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 3ht4_1_B DATA FIRST_RESID 9 DATA SEQUENCE EKIAPIVKEV ESQITEVHKR ADEVIESNQF RVLESFGKHK ISDSHFIPTT DATA SEQUENCE GYGYDDIGRD TLEKVYADVF GAEAGLVRPQ IISGTHAIST ALFGILRPGD DATA SEQUENCE ELLYITGKPY DTLEEIVGVR GKGVGSFKEY NIGYNAVPLT EGGLVDFEAV DATA SEQUENCE AAAIHSNTKX IGIQRSKGYA TRPSFTISQI KEXIAFVKEI KPDVVVFVDN DATA SEQUENCE CYGEFIEEQE PCHVGADLXA GSLIKNPGGG IVKTGGYIVG KEQYVEACAY DATA SEQUENCE RLTSPGIGAE AGASLYSLQE XYQGFFLAPH VAGQALKGAI FTAAFLEKLG DATA SEQUENCE XNTSPAWNAP RTDLIQSVQF DDKDRXIAFC QAIQYASPIN SHFTPYANYX DATA SEQUENCE PGYEDDVIXA AGTFIQGASI ELSADGPIRP PYVAYVQGGL TYSHVKIAIC DATA SEQUENCE SAIDELI 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.619 176.600 0.032 0.000 1.382 9 E CA 0.000 56.415 56.400 0.025 0.000 0.976 9 E CB 0.000 29.716 29.700 0.026 0.000 0.812 10 K N 0.491 120.914 120.400 0.038 0.000 2.116 10 K HA 0.166 4.487 4.320 0.001 0.000 0.203 10 K C 1.918 178.558 176.600 0.067 0.000 1.052 10 K CA 1.666 57.980 56.287 0.045 0.000 0.952 10 K CB -0.283 32.242 32.500 0.041 0.000 0.729 10 K HN 0.566 nan 8.250 nan 0.000 0.446 11 I N -0.118 120.501 120.570 0.082 0.000 2.406 11 I HA -0.081 4.090 4.170 0.001 0.000 0.249 11 I C 1.913 178.092 176.117 0.103 0.000 1.122 11 I CA 1.123 62.500 61.300 0.130 0.000 1.431 11 I CB -0.219 37.873 38.000 0.154 0.000 1.087 11 I HN 0.250 nan 8.210 nan 0.000 0.424 12 A N 1.953 124.809 122.820 0.060 0.000 1.884 12 A HA -0.178 4.143 4.320 0.001 0.000 0.219 12 A C -0.074 177.529 177.584 0.031 0.000 1.197 12 A CA 2.308 54.365 52.037 0.033 0.000 0.637 12 A CB -2.254 16.759 19.000 0.022 0.000 0.827 12 A HN 0.396 nan 8.150 nan 0.000 0.450 13 P HA -0.056 nan 4.420 nan 0.000 0.222 13 P C 1.096 178.421 177.300 0.042 0.000 1.147 13 P CA 0.869 63.989 63.100 0.033 0.000 0.790 13 P CB -0.065 31.655 31.700 0.033 0.000 0.780 14 I N -1.232 119.381 120.570 0.073 0.000 2.494 14 I HA -0.104 4.067 4.170 0.001 0.000 0.250 14 I C 2.290 178.451 176.117 0.074 0.000 1.112 14 I CA 0.670 62.031 61.300 0.102 0.000 1.438 14 I CB -0.853 37.261 38.000 0.190 0.000 1.111 14 I HN -0.160 nan 8.210 nan 0.000 0.431 15 V N -0.260 119.665 119.914 0.018 0.000 2.490 15 V HA -0.221 3.899 4.120 0.001 0.000 0.250 15 V C 2.474 178.567 176.094 -0.001 0.000 1.061 15 V CA 1.851 64.116 62.300 -0.057 0.000 1.064 15 V CB -0.900 30.838 31.823 -0.142 0.000 0.670 15 V HN 0.310 nan 8.190 nan 0.000 0.461 16 K N 1.087 121.486 120.400 -0.002 0.000 2.152 16 K HA -0.239 4.082 4.320 0.001 0.000 0.206 16 K C 2.222 178.819 176.600 -0.005 0.000 1.048 16 K CA 2.215 58.499 56.287 -0.005 0.000 0.933 16 K CB -0.293 32.207 32.500 0.000 0.000 0.721 16 K HN 0.805 nan 8.250 nan 0.000 0.447 17 E N -0.870 119.332 120.200 0.003 0.000 2.127 17 E HA -0.068 4.283 4.350 0.001 0.000 0.191 17 E C 1.681 178.257 176.600 -0.040 0.000 0.964 17 E CA 0.636 57.029 56.400 -0.012 0.000 0.832 17 E CB 0.223 29.925 29.700 0.002 0.000 0.790 17 E HN 0.103 nan 8.360 nan 0.000 0.465 18 V N 1.518 121.419 119.914 -0.023 0.000 2.295 18 V HA -0.239 3.882 4.120 0.001 0.000 0.246 18 V C 2.201 178.254 176.094 -0.068 0.000 1.049 18 V CA 2.205 64.460 62.300 -0.076 0.000 1.024 18 V CB -0.558 31.230 31.823 -0.058 0.000 0.648 18 V HN 0.282 nan 8.190 nan 0.000 0.447 19 E N -0.138 120.084 120.200 0.037 0.000 2.110 19 E HA -0.197 4.153 4.350 0.001 0.000 0.193 19 E C 2.365 178.911 176.600 -0.090 0.000 0.988 19 E CA 1.356 57.740 56.400 -0.026 0.000 0.804 19 E CB -0.184 29.506 29.700 -0.017 0.000 0.745 19 E HN 0.516 nan 8.360 nan 0.000 0.458 20 S N -0.149 115.508 115.700 -0.071 0.000 2.481 20 S HA -0.148 4.323 4.470 0.001 0.000 0.231 20 S C 1.847 176.386 174.600 -0.102 0.000 0.996 20 S CA 0.939 59.097 58.200 -0.069 0.000 0.942 20 S CB 0.016 63.190 63.200 -0.043 0.000 0.768 20 S HN 0.266 nan 8.310 nan 0.000 0.520 21 Q N 0.609 120.309 119.800 -0.167 0.000 2.123 21 Q HA 0.042 4.383 4.340 0.001 0.000 0.196 21 Q C 1.953 177.748 176.000 -0.341 0.000 0.958 21 Q CA 1.472 57.123 55.803 -0.252 0.000 0.841 21 Q CB -0.130 28.389 28.738 -0.366 0.000 0.915 21 Q HN 0.851 nan 8.270 nan 0.000 0.455 22 I N -2.681 117.645 120.570 -0.405 0.000 3.793 22 I HA 0.126 4.296 4.170 0.001 0.000 0.315 22 I C 1.291 177.273 176.117 -0.225 0.000 1.275 22 I CA 0.240 61.285 61.300 -0.426 0.000 1.214 22 I CB -0.186 37.474 38.000 -0.567 0.000 1.018 22 I HN -0.067 nan 8.210 nan 0.000 0.439 23 T N 1.689 116.151 114.554 -0.153 0.000 2.653 23 T HA -0.237 4.114 4.350 0.001 0.000 0.267 23 T C 1.719 176.443 174.700 0.039 0.000 1.037 23 T CA 2.292 64.372 62.100 -0.034 0.000 1.159 23 T CB -0.324 68.529 68.868 -0.025 0.000 0.859 23 T HN 0.499 nan 8.240 nan 0.000 0.449 24 E N 0.437 120.664 120.200 0.045 0.000 2.033 24 E HA -0.131 4.219 4.350 0.001 0.000 0.199 24 E C 2.595 179.267 176.600 0.119 0.000 1.011 24 E CA 1.751 58.202 56.400 0.085 0.000 0.815 24 E CB -0.546 29.220 29.700 0.111 0.000 0.755 24 E HN 0.552 nan 8.360 nan 0.000 0.451 25 V N -0.805 119.210 119.914 0.169 0.000 2.809 25 V HA -0.149 3.971 4.120 0.001 0.000 0.256 25 V C 2.130 178.366 176.094 0.236 0.000 1.080 25 V CA 1.437 63.858 62.300 0.202 0.000 1.102 25 V CB -0.921 31.070 31.823 0.279 0.000 0.705 25 V HN 0.243 nan 8.190 nan 0.000 0.475 26 H N 0.813 119.923 119.070 0.067 0.000 2.276 26 H HA -0.073 4.484 4.556 0.001 0.000 0.301 26 H C 2.352 177.673 175.328 -0.012 0.000 1.073 26 H CA 1.492 57.548 56.048 0.013 0.000 1.311 26 H CB 0.152 29.892 29.762 -0.037 0.000 1.379 26 H HN 0.251 nan 8.280 nan 0.000 0.494 27 K N 0.744 121.216 120.400 0.119 0.000 2.127 27 K HA -0.205 4.116 4.320 0.001 0.000 0.208 27 K C 2.102 178.723 176.600 0.034 0.000 1.047 27 K CA 0.896 57.208 56.287 0.042 0.000 0.927 27 K CB -0.312 32.209 32.500 0.035 0.000 0.716 27 K HN 0.339 nan 8.250 nan 0.000 0.450 28 R N 0.489 121.028 120.500 0.064 0.000 2.073 28 R HA -0.028 4.313 4.340 0.001 0.000 0.229 28 R C 2.229 178.556 176.300 0.045 0.000 1.120 28 R CA 1.142 57.275 56.100 0.055 0.000 0.967 28 R CB -0.172 30.173 30.300 0.074 0.000 0.862 28 R HN 0.166 nan 8.270 nan 0.000 0.436 29 A N 1.673 124.526 122.820 0.055 0.000 1.917 29 A HA -0.209 4.111 4.320 0.001 0.000 0.219 29 A C 1.662 179.248 177.584 0.003 0.000 1.182 29 A CA 1.958 54.017 52.037 0.036 0.000 0.633 29 A CB -0.611 18.408 19.000 0.032 0.000 0.819 29 A HN 0.404 nan 8.150 nan 0.000 0.448 30 D N -0.512 119.876 120.400 -0.021 0.000 2.190 30 D HA -0.173 4.468 4.640 0.001 0.000 0.200 30 D C 1.815 178.099 176.300 -0.027 0.000 0.992 30 D CA 1.526 55.504 54.000 -0.036 0.000 0.854 30 D CB -0.180 40.589 40.800 -0.051 0.000 0.936 30 D HN 0.693 nan 8.370 nan 0.000 0.462 31 E N 0.243 120.437 120.200 -0.011 0.000 2.008 31 E HA -0.126 4.224 4.350 0.001 0.000 0.191 31 E C 2.401 179.002 176.600 0.002 0.000 0.986 31 E CA 0.923 57.318 56.400 -0.010 0.000 0.807 31 E CB -0.047 29.655 29.700 0.004 0.000 0.766 31 E HN 0.151 nan 8.360 nan 0.000 0.450 32 V N 0.363 120.290 119.914 0.023 0.000 2.660 32 V HA -0.250 3.870 4.120 0.001 0.000 0.257 32 V C 1.874 177.990 176.094 0.037 0.000 1.088 32 V CA 1.503 63.829 62.300 0.043 0.000 1.106 32 V CB -0.606 31.254 31.823 0.061 0.000 0.686 32 V HN 0.229 nan 8.190 nan 0.000 0.481 33 I N 0.386 120.962 120.570 0.009 0.000 2.133 33 I HA -0.183 3.987 4.170 0.001 0.000 0.238 33 I C 2.694 178.778 176.117 -0.055 0.000 1.074 33 I CA 2.177 63.463 61.300 -0.024 0.000 1.342 33 I CB -0.506 37.481 38.000 -0.021 0.000 1.053 33 I HN 0.443 nan 8.210 nan 0.000 0.404 34 E N 0.744 120.910 120.200 -0.057 0.000 2.021 34 E HA -0.315 4.035 4.350 0.001 0.000 0.200 34 E C 2.267 178.849 176.600 -0.029 0.000 1.015 34 E CA 2.176 58.526 56.400 -0.083 0.000 0.824 34 E CB -0.127 29.509 29.700 -0.105 0.000 0.762 34 E HN 0.305 nan 8.360 nan 0.000 0.454 35 S N 0.370 116.077 115.700 0.012 0.000 2.389 35 S HA -0.264 4.206 4.470 0.001 0.000 0.229 35 S C 1.847 176.509 174.600 0.104 0.000 1.048 35 S CA 1.924 60.177 58.200 0.089 0.000 1.117 35 S CB -0.567 62.677 63.200 0.073 0.000 1.020 35 S HN 0.347 nan 8.310 nan 0.000 0.430 36 N N 0.760 119.495 118.700 0.060 0.000 2.104 36 N HA -0.143 4.598 4.740 0.001 0.000 0.190 36 N C 1.879 177.320 175.510 -0.116 0.000 1.024 36 N CA 1.550 54.622 53.050 0.037 0.000 0.853 36 N CB -0.730 37.792 38.487 0.057 0.000 1.008 36 N HN 0.610 nan 8.380 nan 0.000 0.424 37 Q N 0.142 119.859 119.800 -0.138 0.000 2.050 37 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 37 Q C 1.981 177.981 176.000 0.001 0.000 0.980 37 Q CA 1.277 56.965 55.803 -0.192 0.000 0.840 37 Q CB -0.482 28.127 28.738 -0.215 0.000 0.898 37 Q HN 0.417 nan 8.270 nan 0.000 0.424 38 F N 0.369 120.260 119.950 -0.099 0.000 2.043 38 F HA -0.335 4.193 4.527 0.001 0.000 0.297 38 F C 2.592 178.384 175.800 -0.014 0.000 1.121 38 F CA 1.564 59.539 58.000 -0.042 0.000 1.199 38 F CB -0.127 38.858 39.000 -0.025 0.000 0.968 38 F HN 0.108 nan 8.300 nan 0.000 0.478 39 R N 0.235 120.783 120.500 0.081 0.000 2.113 39 R HA -0.227 4.114 4.340 0.001 0.000 0.244 39 R C 1.949 178.263 176.300 0.025 0.000 1.142 39 R CA 2.295 58.399 56.100 0.006 0.000 0.953 39 R CB -0.700 29.648 30.300 0.080 0.000 0.860 39 R HN 0.255 nan 8.270 nan 0.000 0.438 40 V N 1.265 121.167 119.914 -0.019 0.000 2.282 40 V HA -0.287 3.833 4.120 0.001 0.000 0.249 40 V C 2.322 178.445 176.094 0.047 0.000 1.057 40 V CA 1.901 64.170 62.300 -0.052 0.000 1.032 40 V CB -0.641 30.983 31.823 -0.332 0.000 0.645 40 V HN 0.361 nan 8.190 nan 0.000 0.447 41 L N -0.019 121.228 121.223 0.040 0.000 2.083 41 L HA -0.137 4.203 4.340 0.001 0.000 0.209 41 L C 2.497 179.424 176.870 0.096 0.000 1.083 41 L CA 1.900 56.789 54.840 0.083 0.000 0.752 41 L CB -0.642 41.519 42.059 0.171 0.000 0.899 41 L HN 0.286 nan 8.230 nan 0.000 0.433 42 E N -1.099 119.108 120.200 0.012 0.000 2.152 42 E HA -0.166 4.185 4.350 0.001 0.000 0.192 42 E C 2.298 178.945 176.600 0.079 0.000 0.983 42 E CA 1.137 57.519 56.400 -0.030 0.000 0.818 42 E CB -0.164 29.432 29.700 -0.174 0.000 0.758 42 E HN 0.543 nan 8.360 nan 0.000 0.467 43 S N -0.018 115.795 115.700 0.189 0.000 2.355 43 S HA -0.113 4.357 4.470 0.001 0.000 0.222 43 S C 1.828 176.674 174.600 0.411 0.000 1.031 43 S CA 0.634 59.025 58.200 0.319 0.000 0.993 43 S CB -0.221 63.211 63.200 0.386 0.000 0.859 43 S HN 0.081 nan 8.310 nan 0.000 0.453 44 F N 2.138 122.177 119.950 0.148 0.000 2.091 44 F HA 0.021 4.549 4.527 0.002 0.000 0.299 44 F C 2.654 178.474 175.800 0.033 0.000 1.103 44 F CA 1.094 59.148 58.000 0.091 0.000 1.228 44 F CB -1.321 37.697 39.000 0.031 0.000 0.984 44 F HN 0.349 nan 8.300 nan 0.000 0.477 45 G N -0.724 108.197 108.800 0.201 0.000 2.459 45 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 45 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 45 G C 1.808 176.716 174.900 0.014 0.000 1.183 45 G CA 0.921 46.066 45.100 0.075 0.000 0.776 45 G HN 0.264 nan 8.290 nan 0.000 0.552 46 K N -0.089 120.299 120.400 -0.021 0.000 2.211 46 K HA -0.099 4.222 4.320 0.001 0.000 0.203 46 K C 1.570 178.009 176.600 -0.270 0.000 1.050 46 K CA 0.903 57.094 56.287 -0.160 0.000 0.945 46 K CB -0.175 32.187 32.500 -0.231 0.000 0.732 46 K HN 0.418 nan 8.250 nan 0.000 0.451 47 H N 0.684 119.741 119.070 -0.020 0.000 2.586 47 H HA 0.136 4.692 4.556 0.001 0.000 0.273 47 H C -0.225 175.049 175.328 -0.091 0.000 0.997 47 H CA 0.115 56.127 56.048 -0.061 0.000 1.177 47 H CB 0.446 30.146 29.762 -0.105 0.000 1.471 47 H HN 0.115 nan 8.280 nan 0.000 0.538 48 K N 1.546 121.951 120.400 0.008 0.000 3.311 48 K HA -0.152 4.169 4.320 0.001 0.000 0.270 48 K C 0.441 177.015 176.600 -0.044 0.000 0.927 48 K CA 0.236 56.518 56.287 -0.007 0.000 0.706 48 K CB -1.520 30.988 32.500 0.013 0.000 1.418 48 K HN 0.370 nan 8.250 nan 0.000 0.459 49 I N -0.903 119.544 120.570 -0.203 0.000 2.598 49 I HA 0.185 4.356 4.170 0.001 0.000 0.284 49 I C 0.375 176.347 176.117 -0.242 0.000 1.140 49 I CA 0.592 61.601 61.300 -0.485 0.000 1.420 49 I CB 1.205 38.694 38.000 -0.852 0.000 1.387 49 I HN 0.247 nan 8.210 nan 0.000 0.553 50 S N 4.576 120.269 115.700 -0.012 0.000 2.638 50 S HA 0.362 4.832 4.470 0.001 0.000 0.302 50 S C 0.947 175.240 174.600 -0.512 0.000 1.096 50 S CA -0.269 57.815 58.200 -0.194 0.000 0.953 50 S CB 1.721 64.845 63.200 -0.127 0.000 1.107 50 S HN 0.736 nan 8.310 nan 0.000 0.503 51 D N 1.911 121.952 120.400 -0.599 0.000 2.271 51 D HA -0.181 4.459 4.640 0.001 0.000 0.207 51 D C 1.898 177.903 176.300 -0.492 0.000 0.983 51 D CA 1.478 54.975 54.000 -0.838 0.000 0.878 51 D CB -0.877 39.813 40.800 -0.183 0.000 0.920 51 D HN 0.610 nan 8.370 nan 0.000 0.479 52 S N 0.648 116.145 115.700 -0.339 0.000 2.441 52 S HA -0.286 4.185 4.470 0.001 0.000 0.242 52 S C 1.652 176.047 174.600 -0.341 0.000 1.018 52 S CA 1.297 59.324 58.200 -0.288 0.000 0.988 52 S CB -0.902 62.111 63.200 -0.313 0.000 0.778 52 S HN 0.450 nan 8.310 nan 0.000 0.498 53 H N -0.367 118.476 119.070 -0.378 0.000 2.535 53 H HA 0.270 4.828 4.556 0.002 0.000 0.273 53 H C 0.789 176.132 175.328 0.026 0.000 0.983 53 H CA 1.001 56.908 56.048 -0.236 0.000 1.238 53 H CB -0.159 29.336 29.762 -0.446 0.000 1.412 53 H HN 0.455 nan 8.280 nan 0.000 0.562 54 F N 0.319 120.328 119.950 0.098 0.000 2.802 54 F HA 0.052 4.580 4.527 0.001 0.000 0.300 54 F C 0.373 176.240 175.800 0.112 0.000 1.168 54 F CA -0.476 57.603 58.000 0.133 0.000 1.433 54 F CB -0.533 38.521 39.000 0.090 0.000 1.115 54 F HN 0.032 nan 8.300 nan 0.000 0.582 55 I N 2.766 123.460 120.570 0.206 0.000 2.533 55 I HA 0.139 4.309 4.170 0.001 0.000 0.284 55 I C -1.999 174.199 176.117 0.135 0.000 1.109 55 I CA -3.561 57.820 61.300 0.135 0.000 1.412 55 I CB -0.274 37.754 38.000 0.046 0.000 1.396 55 I HN -0.156 nan 8.210 nan 0.000 0.543 56 P HA 0.267 nan 4.420 nan 0.000 0.274 56 P C -0.394 176.926 177.300 0.034 0.000 1.231 56 P CA -0.259 62.895 63.100 0.090 0.000 0.790 56 P CB 0.652 32.429 31.700 0.129 0.000 0.951 57 T N -1.826 112.721 114.554 -0.012 0.000 2.908 57 T HA 0.791 5.142 4.350 0.001 0.000 0.290 57 T C -0.244 174.413 174.700 -0.071 0.000 1.034 57 T CA -0.556 61.530 62.100 -0.022 0.000 1.010 57 T CB 1.320 70.185 68.868 -0.005 0.000 1.068 57 T HN 0.466 nan 8.240 nan 0.000 0.481 58 T N -1.695 112.823 114.554 -0.061 0.000 2.858 58 T HA 0.809 5.159 4.350 0.001 0.000 0.285 58 T C 1.095 175.739 174.700 -0.093 0.000 1.052 58 T CA -0.108 61.938 62.100 -0.091 0.000 1.009 58 T CB 0.968 69.788 68.868 -0.080 0.000 1.241 58 T HN 1.878 nan 8.240 nan 0.000 0.542 59 G N 0.562 109.284 108.800 -0.130 0.000 2.629 59 G HA2 -0.354 3.606 3.960 0.001 0.000 0.313 59 G HA3 -0.354 3.606 3.960 0.001 0.000 0.313 59 G C 0.539 175.320 174.900 -0.197 0.000 1.217 59 G CA 1.007 45.985 45.100 -0.204 0.000 0.994 59 G HN 0.840 nan 8.290 nan 0.000 0.549 60 Y N 2.175 122.371 120.300 -0.174 0.000 2.293 60 Y HA 0.253 4.803 4.550 0.000 0.000 0.291 60 Y C 2.625 178.248 175.900 -0.461 0.000 1.137 60 Y CA 1.752 59.629 58.100 -0.371 0.000 1.202 60 Y CB -0.710 37.446 38.460 -0.507 0.000 0.990 60 Y HN 1.876 nan 8.280 nan 0.000 0.537 61 G N -0.329 108.394 108.800 -0.128 0.000 2.333 61 G HA2 -0.307 3.654 3.960 0.001 0.000 0.296 61 G HA3 -0.307 3.654 3.960 0.001 0.000 0.296 61 G C -0.728 174.105 174.900 -0.112 0.000 1.059 61 G CA -0.228 44.810 45.100 -0.103 0.000 1.050 61 G HN 0.248 nan 8.290 nan 0.000 0.508 62 Y N 0.134 120.478 120.300 0.072 0.000 2.310 62 Y HA 0.440 4.991 4.550 0.000 0.000 0.326 62 Y C 1.210 177.123 175.900 0.023 0.000 1.151 62 Y CA -0.768 57.352 58.100 0.034 0.000 1.195 62 Y CB 1.138 39.614 38.460 0.027 0.000 1.210 62 Y HN 0.468 nan 8.280 nan 0.000 0.483 63 D N 0.850 121.364 120.400 0.191 0.000 2.846 63 D HA -0.188 4.452 4.640 0.001 0.000 0.231 63 D C -1.023 175.318 176.300 0.068 0.000 1.102 63 D CA 0.328 54.387 54.000 0.098 0.000 0.744 63 D CB -0.931 39.918 40.800 0.081 0.000 1.092 63 D HN 0.544 nan 8.370 nan 0.000 0.437 64 D N 1.151 121.591 120.400 0.067 0.000 2.524 64 D HA 0.155 4.796 4.640 0.001 0.000 0.222 64 D C 1.796 178.131 176.300 0.058 0.000 1.142 64 D CA -0.558 53.474 54.000 0.052 0.000 0.973 64 D CB 0.122 40.947 40.800 0.042 0.000 1.025 64 D HN 0.163 nan 8.370 nan 0.000 0.519 65 I N 1.425 122.024 120.570 0.048 0.000 2.335 65 I HA -0.142 4.029 4.170 0.001 0.000 0.251 65 I C 2.206 178.435 176.117 0.187 0.000 1.129 65 I CA 0.821 62.163 61.300 0.070 0.000 1.402 65 I CB -1.065 36.928 38.000 -0.010 0.000 1.069 65 I HN 0.335 nan 8.210 nan 0.000 0.424 66 G N 1.023 109.941 108.800 0.196 0.000 2.433 66 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 66 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 66 G C 1.917 176.942 174.900 0.208 0.000 1.186 66 G CA 0.703 46.009 45.100 0.343 0.000 0.779 66 G HN 0.290 nan 8.290 nan 0.000 0.543 67 R N 0.297 120.854 120.500 0.095 0.000 2.070 67 R HA -0.098 4.243 4.340 0.001 0.000 0.232 67 R C 2.232 178.515 176.300 -0.028 0.000 1.138 67 R CA 1.942 58.042 56.100 0.000 0.000 0.936 67 R CB -0.425 29.871 30.300 -0.006 0.000 0.839 67 R HN 0.232 nan 8.270 nan 0.000 0.429 68 D N -1.068 119.337 120.400 0.008 0.000 2.182 68 D HA -0.144 4.497 4.640 0.001 0.000 0.201 68 D C 1.655 177.938 176.300 -0.028 0.000 0.986 68 D CA 1.598 55.594 54.000 -0.007 0.000 0.847 68 D CB -0.081 40.731 40.800 0.019 0.000 0.942 68 D HN 0.267 nan 8.370 nan 0.000 0.467 69 T N -0.873 113.682 114.554 0.003 0.000 3.009 69 T HA -0.008 4.343 4.350 0.001 0.000 0.258 69 T C 1.643 176.241 174.700 -0.170 0.000 1.063 69 T CA 0.045 62.112 62.100 -0.055 0.000 1.139 69 T CB -0.173 68.718 68.868 0.038 0.000 0.890 69 T HN -0.035 nan 8.240 nan 0.000 0.471 70 L N 1.643 122.772 121.223 -0.157 0.000 2.083 70 L HA 0.087 4.428 4.340 0.001 0.000 0.209 70 L C 2.237 178.930 176.870 -0.296 0.000 1.083 70 L CA 1.879 56.506 54.840 -0.355 0.000 0.752 70 L CB -0.652 41.045 42.059 -0.604 0.000 0.899 70 L HN 0.361 nan 8.230 nan 0.000 0.433 71 E N -0.731 119.328 120.200 -0.234 0.000 2.106 71 E HA -0.206 4.144 4.350 0.001 0.000 0.192 71 E C 1.909 178.438 176.600 -0.119 0.000 0.984 71 E CA 1.026 57.317 56.400 -0.182 0.000 0.806 71 E CB -0.099 29.526 29.700 -0.123 0.000 0.750 71 E HN 0.490 nan 8.360 nan 0.000 0.458 72 K N 0.570 120.880 120.400 -0.150 0.000 2.432 72 K HA 0.011 4.332 4.320 0.001 0.000 0.196 72 K C 1.951 178.380 176.600 -0.285 0.000 1.038 72 K CA 0.148 56.343 56.287 -0.154 0.000 0.986 72 K CB 0.378 32.801 32.500 -0.128 0.000 0.782 72 K HN -0.033 nan 8.250 nan 0.000 0.485 73 V N 0.420 120.132 119.914 -0.337 0.000 2.249 73 V HA -0.226 3.894 4.120 0.001 0.000 0.239 73 V C 1.674 177.746 176.094 -0.037 0.000 1.038 73 V CA 1.466 63.621 62.300 -0.242 0.000 1.005 73 V CB -0.440 31.264 31.823 -0.198 0.000 0.646 73 V HN 0.155 nan 8.190 nan 0.000 0.455 74 Y N 0.952 121.025 120.300 -0.379 0.000 2.029 74 Y HA -0.385 4.165 4.550 0.001 0.000 0.269 74 Y C 2.547 178.296 175.900 -0.252 0.000 1.201 74 Y CA 2.195 59.964 58.100 -0.552 0.000 1.115 74 Y CB -1.228 36.857 38.460 -0.625 0.000 0.945 74 Y HN 0.255 nan 8.280 nan 0.000 0.497 75 A N -0.393 122.472 122.820 0.075 0.000 1.940 75 A HA -0.263 4.058 4.320 0.001 0.000 0.219 75 A C 2.037 179.684 177.584 0.106 0.000 1.176 75 A CA 1.991 54.101 52.037 0.122 0.000 0.631 75 A CB -0.971 18.084 19.000 0.091 0.000 0.814 75 A HN 0.520 nan 8.150 nan 0.000 0.446 76 D N -0.112 120.349 120.400 0.101 0.000 2.103 76 D HA -0.149 4.492 4.640 0.001 0.000 0.190 76 D C 1.900 178.292 176.300 0.152 0.000 0.997 76 D CA 2.066 56.157 54.000 0.152 0.000 0.833 76 D CB -0.310 40.637 40.800 0.245 0.000 0.961 76 D HN 0.177 nan 8.370 nan 0.000 0.447 77 V N 0.075 120.069 119.914 0.134 0.000 2.295 77 V HA -0.193 3.928 4.120 0.001 0.000 0.246 77 V C 2.140 178.341 176.094 0.178 0.000 1.049 77 V CA 1.224 63.623 62.300 0.165 0.000 1.024 77 V CB -0.769 31.151 31.823 0.162 0.000 0.648 77 V HN 0.146 nan 8.190 nan 0.000 0.447 78 F N 1.223 121.211 119.950 0.064 0.000 2.771 78 F HA 0.326 4.854 4.527 0.001 0.000 0.299 78 F C 1.959 177.538 175.800 -0.368 0.000 1.177 78 F CA 0.394 58.322 58.000 -0.118 0.000 1.450 78 F CB -1.010 37.955 39.000 -0.058 0.000 1.114 78 F HN 0.349 nan 8.300 nan 0.000 0.587 79 G N -0.279 108.409 108.800 -0.187 0.000 2.141 79 G HA2 -0.053 3.908 3.960 0.001 0.000 0.242 79 G HA3 -0.053 3.908 3.960 0.001 0.000 0.242 79 G C 0.315 175.160 174.900 -0.093 0.000 0.982 79 G CA 0.043 44.905 45.100 -0.398 0.000 0.662 79 G HN 0.701 nan 8.290 nan 0.000 0.527 80 A N -0.589 122.242 122.820 0.018 0.000 2.299 80 A HA 0.848 5.168 4.320 0.001 0.000 0.332 80 A C 0.956 178.585 177.584 0.075 0.000 1.131 80 A CA 0.379 52.451 52.037 0.060 0.000 0.844 80 A CB 0.809 19.871 19.000 0.102 0.000 1.251 80 A HN 0.283 nan 8.150 nan 0.000 0.486 81 E N 0.084 120.327 120.200 0.071 0.000 2.170 81 E HA 0.252 4.602 4.350 0.001 0.000 0.191 81 E C 0.564 177.199 176.600 0.060 0.000 0.981 81 E CA 0.984 57.422 56.400 0.063 0.000 0.830 81 E CB 0.126 29.855 29.700 0.048 0.000 0.775 81 E HN 0.663 nan 8.360 nan 0.000 0.470 82 A N 1.009 123.869 122.820 0.066 0.000 2.435 82 A HA 0.699 5.019 4.320 0.001 0.000 0.304 82 A C -0.447 177.181 177.584 0.073 0.000 1.064 82 A CA -0.274 51.796 52.037 0.054 0.000 0.727 82 A CB 2.027 21.051 19.000 0.041 0.000 1.284 82 A HN 0.117 nan 8.150 nan 0.000 0.415 83 G N -0.263 108.565 108.800 0.047 0.000 2.617 83 G HA2 0.582 4.542 3.960 0.001 0.000 0.306 83 G HA3 0.582 4.542 3.960 0.001 0.000 0.306 83 G C -1.709 173.196 174.900 0.008 0.000 1.360 83 G CA -0.351 44.781 45.100 0.053 0.000 0.983 83 G HN 0.913 nan 8.290 nan 0.000 0.496 84 L N 3.400 124.638 121.223 0.025 0.000 2.488 84 L HA 0.468 4.809 4.340 0.001 0.000 0.250 84 L C -0.349 176.507 176.870 -0.023 0.000 1.280 84 L CA -0.712 54.120 54.840 -0.013 0.000 0.929 84 L CB 1.510 43.569 42.059 -0.001 0.000 1.200 84 L HN 0.403 nan 8.230 nan 0.000 0.495 85 V N 4.934 124.780 119.914 -0.113 0.000 2.257 85 V HA 0.625 4.746 4.120 0.001 0.000 0.269 85 V C -0.412 175.569 176.094 -0.188 0.000 1.040 85 V CA -0.226 61.967 62.300 -0.178 0.000 0.813 85 V CB 0.447 31.977 31.823 -0.490 0.000 1.065 85 V HN 0.687 nan 8.190 nan 0.000 0.457 86 R N 4.469 124.913 120.500 -0.092 0.000 2.854 86 R HA 0.673 5.014 4.340 0.001 0.000 0.271 86 R C -2.522 173.758 176.300 -0.032 0.000 0.994 86 R CA -2.079 53.977 56.100 -0.072 0.000 0.945 86 R CB 1.018 31.288 30.300 -0.051 0.000 1.194 86 R HN 0.211 nan 8.270 nan 0.000 0.476 87 P HA -0.162 nan 4.420 nan 0.000 0.216 87 P C 0.680 177.986 177.300 0.011 0.000 1.150 87 P CA 1.181 64.278 63.100 -0.005 0.000 0.837 87 P CB 0.244 31.937 31.700 -0.011 0.000 0.786 88 Q N 0.330 120.135 119.800 0.007 0.000 1.978 88 Q HA -0.168 4.173 4.340 0.001 0.000 0.211 88 Q C 0.780 176.822 176.000 0.069 0.000 1.013 88 Q CA 1.078 56.895 55.803 0.024 0.000 0.869 88 Q CB -1.759 26.994 28.738 0.025 0.000 0.953 88 Q HN 0.281 nan 8.270 nan 0.000 0.415 89 I N 2.431 123.073 120.570 0.119 0.000 3.247 89 I HA -0.198 3.973 4.170 0.001 0.000 0.309 89 I C 1.372 177.596 176.117 0.179 0.000 1.246 89 I CA 0.206 61.649 61.300 0.239 0.000 1.384 89 I CB -0.478 37.598 38.000 0.127 0.000 1.401 89 I HN 0.324 nan 8.210 nan 0.000 0.520 90 I N 2.823 123.490 120.570 0.163 0.000 2.480 90 I HA -0.001 4.169 4.170 0.001 0.000 0.251 90 I C 1.168 177.327 176.117 0.069 0.000 1.124 90 I CA 0.633 61.944 61.300 0.019 0.000 1.444 90 I CB -0.153 37.766 38.000 -0.135 0.000 1.098 90 I HN 0.712 nan 8.210 nan 0.000 0.428 91 S N -0.341 115.438 115.700 0.132 0.000 2.843 91 S HA 0.590 5.061 4.470 0.001 0.000 0.301 91 S C 0.634 175.303 174.600 0.116 0.000 1.206 91 S CA -0.194 58.075 58.200 0.115 0.000 0.875 91 S CB 0.827 64.089 63.200 0.104 0.000 1.248 91 S HN 0.149 nan 8.310 nan 0.000 0.555 92 G N -0.111 108.736 108.800 0.078 0.000 2.603 92 G HA2 0.179 4.140 3.960 0.001 0.000 0.214 92 G HA3 0.179 4.140 3.960 0.001 0.000 0.214 92 G C 0.910 175.852 174.900 0.070 0.000 1.140 92 G CA 0.963 46.075 45.100 0.021 0.000 0.800 92 G HN 0.662 nan 8.290 nan 0.000 0.533 93 T N -0.162 114.480 114.554 0.147 0.000 2.851 93 T HA -0.023 4.328 4.350 0.001 0.000 0.262 93 T C 2.038 176.859 174.700 0.202 0.000 1.043 93 T CA 1.143 63.373 62.100 0.216 0.000 1.140 93 T CB -0.214 68.808 68.868 0.256 0.000 0.872 93 T HN 0.395 nan 8.240 nan 0.000 0.446 94 H N 1.814 120.935 119.070 0.084 0.000 2.352 94 H HA 0.046 4.602 4.556 0.001 0.000 0.299 94 H C 2.181 177.546 175.328 0.062 0.000 1.097 94 H CA 1.642 57.730 56.048 0.067 0.000 1.311 94 H CB -0.541 29.247 29.762 0.045 0.000 1.377 94 H HN 0.304 nan 8.280 nan 0.000 0.504 95 A N 0.525 123.350 122.820 0.008 0.000 1.883 95 A HA -0.141 4.180 4.320 0.001 0.000 0.217 95 A C 2.632 180.197 177.584 -0.031 0.000 1.186 95 A CA 1.863 53.862 52.037 -0.062 0.000 0.624 95 A CB -0.844 18.115 19.000 -0.068 0.000 0.822 95 A HN 0.507 nan 8.150 nan 0.000 0.444 96 I N -1.087 119.505 120.570 0.036 0.000 2.252 96 I HA -0.183 3.987 4.170 0.001 0.000 0.245 96 I C 2.784 178.870 176.117 -0.050 0.000 1.102 96 I CA 1.255 62.567 61.300 0.019 0.000 1.385 96 I CB -0.417 37.666 38.000 0.139 0.000 1.064 96 I HN 0.394 nan 8.210 nan 0.000 0.414 97 S N 0.599 116.342 115.700 0.071 0.000 2.368 97 S HA -0.248 4.222 4.470 0.001 0.000 0.226 97 S C 2.104 176.818 174.600 0.190 0.000 1.044 97 S CA 2.576 60.906 58.200 0.217 0.000 1.062 97 S CB -0.421 62.928 63.200 0.249 0.000 0.931 97 S HN 0.460 nan 8.310 nan 0.000 0.440 98 T N 2.381 116.919 114.554 -0.027 0.000 2.607 98 T HA -0.127 4.224 4.350 0.001 0.000 0.267 98 T C 2.069 176.750 174.700 -0.032 0.000 1.049 98 T CA 1.676 63.734 62.100 -0.069 0.000 1.162 98 T CB -1.081 67.671 68.868 -0.193 0.000 0.863 98 T HN 0.572 nan 8.240 nan 0.000 0.424 99 A N 1.503 124.276 122.820 -0.079 0.000 1.903 99 A HA -0.125 4.196 4.320 0.001 0.000 0.219 99 A C 2.381 179.824 177.584 -0.235 0.000 1.191 99 A CA 1.702 53.662 52.037 -0.129 0.000 0.638 99 A CB -1.058 17.843 19.000 -0.165 0.000 0.823 99 A HN 0.500 nan 8.150 nan 0.000 0.451 100 L N -2.502 118.539 121.223 -0.303 0.000 1.976 100 L HA -0.154 4.187 4.340 0.001 0.000 0.209 100 L C 2.585 179.270 176.870 -0.308 0.000 1.071 100 L CA 1.661 56.316 54.840 -0.307 0.000 0.746 100 L CB -0.896 41.037 42.059 -0.210 0.000 0.890 100 L HN 0.363 nan 8.230 nan 0.000 0.432 101 F N 0.681 120.518 119.950 -0.188 0.000 2.216 101 F HA -0.088 4.440 4.527 0.001 0.000 0.300 101 F C 2.504 178.180 175.800 -0.207 0.000 1.085 101 F CA 1.248 59.090 58.000 -0.264 0.000 1.326 101 F CB -1.015 37.858 39.000 -0.212 0.000 1.027 101 F HN 0.056 nan 8.300 nan 0.000 0.497 102 G N -0.549 108.267 108.800 0.027 0.000 2.586 102 G HA2 -0.115 3.846 3.960 0.001 0.000 0.215 102 G HA3 -0.115 3.846 3.960 0.001 0.000 0.215 102 G C 1.358 176.260 174.900 0.003 0.000 1.128 102 G CA 0.969 46.080 45.100 0.018 0.000 0.774 102 G HN 0.465 nan 8.290 nan 0.000 0.543 103 I N -1.430 119.106 120.570 -0.058 0.000 4.916 103 I HA 0.269 4.439 4.170 0.001 0.000 0.335 103 I C 0.066 176.121 176.117 -0.102 0.000 1.274 103 I CA -0.179 61.091 61.300 -0.050 0.000 1.365 103 I CB 0.576 38.538 38.000 -0.063 0.000 1.395 103 I HN -0.103 nan 8.210 nan 0.000 0.485 104 L N 3.283 124.391 121.223 -0.191 0.000 2.292 104 L HA 0.412 4.753 4.340 0.001 0.000 0.284 104 L C -0.186 176.551 176.870 -0.222 0.000 1.065 104 L CA -0.209 54.489 54.840 -0.238 0.000 0.806 104 L CB 0.530 42.337 42.059 -0.420 0.000 1.175 104 L HN 0.082 nan 8.230 nan 0.000 0.431 105 R N 2.804 123.216 120.500 -0.148 0.000 2.837 105 R HA 0.494 4.835 4.340 0.001 0.000 0.271 105 R C -2.663 173.598 176.300 -0.065 0.000 0.993 105 R CA -2.703 53.329 56.100 -0.114 0.000 0.931 105 R CB 0.794 31.049 30.300 -0.076 0.000 1.206 105 R HN 0.179 nan 8.270 nan 0.000 0.474 106 P HA 0.012 nan 4.420 nan 0.000 0.260 106 P C 0.619 177.929 177.300 0.018 0.000 1.172 106 P CA 1.358 64.473 63.100 0.024 0.000 0.760 106 P CB 0.202 31.931 31.700 0.048 0.000 0.773 107 G N 1.742 110.561 108.800 0.031 0.000 2.179 107 G HA2 -0.160 3.800 3.960 0.001 0.000 0.220 107 G HA3 -0.160 3.800 3.960 0.001 0.000 0.220 107 G C 0.109 175.021 174.900 0.020 0.000 0.990 107 G CA -0.328 44.790 45.100 0.030 0.000 0.646 107 G HN 0.460 nan 8.290 nan 0.000 0.517 108 D N 0.387 120.792 120.400 0.009 0.000 2.511 108 D HA 0.680 5.321 4.640 0.001 0.000 0.276 108 D C 0.457 176.775 176.300 0.030 0.000 1.220 108 D CA -0.040 53.956 54.000 -0.006 0.000 1.077 108 D CB 0.618 41.395 40.800 -0.039 0.000 1.126 108 D HN 0.352 nan 8.370 nan 0.000 0.583 109 E N -0.048 120.166 120.200 0.024 0.000 2.321 109 E HA 0.284 4.634 4.350 0.001 0.000 0.281 109 E C -1.301 175.360 176.600 0.102 0.000 0.910 109 E CA -0.690 55.763 56.400 0.087 0.000 0.770 109 E CB 2.529 32.261 29.700 0.052 0.000 1.225 109 E HN 0.121 nan 8.360 nan 0.000 0.417 110 L N 4.070 125.418 121.223 0.209 0.000 2.276 110 L HA 0.390 4.731 4.340 0.001 0.000 0.286 110 L C -1.341 175.693 176.870 0.273 0.000 1.061 110 L CA -0.519 54.455 54.840 0.223 0.000 0.807 110 L CB 0.735 42.966 42.059 0.286 0.000 1.177 110 L HN 0.413 nan 8.230 nan 0.000 0.429 111 L N 6.208 127.544 121.223 0.188 0.000 2.301 111 L HA 0.381 4.721 4.340 0.001 0.000 0.278 111 L C -1.318 175.662 176.870 0.184 0.000 1.022 111 L CA -0.090 54.858 54.840 0.181 0.000 0.854 111 L CB 0.426 42.552 42.059 0.112 0.000 1.226 111 L HN 0.520 nan 8.230 nan 0.000 0.429 112 Y N 5.404 125.809 120.300 0.175 0.000 2.486 112 Y HA 0.215 4.766 4.550 0.001 0.000 0.348 112 Y C 1.412 177.374 175.900 0.104 0.000 1.000 112 Y CA 0.195 58.395 58.100 0.168 0.000 1.253 112 Y CB 0.791 39.403 38.460 0.252 0.000 1.140 112 Y HN 0.668 nan 8.280 nan 0.000 0.526 113 I N 0.092 120.714 120.570 0.088 0.000 3.855 113 I HA 0.164 4.335 4.170 0.001 0.000 0.327 113 I C 0.878 177.018 176.117 0.039 0.000 1.359 113 I CA 0.358 61.687 61.300 0.047 0.000 1.142 113 I CB -0.025 37.973 38.000 -0.004 0.000 1.041 113 I HN 0.532 nan 8.210 nan 0.000 0.403 114 T N -2.378 112.280 114.554 0.175 0.000 3.040 114 T HA 0.621 4.972 4.350 0.001 0.000 0.266 114 T C 0.895 175.745 174.700 0.250 0.000 1.005 114 T CA 0.128 62.382 62.100 0.255 0.000 0.906 114 T CB 0.255 69.347 68.868 0.374 0.000 1.082 114 T HN 0.809 nan 8.240 nan 0.000 0.531 115 G N 1.754 110.684 108.800 0.216 0.000 2.710 115 G HA2 -0.127 3.833 3.960 0.001 0.000 0.668 115 G HA3 -0.127 3.833 3.960 0.001 0.000 0.668 115 G C -0.715 174.280 174.900 0.159 0.000 1.320 115 G CA -0.834 44.357 45.100 0.151 0.000 0.860 115 G HN 0.495 nan 8.290 nan 0.000 0.538 116 K N 1.510 121.963 120.400 0.088 0.000 2.441 116 K HA 0.057 4.378 4.320 0.001 0.000 0.273 116 K C -1.180 175.457 176.600 0.063 0.000 1.090 116 K CA 0.241 56.562 56.287 0.058 0.000 1.158 116 K CB 0.094 32.620 32.500 0.044 0.000 0.847 116 K HN 0.404 nan 8.250 nan 0.000 0.483 117 P HA -0.026 nan 4.420 nan 0.000 0.277 117 P C -0.647 176.747 177.300 0.158 0.000 1.271 117 P CA -0.421 62.694 63.100 0.026 0.000 0.795 117 P CB 0.221 31.715 31.700 -0.343 0.000 1.101 118 Y N -0.999 119.308 120.300 0.012 0.000 2.709 118 Y HA -0.052 4.499 4.550 0.001 0.000 0.348 118 Y C 1.381 177.300 175.900 0.032 0.000 1.267 118 Y CA -0.178 57.960 58.100 0.064 0.000 1.486 118 Y CB -1.488 37.035 38.460 0.106 0.000 1.356 118 Y HN 0.323 nan 8.280 nan 0.000 0.639 119 D N 1.544 121.863 120.400 -0.135 0.000 2.177 119 D HA -0.232 4.408 4.640 0.001 0.000 0.189 119 D C 1.919 177.936 176.300 -0.471 0.000 1.002 119 D CA 3.171 57.036 54.000 -0.225 0.000 0.845 119 D CB -0.374 40.376 40.800 -0.083 0.000 0.960 119 D HN 0.887 nan 8.370 nan 0.000 0.447 120 T N 0.317 114.408 114.554 -0.771 0.000 2.778 120 T HA -0.158 4.192 4.350 0.001 0.000 0.269 120 T C 1.978 176.401 174.700 -0.461 0.000 1.050 120 T CA 0.486 62.248 62.100 -0.563 0.000 1.137 120 T CB -0.268 68.308 68.868 -0.487 0.000 0.860 120 T HN 0.160 nan 8.240 nan 0.000 0.468 121 L N 0.569 121.431 121.223 -0.603 0.000 2.083 121 L HA -0.133 4.207 4.340 0.001 0.000 0.209 121 L C 2.673 179.326 176.870 -0.362 0.000 1.083 121 L CA 1.447 56.079 54.840 -0.347 0.000 0.752 121 L CB -0.567 41.331 42.059 -0.268 0.000 0.899 121 L HN 0.411 nan 8.230 nan 0.000 0.433 122 E N 0.035 120.056 120.200 -0.300 0.000 2.113 122 E HA -0.324 4.026 4.350 0.001 0.000 0.210 122 E C 1.979 178.467 176.600 -0.187 0.000 1.040 122 E CA 2.115 58.392 56.400 -0.206 0.000 0.847 122 E CB -0.123 29.487 29.700 -0.150 0.000 0.755 122 E HN 0.590 nan 8.360 nan 0.000 0.459 123 E N 0.240 120.343 120.200 -0.162 0.000 2.046 123 E HA -0.133 4.218 4.350 0.001 0.000 0.190 123 E C 2.259 178.829 176.600 -0.050 0.000 0.982 123 E CA 0.691 57.037 56.400 -0.089 0.000 0.800 123 E CB -0.094 29.565 29.700 -0.068 0.000 0.756 123 E HN 0.265 nan 8.360 nan 0.000 0.449 124 I N 1.280 121.814 120.570 -0.061 0.000 2.151 124 I HA -0.246 3.925 4.170 0.001 0.000 0.243 124 I C 2.299 178.342 176.117 -0.123 0.000 1.080 124 I CA 1.225 62.551 61.300 0.043 0.000 1.339 124 I CB -0.473 37.540 38.000 0.023 0.000 1.039 124 I HN 0.096 nan 8.210 nan 0.000 0.409 125 V N -0.636 118.976 119.914 -0.503 0.000 3.636 125 V HA 0.364 4.485 4.120 0.001 0.000 0.279 125 V C 1.391 177.343 176.094 -0.236 0.000 1.263 125 V CA 0.317 62.154 62.300 -0.772 0.000 1.182 125 V CB -0.982 30.169 31.823 -1.119 0.000 0.955 125 V HN 0.636 nan 8.190 nan 0.000 0.443 126 G N 0.001 108.753 108.800 -0.081 0.000 2.187 126 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 126 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 126 G C 0.661 175.563 174.900 0.003 0.000 1.000 126 G CA 0.723 45.831 45.100 0.013 0.000 0.718 126 G HN 1.117 nan 8.290 nan 0.000 0.519 127 V N -0.877 119.024 119.914 -0.021 0.000 3.406 127 V HA 0.344 4.465 4.120 0.001 0.000 0.263 127 V C 2.270 178.351 176.094 -0.021 0.000 1.172 127 V CA 2.160 64.460 62.300 -0.000 0.000 1.140 127 V CB 0.034 31.876 31.823 0.032 0.000 0.784 127 V HN 0.573 nan 8.190 nan 0.000 0.467 128 R N 0.948 121.425 120.500 -0.038 0.000 1.799 128 R HA 0.403 4.744 4.340 0.001 0.000 0.150 128 R C 1.339 177.619 176.300 -0.032 0.000 1.953 128 R CA 0.949 57.020 56.100 -0.047 0.000 1.598 128 R CB -1.044 29.213 30.300 -0.071 0.000 1.119 128 R HN 0.325 nan 8.270 nan 0.000 0.479 129 G N 1.821 110.604 108.800 -0.029 0.000 2.562 129 G HA2 0.014 3.975 3.960 0.001 0.000 0.233 129 G HA3 0.014 3.975 3.960 0.001 0.000 0.233 129 G C -0.414 174.482 174.900 -0.006 0.000 1.266 129 G CA -0.174 44.917 45.100 -0.015 0.000 0.852 129 G HN 0.535 nan 8.290 nan 0.000 0.581 130 K N 1.688 122.086 120.400 -0.004 0.000 3.225 130 K HA 0.210 4.531 4.320 0.001 0.000 0.282 130 K C 0.756 177.359 176.600 0.003 0.000 1.060 130 K CA 0.399 56.686 56.287 -0.001 0.000 1.186 130 K CB -0.825 31.673 32.500 -0.004 0.000 1.214 130 K HN 1.419 nan 8.250 nan 0.000 0.428 131 G N 0.626 109.433 108.800 0.013 0.000 3.316 131 G HA2 -0.202 3.758 3.960 0.001 0.000 0.445 131 G HA3 -0.202 3.758 3.960 0.001 0.000 0.445 131 G C 0.049 174.953 174.900 0.006 0.000 1.002 131 G CA -0.256 44.857 45.100 0.020 0.000 0.818 131 G HN 0.393 nan 8.290 nan 0.000 0.404 132 V N 0.712 120.638 119.914 0.021 0.000 3.177 132 V HA 0.726 4.846 4.120 0.001 0.000 0.342 132 V C 1.531 177.629 176.094 0.006 0.000 1.379 132 V CA 0.286 62.591 62.300 0.008 0.000 1.191 132 V CB 0.056 31.887 31.823 0.012 0.000 1.167 132 V HN 2.643 nan 8.190 nan 0.000 0.471 133 G N 0.455 109.255 108.800 -0.000 0.000 2.189 133 G HA2 -0.108 3.853 3.960 0.001 0.000 0.113 133 G HA3 -0.108 3.853 3.960 0.001 0.000 0.113 133 G C 0.012 175.015 174.900 0.171 0.000 1.038 133 G CA 0.065 45.168 45.100 0.005 0.000 0.704 133 G HN 1.055 nan 8.290 nan 0.000 0.490 134 S N -0.917 114.907 115.700 0.207 0.000 2.694 134 S HA 0.774 5.244 4.470 0.001 0.000 0.278 134 S C 1.220 176.197 174.600 0.627 0.000 1.152 134 S CA -0.356 58.130 58.200 0.476 0.000 1.010 134 S CB 0.734 64.099 63.200 0.274 0.000 1.104 134 S HN 0.192 nan 8.310 nan 0.000 0.547 135 F N 1.042 121.157 119.950 0.276 0.000 2.154 135 F HA -0.004 4.523 4.527 0.001 0.000 0.301 135 F C 2.512 178.398 175.800 0.144 0.000 1.087 135 F CA 1.542 59.656 58.000 0.191 0.000 1.274 135 F CB -1.106 37.909 39.000 0.025 0.000 1.009 135 F HN 0.641 nan 8.300 nan 0.000 0.485 136 K N 0.936 121.510 120.400 0.290 0.000 2.160 136 K HA -0.215 4.105 4.320 0.001 0.000 0.206 136 K C 1.445 178.089 176.600 0.073 0.000 1.047 136 K CA 1.919 58.295 56.287 0.150 0.000 0.930 136 K CB -0.326 32.231 32.500 0.095 0.000 0.720 136 K HN 0.398 nan 8.250 nan 0.000 0.450 137 E N -1.568 118.630 120.200 -0.003 0.000 2.452 137 E HA -0.025 4.326 4.350 0.001 0.000 0.197 137 E C 0.318 176.781 176.600 -0.228 0.000 1.022 137 E CA 0.173 56.477 56.400 -0.161 0.000 0.890 137 E CB 0.235 29.757 29.700 -0.297 0.000 0.918 137 E HN 0.367 nan 8.360 nan 0.000 0.496 138 Y N 0.764 121.118 120.300 0.090 0.000 2.607 138 Y HA 0.231 4.782 4.550 0.001 0.000 0.266 138 Y C -0.178 175.743 175.900 0.035 0.000 1.178 138 Y CA -0.702 57.428 58.100 0.050 0.000 1.226 138 Y CB -0.510 37.971 38.460 0.035 0.000 1.144 138 Y HN -0.028 nan 8.280 nan 0.000 0.528 139 N N 0.697 119.495 118.700 0.163 0.000 2.721 139 N HA -0.223 4.518 4.740 0.001 0.000 0.249 139 N C -0.994 174.593 175.510 0.129 0.000 1.072 139 N CA 0.295 53.420 53.050 0.125 0.000 0.710 139 N CB -1.298 37.244 38.487 0.092 0.000 0.993 139 N HN 0.294 nan 8.380 nan 0.000 0.547 140 I N 0.837 121.508 120.570 0.168 0.000 2.306 140 I HA 0.275 4.445 4.170 0.001 0.000 0.288 140 I C 1.500 177.784 176.117 0.278 0.000 1.036 140 I CA -0.653 60.738 61.300 0.151 0.000 1.221 140 I CB 1.010 38.989 38.000 -0.034 0.000 1.385 140 I HN 0.098 nan 8.210 nan 0.000 0.472 141 G N 5.028 113.953 108.800 0.209 0.000 2.771 141 G HA2 0.089 4.050 3.960 0.001 0.000 0.242 141 G HA3 0.089 4.050 3.960 0.001 0.000 0.242 141 G C -1.232 173.862 174.900 0.324 0.000 1.233 141 G CA 0.272 45.504 45.100 0.219 0.000 0.858 141 G HN 0.614 nan 8.290 nan 0.000 0.591 142 Y N 0.581 120.939 120.300 0.095 0.000 2.436 142 Y HA 0.514 5.064 4.550 0.001 0.000 0.327 142 Y C -1.499 174.427 175.900 0.043 0.000 1.138 142 Y CA -1.601 56.530 58.100 0.052 0.000 1.042 142 Y CB 1.542 39.956 38.460 -0.077 0.000 1.302 142 Y HN 0.568 nan 8.280 nan 0.000 0.439 143 N N 3.606 122.131 118.700 -0.292 0.000 2.249 143 N HA 0.733 5.474 4.740 0.001 0.000 0.296 143 N C -1.801 173.516 175.510 -0.322 0.000 1.051 143 N CA -0.163 52.658 53.050 -0.382 0.000 0.815 143 N CB 2.302 40.743 38.487 -0.076 0.000 1.487 143 N HN 0.894 nan 8.380 nan 0.000 0.475 144 A N 3.256 125.875 122.820 -0.335 0.000 2.644 144 A HA 0.367 4.687 4.320 0.001 0.000 0.343 144 A C -0.232 177.345 177.584 -0.012 0.000 1.324 144 A CA -0.545 51.444 52.037 -0.080 0.000 0.846 144 A CB -0.079 18.859 19.000 -0.103 0.000 1.128 144 A HN 0.387 nan 8.150 nan 0.000 0.484 145 V N 4.118 124.056 119.914 0.040 0.000 2.509 145 V HA 0.048 4.169 4.120 0.001 0.000 0.297 145 V C -1.800 174.318 176.094 0.039 0.000 1.014 145 V CA -0.277 62.042 62.300 0.033 0.000 1.127 145 V CB 0.247 32.095 31.823 0.042 0.000 0.925 145 V HN 0.664 nan 8.190 nan 0.000 0.480 146 P HA 0.254 nan 4.420 nan 0.000 0.273 146 P C -0.411 176.897 177.300 0.014 0.000 1.250 146 P CA -0.377 62.736 63.100 0.022 0.000 0.793 146 P CB 0.582 32.287 31.700 0.008 0.000 1.011 147 L N -0.012 121.224 121.223 0.022 0.000 2.343 147 L HA 0.311 4.652 4.340 0.001 0.000 0.275 147 L C 0.671 177.537 176.870 -0.006 0.000 1.056 147 L CA -0.740 54.108 54.840 0.013 0.000 0.804 147 L CB 0.412 42.504 42.059 0.055 0.000 1.203 147 L HN 0.308 nan 8.230 nan 0.000 0.440 148 T N 0.965 115.504 114.554 -0.025 0.000 2.902 148 T HA -0.107 4.244 4.350 0.001 0.000 0.317 148 T C 1.103 175.799 174.700 -0.007 0.000 1.064 148 T CA 0.116 62.205 62.100 -0.018 0.000 1.130 148 T CB 0.291 69.145 68.868 -0.023 0.000 1.073 148 T HN 0.599 nan 8.240 nan 0.000 0.524 149 E N 1.409 121.605 120.200 -0.007 0.000 2.333 149 E HA -0.069 4.282 4.350 0.001 0.000 0.200 149 E C 2.173 178.767 176.600 -0.009 0.000 1.010 149 E CA 1.163 57.559 56.400 -0.008 0.000 0.841 149 E CB -0.274 29.422 29.700 -0.008 0.000 0.757 149 E HN 0.810 nan 8.360 nan 0.000 0.508 150 G N -1.211 107.585 108.800 -0.006 0.000 2.939 150 G HA2 0.241 4.202 3.960 0.001 0.000 0.210 150 G HA3 0.241 4.202 3.960 0.001 0.000 0.210 150 G C 1.120 176.019 174.900 -0.002 0.000 1.160 150 G CA 0.183 45.280 45.100 -0.005 0.000 0.770 150 G HN 0.428 nan 8.290 nan 0.000 0.543 151 G N -0.862 107.941 108.800 0.004 0.000 2.194 151 G HA2 -0.214 3.747 3.960 0.001 0.000 0.236 151 G HA3 -0.214 3.747 3.960 0.001 0.000 0.236 151 G C 0.371 175.324 174.900 0.089 0.000 0.987 151 G CA 0.094 45.199 45.100 0.009 0.000 0.635 151 G HN 0.248 nan 8.290 nan 0.000 0.520 152 L N 0.524 121.791 121.223 0.073 0.000 2.479 152 L HA 0.688 5.028 4.340 0.001 0.000 0.248 152 L C 1.456 178.297 176.870 -0.048 0.000 1.205 152 L CA -0.644 54.236 54.840 0.067 0.000 0.817 152 L CB 0.618 42.674 42.059 -0.006 0.000 1.162 152 L HN 0.291 nan 8.230 nan 0.000 0.486 153 V N 0.812 120.537 119.914 -0.315 0.000 2.649 153 V HA 0.139 4.260 4.120 0.001 0.000 0.292 153 V C 0.260 176.006 176.094 -0.581 0.000 1.055 153 V CA -0.556 61.440 62.300 -0.508 0.000 1.023 153 V CB 1.165 32.475 31.823 -0.854 0.000 0.992 153 V HN 0.739 nan 8.190 nan 0.000 0.480 154 D N 5.359 125.561 120.400 -0.331 0.000 2.600 154 D HA 0.085 4.726 4.640 0.001 0.000 0.226 154 D C 0.865 177.065 176.300 -0.167 0.000 1.119 154 D CA 0.105 53.991 54.000 -0.189 0.000 1.051 154 D CB -0.263 40.493 40.800 -0.074 0.000 1.106 154 D HN 0.624 nan 8.370 nan 0.000 0.491 155 F N 1.117 120.951 119.950 -0.193 0.000 2.192 155 F HA -0.177 4.351 4.527 0.001 0.000 0.301 155 F C 2.113 177.896 175.800 -0.029 0.000 1.079 155 F CA 1.004 58.786 58.000 -0.363 0.000 1.303 155 F CB -0.184 38.379 39.000 -0.727 0.000 1.024 155 F HN 0.294 nan 8.300 nan 0.000 0.494 156 E N 0.028 120.333 120.200 0.176 0.000 2.031 156 E HA -0.181 4.169 4.350 0.001 0.000 0.193 156 E C 2.440 179.127 176.600 0.144 0.000 0.994 156 E CA 1.452 57.951 56.400 0.165 0.000 0.800 156 E CB -0.564 29.195 29.700 0.099 0.000 0.752 156 E HN 0.302 nan 8.360 nan 0.000 0.447 157 A N 0.541 123.415 122.820 0.090 0.000 1.933 157 A HA -0.145 4.176 4.320 0.001 0.000 0.218 157 A C 2.478 180.127 177.584 0.108 0.000 1.175 157 A CA 1.234 53.315 52.037 0.073 0.000 0.628 157 A CB -0.709 18.311 19.000 0.034 0.000 0.814 157 A HN 0.137 nan 8.150 nan 0.000 0.444 158 V N -0.082 119.917 119.914 0.141 0.000 2.261 158 V HA -0.283 3.838 4.120 0.001 0.000 0.246 158 V C 3.091 179.348 176.094 0.270 0.000 1.047 158 V CA 2.060 64.485 62.300 0.208 0.000 1.015 158 V CB -1.270 30.713 31.823 0.266 0.000 0.642 158 V HN 0.619 nan 8.190 nan 0.000 0.446 159 A N -0.241 122.807 122.820 0.379 0.000 1.948 159 A HA -0.196 4.125 4.320 0.001 0.000 0.220 159 A C 2.329 179.996 177.584 0.138 0.000 1.177 159 A CA 2.409 54.593 52.037 0.246 0.000 0.636 159 A CB -0.699 18.468 19.000 0.279 0.000 0.815 159 A HN 0.629 nan 8.150 nan 0.000 0.449 160 A N -0.758 122.140 122.820 0.130 0.000 1.970 160 A HA 0.368 4.689 4.320 0.001 0.000 0.216 160 A C 2.398 180.025 177.584 0.073 0.000 1.170 160 A CA 1.496 53.581 52.037 0.080 0.000 0.645 160 A CB -0.716 18.321 19.000 0.061 0.000 0.816 160 A HN 0.979 nan 8.150 nan 0.000 0.447 161 A N -0.111 122.769 122.820 0.101 0.000 1.968 161 A HA 0.202 4.522 4.320 0.001 0.000 0.217 161 A C 1.048 178.770 177.584 0.231 0.000 1.169 161 A CA 0.269 52.376 52.037 0.117 0.000 0.638 161 A CB -0.457 18.608 19.000 0.108 0.000 0.812 161 A HN 0.460 nan 8.150 nan 0.000 0.446 162 I N 1.752 122.440 120.570 0.197 0.000 2.648 162 I HA 0.187 4.358 4.170 0.001 0.000 0.284 162 I C 0.825 177.119 176.117 0.294 0.000 1.153 162 I CA 0.165 61.584 61.300 0.197 0.000 1.426 162 I CB 0.289 38.346 38.000 0.095 0.000 1.381 162 I HN 0.636 nan 8.210 nan 0.000 0.571 163 H N 2.080 121.161 119.070 0.019 0.000 3.150 163 H HA 0.167 4.724 4.556 0.001 0.000 0.270 163 H C 0.602 175.937 175.328 0.012 0.000 1.573 163 H CA -0.182 55.873 56.048 0.013 0.000 1.195 163 H CB -0.056 29.715 29.762 0.015 0.000 1.874 163 H HN 0.406 nan 8.280 nan 0.000 0.691 164 S N -0.011 115.691 115.700 0.003 0.000 2.399 164 S HA -0.135 4.335 4.470 0.001 0.000 0.231 164 S C 1.004 175.513 174.600 -0.152 0.000 1.022 164 S CA 1.413 59.584 58.200 -0.049 0.000 0.983 164 S CB -0.368 62.849 63.200 0.029 0.000 0.803 164 S HN 0.553 nan 8.310 nan 0.000 0.480 165 N N 1.182 119.688 118.700 -0.324 0.000 2.422 165 N HA 0.056 4.797 4.740 0.001 0.000 0.181 165 N C -0.182 175.160 175.510 -0.280 0.000 1.080 165 N CA 0.494 53.395 53.050 -0.249 0.000 0.893 165 N CB -0.335 38.074 38.487 -0.130 0.000 0.973 165 N HN 0.349 nan 8.380 nan 0.000 0.456 166 T N 2.315 116.610 114.554 -0.431 0.000 2.891 166 T HA 0.004 4.355 4.350 0.001 0.000 0.258 166 T C 0.710 175.343 174.700 -0.112 0.000 0.942 166 T CA 0.434 62.404 62.100 -0.217 0.000 1.200 166 T CB 0.043 68.807 68.868 -0.173 0.000 0.922 166 T HN 0.096 nan 8.240 nan 0.000 0.585 170 G N 5.522 114.201 108.800 -0.201 0.000 2.420 170 G HA2 0.878 4.839 3.960 0.001 0.000 0.331 170 G HA3 0.878 4.839 3.960 0.001 0.000 0.331 170 G C -1.164 173.374 174.900 -0.604 0.000 1.168 170 G CA -0.466 44.314 45.100 -0.533 0.000 0.936 170 G HN 0.406 nan 8.290 nan 0.000 0.479 171 I N 0.565 120.879 120.570 -0.426 0.000 2.586 171 I HA 0.249 4.420 4.170 0.001 0.000 0.288 171 I C -0.464 175.631 176.117 -0.037 0.000 1.147 171 I CA -0.490 60.692 61.300 -0.197 0.000 1.047 171 I CB 2.525 40.445 38.000 -0.134 0.000 1.244 171 I HN 0.401 nan 8.210 nan 0.000 0.429 172 Q N 5.863 125.761 119.800 0.163 0.000 2.314 172 Q HA 0.403 4.743 4.340 0.001 0.000 0.259 172 Q C 0.567 176.685 176.000 0.196 0.000 0.951 172 Q CA -0.453 55.473 55.803 0.206 0.000 0.909 172 Q CB 1.898 30.822 28.738 0.309 0.000 1.236 172 Q HN 0.650 nan 8.270 nan 0.000 0.444 173 R N 1.733 122.302 120.500 0.115 0.000 2.051 173 R HA -0.005 4.336 4.340 0.001 0.000 0.225 173 R C 0.738 177.084 176.300 0.076 0.000 1.155 173 R CA 1.130 57.306 56.100 0.126 0.000 0.945 173 R CB -0.032 30.304 30.300 0.061 0.000 0.840 173 R HN 0.690 nan 8.270 nan 0.000 0.432 174 S N 0.297 116.027 115.700 0.049 0.000 2.592 174 S HA 0.045 4.515 4.470 0.001 0.000 0.271 174 S C 0.861 175.414 174.600 -0.079 0.000 1.326 174 S CA -0.437 57.753 58.200 -0.017 0.000 1.024 174 S CB 1.565 64.780 63.200 0.026 0.000 0.921 174 S HN 0.453 nan 8.310 nan 0.000 0.527 175 K N 2.522 122.830 120.400 -0.153 0.000 2.167 175 K HA 0.293 4.614 4.320 0.001 0.000 0.203 175 K C 1.531 178.038 176.600 -0.155 0.000 1.052 175 K CA 0.418 56.611 56.287 -0.156 0.000 0.956 175 K CB -1.281 31.124 32.500 -0.158 0.000 0.735 175 K HN 1.058 nan 8.250 nan 0.000 0.451 176 G N 1.582 110.203 108.800 -0.299 0.000 2.583 176 G HA2 -0.362 3.599 3.960 0.001 0.000 0.292 176 G HA3 -0.362 3.599 3.960 0.001 0.000 0.292 176 G C 0.397 174.916 174.900 -0.635 0.000 1.203 176 G CA 0.661 45.457 45.100 -0.506 0.000 0.987 176 G HN 0.392 nan 8.290 nan 0.000 0.554 177 Y N 2.230 122.388 120.300 -0.236 0.000 2.529 177 Y HA 0.535 5.085 4.550 0.001 0.000 0.290 177 Y C 2.105 178.018 175.900 0.022 0.000 1.177 177 Y CA 0.608 58.638 58.100 -0.116 0.000 1.305 177 Y CB -0.407 37.988 38.460 -0.108 0.000 1.047 177 Y HN 0.763 nan 8.280 nan 0.000 0.522 178 A N 0.165 123.037 122.820 0.087 0.000 2.386 178 A HA 0.261 4.582 4.320 0.001 0.000 0.248 178 A C 0.733 178.333 177.584 0.028 0.000 1.082 178 A CA -0.006 52.068 52.037 0.061 0.000 0.789 178 A CB 0.087 19.105 19.000 0.029 0.000 1.025 178 A HN 0.206 nan 8.150 nan 0.000 0.490 179 T N 1.474 116.036 114.554 0.012 0.000 3.766 179 T HA 0.514 4.865 4.350 0.001 0.000 0.327 179 T C -0.188 174.480 174.700 -0.054 0.000 1.595 179 T CA -0.438 61.654 62.100 -0.014 0.000 1.204 179 T CB -1.246 67.615 68.868 -0.011 0.000 1.245 179 T HN 0.941 nan 8.240 nan 0.000 0.875 180 R N 1.283 121.729 120.500 -0.090 0.000 2.739 180 R HA 0.561 4.902 4.340 0.001 0.000 0.266 180 R C -3.518 172.655 176.300 -0.211 0.000 1.044 180 R CA -1.677 54.332 56.100 -0.152 0.000 0.885 180 R CB -0.839 29.346 30.300 -0.192 0.000 1.260 180 R HN 0.048 nan 8.270 nan 0.000 0.477 181 P HA 0.092 nan 4.420 nan 0.000 0.265 181 P C -0.595 176.488 177.300 -0.362 0.000 1.193 181 P CA -0.031 62.937 63.100 -0.220 0.000 0.765 181 P CB 0.730 32.340 31.700 -0.150 0.000 0.823 182 S N 2.751 118.311 115.700 -0.232 0.000 2.525 182 S HA 0.151 4.622 4.470 0.001 0.000 0.285 182 S C 0.083 174.618 174.600 -0.108 0.000 1.283 182 S CA -0.054 58.024 58.200 -0.203 0.000 1.072 182 S CB -0.524 62.618 63.200 -0.096 0.000 0.867 182 S HN 0.176 nan 8.310 nan 0.000 0.492 183 F N 2.829 122.774 119.950 -0.008 0.000 2.484 183 F HA 0.198 4.726 4.527 0.001 0.000 0.360 183 F C 1.656 177.454 175.800 -0.003 0.000 1.101 183 F CA -0.870 57.125 58.000 -0.008 0.000 1.251 183 F CB 0.240 39.233 39.000 -0.013 0.000 1.132 183 F HN 0.497 nan 8.300 nan 0.000 0.570 184 T N 1.289 115.984 114.554 0.235 0.000 2.849 184 T HA 0.238 4.588 4.350 0.001 0.000 0.284 184 T C 1.497 176.250 174.700 0.089 0.000 1.004 184 T CA -0.822 61.352 62.100 0.124 0.000 1.021 184 T CB 0.849 69.773 68.868 0.095 0.000 1.013 184 T HN 0.341 nan 8.240 nan 0.000 0.527 185 I N 1.252 121.860 120.570 0.063 0.000 2.208 185 I HA -0.163 4.007 4.170 0.001 0.000 0.245 185 I C 2.795 178.935 176.117 0.037 0.000 1.097 185 I CA 1.574 62.901 61.300 0.045 0.000 1.363 185 I CB -1.701 36.328 38.000 0.049 0.000 1.051 185 I HN 0.924 nan 8.210 nan 0.000 0.413 186 S N 0.233 115.958 115.700 0.041 0.000 2.356 186 S HA -0.235 4.236 4.470 0.001 0.000 0.223 186 S C 1.926 176.542 174.600 0.027 0.000 1.032 186 S CA 1.431 59.652 58.200 0.034 0.000 1.005 186 S CB -0.123 63.099 63.200 0.036 0.000 0.867 186 S HN 0.525 nan 8.310 nan 0.000 0.449 187 Q N -0.104 119.715 119.800 0.031 0.000 2.226 187 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 187 Q C 2.092 178.049 176.000 -0.072 0.000 0.975 187 Q CA 1.462 57.259 55.803 -0.010 0.000 0.866 187 Q CB -0.240 28.508 28.738 0.017 0.000 0.915 187 Q HN 0.611 nan 8.270 nan 0.000 0.440 188 I N 0.406 120.951 120.570 -0.041 0.000 2.500 188 I HA -0.201 3.970 4.170 0.001 0.000 0.252 188 I C 2.446 178.554 176.117 -0.016 0.000 1.142 188 I CA 0.737 62.005 61.300 -0.054 0.000 1.451 188 I CB -0.111 37.872 38.000 -0.029 0.000 1.093 188 I HN 0.116 nan 8.210 nan 0.000 0.430 189 K N 1.532 121.936 120.400 0.007 0.000 2.001 189 K HA -0.170 4.151 4.320 0.001 0.000 0.208 189 K C 1.196 177.813 176.600 0.028 0.000 1.048 189 K CA 0.973 57.273 56.287 0.021 0.000 0.932 189 K CB -0.099 32.417 32.500 0.027 0.000 0.715 189 K HN 0.210 nan 8.250 nan 0.000 0.437 193 A N 1.606 124.469 122.820 0.071 0.000 1.933 193 A HA -0.113 4.208 4.320 0.001 0.000 0.218 193 A C 2.052 179.671 177.584 0.058 0.000 1.175 193 A CA 2.093 54.159 52.037 0.048 0.000 0.628 193 A CB -1.093 17.927 19.000 0.033 0.000 0.814 193 A HN 0.618 nan 8.150 nan 0.000 0.444 194 F N 1.276 121.189 119.950 -0.062 0.000 2.031 194 F HA -0.213 4.315 4.527 0.001 0.000 0.295 194 F C 2.432 178.218 175.800 -0.022 0.000 1.133 194 F CA 2.653 60.598 58.000 -0.091 0.000 1.188 194 F CB -0.555 38.355 39.000 -0.150 0.000 0.974 194 F HN 0.118 nan 8.300 nan 0.000 0.473 195 V N -1.113 118.879 119.914 0.130 0.000 2.407 195 V HA -0.223 3.897 4.120 0.001 0.000 0.248 195 V C 2.285 178.340 176.094 -0.066 0.000 1.055 195 V CA 1.867 64.174 62.300 0.011 0.000 1.049 195 V CB -1.084 30.820 31.823 0.135 0.000 0.662 195 V HN 0.237 nan 8.190 nan 0.000 0.455 196 K N 0.378 120.761 120.400 -0.027 0.000 2.147 196 K HA -0.149 4.172 4.320 0.001 0.000 0.205 196 K C 2.157 178.718 176.600 -0.064 0.000 1.049 196 K CA 1.762 58.030 56.287 -0.031 0.000 0.936 196 K CB -0.282 32.216 32.500 -0.004 0.000 0.722 196 K HN 0.627 nan 8.250 nan 0.000 0.446 197 E N 1.072 121.208 120.200 -0.106 0.000 2.085 197 E HA -0.104 4.247 4.350 0.001 0.000 0.194 197 E C 1.815 178.325 176.600 -0.150 0.000 0.994 197 E CA 1.088 57.409 56.400 -0.131 0.000 0.801 197 E CB -0.097 29.496 29.700 -0.180 0.000 0.743 197 E HN 0.278 nan 8.360 nan 0.000 0.453 198 I N -0.614 119.831 120.570 -0.209 0.000 2.546 198 I HA -0.068 4.102 4.170 0.001 0.000 0.255 198 I C 0.829 176.890 176.117 -0.092 0.000 1.163 198 I CA 0.675 61.870 61.300 -0.175 0.000 1.457 198 I CB 0.015 37.876 38.000 -0.231 0.000 1.092 198 I HN -0.063 nan 8.210 nan 0.000 0.434 199 K N 1.221 121.577 120.400 -0.073 0.000 2.713 199 K HA 0.195 4.516 4.320 0.001 0.000 0.304 199 K C -2.377 174.206 176.600 -0.027 0.000 1.240 199 K CA -0.859 55.404 56.287 -0.041 0.000 1.080 199 K CB 1.259 33.740 32.500 -0.032 0.000 1.387 199 K HN -0.301 nan 8.250 nan 0.000 0.527 200 P HA -0.147 nan 4.420 nan 0.000 0.223 200 P C 0.409 177.716 177.300 0.013 0.000 1.144 200 P CA 1.001 64.100 63.100 -0.002 0.000 0.783 200 P CB 0.380 32.081 31.700 0.001 0.000 0.771 201 D N 0.474 120.878 120.400 0.007 0.000 2.092 201 D HA -0.103 4.538 4.640 0.001 0.000 0.193 201 D C 0.547 176.854 176.300 0.012 0.000 0.994 201 D CA 0.730 54.741 54.000 0.018 0.000 0.828 201 D CB -0.704 40.099 40.800 0.005 0.000 0.963 201 D HN -0.000 nan 8.370 nan 0.000 0.450 202 V N 0.342 120.248 119.914 -0.013 0.000 2.843 202 V HA 0.035 4.155 4.120 0.001 0.000 0.305 202 V C 0.595 176.650 176.094 -0.065 0.000 1.120 202 V CA -0.673 61.605 62.300 -0.037 0.000 1.254 202 V CB 0.104 31.908 31.823 -0.031 0.000 0.901 202 V HN 0.091 nan 8.190 nan 0.000 0.503 203 V N 3.241 123.069 119.914 -0.143 0.000 2.461 203 V HA 0.622 4.742 4.120 0.001 0.000 0.275 203 V C 0.152 176.157 176.094 -0.148 0.000 1.047 203 V CA -0.473 61.661 62.300 -0.277 0.000 0.955 203 V CB 1.039 32.495 31.823 -0.611 0.000 0.988 203 V HN 0.788 nan 8.190 nan 0.000 0.471 204 V N 7.129 126.980 119.914 -0.104 0.000 2.364 204 V HA 0.417 4.537 4.120 0.001 0.000 0.272 204 V C -0.246 175.840 176.094 -0.014 0.000 1.036 204 V CA -0.161 62.113 62.300 -0.043 0.000 0.880 204 V CB 0.872 32.675 31.823 -0.033 0.000 0.991 204 V HN 0.869 nan 8.190 nan 0.000 0.460 205 F N 6.311 126.179 119.950 -0.137 0.000 2.469 205 F HA 0.775 5.303 4.527 0.001 0.000 0.332 205 F C -0.472 175.250 175.800 -0.130 0.000 1.103 205 F CA -0.512 57.414 58.000 -0.123 0.000 0.979 205 F CB 1.663 40.595 39.000 -0.113 0.000 1.137 205 F HN 0.261 nan 8.300 nan 0.000 0.463 206 V N 4.346 123.677 119.914 -0.972 0.000 2.588 206 V HA 0.241 4.362 4.120 0.001 0.000 0.304 206 V C -1.068 174.491 176.094 -0.892 0.000 1.042 206 V CA -0.893 61.003 62.300 -0.673 0.000 0.877 206 V CB 1.601 33.209 31.823 -0.358 0.000 0.996 206 V HN 0.711 nan 8.190 nan 0.000 0.425 207 D N 3.288 123.459 120.400 -0.381 0.000 2.365 207 D HA 0.132 4.773 4.640 0.001 0.000 0.237 207 D C 0.336 176.549 176.300 -0.146 0.000 1.190 207 D CA 0.082 53.979 54.000 -0.172 0.000 0.867 207 D CB 0.811 41.677 40.800 0.110 0.000 1.050 207 D HN 0.483 nan 8.370 nan 0.000 0.491 208 N N 2.892 121.480 118.700 -0.187 0.000 2.273 208 N HA 0.080 4.820 4.740 0.001 0.000 0.231 208 N C -0.804 174.668 175.510 -0.063 0.000 1.134 208 N CA -0.426 52.546 53.050 -0.130 0.000 0.856 208 N CB -0.156 38.221 38.487 -0.183 0.000 1.068 208 N HN 0.360 nan 8.380 nan 0.000 0.510 209 C N 0.686 119.939 119.300 -0.078 0.000 2.642 209 C HA -0.016 4.445 4.460 0.001 0.000 0.420 209 C C 0.626 175.626 174.990 0.016 0.000 1.349 209 C CA 0.582 59.519 59.018 -0.135 0.000 1.821 209 C CB -1.569 26.006 27.740 -0.276 0.000 2.637 209 C HN 0.773 nan 8.230 nan 0.000 0.605 210 Y N 0.339 120.654 120.300 0.026 0.000 4.884 210 Y HA -0.235 4.315 4.550 0.001 0.000 0.276 210 Y C 1.749 177.665 175.900 0.027 0.000 0.915 210 Y CA 1.369 59.484 58.100 0.025 0.000 1.768 210 Y CB -1.883 36.569 38.460 -0.014 0.000 1.172 210 Y HN 0.797 nan 8.280 nan 0.000 0.470 211 G N -0.418 108.466 108.800 0.140 0.000 3.159 211 G HA2 0.283 4.244 3.960 0.001 0.000 0.232 211 G HA3 0.283 4.244 3.960 0.001 0.000 0.232 211 G C 0.039 174.959 174.900 0.032 0.000 1.116 211 G CA -0.116 45.032 45.100 0.080 0.000 0.767 211 G HN 0.311 nan 8.290 nan 0.000 0.547 212 E N 0.132 120.349 120.200 0.028 0.000 2.257 212 E HA 0.391 4.742 4.350 0.001 0.000 0.278 212 E C -0.119 176.539 176.600 0.096 0.000 1.049 212 E CA -0.497 55.862 56.400 -0.067 0.000 0.876 212 E CB 0.304 29.991 29.700 -0.022 0.000 1.035 212 E HN 0.165 nan 8.360 nan 0.000 0.419 213 F N 1.144 121.166 119.950 0.119 0.000 2.953 213 F HA -0.248 4.280 4.527 0.001 0.000 0.292 213 F C 0.843 176.676 175.800 0.055 0.000 0.747 213 F CA 0.673 58.718 58.000 0.076 0.000 1.222 213 F CB -1.766 37.251 39.000 0.029 0.000 1.457 213 F HN 0.563 nan 8.300 nan 0.000 0.383 214 I N -1.591 119.088 120.570 0.182 0.000 3.854 214 I HA 0.272 4.442 4.170 0.001 0.000 0.312 214 I C 0.979 177.160 176.117 0.107 0.000 1.273 214 I CA 0.922 62.303 61.300 0.135 0.000 1.298 214 I CB 0.168 38.239 38.000 0.118 0.000 1.071 214 I HN 0.085 nan 8.210 nan 0.000 0.428 215 E N 0.523 120.782 120.200 0.097 0.000 2.281 215 E HA 0.290 4.641 4.350 0.001 0.000 0.257 215 E C -0.215 176.447 176.600 0.102 0.000 0.971 215 E CA -0.566 55.885 56.400 0.085 0.000 0.839 215 E CB 1.078 30.818 29.700 0.065 0.000 1.238 215 E HN 0.186 nan 8.360 nan 0.000 0.412 216 E N 0.399 120.648 120.200 0.082 0.000 2.437 216 E HA 0.053 4.404 4.350 0.001 0.000 0.189 216 E C -0.497 176.132 176.600 0.049 0.000 1.054 216 E CA 0.258 56.707 56.400 0.082 0.000 0.874 216 E CB 0.529 30.261 29.700 0.053 0.000 1.011 216 E HN 0.232 nan 8.360 nan 0.000 0.474 217 Q N 0.228 120.073 119.800 0.075 0.000 2.391 217 Q HA 0.219 4.560 4.340 0.001 0.000 0.279 217 Q C -1.006 175.113 176.000 0.197 0.000 1.028 217 Q CA -0.671 55.221 55.803 0.148 0.000 0.836 217 Q CB 2.332 31.095 28.738 0.042 0.000 1.414 217 Q HN -0.002 nan 8.270 nan 0.000 0.397 218 E N 0.897 121.290 120.200 0.321 0.000 2.264 218 E HA 0.277 4.627 4.350 0.001 0.000 0.260 218 E C -1.998 174.618 176.600 0.026 0.000 0.961 218 E CA -1.935 54.494 56.400 0.048 0.000 0.834 218 E CB 0.840 30.467 29.700 -0.121 0.000 1.230 218 E HN 0.278 nan 8.360 nan 0.000 0.412 219 P HA -0.066 nan 4.420 nan 0.000 0.219 219 P C 1.016 178.291 177.300 -0.041 0.000 1.146 219 P CA 1.037 64.106 63.100 -0.051 0.000 0.808 219 P CB 0.157 31.788 31.700 -0.115 0.000 0.779 220 C N -2.169 117.080 119.300 -0.086 0.000 2.422 220 C HA -0.123 4.338 4.460 0.001 0.000 0.279 220 C C 2.364 177.329 174.990 -0.042 0.000 1.305 220 C CA 0.832 59.804 59.018 -0.076 0.000 1.757 220 C CB -2.166 25.515 27.740 -0.097 0.000 1.962 220 C HN 0.375 nan 8.230 nan 0.000 0.499 221 H N -0.304 118.792 119.070 0.044 0.000 2.543 221 H HA -0.043 4.514 4.556 0.001 0.000 0.286 221 H C 1.342 176.691 175.328 0.035 0.000 1.037 221 H CA 1.436 57.513 56.048 0.048 0.000 1.250 221 H CB 0.159 29.951 29.762 0.050 0.000 1.373 221 H HN 0.502 nan 8.280 nan 0.000 0.580 222 V N -4.063 115.923 119.914 0.121 0.000 2.841 222 V HA 0.572 4.693 4.120 0.001 0.000 0.363 222 V C 1.031 177.153 176.094 0.046 0.000 1.330 222 V CA 0.162 62.509 62.300 0.078 0.000 1.207 222 V CB 0.408 32.271 31.823 0.066 0.000 1.318 222 V HN 0.368 nan 8.190 nan 0.000 0.603 223 G N -0.064 108.762 108.800 0.044 0.000 2.163 223 G HA2 0.057 4.018 3.960 0.001 0.000 0.213 223 G HA3 0.057 4.018 3.960 0.001 0.000 0.213 223 G C 0.436 175.349 174.900 0.022 0.000 0.991 223 G CA 0.047 45.169 45.100 0.037 0.000 0.653 223 G HN 1.875 nan 8.290 nan 0.000 0.518 224 A N 0.086 122.907 122.820 0.002 0.000 2.425 224 A HA 0.574 4.894 4.320 0.001 0.000 0.249 224 A C 1.073 178.662 177.584 0.007 0.000 1.084 224 A CA 0.781 52.802 52.037 -0.025 0.000 0.781 224 A CB 0.381 19.335 19.000 -0.077 0.000 1.019 224 A HN 0.155 nan 8.150 nan 0.000 0.490 225 D N 0.218 120.622 120.400 0.006 0.000 2.338 225 D HA 0.246 4.886 4.640 0.001 0.000 0.208 225 D C 0.039 176.402 176.300 0.105 0.000 0.997 225 D CA 0.838 54.887 54.000 0.080 0.000 0.880 225 D CB 0.210 40.994 40.800 -0.026 0.000 0.980 225 D HN 0.310 nan 8.370 nan 0.000 0.509 229 G N -1.204 106.839 108.800 -1.262 0.000 2.494 229 G HA2 0.729 4.690 3.960 0.001 0.000 0.308 229 G HA3 0.729 4.690 3.960 0.001 0.000 0.308 229 G C -0.583 174.190 174.900 -0.211 0.000 1.263 229 G CA 0.713 45.508 45.100 -0.509 0.000 0.840 229 G HN 2.212 nan 8.290 nan 0.000 0.479 230 S N -0.851 114.889 115.700 0.067 0.000 2.513 230 S HA 0.579 5.050 4.470 0.001 0.000 0.299 230 S C 0.945 175.699 174.600 0.257 0.000 1.087 230 S CA -0.733 57.545 58.200 0.130 0.000 1.012 230 S CB 1.718 64.945 63.200 0.046 0.000 1.044 230 S HN 0.594 nan 8.310 nan 0.000 0.485 231 L N 2.456 123.831 121.223 0.253 0.000 2.217 231 L HA 0.054 4.395 4.340 0.001 0.000 0.211 231 L C 2.109 179.092 176.870 0.189 0.000 1.107 231 L CA 1.094 56.086 54.840 0.253 0.000 0.783 231 L CB -0.688 41.492 42.059 0.202 0.000 0.919 231 L HN 0.861 nan 8.230 nan 0.000 0.442 232 I N -2.790 117.865 120.570 0.141 0.000 3.369 232 I HA -0.091 4.079 4.170 0.001 0.000 0.288 232 I C 1.212 177.394 176.117 0.108 0.000 1.321 232 I CA 0.702 62.074 61.300 0.120 0.000 1.358 232 I CB -0.331 37.729 38.000 0.101 0.000 1.038 232 I HN 0.136 nan 8.210 nan 0.000 0.516 233 K N 0.700 121.165 120.400 0.108 0.000 2.066 233 K HA 0.381 4.701 4.320 0.001 0.000 0.261 233 K C 0.905 177.598 176.600 0.155 0.000 0.992 233 K CA -0.459 55.876 56.287 0.081 0.000 1.309 233 K CB 0.081 32.548 32.500 -0.055 0.000 2.459 233 K HN -0.090 nan 8.250 nan 0.000 0.942 234 N N 1.919 120.717 118.700 0.164 0.000 2.013 234 N HA -0.120 4.620 4.740 0.001 0.000 0.195 234 N C -1.575 174.115 175.510 0.300 0.000 1.051 234 N CA 1.549 54.733 53.050 0.223 0.000 0.851 234 N CB -1.482 37.146 38.487 0.236 0.000 1.044 234 N HN 0.351 nan 8.380 nan 0.000 0.422 235 P HA -0.002 nan 4.420 nan 0.000 0.242 235 P C 0.723 178.316 177.300 0.488 0.000 1.198 235 P CA 1.014 64.452 63.100 0.564 0.000 0.756 235 P CB -0.427 31.669 31.700 0.661 0.000 0.911 236 G N -0.866 108.134 108.800 0.332 0.000 2.833 236 G HA2 0.263 4.224 3.960 0.001 0.000 0.210 236 G HA3 0.263 4.224 3.960 0.001 0.000 0.210 236 G C 1.241 176.263 174.900 0.204 0.000 1.139 236 G CA 0.450 45.715 45.100 0.274 0.000 0.771 236 G HN 0.352 nan 8.290 nan 0.000 0.535 237 G N -0.400 108.497 108.800 0.162 0.000 2.175 237 G HA2 0.146 4.106 3.960 0.001 0.000 0.265 237 G HA3 0.146 4.106 3.960 0.001 0.000 0.265 237 G C 1.304 176.258 174.900 0.090 0.000 0.979 237 G CA 1.103 46.263 45.100 0.100 0.000 0.663 237 G HN 1.896 nan 8.290 nan 0.000 0.533 238 G N -1.260 107.607 108.800 0.112 0.000 2.143 238 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 238 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 238 G C 0.837 175.783 174.900 0.076 0.000 0.991 238 G CA 0.836 45.998 45.100 0.104 0.000 0.689 238 G HN 1.247 nan 8.290 nan 0.000 0.522 239 I N -0.238 120.382 120.570 0.083 0.000 4.456 239 I HA 0.142 4.312 4.170 0.001 0.000 0.329 239 I C 1.099 177.259 176.117 0.072 0.000 1.313 239 I CA 0.372 61.706 61.300 0.056 0.000 1.205 239 I CB 1.033 39.066 38.000 0.054 0.000 1.179 239 I HN 0.184 nan 8.210 nan 0.000 0.419 240 V N -0.939 119.036 119.914 0.101 0.000 2.385 240 V HA 0.309 4.429 4.120 0.001 0.000 0.269 240 V C 0.844 176.994 176.094 0.092 0.000 1.043 240 V CA -0.555 61.804 62.300 0.099 0.000 0.906 240 V CB 0.989 32.886 31.823 0.123 0.000 0.995 240 V HN 0.182 nan 8.190 nan 0.000 0.467 241 K N 2.361 122.807 120.400 0.077 0.000 2.439 241 K HA 0.123 4.443 4.320 0.001 0.000 0.197 241 K C 0.817 177.460 176.600 0.073 0.000 1.041 241 K CA 1.065 57.397 56.287 0.075 0.000 0.970 241 K CB 0.197 32.736 32.500 0.065 0.000 0.773 241 K HN 0.914 nan 8.250 nan 0.000 0.479 242 T N -2.062 112.535 114.554 0.072 0.000 2.663 242 T HA 0.481 4.832 4.350 0.001 0.000 0.302 242 T C -1.318 173.425 174.700 0.073 0.000 1.523 242 T CA 0.135 62.275 62.100 0.067 0.000 1.011 242 T CB 1.088 69.986 68.868 0.049 0.000 1.841 242 T HN 0.363 nan 8.240 nan 0.000 0.462 243 G N -0.821 108.020 108.800 0.068 0.000 2.712 243 G HA2 0.413 4.374 3.960 0.001 0.000 0.683 243 G HA3 0.413 4.374 3.960 0.001 0.000 0.683 243 G C 0.019 174.978 174.900 0.099 0.000 1.320 243 G CA 0.011 45.153 45.100 0.070 0.000 0.847 243 G HN 1.566 nan 8.290 nan 0.000 0.553 244 G N -1.507 107.354 108.800 0.101 0.000 3.183 244 G HA2 1.114 5.074 3.960 0.001 0.000 0.247 244 G HA3 1.114 5.074 3.960 0.001 0.000 0.247 244 G C -0.831 174.185 174.900 0.192 0.000 1.211 244 G CA 0.329 45.500 45.100 0.118 0.000 0.835 244 G HN 2.375 nan 8.290 nan 0.000 0.604 245 Y N -2.064 118.257 120.300 0.035 0.000 2.573 245 Y HA 0.734 5.285 4.550 0.001 0.000 0.328 245 Y C -1.846 174.086 175.900 0.054 0.000 1.170 245 Y CA -1.458 56.653 58.100 0.019 0.000 1.078 245 Y CB 1.004 39.508 38.460 0.074 0.000 1.341 245 Y HN 0.499 nan 8.280 nan 0.000 0.459 246 I N 4.837 125.518 120.570 0.185 0.000 2.497 246 I HA 0.564 4.734 4.170 0.001 0.000 0.284 246 I C -1.047 175.202 176.117 0.219 0.000 1.060 246 I CA -1.028 60.354 61.300 0.137 0.000 1.071 246 I CB 1.992 40.039 38.000 0.078 0.000 1.216 246 I HN 0.716 nan 8.210 nan 0.000 0.442 247 V N 2.735 122.814 119.914 0.274 0.000 2.823 247 V HA 1.121 5.242 4.120 0.001 0.000 0.312 247 V C -0.111 176.080 176.094 0.162 0.000 1.072 247 V CA -0.026 62.416 62.300 0.237 0.000 0.937 247 V CB 1.486 33.519 31.823 0.351 0.000 1.013 247 V HN 0.890 nan 8.190 nan 0.000 0.430 248 G N 2.644 111.527 108.800 0.138 0.000 2.512 248 G HA2 0.266 4.227 3.960 0.001 0.000 0.181 248 G HA3 0.266 4.227 3.960 0.001 0.000 0.181 248 G C -1.381 173.598 174.900 0.132 0.000 1.173 248 G CA -0.661 44.516 45.100 0.129 0.000 0.988 248 G HN 0.881 nan 8.290 nan 0.000 0.485 249 K N 0.349 120.860 120.400 0.186 0.000 2.205 249 K HA 0.377 4.697 4.320 0.001 0.000 0.279 249 K C 1.123 177.747 176.600 0.038 0.000 1.027 249 K CA -0.035 56.327 56.287 0.125 0.000 0.932 249 K CB 1.748 34.355 32.500 0.178 0.000 1.032 249 K HN 0.538 nan 8.250 nan 0.000 0.466 250 E N 2.478 122.672 120.200 -0.010 0.000 2.147 250 E HA -0.308 4.043 4.350 0.001 0.000 0.199 250 E C 1.527 178.092 176.600 -0.058 0.000 1.005 250 E CA 2.107 58.495 56.400 -0.020 0.000 0.810 250 E CB 0.192 29.879 29.700 -0.023 0.000 0.736 250 E HN 0.655 nan 8.360 nan 0.000 0.460 251 Q N -1.314 118.378 119.800 -0.180 0.000 2.269 251 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 251 Q C 1.483 177.373 176.000 -0.183 0.000 0.946 251 Q CA 1.080 56.743 55.803 -0.232 0.000 0.877 251 Q CB -0.348 28.166 28.738 -0.373 0.000 0.963 251 Q HN 0.416 nan 8.270 nan 0.000 0.472 252 Y N 0.858 121.187 120.300 0.048 0.000 2.420 252 Y HA 0.017 4.568 4.550 0.001 0.000 0.292 252 Y C 2.418 178.350 175.900 0.053 0.000 1.119 252 Y CA 0.037 58.168 58.100 0.051 0.000 1.229 252 Y CB -0.213 38.281 38.460 0.056 0.000 1.026 252 Y HN -0.096 nan 8.280 nan 0.000 0.554 253 V N 0.074 120.087 119.914 0.165 0.000 2.358 253 V HA -0.219 3.901 4.120 0.001 0.000 0.246 253 V C 2.247 178.370 176.094 0.048 0.000 1.047 253 V CA 1.696 64.055 62.300 0.098 0.000 1.035 253 V CB -0.357 31.508 31.823 0.070 0.000 0.658 253 V HN 0.318 nan 8.190 nan 0.000 0.452 254 E N 0.543 120.764 120.200 0.034 0.000 2.086 254 E HA -0.315 4.036 4.350 0.001 0.000 0.205 254 E C 2.307 178.963 176.600 0.093 0.000 1.027 254 E CA 1.992 58.403 56.400 0.018 0.000 0.830 254 E CB -0.534 29.224 29.700 0.096 0.000 0.751 254 E HN 0.602 nan 8.360 nan 0.000 0.456 255 A N 0.523 123.445 122.820 0.170 0.000 1.968 255 A HA -0.131 4.190 4.320 0.001 0.000 0.217 255 A C 2.595 180.257 177.584 0.130 0.000 1.169 255 A CA 1.170 53.331 52.037 0.206 0.000 0.638 255 A CB -0.654 18.445 19.000 0.165 0.000 0.812 255 A HN 0.359 nan 8.150 nan 0.000 0.446 256 C N -0.810 118.542 119.300 0.086 0.000 2.419 256 C HA 0.091 4.552 4.460 0.001 0.000 0.281 256 C C 3.166 178.158 174.990 0.003 0.000 1.336 256 C CA 0.625 59.668 59.018 0.041 0.000 1.770 256 C CB -1.383 26.384 27.740 0.045 0.000 1.929 256 C HN 0.696 nan 8.230 nan 0.000 0.509 257 A N -0.166 122.631 122.820 -0.038 0.000 1.840 257 A HA -0.080 4.241 4.320 0.001 0.000 0.214 257 A C 1.851 179.361 177.584 -0.124 0.000 1.198 257 A CA 1.310 53.266 52.037 -0.136 0.000 0.608 257 A CB -0.957 17.876 19.000 -0.278 0.000 0.839 257 A HN 0.531 nan 8.150 nan 0.000 0.443 258 Y N -0.116 120.186 120.300 0.003 0.000 2.165 258 Y HA -0.225 4.325 4.550 0.001 0.000 0.286 258 Y C 2.583 178.476 175.900 -0.012 0.000 1.155 258 Y CA 1.851 59.949 58.100 -0.003 0.000 1.164 258 Y CB -0.474 37.982 38.460 -0.006 0.000 0.978 258 Y HN 0.296 nan 8.280 nan 0.000 0.513 259 R N 0.820 121.402 120.500 0.136 0.000 2.080 259 R HA -0.170 4.171 4.340 0.001 0.000 0.236 259 R C 2.116 178.427 176.300 0.018 0.000 1.137 259 R CA 1.495 57.627 56.100 0.053 0.000 0.943 259 R CB -1.256 29.064 30.300 0.033 0.000 0.846 259 R HN 0.407 nan 8.270 nan 0.000 0.431 260 L N -0.335 120.890 121.223 0.004 0.000 1.971 260 L HA -0.202 4.138 4.340 0.001 0.000 0.215 260 L C 1.738 178.624 176.870 0.026 0.000 1.072 260 L CA 2.419 57.258 54.840 -0.002 0.000 0.758 260 L CB -0.611 41.441 42.059 -0.012 0.000 0.889 260 L HN 0.326 nan 8.230 nan 0.000 0.433 261 T N -2.532 112.037 114.554 0.025 0.000 3.356 261 T HA 0.218 4.569 4.350 0.001 0.000 0.220 261 T C 0.243 174.973 174.700 0.050 0.000 0.963 261 T CA 0.503 62.623 62.100 0.032 0.000 1.540 261 T CB 0.192 69.071 68.868 0.018 0.000 1.320 261 T HN 0.351 nan 8.240 nan 0.000 0.448 262 S N 0.393 116.141 115.700 0.081 0.000 2.586 262 S HA 0.418 4.888 4.470 0.001 0.000 0.277 262 S C -3.245 171.465 174.600 0.182 0.000 1.131 262 S CA -1.170 57.089 58.200 0.098 0.000 0.848 262 S CB 1.116 64.356 63.200 0.065 0.000 1.091 262 S HN -0.036 nan 8.310 nan 0.000 0.453 263 P HA 0.344 nan 4.420 nan 0.000 0.266 263 P C 0.964 178.339 177.300 0.125 0.000 1.195 263 P CA 1.764 64.941 63.100 0.128 0.000 0.768 263 P CB 0.353 32.036 31.700 -0.029 0.000 0.838 264 G N 1.935 110.836 108.800 0.169 0.000 2.199 264 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 264 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 264 G C 0.672 175.646 174.900 0.123 0.000 0.982 264 G CA 0.296 45.465 45.100 0.115 0.000 0.632 264 G HN 0.503 nan 8.290 nan 0.000 0.529 265 I N -0.438 120.227 120.570 0.158 0.000 3.873 265 I HA 0.341 4.512 4.170 0.001 0.000 0.284 265 I C 2.409 178.539 176.117 0.023 0.000 1.186 265 I CA 0.685 62.047 61.300 0.103 0.000 1.362 265 I CB -0.368 37.676 38.000 0.072 0.000 1.432 265 I HN 0.700 nan 8.210 nan 0.000 0.454 266 G N 2.238 111.004 108.800 -0.055 0.000 2.672 266 G HA2 -0.412 3.549 3.960 0.001 0.000 0.332 266 G HA3 -0.412 3.549 3.960 0.001 0.000 0.332 266 G C 0.718 175.452 174.900 -0.277 0.000 1.213 266 G CA 0.721 45.496 45.100 -0.540 0.000 0.980 266 G HN 0.678 nan 8.290 nan 0.000 0.548 267 A N -0.462 122.214 122.820 -0.240 0.000 2.676 267 A HA 0.687 5.007 4.320 0.001 0.000 0.297 267 A C 1.076 178.630 177.584 -0.050 0.000 1.132 267 A CA 1.124 53.083 52.037 -0.130 0.000 0.972 267 A CB 0.416 19.333 19.000 -0.139 0.000 1.197 267 A HN 0.522 nan 8.150 nan 0.000 0.524 268 E N -0.451 119.752 120.200 0.005 0.000 2.447 268 E HA 0.420 4.771 4.350 0.001 0.000 0.204 268 E C 0.882 177.588 176.600 0.177 0.000 0.977 268 E CA 0.720 57.186 56.400 0.109 0.000 0.950 268 E CB 0.830 30.613 29.700 0.139 0.000 0.975 268 E HN 0.617 nan 8.360 nan 0.000 0.496 269 A N 0.042 122.883 122.820 0.034 0.000 2.578 269 A HA 0.809 5.130 4.320 0.001 0.000 0.255 269 A C -0.086 177.424 177.584 -0.122 0.000 1.251 269 A CA -0.303 51.618 52.037 -0.192 0.000 0.882 269 A CB 0.622 19.404 19.000 -0.363 0.000 1.416 269 A HN 0.183 nan 8.150 nan 0.000 0.462 270 G N -1.542 107.172 108.800 -0.143 0.000 3.405 270 G HA2 0.442 4.402 3.960 0.001 0.000 0.676 270 G HA3 0.442 4.402 3.960 0.001 0.000 0.676 270 G C 0.121 174.972 174.900 -0.082 0.000 1.039 270 G CA 0.011 45.060 45.100 -0.084 0.000 0.855 270 G HN 2.157 nan 8.290 nan 0.000 0.443 271 A N 2.165 124.934 122.820 -0.085 0.000 2.448 271 A HA 0.767 5.087 4.320 0.001 0.000 0.239 271 A C 1.831 179.374 177.584 -0.069 0.000 1.080 271 A CA 1.086 53.074 52.037 -0.081 0.000 0.779 271 A CB 0.438 19.377 19.000 -0.101 0.000 1.026 271 A HN 2.372 nan 8.150 nan 0.000 0.499 272 S N 1.161 116.825 115.700 -0.059 0.000 2.406 272 S HA 0.154 4.624 4.470 0.001 0.000 0.224 272 S C 0.982 175.536 174.600 -0.078 0.000 1.030 272 S CA 0.872 59.048 58.200 -0.041 0.000 0.958 272 S CB -1.114 62.089 63.200 0.005 0.000 0.811 272 S HN 1.153 nan 8.310 nan 0.000 0.489 273 L N -1.300 119.829 121.223 -0.157 0.000 7.187 273 L HA -0.282 4.059 4.340 0.001 0.000 0.053 273 L C -0.005 176.724 176.870 -0.234 0.000 1.569 273 L CA 1.605 56.239 54.840 -0.344 0.000 1.592 273 L CB -1.126 40.748 42.059 -0.308 0.000 2.792 273 L HN 0.400 nan 8.230 nan 0.000 1.114 274 Y N -0.523 119.793 120.300 0.026 0.000 2.882 274 Y HA 0.353 4.904 4.550 0.000 0.000 0.361 274 Y C 1.279 177.198 175.900 0.031 0.000 1.058 274 Y CA 0.577 58.696 58.100 0.032 0.000 1.575 274 Y CB 0.634 39.107 38.460 0.022 0.000 1.383 274 Y HN 0.351 nan 8.280 nan 0.000 0.515 275 S N -0.754 115.025 115.700 0.133 0.000 2.540 275 S HA 0.234 4.705 4.470 0.001 0.000 0.222 275 S C 1.650 176.302 174.600 0.087 0.000 1.008 275 S CA -0.053 58.201 58.200 0.089 0.000 0.939 275 S CB 0.170 63.397 63.200 0.045 0.000 0.865 275 S HN 0.569 nan 8.310 nan 0.000 0.499 276 L N 0.969 122.275 121.223 0.137 0.000 2.209 276 L HA 0.059 4.399 4.340 0.001 0.000 0.207 276 L C 2.639 179.693 176.870 0.307 0.000 1.094 276 L CA 0.927 55.888 54.840 0.202 0.000 0.790 276 L CB -0.232 42.006 42.059 0.299 0.000 0.932 276 L HN 0.387 nan 8.230 nan 0.000 0.447 277 Q N 0.803 120.686 119.800 0.138 0.000 2.020 277 Q HA -0.148 4.193 4.340 0.001 0.000 0.198 277 Q C 0.708 176.666 176.000 -0.070 0.000 0.974 277 Q CA 0.916 56.563 55.803 -0.260 0.000 0.829 277 Q CB 0.074 28.404 28.738 -0.681 0.000 0.894 277 Q HN 0.602 nan 8.270 nan 0.000 0.433 281 Q N 1.109 121.197 119.800 0.480 0.000 2.224 281 Q HA -0.035 4.305 4.340 0.001 0.000 0.203 281 Q C 2.002 178.184 176.000 0.302 0.000 0.970 281 Q CA 1.683 57.700 55.803 0.356 0.000 0.865 281 Q CB -0.230 28.612 28.738 0.173 0.000 0.922 281 Q HN 0.621 nan 8.270 nan 0.000 0.445 282 G N -0.020 108.946 108.800 0.278 0.000 2.408 282 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 282 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 282 G C 1.069 176.133 174.900 0.273 0.000 1.150 282 G CA 0.302 45.543 45.100 0.235 0.000 0.776 282 G HN 0.409 nan 8.290 nan 0.000 0.542 283 F N 0.363 120.420 119.950 0.179 0.000 2.206 283 F HA 0.175 4.703 4.527 0.001 0.000 0.298 283 F C 2.037 177.816 175.800 -0.034 0.000 1.090 283 F CA 0.090 58.123 58.000 0.055 0.000 1.323 283 F CB -0.253 38.789 39.000 0.070 0.000 1.028 283 F HN 0.144 nan 8.300 nan 0.000 0.492 284 F N 0.438 120.363 119.950 -0.041 0.000 2.186 284 F HA -0.116 4.412 4.527 0.002 0.000 0.299 284 F C 1.680 177.318 175.800 -0.270 0.000 1.090 284 F CA 1.571 59.378 58.000 -0.321 0.000 1.307 284 F CB -0.472 38.356 39.000 -0.287 0.000 1.019 284 F HN -0.086 nan 8.300 nan 0.000 0.489 285 L N -0.816 120.282 121.223 -0.207 0.000 2.509 285 L HA 0.124 4.464 4.340 0.001 0.000 0.222 285 L C 2.540 179.288 176.870 -0.204 0.000 1.123 285 L CA 0.510 55.211 54.840 -0.231 0.000 0.856 285 L CB -0.966 41.071 42.059 -0.037 0.000 0.985 285 L HN 0.150 nan 8.230 nan 0.000 0.456 286 A N 1.588 124.255 122.820 -0.256 0.000 1.859 286 A HA -0.146 4.174 4.320 0.001 0.000 0.217 286 A C -0.088 177.325 177.584 -0.284 0.000 1.198 286 A CA 1.750 53.657 52.037 -0.216 0.000 0.629 286 A CB -1.828 17.028 19.000 -0.240 0.000 0.830 286 A HN 0.216 nan 8.150 nan 0.000 0.446 287 P HA -0.209 nan 4.420 nan 0.000 0.216 287 P C 1.491 178.694 177.300 -0.162 0.000 1.150 287 P CA 1.719 64.566 63.100 -0.422 0.000 0.843 287 P CB -0.295 31.052 31.700 -0.588 0.000 0.787 288 H N -0.920 117.992 119.070 -0.264 0.000 2.415 288 H HA 0.007 4.563 4.556 0.001 0.000 0.297 288 H C 1.707 176.976 175.328 -0.098 0.000 1.048 288 H CA 0.896 56.835 56.048 -0.182 0.000 1.365 288 H CB -0.164 29.463 29.762 -0.225 0.000 1.421 288 H HN -0.136 nan 8.280 nan 0.000 0.533 289 V N 1.524 121.319 119.914 -0.199 0.000 2.307 289 V HA -0.230 3.890 4.120 0.001 0.000 0.245 289 V C 3.052 179.092 176.094 -0.090 0.000 1.045 289 V CA 1.568 63.765 62.300 -0.172 0.000 1.024 289 V CB -1.072 30.730 31.823 -0.036 0.000 0.651 289 V HN 0.595 nan 8.190 nan 0.000 0.449 290 A N 0.335 123.143 122.820 -0.021 0.000 1.940 290 A HA -0.137 4.183 4.320 0.001 0.000 0.219 290 A C 2.425 180.019 177.584 0.018 0.000 1.176 290 A CA 1.989 54.055 52.037 0.048 0.000 0.631 290 A CB -1.305 17.770 19.000 0.124 0.000 0.814 290 A HN 0.549 nan 8.150 nan 0.000 0.446 291 G N -0.780 107.995 108.800 -0.042 0.000 2.513 291 G HA2 -0.308 3.652 3.960 0.001 0.000 0.219 291 G HA3 -0.308 3.652 3.960 0.001 0.000 0.219 291 G C 1.531 176.389 174.900 -0.069 0.000 1.160 291 G CA 1.165 46.230 45.100 -0.058 0.000 0.767 291 G HN 0.526 nan 8.290 nan 0.000 0.571 292 Q N 0.470 120.188 119.800 -0.135 0.000 2.084 292 Q HA -0.005 4.335 4.340 0.001 0.000 0.202 292 Q C 2.957 178.990 176.000 0.056 0.000 0.978 292 Q CA 1.433 57.202 55.803 -0.057 0.000 0.844 292 Q CB -0.766 27.898 28.738 -0.122 0.000 0.898 292 Q HN 0.482 nan 8.270 nan 0.000 0.426 293 A N 0.944 123.795 122.820 0.051 0.000 1.969 293 A HA -0.128 4.193 4.320 0.001 0.000 0.218 293 A C 2.144 179.796 177.584 0.114 0.000 1.169 293 A CA 1.226 53.317 52.037 0.090 0.000 0.635 293 A CB -0.518 18.543 19.000 0.102 0.000 0.810 293 A HN 0.327 nan 8.150 nan 0.000 0.445 294 L N -0.217 121.069 121.223 0.105 0.000 2.023 294 L HA -0.055 4.286 4.340 0.001 0.000 0.205 294 L C 2.074 179.048 176.870 0.175 0.000 1.073 294 L CA 2.167 57.083 54.840 0.125 0.000 0.745 294 L CB -0.477 41.643 42.059 0.102 0.000 0.900 294 L HN 0.249 nan 8.230 nan 0.000 0.435 295 K N -0.148 120.336 120.400 0.141 0.000 2.280 295 K HA -0.074 4.246 4.320 0.001 0.000 0.202 295 K C 1.912 178.804 176.600 0.486 0.000 1.047 295 K CA 1.002 57.394 56.287 0.176 0.000 0.942 295 K CB -0.516 31.833 32.500 -0.252 0.000 0.739 295 K HN 0.625 nan 8.250 nan 0.000 0.457 296 G N 1.489 110.482 108.800 0.323 0.000 2.404 296 G HA2 -0.189 3.772 3.960 0.001 0.000 0.213 296 G HA3 -0.189 3.772 3.960 0.001 0.000 0.213 296 G C 1.683 176.746 174.900 0.271 0.000 1.189 296 G CA 0.760 45.994 45.100 0.224 0.000 0.796 296 G HN 0.303 nan 8.290 nan 0.000 0.532 297 A N 0.880 123.827 122.820 0.210 0.000 1.896 297 A HA -0.184 4.137 4.320 0.001 0.000 0.220 297 A C 2.403 180.120 177.584 0.222 0.000 1.206 297 A CA 1.865 54.011 52.037 0.181 0.000 0.647 297 A CB -0.568 18.517 19.000 0.142 0.000 0.828 297 A HN 0.500 nan 8.150 nan 0.000 0.455 298 I N -2.371 118.374 120.570 0.292 0.000 2.353 298 I HA -0.154 4.017 4.170 0.001 0.000 0.248 298 I C 2.229 178.535 176.117 0.314 0.000 1.119 298 I CA 1.661 63.156 61.300 0.325 0.000 1.417 298 I CB -0.146 38.081 38.000 0.379 0.000 1.078 298 I HN 0.399 nan 8.210 nan 0.000 0.421 299 F N 1.582 121.673 119.950 0.236 0.000 2.146 299 F HA -0.213 4.314 4.527 0.001 0.000 0.298 299 F C 2.359 178.258 175.800 0.164 0.000 1.096 299 F CA 2.173 60.260 58.000 0.145 0.000 1.275 299 F CB -0.817 38.295 39.000 0.186 0.000 1.008 299 F HN -0.009 nan 8.300 nan 0.000 0.480 300 T N 0.712 115.354 114.554 0.146 0.000 2.653 300 T HA -0.284 4.067 4.350 0.001 0.000 0.268 300 T C 2.173 176.880 174.700 0.011 0.000 1.035 300 T CA 1.784 63.938 62.100 0.090 0.000 1.154 300 T CB -0.905 68.053 68.868 0.151 0.000 0.862 300 T HN 0.398 nan 8.240 nan 0.000 0.441 301 A N 1.122 123.980 122.820 0.064 0.000 1.897 301 A HA 0.288 4.609 4.320 0.001 0.000 0.215 301 A C 2.620 180.277 177.584 0.122 0.000 1.181 301 A CA 1.634 53.730 52.037 0.098 0.000 0.620 301 A CB -0.995 18.116 19.000 0.186 0.000 0.821 301 A HN 0.511 nan 8.150 nan 0.000 0.443 302 A N -1.675 121.154 122.820 0.015 0.000 2.015 302 A HA 0.030 4.350 4.320 0.001 0.000 0.219 302 A C 2.045 179.512 177.584 -0.195 0.000 1.163 302 A CA 1.273 53.150 52.037 -0.267 0.000 0.646 302 A CB -0.563 18.065 19.000 -0.620 0.000 0.806 302 A HN 0.646 nan 8.150 nan 0.000 0.448 303 F N -0.540 119.117 119.950 -0.489 0.000 2.179 303 F HA 0.039 4.567 4.527 0.001 0.000 0.292 303 F C 1.751 177.425 175.800 -0.210 0.000 1.089 303 F CA 0.512 58.221 58.000 -0.484 0.000 1.295 303 F CB 0.189 38.704 39.000 -0.808 0.000 1.041 303 F HN 0.045 nan 8.300 nan 0.000 0.487 304 L N 0.547 121.654 121.223 -0.192 0.000 2.418 304 L HA -0.083 4.258 4.340 0.001 0.000 0.218 304 L C 1.895 178.684 176.870 -0.136 0.000 1.125 304 L CA 1.102 55.804 54.840 -0.230 0.000 0.835 304 L CB -1.071 40.881 42.059 -0.179 0.000 0.953 304 L HN 0.256 nan 8.230 nan 0.000 0.454 305 E N 0.913 121.077 120.200 -0.059 0.000 2.005 305 E HA -0.266 4.085 4.350 0.001 0.000 0.198 305 E C 2.042 178.628 176.600 -0.022 0.000 1.010 305 E CA 1.698 58.097 56.400 -0.002 0.000 0.825 305 E CB 0.157 29.923 29.700 0.110 0.000 0.769 305 E HN 0.014 nan 8.360 nan 0.000 0.456 306 K N 0.068 120.457 120.400 -0.017 0.000 2.059 306 K HA -0.147 4.173 4.320 0.001 0.000 0.212 306 K C 2.050 178.623 176.600 -0.045 0.000 1.050 306 K CA 1.575 57.856 56.287 -0.010 0.000 0.927 306 K CB -0.443 32.074 32.500 0.029 0.000 0.714 306 K HN 0.193 nan 8.250 nan 0.000 0.447 307 L N -0.936 120.212 121.223 -0.124 0.000 2.275 307 L HA -0.003 4.337 4.340 0.001 0.000 0.215 307 L C 1.089 177.910 176.870 -0.082 0.000 1.119 307 L CA 0.516 55.271 54.840 -0.142 0.000 0.790 307 L CB -0.584 41.301 42.059 -0.289 0.000 0.919 307 L HN 0.469 nan 8.230 nan 0.000 0.443 311 T N -1.683 112.788 114.554 -0.140 0.000 2.929 311 T HA 0.869 5.219 4.350 0.001 0.000 0.284 311 T C -0.271 174.352 174.700 -0.128 0.000 1.014 311 T CA -0.656 61.352 62.100 -0.153 0.000 1.051 311 T CB 1.928 70.741 68.868 -0.092 0.000 1.028 311 T HN 0.220 nan 8.240 nan 0.000 0.485 312 S N 2.290 117.904 115.700 -0.142 0.000 2.566 312 S HA 0.588 5.058 4.470 0.001 0.000 0.273 312 S C -3.009 171.534 174.600 -0.094 0.000 1.157 312 S CA -1.194 56.935 58.200 -0.117 0.000 0.938 312 S CB 1.336 64.454 63.200 -0.137 0.000 1.087 312 S HN 0.577 nan 8.310 nan 0.000 0.474 313 P HA 0.211 nan 4.420 nan 0.000 0.270 313 P C -0.858 176.410 177.300 -0.052 0.000 1.227 313 P CA -0.106 62.959 63.100 -0.058 0.000 0.788 313 P CB 0.308 31.987 31.700 -0.035 0.000 0.926 314 A N 2.688 125.452 122.820 -0.094 0.000 2.407 314 A HA 0.096 4.417 4.320 0.001 0.000 0.248 314 A C 1.455 178.961 177.584 -0.130 0.000 1.082 314 A CA -0.546 51.407 52.037 -0.140 0.000 0.785 314 A CB -0.372 18.472 19.000 -0.259 0.000 1.020 314 A HN 0.847 nan 8.150 nan 0.000 0.489 315 W N 2.700 123.993 121.300 -0.012 0.000 2.363 315 W HA -0.192 4.469 4.660 0.001 0.000 0.296 315 W C 0.942 177.474 176.519 0.022 0.000 1.212 315 W CA 1.280 58.633 57.345 0.013 0.000 1.260 315 W CB -0.785 28.680 29.460 0.007 0.000 1.131 315 W HN 0.846 nan 8.180 nan 0.000 0.530 316 N N 1.647 119.898 118.700 -0.750 0.000 2.398 316 N HA 0.098 4.839 4.740 0.001 0.000 0.188 316 N C 0.538 175.870 175.510 -0.296 0.000 1.122 316 N CA 0.608 53.295 53.050 -0.605 0.000 0.866 316 N CB -0.558 37.172 38.487 -1.262 0.000 0.970 316 N HN 0.040 nan 8.380 nan 0.000 0.462 317 A N 1.877 124.557 122.820 -0.233 0.000 2.407 317 A HA 0.422 4.743 4.320 0.001 0.000 0.248 317 A C -2.024 175.536 177.584 -0.040 0.000 1.082 317 A CA -0.976 50.986 52.037 -0.125 0.000 0.785 317 A CB -0.253 18.681 19.000 -0.111 0.000 1.020 317 A HN 0.114 nan 8.150 nan 0.000 0.489 318 P HA 0.147 nan 4.420 nan 0.000 0.270 318 P C -0.603 176.712 177.300 0.025 0.000 1.221 318 P CA 0.263 63.371 63.100 0.013 0.000 0.788 318 P CB 0.320 32.028 31.700 0.013 0.000 0.904 319 R N 0.344 120.871 120.500 0.045 0.000 2.538 319 R HA 0.344 4.684 4.340 0.001 0.000 0.292 319 R C 0.278 176.611 176.300 0.055 0.000 1.008 319 R CA -0.389 55.741 56.100 0.049 0.000 0.896 319 R CB 1.107 31.449 30.300 0.070 0.000 1.187 319 R HN 0.367 nan 8.270 nan 0.000 0.440 320 T N -0.256 114.328 114.554 0.049 0.000 3.044 320 T HA 0.089 4.439 4.350 0.001 0.000 0.260 320 T C -0.368 174.370 174.700 0.064 0.000 1.019 320 T CA 0.497 62.632 62.100 0.058 0.000 0.921 320 T CB 0.164 69.069 68.868 0.061 0.000 1.053 320 T HN 0.749 nan 8.240 nan 0.000 0.533 321 D N -0.772 119.665 120.400 0.062 0.000 2.851 321 D HA 0.178 4.818 4.640 0.001 0.000 0.339 321 D C -0.131 176.210 176.300 0.070 0.000 1.347 321 D CA -0.736 53.314 54.000 0.083 0.000 0.888 321 D CB 0.016 40.868 40.800 0.086 0.000 1.431 321 D HN 0.064 nan 8.370 nan 0.000 0.509 322 L N -0.143 121.131 121.223 0.084 0.000 2.741 322 L HA 0.292 4.633 4.340 0.001 0.000 0.237 322 L C -0.091 176.773 176.870 -0.011 0.000 1.178 322 L CA -0.374 54.513 54.840 0.077 0.000 0.973 322 L CB -0.113 42.038 42.059 0.155 0.000 1.255 322 L HN 0.252 nan 8.230 nan 0.000 0.498 323 I N 0.935 121.451 120.570 -0.090 0.000 2.496 323 I HA 0.254 4.425 4.170 0.001 0.000 0.285 323 I C 0.159 176.266 176.117 -0.018 0.000 1.080 323 I CA 0.322 61.547 61.300 -0.125 0.000 1.404 323 I CB 0.842 38.719 38.000 -0.205 0.000 1.403 323 I HN 0.145 nan 8.210 nan 0.000 0.539 324 Q N 4.748 124.565 119.800 0.028 0.000 2.353 324 Q HA 0.671 5.011 4.340 0.001 0.000 0.275 324 Q C -1.353 174.630 176.000 -0.029 0.000 1.029 324 Q CA -0.664 55.145 55.803 0.011 0.000 0.848 324 Q CB 2.164 30.923 28.738 0.035 0.000 1.390 324 Q HN 0.755 nan 8.270 nan 0.000 0.401 325 S N 1.239 116.844 115.700 -0.159 0.000 2.550 325 S HA 0.889 5.360 4.470 0.001 0.000 0.270 325 S C -1.091 173.284 174.600 -0.376 0.000 1.145 325 S CA -0.075 57.909 58.200 -0.361 0.000 0.852 325 S CB 1.127 63.916 63.200 -0.684 0.000 1.119 325 S HN 1.394 nan 8.310 nan 0.000 0.465 326 V N -0.133 119.463 119.914 -0.529 0.000 2.876 326 V HA 0.719 4.839 4.120 0.001 0.000 0.312 326 V C -1.175 174.435 176.094 -0.807 0.000 1.085 326 V CA -0.914 61.007 62.300 -0.632 0.000 0.945 326 V CB 1.523 32.899 31.823 -0.745 0.000 1.017 326 V HN 0.983 nan 8.190 nan 0.000 0.428 327 Q N 2.494 121.938 119.800 -0.595 0.000 2.368 327 Q HA 0.522 4.862 4.340 0.001 0.000 0.256 327 Q C -0.508 175.256 176.000 -0.394 0.000 0.980 327 Q CA -0.376 55.158 55.803 -0.449 0.000 0.887 327 Q CB 1.538 30.129 28.738 -0.245 0.000 1.221 327 Q HN 0.807 nan 8.270 nan 0.000 0.458 328 F N 0.904 120.801 119.950 -0.088 0.000 2.569 328 F HA -0.008 4.519 4.527 0.001 0.000 0.295 328 F C 0.721 176.518 175.800 -0.003 0.000 1.115 328 F CA 0.186 58.138 58.000 -0.079 0.000 1.450 328 F CB 0.345 39.281 39.000 -0.107 0.000 1.107 328 F HN 0.585 nan 8.300 nan 0.000 0.563 329 D N -0.664 119.876 120.400 0.233 0.000 2.837 329 D HA -0.226 4.415 4.640 0.001 0.000 0.195 329 D C -0.182 176.307 176.300 0.316 0.000 1.033 329 D CA 1.592 55.730 54.000 0.231 0.000 1.021 329 D CB -1.116 39.746 40.800 0.103 0.000 1.101 329 D HN 0.428 nan 8.370 nan 0.000 0.431 330 D N -0.216 120.294 120.400 0.183 0.000 2.863 330 D HA 0.231 4.871 4.640 0.001 0.000 0.245 330 D C 0.779 176.773 176.300 -0.510 0.000 1.211 330 D CA -0.609 53.327 54.000 -0.106 0.000 0.888 330 D CB 1.619 42.387 40.800 -0.053 0.000 1.483 330 D HN -0.096 nan 8.370 nan 0.000 0.533 331 K N 2.568 122.347 120.400 -1.035 0.000 2.020 331 K HA -0.205 4.116 4.320 0.001 0.000 0.212 331 K C 0.470 176.836 176.600 -0.390 0.000 1.050 331 K CA 1.608 57.318 56.287 -0.962 0.000 0.929 331 K CB 0.041 32.125 32.500 -0.693 0.000 0.714 331 K HN 0.413 nan 8.250 nan 0.000 0.443 332 D N 0.331 120.574 120.400 -0.261 0.000 2.263 332 D HA -0.086 4.555 4.640 0.001 0.000 0.208 332 D C 1.151 177.353 176.300 -0.163 0.000 0.971 332 D CA 0.613 54.517 54.000 -0.160 0.000 0.867 332 D CB -0.020 40.714 40.800 -0.111 0.000 0.929 332 D HN 0.229 nan 8.370 nan 0.000 0.492 336 A N 1.267 124.025 122.820 -0.103 0.000 1.892 336 A HA -0.268 4.053 4.320 0.001 0.000 0.218 336 A C 2.042 179.566 177.584 -0.099 0.000 1.188 336 A CA 2.283 54.255 52.037 -0.110 0.000 0.631 336 A CB -0.948 17.980 19.000 -0.118 0.000 0.822 336 A HN 0.467 nan 8.150 nan 0.000 0.447 337 F N 0.465 120.247 119.950 -0.281 0.000 2.046 337 F HA -0.278 4.250 4.527 0.001 0.000 0.297 337 F C 2.587 178.323 175.800 -0.107 0.000 1.123 337 F CA 2.040 59.882 58.000 -0.264 0.000 1.199 337 F CB -0.685 37.977 39.000 -0.564 0.000 0.972 337 F HN 0.312 nan 8.300 nan 0.000 0.474 338 C N 0.220 119.655 119.300 0.225 0.000 2.419 338 C HA -0.168 4.293 4.460 0.001 0.000 0.283 338 C C 2.609 177.622 174.990 0.038 0.000 1.373 338 C CA 1.025 60.153 59.018 0.184 0.000 1.781 338 C CB -1.444 26.397 27.740 0.168 0.000 1.886 338 C HN 0.579 nan 8.230 nan 0.000 0.520 339 Q N 0.746 120.523 119.800 -0.040 0.000 2.096 339 Q HA -0.028 4.313 4.340 0.001 0.000 0.197 339 Q C 2.623 178.593 176.000 -0.050 0.000 0.964 339 Q CA 1.395 57.147 55.803 -0.084 0.000 0.838 339 Q CB -0.372 28.270 28.738 -0.161 0.000 0.906 339 Q HN 0.685 nan 8.270 nan 0.000 0.444 340 A N 1.480 124.237 122.820 -0.105 0.000 1.927 340 A HA -0.230 4.090 4.320 0.001 0.000 0.220 340 A C 2.034 179.575 177.584 -0.071 0.000 1.185 340 A CA 1.418 53.388 52.037 -0.111 0.000 0.639 340 A CB -0.697 18.131 19.000 -0.287 0.000 0.820 340 A HN 0.287 nan 8.150 nan 0.000 0.451 341 I N -0.911 119.594 120.570 -0.107 0.000 2.163 341 I HA -0.217 3.954 4.170 0.001 0.000 0.240 341 I C 2.666 178.803 176.117 0.033 0.000 1.081 341 I CA 1.971 63.243 61.300 -0.045 0.000 1.353 341 I CB -1.242 36.765 38.000 0.012 0.000 1.054 341 I HN 0.480 nan 8.210 nan 0.000 0.407 342 Q N 0.510 120.346 119.800 0.060 0.000 2.297 342 Q HA -0.250 4.090 4.340 0.001 0.000 0.208 342 Q C 2.007 178.088 176.000 0.136 0.000 0.981 342 Q CA 1.622 57.481 55.803 0.095 0.000 0.876 342 Q CB -0.577 28.214 28.738 0.088 0.000 0.921 342 Q HN 0.611 nan 8.270 nan 0.000 0.446 343 Y N -1.310 118.986 120.300 -0.006 0.000 2.448 343 Y HA 0.238 4.789 4.550 0.001 0.000 0.289 343 Y C 1.701 177.603 175.900 0.003 0.000 1.114 343 Y CA 0.675 58.775 58.100 -0.000 0.000 1.235 343 Y CB 0.126 38.571 38.460 -0.025 0.000 1.045 343 Y HN 0.199 nan 8.280 nan 0.000 0.554 344 A N -0.511 122.269 122.820 -0.067 0.000 2.218 344 A HA 0.175 4.496 4.320 0.001 0.000 0.209 344 A C 1.112 178.709 177.584 0.021 0.000 1.168 344 A CA 0.166 52.148 52.037 -0.093 0.000 0.804 344 A CB -0.444 18.535 19.000 -0.036 0.000 0.834 344 A HN 0.256 nan 8.150 nan 0.000 0.482 345 S N 1.062 116.782 115.700 0.033 0.000 2.593 345 S HA 0.271 4.742 4.470 0.001 0.000 0.269 345 S C -1.314 173.229 174.600 -0.095 0.000 1.334 345 S CA -0.782 57.458 58.200 0.067 0.000 1.015 345 S CB 0.792 64.021 63.200 0.049 0.000 0.912 345 S HN 0.335 nan 8.310 nan 0.000 0.541 346 P HA 0.057 nan 4.420 nan 0.000 0.214 346 P C 0.342 177.461 177.300 -0.302 0.000 1.162 346 P CA 0.733 63.660 63.100 -0.287 0.000 0.871 346 P CB -0.292 31.161 31.700 -0.412 0.000 0.783 347 I N -3.863 116.458 120.570 -0.415 0.000 2.392 347 I HA 0.502 4.672 4.170 0.001 0.000 0.295 347 I C -0.151 175.891 176.117 -0.125 0.000 0.985 347 I CA -0.600 60.527 61.300 -0.288 0.000 1.221 347 I CB 0.606 38.384 38.000 -0.371 0.000 1.366 347 I HN -0.140 nan 8.210 nan 0.000 0.467 348 N N 3.298 121.980 118.700 -0.030 0.000 2.816 348 N HA -0.180 4.561 4.740 0.001 0.000 0.247 348 N C 0.725 176.406 175.510 0.285 0.000 1.100 348 N CA 0.974 54.154 53.050 0.217 0.000 0.687 348 N CB -1.213 37.360 38.487 0.143 0.000 1.003 348 N HN 0.852 nan 8.380 nan 0.000 0.554 349 S N -0.231 115.537 115.700 0.113 0.000 2.419 349 S HA -0.181 4.290 4.470 0.001 0.000 0.235 349 S C 1.476 176.312 174.600 0.393 0.000 1.019 349 S CA 1.519 59.805 58.200 0.143 0.000 0.982 349 S CB -0.202 62.963 63.200 -0.058 0.000 0.789 349 S HN 0.684 nan 8.310 nan 0.000 0.490 350 H N -1.344 117.841 119.070 0.192 0.000 2.592 350 H HA 0.273 4.830 4.556 0.001 0.000 0.265 350 H C 0.194 175.663 175.328 0.235 0.000 0.955 350 H CA -0.923 55.248 56.048 0.205 0.000 1.175 350 H CB -0.783 29.079 29.762 0.166 0.000 1.433 350 H HN 0.350 nan 8.280 nan 0.000 0.537 351 F N 4.037 124.039 119.950 0.087 0.000 2.605 351 F HA 0.221 4.749 4.527 0.001 0.000 0.352 351 F C 0.603 176.421 175.800 0.029 0.000 1.236 351 F CA -0.737 57.240 58.000 -0.039 0.000 1.267 351 F CB -0.142 38.822 39.000 -0.061 0.000 1.632 351 F HN 0.080 nan 8.300 nan 0.000 0.639 352 T N 5.001 119.522 114.554 -0.056 0.000 2.901 352 T HA 0.323 4.673 4.350 0.001 0.000 0.301 352 T C -2.493 172.001 174.700 -0.342 0.000 1.012 352 T CA -1.577 60.433 62.100 -0.150 0.000 1.135 352 T CB 0.742 69.497 68.868 -0.189 0.000 0.936 352 T HN 0.274 nan 8.240 nan 0.000 0.539 353 P HA 0.332 nan 4.420 nan 0.000 0.286 353 P C -1.447 175.564 177.300 -0.482 0.000 1.269 353 P CA -0.396 62.547 63.100 -0.262 0.000 0.787 353 P CB 0.367 32.009 31.700 -0.097 0.000 0.920 354 Y N 0.447 120.716 120.300 -0.051 0.000 2.630 354 Y HA 0.529 5.080 4.550 0.001 0.000 0.337 354 Y C 0.707 176.606 175.900 -0.002 0.000 1.051 354 Y CA -1.260 56.820 58.100 -0.034 0.000 1.121 354 Y CB 1.247 39.673 38.460 -0.057 0.000 1.299 354 Y HN 0.390 nan 8.280 nan 0.000 0.498 355 A N 1.971 124.909 122.820 0.195 0.000 2.522 355 A HA 0.226 4.547 4.320 0.001 0.000 0.256 355 A C -0.559 177.100 177.584 0.124 0.000 1.086 355 A CA -0.016 52.097 52.037 0.127 0.000 0.763 355 A CB -0.724 18.341 19.000 0.109 0.000 1.024 355 A HN 0.728 nan 8.150 nan 0.000 0.502 356 N N 0.664 119.430 118.700 0.111 0.000 2.362 356 N HA 0.446 5.186 4.740 0.001 0.000 0.298 356 N C -0.283 175.307 175.510 0.135 0.000 1.048 356 N CA -0.380 52.745 53.050 0.125 0.000 0.858 356 N CB 0.857 39.411 38.487 0.112 0.000 1.218 356 N HN 0.674 nan 8.380 nan 0.000 0.488 360 G N 0.771 109.406 108.800 -0.275 0.000 2.708 360 G HA2 -0.284 3.677 3.960 0.001 0.000 0.229 360 G HA3 -0.284 3.677 3.960 0.001 0.000 0.229 360 G C -0.154 174.484 174.900 -0.438 0.000 1.236 360 G CA 0.201 45.048 45.100 -0.422 0.000 0.749 360 G HN 0.532 nan 8.290 nan 0.000 0.515 361 Y N 1.781 121.976 120.300 -0.175 0.000 2.365 361 Y HA 0.546 5.097 4.550 0.001 0.000 0.340 361 Y C 1.240 177.057 175.900 -0.137 0.000 1.016 361 Y CA -0.175 57.835 58.100 -0.149 0.000 1.196 361 Y CB 1.153 39.510 38.460 -0.172 0.000 1.167 361 Y HN 0.280 nan 8.280 nan 0.000 0.509 362 E N 1.872 122.111 120.200 0.066 0.000 2.461 362 E HA -0.060 4.291 4.350 0.001 0.000 0.196 362 E C -0.853 175.788 176.600 0.069 0.000 1.129 362 E CA 0.324 56.763 56.400 0.065 0.000 0.902 362 E CB -0.001 29.732 29.700 0.056 0.000 0.963 362 E HN 0.815 nan 8.360 nan 0.000 0.503 363 D N -0.463 119.970 120.400 0.056 0.000 2.423 363 D HA 0.185 4.826 4.640 0.001 0.000 0.235 363 D C -0.966 175.346 176.300 0.020 0.000 1.011 363 D CA -0.667 53.360 54.000 0.046 0.000 0.963 363 D CB 1.337 42.155 40.800 0.030 0.000 1.349 363 D HN -0.053 nan 8.370 nan 0.000 0.508 364 D N 0.491 120.920 120.400 0.049 0.000 2.264 364 D HA 0.371 5.012 4.640 0.001 0.000 0.249 364 D C -0.196 176.122 176.300 0.029 0.000 1.070 364 D CA -0.341 53.687 54.000 0.046 0.000 0.912 364 D CB 1.781 42.634 40.800 0.090 0.000 1.193 364 D HN 0.157 nan 8.370 nan 0.000 0.427 365 V N -1.051 118.873 119.914 0.017 0.000 3.046 365 V HA 0.713 4.834 4.120 0.001 0.000 0.316 365 V C -0.408 175.721 176.094 0.057 0.000 1.104 365 V CA -0.860 61.453 62.300 0.021 0.000 1.006 365 V CB 2.005 33.805 31.823 -0.040 0.000 1.058 365 V HN 0.577 nan 8.190 nan 0.000 0.440 369 A N 1.384 124.281 122.820 0.127 0.000 2.562 369 A HA 0.653 4.974 4.320 0.001 0.000 0.297 369 A C -0.014 177.631 177.584 0.102 0.000 1.100 369 A CA 0.343 52.452 52.037 0.120 0.000 0.914 369 A CB 0.289 19.365 19.000 0.127 0.000 1.490 369 A HN 2.272 nan 8.150 nan 0.000 0.391 370 G N 2.348 111.195 108.800 0.079 0.000 3.005 370 G HA2 0.529 4.489 3.960 0.001 0.000 0.342 370 G HA3 0.529 4.489 3.960 0.001 0.000 0.342 370 G C 0.055 174.923 174.900 -0.052 0.000 1.101 370 G CA 0.305 45.420 45.100 0.024 0.000 1.225 370 G HN 1.138 nan 8.290 nan 0.000 0.462 371 T N -1.521 113.005 114.554 -0.047 0.000 2.912 371 T HA 0.487 4.838 4.350 0.001 0.000 0.288 371 T C 0.795 175.439 174.700 -0.093 0.000 1.030 371 T CA -0.766 61.308 62.100 -0.043 0.000 1.020 371 T CB 1.467 70.383 68.868 0.080 0.000 1.056 371 T HN 0.032 nan 8.240 nan 0.000 0.480 372 F N 0.634 120.610 119.950 0.043 0.000 2.216 372 F HA 0.220 4.748 4.527 0.001 0.000 0.300 372 F C 1.062 176.885 175.800 0.038 0.000 1.085 372 F CA 0.627 58.645 58.000 0.030 0.000 1.326 372 F CB 0.014 39.026 39.000 0.021 0.000 1.027 372 F HN 0.398 nan 8.300 nan 0.000 0.497 373 I N 0.338 121.037 120.570 0.215 0.000 2.530 373 I HA 0.129 4.299 4.170 0.001 0.000 0.297 373 I C 0.239 176.420 176.117 0.108 0.000 1.011 373 I CA -1.001 60.386 61.300 0.145 0.000 1.107 373 I CB 1.209 39.293 38.000 0.140 0.000 1.285 373 I HN -0.046 nan 8.210 nan 0.000 0.436 374 Q N 4.001 123.852 119.800 0.086 0.000 2.257 374 Q HA 0.203 4.544 4.340 0.001 0.000 0.273 374 Q C 0.916 176.969 176.000 0.088 0.000 1.153 374 Q CA 0.965 56.813 55.803 0.075 0.000 0.922 374 Q CB 0.070 28.844 28.738 0.060 0.000 1.242 374 Q HN 1.011 nan 8.270 nan 0.000 0.409 375 G N 2.743 111.602 108.800 0.099 0.000 2.143 375 G HA2 -0.314 3.647 3.960 0.001 0.000 0.249 375 G HA3 -0.314 3.647 3.960 0.001 0.000 0.249 375 G C 0.161 175.130 174.900 0.115 0.000 0.981 375 G CA -0.033 45.134 45.100 0.110 0.000 0.665 375 G HN 0.995 nan 8.290 nan 0.000 0.528 376 A N 1.058 123.949 122.820 0.119 0.000 2.639 376 A HA 0.602 4.923 4.320 0.001 0.000 0.295 376 A C 1.544 179.212 177.584 0.140 0.000 1.443 376 A CA 1.197 53.309 52.037 0.125 0.000 1.117 376 A CB -0.207 18.875 19.000 0.138 0.000 1.098 376 A HN 1.714 nan 8.150 nan 0.000 0.552 377 S N 1.992 117.776 115.700 0.139 0.000 2.701 377 S HA -0.018 4.453 4.470 0.001 0.000 0.220 377 S C 1.153 175.876 174.600 0.204 0.000 0.954 377 S CA 0.448 58.760 58.200 0.187 0.000 0.936 377 S CB -0.433 62.917 63.200 0.251 0.000 0.777 377 S HN 0.688 nan 8.310 nan 0.000 0.518 378 I N 1.804 122.474 120.570 0.166 0.000 2.928 378 I HA 0.184 4.355 4.170 0.001 0.000 0.266 378 I C 0.468 176.685 176.117 0.167 0.000 1.234 378 I CA 0.142 61.542 61.300 0.166 0.000 1.483 378 I CB -0.155 37.933 38.000 0.148 0.000 1.097 378 I HN 0.302 nan 8.210 nan 0.000 0.455 379 E N 0.319 120.625 120.200 0.176 0.000 2.283 379 E HA 0.248 4.599 4.350 0.001 0.000 0.271 379 E C -0.653 176.055 176.600 0.180 0.000 1.031 379 E CA -1.230 55.287 56.400 0.196 0.000 0.868 379 E CB 1.357 31.180 29.700 0.205 0.000 1.094 379 E HN 0.018 nan 8.360 nan 0.000 0.401 380 L N 2.573 123.910 121.223 0.191 0.000 2.628 380 L HA -0.012 4.329 4.340 0.001 0.000 0.274 380 L C -0.424 176.521 176.870 0.126 0.000 1.209 380 L CA 1.034 55.939 54.840 0.109 0.000 0.930 380 L CB -0.034 41.992 42.059 -0.055 0.000 1.183 380 L HN 0.532 nan 8.230 nan 0.000 0.492 381 S N 4.545 120.321 115.700 0.126 0.000 2.603 381 S HA 0.881 5.352 4.470 0.001 0.000 0.274 381 S C -0.819 173.876 174.600 0.159 0.000 1.168 381 S CA -0.265 58.018 58.200 0.139 0.000 0.963 381 S CB 1.262 64.550 63.200 0.146 0.000 1.078 381 S HN 1.041 nan 8.310 nan 0.000 0.477 382 A N 2.768 125.695 122.820 0.177 0.000 2.320 382 A HA 0.974 5.295 4.320 0.001 0.000 0.334 382 A C -0.371 177.339 177.584 0.211 0.000 1.147 382 A CA -0.132 52.038 52.037 0.221 0.000 0.820 382 A CB 0.819 19.999 19.000 0.300 0.000 1.218 382 A HN 1.398 nan 8.150 nan 0.000 0.482 383 D N -1.474 119.067 120.400 0.235 0.000 2.926 383 D HA 0.531 5.172 4.640 0.001 0.000 0.272 383 D C -0.628 175.846 176.300 0.290 0.000 1.172 383 D CA 0.229 54.367 54.000 0.229 0.000 0.731 383 D CB 0.288 41.215 40.800 0.212 0.000 1.282 383 D HN 1.474 nan 8.370 nan 0.000 0.430 384 G N -0.534 108.410 108.800 0.241 0.000 2.377 384 G HA2 0.532 4.493 3.960 0.001 0.000 0.297 384 G HA3 0.532 4.493 3.960 0.001 0.000 0.297 384 G C -3.266 171.708 174.900 0.124 0.000 1.547 384 G CA -1.044 44.207 45.100 0.251 0.000 0.833 384 G HN 0.479 nan 8.290 nan 0.000 0.583 385 P HA 0.316 nan 4.420 nan 0.000 0.276 385 P C 0.150 177.490 177.300 0.066 0.000 1.243 385 P CA -0.162 62.932 63.100 -0.010 0.000 0.768 385 P CB 0.998 32.641 31.700 -0.096 0.000 0.856 386 I N 5.454 126.079 120.570 0.092 0.000 2.453 386 I HA 0.102 4.273 4.170 0.001 0.000 0.300 386 I C 1.172 177.401 176.117 0.187 0.000 1.159 386 I CA 0.415 61.828 61.300 0.189 0.000 1.379 386 I CB -0.803 37.290 38.000 0.154 0.000 1.460 386 I HN 0.387 nan 8.210 nan 0.000 0.601 387 R N 4.998 125.578 120.500 0.134 0.000 2.728 387 R HA 0.471 4.812 4.340 0.001 0.000 0.259 387 R C -3.375 172.532 176.300 -0.654 0.000 1.057 387 R CA -1.632 54.377 56.100 -0.152 0.000 0.908 387 R CB 0.601 30.849 30.300 -0.086 0.000 1.259 387 R HN -0.062 nan 8.270 nan 0.000 0.472 388 P HA 0.119 nan 4.420 nan 0.000 0.269 388 P C -2.031 174.994 177.300 -0.457 0.000 1.215 388 P CA -0.997 61.519 63.100 -0.974 0.000 0.780 388 P CB 0.236 31.614 31.700 -0.536 0.000 0.898 389 P HA 0.191 nan 4.420 nan 0.000 0.218 389 P C -1.001 176.187 177.300 -0.187 0.000 1.826 389 P CA -0.588 62.341 63.100 -0.286 0.000 0.946 389 P CB -0.461 31.153 31.700 -0.143 0.000 1.728 390 Y N -2.755 117.516 120.300 -0.048 0.000 3.038 390 Y HA -0.185 4.365 4.550 0.001 0.000 0.176 390 Y C 0.153 175.989 175.900 -0.106 0.000 1.628 390 Y CA -0.201 57.883 58.100 -0.025 0.000 1.020 390 Y CB -2.516 35.970 38.460 0.044 0.000 1.423 390 Y HN -0.008 nan 8.280 nan 0.000 0.418 391 V N 0.789 120.653 119.914 -0.082 0.000 2.385 391 V HA 0.735 4.856 4.120 0.001 0.000 0.269 391 V C 0.600 176.561 176.094 -0.222 0.000 1.043 391 V CA -0.247 61.899 62.300 -0.257 0.000 0.906 391 V CB 1.467 33.096 31.823 -0.323 0.000 0.995 391 V HN 0.585 nan 8.190 nan 0.000 0.467 392 A N 5.111 127.767 122.820 -0.274 0.000 2.304 392 A HA 0.729 5.049 4.320 0.001 0.000 0.314 392 A C -0.896 176.575 177.584 -0.188 0.000 1.187 392 A CA -0.529 51.454 52.037 -0.089 0.000 0.810 392 A CB 0.363 19.450 19.000 0.145 0.000 1.183 392 A HN 0.712 nan 8.150 nan 0.000 0.487 393 Y N 1.688 121.978 120.300 -0.016 0.000 2.496 393 Y HA 0.321 4.871 4.550 0.001 0.000 0.334 393 Y C 0.295 176.201 175.900 0.011 0.000 1.080 393 Y CA 0.440 58.508 58.100 -0.053 0.000 1.355 393 Y CB 0.832 39.229 38.460 -0.106 0.000 1.193 393 Y HN 0.340 nan 8.280 nan 0.000 0.523 394 V N 5.372 125.358 119.914 0.121 0.000 2.305 394 V HA 0.321 4.442 4.120 0.001 0.000 0.275 394 V C -0.435 175.737 176.094 0.131 0.000 1.020 394 V CA -0.674 61.722 62.300 0.160 0.000 0.811 394 V CB 0.454 32.406 31.823 0.215 0.000 1.031 394 V HN 0.784 nan 8.190 nan 0.000 0.439 395 Q N 2.770 122.644 119.800 0.124 0.000 2.615 395 Q HA 0.869 5.209 4.340 0.001 0.000 0.298 395 Q C 0.076 176.143 176.000 0.112 0.000 1.023 395 Q CA -0.529 55.335 55.803 0.102 0.000 0.768 395 Q CB 2.804 31.580 28.738 0.064 0.000 1.500 395 Q HN 1.080 nan 8.270 nan 0.000 0.441 396 G N -1.408 107.463 108.800 0.118 0.000 2.746 396 G HA2 0.357 4.318 3.960 0.001 0.000 0.685 396 G HA3 0.357 4.318 3.960 0.001 0.000 0.685 396 G C -0.108 174.855 174.900 0.106 0.000 1.350 396 G CA -0.022 45.157 45.100 0.132 0.000 0.837 396 G HN 1.721 nan 8.290 nan 0.000 0.564 397 G N -1.397 107.482 108.800 0.132 0.000 2.151 397 G HA2 0.454 4.415 3.960 0.001 0.000 0.183 397 G HA3 0.454 4.415 3.960 0.001 0.000 0.183 397 G C 0.509 175.492 174.900 0.137 0.000 1.472 397 G CA 0.233 45.415 45.100 0.138 0.000 1.060 397 G HN 1.324 nan 8.290 nan 0.000 0.641 398 L N 0.618 121.951 121.223 0.184 0.000 2.179 398 L HA 0.196 4.537 4.340 0.001 0.000 0.208 398 L C 1.794 178.699 176.870 0.058 0.000 1.096 398 L CA 1.720 56.626 54.840 0.111 0.000 0.779 398 L CB -0.074 42.061 42.059 0.126 0.000 0.922 398 L HN 0.742 nan 8.230 nan 0.000 0.443 399 T N -5.801 108.813 114.554 0.101 0.000 2.893 399 T HA 0.193 4.544 4.350 0.001 0.000 0.293 399 T C 0.393 175.153 174.700 0.101 0.000 1.027 399 T CA -0.684 61.461 62.100 0.075 0.000 0.988 399 T CB 1.532 70.449 68.868 0.081 0.000 1.043 399 T HN 0.089 nan 8.240 nan 0.000 0.461 400 Y N 2.945 123.222 120.300 -0.038 0.000 2.151 400 Y HA -0.157 4.394 4.550 0.001 0.000 0.284 400 Y C 2.757 178.636 175.900 -0.035 0.000 1.166 400 Y CA 2.433 60.501 58.100 -0.054 0.000 1.163 400 Y CB -0.566 37.828 38.460 -0.109 0.000 0.974 400 Y HN 0.762 nan 8.280 nan 0.000 0.511 401 S N -0.995 114.750 115.700 0.075 0.000 2.374 401 S HA -0.301 4.170 4.470 0.001 0.000 0.227 401 S C 2.014 176.608 174.600 -0.010 0.000 1.037 401 S CA 1.547 59.754 58.200 0.012 0.000 1.024 401 S CB -0.708 62.528 63.200 0.060 0.000 0.861 401 S HN 0.790 nan 8.310 nan 0.000 0.456 402 H N -0.036 118.990 119.070 -0.074 0.000 2.253 402 H HA -0.084 4.473 4.556 0.001 0.000 0.299 402 H C 2.128 177.402 175.328 -0.090 0.000 1.064 402 H CA 1.912 57.926 56.048 -0.057 0.000 1.264 402 H CB -0.335 29.423 29.762 -0.007 0.000 1.371 402 H HN 0.242 nan 8.280 nan 0.000 0.493 403 V N 1.747 121.533 119.914 -0.214 0.000 2.317 403 V HA -0.310 3.811 4.120 0.001 0.000 0.251 403 V C 2.674 178.635 176.094 -0.222 0.000 1.065 403 V CA 2.192 64.338 62.300 -0.256 0.000 1.049 403 V CB -0.606 31.112 31.823 -0.176 0.000 0.651 403 V HN 0.431 nan 8.190 nan 0.000 0.450 404 K N -0.205 119.964 120.400 -0.386 0.000 2.025 404 K HA -0.112 4.209 4.320 0.001 0.000 0.207 404 K C 2.111 178.611 176.600 -0.167 0.000 1.049 404 K CA 1.746 57.788 56.287 -0.408 0.000 0.933 404 K CB -0.276 31.835 32.500 -0.649 0.000 0.714 404 K HN 0.434 nan 8.250 nan 0.000 0.438 405 I N 1.075 121.576 120.570 -0.115 0.000 2.315 405 I HA -0.249 3.921 4.170 0.001 0.000 0.248 405 I C 2.395 178.497 176.117 -0.025 0.000 1.117 405 I CA 1.034 62.310 61.300 -0.040 0.000 1.404 405 I CB -0.187 37.815 38.000 0.004 0.000 1.071 405 I HN 0.181 nan 8.210 nan 0.000 0.419 406 A N 1.317 124.099 122.820 -0.063 0.000 1.835 406 A HA -0.217 4.104 4.320 0.001 0.000 0.215 406 A C 2.304 179.851 177.584 -0.062 0.000 1.199 406 A CA 2.096 54.078 52.037 -0.092 0.000 0.615 406 A CB -0.985 17.876 19.000 -0.231 0.000 0.838 406 A HN 0.566 nan 8.150 nan 0.000 0.444 407 I N -2.910 117.673 120.570 0.021 0.000 2.761 407 I HA -0.111 4.059 4.170 0.001 0.000 0.261 407 I C 2.150 178.407 176.117 0.233 0.000 1.198 407 I CA 1.132 62.507 61.300 0.124 0.000 1.482 407 I CB -0.600 37.618 38.000 0.364 0.000 1.100 407 I HN 0.255 nan 8.210 nan 0.000 0.445 408 C N 0.628 120.047 119.300 0.199 0.000 2.429 408 C HA -0.139 4.322 4.460 0.001 0.000 0.277 408 C C 3.195 178.245 174.990 0.100 0.000 1.262 408 C CA 1.765 60.896 59.018 0.189 0.000 1.733 408 C CB -1.030 26.755 27.740 0.075 0.000 2.010 408 C HN 0.681 nan 8.230 nan 0.000 0.483 409 S N -0.301 115.413 115.700 0.025 0.000 2.453 409 S HA 0.038 4.509 4.470 0.001 0.000 0.231 409 S C 1.929 176.485 174.600 -0.073 0.000 1.005 409 S CA 1.006 59.202 58.200 -0.006 0.000 0.949 409 S CB -0.150 63.046 63.200 -0.007 0.000 0.774 409 S HN 0.642 nan 8.310 nan 0.000 0.510 410 A N 0.412 123.122 122.820 -0.182 0.000 2.014 410 A HA 0.110 4.431 4.320 0.001 0.000 0.218 410 A C 1.858 179.280 177.584 -0.271 0.000 1.163 410 A CA 0.861 52.627 52.037 -0.452 0.000 0.652 410 A CB -0.348 17.957 19.000 -1.158 0.000 0.808 410 A HN 0.499 nan 8.150 nan 0.000 0.449 411 I N -0.165 120.369 120.570 -0.059 0.000 2.480 411 I HA -0.085 4.086 4.170 0.001 0.000 0.251 411 I C 1.909 178.033 176.117 0.012 0.000 1.124 411 I CA 1.356 62.669 61.300 0.020 0.000 1.444 411 I CB -0.253 37.801 38.000 0.091 0.000 1.098 411 I HN 0.401 nan 8.210 nan 0.000 0.428 412 D N 0.733 121.148 120.400 0.026 0.000 2.126 412 D HA -0.253 4.387 4.640 0.001 0.000 0.190 412 D C 2.064 178.357 176.300 -0.011 0.000 1.001 412 D CA 1.786 55.798 54.000 0.019 0.000 0.841 412 D CB 0.038 40.854 40.800 0.027 0.000 0.949 412 D HN 0.364 nan 8.370 nan 0.000 0.446 413 E N -1.099 119.079 120.200 -0.037 0.000 2.077 413 E HA -0.136 4.215 4.350 0.001 0.000 0.193 413 E C 1.895 178.458 176.600 -0.061 0.000 0.989 413 E CA 1.062 57.429 56.400 -0.055 0.000 0.800 413 E CB -0.096 29.556 29.700 -0.080 0.000 0.746 413 E HN 0.428 nan 8.360 nan 0.000 0.452 414 L N -1.066 120.115 121.223 -0.069 0.000 2.640 414 L HA 0.338 4.679 4.340 0.001 0.000 0.230 414 L C 0.741 177.583 176.870 -0.048 0.000 1.123 414 L CA 0.115 54.914 54.840 -0.069 0.000 0.900 414 L CB -0.521 41.483 42.059 -0.092 0.000 1.146 414 L HN -0.119 nan 8.230 nan 0.000 0.484 415 I N 0.000 120.552 120.570 -0.030 0.000 2.984 415 I HA 0.000 4.171 4.170 0.001 0.000 0.288 415 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 415 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494