0.001 0.000 1.033 224 K CA -0.840 55.495 56.287 0.079 0.000 0.852 224 K CB 0.645 33.205 32.500 0.099 0.000 1.494 224 K HN -0.182 nan 8.250 nan 0.000 0.378 225 S N 1.132 116.851 115.700 0.032 0.000 2.561 225 S HA 0.656 5.134 4.470 0.014 0.000 0.303 225 S C -0.553 174.048 174.600 0.001 0.000 1.110 225 S CA -0.849 57.355 58.200 0.006 0.000 1.034 225 S CB 0.544 63.769 63.200 0.042 0.000 1.010 225 S HN 0.567 nan 8.310 nan 0.000 0.482 226 I N -0.533 120.013 120.570 -0.040 0.000 2.892 226 I HA 0.795 4.973 4.170 0.014 0.000 0.306 226 I C -1.220 174.944 176.117 0.079 0.000 1.078 226 I CA -1.278 60.026 61.300 0.006 0.000 1.032 226 I CB 1.856 39.771 38.000 -0.143 0.000 1.229 226 I HN 0.243 nan 8.210 nan 0.000 0.435 227 V N 2.812 122.839 119.914 0.188 0.000 2.350 227 V HA 0.366 4.494 4.120 0.014 0.000 0.276 227 V C -0.911 175.330 176.094 0.246 0.000 1.028 227 V CA 0.079 62.508 62.300 0.215 0.000 0.860 227 V CB 0.796 32.758 31.823 0.233 0.000 0.990 227 V HN 0.746 nan 8.190 nan 0.000 0.453 228 D N 2.964 123.460 120.400 0.159 0.000 2.421 228 D HA 0.240 4.888 4.640 0.014 0.000 0.254 228 D C 1.119 177.467 176.300 0.079 0.000 1.238 228 D CA -0.097 53.978 54.000 0.124 0.000 0.919 228 D CB 1.903 42.752 40.800 0.081 0.000 1.152 228 D HN 0.459 nan 8.370 nan 0.000 0.552 229 S N 1.429 117.161 115.700 0.053 0.000 2.474 229 S HA -0.024 4.454 4.470 0.014 0.000 0.235 229 S C 1.828 176.434 174.600 0.010 0.000 0.997 229 S CA 0.643 58.849 58.200 0.011 0.000 0.949 229 S CB -0.004 63.159 63.200 -0.061 0.000 0.766 229 S HN 0.419 nan 8.310 nan 0.000 0.517 230 G N 0.298 109.090 108.800 -0.014 0.000 2.985 230 G HA2 0.279 4.247 3.960 0.014 0.000 0.209 230 G HA3 0.279 4.247 3.960 0.014 0.000 0.209 230 G C 0.073 174.956 174.900 -0.028 0.000 1.165 230 G CA 0.042 45.109 45.100 -0.055 0.000 0.776 230 G HN 0.479 nan 8.290 nan 0.000 0.541 231 T N -0.014 114.547 114.554 0.012 0.000 2.812 231 T HA 0.360 4.718 4.350 0.014 0.000 0.282 231 T C 1.216 175.942 174.700 0.042 0.000 0.990 231 T CA -0.383 61.728 62.100 0.019 0.000 0.960 231 T CB 1.978 70.853 68.868 0.012 0.000 0.948 231 T HN -0.050 nan 8.240 nan 0.000 0.438 232 T N 3.514 118.095 114.554 0.045 0.000 2.643 232 T HA -0.038 4.320 4.350 0.014 0.000 0.264 232 T C 1.179 175.907 174.700 0.048 0.000 1.045 232 T CA 1.173 63.310 62.100 0.061 0.000 1.155 232 T CB -0.104 68.794 68.868 0.051 0.000 0.863 232 T HN 0.446 nan 8.240 nan 0.000 0.420 233 N N 1.014 119.726 118.700 0.019 0.000 2.379 233 N HA 0.368 5.116 4.740 0.014 0.000 0.260 233 N C -0.676 174.830 175.510 -0.007 0.000 1.254 233 N CA -0.662 52.385 53.050 -0.006 0.000 0.958 233 N CB 0.163 38.625 38.487 -0.042 0.000 1.208 233 N HN 0.114 nan 8.380 nan 0.000 0.532 234 L N 0.578 121.783 121.223 -0.029 0.000 2.257 234 L HA 0.366 4.714 4.340 0.014 0.000 0.290 234 L C -0.368 176.482 176.870 -0.032 0.000 1.044 234 L CA -0.083 54.743 54.840 -0.023 0.000 0.810 234 L CB 0.068 42.105 42.059 -0.036 0.000 1.193 234 L HN 0.338 nan 8.230 nan 0.000 0.425 235 R N 5.739 126.224 120.500 -0.026 0.000 2.393 235 R HA 0.718 5.066 4.340 0.014 0.000 0.310 235 R C -1.215 175.081 176.300 -0.007 0.000 0.968 235 R CA -0.667 55.411 56.100 -0.036 0.000 0.867 235 R CB 1.416 31.680 30.300 -0.060 0.000 1.124 235 R HN 0.632 nan 8.270 nan 0.000 0.450 236 L N 3.738 124.980 121.223 0.033 0.000 2.354 236 L HA 0.540 4.888 4.340 0.014 0.000 0.269 236 L C -2.332 174.587 176.870 0.081 0.000 1.005 236 L CA -2.733 52.160 54.840 0.088 0.000 0.819 236 L CB 2.253 44.423 42.059 0.186 0.000 1.311 236 L HN 0.291 nan 8.230 nan 0.000 0.423 237 P HA 0.003 nan 4.420 nan 0.000 0.267 237 P C 0.252 177.640 177.300 0.146 0.000 1.200 237 P CA -0.178 62.977 63.100 0.093 0.000 0.772 237 P CB 0.708 32.495 31.700 0.145 0.000 0.855 238 K N 3.553 124.024 120.400 0.118 0.000 2.030 238 K HA -0.314 4.014 4.320 0.014 0.000 0.222 238 K C 1.792 178.506 176.600 0.190 0.000 1.056 238 K CA 2.319 58.695 56.287 0.148 0.000 0.957 238 K CB -0.282 32.280 32.500 0.103 0.000 0.727 238 K HN 0.247 nan 8.250 nan 0.000 0.452 239 K N 0.005 120.483 120.400 0.130 0.000 2.103 239 K HA -0.121 4.207 4.320 0.014 0.000 0.207 239 K C 1.873 178.538 176.600 0.108 0.000 1.048 239 K CA 1.552 57.893 56.287 0.090 0.000 0.930 239 K CB 0.101 32.617 32.500 0.028 0.000 0.716 239 K HN 0.109 nan 8.250 nan 0.000 0.444 240 V N 0.788 120.792 119.914 0.151 0.000 2.488 240 V HA -0.173 3.955 4.120 0.014 0.000 0.246 240 V C 1.925 178.115 176.094 0.160 0.000 1.046 240 V CA 1.444 63.848 62.300 0.173 0.000 1.053 240 V CB -0.571 31.393 31.823 0.235 0.000 0.679 240 V HN 0.318 nan 8.190 nan 0.000 0.458 241 F N 1.671 121.655 119.950 0.055 0.000 2.134 241 F HA -0.179 4.356 4.527 0.013 0.000 0.299 241 F C 2.315 178.147 175.800 0.053 0.000 1.097 241 F CA 2.061 60.092 58.000 0.052 0.000 1.264 241 F CB -0.192 38.840 39.000 0.052 0.000 1.001 241 F HN 0.224 nan 8.300 nan 0.000 0.479 242 E N 0.329 120.552 120.200 0.038 0.000 2.051 242 E HA -0.191 4.167 4.350 0.014 0.000 0.192 242 E C 2.400 178.918 176.600 -0.138 0.000 0.991 242 E CA 1.102 57.454 56.400 -0.081 0.000 0.799 242 E CB -0.500 29.226 29.700 0.043 0.000 0.748 242 E HN 0.498 nan 8.360 nan 0.000 0.449 243 A N 1.534 124.318 122.820 -0.060 0.000 1.933 243 A HA -0.086 4.242 4.320 0.014 0.000 0.218 243 A C 2.387 179.917 177.584 -0.089 0.000 1.175 243 A CA 1.615 53.619 52.037 -0.054 0.000 0.628 243 A CB -0.609 18.393 19.000 0.004 0.000 0.814 243 A HN 0.287 nan 8.150 nan 0.000 0.444 244 A N -0.472 122.284 122.820 -0.106 0.000 1.858 244 A HA -0.016 4.312 4.320 0.014 0.000 0.216 244 A C 2.215 179.708 177.584 -0.153 0.000 1.190 244 A CA 1.804 53.775 52.037 -0.110 0.000 0.617 244 A CB -1.055 17.887 19.000 -0.096 0.000 0.827 244 A HN 0.410 nan 8.150 nan 0.000 0.443 245 V N 0.472 120.203 119.914 -0.304 0.000 2.332 245 V HA -0.303 3.825 4.120 0.014 0.000 0.248 245 V C 2.547 178.413 176.094 -0.380 0.000 1.055 245 V CA 2.477 64.561 62.300 -0.358 0.000 1.038 245 V CB -0.725 30.753 31.823 -0.574 0.000 0.651 245 V HN 0.706 nan 8.190 nan 0.000 0.450 246 K N 0.057 120.283 120.400 -0.289 0.000 2.009 246 K HA -0.231 4.097 4.320 0.014 0.000 0.210 246 K C 2.517 179.015 176.600 -0.170 0.000 1.049 246 K CA 1.951 58.098 56.287 -0.234 0.000 0.929 246 K CB -0.420 31.987 32.500 -0.154 0.000 0.714 246 K HN 0.395 nan 8.250 nan 0.000 0.440 247 S N 0.435 116.069 115.700 -0.110 0.000 2.383 247 S HA -0.108 4.370 4.470 0.014 0.000 0.229 247 S C 1.910 176.498 174.600 -0.020 0.000 1.030 247 S CA 1.298 59.467 58.200 -0.052 0.000 1.002 247 S CB -0.284 62.900 63.200 -0.027 0.000 0.829 247 S HN 0.376 nan 8.310 nan 0.000 0.467 248 I N 0.592 121.154 120.570 -0.012 0.000 2.439 248 I HA -0.101 4.077 4.170 0.014 0.000 0.251 248 I C 2.571 178.745 176.117 0.096 0.000 1.139 248 I CA 0.930 62.303 61.300 0.121 0.000 1.438 248 I CB -0.247 37.917 38.000 0.274 0.000 1.085 248 I HN 0.263 nan 8.210 nan 0.000 0.427 249 K N 1.091 121.385 120.400 -0.177 0.000 2.025 249 K HA -0.122 4.206 4.320 0.014 0.000 0.207 249 K C 2.333 178.916 176.600 -0.029 0.000 1.049 249 K CA 1.483 57.638 56.287 -0.221 0.000 0.933 249 K CB -0.229 31.948 32.500 -0.538 0.000 0.714 249 K HN 0.266 nan 8.250 nan 0.000 0.438 250 A N 1.616 124.400 122.820 -0.060 0.000 1.865 250 A HA -0.193 4.135 4.320 0.014 0.000 0.217 250 A C 2.386 179.971 177.584 0.001 0.000 1.191 250 A CA 2.141 54.162 52.037 -0.027 0.000 0.623 250 A CB -0.988 17.991 19.000 -0.035 0.000 0.826 250 A HN 0.365 nan 8.150 nan 0.000 0.444 251 A N -0.129 122.701 122.820 0.015 0.000 2.032 251 A HA -0.075 4.253 4.320 0.014 0.000 0.221 251 A C 2.050 179.625 177.584 -0.016 0.000 1.165 251 A CA 2.217 54.265 52.037 0.019 0.000 0.645 251 A CB -0.729 18.306 19.000 0.059 0.000 0.807 251 A HN 1.187 nan 8.150 nan 0.000 0.453 252 S N -0.708 114.988 115.700 -0.007 0.000 2.588 252 S HA 0.180 4.658 4.470 0.014 0.000 0.245 252 S C 1.250 175.882 174.600 0.053 0.000 1.021 252 S CA 0.534 58.701 58.200 -0.055 0.000 1.006 252 S CB -0.264 62.837 63.200 -0.165 0.000 0.830 252 S HN 0.759 nan 8.310 nan 0.000 0.468 253 S N 2.297 118.015 115.700 0.029 0.000 2.402 253 S HA -0.236 4.242 4.470 0.014 0.000 0.233 253 S C 2.084 176.679 174.600 -0.008 0.000 1.030 253 S CA 1.794 60.007 58.200 0.022 0.000 1.003 253 S CB -1.808 61.392 63.200 -0.000 0.000 0.813 253 S HN 0.815 nan 8.310 nan 0.000 0.477 254 T N -0.675 113.862 114.554 -0.029 0.000 2.822 254 T HA -0.054 4.304 4.350 0.014 0.000 0.270 254 T C 0.597 175.250 174.700 -0.077 0.000 1.064 254 T CA 1.150 63.220 62.100 -0.050 0.000 1.131 254 T CB -0.456 68.377 68.868 -0.059 0.000 0.858 254 T HN 0.646 nan 8.240 nan 0.000 0.483 255 E N 0.035 120.177 120.200 -0.098 0.000 2.320 255 E HA 0.563 4.921 4.350 0.014 0.000 0.264 255 E C -0.990 175.394 176.600 -0.360 0.000 0.923 255 E CA -1.025 55.220 56.400 -0.257 0.000 0.796 255 E CB 2.130 31.627 29.700 -0.339 0.000 1.262 255 E HN 0.172 nan 8.360 nan 0.000 0.428 256 K N 2.063 122.132 120.400 -0.552 0.000 2.324 256 K HA 0.480 4.809 4.320 0.014 0.000 0.253 256 K C -1.680 174.530 176.600 -0.650 0.000 0.932 256 K CA -0.444 55.623 56.287 -0.366 0.000 0.799 256 K CB 0.799 33.218 32.500 -0.135 0.000 1.154 256 K HN 0.294 nan 8.250 nan 0.000 0.425 257 F N 2.454 122.473 119.950 0.114 0.000 2.563 257 F HA 0.431 4.966 4.527 0.013 0.000 0.316 257 F C -2.042 173.824 175.800 0.110 0.000 1.076 257 F CA -2.491 55.474 58.000 -0.058 0.000 0.921 257 F CB 1.216 39.933 39.000 -0.472 0.000 1.209 257 F HN 0.432 nan 8.300 nan 0.000 0.462 258 P HA 0.002 nan 4.420 nan 0.000 0.267 258 P C 0.244 177.748 177.300 0.339 0.000 1.200 258 P CA 0.247 63.477 63.100 0.217 0.000 0.772 258 P CB 0.704 32.486 31.700 0.137 0.000 0.855 259 D N 1.571 122.161 120.400 0.317 0.000 2.218 259 D HA -0.113 4.535 4.640 0.014 0.000 0.204 259 D C 2.040 178.531 176.300 0.319 0.000 0.976 259 D CA 1.770 55.995 54.000 0.376 0.000 0.853 259 D CB -0.493 40.454 40.800 0.244 0.000 0.939 259 D HN 0.502 nan 8.370 nan 0.000 0.481 260 G N -0.759 108.179 108.800 0.230 0.000 2.443 260 G HA2 -0.247 3.721 3.960 0.014 0.000 0.219 260 G HA3 -0.247 3.721 3.960 0.014 0.000 0.219 260 G C 1.361 176.367 174.900 0.177 0.000 1.131 260 G CA 0.433 45.641 45.100 0.181 0.000 0.775 260 G HN 0.351 nan 8.290 nan 0.000 0.547 261 F N 0.537 120.484 119.950 -0.004 0.000 2.113 261 F HA 0.012 4.547 4.527 0.014 0.000 0.297 261 F C 2.014 177.700 175.800 -0.189 0.000 1.103 261 F CA 0.894 58.788 58.000 -0.178 0.000 1.248 261 F CB -0.330 38.425 39.000 -0.409 0.000 0.999 261 F HN 0.216 nan 8.300 nan 0.000 0.475 262 W N 0.608 121.874 121.300 -0.056 0.000 2.848 262 W HA 0.062 4.729 4.660 0.012 0.000 0.241 262 W C 1.201 177.810 176.519 0.151 0.000 1.289 262 W CA 0.191 57.427 57.345 -0.181 0.000 1.396 262 W CB -0.351 29.070 29.460 -0.064 0.000 1.138 262 W HN 0.014 nan 8.180 nan 0.000 0.677 263 L N 0.160 121.551 121.223 0.279 0.000 2.728 263 L HA 0.364 4.712 4.340 0.014 0.000 0.238 263 L C 1.847 178.815 176.870 0.164 0.000 1.143 263 L CA 0.424 55.418 54.840 0.256 0.000 0.937 263 L CB -0.505 41.669 42.059 0.191 0.000 1.225 263 L HN 0.178 nan 8.230 nan 0.000 0.507 264 G N 0.714 109.589 108.800 0.125 0.000 2.175 264 G HA2 -0.326 3.642 3.960 0.014 0.000 0.265 264 G HA3 -0.326 3.642 3.960 0.014 0.000 0.265 264 G C 0.759 175.688 174.900 0.049 0.000 0.979 264 G CA 1.021 46.157 45.100 0.060 0.000 0.663 264 G HN 0.502 nan 8.290 nan 0.000 0.533 265 E N -0.244 119.995 120.200 0.066 0.000 2.038 265 E HA 0.093 4.451 4.350 0.014 0.000 0.190 265 E C 1.678 178.321 176.600 0.071 0.000 0.967 265 E CA 0.435 56.874 56.400 0.066 0.000 0.816 265 E CB -0.012 29.734 29.700 0.076 0.000 0.784 265 E HN 0.694 nan 8.360 nan 0.000 0.456 266 Q N 0.694 120.550 119.800 0.095 0.000 2.544 266 Q HA 0.376 4.724 4.340 0.014 0.000 0.194 266 Q C -0.141 175.943 176.000 0.140 0.000 1.104 266 Q CA -0.043 55.823 55.803 0.105 0.000 1.131 266 Q CB 0.604 29.415 28.738 0.123 0.000 1.210 266 Q HN 0.158 nan 8.270 nan 0.000 0.639 267 L N -2.874 118.417 121.223 0.112 0.000 2.434 267 L HA 0.812 5.160 4.340 0.014 0.000 0.260 267 L C -1.097 175.756 176.870 -0.028 0.000 0.983 267 L CA -1.183 53.721 54.840 0.106 0.000 0.820 267 L CB 1.669 43.749 42.059 0.035 0.000 1.361 267 L HN 0.344 nan 8.230 nan 0.000 0.410 268 V N 1.686 121.512 119.914 -0.147 0.000 2.459 268 V HA 0.686 4.815 4.120 0.014 0.000 0.295 268 V C -0.290 175.445 176.094 -0.597 0.000 1.029 268 V CA -0.157 61.858 62.300 -0.475 0.000 0.874 268 V CB 1.458 32.802 31.823 -0.798 0.000 0.985 268 V HN 1.051 nan 8.190 nan 0.000 0.438 269 c N 6.015 124.244 118.600 -0.618 0.000 2.505 269 c HA 0.791 5.369 4.570 0.014 0.000 0.358 269 c C -0.736 172.976 174.090 -0.631 0.000 1.226 269 c CA -0.819 55.236 56.329 -0.455 0.000 1.900 269 c CB 1.455 43.833 42.510 -0.220 0.000 2.306 269 c HN 0.922 nan 8.230 nan 0.000 0.512 270 W N -0.245 121.080 121.300 0.042 0.000 3.074 270 W HA 0.367 5.036 4.660 0.014 0.000 0.332 270 W C -0.663 175.865 176.519 0.016 0.000 1.253 270 W CA -0.586 56.773 57.345 0.022 0.000 1.180 270 W CB 0.914 30.384 29.460 0.017 0.000 1.445 270 W HN 0.651 nan 8.180 nan 0.000 0.573 271 Q N 1.524 121.481 119.800 0.262 0.000 2.289 271 Q HA 0.404 4.753 4.340 0.014 0.000 0.273 271 Q C 0.497 176.579 176.000 0.137 0.000 1.029 271 Q CA 0.069 55.958 55.803 0.143 0.000 0.896 271 Q CB 0.901 29.699 28.738 0.100 0.000 1.182 271 Q HN 0.419 nan 8.270 nan 0.000 0.385 272 A N 3.905 126.789 122.820 0.106 0.000 2.522 272 A HA 0.219 4.547 4.320 0.014 0.000 0.275 272 A C 1.173 178.816 177.584 0.099 0.000 1.058 272 A CA 1.005 53.103 52.037 0.101 0.000 0.880 272 A CB -1.253 17.788 19.000 0.068 0.000 0.946 272 A HN 1.301 nan 8.150 nan 0.000 0.526 273 G N 1.690 110.564 108.800 0.124 0.000 2.159 273 G HA2 -0.164 3.804 3.960 0.014 0.000 0.227 273 G HA3 -0.164 3.804 3.960 0.014 0.000 0.227 273 G C 0.699 175.636 174.900 0.062 0.000 0.986 273 G CA 0.855 46.020 45.100 0.109 0.000 0.651 273 G HN 2.130 nan 8.290 nan 0.000 0.523 274 T N -1.726 112.848 114.554 0.032 0.000 3.129 274 T HA 0.411 4.769 4.350 0.014 0.000 0.267 274 T C 0.767 175.310 174.700 -0.261 0.000 1.018 274 T CA 0.851 62.916 62.100 -0.058 0.000 0.903 274 T CB 0.383 69.245 68.868 -0.010 0.000 1.067 274 T HN 0.350 nan 8.240 nan 0.000 0.549 275 T N 6.111 120.472 114.554 -0.322 0.000 2.829 275 T HA 0.195 4.553 4.350 0.014 0.000 0.293 275 T C -2.273 171.795 174.700 -1.053 0.000 0.970 275 T CA -0.631 60.955 62.100 -0.857 0.000 1.168 275 T CB 0.655 68.938 68.868 -0.975 0.000 0.911 275 T HN 0.261 nan 8.240 nan 0.000 0.535 276 P HA 0.120 nan 4.420 nan 0.000 0.244 276 P C -0.007 177.062 177.300 -0.385 0.000 1.769 276 P CA -0.360 62.364 63.100 -0.626 0.000 1.102 276 P CB -0.139 31.218 31.700 -0.571 0.000 1.937 277 W N 2.413 123.646 121.300 -0.111 0.000 2.402 277 W HA -0.190 4.478 4.660 0.013 0.000 0.286 277 W C 1.997 178.542 176.519 0.043 0.000 1.221 277 W CA 0.926 58.263 57.345 -0.013 0.000 1.257 277 W CB -1.104 28.318 29.460 -0.062 0.000 1.120 277 W HN 0.296 nan 8.180 nan 0.000 0.551 278 N N 1.768 120.580 118.700 0.186 0.000 2.364 278 N HA -0.194 4.554 4.740 0.014 0.000 0.183 278 N C 1.406 176.949 175.510 0.055 0.000 1.022 278 N CA 1.881 54.996 53.050 0.108 0.000 0.883 278 N CB -1.158 37.359 38.487 0.051 0.000 0.965 278 N HN 0.414 nan 8.380 nan 0.000 0.438 279 I N -4.559 116.001 120.570 -0.016 0.000 3.419 279 I HA 0.258 4.436 4.170 0.014 0.000 0.286 279 I C -0.481 175.505 176.117 -0.218 0.000 1.268 279 I CA -0.041 61.168 61.300 -0.151 0.000 1.414 279 I CB -0.149 37.680 38.000 -0.284 0.000 1.074 279 I HN -0.185 nan 8.210 nan 0.000 0.457 280 F N 4.729 124.763 119.950 0.141 0.000 2.385 280 F HA 0.544 5.078 4.527 0.013 0.000 0.360 280 F C -2.045 173.900 175.800 0.241 0.000 1.122 280 F CA -2.836 55.306 58.000 0.235 0.000 1.090 280 F CB 0.638 39.777 39.000 0.231 0.000 1.150 280 F HN -0.098 nan 8.300 nan 0.000 0.472 281 P HA 0.172 nan 4.420 nan 0.000 0.274 281 P C -0.586 176.926 177.300 0.353 0.000 1.237 281 P CA -0.239 63.036 63.100 0.292 0.000 0.793 281 P CB 1.565 33.389 31.700 0.207 0.000 0.977 282 V N -0.258 119.795 119.914 0.231 0.000 2.785 282 V HA 0.486 4.614 4.120 0.014 0.000 0.300 282 V C 0.095 176.289 176.094 0.167 0.000 1.062 282 V CA -0.620 61.810 62.300 0.216 0.000 1.029 282 V CB 0.444 32.341 31.823 0.123 0.000 1.024 282 V HN 0.295 nan 8.190 nan 0.000 0.477 283 I N 2.808 123.470 120.570 0.153 0.000 2.406 283 I HA 0.440 4.618 4.170 0.014 0.000 0.290 283 I C 0.055 176.172 176.117 -0.001 0.000 0.999 283 I CA -0.145 61.186 61.300 0.053 0.000 1.124 283 I CB 1.901 39.908 38.000 0.013 0.000 1.289 283 I HN 0.673 nan 8.210 nan 0.000 0.441 284 S N 7.043 122.712 115.700 -0.053 0.000 2.437 284 S HA 0.619 5.098 4.470 0.014 0.000 0.305 284 S C -0.419 174.070 174.600 -0.185 0.000 1.109 284 S CA -0.569 57.538 58.200 -0.154 0.000 1.099 284 S CB 0.980 64.072 63.200 -0.181 0.000 1.004 284 S HN 0.346 nan 8.310 nan 0.000 0.475 285 L N 4.063 125.106 121.223 -0.299 0.000 2.298 285 L HA 0.491 4.839 4.340 0.014 0.000 0.284 285 L C -1.287 175.320 176.870 -0.439 0.000 1.013 285 L CA -0.779 53.881 54.840 -0.299 0.000 0.824 285 L CB 0.727 42.600 42.059 -0.309 0.000 1.221 285 L HN 0.590 nan 8.230 nan 0.000 0.418 286 Y N 3.941 123.974 120.300 -0.444 0.000 2.313 286 Y HA 0.513 5.071 4.550 0.013 0.000 0.332 286 Y C 0.092 175.687 175.900 -0.509 0.000 1.071 286 Y CA -0.351 57.450 58.100 -0.499 0.000 1.169 286 Y CB 1.122 39.337 38.460 -0.409 0.000 1.192 286 Y HN 0.365 nan 8.280 nan 0.000 0.487 287 L N 4.059 124.896 121.223 -0.643 0.000 2.334 287 L HA 0.478 4.826 4.340 0.014 0.000 0.273 287 L C 0.062 176.681 176.870 -0.417 0.000 1.013 287 L CA -1.090 53.388 54.840 -0.603 0.000 0.816 287 L CB 1.747 43.255 42.059 -0.919 0.000 1.278 287 L HN 0.621 nan 8.230 nan 0.000 0.431 288 M N 1.449 120.964 119.600 -0.141 0.000 2.248 288 M HA 0.119 4.607 4.480 0.014 0.000 0.343 288 M C 0.563 176.945 176.300 0.136 0.000 1.243 288 M CA 0.562 55.872 55.300 0.017 0.000 1.025 288 M CB 0.603 33.240 32.600 0.062 0.000 1.759 288 M HN 0.767 nan 8.290 nan 0.000 0.452 289 G N 2.759 111.701 108.800 0.237 0.000 2.641 289 G HA2 0.261 4.229 3.960 0.014 0.000 0.239 289 G HA3 0.261 4.229 3.960 0.014 0.000 0.239 289 G C 0.043 175.126 174.900 0.304 0.000 1.402 289 G CA -0.315 45.038 45.100 0.422 0.000 1.046 289 G HN 0.771 nan 8.290 nan 0.000 0.565 290 E N -1.131 119.238 120.200 0.282 0.000 2.489 290 E HA 0.146 4.504 4.350 0.014 0.000 0.204 290 E C 0.626 177.302 176.600 0.125 0.000 1.006 290 E CA 0.067 56.574 56.400 0.177 0.000 0.936 290 E CB 0.937 30.722 29.700 0.141 0.000 1.002 290 E HN 0.314 nan 8.360 nan 0.000 0.488 291 V N -1.948 118.050 119.914 0.140 0.000 3.074 291 V HA 0.511 4.639 4.120 0.014 0.000 0.314 291 V C 0.281 176.437 176.094 0.104 0.000 1.117 291 V CA -1.035 61.326 62.300 0.101 0.000 1.014 291 V CB 1.422 33.299 31.823 0.091 0.000 1.057 291 V HN -0.152 nan 8.190 nan 0.000 0.438 292 T N 3.728 118.328 114.554 0.078 0.000 2.849 292 T HA 0.054 4.412 4.350 0.014 0.000 0.289 292 T C 0.789 175.536 174.700 0.078 0.000 1.010 292 T CA 1.368 63.510 62.100 0.069 0.000 1.161 292 T CB -0.689 68.210 68.868 0.052 0.000 0.989 292 T HN 1.041 nan 8.240 nan 0.000 0.523 293 N N 0.821 119.567 118.700 0.076 0.000 2.708 293 N HA -0.163 4.585 4.740 0.014 0.000 0.251 293 N C -0.087 175.486 175.510 0.105 0.000 1.123 293 N CA 0.910 54.006 53.050 0.077 0.000 0.739 293 N CB -0.542 37.982 38.487 0.061 0.000 1.113 293 N HN 0.761 nan 8.380 nan 0.000 0.561 294 Q N 0.929 120.809 119.800 0.134 0.000 2.312 294 Q HA 0.553 4.901 4.340 0.014 0.000 0.263 294 Q C -0.281 175.855 176.000 0.226 0.000 0.995 294 Q CA -0.194 55.720 55.803 0.186 0.000 0.853 294 Q CB 1.697 30.561 28.738 0.209 0.000 1.300 294 Q HN 0.329 nan 8.270 nan 0.000 0.448 295 S N 2.718 118.572 115.700 0.257 0.000 2.806 295 S HA 0.894 5.372 4.470 0.014 0.000 0.306 295 S C -0.718 174.074 174.600 0.320 0.000 1.167 295 S CA -0.646 57.694 58.200 0.233 0.000 0.847 295 S CB 1.346 64.622 63.200 0.126 0.000 1.216 295 S HN 0.608 nan 8.310 nan 0.000 0.532 296 F N -1.510 118.460 119.950 0.033 0.000 2.745 296 F HA 0.877 5.412 4.527 0.014 0.000 0.316 296 F C -0.911 174.667 175.800 -0.371 0.000 1.155 296 F CA -1.263 56.621 58.000 -0.194 0.000 0.937 296 F CB 1.230 39.890 39.000 -0.567 0.000 1.361 296 F HN 0.997 nan 8.300 nan 0.000 0.472 297 R N 1.744 121.966 120.500 -0.463 0.000 2.771 297 R HA 0.861 5.209 4.340 0.014 0.000 0.274 297 R C -1.723 174.289 176.300 -0.480 0.000 0.987 297 R CA -0.965 54.641 56.100 -0.824 0.000 0.908 297 R CB 2.642 32.004 30.300 -1.563 0.000 1.213 297 R HN 1.007 nan 8.270 nan 0.000 0.468 298 I N -0.801 119.455 120.570 -0.523 0.000 2.569 298 I HA 0.521 4.699 4.170 0.014 0.000 0.296 298 I C -0.988 175.028 176.117 -0.168 0.000 1.028 298 I CA -0.864 60.212 61.300 -0.372 0.000 1.082 298 I CB 2.579 40.066 38.000 -0.856 0.000 1.264 298 I HN 0.499 nan 8.210 nan 0.000 0.429 299 T N 6.629 121.239 114.554 0.093 0.000 2.771 299 T HA 0.559 4.918 4.350 0.014 0.000 0.281 299 T C -0.112 174.712 174.700 0.207 0.000 0.982 299 T CA -0.362 61.789 62.100 0.085 0.000 0.978 299 T CB 1.278 70.172 68.868 0.044 0.000 0.930 299 T HN 0.321 nan 8.240 nan 0.000 0.447 300 I N 4.451 125.117 120.570 0.160 0.000 2.339 300 I HA 0.382 4.560 4.170 0.014 0.000 0.290 300 I C 0.169 176.389 176.117 0.173 0.000 0.994 300 I CA -0.779 60.631 61.300 0.183 0.000 1.191 300 I CB 0.883 39.015 38.000 0.220 0.000 1.343 300 I HN 0.476 nan 8.210 nan 0.000 0.458 301 L N 7.772 129.026 121.223 0.052 0.000 2.399 301 L HA 0.372 4.721 4.340 0.014 0.000 0.265 301 L C -0.988 175.748 176.870 -0.224 0.000 1.089 301 L CA -1.495 53.326 54.840 -0.032 0.000 0.802 301 L CB 0.839 42.814 42.059 -0.140 0.000 1.180 301 L HN 0.324 nan 8.230 nan 0.000 0.454 302 P HA -0.185 nan 4.420 nan 0.000 0.219 302 P C 0.842 177.821 177.300 -0.535 0.000 1.146 302 P CA 1.197 63.782 63.100 -0.858 0.000 0.808 302 P CB 0.274 31.875 31.700 -0.166 0.000 0.779 303 Q N -0.568 118.926 119.800 -0.510 0.000 2.439 303 Q HA -0.106 4.243 4.340 0.014 0.000 0.211 303 Q C 2.288 178.131 176.000 -0.261 0.000 0.978 303 Q CA 1.227 56.675 55.803 -0.592 0.000 0.897 303 Q CB -0.438 27.806 28.738 -0.822 0.000 0.956 303 Q HN 0.478 nan 8.270 nan 0.000 0.483 304 Q N -1.441 118.217 119.800 -0.236 0.000 2.263 304 Q HA -0.020 4.328 4.340 0.014 0.000 0.196 304 Q C 1.079 177.078 176.000 -0.002 0.000 0.965 304 Q CA 0.638 56.391 55.803 -0.083 0.000 0.851 304 Q CB 0.133 28.856 28.738 -0.025 0.000 0.948 304 Q HN 0.652 nan 8.270 nan 0.000 0.516 305 Y N -0.716 119.586 120.300 0.003 0.000 2.553 305 Y HA 0.314 4.872 4.550 0.014 0.000 0.303 305 Y C 0.069 175.952 175.900 -0.029 0.000 1.194 305 Y CA 0.075 58.151 58.100 -0.040 0.000 1.305 305 Y CB -0.175 38.241 38.460 -0.074 0.000 1.045 305 Y HN -0.115 nan 8.280 nan 0.000 0.514 306 L N 2.995 124.195 121.223 -0.038 0.000 2.387 306 L HA 0.392 4.740 4.340 0.014 0.000 0.259 306 L C 0.034 177.048 176.870 0.241 0.000 1.050 306 L CA -0.578 54.303 54.840 0.068 0.000 0.922 306 L CB 0.830 42.797 42.059 -0.153 0.000 1.280 306 L HN 0.121 nan 8.230 nan 0.000 0.449 307 R N 5.309 125.937 120.500 0.213 0.000 2.401 307 R HA 0.252 4.600 4.340 0.014 0.000 0.299 307 R C -2.265 174.176 176.300 0.236 0.000 1.064 307 R CA -1.202 55.016 56.100 0.197 0.000 1.000 307 R CB 0.824 31.188 30.300 0.107 0.000 0.973 307 R HN 0.188 nan 8.270 nan 0.000 0.438 308 P HA 0.026 nan 4.420 nan 0.000 0.276 308 P C -0.781 176.464 177.300 -0.092 0.000 1.230 308 P CA -0.147 62.898 63.100 -0.092 0.000 0.776 308 P CB 1.318 32.969 31.700 -0.081 0.000 0.888 309 V N -0.094 119.727 119.914 -0.156 0.000 3.126 309 V HA 0.500 4.628 4.120 0.014 0.000 0.314 309 V C 0.086 176.114 176.094 -0.111 0.000 1.138 309 V CA -1.287 60.957 62.300 -0.092 0.000 1.034 309 V CB 1.576 33.370 31.823 -0.049 0.000 1.075 309 V HN 0.300 nan 8.190 nan 0.000 0.442 310 E N 1.865 122.021 120.200 -0.074 0.000 2.502 310 E HA 0.021 4.379 4.350 0.014 0.000 0.261 310 E C -0.332 176.224 176.600 -0.072 0.000 0.974 310 E CA 0.397 56.757 56.400 -0.067 0.000 0.936 310 E CB 0.415 30.086 29.700 -0.049 0.000 0.926 310 E HN 0.843 nan 8.360 nan 0.000 0.459 311 D N 2.149 122.507 120.400 -0.069 0.000 2.414 311 D HA -0.015 4.633 4.640 0.014 0.000 0.242 311 D C 0.935 177.205 176.300 -0.050 0.000 1.129 311 D CA -0.188 53.773 54.000 -0.065 0.000 0.885 311 D CB 1.305 42.073 40.800 -0.053 0.000 1.198 311 D HN 0.022 nan 8.370 nan 0.000 0.437 312 V N 4.452 124.336 119.914 -0.050 0.000 2.239 312 V HA -0.158 3.970 4.120 0.014 0.000 0.242 312 V C 2.206 178.282 176.094 -0.031 0.000 1.038 312 V CA 2.032 64.309 62.300 -0.039 0.000 1.002 312 V CB -1.032 30.767 31.823 -0.041 0.000 0.641 312 V HN 0.741 nan 8.190 nan 0.000 0.449 313 A N -0.680 122.122 122.820 -0.031 0.000 1.823 313 A HA 0.052 4.380 4.320 0.014 0.000 0.214 313 A C 1.210 178.782 177.584 -0.021 0.000 1.227 313 A CA 2.077 54.100 52.037 -0.023 0.000 0.616 313 A CB -0.439 18.547 19.000 -0.022 0.000 0.874 313 A HN 0.543 nan 8.150 nan 0.000 0.455 314 T N -1.405 113.137 114.554 -0.020 0.000 2.853 314 T HA 0.390 4.748 4.350 0.014 0.000 0.311 314 T C -0.608 174.082 174.700 -0.017 0.000 1.307 314 T CA -0.456 61.634 62.100 -0.017 0.000 1.019 314 T CB 1.644 70.505 68.868 -0.011 0.000 1.264 314 T HN 0.169 nan 8.240 nan 0.000 0.497 315 S N 2.970 118.660 115.700 -0.016 0.000 2.780 315 S HA 0.044 4.522 4.470 0.014 0.000 0.339 315 S C 1.094 175.691 174.600 -0.005 0.000 1.183 315 S CA 0.190 58.382 58.200 -0.014 0.000 1.358 315 S CB -0.409 62.784 63.200 -0.012 0.000 1.167 315 S HN 0.759 nan 8.310 nan 0.000 0.556 316 Q N 0.812 120.611 119.800 -0.003 0.000 1.457 316 Q HA 0.082 4.430 4.340 0.014 0.000 0.152 316 Q C -1.384 174.628 176.000 0.021 0.000 0.657 316 Q CA -0.276 55.533 55.803 0.010 0.000 0.669 316 Q CB 0.269 29.012 28.738 0.009 0.000 1.155 316 Q HN 0.494 nan 8.270 nan 0.000 0.353 317 D N 2.146 122.551 120.400 0.009 0.000 2.498 317 D HA 0.329 4.977 4.640 0.014 0.000 0.247 317 D C -1.109 175.190 176.300 -0.001 0.000 1.070 317 D CA -0.327 53.688 54.000 0.024 0.000 0.842 317 D CB 1.851 42.652 40.800 0.003 0.000 1.361 317 D HN 0.026 nan 8.370 nan 0.000 0.484 318 D N 1.532 121.964 120.400 0.052 0.000 2.365 318 D HA 0.179 4.827 4.640 0.014 0.000 0.237 318 D C -0.019 176.185 176.300 -0.159 0.000 1.190 318 D CA -0.030 53.940 54.000 -0.050 0.000 0.867 318 D CB 0.741 41.623 40.800 0.136 0.000 1.050 318 D HN 0.208 nan 8.370 nan 0.000 0.491 319 c N 2.932 121.322 118.600 -0.350 0.000 2.370 319 c HA 0.590 5.169 4.570 0.014 0.000 0.354 319 c C -0.132 173.649 174.090 -0.515 0.000 1.218 319 c CA -0.681 55.469 56.329 -0.298 0.000 2.154 319 c CB -0.310 42.089 42.510 -0.184 0.000 2.391 319 c HN 0.518 nan 8.230 nan 0.000 0.540 320 Y N -0.193 120.088 120.300 -0.031 0.000 2.638 320 Y HA 0.611 5.169 4.550 0.013 0.000 0.339 320 Y C 0.041 176.000 175.900 0.097 0.000 1.084 320 Y CA -1.070 57.063 58.100 0.055 0.000 1.068 320 Y CB 1.255 39.779 38.460 0.107 0.000 1.294 320 Y HN 0.456 nan 8.280 nan 0.000 0.480 321 K N 0.726 121.300 120.400 0.289 0.000 2.422 321 K HA 0.346 4.674 4.320 0.014 0.000 0.251 321 K C -1.739 174.942 176.600 0.136 0.000 0.933 321 K CA -0.930 55.473 56.287 0.192 0.000 0.798 321 K CB 2.087 34.646 32.500 0.099 0.000 1.238 321 K HN 0.491 nan 8.250 nan 0.000 0.428 322 F N 2.516 122.265 119.950 -0.334 0.000 2.506 322 F HA 0.103 4.637 4.527 0.012 0.000 0.369 322 F C 0.608 176.338 175.800 -0.116 0.000 1.114 322 F CA -0.529 57.223 58.000 -0.413 0.000 1.121 322 F CB 0.208 38.643 39.000 -0.942 0.000 1.104 322 F HN 0.626 nan 8.300 nan 0.000 0.564 323 A N 7.951 130.649 122.820 -0.203 0.000 2.648 323 A HA 0.358 4.686 4.320 0.014 0.000 0.269 323 A C 0.184 177.591 177.584 -0.295 0.000 1.392 323 A CA -0.087 51.853 52.037 -0.162 0.000 1.019 323 A CB -1.230 17.760 19.000 -0.017 0.000 1.009 323 A HN 0.601 nan 8.150 nan 0.000 0.565 324 I N 1.054 121.262 120.570 -0.604 0.000 2.468 324 I HA 0.293 4.472 4.170 0.014 0.000 0.285 324 I C -0.212 175.840 176.117 -0.110 0.000 1.039 324 I CA -0.303 60.724 61.300 -0.454 0.000 1.074 324 I CB 2.254 39.789 38.000 -0.776 0.000 1.228 324 I HN 0.300 nan 8.210 nan 0.000 0.436 325 S N 4.396 120.072 115.700 -0.040 0.000 2.709 325 S HA 0.534 5.012 4.470 0.014 0.000 0.302 325 S C -0.744 173.587 174.600 -0.448 0.000 1.127 325 S CA -0.881 57.223 58.200 -0.161 0.000 0.905 325 S CB 2.125 65.240 63.200 -0.141 0.000 1.151 325 S HN 0.649 nan 8.310 nan 0.000 0.510 326 Q N 0.353 119.604 119.800 -0.915 0.000 2.299 326 Q HA 0.570 4.918 4.340 0.014 0.000 0.246 326 Q C -0.702 175.105 176.000 -0.323 0.000 0.935 326 Q CA -0.329 54.989 55.803 -0.809 0.000 0.887 326 Q CB 1.087 29.250 28.738 -0.957 0.000 1.223 326 Q HN 0.754 nan 8.270 nan 0.000 0.439 327 S N 0.714 116.302 115.700 -0.187 0.000 2.570 327 S HA 0.411 4.889 4.470 0.014 0.000 0.286 327 S C -0.245 174.300 174.600 -0.091 0.000 1.099 327 S CA -0.153 57.975 58.200 -0.120 0.000 0.913 327 S CB 1.643 64.784 63.200 -0.099 0.000 1.085 327 S HN 0.725 nan 8.310 nan 0.000 0.480 328 S N 0.823 116.468 115.700 -0.091 0.000 2.559 328 S HA 0.150 4.628 4.470 0.014 0.000 0.226 328 S C 0.672 175.186 174.600 -0.144 0.000 1.000 328 S CA 0.408 58.555 58.200 -0.087 0.000 0.948 328 S CB -0.122 63.047 63.200 -0.052 0.000 0.870 328 S HN 0.923 nan 8.310 nan 0.000 0.497 329 T N -1.469 112.995 114.554 -0.151 0.000 3.331 329 T HA 0.634 4.992 4.350 0.014 0.000 0.282 329 T C 0.799 175.368 174.700 -0.218 0.000 1.010 329 T CA 0.021 62.012 62.100 -0.182 0.000 0.928 329 T CB -0.023 68.765 68.868 -0.134 0.000 1.154 329 T HN 1.265 nan 8.240 nan 0.000 0.516 330 G N 1.027 109.692 108.800 -0.226 0.000 2.655 330 G HA2 -0.038 3.930 3.960 0.014 0.000 0.680 330 G HA3 -0.038 3.930 3.960 0.014 0.000 0.680 330 G C -0.455 174.380 174.900 -0.108 0.000 1.302 330 G CA -0.678 44.314 45.100 -0.181 0.000 0.872 330 G HN 0.488 nan 8.290 nan 0.000 0.540 331 T N 0.057 114.574 114.554 -0.062 0.000 2.884 331 T HA 0.496 4.854 4.350 0.014 0.000 0.298 331 T C 0.323 174.987 174.700 -0.059 0.000 0.998 331 T CA 0.169 62.249 62.100 -0.033 0.000 1.124 331 T CB 1.287 70.157 68.868 0.004 0.000 0.931 331 T HN 1.121 nan 8.240 nan 0.000 0.531 332 V N 5.073 124.960 119.914 -0.046 0.000 2.443 332 V HA 0.333 4.461 4.120 0.014 0.000 0.293 332 V C -0.104 175.987 176.094 -0.005 0.000 1.021 332 V CA -0.693 61.584 62.300 -0.040 0.000 0.848 332 V CB 1.502 33.295 31.823 -0.050 0.000 0.998 332 V HN 0.892 nan 8.190 nan 0.000 0.424 333 M N 4.600 124.213 119.600 0.021 0.000 2.435 333 M HA 0.401 4.889 4.480 0.014 0.000 0.344 333 M C 0.956 177.301 176.300 0.075 0.000 1.329 333 M CA 0.116 55.444 55.300 0.048 0.000 1.320 333 M CB 0.653 33.292 32.600 0.065 0.000 1.309 333 M HN 0.807 nan 8.290 nan 0.000 0.451 334 G N 0.934 109.770 108.800 0.060 0.000 2.508 334 G HA2 0.479 4.447 3.960 0.014 0.000 0.278 334 G HA3 0.479 4.447 3.960 0.014 0.000 0.278 334 G C 0.893 175.846 174.900 0.089 0.000 1.389 334 G CA 0.024 45.164 45.100 0.067 0.000 1.050 334 G HN 0.715 nan 8.290 nan 0.000 0.522 335 A N -1.038 121.838 122.820 0.092 0.000 1.883 335 A HA -0.078 4.250 4.320 0.014 0.000 0.217 335 A C 2.632 180.284 177.584 0.113 0.000 1.186 335 A CA 3.246 55.348 52.037 0.108 0.000 0.624 335 A CB -1.134 17.988 19.000 0.204 0.000 0.822 335 A HN 1.381 nan 8.150 nan 0.000 0.444 336 V N -2.122 117.857 119.914 0.107 0.000 2.568 336 V HA -0.197 3.932 4.120 0.014 0.000 0.253 336 V C 2.035 178.199 176.094 0.117 0.000 1.072 336 V CA 1.831 64.191 62.300 0.100 0.000 1.084 336 V CB -0.866 31.010 31.823 0.088 0.000 0.676 336 V HN 0.436 nan 8.190 nan 0.000 0.469 337 I N -0.292 120.362 120.570 0.140 0.000 2.400 337 I HA -0.019 4.159 4.170 0.014 0.000 0.248 337 I C 2.596 178.911 176.117 0.330 0.000 1.109 337 I CA 1.682 63.108 61.300 0.210 0.000 1.425 337 I CB -0.770 37.324 38.000 0.156 0.000 1.094 337 I HN 0.340 nan 8.210 nan 0.000 0.425 338 M N 0.090 119.837 119.600 0.245 0.000 2.319 338 M HA -0.145 4.343 4.480 0.014 0.000 0.265 338 M C 1.992 178.397 176.300 0.174 0.000 1.068 338 M CA 1.251 56.705 55.300 0.256 0.000 1.118 338 M CB -0.373 32.298 32.600 0.118 0.000 1.395 338 M HN 0.174 nan 8.290 nan 0.000 0.435 339 E N 0.413 120.659 120.200 0.078 0.000 2.114 339 E HA -0.193 4.165 4.350 0.014 0.000 0.199 339 E C 2.025 178.564 176.600 -0.100 0.000 1.008 339 E CA 1.304 57.702 56.400 -0.003 0.000 0.810 339 E CB -0.382 29.326 29.700 0.013 0.000 0.739 339 E HN 0.640 nan 8.360 nan 0.000 0.456 340 G N -0.404 108.237 108.800 -0.265 0.000 2.679 340 G HA2 -0.032 3.936 3.960 0.014 0.000 0.212 340 G HA3 -0.032 3.936 3.960 0.014 0.000 0.212 340 G C 0.155 174.513 174.900 -0.903 0.000 1.137 340 G CA 0.251 44.939 45.100 -0.685 0.000 0.787 340 G HN 0.007 nan 8.290 nan 0.000 0.534 341 F N -2.775 117.230 119.950 0.093 0.000 2.640 341 F HA 0.533 5.068 4.527 0.013 0.000 0.324 341 F C -0.829 175.039 175.800 0.113 0.000 1.077 341 F CA -1.878 56.196 58.000 0.122 0.000 0.965 341 F CB 1.266 40.386 39.000 0.200 0.000 1.351 341 F HN -0.128 nan 8.300 nan 0.000 0.487 342 Y N 1.792 122.174 120.300 0.135 0.000 2.335 342 Y HA 0.673 5.231 4.550 0.014 0.000 0.339 342 Y C -1.072 174.710 175.900 -0.195 0.000 0.987 342 Y CA -1.632 56.450 58.100 -0.030 0.000 1.140 342 Y CB 0.905 39.339 38.460 -0.044 0.000 1.173 342 Y HN 0.304 nan 8.280 nan 0.000 0.486 343 V N 7.314 126.928 119.914 -0.500 0.000 2.384 343 V HA 0.392 4.520 4.120 0.014 0.000 0.287 343 V C -0.628 174.926 176.094 -0.900 0.000 1.020 343 V CA -1.007 60.801 62.300 -0.819 0.000 0.850 343 V CB 1.308 32.710 31.823 -0.702 0.000 0.987 343 V HN 0.556 nan 8.190 nan 0.000 0.436 344 V N 5.494 124.813 119.914 -0.992 0.000 2.350 344 V HA 0.416 4.544 4.120 0.014 0.000 0.276 344 V C -0.419 175.201 176.094 -0.789 0.000 1.028 344 V CA -0.308 61.540 62.300 -0.753 0.000 0.860 344 V CB 1.035 32.524 31.823 -0.557 0.000 0.990 344 V HN 0.711 nan 8.190 nan 0.000 0.453 345 F N 2.892 122.353 119.950 -0.814 0.000 2.451 345 F HA 0.287 4.822 4.527 0.013 0.000 0.356 345 F C 0.799 176.247 175.800 -0.586 0.000 1.178 345 F CA -0.376 57.081 58.000 -0.906 0.000 1.210 345 F CB 0.503 38.427 39.000 -1.792 0.000 1.504 345 F HN 0.430 nan 8.300 nan 0.000 0.598 346 D N 3.082 123.373 120.400 -0.182 0.000 2.558 346 D HA 0.119 4.767 4.640 0.014 0.000 0.221 346 D C 1.427 177.757 176.300 0.049 0.000 1.143 346 D CA 0.052 54.021 54.000 -0.051 0.000 1.010 346 D CB 0.228 41.014 40.800 -0.023 0.000 1.068 346 D HN 0.434 nan 8.370 nan 0.000 0.511 347 R N 1.423 121.986 120.500 0.105 0.000 2.091 347 R HA -0.141 4.208 4.340 0.014 0.000 0.238 347 R C 2.120 178.538 176.300 0.195 0.000 1.136 347 R CA 1.526 57.777 56.100 0.251 0.000 0.959 347 R CB -0.113 30.370 30.300 0.305 0.000 0.856 347 R HN 0.343 nan 8.270 nan 0.000 0.437 348 A N 1.168 124.072 122.820 0.141 0.000 1.978 348 A HA -0.169 4.159 4.320 0.014 0.000 0.220 348 A C 1.680 179.299 177.584 0.059 0.000 1.170 348 A CA 1.398 53.496 52.037 0.101 0.000 0.636 348 A CB -0.208 18.838 19.000 0.077 0.000 0.810 348 A HN 0.254 nan 8.150 nan 0.000 0.448 349 R N -1.284 119.235 120.500 0.031 0.000 2.546 349 R HA 0.202 4.550 4.340 0.014 0.000 0.320 349 R C -0.557 175.755 176.300 0.020 0.000 1.021 349 R CA -0.151 55.945 56.100 -0.006 0.000 1.088 349 R CB 0.199 30.448 30.300 -0.086 0.000 1.278 349 R HN 0.413 nan 8.270 nan 0.000 0.557 350 K N 1.822 122.269 120.400 0.078 0.000 3.278 350 K HA -0.257 4.071 4.320 0.014 0.000 0.270 350 K C -0.616 176.050 176.600 0.111 0.000 0.955 350 K CA 1.019 57.373 56.287 0.112 0.000 0.723 350 K CB -1.265 31.277 32.500 0.072 0.000 1.382 350 K HN 0.494 nan 8.250 nan 0.000 0.461 351 R N -0.855 119.710 120.500 0.108 0.000 2.734 351 R HA 0.678 5.026 4.340 0.014 0.000 0.271 351 R C -1.107 175.254 176.300 0.101 0.000 1.021 351 R CA -1.161 55.017 56.100 0.129 0.000 0.893 351 R CB 1.312 31.674 30.300 0.104 0.000 1.244 351 R HN 0.065 nan 8.270 nan 0.000 0.464 352 I N 1.066 121.696 120.570 0.099 0.000 2.436 352 I HA 0.457 4.635 4.170 0.014 0.000 0.289 352 I C 0.020 176.035 176.117 -0.170 0.000 1.010 352 I CA -0.903 60.280 61.300 -0.195 0.000 1.098 352 I CB 2.306 40.104 38.000 -0.337 0.000 1.266 352 I HN 0.872 nan 8.210 nan 0.000 0.434 353 G N 5.279 113.746 108.800 -0.555 0.000 2.389 353 G HA2 0.720 4.688 3.960 0.014 0.000 0.328 353 G HA3 0.720 4.688 3.960 0.014 0.000 0.328 353 G C -1.307 173.061 174.900 -0.886 0.000 1.133 353 G CA -0.214 44.304 45.100 -0.969 0.000 0.891 353 G HN 0.326 nan 8.290 nan 0.000 0.485 354 F N 0.424 120.043 119.950 -0.551 0.000 2.540 354 F HA 0.748 5.283 4.527 0.013 0.000 0.317 354 F C 0.388 176.050 175.800 -0.229 0.000 1.104 354 F CA -0.540 57.254 58.000 -0.343 0.000 0.913 354 F CB 2.760 41.592 39.000 -0.280 0.000 1.170 354 F HN 0.731 nan 8.300 nan 0.000 0.450 355 A N 1.397 124.278 122.820 0.101 0.000 2.594 355 A HA 0.717 5.045 4.320 0.014 0.000 0.295 355 A C -1.476 176.340 177.584 0.388 0.000 1.071 355 A CA -0.842 51.303 52.037 0.180 0.000 0.685 355 A CB 1.053 19.996 19.000 -0.095 0.000 1.285 355 A HN 0.452 nan 8.150 nan 0.000 0.405 356 V N 1.841 121.981 119.914 0.376 0.000 2.557 356 V HA 0.227 4.355 4.120 0.014 0.000 0.301 356 V C 1.265 177.501 176.094 0.237 0.000 1.026 356 V CA 0.662 63.130 62.300 0.280 0.000 1.137 356 V CB 0.975 32.911 31.823 0.189 0.000 0.917 356 V HN 0.967 nan 8.190 nan 0.000 0.484 357 S N 4.176 119.956 115.700 0.133 0.000 2.576 357 S HA 0.396 4.874 4.470 0.014 0.000 0.276 357 S C 1.256 175.885 174.600 0.048 0.000 1.339 357 S CA -0.080 58.185 58.200 0.109 0.000 1.039 357 S CB 1.356 64.583 63.200 0.046 0.000 0.902 357 S HN 0.982 nan 8.310 nan 0.000 0.516 358 A N 2.602 125.431 122.820 0.016 0.000 2.119 358 A HA 0.113 4.441 4.320 0.014 0.000 0.216 358 A C 1.231 178.818 177.584 0.004 0.000 1.152 358 A CA 0.581 52.611 52.037 -0.011 0.000 0.708 358 A CB -1.184 17.781 19.000 -0.059 0.000 0.805 358 A HN 1.095 nan 8.150 nan 0.000 0.460 359 c N -0.529 118.072 118.600 0.002 0.000 2.416 359 c HA 0.601 5.179 4.570 0.014 0.000 0.355 359 c C 1.283 175.381 174.090 0.014 0.000 1.211 359 c CA -0.252 56.082 56.329 0.009 0.000 1.699 359 c CB -1.366 41.139 42.510 -0.009 0.000 2.310 359 c HN 0.643 nan 8.230 nan 0.000 0.539 360 H N 3.558 122.600 119.070 -0.047 0.000 2.317 360 H HA 0.084 4.648 4.556 0.014 0.000 0.304 360 H C 1.183 176.482 175.328 -0.048 0.000 1.067 360 H CA 1.738 57.754 56.048 -0.054 0.000 1.352 360 H CB -0.437 29.298 29.762 -0.045 0.000 1.398 360 H HN 0.896 nan 8.280 nan 0.000 0.510 367 T N -0.830 113.669 114.554 -0.091 0.000 2.893 367 T HA 0.655 5.013 4.350 0.014 0.000 0.337 367 T C -1.171 173.472 174.700 -0.095 0.000 1.587 367 T CA 0.106 62.148 62.100 -0.096 0.000 1.066 367 T CB 1.444 70.276 68.868 -0.059 0.000 1.414 367 T HN 0.744 nan 8.240 nan 0.000 0.488 368 A N 1.928 124.654 122.820 -0.157 0.000 2.292 368 A HA 0.915 5.243 4.320 0.014 0.000 0.265 368 A C 0.453 178.038 177.584 0.001 0.000 1.133 368 A CA 0.215 52.172 52.037 -0.132 0.000 0.807 368 A CB -0.135 18.607 19.000 -0.431 0.000 1.102 368 A HN 1.587 nan 8.150 nan 0.000 0.502 369 A N -1.376 121.538 122.820 0.157 0.000 2.566 369 A HA 0.659 4.988 4.320 0.014 0.000 0.292 369 A C -1.339 176.415 177.584 0.282 0.000 1.112 369 A CA -0.415 51.739 52.037 0.194 0.000 0.707 369 A CB 1.463 20.521 19.000 0.097 0.000 1.302 369 A HN 1.345 nan 8.150 nan 0.000 0.409 370 V N 1.448 121.479 119.914 0.195 0.000 2.447 370 V HA 0.505 4.633 4.120 0.014 0.000 0.292 370 V C -0.571 175.489 176.094 -0.057 0.000 1.021 370 V CA -0.295 62.047 62.300 0.070 0.000 0.850 370 V CB 1.143 33.063 31.823 0.163 0.000 1.005 370 V HN 0.948 nan 8.190 nan 0.000 0.426 371 E N 2.290 122.378 120.200 -0.188 0.000 2.288 371 E HA 0.869 5.227 4.350 0.014 0.000 0.268 371 E C -0.038 176.299 176.600 -0.439 0.000 0.885 371 E CA -0.656 55.620 56.400 -0.206 0.000 0.767 371 E CB 2.862 32.580 29.700 0.031 0.000 1.220 371 E HN 0.887 nan 8.360 nan 0.000 0.427 372 G N 1.555 109.975 108.800 -0.633 0.000 2.506 372 G HA2 0.442 4.410 3.960 0.014 0.000 0.292 372 G HA3 0.442 4.410 3.960 0.014 0.000 0.292 372 G C -2.906 171.806 174.900 -0.314 0.000 1.425 372 G CA -0.800 43.807 45.100 -0.822 0.000 0.788 372 G HN 0.383 nan 8.290 nan 0.000 0.490 373 P HA 0.767 nan 4.420 nan 0.000 0.281 373 P C -1.479 175.587 177.300 -0.391 0.000 1.264 373 P CA -0.465 62.571 63.100 -0.106 0.000 0.824 373 P CB 1.591 33.398 31.700 0.179 0.000 1.092 374 F N -1.105 118.878 119.950 0.054 0.000 2.620 374 F HA 0.457 4.993 4.527 0.014 0.000 0.320 374 F C -0.039 175.807 175.800 0.076 0.000 1.069 374 F CA -1.007 57.038 58.000 0.076 0.000 0.953 374 F CB 2.082 41.167 39.000 0.142 0.000 1.322 374 F HN -0.001 nan 8.300 nan 0.000 0.479 375 V N 1.207 121.266 119.914 0.242 0.000 2.513 375 V HA 0.766 4.894 4.120 0.014 0.000 0.299 375 V C -0.984 175.173 176.094 0.105 0.000 1.035 375 V CA 0.045 62.431 62.300 0.143 0.000 0.889 375 V CB 1.811 33.690 31.823 0.093 0.000 0.988 375 V HN 0.817 nan 8.190 nan 0.000 0.440 376 T N 7.339 121.940 114.554 0.078 0.000 3.032 376 T HA 0.491 4.849 4.350 0.014 0.000 0.312 376 T C -0.729 173.994 174.700 0.037 0.000 1.078 376 T CA -0.412 61.709 62.100 0.036 0.000 1.028 376 T CB 1.276 70.157 68.868 0.021 0.000 1.091 376 T HN 0.518 nan 8.240 nan 0.000 0.457 377 L N 2.036 123.272 121.223 0.022 0.000 2.421 377 L HA 0.425 4.773 4.340 0.014 0.000 0.263 377 L C 0.180 177.062 176.870 0.020 0.000 1.122 377 L CA -0.759 54.094 54.840 0.022 0.000 0.804 377 L CB 0.328 42.396 42.059 0.015 0.000 1.150 377 L HN 0.706 nan 8.230 nan 0.000 0.457 378 D N 1.532 121.945 120.400 0.022 0.000 2.692 378 D HA -0.233 4.416 4.640 0.014 0.000 0.233 378 D C 1.138 177.453 176.300 0.026 0.000 1.172 378 D CA 0.745 54.757 54.000 0.020 0.000 0.636 378 D CB -0.486 40.321 40.800 0.012 0.000 1.028 378 D HN 0.587 nan 8.370 nan 0.000 0.419 379 M N -0.485 119.136 119.600 0.035 0.000 2.108 379 M HA -0.186 4.302 4.480 0.014 0.000 0.261 379 M C 2.075 178.402 176.300 0.045 0.000 1.066 379 M CA 1.356 56.680 55.300 0.041 0.000 1.107 379 M CB -0.095 32.537 32.600 0.052 0.000 1.356 379 M HN -0.032 nan 8.290 nan 0.000 0.406 380 E N 0.665 120.891 120.200 0.043 0.000 2.160 380 E HA -0.183 4.175 4.350 0.014 0.000 0.195 380 E C 1.359 177.982 176.600 0.040 0.000 0.991 380 E CA 1.115 57.541 56.400 0.043 0.000 0.810 380 E CB -0.429 29.292 29.700 0.035 0.000 0.742 380 E HN 0.506 nan 8.360 nan 0.000 0.466 381 D N -0.550 119.868 120.400 0.031 0.000 2.348 381 D HA -0.084 4.564 4.640 0.014 0.000 0.216 381 D C 1.581 177.904 176.300 0.039 0.000 0.970 381 D CA 0.294 54.310 54.000 0.026 0.000 0.889 381 D CB -0.250 40.558 40.800 0.013 0.000 0.912 381 D HN 0.204 nan 8.370 nan 0.000 0.524 382 c N 0.880 119.509 118.600 0.050 0.000 2.456 382 c HA 0.145 4.723 4.570 0.014 0.000 0.279 382 c C 1.689 175.842 174.090 0.104 0.000 1.427 382 c CA -0.209 56.159 56.329 0.065 0.000 1.778 382 c CB -1.012 41.541 42.510 0.072 0.000 1.842 382 c HN 0.226 nan 8.230 nan 0.000 0.531 383 G N -0.972 107.890 108.800 0.104 0.000 2.442 383 G HA2 0.355 4.323 3.960 0.014 0.000 0.249 383 G HA3 0.355 4.323 3.960 0.014 0.000 0.249 383 G C -0.859 174.146 174.900 0.175 0.000 1.263 383 G CA 0.023 45.208 45.100 0.141 0.000 0.846 383 G HN 0.406 nan 8.290 nan 0.000 0.555 384 Y N 2.344 122.702 120.300 0.096 0.000 2.299 384 Y HA 0.407 4.965 4.550 0.014 0.000 0.326 384 Y C 0.305 176.258 175.900 0.089 0.000 1.164 384 Y CA -0.674 57.490 58.100 0.108 0.000 1.234 384 Y CB 0.913 39.475 38.460 0.171 0.000 1.219 384 Y HN 0.498 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.255 118.700 -0.742 0.000 1.763 385 N HA 0.000 4.748 4.740 0.014 0.000 0.220 385 N CA 0.000 52.710 53.050 -0.567 0.000 0.885 385 N CB 0.000 38.323 38.487 -0.274 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667