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 2rhj_1_A DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNK GSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGFLENLYF Q 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.506 177.584 -0.131 0.000 1.274 12 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 12 A CB 0.000 18.880 19.000 -0.200 0.000 0.831 13 S N 1.256 116.863 115.700 -0.155 0.000 2.430 13 S HA 0.579 5.063 4.470 0.024 0.000 0.282 13 S C -0.503 174.046 174.600 -0.085 0.000 1.186 13 S CA -0.206 57.933 58.200 -0.102 0.000 1.060 13 S CB -0.791 62.350 63.200 -0.097 0.000 0.966 13 S HN 0.311 nan 8.310 nan 0.000 0.501 14 I N 5.473 126.019 120.570 -0.040 0.000 2.406 14 I HA 0.442 4.627 4.170 0.024 0.000 0.290 14 I C -0.081 176.037 176.117 0.002 0.000 0.999 14 I CA -0.645 60.668 61.300 0.022 0.000 1.124 14 I CB 1.769 39.827 38.000 0.095 0.000 1.289 14 I HN 0.422 nan 8.210 nan 0.000 0.441 15 K N 5.283 125.705 120.400 0.038 0.000 2.270 15 K HA 0.699 5.033 4.320 0.024 0.000 0.255 15 K C -1.259 175.404 176.600 0.105 0.000 0.936 15 K CA -0.811 55.485 56.287 0.016 0.000 0.809 15 K CB 3.020 35.527 32.500 0.010 0.000 1.131 15 K HN 0.261 nan 8.250 nan 0.000 0.427 16 V N 4.346 124.283 119.914 0.039 0.000 2.378 16 V HA 0.391 4.525 4.120 0.024 0.000 0.288 16 V C -0.554 175.620 176.094 0.133 0.000 1.016 16 V CA -0.788 61.586 62.300 0.123 0.000 0.840 16 V CB 1.294 33.142 31.823 0.043 0.000 0.994 16 V HN 0.695 nan 8.190 nan 0.000 0.431 17 I N 4.121 124.774 120.570 0.138 0.000 2.382 17 I HA 0.741 4.925 4.170 0.024 0.000 0.285 17 I C 0.622 176.801 176.117 0.104 0.000 1.007 17 I CA -0.160 61.205 61.300 0.109 0.000 1.142 17 I CB 1.010 39.057 38.000 0.078 0.000 1.289 17 I HN 0.699 nan 8.210 nan 0.000 0.453 18 G N 6.993 115.851 108.800 0.098 0.000 2.320 18 G HA2 0.523 4.498 3.960 0.024 0.000 0.300 18 G HA3 0.523 4.498 3.960 0.024 0.000 0.300 18 G C -0.970 173.965 174.900 0.057 0.000 1.126 18 G CA -0.307 44.840 45.100 0.077 0.000 0.896 18 G HN 0.422 nan 8.290 nan 0.000 0.436 19 V N 2.838 122.781 119.914 0.049 0.000 2.350 19 V HA 0.822 4.957 4.120 0.024 0.000 0.285 19 V C 0.847 176.961 176.094 0.032 0.000 1.014 19 V CA 0.482 62.805 62.300 0.039 0.000 0.831 19 V CB 0.224 32.070 31.823 0.037 0.000 1.000 19 V HN 1.631 nan 8.190 nan 0.000 0.433 20 G N 4.260 113.077 108.800 0.027 0.000 2.760 20 G HA2 0.070 4.045 3.960 0.024 0.000 0.246 20 G HA3 0.070 4.045 3.960 0.024 0.000 0.246 20 G C 0.787 175.701 174.900 0.023 0.000 1.359 20 G CA 0.043 45.157 45.100 0.023 0.000 0.861 20 G HN 1.214 nan 8.290 nan 0.000 0.541 21 G N -0.372 108.440 108.800 0.020 0.000 2.433 21 G HA2 0.213 4.188 3.960 0.024 0.000 0.216 21 G HA3 0.213 4.188 3.960 0.024 0.000 0.216 21 G C 1.986 176.904 174.900 0.031 0.000 1.186 21 G CA 2.210 47.320 45.100 0.017 0.000 0.779 21 G HN 1.949 nan 8.290 nan 0.000 0.543 22 G N 0.696 109.525 108.800 0.048 0.000 2.418 22 G HA2 0.069 4.044 3.960 0.024 0.000 0.217 22 G HA3 0.069 4.044 3.960 0.024 0.000 0.217 22 G C 1.784 176.713 174.900 0.047 0.000 1.158 22 G CA 1.390 46.529 45.100 0.064 0.000 0.771 22 G HN 0.618 nan 8.290 nan 0.000 0.545 23 G N 0.951 109.775 108.800 0.041 0.000 2.418 23 G HA2 -0.224 3.751 3.960 0.024 0.000 0.217 23 G HA3 -0.224 3.751 3.960 0.024 0.000 0.217 23 G C 1.742 176.665 174.900 0.039 0.000 1.158 23 G CA 1.067 46.193 45.100 0.043 0.000 0.771 23 G HN 0.394 nan 8.290 nan 0.000 0.545 24 N N 1.068 119.787 118.700 0.030 0.000 2.166 24 N HA -0.071 4.684 4.740 0.024 0.000 0.186 24 N C 2.020 177.533 175.510 0.005 0.000 1.019 24 N CA 0.687 53.748 53.050 0.018 0.000 0.856 24 N CB -0.382 38.113 38.487 0.013 0.000 0.993 24 N HN 0.292 nan 8.380 nan 0.000 0.426 25 N N 0.762 119.471 118.700 0.014 0.000 2.106 25 N HA -0.059 4.696 4.740 0.024 0.000 0.188 25 N C 1.615 177.127 175.510 0.005 0.000 1.029 25 N CA 1.193 54.250 53.050 0.012 0.000 0.848 25 N CB -0.127 38.381 38.487 0.035 0.000 1.007 25 N HN 0.207 nan 8.380 nan 0.000 0.423 26 A N 1.098 123.928 122.820 0.017 0.000 1.908 26 A HA -0.106 4.228 4.320 0.024 0.000 0.218 26 A C 2.559 180.139 177.584 -0.006 0.000 1.181 26 A CA 1.328 53.372 52.037 0.012 0.000 0.627 26 A CB -0.851 18.164 19.000 0.024 0.000 0.818 26 A HN 0.114 nan 8.150 nan 0.000 0.445 27 V N 0.670 120.583 119.914 -0.002 0.000 2.295 27 V HA -0.282 3.853 4.120 0.024 0.000 0.246 27 V C 2.344 178.323 176.094 -0.192 0.000 1.049 27 V CA 2.360 64.632 62.300 -0.047 0.000 1.024 27 V CB -1.066 30.767 31.823 0.017 0.000 0.648 27 V HN 0.574 nan 8.190 nan 0.000 0.447 28 N N -0.034 118.592 118.700 -0.123 0.000 2.120 28 N HA -0.128 4.627 4.740 0.024 0.000 0.188 28 N C 1.912 177.348 175.510 -0.124 0.000 1.024 28 N CA 1.045 54.015 53.050 -0.134 0.000 0.852 28 N CB -0.326 38.117 38.487 -0.073 0.000 1.003 28 N HN 0.292 nan 8.380 nan 0.000 0.424 29 R N 0.374 120.827 120.500 -0.078 0.000 2.091 29 R HA -0.018 4.337 4.340 0.024 0.000 0.238 29 R C 2.133 178.390 176.300 -0.070 0.000 1.136 29 R CA 1.022 57.090 56.100 -0.054 0.000 0.959 29 R CB -0.749 29.537 30.300 -0.022 0.000 0.856 29 R HN 0.425 nan 8.270 nan 0.000 0.437 30 M N -0.114 119.432 119.600 -0.091 0.000 2.117 30 M HA -0.108 4.387 4.480 0.024 0.000 0.262 30 M C 2.319 178.529 176.300 -0.150 0.000 1.065 30 M CA 1.531 56.791 55.300 -0.066 0.000 1.114 30 M CB -0.313 32.314 32.600 0.045 0.000 1.361 30 M HN 0.027 nan 8.290 nan 0.000 0.408 31 I N -0.048 120.312 120.570 -0.351 0.000 2.252 31 I HA -0.245 3.939 4.170 0.024 0.000 0.245 31 I C 2.109 178.142 176.117 -0.140 0.000 1.102 31 I CA 1.346 62.443 61.300 -0.339 0.000 1.385 31 I CB -0.384 37.355 38.000 -0.435 0.000 1.064 31 I HN 0.317 nan 8.210 nan 0.000 0.414 32 E N 0.757 120.890 120.200 -0.112 0.000 2.118 32 E HA -0.180 4.184 4.350 0.024 0.000 0.195 32 E C 1.314 177.892 176.600 -0.037 0.000 0.992 32 E CA 0.943 57.306 56.400 -0.061 0.000 0.804 32 E CB -0.084 29.586 29.700 -0.050 0.000 0.741 32 E HN 0.479 nan 8.360 nan 0.000 0.458 33 N N 0.842 119.522 118.700 -0.033 0.000 2.314 33 N HA -0.023 4.731 4.740 0.024 0.000 0.200 33 N C -0.720 174.793 175.510 0.005 0.000 1.135 33 N CA 0.208 53.251 53.050 -0.011 0.000 0.835 33 N CB 0.478 38.961 38.487 -0.007 0.000 0.989 33 N HN 0.161 nan 8.380 nan 0.000 0.478 34 E N 0.019 120.222 120.200 0.005 0.000 2.440 34 E HA -0.162 4.202 4.350 0.024 0.000 0.246 34 E C -0.556 176.079 176.600 0.059 0.000 1.165 34 E CA 0.049 56.468 56.400 0.031 0.000 0.726 34 E CB -1.521 28.191 29.700 0.021 0.000 1.271 34 E HN 0.073 nan 8.360 nan 0.000 0.397 35 V N 1.582 121.549 119.914 0.088 0.000 2.599 35 V HA -0.097 4.038 4.120 0.024 0.000 0.300 35 V C 1.093 177.254 176.094 0.112 0.000 1.034 35 V CA 0.814 63.175 62.300 0.102 0.000 1.115 35 V CB 0.921 32.823 31.823 0.131 0.000 0.934 35 V HN 0.189 nan 8.190 nan 0.000 0.485 36 Q N 2.691 122.524 119.800 0.056 0.000 2.221 36 Q HA 0.493 4.848 4.340 0.024 0.000 0.242 36 Q C 1.223 177.225 176.000 0.004 0.000 0.940 36 Q CA 0.158 55.982 55.803 0.035 0.000 0.896 36 Q CB 1.312 30.064 28.738 0.024 0.000 1.226 36 Q HN 1.085 nan 8.270 nan 0.000 0.463 37 G N -0.304 108.491 108.800 -0.009 0.000 2.159 37 G HA2 -0.254 3.721 3.960 0.024 0.000 0.256 37 G HA3 -0.254 3.721 3.960 0.024 0.000 0.256 37 G C 0.002 174.866 174.900 -0.061 0.000 0.977 37 G CA 0.369 45.454 45.100 -0.024 0.000 0.652 37 G HN 0.726 nan 8.290 nan 0.000 0.531 38 V N -3.203 116.631 119.914 -0.133 0.000 2.962 38 V HA 0.929 5.064 4.120 0.024 0.000 0.313 38 V C -0.512 175.349 176.094 -0.387 0.000 1.099 38 V CA -1.449 60.700 62.300 -0.252 0.000 0.971 38 V CB 2.088 33.698 31.823 -0.355 0.000 1.028 38 V HN 0.231 nan 8.190 nan 0.000 0.430 39 E N 2.158 122.159 120.200 -0.330 0.000 2.204 39 E HA 0.636 5.001 4.350 0.024 0.000 0.276 39 E C -1.786 174.612 176.600 -0.337 0.000 0.974 39 E CA -0.343 55.906 56.400 -0.251 0.000 0.815 39 E CB 1.913 31.558 29.700 -0.092 0.000 1.119 39 E HN 0.739 nan 8.360 nan 0.000 0.393 40 Y N 1.402 121.715 120.300 0.022 0.000 2.377 40 Y HA 0.539 5.103 4.550 0.023 0.000 0.339 40 Y C -0.157 175.756 175.900 0.022 0.000 1.011 40 Y CA -0.806 57.308 58.100 0.023 0.000 1.093 40 Y CB 1.133 39.601 38.460 0.013 0.000 1.201 40 Y HN 0.315 nan 8.280 nan 0.000 0.455 41 I N 2.578 123.258 120.570 0.183 0.000 2.499 41 I HA 0.641 4.826 4.170 0.024 0.000 0.288 41 I C -0.782 175.397 176.117 0.104 0.000 1.048 41 I CA -0.956 60.411 61.300 0.112 0.000 1.062 41 I CB 1.919 39.963 38.000 0.073 0.000 1.238 41 I HN 0.695 nan 8.210 nan 0.000 0.426 42 A N 6.401 129.266 122.820 0.076 0.000 2.288 42 A HA 0.846 5.180 4.320 0.024 0.000 0.320 42 A C -0.769 176.840 177.584 0.042 0.000 1.217 42 A CA -0.502 51.568 52.037 0.055 0.000 0.840 42 A CB 1.123 20.146 19.000 0.038 0.000 1.179 42 A HN 0.439 nan 8.150 nan 0.000 0.504 43 V N 3.623 123.560 119.914 0.038 0.000 2.540 43 V HA 0.622 4.757 4.120 0.024 0.000 0.302 43 V C -0.338 175.770 176.094 0.025 0.000 1.035 43 V CA -0.734 61.584 62.300 0.031 0.000 0.873 43 V CB 1.750 33.593 31.823 0.032 0.000 0.992 43 V HN 0.957 nan 8.190 nan 0.000 0.428 44 N N 0.953 119.664 118.700 0.019 0.000 2.710 44 N HA 0.265 5.019 4.740 0.024 0.000 0.257 44 N C 0.552 176.069 175.510 0.013 0.000 1.327 44 N CA 0.286 53.345 53.050 0.015 0.000 0.861 44 N CB 2.649 41.143 38.487 0.012 0.000 1.532 44 N HN 0.690 nan 8.380 nan 0.000 0.499 45 T N -2.934 111.627 114.554 0.011 0.000 3.051 45 T HA 0.070 4.435 4.350 0.024 0.000 0.255 45 T C 0.357 175.060 174.700 0.006 0.000 1.085 45 T CA 0.449 62.554 62.100 0.009 0.000 1.109 45 T CB 0.073 68.946 68.868 0.009 0.000 0.921 45 T HN 0.335 nan 8.240 nan 0.000 0.488 46 D N 1.353 121.756 120.400 0.005 0.000 2.365 46 D HA 0.545 5.200 4.640 0.024 0.000 0.237 46 D C 1.116 177.418 176.300 0.002 0.000 1.190 46 D CA -0.203 53.798 54.000 0.002 0.000 0.867 46 D CB 1.310 42.110 40.800 0.000 0.000 1.050 46 D HN 0.203 nan 8.370 nan 0.000 0.491 47 A N 4.454 127.275 122.820 0.002 0.000 1.968 47 A HA -0.143 4.192 4.320 0.024 0.000 0.217 47 A C 1.918 179.502 177.584 -0.000 0.000 1.169 47 A CA 0.901 52.939 52.037 0.002 0.000 0.638 47 A CB -0.127 18.874 19.000 0.002 0.000 0.812 47 A HN 0.574 nan 8.150 nan 0.000 0.446 48 Q N -0.361 119.438 119.800 -0.002 0.000 2.049 48 Q HA -0.072 4.282 4.340 0.024 0.000 0.198 48 Q C 2.473 178.470 176.000 -0.006 0.000 0.971 48 Q CA 1.534 57.334 55.803 -0.005 0.000 0.833 48 Q CB -0.710 28.024 28.738 -0.007 0.000 0.896 48 Q HN 0.627 nan 8.270 nan 0.000 0.434 49 A N 1.106 123.922 122.820 -0.006 0.000 1.908 49 A HA -0.175 4.160 4.320 0.024 0.000 0.218 49 A C 2.113 179.695 177.584 -0.004 0.000 1.181 49 A CA 1.331 53.364 52.037 -0.007 0.000 0.627 49 A CB -0.654 18.342 19.000 -0.007 0.000 0.818 49 A HN 0.311 nan 8.150 nan 0.000 0.445 50 L N 0.470 121.693 121.223 -0.000 0.000 2.131 50 L HA -0.102 4.253 4.340 0.024 0.000 0.210 50 L C 1.584 178.454 176.870 0.000 0.000 1.092 50 L CA 2.045 56.887 54.840 0.003 0.000 0.759 50 L CB -1.037 41.026 42.059 0.006 0.000 0.903 50 L HN 0.474 nan 8.230 nan 0.000 0.435 51 N N -1.354 117.346 118.700 -0.002 0.000 2.512 51 N HA -0.049 4.705 4.740 0.024 0.000 0.183 51 N C 1.439 176.946 175.510 -0.006 0.000 1.073 51 N CA 0.334 53.382 53.050 -0.003 0.000 0.911 51 N CB -0.024 38.461 38.487 -0.003 0.000 0.964 51 N HN 0.350 nan 8.380 nan 0.000 0.447 52 L N -0.435 120.783 121.223 -0.008 0.000 2.558 52 L HA 0.105 4.460 4.340 0.024 0.000 0.225 52 L C 0.978 177.838 176.870 -0.016 0.000 1.128 52 L CA -0.189 54.644 54.840 -0.012 0.000 0.868 52 L CB -0.048 42.003 42.059 -0.013 0.000 1.006 52 L HN 0.029 nan 8.230 nan 0.000 0.454 53 S N 0.355 116.047 115.700 -0.014 0.000 2.568 53 S HA 0.028 4.512 4.470 0.024 0.000 0.282 53 S C 1.063 175.646 174.600 -0.028 0.000 1.338 53 S CA -0.149 58.039 58.200 -0.020 0.000 1.045 53 S CB 0.780 63.975 63.200 -0.008 0.000 0.873 53 S HN 0.225 nan 8.310 nan 0.000 0.516 54 K N 2.319 122.689 120.400 -0.050 0.000 2.404 54 K HA 0.246 4.581 4.320 0.024 0.000 0.194 54 K C 0.630 177.198 176.600 -0.055 0.000 1.023 54 K CA 0.066 56.318 56.287 -0.058 0.000 1.094 54 K CB 0.200 32.647 32.500 -0.090 0.000 0.841 54 K HN 0.655 nan 8.250 nan 0.000 0.523 55 A N 1.583 124.380 122.820 -0.038 0.000 2.407 55 A HA -0.008 4.327 4.320 0.024 0.000 0.248 55 A C 1.117 178.721 177.584 0.033 0.000 1.082 55 A CA -0.181 51.860 52.037 0.007 0.000 0.785 55 A CB 0.517 19.547 19.000 0.050 0.000 1.020 55 A HN 0.338 nan 8.150 nan 0.000 0.489 56 E N 1.463 121.700 120.200 0.062 0.000 2.047 56 E HA -0.072 4.292 4.350 0.024 0.000 0.191 56 E C -0.065 176.562 176.600 0.044 0.000 0.987 56 E CA 1.116 57.546 56.400 0.050 0.000 0.799 56 E CB 0.027 29.765 29.700 0.062 0.000 0.752 56 E HN 0.435 nan 8.360 nan 0.000 0.449 57 V N 2.441 122.389 119.914 0.058 0.000 2.368 57 V HA 0.226 4.360 4.120 0.024 0.000 0.266 57 V C -0.411 175.709 176.094 0.044 0.000 1.045 57 V CA -0.137 62.191 62.300 0.046 0.000 0.899 57 V CB 1.076 32.928 31.823 0.048 0.000 1.006 57 V HN 0.101 nan 8.190 nan 0.000 0.470 58 K N 5.498 125.917 120.400 0.031 0.000 2.358 58 K HA 0.605 4.940 4.320 0.024 0.000 0.260 58 K C -0.690 175.923 176.600 0.023 0.000 0.956 58 K CA -0.482 55.821 56.287 0.026 0.000 0.834 58 K CB 2.192 34.703 32.500 0.018 0.000 1.102 58 K HN 0.614 nan 8.250 nan 0.000 0.431 59 M N 3.718 123.333 119.600 0.024 0.000 2.018 59 M HA 0.137 4.632 4.480 0.024 0.000 0.311 59 M C -0.887 175.424 176.300 0.018 0.000 0.928 59 M CA -0.531 54.781 55.300 0.021 0.000 0.911 59 M CB 1.175 33.790 32.600 0.024 0.000 1.447 59 M HN 0.543 nan 8.290 nan 0.000 0.407 60 Q N 5.694 125.503 119.800 0.014 0.000 2.296 60 Q HA 0.414 4.768 4.340 0.024 0.000 0.262 60 Q C -1.008 174.998 176.000 0.012 0.000 0.981 60 Q CA -0.210 55.600 55.803 0.012 0.000 0.905 60 Q CB 0.646 29.390 28.738 0.009 0.000 1.186 60 Q HN 0.846 nan 8.270 nan 0.000 0.399 61 I N -0.039 120.538 120.570 0.012 0.000 2.750 61 I HA 0.732 4.916 4.170 0.024 0.000 0.308 61 I C 0.674 176.796 176.117 0.010 0.000 1.016 61 I CA -0.512 60.795 61.300 0.011 0.000 1.098 61 I CB 1.743 39.751 38.000 0.013 0.000 1.279 61 I HN 0.759 nan 8.210 nan 0.000 0.454 62 G N 2.738 111.543 108.800 0.009 0.000 2.249 62 G HA2 -0.251 3.723 3.960 0.024 0.000 0.273 62 G HA3 -0.251 3.723 3.960 0.024 0.000 0.273 62 G C 0.815 175.719 174.900 0.007 0.000 1.036 62 G CA 0.622 45.726 45.100 0.008 0.000 0.824 62 G HN 1.333 nan 8.290 nan 0.000 0.504 63 A N -0.242 122.581 122.820 0.006 0.000 1.883 63 A HA -0.013 4.321 4.320 0.024 0.000 0.217 63 A C 2.318 179.905 177.584 0.005 0.000 1.186 63 A CA 2.205 54.245 52.037 0.006 0.000 0.624 63 A CB -0.335 18.669 19.000 0.005 0.000 0.822 63 A HN 0.583 nan 8.150 nan 0.000 0.444 64 K N -1.066 119.337 120.400 0.005 0.000 2.057 64 K HA -0.037 4.297 4.320 0.024 0.000 0.206 64 K C 1.960 178.563 176.600 0.004 0.000 1.050 64 K CA 1.278 57.568 56.287 0.004 0.000 0.935 64 K CB -0.330 32.173 32.500 0.004 0.000 0.715 64 K HN 0.380 nan 8.250 nan 0.000 0.439 65 L N 1.034 122.260 121.223 0.005 0.000 2.056 65 L HA -0.132 4.223 4.340 0.024 0.000 0.207 65 L C 2.205 179.078 176.870 0.005 0.000 1.078 65 L CA 2.110 56.953 54.840 0.005 0.000 0.749 65 L CB -0.445 41.618 42.059 0.006 0.000 0.901 65 L HN 0.308 nan 8.230 nan 0.000 0.433 66 T N -5.352 109.205 114.554 0.005 0.000 3.001 66 T HA 0.157 4.522 4.350 0.024 0.000 0.251 66 T C 0.798 175.501 174.700 0.004 0.000 1.040 66 T CA -0.182 61.921 62.100 0.005 0.000 0.985 66 T CB 0.116 68.987 68.868 0.006 0.000 1.011 66 T HN 0.266 nan 8.240 nan 0.000 0.509 67 R N 0.632 121.134 120.500 0.004 0.000 3.770 67 R HA -0.154 4.200 4.340 0.024 0.000 0.305 67 R C 1.323 177.625 176.300 0.003 0.000 1.184 67 R CA 0.952 57.054 56.100 0.003 0.000 0.823 67 R CB -2.719 27.583 30.300 0.003 0.000 1.285 67 R HN 1.294 nan 8.270 nan 0.000 0.499 68 G N -0.761 108.042 108.800 0.004 0.000 2.159 68 G HA2 -0.329 3.645 3.960 0.024 0.000 0.256 68 G HA3 -0.329 3.645 3.960 0.024 0.000 0.256 68 G C 0.593 175.495 174.900 0.002 0.000 0.977 68 G CA 0.340 45.442 45.100 0.003 0.000 0.652 68 G HN 0.362 nan 8.290 nan 0.000 0.531 69 L N 0.417 121.641 121.223 0.002 0.000 2.667 69 L HA 0.504 4.858 4.340 0.024 0.000 0.232 69 L C 1.575 178.446 176.870 0.002 0.000 1.138 69 L CA 0.412 55.252 54.840 0.001 0.000 0.921 69 L CB -0.219 41.841 42.059 0.002 0.000 1.180 69 L HN 1.082 nan 8.230 nan 0.000 0.487 70 G N 0.290 109.092 108.800 0.003 0.000 2.685 70 G HA2 -0.112 3.863 3.960 0.024 0.000 0.387 70 G HA3 -0.112 3.863 3.960 0.024 0.000 0.387 70 G C 0.149 175.052 174.900 0.006 0.000 1.324 70 G CA -0.284 44.819 45.100 0.004 0.000 0.878 70 G HN 0.121 nan 8.290 nan 0.000 0.527 71 A N -0.544 122.281 122.820 0.007 0.000 2.387 71 A HA 0.648 4.982 4.320 0.024 0.000 0.234 71 A C 2.298 179.888 177.584 0.009 0.000 1.253 71 A CA 1.595 53.637 52.037 0.008 0.000 0.894 71 A CB -0.556 18.450 19.000 0.010 0.000 0.963 71 A HN 2.955 nan 8.150 nan 0.000 0.508 72 G N -1.197 107.608 108.800 0.008 0.000 2.225 72 G HA2 0.064 4.039 3.960 0.024 0.000 0.267 72 G HA3 0.064 4.039 3.960 0.024 0.000 0.267 72 G C 1.043 175.949 174.900 0.011 0.000 1.024 72 G CA 0.954 46.059 45.100 0.009 0.000 0.784 72 G HN 2.101 nan 8.290 nan 0.000 0.507 73 A N -1.838 120.989 122.820 0.013 0.000 2.816 73 A HA -0.272 4.063 4.320 0.024 0.000 0.270 73 A C 0.701 178.293 177.584 0.014 0.000 1.413 73 A CA 1.747 53.793 52.037 0.016 0.000 0.866 73 A CB -1.699 17.312 19.000 0.019 0.000 1.032 73 A HN 1.984 nan 8.150 nan 0.000 0.642 74 N N -0.531 118.176 118.700 0.012 0.000 2.485 74 N HA 0.487 5.242 4.740 0.024 0.000 0.243 74 N C -1.548 173.969 175.510 0.011 0.000 0.987 74 N CA -2.198 50.859 53.050 0.011 0.000 0.940 74 N CB 1.231 39.724 38.487 0.010 0.000 1.122 74 N HN 0.055 nan 8.380 nan 0.000 0.509 75 P HA -0.114 nan 4.420 nan 0.000 0.219 75 P C 0.867 178.173 177.300 0.010 0.000 1.146 75 P CA 0.924 64.030 63.100 0.011 0.000 0.808 75 P CB 0.526 32.232 31.700 0.010 0.000 0.779 76 E N -0.355 119.851 120.200 0.009 0.000 2.150 76 E HA -0.115 4.250 4.350 0.024 0.000 0.193 76 E C 1.762 178.368 176.600 0.009 0.000 0.985 76 E CA 0.903 57.309 56.400 0.009 0.000 0.814 76 E CB -1.035 28.670 29.700 0.008 0.000 0.752 76 E HN -0.037 nan 8.360 nan 0.000 0.466 77 V N -0.199 119.721 119.914 0.009 0.000 2.453 77 V HA -0.103 4.031 4.120 0.024 0.000 0.247 77 V C 2.252 178.352 176.094 0.009 0.000 1.048 77 V CA 1.702 64.007 62.300 0.009 0.000 1.049 77 V CB -0.918 30.910 31.823 0.008 0.000 0.672 77 V HN 0.462 nan 8.190 nan 0.000 0.457 78 G N -0.117 108.689 108.800 0.010 0.000 2.440 78 G HA2 -0.328 3.647 3.960 0.024 0.000 0.218 78 G HA3 -0.328 3.647 3.960 0.024 0.000 0.218 78 G C 1.624 176.531 174.900 0.011 0.000 1.154 78 G CA 1.201 46.308 45.100 0.011 0.000 0.767 78 G HN 0.499 nan 8.290 nan 0.000 0.552 79 K N 0.572 120.979 120.400 0.010 0.000 2.009 79 K HA -0.110 4.225 4.320 0.024 0.000 0.210 79 K C 2.489 179.094 176.600 0.009 0.000 1.049 79 K CA 1.545 57.838 56.287 0.010 0.000 0.929 79 K CB -0.201 32.304 32.500 0.009 0.000 0.714 79 K HN 0.226 nan 8.250 nan 0.000 0.440 80 K N 0.036 120.441 120.400 0.008 0.000 2.097 80 K HA -0.108 4.227 4.320 0.024 0.000 0.206 80 K C 2.177 178.781 176.600 0.008 0.000 1.049 80 K CA 1.129 57.421 56.287 0.008 0.000 0.933 80 K CB -0.153 32.352 32.500 0.007 0.000 0.717 80 K HN 0.240 nan 8.250 nan 0.000 0.442 81 A N 1.739 124.564 122.820 0.009 0.000 1.883 81 A HA -0.170 4.165 4.320 0.024 0.000 0.217 81 A C 2.421 180.011 177.584 0.010 0.000 1.186 81 A CA 2.008 54.051 52.037 0.009 0.000 0.624 81 A CB -0.828 18.178 19.000 0.010 0.000 0.822 81 A HN 0.335 nan 8.150 nan 0.000 0.444 82 A N -0.338 122.488 122.820 0.011 0.000 1.877 82 A HA -0.195 4.140 4.320 0.024 0.000 0.216 82 A C 1.914 179.503 177.584 0.010 0.000 1.186 82 A CA 1.752 53.796 52.037 0.011 0.000 0.620 82 A CB -0.628 18.380 19.000 0.012 0.000 0.822 82 A HN 0.643 nan 8.150 nan 0.000 0.443 83 E N -0.347 119.859 120.200 0.009 0.000 2.085 83 E HA -0.221 4.144 4.350 0.024 0.000 0.194 83 E C 1.942 178.546 176.600 0.007 0.000 0.994 83 E CA 1.473 57.878 56.400 0.007 0.000 0.801 83 E CB -0.180 29.524 29.700 0.007 0.000 0.743 83 E HN 0.745 nan 8.360 nan 0.000 0.453 84 E N -0.004 120.200 120.200 0.007 0.000 2.274 84 E HA -0.038 4.326 4.350 0.024 0.000 0.194 84 E C 1.098 177.702 176.600 0.007 0.000 0.996 84 E CA 0.570 56.973 56.400 0.006 0.000 0.840 84 E CB 0.221 29.925 29.700 0.006 0.000 0.772 84 E HN -0.024 nan 8.360 nan 0.000 0.491 85 S N 0.374 116.079 115.700 0.008 0.000 2.583 85 S HA 0.087 4.572 4.470 0.024 0.000 0.239 85 S C 1.146 175.751 174.600 0.008 0.000 0.966 85 S CA -0.262 57.943 58.200 0.008 0.000 0.973 85 S CB 0.306 63.512 63.200 0.010 0.000 0.794 85 S HN 0.152 nan 8.310 nan 0.000 0.463 86 K N 2.274 122.679 120.400 0.007 0.000 2.044 86 K HA -0.237 4.098 4.320 0.024 0.000 0.210 86 K C 2.025 178.629 176.600 0.006 0.000 1.049 86 K CA 1.850 58.141 56.287 0.007 0.000 0.927 86 K CB -0.075 32.428 32.500 0.006 0.000 0.713 86 K HN 0.247 nan 8.250 nan 0.000 0.443 87 E N 0.546 120.749 120.200 0.005 0.000 2.077 87 E HA -0.219 4.146 4.350 0.024 0.000 0.193 87 E C 1.945 178.548 176.600 0.005 0.000 0.989 87 E CA 1.712 58.114 56.400 0.005 0.000 0.800 87 E CB -0.102 29.600 29.700 0.004 0.000 0.746 87 E HN 0.315 nan 8.360 nan 0.000 0.452 88 Q N 0.055 119.859 119.800 0.007 0.000 2.119 88 Q HA 0.017 4.372 4.340 0.024 0.000 0.201 88 Q C 2.256 178.262 176.000 0.009 0.000 0.972 88 Q CA 1.509 57.317 55.803 0.008 0.000 0.847 88 Q CB -0.212 28.531 28.738 0.009 0.000 0.903 88 Q HN 0.429 nan 8.270 nan 0.000 0.433 89 I N 0.234 120.810 120.570 0.010 0.000 2.252 89 I HA -0.247 3.938 4.170 0.024 0.000 0.245 89 I C 1.884 178.006 176.117 0.009 0.000 1.102 89 I CA 1.135 62.442 61.300 0.012 0.000 1.385 89 I CB -0.219 37.788 38.000 0.013 0.000 1.064 89 I HN 0.230 nan 8.210 nan 0.000 0.414 90 E N 0.583 120.787 120.200 0.006 0.000 2.118 90 E HA -0.223 4.142 4.350 0.024 0.000 0.195 90 E C 2.107 178.708 176.600 0.002 0.000 0.992 90 E CA 1.034 57.436 56.400 0.003 0.000 0.804 90 E CB -0.011 29.690 29.700 0.002 0.000 0.741 90 E HN 0.396 nan 8.360 nan 0.000 0.458 91 E N 0.322 120.524 120.200 0.003 0.000 2.106 91 E HA -0.136 4.229 4.350 0.024 0.000 0.192 91 E C 2.063 178.664 176.600 0.003 0.000 0.984 91 E CA 0.962 57.363 56.400 0.002 0.000 0.806 91 E CB -0.180 29.522 29.700 0.003 0.000 0.750 91 E HN 0.249 nan 8.360 nan 0.000 0.458 92 A N 0.881 123.705 122.820 0.006 0.000 1.930 92 A HA -0.082 4.252 4.320 0.024 0.000 0.217 92 A C 2.215 179.802 177.584 0.005 0.000 1.175 92 A CA 0.945 52.987 52.037 0.009 0.000 0.627 92 A CB -0.398 18.611 19.000 0.016 0.000 0.815 92 A HN 0.174 nan 8.150 nan 0.000 0.443 93 L N -0.914 120.311 121.223 0.003 0.000 2.554 93 L HA 0.098 4.452 4.340 0.024 0.000 0.225 93 L C 1.031 177.895 176.870 -0.010 0.000 1.104 93 L CA -0.176 54.664 54.840 -0.001 0.000 0.866 93 L CB -0.184 41.876 42.059 0.002 0.000 1.047 93 L HN 0.290 nan 8.230 nan 0.000 0.468 94 K N 1.403 121.798 120.400 -0.009 0.000 2.477 94 K HA -0.051 4.284 4.320 0.024 0.000 0.275 94 K C 1.162 177.750 176.600 -0.021 0.000 1.054 94 K CA 1.047 57.326 56.287 -0.013 0.000 1.135 94 K CB 0.085 32.579 32.500 -0.010 0.000 0.854 94 K HN 0.296 nan 8.250 nan 0.000 0.484 95 G N 2.078 110.862 108.800 -0.027 0.000 2.179 95 G HA2 -0.332 3.642 3.960 0.024 0.000 0.260 95 G HA3 -0.332 3.642 3.960 0.024 0.000 0.260 95 G C 0.202 175.068 174.900 -0.056 0.000 0.977 95 G CA 0.188 45.264 45.100 -0.040 0.000 0.641 95 G HN 1.000 nan 8.290 nan 0.000 0.533 96 A N 0.272 123.062 122.820 -0.049 0.000 2.540 96 A HA 0.468 4.803 4.320 0.024 0.000 0.239 96 A C 1.246 178.774 177.584 -0.093 0.000 1.061 96 A CA 1.060 53.060 52.037 -0.062 0.000 0.758 96 A CB 0.268 19.246 19.000 -0.037 0.000 0.991 96 A HN 0.248 nan 8.150 nan 0.000 0.502 97 D N 0.842 121.145 120.400 -0.161 0.000 2.213 97 D HA 0.071 4.726 4.640 0.024 0.000 0.205 97 D C 0.452 176.666 176.300 -0.143 0.000 0.961 97 D CA 1.251 55.080 54.000 -0.286 0.000 0.853 97 D CB 0.152 40.586 40.800 -0.610 0.000 0.967 97 D HN 0.637 nan 8.370 nan 0.000 0.496 98 M N 0.680 120.239 119.600 -0.067 0.000 2.378 98 M HA 0.334 4.829 4.480 0.024 0.000 0.289 98 M C -2.163 174.099 176.300 -0.064 0.000 1.136 98 M CA -0.526 54.778 55.300 0.007 0.000 0.917 98 M CB 2.949 35.623 32.600 0.124 0.000 1.669 98 M HN -0.405 nan 8.290 nan 0.000 0.461 99 V N 4.448 124.276 119.914 -0.143 0.000 2.577 99 V HA 0.521 4.656 4.120 0.024 0.000 0.303 99 V C -1.315 174.662 176.094 -0.195 0.000 1.042 99 V CA -0.509 61.743 62.300 -0.081 0.000 0.872 99 V CB 1.920 33.726 31.823 -0.027 0.000 0.998 99 V HN 0.712 nan 8.190 nan 0.000 0.423 100 F N 3.434 123.396 119.950 0.020 0.000 2.404 100 F HA 0.555 5.096 4.527 0.023 0.000 0.354 100 F C 0.203 176.018 175.800 0.026 0.000 1.122 100 F CA -0.694 57.321 58.000 0.025 0.000 1.080 100 F CB 1.789 40.805 39.000 0.026 0.000 1.131 100 F HN 0.177 nan 8.300 nan 0.000 0.471 101 V N 3.028 123.042 119.914 0.167 0.000 2.328 101 V HA 0.355 4.489 4.120 0.024 0.000 0.278 101 V C -0.000 176.164 176.094 0.116 0.000 1.021 101 V CA -0.400 61.968 62.300 0.113 0.000 0.838 101 V CB 1.363 33.223 31.823 0.061 0.000 0.999 101 V HN 0.784 nan 8.190 nan 0.000 0.447 102 T N 4.237 118.856 114.554 0.109 0.000 2.807 102 T HA 0.833 5.197 4.350 0.024 0.000 0.279 102 T C -0.532 174.205 174.700 0.060 0.000 0.993 102 T CA 0.118 62.271 62.100 0.088 0.000 0.970 102 T CB 1.215 70.137 68.868 0.089 0.000 0.950 102 T HN 1.090 nan 8.240 nan 0.000 0.441 103 A N 3.018 125.864 122.820 0.044 0.000 2.594 103 A HA 0.774 5.109 4.320 0.024 0.000 0.296 103 A C -0.011 177.585 177.584 0.020 0.000 1.061 103 A CA -0.499 51.557 52.037 0.033 0.000 0.689 103 A CB 1.061 20.080 19.000 0.031 0.000 1.280 103 A HN 1.138 nan 8.150 nan 0.000 0.406 104 G N 1.268 110.081 108.800 0.022 0.000 2.432 104 G HA2 0.525 4.500 3.960 0.024 0.000 0.257 104 G HA3 0.525 4.500 3.960 0.024 0.000 0.257 104 G C -0.059 174.844 174.900 0.005 0.000 1.238 104 G CA -0.343 44.763 45.100 0.011 0.000 0.838 104 G HN 0.527 nan 8.290 nan 0.000 0.547 105 M N 1.017 120.608 119.600 -0.015 0.000 2.423 105 M HA 0.530 5.025 4.480 0.024 0.000 0.335 105 M C 1.126 177.418 176.300 -0.013 0.000 1.177 105 M CA 0.220 55.511 55.300 -0.014 0.000 1.038 105 M CB 1.250 33.833 32.600 -0.028 0.000 1.641 105 M HN 1.040 nan 8.290 nan 0.000 0.455 106 G N 1.377 110.176 108.800 -0.003 0.000 2.428 106 G HA2 -0.127 3.847 3.960 0.024 0.000 0.199 106 G HA3 -0.127 3.847 3.960 0.024 0.000 0.199 106 G C 0.362 175.272 174.900 0.017 0.000 1.005 106 G CA -0.188 44.914 45.100 0.003 0.000 0.671 106 G HN 1.021 nan 8.290 nan 0.000 0.485 107 G N -0.328 108.486 108.800 0.023 0.000 2.510 107 G HA2 0.561 4.536 3.960 0.024 0.000 0.280 107 G HA3 0.561 4.536 3.960 0.024 0.000 0.280 107 G C 1.259 176.169 174.900 0.018 0.000 1.386 107 G CA 0.482 45.596 45.100 0.024 0.000 1.047 107 G HN 1.127 nan 8.290 nan 0.000 0.527 108 G N -1.643 107.167 108.800 0.017 0.000 2.408 108 G HA2 0.036 4.011 3.960 0.024 0.000 0.213 108 G HA3 0.036 4.011 3.960 0.024 0.000 0.213 108 G C 1.642 176.550 174.900 0.014 0.000 1.177 108 G CA 1.613 46.721 45.100 0.014 0.000 0.802 108 G HN 0.552 nan 8.290 nan 0.000 0.533 109 T N 0.893 115.456 114.554 0.015 0.000 2.735 109 T HA 0.067 4.432 4.350 0.024 0.000 0.256 109 T C 2.496 177.206 174.700 0.017 0.000 1.042 109 T CA 1.298 63.407 62.100 0.015 0.000 1.147 109 T CB -0.673 68.204 68.868 0.015 0.000 0.865 109 T HN 0.292 nan 8.240 nan 0.000 0.421 110 G N 1.609 110.421 108.800 0.019 0.000 2.514 110 G HA2 -0.260 3.714 3.960 0.024 0.000 0.217 110 G HA3 -0.260 3.714 3.960 0.024 0.000 0.217 110 G C 1.733 176.643 174.900 0.016 0.000 1.198 110 G CA 1.711 46.823 45.100 0.020 0.000 0.780 110 G HN 0.465 nan 8.290 nan 0.000 0.565 111 T N 0.747 115.309 114.554 0.013 0.000 2.665 111 T HA -0.072 4.293 4.350 0.024 0.000 0.268 111 T C 2.389 177.096 174.700 0.011 0.000 1.035 111 T CA 1.745 63.851 62.100 0.010 0.000 1.151 111 T CB -0.502 68.371 68.868 0.008 0.000 0.862 111 T HN 0.397 nan 8.240 nan 0.000 0.438 112 G N 0.207 109.014 108.800 0.012 0.000 2.459 112 G HA2 0.269 4.244 3.960 0.024 0.000 0.213 112 G HA3 0.269 4.244 3.960 0.024 0.000 0.213 112 G C 1.703 176.610 174.900 0.013 0.000 1.155 112 G CA 0.635 45.742 45.100 0.012 0.000 0.811 112 G HN 0.564 nan 8.290 nan 0.000 0.534 113 A N 0.969 123.798 122.820 0.014 0.000 1.975 113 A HA 0.549 4.884 4.320 0.024 0.000 0.215 113 A C 2.690 180.285 177.584 0.018 0.000 1.170 113 A CA 1.575 53.622 52.037 0.016 0.000 0.656 113 A CB -0.520 18.490 19.000 0.017 0.000 0.821 113 A HN 0.582 nan 8.150 nan 0.000 0.449 114 A N 0.709 123.540 122.820 0.019 0.000 1.908 114 A HA -0.040 4.295 4.320 0.024 0.000 0.218 114 A C 0.082 177.677 177.584 0.019 0.000 1.181 114 A CA 1.915 53.965 52.037 0.023 0.000 0.627 114 A CB -1.578 17.437 19.000 0.025 0.000 0.818 114 A HN 0.445 nan 8.150 nan 0.000 0.445 115 P HA -0.054 nan 4.420 nan 0.000 0.221 115 P C 1.533 178.840 177.300 0.011 0.000 1.150 115 P CA 0.934 64.042 63.100 0.013 0.000 0.800 115 P CB -0.083 31.624 31.700 0.011 0.000 0.787 116 V N -0.277 119.644 119.914 0.012 0.000 2.307 116 V HA -0.211 3.923 4.120 0.024 0.000 0.245 116 V C 2.344 178.445 176.094 0.011 0.000 1.045 116 V CA 1.562 63.868 62.300 0.011 0.000 1.024 116 V CB -1.030 30.799 31.823 0.011 0.000 0.651 116 V HN 0.047 nan 8.190 nan 0.000 0.449 117 I N 0.527 121.105 120.570 0.014 0.000 2.226 117 I HA -0.241 3.944 4.170 0.024 0.000 0.245 117 I C 2.691 178.816 176.117 0.013 0.000 1.100 117 I CA 1.471 62.781 61.300 0.016 0.000 1.374 117 I CB -0.598 37.416 38.000 0.023 0.000 1.057 117 I HN 0.292 nan 8.210 nan 0.000 0.413 118 A N 0.166 122.994 122.820 0.013 0.000 1.883 118 A HA -0.303 4.031 4.320 0.024 0.000 0.217 118 A C 2.244 179.830 177.584 0.002 0.000 1.186 118 A CA 2.061 54.102 52.037 0.007 0.000 0.624 118 A CB -0.641 18.364 19.000 0.008 0.000 0.822 118 A HN 0.406 nan 8.150 nan 0.000 0.444 119 Q N -0.057 119.745 119.800 0.004 0.000 2.119 119 Q HA -0.024 4.331 4.340 0.024 0.000 0.201 119 Q C 1.717 177.718 176.000 0.002 0.000 0.972 119 Q CA 1.531 57.336 55.803 0.002 0.000 0.847 119 Q CB -0.486 28.254 28.738 0.004 0.000 0.903 119 Q HN 0.704 nan 8.270 nan 0.000 0.433 120 I N 0.035 120.607 120.570 0.004 0.000 2.163 120 I HA -0.312 3.872 4.170 0.024 0.000 0.243 120 I C 2.192 178.310 176.117 0.001 0.000 1.085 120 I CA 1.131 62.433 61.300 0.003 0.000 1.347 120 I CB -0.543 37.461 38.000 0.005 0.000 1.044 120 I HN 0.279 nan 8.210 nan 0.000 0.408 121 A N 0.526 123.346 122.820 0.000 0.000 1.908 121 A HA -0.213 4.122 4.320 0.024 0.000 0.218 121 A C 2.317 179.897 177.584 -0.007 0.000 1.181 121 A CA 1.532 53.566 52.037 -0.005 0.000 0.627 121 A CB -0.385 18.610 19.000 -0.007 0.000 0.818 121 A HN 0.195 nan 8.150 nan 0.000 0.445 122 K N 0.153 120.549 120.400 -0.006 0.000 2.032 122 K HA -0.158 4.177 4.320 0.024 0.000 0.209 122 K C 1.433 178.031 176.600 -0.002 0.000 1.048 122 K CA 1.636 57.920 56.287 -0.005 0.000 0.927 122 K CB -0.673 31.823 32.500 -0.006 0.000 0.712 122 K HN 0.465 nan 8.250 nan 0.000 0.441 123 D N 0.602 121.001 120.400 -0.002 0.000 2.263 123 D HA -0.099 4.556 4.640 0.024 0.000 0.208 123 D C 1.645 177.943 176.300 -0.002 0.000 0.971 123 D CA 0.659 54.658 54.000 -0.001 0.000 0.867 123 D CB 0.014 40.813 40.800 -0.000 0.000 0.929 123 D HN 0.167 nan 8.370 nan 0.000 0.492 124 L N -0.986 120.235 121.223 -0.004 0.000 2.592 124 L HA 0.217 4.572 4.340 0.024 0.000 0.227 124 L C 1.441 178.306 176.870 -0.008 0.000 1.127 124 L CA 0.310 55.147 54.840 -0.006 0.000 0.884 124 L CB 0.150 42.204 42.059 -0.008 0.000 1.065 124 L HN 0.106 nan 8.230 nan 0.000 0.457 125 G N 0.018 108.816 108.800 -0.003 0.000 2.157 125 G HA2 -0.233 3.741 3.960 0.024 0.000 0.239 125 G HA3 -0.233 3.741 3.960 0.024 0.000 0.239 125 G C 0.348 175.255 174.900 0.012 0.000 0.982 125 G CA -0.074 45.028 45.100 0.003 0.000 0.650 125 G HN 0.451 nan 8.290 nan 0.000 0.527 126 A N 0.009 122.831 122.820 0.005 0.000 2.388 126 A HA 0.693 5.028 4.320 0.024 0.000 0.257 126 A C 0.578 178.182 177.584 0.035 0.000 1.095 126 A CA -0.071 51.974 52.037 0.014 0.000 0.791 126 A CB 0.677 19.669 19.000 -0.013 0.000 1.029 126 A HN 1.514 nan 8.150 nan 0.000 0.489 127 L N 2.614 123.900 121.223 0.106 0.000 2.562 127 L HA 0.264 4.619 4.340 0.024 0.000 0.271 127 L C 0.103 176.933 176.870 -0.067 0.000 1.167 127 L CA 1.305 56.171 54.840 0.043 0.000 0.917 127 L CB 0.068 42.191 42.059 0.107 0.000 1.187 127 L HN 0.605 nan 8.230 nan 0.000 0.482 128 T N 5.202 119.701 114.554 -0.091 0.000 2.809 128 T HA 0.476 4.841 4.350 0.024 0.000 0.296 128 T C -0.511 174.108 174.700 -0.135 0.000 1.015 128 T CA -0.399 61.635 62.100 -0.111 0.000 0.954 128 T CB 0.977 69.813 68.868 -0.054 0.000 0.950 128 T HN 0.298 nan 8.240 nan 0.000 0.450 129 V N 3.184 122.966 119.914 -0.221 0.000 2.384 129 V HA 0.659 4.794 4.120 0.024 0.000 0.287 129 V C 0.853 176.938 176.094 -0.015 0.000 1.020 129 V CA -0.812 61.395 62.300 -0.155 0.000 0.850 129 V CB 1.609 33.256 31.823 -0.293 0.000 0.987 129 V HN 0.972 nan 8.190 nan 0.000 0.436 130 G N 3.587 112.401 108.800 0.024 0.000 2.372 130 G HA2 0.540 4.514 3.960 0.024 0.000 0.283 130 G HA3 0.540 4.514 3.960 0.024 0.000 0.283 130 G C -0.816 174.138 174.900 0.090 0.000 1.177 130 G CA -0.265 44.870 45.100 0.060 0.000 0.842 130 G HN 0.586 nan 8.290 nan 0.000 0.503 131 V N 3.076 123.053 119.914 0.105 0.000 2.419 131 V HA 0.537 4.672 4.120 0.024 0.000 0.287 131 V C 0.026 176.148 176.094 0.047 0.000 1.017 131 V CA -0.661 61.690 62.300 0.085 0.000 0.844 131 V CB 1.005 32.896 31.823 0.112 0.000 1.011 131 V HN 0.910 nan 8.190 nan 0.000 0.429 132 V N 1.769 121.694 119.914 0.018 0.000 3.040 132 V HA 0.960 5.094 4.120 0.024 0.000 0.312 132 V C -0.103 175.969 176.094 -0.037 0.000 1.115 132 V CA -0.518 61.781 62.300 -0.003 0.000 0.998 132 V CB 2.337 34.159 31.823 -0.003 0.000 1.042 132 V HN 0.833 nan 8.190 nan 0.000 0.433 133 T N 0.481 115.001 114.554 -0.057 0.000 2.859 133 T HA 0.636 5.001 4.350 0.024 0.000 0.281 133 T C -0.281 174.341 174.700 -0.130 0.000 1.005 133 T CA -0.676 61.355 62.100 -0.115 0.000 1.025 133 T CB 1.674 70.454 68.868 -0.146 0.000 0.977 133 T HN 1.076 nan 8.240 nan 0.000 0.458 134 R N 2.846 123.243 120.500 -0.173 0.000 2.297 134 R HA 0.417 4.772 4.340 0.024 0.000 0.308 134 R C -2.423 173.712 176.300 -0.275 0.000 1.029 134 R CA -2.152 53.842 56.100 -0.178 0.000 0.929 134 R CB 0.636 30.839 30.300 -0.162 0.000 1.046 134 R HN 0.466 nan 8.270 nan 0.000 0.461 135 P HA -0.016 nan 4.420 nan 0.000 0.270 135 P C -0.669 176.390 177.300 -0.401 0.000 1.223 135 P CA 0.057 62.981 63.100 -0.293 0.000 0.785 135 P CB 0.352 31.972 31.700 -0.134 0.000 0.923 136 F N -0.123 119.546 119.950 -0.468 0.000 2.563 136 F HA -0.002 4.539 4.527 0.024 0.000 0.363 136 F C 2.296 177.790 175.800 -0.509 0.000 1.123 136 F CA 0.723 58.337 58.000 -0.644 0.000 1.307 136 F CB -0.686 37.453 39.000 -1.436 0.000 1.115 136 F HN 0.266 nan 8.300 nan 0.000 0.592 137 T N 3.045 117.531 114.554 -0.113 0.000 2.737 137 T HA -0.265 4.099 4.350 0.024 0.000 0.269 137 T C 1.774 176.485 174.700 0.019 0.000 1.040 137 T CA 1.880 63.956 62.100 -0.039 0.000 1.142 137 T CB -0.549 68.328 68.868 0.014 0.000 0.861 137 T HN 0.606 nan 8.240 nan 0.000 0.456 138 F N 2.016 122.013 119.950 0.079 0.000 2.373 138 F HA 0.058 4.600 4.527 0.024 0.000 0.300 138 F C 1.714 177.558 175.800 0.072 0.000 1.080 138 F CA 0.458 58.485 58.000 0.045 0.000 1.417 138 F CB -1.000 37.993 39.000 -0.012 0.000 1.070 138 F HN 0.199 nan 8.300 nan 0.000 0.546 139 E N 0.911 121.122 120.200 0.018 0.000 2.347 139 E HA 0.264 4.629 4.350 0.024 0.000 0.196 139 E C 1.310 177.971 176.600 0.101 0.000 1.008 139 E CA 0.472 56.941 56.400 0.116 0.000 0.852 139 E CB -0.356 29.362 29.700 0.030 0.000 0.783 139 E HN 0.610 nan 8.360 nan 0.000 0.505 140 G N 0.723 109.565 108.800 0.070 0.000 2.603 140 G HA2 -0.228 3.747 3.960 0.024 0.000 0.686 140 G HA3 -0.228 3.747 3.960 0.024 0.000 0.686 140 G C -0.040 174.877 174.900 0.028 0.000 1.286 140 G CA -0.208 44.926 45.100 0.057 0.000 0.871 140 G HN 0.064 nan 8.290 nan 0.000 0.568 141 R N 0.446 120.960 120.500 0.024 0.000 2.090 141 R HA 0.032 4.387 4.340 0.024 0.000 0.228 141 R C 2.515 178.821 176.300 0.010 0.000 1.110 141 R CA 2.171 58.278 56.100 0.012 0.000 0.973 141 R CB -0.359 29.948 30.300 0.012 0.000 0.869 141 R HN 0.522 nan 8.270 nan 0.000 0.440 142 K N 0.485 120.895 120.400 0.017 0.000 2.057 142 K HA -0.055 4.280 4.320 0.024 0.000 0.207 142 K C 1.794 178.401 176.600 0.012 0.000 1.049 142 K CA 1.533 57.829 56.287 0.015 0.000 0.931 142 K CB -0.144 32.368 32.500 0.021 0.000 0.714 142 K HN 0.027 nan 8.250 nan 0.000 0.440 143 R N 0.404 120.914 120.500 0.016 0.000 2.081 143 R HA -0.078 4.277 4.340 0.024 0.000 0.235 143 R C 2.223 178.517 176.300 -0.010 0.000 1.131 143 R CA 1.261 57.368 56.100 0.010 0.000 0.960 143 R CB -0.480 29.832 30.300 0.021 0.000 0.856 143 R HN 0.414 nan 8.270 nan 0.000 0.436 144 Q N 0.656 120.446 119.800 -0.017 0.000 2.084 144 Q HA -0.062 4.293 4.340 0.024 0.000 0.202 144 Q C 2.391 178.375 176.000 -0.027 0.000 0.978 144 Q CA 1.211 56.994 55.803 -0.034 0.000 0.844 144 Q CB -0.285 28.432 28.738 -0.035 0.000 0.898 144 Q HN 0.367 nan 8.270 nan 0.000 0.426 145 L N 0.417 121.632 121.223 -0.014 0.000 2.056 145 L HA -0.204 4.151 4.340 0.024 0.000 0.207 145 L C 2.583 179.450 176.870 -0.005 0.000 1.078 145 L CA 1.130 55.965 54.840 -0.008 0.000 0.749 145 L CB -0.474 41.584 42.059 -0.000 0.000 0.901 145 L HN 0.258 nan 8.230 nan 0.000 0.433 146 Q N -0.112 119.686 119.800 -0.002 0.000 2.084 146 Q HA -0.213 4.141 4.340 0.024 0.000 0.202 146 Q C 2.451 178.448 176.000 -0.005 0.000 0.978 146 Q CA 1.649 57.453 55.803 0.000 0.000 0.844 146 Q CB -0.281 28.460 28.738 0.005 0.000 0.898 146 Q HN 0.567 nan 8.270 nan 0.000 0.426 147 A N 1.255 124.067 122.820 -0.014 0.000 1.908 147 A HA -0.158 4.176 4.320 0.024 0.000 0.218 147 A C 2.334 179.904 177.584 -0.023 0.000 1.181 147 A CA 1.693 53.716 52.037 -0.023 0.000 0.627 147 A CB -0.810 18.165 19.000 -0.042 0.000 0.818 147 A HN 0.411 nan 8.150 nan 0.000 0.445 148 A N -0.505 122.301 122.820 -0.024 0.000 1.940 148 A HA 0.092 4.427 4.320 0.024 0.000 0.219 148 A C 2.412 179.992 177.584 -0.006 0.000 1.176 148 A CA 1.994 54.019 52.037 -0.020 0.000 0.631 148 A CB -1.396 17.591 19.000 -0.021 0.000 0.814 148 A HN 0.755 nan 8.150 nan 0.000 0.446 149 G N -0.617 108.182 108.800 -0.002 0.000 2.418 149 G HA2 0.014 3.988 3.960 0.024 0.000 0.217 149 G HA3 0.014 3.988 3.960 0.024 0.000 0.217 149 G C 1.522 176.425 174.900 0.004 0.000 1.158 149 G CA 1.264 46.367 45.100 0.005 0.000 0.771 149 G HN 0.706 nan 8.290 nan 0.000 0.545 150 G N 0.896 109.696 108.800 0.001 0.000 2.402 150 G HA2 -0.129 3.845 3.960 0.024 0.000 0.216 150 G HA3 -0.129 3.845 3.960 0.024 0.000 0.216 150 G C 1.779 176.680 174.900 0.001 0.000 1.162 150 G CA 0.742 45.843 45.100 0.002 0.000 0.777 150 G HN 0.436 nan 8.290 nan 0.000 0.539 151 I N 0.753 121.321 120.570 -0.004 0.000 2.226 151 I HA -0.177 4.008 4.170 0.024 0.000 0.245 151 I C 3.021 179.141 176.117 0.005 0.000 1.100 151 I CA 1.253 62.550 61.300 -0.004 0.000 1.374 151 I CB -0.199 37.791 38.000 -0.016 0.000 1.057 151 I HN 0.265 nan 8.210 nan 0.000 0.413 152 S N 0.585 116.290 115.700 0.008 0.000 2.359 152 S HA -0.233 4.252 4.470 0.024 0.000 0.224 152 S C 2.186 176.795 174.600 0.015 0.000 1.035 152 S CA 1.667 59.877 58.200 0.016 0.000 1.018 152 S CB -0.219 62.992 63.200 0.018 0.000 0.876 152 S HN 0.483 nan 8.310 nan 0.000 0.448 153 A N 1.441 124.269 122.820 0.012 0.000 1.929 153 A HA 0.076 4.410 4.320 0.024 0.000 0.216 153 A C 2.270 179.861 177.584 0.011 0.000 1.176 153 A CA 1.405 53.448 52.037 0.011 0.000 0.628 153 A CB -0.527 18.479 19.000 0.010 0.000 0.816 153 A HN 0.539 nan 8.150 nan 0.000 0.444 154 M N -0.204 119.403 119.600 0.011 0.000 2.117 154 M HA -0.132 4.363 4.480 0.024 0.000 0.262 154 M C 2.106 178.413 176.300 0.012 0.000 1.065 154 M CA 1.895 57.201 55.300 0.011 0.000 1.114 154 M CB -1.056 31.551 32.600 0.011 0.000 1.361 154 M HN 0.565 nan 8.290 nan 0.000 0.408 155 K N 0.669 121.077 120.400 0.014 0.000 2.103 155 K HA -0.191 4.144 4.320 0.024 0.000 0.207 155 K C 1.599 178.207 176.600 0.014 0.000 1.048 155 K CA 1.593 57.890 56.287 0.017 0.000 0.930 155 K CB 0.032 32.546 32.500 0.023 0.000 0.716 155 K HN 0.408 nan 8.250 nan 0.000 0.444 156 E N -0.693 119.515 120.200 0.013 0.000 2.274 156 E HA -0.113 4.251 4.350 0.024 0.000 0.194 156 E C 1.397 178.001 176.600 0.007 0.000 0.996 156 E CA 0.837 57.243 56.400 0.011 0.000 0.840 156 E CB 0.143 29.849 29.700 0.011 0.000 0.772 156 E HN 0.396 nan 8.360 nan 0.000 0.491 157 A N 0.776 123.599 122.820 0.006 0.000 2.343 157 A HA 0.189 4.524 4.320 0.024 0.000 0.223 157 A C 0.814 178.397 177.584 -0.001 0.000 1.214 157 A CA -0.160 51.879 52.037 0.003 0.000 0.900 157 A CB 0.320 19.323 19.000 0.006 0.000 0.942 157 A HN 0.110 nan 8.150 nan 0.000 0.507 158 V N -4.238 115.674 119.914 -0.003 0.000 3.113 158 V HA 0.511 4.646 4.120 0.024 0.000 0.316 158 V C 0.209 176.293 176.094 -0.016 0.000 1.125 158 V CA -0.568 61.725 62.300 -0.012 0.000 1.026 158 V CB 1.388 33.206 31.823 -0.009 0.000 1.080 158 V HN 0.109 nan 8.190 nan 0.000 0.444 159 D N 0.508 120.889 120.400 -0.031 0.000 2.137 159 D HA 0.101 4.755 4.640 0.024 0.000 0.202 159 D C 0.515 176.797 176.300 -0.030 0.000 0.970 159 D CA 1.616 55.594 54.000 -0.036 0.000 0.837 159 D CB 0.358 41.124 40.800 -0.057 0.000 0.981 159 D HN 0.735 nan 8.370 nan 0.000 0.475 160 T N 0.527 115.063 114.554 -0.030 0.000 2.916 160 T HA 0.429 4.793 4.350 0.024 0.000 0.298 160 T C -1.090 173.614 174.700 0.007 0.000 1.031 160 T CA -0.585 61.510 62.100 -0.009 0.000 0.993 160 T CB 2.446 71.306 68.868 -0.014 0.000 1.045 160 T HN -0.160 nan 8.240 nan 0.000 0.454 161 L N 4.400 125.637 121.223 0.024 0.000 2.316 161 L HA 0.623 4.978 4.340 0.024 0.000 0.280 161 L C -1.014 175.879 176.870 0.039 0.000 1.006 161 L CA -0.497 54.361 54.840 0.030 0.000 0.836 161 L CB 0.430 42.503 42.059 0.023 0.000 1.221 161 L HN 0.637 nan 8.230 nan 0.000 0.418 162 I N 5.890 126.487 120.570 0.045 0.000 2.325 162 I HA 0.293 4.477 4.170 0.024 0.000 0.291 162 I C -0.521 175.603 176.117 0.011 0.000 1.019 162 I CA -0.599 60.725 61.300 0.040 0.000 1.302 162 I CB 1.237 39.271 38.000 0.057 0.000 1.401 162 I HN 0.252 nan 8.210 nan 0.000 0.485 163 V N 8.060 127.965 119.914 -0.016 0.000 2.370 163 V HA 0.395 4.530 4.120 0.024 0.000 0.283 163 V C 0.058 176.105 176.094 -0.077 0.000 1.023 163 V CA -0.472 61.799 62.300 -0.048 0.000 0.857 163 V CB 1.634 33.420 31.823 -0.061 0.000 0.985 163 V HN 0.478 nan 8.190 nan 0.000 0.443 164 I N 7.960 128.479 120.570 -0.085 0.000 2.328 164 I HA 0.341 4.526 4.170 0.024 0.000 0.287 164 I C -2.208 173.816 176.117 -0.155 0.000 1.012 164 I CA -1.842 59.394 61.300 -0.107 0.000 1.195 164 I CB 2.146 40.091 38.000 -0.091 0.000 1.350 164 I HN 0.439 nan 8.210 nan 0.000 0.464 165 P HA 0.192 nan 4.420 nan 0.000 0.284 165 P C -0.286 176.857 177.300 -0.262 0.000 1.343 165 P CA -0.301 62.679 63.100 -0.200 0.000 0.826 165 P CB 0.881 32.484 31.700 -0.162 0.000 0.956 166 N N 2.532 120.971 118.700 -0.433 0.000 2.205 166 N HA -0.149 4.605 4.740 0.024 0.000 0.186 166 N C 1.059 176.305 175.510 -0.440 0.000 1.015 166 N CA 1.281 53.891 53.050 -0.734 0.000 0.862 166 N CB -0.451 37.053 38.487 -1.638 0.000 0.986 166 N HN 0.398 nan 8.380 nan 0.000 0.429 167 D N 0.430 120.680 120.400 -0.251 0.000 2.182 167 D HA -0.099 4.555 4.640 0.024 0.000 0.201 167 D C 1.774 178.081 176.300 0.010 0.000 0.986 167 D CA 0.671 54.667 54.000 -0.007 0.000 0.847 167 D CB 0.051 40.830 40.800 -0.035 0.000 0.942 167 D HN 0.181 nan 8.370 nan 0.000 0.467 168 R N 0.190 120.656 120.500 -0.056 0.000 2.189 168 R HA 0.048 4.403 4.340 0.024 0.000 0.218 168 R C 2.417 178.715 176.300 -0.004 0.000 1.074 168 R CA 0.102 56.181 56.100 -0.035 0.000 0.991 168 R CB -0.481 29.779 30.300 -0.066 0.000 0.883 168 R HN 0.352 nan 8.270 nan 0.000 0.457 169 I N 1.042 121.616 120.570 0.007 0.000 2.286 169 I HA -0.261 3.923 4.170 0.024 0.000 0.248 169 I C 2.012 178.186 176.117 0.096 0.000 1.115 169 I CA 1.159 62.492 61.300 0.055 0.000 1.392 169 I CB -0.315 37.733 38.000 0.081 0.000 1.065 169 I HN 0.036 nan 8.210 nan 0.000 0.418 170 L N 0.348 121.658 121.223 0.145 0.000 2.450 170 L HA -0.172 4.183 4.340 0.024 0.000 0.224 170 L C 1.963 178.865 176.870 0.053 0.000 1.149 170 L CA 1.107 56.010 54.840 0.105 0.000 0.816 170 L CB -0.621 41.517 42.059 0.132 0.000 0.932 170 L HN 0.345 nan 8.230 nan 0.000 0.449 171 E N -0.158 120.065 120.200 0.039 0.000 2.442 171 E HA 0.012 4.377 4.350 0.024 0.000 0.195 171 E C 2.005 178.613 176.600 0.014 0.000 1.030 171 E CA 0.445 56.856 56.400 0.019 0.000 0.869 171 E CB 0.339 30.044 29.700 0.007 0.000 0.857 171 E HN 0.556 nan 8.360 nan 0.000 0.505 172 I N 0.784 121.365 120.570 0.019 0.000 2.810 172 I HA -0.036 4.149 4.170 0.024 0.000 0.262 172 I C 1.174 177.301 176.117 0.016 0.000 1.131 172 I CA 0.035 61.344 61.300 0.014 0.000 1.453 172 I CB 0.436 38.444 38.000 0.013 0.000 1.161 172 I HN -0.073 nan 8.210 nan 0.000 0.444 173 V N -1.242 118.686 119.914 0.024 0.000 3.083 173 V HA 0.205 4.340 4.120 0.024 0.000 0.306 173 V C 0.325 176.426 176.094 0.012 0.000 1.077 173 V CA -0.907 61.405 62.300 0.020 0.000 1.073 173 V CB 0.796 32.636 31.823 0.029 0.000 1.081 173 V HN 0.127 nan 8.190 nan 0.000 0.474 174 D N 0.867 121.271 120.400 0.007 0.000 2.506 174 D HA -0.021 4.634 4.640 0.024 0.000 0.234 174 D C 0.734 177.031 176.300 -0.004 0.000 1.143 174 D CA 0.090 54.091 54.000 0.001 0.000 0.871 174 D CB 1.244 42.043 40.800 -0.001 0.000 1.190 174 D HN 0.635 nan 8.370 nan 0.000 0.459 175 K N 1.970 122.366 120.400 -0.007 0.000 2.362 175 K HA -0.054 4.280 4.320 0.024 0.000 0.200 175 K C 1.054 177.641 176.600 -0.022 0.000 1.046 175 K CA 0.784 57.063 56.287 -0.012 0.000 0.952 175 K CB -0.066 32.428 32.500 -0.010 0.000 0.753 175 K HN 0.434 nan 8.250 nan 0.000 0.466 176 N N -0.389 118.299 118.700 -0.020 0.000 2.314 176 N HA 0.012 4.766 4.740 0.024 0.000 0.200 176 N C -0.768 174.725 175.510 -0.029 0.000 1.135 176 N CA -0.054 52.981 53.050 -0.026 0.000 0.835 176 N CB 0.530 39.005 38.487 -0.020 0.000 0.989 176 N HN -0.061 nan 8.380 nan 0.000 0.478 177 T N 2.768 117.305 114.554 -0.029 0.000 2.853 177 T HA 0.129 4.494 4.350 0.024 0.000 0.298 177 T C -2.107 172.564 174.700 -0.048 0.000 0.978 177 T CA -0.876 61.208 62.100 -0.027 0.000 1.152 177 T CB 0.812 69.670 68.868 -0.016 0.000 0.914 177 T HN 0.053 nan 8.240 nan 0.000 0.539 178 P HA 0.183 nan 4.420 nan 0.000 0.272 178 P C 1.118 178.384 177.300 -0.058 0.000 1.230 178 P CA -0.570 62.499 63.100 -0.052 0.000 0.788 178 P CB 0.527 32.210 31.700 -0.028 0.000 0.949 179 M N 1.432 120.976 119.600 -0.094 0.000 2.108 179 M HA -0.186 4.309 4.480 0.024 0.000 0.261 179 M C 1.617 177.998 176.300 0.135 0.000 1.066 179 M CA 1.854 57.098 55.300 -0.092 0.000 1.107 179 M CB -0.527 31.986 32.600 -0.146 0.000 1.356 179 M HN 0.256 nan 8.290 nan 0.000 0.406 180 L N 0.833 122.128 121.223 0.119 0.000 2.042 180 L HA -0.223 4.132 4.340 0.024 0.000 0.210 180 L C 2.172 179.147 176.870 0.175 0.000 1.076 180 L CA 2.291 57.228 54.840 0.162 0.000 0.749 180 L CB -0.756 41.341 42.059 0.062 0.000 0.893 180 L HN 0.387 nan 8.230 nan 0.000 0.432 181 E N -0.494 119.766 120.200 0.100 0.000 2.152 181 E HA -0.089 4.276 4.350 0.024 0.000 0.192 181 E C 2.061 178.724 176.600 0.105 0.000 0.983 181 E CA 1.160 57.612 56.400 0.086 0.000 0.818 181 E CB -0.238 29.488 29.700 0.043 0.000 0.758 181 E HN 0.528 nan 8.360 nan 0.000 0.467 182 A N -0.143 122.721 122.820 0.072 0.000 1.877 182 A HA -0.130 4.204 4.320 0.024 0.000 0.216 182 A C 2.038 179.739 177.584 0.194 0.000 1.186 182 A CA 1.422 53.484 52.037 0.042 0.000 0.620 182 A CB -0.987 17.872 19.000 -0.235 0.000 0.822 182 A HN 0.362 nan 8.150 nan 0.000 0.443 183 F N -0.384 119.690 119.950 0.206 0.000 2.134 183 F HA -0.124 4.418 4.527 0.024 0.000 0.299 183 F C 2.488 178.389 175.800 0.168 0.000 1.097 183 F CA 1.856 60.021 58.000 0.276 0.000 1.264 183 F CB -0.271 38.848 39.000 0.198 0.000 1.001 183 F HN 0.163 nan 8.300 nan 0.000 0.479 184 R N 0.257 120.933 120.500 0.293 0.000 2.081 184 R HA -0.209 4.145 4.340 0.024 0.000 0.235 184 R C 2.189 178.568 176.300 0.132 0.000 1.131 184 R CA 1.752 57.955 56.100 0.172 0.000 0.960 184 R CB -0.255 30.115 30.300 0.117 0.000 0.856 184 R HN 0.138 nan 8.270 nan 0.000 0.436 185 E N 0.356 120.634 120.200 0.131 0.000 2.150 185 E HA -0.076 4.289 4.350 0.024 0.000 0.193 185 E C 1.613 178.263 176.600 0.084 0.000 0.985 185 E CA 1.430 57.886 56.400 0.093 0.000 0.814 185 E CB -0.160 29.591 29.700 0.085 0.000 0.752 185 E HN 0.412 nan 8.360 nan 0.000 0.466 186 A N 1.066 123.955 122.820 0.115 0.000 1.883 186 A HA -0.223 4.111 4.320 0.024 0.000 0.217 186 A C 1.858 179.464 177.584 0.037 0.000 1.186 186 A CA 2.035 54.096 52.037 0.039 0.000 0.624 186 A CB -0.781 18.214 19.000 -0.008 0.000 0.822 186 A HN 0.292 nan 8.150 nan 0.000 0.444 187 D N 0.022 120.472 120.400 0.082 0.000 2.178 187 D HA -0.108 4.546 4.640 0.024 0.000 0.202 187 D C 1.487 177.809 176.300 0.037 0.000 0.974 187 D CA 1.022 55.059 54.000 0.062 0.000 0.841 187 D CB -0.450 40.399 40.800 0.082 0.000 0.953 187 D HN 0.376 nan 8.370 nan 0.000 0.478 188 N N 0.337 119.060 118.700 0.038 0.000 2.244 188 N HA -0.089 4.666 4.740 0.024 0.000 0.183 188 N C 1.979 177.495 175.510 0.010 0.000 1.016 188 N CA 0.342 53.405 53.050 0.022 0.000 0.866 188 N CB -0.251 38.252 38.487 0.026 0.000 0.980 188 N HN 0.093 nan 8.380 nan 0.000 0.430 189 V N 1.498 121.417 119.914 0.008 0.000 2.358 189 V HA -0.114 4.020 4.120 0.024 0.000 0.246 189 V C 2.419 178.508 176.094 -0.009 0.000 1.047 189 V CA 0.913 63.210 62.300 -0.006 0.000 1.035 189 V CB -0.465 31.347 31.823 -0.018 0.000 0.658 189 V HN 0.234 nan 8.190 nan 0.000 0.452 190 L N -0.011 121.208 121.223 -0.006 0.000 1.990 190 L HA -0.246 4.109 4.340 0.024 0.000 0.213 190 L C 2.849 179.715 176.870 -0.008 0.000 1.072 190 L CA 2.184 57.023 54.840 -0.002 0.000 0.755 190 L CB -0.671 41.394 42.059 0.009 0.000 0.889 190 L HN 0.318 nan 8.230 nan 0.000 0.432 191 R N 0.097 120.593 120.500 -0.007 0.000 2.103 191 R HA -0.270 4.085 4.340 0.024 0.000 0.242 191 R C 2.207 178.486 176.300 -0.035 0.000 1.142 191 R CA 2.134 58.223 56.100 -0.019 0.000 0.960 191 R CB -0.248 30.047 30.300 -0.008 0.000 0.858 191 R HN 0.300 nan 8.270 nan 0.000 0.439 192 Q N -0.036 119.751 119.800 -0.021 0.000 2.119 192 Q HA -0.031 4.324 4.340 0.024 0.000 0.201 192 Q C 1.899 177.884 176.000 -0.026 0.000 0.972 192 Q CA 1.979 57.769 55.803 -0.021 0.000 0.847 192 Q CB -0.718 28.015 28.738 -0.008 0.000 0.903 192 Q HN 0.501 nan 8.270 nan 0.000 0.433 193 G N -0.540 108.249 108.800 -0.018 0.000 2.440 193 G HA2 -0.212 3.763 3.960 0.024 0.000 0.218 193 G HA3 -0.212 3.763 3.960 0.024 0.000 0.218 193 G C 1.400 176.281 174.900 -0.031 0.000 1.154 193 G CA 1.144 46.244 45.100 0.000 0.000 0.767 193 G HN 0.308 nan 8.290 nan 0.000 0.552 194 V N 0.325 120.159 119.914 -0.132 0.000 2.283 194 V HA -0.175 3.960 4.120 0.024 0.000 0.243 194 V C 2.709 178.547 176.094 -0.426 0.000 1.039 194 V CA 2.196 64.228 62.300 -0.446 0.000 1.016 194 V CB -0.552 30.985 31.823 -0.477 0.000 0.650 194 V HN 0.485 nan 8.190 nan 0.000 0.449 195 Q N 0.183 119.852 119.800 -0.218 0.000 2.167 195 Q HA -0.116 4.238 4.340 0.024 0.000 0.202 195 Q C 2.181 178.135 176.000 -0.076 0.000 0.970 195 Q CA 1.590 57.311 55.803 -0.138 0.000 0.855 195 Q CB -0.404 28.294 28.738 -0.065 0.000 0.911 195 Q HN 0.660 nan 8.270 nan 0.000 0.438 196 G N 0.926 109.697 108.800 -0.049 0.000 2.442 196 G HA2 -0.229 3.746 3.960 0.024 0.000 0.219 196 G HA3 -0.229 3.746 3.960 0.024 0.000 0.219 196 G C 1.307 176.221 174.900 0.023 0.000 1.141 196 G CA 0.999 46.098 45.100 -0.002 0.000 0.763 196 G HN 0.381 nan 8.290 nan 0.000 0.554 197 I N 1.065 121.655 120.570 0.034 0.000 2.429 197 I HA -0.064 4.121 4.170 0.024 0.000 0.247 197 I C 3.114 179.302 176.117 0.118 0.000 1.099 197 I CA 1.142 62.513 61.300 0.119 0.000 1.422 197 I CB -0.190 37.981 38.000 0.286 0.000 1.112 197 I HN 0.284 nan 8.210 nan 0.000 0.430 198 S N 0.379 116.096 115.700 0.027 0.000 2.368 198 S HA -0.199 4.286 4.470 0.024 0.000 0.224 198 S C 1.676 176.300 174.600 0.040 0.000 1.029 198 S CA 1.336 59.568 58.200 0.054 0.000 0.988 198 S CB -0.517 62.613 63.200 -0.117 0.000 0.838 198 S HN 0.298 nan 8.310 nan 0.000 0.462 199 D N 1.877 122.280 120.400 0.006 0.000 2.158 199 D HA -0.026 4.629 4.640 0.024 0.000 0.197 199 D C 1.865 178.183 176.300 0.029 0.000 0.995 199 D CA 0.945 54.954 54.000 0.015 0.000 0.846 199 D CB -0.421 40.384 40.800 0.008 0.000 0.941 199 D HN 0.403 nan 8.370 nan 0.000 0.456 200 L N 0.011 121.258 121.223 0.039 0.000 2.201 200 L HA -0.092 4.263 4.340 0.024 0.000 0.212 200 L C 2.207 179.102 176.870 0.040 0.000 1.105 200 L CA 0.678 55.539 54.840 0.035 0.000 0.775 200 L CB -0.183 41.897 42.059 0.036 0.000 0.913 200 L HN 0.079 nan 8.230 nan 0.000 0.440 201 I N -0.902 119.708 120.570 0.067 0.000 2.703 201 I HA -0.051 4.133 4.170 0.024 0.000 0.259 201 I C 2.335 178.487 176.117 0.058 0.000 1.151 201 I CA 0.782 62.132 61.300 0.082 0.000 1.470 201 I CB -0.100 37.987 38.000 0.144 0.000 1.112 201 I HN 0.099 nan 8.210 nan 0.000 0.437 202 A N -0.575 122.273 122.820 0.047 0.000 2.167 202 A HA 0.274 4.609 4.320 0.024 0.000 0.208 202 A C 0.887 178.482 177.584 0.019 0.000 1.198 202 A CA 0.398 52.453 52.037 0.030 0.000 0.863 202 A CB 0.190 19.204 19.000 0.025 0.000 0.904 202 A HN 0.222 nan 8.150 nan 0.000 0.484 203 T N 1.835 116.401 114.554 0.020 0.000 2.876 203 T HA 0.535 4.899 4.350 0.024 0.000 0.289 203 T C -3.074 171.635 174.700 0.015 0.000 1.014 203 T CA -1.229 60.881 62.100 0.016 0.000 0.986 203 T CB 1.882 70.760 68.868 0.016 0.000 1.021 203 T HN -0.083 nan 8.240 nan 0.000 0.458 204 P HA 0.451 nan 4.420 nan 0.000 0.267 204 P C -0.210 177.098 177.300 0.013 0.000 1.209 204 P CA 0.113 63.220 63.100 0.012 0.000 0.763 204 P CB 0.553 32.260 31.700 0.011 0.000 0.816 205 G N 1.282 110.090 108.800 0.012 0.000 2.687 205 G HA2 0.299 4.274 3.960 0.024 0.000 0.291 205 G HA3 0.299 4.274 3.960 0.024 0.000 0.291 205 G C 0.384 175.292 174.900 0.013 0.000 1.420 205 G CA -0.802 44.307 45.100 0.015 0.000 0.796 205 G HN 0.361 nan 8.290 nan 0.000 0.485 206 L N -0.750 120.485 121.223 0.020 0.000 2.043 206 L HA 0.050 4.405 4.340 0.024 0.000 0.212 206 L C 0.565 177.439 176.870 0.007 0.000 1.075 206 L CA 1.453 56.306 54.840 0.022 0.000 0.752 206 L CB -0.297 41.785 42.059 0.038 0.000 0.891 206 L HN 0.266 nan 8.230 nan 0.000 0.432 207 I N -0.633 119.936 120.570 -0.002 0.000 2.512 207 I HA 0.231 4.416 4.170 0.024 0.000 0.287 207 I C -0.807 175.281 176.117 -0.047 0.000 1.069 207 I CA -0.436 60.837 61.300 -0.044 0.000 1.056 207 I CB 1.656 39.600 38.000 -0.093 0.000 1.229 207 I HN 0.042 nan 8.210 nan 0.000 0.429 208 N N 6.277 124.949 118.700 -0.048 0.000 2.443 208 N HA 0.690 5.445 4.740 0.024 0.000 0.293 208 N C -1.069 174.409 175.510 -0.053 0.000 1.159 208 N CA -0.570 52.460 53.050 -0.033 0.000 0.904 208 N CB 2.677 41.157 38.487 -0.011 0.000 1.214 208 N HN 0.355 nan 8.380 nan 0.000 0.513 209 L N 0.847 122.051 121.223 -0.030 0.000 2.342 209 L HA 0.373 4.727 4.340 0.024 0.000 0.271 209 L C -0.217 176.659 176.870 0.009 0.000 1.008 209 L CA -1.054 53.766 54.840 -0.034 0.000 0.818 209 L CB 1.829 43.866 42.059 -0.038 0.000 1.296 209 L HN 0.609 nan 8.230 nan 0.000 0.427 210 D N -0.080 120.327 120.400 0.013 0.000 2.437 210 D HA 0.098 4.753 4.640 0.024 0.000 0.259 210 D C 0.777 177.135 176.300 0.096 0.000 1.118 210 D CA -0.585 53.455 54.000 0.067 0.000 1.017 210 D CB 0.732 41.568 40.800 0.060 0.000 1.120 210 D HN 0.363 nan 8.370 nan 0.000 0.541 211 F N 0.729 120.670 119.950 -0.015 0.000 2.120 211 F HA -0.167 4.373 4.527 0.022 0.000 0.300 211 F C 2.345 178.132 175.800 -0.021 0.000 1.095 211 F CA 2.305 60.295 58.000 -0.016 0.000 1.249 211 F CB -0.676 38.312 39.000 -0.019 0.000 0.995 211 F HN 0.469 nan 8.300 nan 0.000 0.480 212 A N -0.130 122.689 122.820 -0.002 0.000 1.908 212 A HA -0.216 4.119 4.320 0.024 0.000 0.218 212 A C 2.081 179.589 177.584 -0.127 0.000 1.181 212 A CA 2.000 53.989 52.037 -0.080 0.000 0.627 212 A CB -1.009 17.991 19.000 0.001 0.000 0.818 212 A HN 0.451 nan 8.150 nan 0.000 0.445 213 D N -0.121 120.226 120.400 -0.089 0.000 2.092 213 D HA -0.128 4.527 4.640 0.024 0.000 0.193 213 D C 2.139 178.369 176.300 -0.116 0.000 0.994 213 D CA 1.762 55.712 54.000 -0.085 0.000 0.828 213 D CB -0.617 40.143 40.800 -0.066 0.000 0.963 213 D HN 0.231 nan 8.370 nan 0.000 0.450 214 V N 1.140 120.965 119.914 -0.148 0.000 2.343 214 V HA -0.232 3.903 4.120 0.024 0.000 0.247 214 V C 2.487 178.442 176.094 -0.232 0.000 1.051 214 V CA 1.556 63.759 62.300 -0.162 0.000 1.036 214 V CB -0.482 31.245 31.823 -0.160 0.000 0.654 214 V HN 0.167 nan 8.190 nan 0.000 0.451 215 K N -0.430 119.745 120.400 -0.376 0.000 2.103 215 K HA -0.238 4.097 4.320 0.024 0.000 0.207 215 K C 2.326 178.796 176.600 -0.216 0.000 1.048 215 K CA 1.939 57.985 56.287 -0.401 0.000 0.930 215 K CB -0.346 31.838 32.500 -0.528 0.000 0.716 215 K HN 0.502 nan 8.250 nan 0.000 0.444 216 T N 1.153 115.611 114.554 -0.161 0.000 2.595 216 T HA -0.163 4.201 4.350 0.024 0.000 0.264 216 T C 1.812 176.459 174.700 -0.089 0.000 1.058 216 T CA 2.006 64.044 62.100 -0.104 0.000 1.166 216 T CB -0.266 68.556 68.868 -0.077 0.000 0.863 216 T HN 0.450 nan 8.240 nan 0.000 0.415 217 I N -0.950 119.571 120.570 -0.082 0.000 2.756 217 I HA 0.095 4.280 4.170 0.024 0.000 0.262 217 I C 1.587 177.664 176.117 -0.068 0.000 1.225 217 I CA 1.200 62.461 61.300 -0.065 0.000 1.472 217 I CB -0.331 37.641 38.000 -0.048 0.000 1.094 217 I HN 0.155 nan 8.210 nan 0.000 0.454 218 M N 0.385 119.931 119.600 -0.089 0.000 2.530 218 M HA 0.206 4.700 4.480 0.024 0.000 0.231 218 M C 0.905 177.156 176.300 -0.082 0.000 1.180 218 M CA 0.396 55.644 55.300 -0.086 0.000 0.985 218 M CB -0.618 31.908 32.600 -0.123 0.000 1.623 218 M HN 0.218 nan 8.290 nan 0.000 0.475 219 S N -0.102 115.554 115.700 -0.073 0.000 2.846 219 S HA 0.225 4.709 4.470 0.024 0.000 0.249 219 S C 0.427 175.000 174.600 -0.044 0.000 1.028 219 S CA -0.507 57.657 58.200 -0.060 0.000 1.043 219 S CB 0.558 63.718 63.200 -0.068 0.000 0.990 219 S HN 0.388 nan 8.310 nan 0.000 0.564 220 N N 2.428 121.103 118.700 -0.042 0.000 2.399 220 N HA 0.251 5.006 4.740 0.024 0.000 0.250 220 N C 0.284 175.783 175.510 -0.017 0.000 1.272 220 N CA 0.261 53.291 53.050 -0.034 0.000 0.928 220 N CB 0.520 38.979 38.487 -0.047 0.000 1.158 220 N HN 0.250 nan 8.380 nan 0.000 0.463 221 K N -0.235 120.160 120.400 -0.008 0.000 2.399 221 K HA 0.511 4.846 4.320 0.024 0.000 0.247 221 K C 0.733 177.351 176.600 0.030 0.000 1.036 221 K CA -0.350 55.943 56.287 0.010 0.000 0.977 221 K CB 0.234 32.741 32.500 0.011 0.000 1.272 221 K HN 0.670 nan 8.250 nan 0.000 0.501 222 G N 0.322 109.153 108.800 0.052 0.000 2.539 222 G HA2 -0.269 3.706 3.960 0.024 0.000 0.256 222 G HA3 -0.269 3.706 3.960 0.024 0.000 0.256 222 G C -0.413 174.543 174.900 0.093 0.000 1.233 222 G CA -0.004 45.151 45.100 0.091 0.000 0.936 222 G HN 0.804 nan 8.290 nan 0.000 0.571 223 S N -1.014 114.771 115.700 0.141 0.000 2.704 223 S HA 0.997 5.482 4.470 0.024 0.000 0.296 223 S C -0.134 174.591 174.600 0.209 0.000 1.138 223 S CA 0.596 58.870 58.200 0.124 0.000 0.875 223 S CB 1.836 65.084 63.200 0.080 0.000 1.151 223 S HN 2.587 nan 8.310 nan 0.000 0.500 224 A N 0.240 123.154 122.820 0.157 0.000 2.423 224 A HA 0.906 5.241 4.320 0.024 0.000 0.304 224 A C -1.159 176.497 177.584 0.120 0.000 1.104 224 A CA -0.915 51.249 52.037 0.212 0.000 0.757 224 A CB 0.974 20.046 19.000 0.119 0.000 1.313 224 A HN 0.871 nan 8.150 nan 0.000 0.423 225 L N 0.695 122.007 121.223 0.148 0.000 2.359 225 L HA 0.764 5.118 4.340 0.024 0.000 0.256 225 L C -0.356 176.545 176.870 0.052 0.000 1.026 225 L CA -0.662 54.178 54.840 0.001 0.000 0.828 225 L CB 2.324 44.263 42.059 -0.201 0.000 1.406 225 L HN 0.960 nan 8.230 nan 0.000 0.413 226 M N -0.142 119.458 119.600 -0.000 0.000 2.572 226 M HA 0.924 5.419 4.480 0.024 0.000 0.299 226 M C -0.748 175.548 176.300 -0.007 0.000 1.205 226 M CA -0.531 54.777 55.300 0.014 0.000 0.876 226 M CB 2.423 35.031 32.600 0.013 0.000 1.728 226 M HN 0.479 nan 8.290 nan 0.000 0.458 227 G N 2.086 110.889 108.800 0.005 0.000 2.638 227 G HA2 0.779 4.754 3.960 0.024 0.000 0.302 227 G HA3 0.779 4.754 3.960 0.024 0.000 0.302 227 G C -1.712 173.189 174.900 0.001 0.000 1.365 227 G CA -0.842 44.255 45.100 -0.004 0.000 0.987 227 G HN 0.781 nan 8.290 nan 0.000 0.495 228 I N 0.769 121.338 120.570 -0.003 0.000 2.545 228 I HA 0.665 4.849 4.170 0.024 0.000 0.292 228 I C 0.346 176.463 176.117 -0.001 0.000 1.040 228 I CA -0.793 60.507 61.300 0.000 0.000 1.068 228 I CB 2.711 40.711 38.000 -0.000 0.000 1.251 228 I HN 0.635 nan 8.210 nan 0.000 0.424 229 G N 6.462 115.263 108.800 0.001 0.000 2.617 229 G HA2 0.814 4.788 3.960 0.024 0.000 0.306 229 G HA3 0.814 4.788 3.960 0.024 0.000 0.306 229 G C -1.210 173.691 174.900 0.002 0.000 1.360 229 G CA -0.382 44.718 45.100 0.000 0.000 0.983 229 G HN 0.439 nan 8.290 nan 0.000 0.496 230 I N 0.922 121.494 120.570 0.003 0.000 2.545 230 I HA 0.757 4.942 4.170 0.024 0.000 0.292 230 I C 0.075 176.194 176.117 0.005 0.000 1.040 230 I CA -0.856 60.447 61.300 0.005 0.000 1.068 230 I CB 2.319 40.322 38.000 0.006 0.000 1.251 230 I HN 0.716 nan 8.210 nan 0.000 0.424 231 A N 3.244 126.068 122.820 0.006 0.000 2.610 231 A HA 0.910 5.244 4.320 0.024 0.000 0.291 231 A C -0.677 176.913 177.584 0.009 0.000 1.086 231 A CA -0.501 51.540 52.037 0.007 0.000 0.677 231 A CB 2.023 21.027 19.000 0.006 0.000 1.278 231 A HN 0.695 nan 8.150 nan 0.000 0.414 232 T N -1.975 112.585 114.554 0.010 0.000 2.838 232 T HA 0.934 5.298 4.350 0.024 0.000 0.292 232 T C 0.488 175.196 174.700 0.013 0.000 1.113 232 T CA 0.090 62.197 62.100 0.012 0.000 1.008 232 T CB 1.064 69.939 68.868 0.010 0.000 1.259 232 T HN 2.795 nan 8.240 nan 0.000 0.520 233 G N 0.398 109.206 108.800 0.014 0.000 2.757 233 G HA2 -0.146 3.829 3.960 0.024 0.000 0.638 233 G HA3 -0.146 3.829 3.960 0.024 0.000 0.638 233 G C 0.265 175.177 174.900 0.020 0.000 1.344 233 G CA 0.237 45.346 45.100 0.015 0.000 0.855 233 G HN 0.889 nan 8.290 nan 0.000 0.537 234 E N 0.151 120.363 120.200 0.020 0.000 2.110 234 E HA -0.088 4.276 4.350 0.024 0.000 0.193 234 E C 1.530 178.152 176.600 0.036 0.000 0.988 234 E CA 1.180 57.596 56.400 0.026 0.000 0.804 234 E CB -0.046 29.666 29.700 0.021 0.000 0.745 234 E HN 0.407 nan 8.360 nan 0.000 0.458 235 N N 1.216 119.934 118.700 0.030 0.000 2.327 235 N HA 0.024 4.778 4.740 0.024 0.000 0.231 235 N C 1.095 176.620 175.510 0.025 0.000 1.130 235 N CA -0.000 53.070 53.050 0.034 0.000 0.845 235 N CB 0.374 38.877 38.487 0.027 0.000 1.073 235 N HN 0.265 nan 8.380 nan 0.000 0.496 236 R N 0.185 120.700 120.500 0.025 0.000 2.096 236 R HA 0.010 4.364 4.340 0.024 0.000 0.235 236 R C 1.857 178.162 176.300 0.009 0.000 1.127 236 R CA 1.366 57.476 56.100 0.016 0.000 0.968 236 R CB -0.357 29.954 30.300 0.018 0.000 0.861 236 R HN 0.009 nan 8.270 nan 0.000 0.440 237 A N 1.759 124.584 122.820 0.010 0.000 1.873 237 A HA 0.049 4.383 4.320 0.024 0.000 0.215 237 A C 2.556 180.123 177.584 -0.028 0.000 1.186 237 A CA 1.469 53.498 52.037 -0.013 0.000 0.616 237 A CB -0.729 18.254 19.000 -0.028 0.000 0.823 237 A HN 0.514 nan 8.150 nan 0.000 0.442 238 A N -0.182 122.627 122.820 -0.019 0.000 1.902 238 A HA -0.157 4.178 4.320 0.024 0.000 0.217 238 A C 1.924 179.499 177.584 -0.015 0.000 1.181 238 A CA 1.680 53.703 52.037 -0.023 0.000 0.623 238 A CB -0.527 18.470 19.000 -0.005 0.000 0.818 238 A HN 0.630 nan 8.150 nan 0.000 0.443 239 E N -0.266 119.931 120.200 -0.005 0.000 2.047 239 E HA -0.082 4.283 4.350 0.024 0.000 0.191 239 E C 2.323 178.920 176.600 -0.005 0.000 0.987 239 E CA 0.977 57.376 56.400 -0.002 0.000 0.799 239 E CB -0.284 29.418 29.700 0.003 0.000 0.752 239 E HN 0.604 nan 8.360 nan 0.000 0.449 240 A N 1.400 124.217 122.820 -0.006 0.000 1.930 240 A HA -0.080 4.255 4.320 0.024 0.000 0.217 240 A C 2.368 179.945 177.584 -0.011 0.000 1.175 240 A CA 1.579 53.612 52.037 -0.006 0.000 0.627 240 A CB -0.602 18.396 19.000 -0.003 0.000 0.815 240 A HN 0.288 nan 8.150 nan 0.000 0.443 241 A N -0.086 122.722 122.820 -0.021 0.000 1.877 241 A HA -0.161 4.174 4.320 0.024 0.000 0.216 241 A C 2.089 179.660 177.584 -0.022 0.000 1.186 241 A CA 2.317 54.336 52.037 -0.029 0.000 0.620 241 A CB -0.427 18.542 19.000 -0.052 0.000 0.822 241 A HN 0.446 nan 8.150 nan 0.000 0.443 242 K N 0.224 120.612 120.400 -0.019 0.000 2.057 242 K HA -0.094 4.241 4.320 0.024 0.000 0.207 242 K C 1.923 178.518 176.600 -0.008 0.000 1.049 242 K CA 1.856 58.135 56.287 -0.012 0.000 0.931 242 K CB -0.225 32.269 32.500 -0.010 0.000 0.714 242 K HN 0.481 nan 8.250 nan 0.000 0.440 243 K N -0.263 120.133 120.400 -0.007 0.000 2.063 243 K HA -0.121 4.214 4.320 0.024 0.000 0.208 243 K C 2.117 178.714 176.600 -0.005 0.000 1.048 243 K CA 1.325 57.609 56.287 -0.005 0.000 0.928 243 K CB -0.254 32.244 32.500 -0.003 0.000 0.713 243 K HN 0.235 nan 8.250 nan 0.000 0.442 244 A N 2.088 124.905 122.820 -0.005 0.000 1.877 244 A HA -0.154 4.180 4.320 0.024 0.000 0.216 244 A C 2.174 179.758 177.584 -0.000 0.000 1.186 244 A CA 1.667 53.703 52.037 -0.002 0.000 0.620 244 A CB -0.786 18.214 19.000 -0.001 0.000 0.822 244 A HN 0.474 nan 8.150 nan 0.000 0.443 245 I N -3.337 117.233 120.570 -0.000 0.000 2.830 245 I HA -0.023 4.162 4.170 0.024 0.000 0.263 245 I C 1.286 177.405 176.117 0.003 0.000 1.230 245 I CA 1.679 62.983 61.300 0.006 0.000 1.480 245 I CB -0.134 37.870 38.000 0.007 0.000 1.095 245 I HN 0.084 nan 8.210 nan 0.000 0.455 246 S N 0.537 116.235 115.700 -0.003 0.000 2.577 246 S HA 0.120 4.605 4.470 0.024 0.000 0.219 246 S C 0.867 175.460 174.600 -0.012 0.000 0.962 246 S CA -0.159 58.038 58.200 -0.006 0.000 0.921 246 S CB -0.175 63.022 63.200 -0.004 0.000 0.789 246 S HN 0.544 nan 8.310 nan 0.000 0.497 247 S N 2.877 118.569 115.700 -0.014 0.000 2.549 247 S HA 0.128 4.613 4.470 0.024 0.000 0.286 247 S C -1.616 172.965 174.600 -0.032 0.000 1.314 247 S CA -1.272 56.917 58.200 -0.019 0.000 1.062 247 S CB 0.688 63.876 63.200 -0.019 0.000 0.865 247 S HN 0.040 nan 8.310 nan 0.000 0.498 248 P HA -0.079 nan 4.420 nan 0.000 0.219 248 P C 1.212 178.475 177.300 -0.063 0.000 1.146 248 P CA 1.014 64.089 63.100 -0.042 0.000 0.808 248 P CB 0.002 31.685 31.700 -0.029 0.000 0.779 249 L N -2.014 119.173 121.223 -0.059 0.000 2.191 249 L HA -0.123 4.232 4.340 0.024 0.000 0.212 249 L C 1.232 178.038 176.870 -0.107 0.000 1.103 249 L CA 0.479 55.272 54.840 -0.078 0.000 0.769 249 L CB -0.690 41.334 42.059 -0.059 0.000 0.908 249 L HN 0.017 nan 8.230 nan 0.000 0.438 250 L N 0.686 121.850 121.223 -0.098 0.000 2.387 250 L HA 0.079 4.434 4.340 0.024 0.000 0.267 250 L C 1.301 178.061 176.870 -0.183 0.000 1.197 250 L CA 0.503 55.263 54.840 -0.133 0.000 1.070 250 L CB -0.133 41.888 42.059 -0.064 0.000 1.349 250 L HN 0.089 nan 8.230 nan 0.000 0.422 251 E N 2.026 122.072 120.200 -0.257 0.000 2.338 251 E HA 0.022 4.387 4.350 0.024 0.000 0.197 251 E C 0.346 176.763 176.600 -0.305 0.000 1.007 251 E CA 0.623 56.873 56.400 -0.249 0.000 0.849 251 E CB 0.254 29.799 29.700 -0.258 0.000 0.774 251 E HN 0.695 nan 8.360 nan 0.000 0.506 252 A N 0.769 123.300 122.820 -0.481 0.000 2.374 252 A HA 0.673 5.007 4.320 0.024 0.000 0.317 252 A C -0.463 177.010 177.584 -0.185 0.000 1.094 252 A CA -0.549 51.216 52.037 -0.454 0.000 0.765 252 A CB 1.282 19.627 19.000 -1.091 0.000 1.268 252 A HN 0.114 nan 8.150 nan 0.000 0.438 253 A N 1.082 123.917 122.820 0.026 0.000 2.498 253 A HA 0.348 4.683 4.320 0.024 0.000 0.239 253 A C 1.058 178.778 177.584 0.228 0.000 1.068 253 A CA -0.012 52.087 52.037 0.103 0.000 0.766 253 A CB -0.157 18.910 19.000 0.111 0.000 1.003 253 A HN 1.283 nan 8.150 nan 0.000 0.497 254 I N 0.718 121.397 120.570 0.182 0.000 2.700 254 I HA -0.193 3.992 4.170 0.024 0.000 0.261 254 I C 1.398 177.587 176.117 0.119 0.000 1.219 254 I CA 1.833 63.256 61.300 0.206 0.000 1.463 254 I CB -0.204 37.863 38.000 0.112 0.000 1.092 254 I HN 0.886 nan 8.210 nan 0.000 0.452 255 D N -0.047 120.420 120.400 0.112 0.000 2.350 255 D HA -0.105 4.549 4.640 0.024 0.000 0.216 255 D C 1.946 178.294 176.300 0.080 0.000 0.968 255 D CA 0.911 54.952 54.000 0.069 0.000 0.894 255 D CB -0.809 40.028 40.800 0.062 0.000 0.909 255 D HN 0.317 nan 8.370 nan 0.000 0.520 256 G N -0.277 108.632 108.800 0.181 0.000 2.650 256 G HA2 0.193 4.168 3.960 0.024 0.000 0.214 256 G HA3 0.193 4.168 3.960 0.024 0.000 0.214 256 G C 0.685 175.478 174.900 -0.179 0.000 1.136 256 G CA 0.244 45.461 45.100 0.196 0.000 0.789 256 G HN 0.554 nan 8.290 nan 0.000 0.536 257 A N -0.241 122.314 122.820 -0.442 0.000 2.340 257 A HA 0.522 4.857 4.320 0.024 0.000 0.268 257 A C 1.099 178.484 177.584 -0.332 0.000 1.100 257 A CA -0.278 51.319 52.037 -0.734 0.000 0.803 257 A CB 0.666 19.282 19.000 -0.641 0.000 1.043 257 A HN 0.331 nan 8.150 nan 0.000 0.488 258 Q N 0.991 120.614 119.800 -0.295 0.000 2.212 258 Q HA 0.160 4.515 4.340 0.024 0.000 0.199 258 Q C 0.876 176.801 176.000 -0.125 0.000 0.950 258 Q CA 0.883 56.591 55.803 -0.158 0.000 0.863 258 Q CB 0.255 28.921 28.738 -0.119 0.000 0.944 258 Q HN 0.849 nan 8.270 nan 0.000 0.465 259 G N -0.355 108.359 108.800 -0.143 0.000 2.612 259 G HA2 0.562 4.537 3.960 0.024 0.000 0.298 259 G HA3 0.562 4.537 3.960 0.024 0.000 0.298 259 G C -1.602 173.251 174.900 -0.079 0.000 1.336 259 G CA -0.354 44.693 45.100 -0.089 0.000 0.953 259 G HN -0.050 nan 8.290 nan 0.000 0.482 260 V N 1.233 121.126 119.914 -0.035 0.000 2.668 260 V HA 0.493 4.628 4.120 0.024 0.000 0.304 260 V C -0.633 175.476 176.094 0.025 0.000 1.071 260 V CA -0.656 61.641 62.300 -0.005 0.000 0.894 260 V CB 1.702 33.524 31.823 -0.002 0.000 1.008 260 V HN 0.810 nan 8.190 nan 0.000 0.425 261 L N 5.493 126.738 121.223 0.037 0.000 2.307 261 L HA 0.766 5.120 4.340 0.024 0.000 0.284 261 L C -0.524 176.389 176.870 0.072 0.000 1.023 261 L CA -0.294 54.581 54.840 0.059 0.000 0.810 261 L CB 1.372 43.460 42.059 0.048 0.000 1.231 261 L HN 0.812 nan 8.230 nan 0.000 0.423 262 M N 5.569 125.234 119.600 0.108 0.000 2.311 262 M HA 0.380 4.875 4.480 0.024 0.000 0.325 262 M C -1.535 174.837 176.300 0.119 0.000 1.061 262 M CA -0.525 54.833 55.300 0.096 0.000 0.957 262 M CB 1.447 34.093 32.600 0.077 0.000 1.646 262 M HN 0.634 nan 8.290 nan 0.000 0.434 263 N N 5.965 124.712 118.700 0.078 0.000 2.446 263 N HA 0.408 5.162 4.740 0.024 0.000 0.265 263 N C -1.961 173.583 175.510 0.056 0.000 0.975 263 N CA -0.325 52.767 53.050 0.069 0.000 0.928 263 N CB 1.446 39.962 38.487 0.048 0.000 1.160 263 N HN 0.911 nan 8.380 nan 0.000 0.495 264 I N 2.763 123.371 120.570 0.063 0.000 2.362 264 I HA 0.359 4.544 4.170 0.024 0.000 0.289 264 I C -0.751 175.389 176.117 0.039 0.000 0.994 264 I CA -0.224 61.101 61.300 0.042 0.000 1.158 264 I CB 1.126 39.147 38.000 0.035 0.000 1.315 264 I HN 0.325 nan 8.210 nan 0.000 0.451 265 T N 5.655 120.226 114.554 0.028 0.000 2.829 265 T HA 0.819 5.184 4.350 0.024 0.000 0.280 265 T C -0.102 174.611 174.700 0.021 0.000 0.999 265 T CA -0.573 61.542 62.100 0.025 0.000 0.983 265 T CB 1.658 70.538 68.868 0.020 0.000 0.968 265 T HN 0.866 nan 8.240 nan 0.000 0.446 266 G N 0.627 109.441 108.800 0.022 0.000 2.600 266 G HA2 0.656 4.631 3.960 0.024 0.000 0.293 266 G HA3 0.656 4.631 3.960 0.024 0.000 0.293 266 G C -0.139 174.773 174.900 0.020 0.000 1.408 266 G CA -0.346 44.767 45.100 0.021 0.000 0.782 266 G HN 0.881 nan 8.290 nan 0.000 0.482 267 G N -1.475 107.337 108.800 0.019 0.000 2.570 267 G HA2 0.422 4.397 3.960 0.024 0.000 0.276 267 G HA3 0.422 4.397 3.960 0.024 0.000 0.276 267 G C 1.471 176.383 174.900 0.021 0.000 1.346 267 G CA 1.007 46.118 45.100 0.018 0.000 1.034 267 G HN 1.382 nan 8.290 nan 0.000 0.512 268 T N -1.566 113.000 114.554 0.019 0.000 3.025 268 T HA -0.164 4.201 4.350 0.024 0.000 0.270 268 T C 1.628 176.342 174.700 0.023 0.000 1.126 268 T CA 1.425 63.537 62.100 0.020 0.000 1.105 268 T CB -0.284 68.595 68.868 0.017 0.000 0.884 268 T HN 0.554 nan 8.240 nan 0.000 0.522 269 N N 0.774 119.488 118.700 0.024 0.000 2.398 269 N HA 0.082 4.837 4.740 0.024 0.000 0.188 269 N C 0.258 175.789 175.510 0.035 0.000 1.122 269 N CA -0.290 52.776 53.050 0.027 0.000 0.866 269 N CB -0.577 37.924 38.487 0.024 0.000 0.970 269 N HN 0.439 nan 8.380 nan 0.000 0.462 270 L N 1.774 123.018 121.223 0.035 0.000 2.360 270 L HA 0.312 4.667 4.340 0.024 0.000 0.276 270 L C 0.131 177.031 176.870 0.051 0.000 1.121 270 L CA -0.315 54.550 54.840 0.042 0.000 0.845 270 L CB 0.623 42.704 42.059 0.036 0.000 1.143 270 L HN 0.289 nan 8.230 nan 0.000 0.452 271 S N 4.072 119.812 115.700 0.068 0.000 2.651 271 S HA 0.333 4.817 4.470 0.024 0.000 0.291 271 S C 0.855 175.508 174.600 0.088 0.000 1.141 271 S CA -0.716 57.534 58.200 0.084 0.000 1.027 271 S CB 1.257 64.526 63.200 0.115 0.000 1.043 271 S HN 0.739 nan 8.310 nan 0.000 0.530 272 L N 1.188 122.466 121.223 0.093 0.000 2.081 272 L HA -0.058 4.297 4.340 0.024 0.000 0.212 272 L C 2.097 179.021 176.870 0.091 0.000 1.080 272 L CA 1.992 56.887 54.840 0.093 0.000 0.754 272 L CB -1.343 40.772 42.059 0.093 0.000 0.893 272 L HN 0.915 nan 8.230 nan 0.000 0.433 273 Y N 0.540 120.859 120.300 0.032 0.000 2.128 273 Y HA -0.263 4.295 4.550 0.014 0.000 0.284 273 Y C 2.394 178.301 175.900 0.012 0.000 1.154 273 Y CA 2.240 60.353 58.100 0.021 0.000 1.149 273 Y CB -0.274 38.194 38.460 0.013 0.000 0.976 273 Y HN 0.382 nan 8.280 nan 0.000 0.505 274 E N -0.589 119.563 120.200 -0.079 0.000 2.085 274 E HA -0.202 4.163 4.350 0.024 0.000 0.194 274 E C 2.249 178.752 176.600 -0.161 0.000 0.994 274 E CA 1.701 58.024 56.400 -0.129 0.000 0.801 274 E CB -0.269 29.449 29.700 0.031 0.000 0.743 274 E HN 0.376 nan 8.360 nan 0.000 0.453 275 V N 1.397 121.266 119.914 -0.075 0.000 2.255 275 V HA -0.313 3.822 4.120 0.024 0.000 0.247 275 V C 2.275 178.283 176.094 -0.143 0.000 1.051 275 V CA 2.002 64.284 62.300 -0.030 0.000 1.018 275 V CB -0.573 31.306 31.823 0.093 0.000 0.641 275 V HN 0.277 nan 8.190 nan 0.000 0.445 276 Q N -0.505 119.193 119.800 -0.170 0.000 2.124 276 Q HA -0.244 4.110 4.340 0.024 0.000 0.202 276 Q C 2.358 178.140 176.000 -0.363 0.000 0.977 276 Q CA 1.706 57.353 55.803 -0.260 0.000 0.850 276 Q CB -0.190 28.458 28.738 -0.150 0.000 0.901 276 Q HN 0.723 nan 8.270 nan 0.000 0.429 277 E N 0.540 120.461 120.200 -0.465 0.000 2.051 277 E HA -0.203 4.162 4.350 0.024 0.000 0.192 277 E C 1.939 178.380 176.600 -0.264 0.000 0.991 277 E CA 0.948 57.097 56.400 -0.418 0.000 0.799 277 E CB -0.036 29.325 29.700 -0.565 0.000 0.748 277 E HN 0.339 nan 8.360 nan 0.000 0.449 278 A N 1.340 124.017 122.820 -0.238 0.000 1.877 278 A HA -0.128 4.207 4.320 0.024 0.000 0.216 278 A C 2.417 179.865 177.584 -0.226 0.000 1.186 278 A CA 1.950 53.880 52.037 -0.177 0.000 0.620 278 A CB -0.842 18.082 19.000 -0.126 0.000 0.822 278 A HN 0.411 nan 8.150 nan 0.000 0.443 279 A N 0.001 122.601 122.820 -0.366 0.000 1.908 279 A HA -0.212 4.123 4.320 0.024 0.000 0.218 279 A C 1.770 179.134 177.584 -0.368 0.000 1.181 279 A CA 1.993 53.705 52.037 -0.542 0.000 0.627 279 A CB -0.657 17.545 19.000 -1.329 0.000 0.818 279 A HN 0.474 nan 8.150 nan 0.000 0.445 280 D N 0.025 120.243 120.400 -0.303 0.000 2.123 280 D HA -0.135 4.519 4.640 0.024 0.000 0.196 280 D C 1.827 178.047 176.300 -0.133 0.000 0.992 280 D CA 1.260 55.146 54.000 -0.190 0.000 0.833 280 D CB -0.367 40.340 40.800 -0.154 0.000 0.954 280 D HN 0.539 nan 8.370 nan 0.000 0.455 281 I N 0.341 120.835 120.570 -0.127 0.000 2.179 281 I HA -0.234 3.951 4.170 0.024 0.000 0.242 281 I C 2.420 178.495 176.117 -0.071 0.000 1.088 281 I CA 0.618 61.868 61.300 -0.083 0.000 1.357 281 I CB -0.130 37.826 38.000 -0.074 0.000 1.051 281 I HN -0.106 nan 8.210 nan 0.000 0.409 282 V N 0.955 120.815 119.914 -0.089 0.000 2.295 282 V HA -0.296 3.839 4.120 0.024 0.000 0.246 282 V C 2.716 178.776 176.094 -0.056 0.000 1.049 282 V CA 1.995 64.257 62.300 -0.064 0.000 1.024 282 V CB -1.080 30.701 31.823 -0.069 0.000 0.648 282 V HN 0.500 nan 8.190 nan 0.000 0.447 283 A N -0.736 122.036 122.820 -0.081 0.000 1.908 283 A HA -0.256 4.078 4.320 0.024 0.000 0.218 283 A C 2.541 180.101 177.584 -0.040 0.000 1.181 283 A CA 2.269 54.271 52.037 -0.059 0.000 0.627 283 A CB -0.838 18.116 19.000 -0.077 0.000 0.818 283 A HN 0.470 nan 8.150 nan 0.000 0.445 284 S N -0.786 114.888 115.700 -0.044 0.000 2.399 284 S HA 0.006 4.491 4.470 0.024 0.000 0.231 284 S C 1.865 176.456 174.600 -0.015 0.000 1.022 284 S CA 1.373 59.556 58.200 -0.028 0.000 0.983 284 S CB -0.322 62.859 63.200 -0.031 0.000 0.803 284 S HN 0.798 nan 8.310 nan 0.000 0.480 285 A N 0.074 122.886 122.820 -0.014 0.000 2.195 285 A HA 0.424 4.758 4.320 0.024 0.000 0.210 285 A C 1.170 178.760 177.584 0.010 0.000 1.165 285 A CA -0.048 51.990 52.037 0.001 0.000 0.806 285 A CB -0.011 18.991 19.000 0.004 0.000 0.847 285 A HN 0.428 nan 8.150 nan 0.000 0.482 286 S N 0.225 115.925 115.700 -0.000 0.000 2.707 286 S HA 0.219 4.703 4.470 0.024 0.000 0.276 286 S C -0.205 174.393 174.600 -0.003 0.000 1.179 286 S CA -0.646 57.553 58.200 -0.002 0.000 0.992 286 S CB 0.685 63.876 63.200 -0.014 0.000 1.030 286 S HN 0.534 nan 8.310 nan 0.000 0.554 287 D N 0.588 120.983 120.400 -0.009 0.000 2.443 287 D HA -0.031 4.624 4.640 0.024 0.000 0.239 287 D C 1.020 177.313 176.300 -0.011 0.000 1.136 287 D CA 0.174 54.168 54.000 -0.009 0.000 0.879 287 D CB 0.666 41.456 40.800 -0.018 0.000 1.195 287 D HN 0.602 nan 8.370 nan 0.000 0.443 288 Q N 2.217 122.013 119.800 -0.007 0.000 2.197 288 Q HA -0.185 4.170 4.340 0.024 0.000 0.207 288 Q C 0.321 176.316 176.000 -0.009 0.000 0.984 288 Q CA 1.508 57.307 55.803 -0.007 0.000 0.869 288 Q CB 0.268 29.003 28.738 -0.005 0.000 0.906 288 Q HN 0.465 nan 8.270 nan 0.000 0.426 289 D N -0.074 120.319 120.400 -0.012 0.000 2.368 289 D HA 0.055 4.710 4.640 0.024 0.000 0.218 289 D C -0.208 176.079 176.300 -0.021 0.000 1.112 289 D CA -0.046 53.945 54.000 -0.014 0.000 0.834 289 D CB 0.417 41.209 40.800 -0.014 0.000 0.953 289 D HN 0.083 nan 8.370 nan 0.000 0.505 290 V N 1.584 121.484 119.914 -0.024 0.000 2.901 290 V HA -0.064 4.070 4.120 0.024 0.000 0.307 290 V C 0.338 176.418 176.094 -0.023 0.000 1.084 290 V CA -0.015 62.265 62.300 -0.033 0.000 1.184 290 V CB 0.986 32.788 31.823 -0.034 0.000 0.941 290 V HN 0.049 nan 8.190 nan 0.000 0.493 291 N N 6.195 124.878 118.700 -0.029 0.000 2.462 291 N HA 0.326 5.081 4.740 0.024 0.000 0.242 291 N C -0.728 174.777 175.510 -0.008 0.000 1.010 291 N CA -0.138 52.901 53.050 -0.018 0.000 0.939 291 N CB 0.728 39.197 38.487 -0.029 0.000 1.127 291 N HN 0.797 nan 8.380 nan 0.000 0.509 292 M N 5.348 124.959 119.600 0.018 0.000 2.383 292 M HA 0.528 5.023 4.480 0.024 0.000 0.325 292 M C -1.004 175.351 176.300 0.093 0.000 1.092 292 M CA -0.811 54.519 55.300 0.050 0.000 0.961 292 M CB 1.332 33.966 32.600 0.057 0.000 1.672 292 M HN 0.495 nan 8.290 nan 0.000 0.438 293 I N 1.390 122.023 120.570 0.105 0.000 2.828 293 I HA 0.867 5.052 4.170 0.024 0.000 0.302 293 I C -1.706 174.534 176.117 0.206 0.000 1.101 293 I CA -0.867 60.492 61.300 0.099 0.000 1.031 293 I CB 2.300 40.300 38.000 -0.001 0.000 1.231 293 I HN 0.853 nan 8.210 nan 0.000 0.427 294 F N 1.439 121.382 119.950 -0.012 0.000 2.654 294 F HA 0.984 5.521 4.527 0.016 0.000 0.308 294 F C -0.461 175.336 175.800 -0.005 0.000 1.108 294 F CA -0.509 57.485 58.000 -0.009 0.000 0.957 294 F CB 1.451 40.441 39.000 -0.015 0.000 1.309 294 F HN 0.819 nan 8.300 nan 0.000 0.446 295 G N -0.014 108.833 108.800 0.078 0.000 2.687 295 G HA2 0.598 4.573 3.960 0.024 0.000 0.291 295 G HA3 0.598 4.573 3.960 0.024 0.000 0.291 295 G C -2.122 172.833 174.900 0.091 0.000 1.420 295 G CA -0.852 44.249 45.100 0.001 0.000 0.796 295 G HN 0.959 nan 8.290 nan 0.000 0.485 296 S N -1.445 114.287 115.700 0.053 0.000 2.540 296 S HA 0.760 5.244 4.470 0.024 0.000 0.275 296 S C -0.743 173.878 174.600 0.035 0.000 1.123 296 S CA -0.060 58.175 58.200 0.058 0.000 0.907 296 S CB 1.466 64.709 63.200 0.073 0.000 1.081 296 S HN 1.915 nan 8.310 nan 0.000 0.476 297 V N 1.975 121.908 119.914 0.032 0.000 3.040 297 V HA 0.744 4.879 4.120 0.024 0.000 0.312 297 V C -1.300 174.808 176.094 0.024 0.000 1.115 297 V CA -0.997 61.318 62.300 0.025 0.000 0.998 297 V CB 1.796 33.632 31.823 0.021 0.000 1.042 297 V HN 0.776 nan 8.190 nan 0.000 0.433 298 I N 3.518 124.101 120.570 0.021 0.000 2.359 298 I HA 0.512 4.697 4.170 0.024 0.000 0.294 298 I C -0.360 175.768 176.117 0.017 0.000 0.987 298 I CA -0.023 61.289 61.300 0.020 0.000 1.225 298 I CB 1.321 39.332 38.000 0.019 0.000 1.366 298 I HN 0.901 nan 8.210 nan 0.000 0.466 299 N N 5.056 123.766 118.700 0.017 0.000 2.483 299 N HA 0.198 4.952 4.740 0.024 0.000 0.267 299 N C 0.405 175.923 175.510 0.014 0.000 0.998 299 N CA -0.318 52.741 53.050 0.015 0.000 0.918 299 N CB 1.349 39.845 38.487 0.014 0.000 1.215 299 N HN 0.345 nan 8.380 nan 0.000 0.500 300 E N 2.166 122.374 120.200 0.013 0.000 2.409 300 E HA -0.023 4.341 4.350 0.024 0.000 0.198 300 E C 0.546 177.152 176.600 0.011 0.000 1.024 300 E CA 0.870 57.278 56.400 0.012 0.000 0.861 300 E CB -0.202 29.505 29.700 0.011 0.000 0.788 300 E HN 0.656 nan 8.360 nan 0.000 0.521 301 N N -0.060 118.646 118.700 0.010 0.000 2.463 301 N HA 0.057 4.812 4.740 0.024 0.000 0.181 301 N C -0.307 175.209 175.510 0.010 0.000 1.078 301 N CA -0.013 53.042 53.050 0.009 0.000 0.902 301 N CB 0.157 38.649 38.487 0.008 0.000 0.970 301 N HN 0.096 nan 8.380 nan 0.000 0.451 302 L N 1.118 122.348 121.223 0.011 0.000 2.349 302 L HA 0.191 4.546 4.340 0.024 0.000 0.275 302 L C 0.903 177.780 176.870 0.012 0.000 1.115 302 L CA -0.433 54.414 54.840 0.011 0.000 0.820 302 L CB 1.238 43.304 42.059 0.013 0.000 1.135 302 L HN 0.105 nan 8.230 nan 0.000 0.445 303 K N 0.805 121.212 120.400 0.012 0.000 2.467 303 K HA 0.110 4.445 4.320 0.024 0.000 0.231 303 K C 0.683 177.291 176.600 0.014 0.000 1.065 303 K CA -0.047 56.247 56.287 0.012 0.000 1.004 303 K CB -0.200 32.306 32.500 0.010 0.000 1.309 303 K HN 0.365 nan 8.250 nan 0.000 0.462 304 D N 0.256 120.664 120.400 0.013 0.000 2.398 304 D HA 0.043 4.697 4.640 0.024 0.000 0.210 304 D C -0.638 175.671 176.300 0.014 0.000 1.094 304 D CA -0.163 53.846 54.000 0.014 0.000 0.839 304 D CB 0.412 41.220 40.800 0.014 0.000 0.963 304 D HN 0.364 nan 8.370 nan 0.000 0.506 305 E N 0.757 120.964 120.200 0.013 0.000 2.338 305 E HA 0.288 4.653 4.350 0.024 0.000 0.272 305 E C -0.210 176.398 176.600 0.013 0.000 1.029 305 E CA -0.424 55.983 56.400 0.012 0.000 0.872 305 E CB 0.663 30.370 29.700 0.010 0.000 1.015 305 E HN 0.323 nan 8.360 nan 0.000 0.417 306 I N 0.420 120.997 120.570 0.013 0.000 2.846 306 I HA 0.604 4.788 4.170 0.024 0.000 0.307 306 I C -1.187 174.937 176.117 0.010 0.000 1.053 306 I CA -1.161 60.146 61.300 0.013 0.000 1.050 306 I CB 2.114 40.123 38.000 0.014 0.000 1.239 306 I HN 0.149 nan 8.210 nan 0.000 0.439 307 V N 4.687 124.608 119.914 0.011 0.000 2.483 307 V HA 0.453 4.588 4.120 0.024 0.000 0.297 307 V C -0.288 175.813 176.094 0.011 0.000 1.027 307 V CA -0.634 61.672 62.300 0.010 0.000 0.855 307 V CB 1.726 33.555 31.823 0.010 0.000 0.995 307 V HN 0.590 nan 8.190 nan 0.000 0.424 308 V N 3.814 123.733 119.914 0.008 0.000 2.417 308 V HA 0.544 4.678 4.120 0.024 0.000 0.291 308 V C 0.165 176.266 176.094 0.011 0.000 1.024 308 V CA -0.172 62.134 62.300 0.009 0.000 0.861 308 V CB 2.076 33.898 31.823 -0.001 0.000 0.985 308 V HN 0.956 nan 8.190 nan 0.000 0.436 309 T N 4.563 119.128 114.554 0.018 0.000 2.792 309 T HA 0.584 4.948 4.350 0.024 0.000 0.280 309 T C -0.444 174.273 174.700 0.028 0.000 0.990 309 T CA -0.391 61.721 62.100 0.020 0.000 0.960 309 T CB 1.647 70.527 68.868 0.020 0.000 0.939 309 T HN 0.311 nan 8.240 nan 0.000 0.439 310 V N 4.977 124.907 119.914 0.028 0.000 2.459 310 V HA 0.503 4.638 4.120 0.024 0.000 0.295 310 V C -0.503 175.620 176.094 0.047 0.000 1.029 310 V CA -0.907 61.415 62.300 0.037 0.000 0.874 310 V CB 1.567 33.409 31.823 0.032 0.000 0.985 310 V HN 0.730 nan 8.190 nan 0.000 0.438 311 I N 4.194 124.798 120.570 0.056 0.000 2.389 311 I HA 0.694 4.879 4.170 0.024 0.000 0.288 311 I C 0.225 176.384 176.117 0.070 0.000 0.999 311 I CA -0.458 60.883 61.300 0.068 0.000 1.129 311 I CB 1.493 39.533 38.000 0.066 0.000 1.288 311 I HN 0.682 nan 8.210 nan 0.000 0.444 312 A N 5.110 127.999 122.820 0.116 0.000 2.319 312 A HA 0.795 5.130 4.320 0.024 0.000 0.310 312 A C 0.060 177.696 177.584 0.087 0.000 1.152 312 A CA -0.436 51.658 52.037 0.095 0.000 0.783 312 A CB 1.173 20.300 19.000 0.211 0.000 1.184 312 A HN 0.757 nan 8.150 nan 0.000 0.474 313 T N -1.228 113.267 114.554 -0.100 0.000 2.942 313 T HA 0.694 5.058 4.350 0.024 0.000 0.289 313 T C 0.789 175.350 174.700 -0.231 0.000 1.044 313 T CA 0.077 62.133 62.100 -0.073 0.000 1.023 313 T CB 1.472 70.316 68.868 -0.040 0.000 1.123 313 T HN 2.408 nan 8.240 nan 0.000 0.512 314 G N 0.428 109.164 108.800 -0.107 0.000 2.147 314 G HA2 -0.189 3.786 3.960 0.024 0.000 0.244 314 G HA3 -0.189 3.786 3.960 0.024 0.000 0.244 314 G C -0.223 174.603 174.900 -0.123 0.000 1.005 314 G CA -0.382 44.651 45.100 -0.112 0.000 0.713 314 G HN 0.723 nan 8.290 nan 0.000 0.515 315 F N 0.588 120.563 119.950 0.042 0.000 2.471 315 F HA 0.445 4.986 4.527 0.024 0.000 0.365 315 F C 1.404 177.293 175.800 0.148 0.000 1.095 315 F CA -0.430 57.631 58.000 0.101 0.000 1.174 315 F CB 0.671 39.654 39.000 -0.030 0.000 1.105 315 F HN -0.006 nan 8.300 nan 0.000 0.535 316 L N 4.991 126.428 121.223 0.357 0.000 2.369 316 L HA 0.129 4.483 4.340 0.024 0.000 0.279 316 L C 1.380 178.441 176.870 0.319 0.000 1.108 316 L CA -0.102 54.883 54.840 0.242 0.000 0.852 316 L CB 0.598 42.740 42.059 0.139 0.000 1.169 316 L HN 0.711 nan 8.230 nan 0.000 0.452 317 E N 2.451 122.801 120.200 0.249 0.000 2.118 317 E HA -0.232 4.132 4.350 0.024 0.000 0.195 317 E C 1.670 178.429 176.600 0.266 0.000 0.992 317 E CA 1.440 57.998 56.400 0.264 0.000 0.804 317 E CB -0.029 29.772 29.700 0.169 0.000 0.741 317 E HN 0.789 nan 8.360 nan 0.000 0.458 318 N N 1.457 120.268 118.700 0.184 0.000 2.223 318 N HA -0.192 4.562 4.740 0.024 0.000 0.185 318 N C 2.033 177.593 175.510 0.082 0.000 1.016 318 N CA 0.803 53.939 53.050 0.143 0.000 0.863 318 N CB -0.239 38.282 38.487 0.057 0.000 0.983 318 N HN 0.126 nan 8.380 nan 0.000 0.429 319 L N 0.321 121.538 121.223 -0.011 0.000 2.191 319 L HA -0.069 4.286 4.340 0.024 0.000 0.212 319 L C 0.814 177.418 176.870 -0.442 0.000 1.103 319 L CA 1.385 56.057 54.840 -0.280 0.000 0.769 319 L CB -0.578 41.204 42.059 -0.463 0.000 0.908 319 L HN 0.138 nan 8.230 nan 0.000 0.438 320 Y N -2.533 117.831 120.300 0.106 0.000 2.584 320 Y HA 0.198 4.763 4.550 0.025 0.000 0.254 320 Y C 0.407 176.358 175.900 0.086 0.000 1.177 320 Y CA -1.115 57.026 58.100 0.068 0.000 1.216 320 Y CB -0.488 37.978 38.460 0.009 0.000 1.172 320 Y HN -0.043 nan 8.280 nan 0.000 0.529 321 F N 4.114 124.103 119.950 0.064 0.000 2.578 321 F HA 0.025 4.566 4.527 0.024 0.000 0.381 321 F C 1.360 177.177 175.800 0.028 0.000 1.069 321 F CA -0.851 57.174 58.000 0.043 0.000 1.231 321 F CB 0.539 39.551 39.000 0.020 0.000 1.086 321 F HN 0.272 nan 8.300 nan 0.000 0.564 322 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 322 Q HA 0.000 4.355 4.340 0.024 0.000 0.214 322 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 322 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 322 Q HN 0.000 nan 8.270 nan 0.000 0.481