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 1a0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEFFPEIPKV QFEGKESTNP LAFKFYDPEE IIDGKPLKDH LKFSVAFWHT DATA SEQUENCE FVNEGRDPFG DPTADRPWNR YTDPMDKAFA RVDALFEFCE KLNIEYFCFH DATA SEQUENCE DRDIAPEGKT LRETNKILDK VVERIKERMK DSNVKLLWGT ANLFSHPRYM DATA SEQUENCE HGAATTCSAD VFAYAAAQVK KALEITKELG GEGYVFWGGR EGYETLLNTD DATA SEQUENCE LGFELENLAR FLRMAVDYAK RIGFTGQFLI EPKPKEPTKH QYDFDVATAY DATA SEQUENCE AFLKSHGLDE YFKFNIEANH ATLAGHTFQH ELRMARILGK LGSIDANQGD DATA SEQUENCE LLLGWDTDQF PTNVYDTTLA MYEVIKAGGF TKGGLNFDAK VRRASYKVED DATA SEQUENCE LFIGHIAGMD TFALGFKVAY KLVKDGVLDK FIEEKYRSFR EGIGRDIVEG DATA SEQUENCE KVDFEKLEEY IIDKETIELP SGKQEYLESL INSYIVKTIL ELR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 E N -0.177 119.996 120.200 -0.045 0.000 2.028 2 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 2 E C 1.110 177.562 176.600 -0.247 0.000 0.988 2 E CA 1.467 57.756 56.400 -0.185 0.000 0.799 2 E CB -0.169 29.336 29.700 -0.325 0.000 0.755 2 E HN 0.667 nan 8.360 nan 0.000 0.447 3 F N 0.044 119.895 119.950 -0.166 0.000 2.118 3 F HA -0.044 4.481 4.527 -0.002 0.000 0.293 3 F C 1.220 176.739 175.800 -0.468 0.000 1.102 3 F CA 0.804 58.560 58.000 -0.406 0.000 1.247 3 F CB -0.063 38.495 39.000 -0.737 0.000 1.017 3 F HN -0.108 nan 8.300 nan 0.000 0.475 4 F N 0.919 121.081 119.950 0.354 0.000 2.438 4 F HA 0.359 4.885 4.527 -0.002 0.000 0.315 4 F C -1.676 174.165 175.800 0.068 0.000 1.258 4 F CA -3.157 54.968 58.000 0.209 0.000 1.180 4 F CB -0.561 38.595 39.000 0.260 0.000 1.412 4 F HN -0.178 nan 8.300 nan 0.000 0.544 5 P HA -0.231 nan 4.420 nan 0.000 0.218 5 P C 1.148 178.463 177.300 0.025 0.000 1.148 5 P CA 1.663 64.795 63.100 0.054 0.000 0.822 5 P CB 0.277 31.988 31.700 0.018 0.000 0.784 6 E N -0.210 120.007 120.200 0.028 0.000 2.482 6 E HA -0.042 4.307 4.350 -0.002 0.000 0.196 6 E C 0.389 176.933 176.600 -0.092 0.000 1.047 6 E CA 0.254 56.639 56.400 -0.025 0.000 0.869 6 E CB -0.502 29.188 29.700 -0.016 0.000 0.836 6 E HN 0.265 nan 8.360 nan 0.000 0.520 7 I N 3.929 124.422 120.570 -0.129 0.000 2.339 7 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 7 I C -2.196 173.772 176.117 -0.248 0.000 0.994 7 I CA -2.745 58.360 61.300 -0.325 0.000 1.191 7 I CB 1.856 39.384 38.000 -0.787 0.000 1.343 7 I HN -0.105 nan 8.210 nan 0.000 0.458 8 P HA 0.212 nan 4.420 nan 0.000 0.280 8 P C -0.978 176.223 177.300 -0.165 0.000 1.272 8 P CA -0.944 62.067 63.100 -0.148 0.000 0.819 8 P CB 0.956 32.582 31.700 -0.123 0.000 1.122 9 K N 0.742 121.091 120.400 -0.085 0.000 2.451 9 K HA 0.167 4.486 4.320 -0.002 0.000 0.280 9 K C -0.536 176.019 176.600 -0.075 0.000 1.020 9 K CA -0.251 56.004 56.287 -0.053 0.000 1.008 9 K CB 0.022 32.524 32.500 0.005 0.000 0.917 9 K HN 0.132 nan 8.250 nan 0.000 0.478 10 V N 5.233 125.096 119.914 -0.084 0.000 2.583 10 V HA 0.108 4.226 4.120 -0.002 0.000 0.287 10 V C 0.039 176.161 176.094 0.045 0.000 1.051 10 V CA -0.172 62.044 62.300 -0.140 0.000 1.010 10 V CB 1.145 32.735 31.823 -0.389 0.000 0.988 10 V HN 0.851 nan 8.190 nan 0.000 0.478 11 Q N 2.526 122.349 119.800 0.038 0.000 2.458 11 Q HA 0.511 4.850 4.340 -0.002 0.000 0.282 11 Q C -1.028 175.142 176.000 0.283 0.000 1.106 11 Q CA -0.897 55.020 55.803 0.189 0.000 0.814 11 Q CB 2.628 31.421 28.738 0.092 0.000 1.425 11 Q HN 0.632 nan 8.270 nan 0.000 0.437 12 F N 1.341 121.405 119.950 0.190 0.000 2.495 12 F HA 0.074 4.599 4.527 -0.002 0.000 0.365 12 F C 0.553 176.391 175.800 0.064 0.000 1.090 12 F CA 0.702 58.797 58.000 0.158 0.000 1.235 12 F CB 0.573 39.613 39.000 0.066 0.000 1.119 12 F HN 0.596 nan 8.300 nan 0.000 0.562 13 E N 3.453 123.252 120.200 -0.669 0.000 2.641 13 E HA 0.280 4.629 4.350 -0.002 0.000 0.224 13 E C 0.433 176.614 176.600 -0.697 0.000 0.951 13 E CA 0.179 56.270 56.400 -0.515 0.000 1.102 13 E CB 0.505 30.034 29.700 -0.286 0.000 1.091 13 E HN 0.979 nan 8.360 nan 0.000 0.507 14 G N 2.667 110.654 108.800 -1.355 0.000 2.758 14 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.686 14 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.686 14 G C 0.451 175.161 174.900 -0.317 0.000 1.389 14 G CA -0.048 44.604 45.100 -0.747 0.000 0.845 14 G HN 0.199 nan 8.290 nan 0.000 0.572 15 K N -0.221 120.155 120.400 -0.039 0.000 2.173 15 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 15 K C 1.539 178.146 176.600 0.011 0.000 1.046 15 K CA 2.277 58.614 56.287 0.082 0.000 0.929 15 K CB -0.005 32.641 32.500 0.242 0.000 0.720 15 K HN 0.608 nan 8.250 nan 0.000 0.453 16 E N 1.273 121.456 120.200 -0.028 0.000 2.474 16 E HA 0.066 4.415 4.350 -0.002 0.000 0.195 16 E C -0.186 176.369 176.600 -0.074 0.000 1.039 16 E CA -0.385 55.997 56.400 -0.029 0.000 0.881 16 E CB 0.634 30.327 29.700 -0.012 0.000 0.970 16 E HN 0.242 nan 8.360 nan 0.000 0.486 17 S N 0.133 115.752 115.700 -0.135 0.000 2.563 17 S HA -0.036 4.432 4.470 -0.002 0.000 0.284 17 S C 1.143 175.669 174.600 -0.123 0.000 1.331 17 S CA 0.544 58.653 58.200 -0.152 0.000 1.047 17 S CB 1.024 64.090 63.200 -0.223 0.000 0.859 17 S HN 0.249 nan 8.310 nan 0.000 0.514 18 T N 2.654 117.145 114.554 -0.106 0.000 2.969 18 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 18 T C 0.612 175.255 174.700 -0.093 0.000 1.021 18 T CA -0.131 61.918 62.100 -0.084 0.000 1.003 18 T CB -0.434 68.397 68.868 -0.062 0.000 1.040 18 T HN 0.727 nan 8.240 nan 0.000 0.492 19 N N 2.768 121.402 118.700 -0.111 0.000 2.431 19 N HA 0.073 4.812 4.740 -0.002 0.000 0.265 19 N C -1.536 173.890 175.510 -0.139 0.000 1.184 19 N CA -1.286 51.694 53.050 -0.118 0.000 0.943 19 N CB 1.571 39.984 38.487 -0.123 0.000 1.080 19 N HN 0.210 nan 8.380 nan 0.000 0.477 20 P HA -0.104 nan 4.420 nan 0.000 0.228 20 P C 0.627 177.820 177.300 -0.177 0.000 1.151 20 P CA 0.950 63.969 63.100 -0.135 0.000 0.770 20 P CB 0.257 31.893 31.700 -0.106 0.000 0.786 21 L N -1.016 120.089 121.223 -0.196 0.000 2.912 21 L HA 0.433 4.772 4.340 -0.002 0.000 0.240 21 L C 0.666 177.348 176.870 -0.313 0.000 1.262 21 L CA -0.495 54.193 54.840 -0.254 0.000 1.058 21 L CB 0.002 41.918 42.059 -0.239 0.000 1.383 21 L HN -0.115 nan 8.230 nan 0.000 0.512 22 A N -0.710 121.924 122.820 -0.310 0.000 2.414 22 A HA 0.728 5.047 4.320 -0.002 0.000 0.306 22 A C -0.985 176.416 177.584 -0.305 0.000 1.054 22 A CA -0.431 51.418 52.037 -0.312 0.000 0.724 22 A CB 0.841 19.709 19.000 -0.219 0.000 1.267 22 A HN 0.039 nan 8.150 nan 0.000 0.418 23 F N 1.223 121.135 119.950 -0.063 0.000 2.456 23 F HA 0.346 4.872 4.527 -0.002 0.000 0.358 23 F C 1.195 176.885 175.800 -0.184 0.000 1.095 23 F CA 0.192 58.194 58.000 0.003 0.000 1.216 23 F CB 1.304 40.452 39.000 0.246 0.000 1.125 23 F HN 0.637 nan 8.300 nan 0.000 0.549 24 K N 1.695 122.010 120.400 -0.142 0.000 2.308 24 K HA 0.173 4.491 4.320 -0.002 0.000 0.197 24 K C 0.754 177.166 176.600 -0.314 0.000 1.049 24 K CA 0.805 56.780 56.287 -0.520 0.000 0.991 24 K CB 0.055 31.990 32.500 -0.941 0.000 0.836 24 K HN 0.472 nan 8.250 nan 0.000 0.500 25 F N -2.370 117.854 119.950 0.457 0.000 2.747 25 F HA 0.238 4.764 4.527 -0.002 0.000 0.305 25 F C 0.088 176.185 175.800 0.494 0.000 1.065 25 F CA -0.998 57.283 58.000 0.469 0.000 1.230 25 F CB -0.181 39.010 39.000 0.318 0.000 1.027 25 F HN -0.197 nan 8.300 nan 0.000 0.607 26 Y N 3.076 123.635 120.300 0.431 0.000 2.504 26 Y HA 0.383 4.932 4.550 -0.002 0.000 0.351 26 Y C -0.455 175.407 175.900 -0.062 0.000 0.988 26 Y CA -1.665 56.505 58.100 0.115 0.000 1.239 26 Y CB -0.107 38.290 38.460 -0.105 0.000 1.128 26 Y HN -0.067 nan 8.280 nan 0.000 0.525 27 D N 8.872 128.911 120.400 -0.601 0.000 2.454 27 D HA 0.302 4.941 4.640 -0.002 0.000 0.225 27 D C -2.086 173.704 176.300 -0.850 0.000 1.081 27 D CA -2.594 50.884 54.000 -0.871 0.000 0.864 27 D CB 1.817 41.939 40.800 -1.130 0.000 1.040 27 D HN 0.291 nan 8.370 nan 0.000 0.517 28 P HA -0.158 nan 4.420 nan 0.000 0.216 28 P C 0.890 177.994 177.300 -0.327 0.000 1.154 28 P CA 1.054 63.709 63.100 -0.741 0.000 0.865 28 P CB 0.518 31.947 31.700 -0.453 0.000 0.789 29 E N -0.547 119.488 120.200 -0.274 0.000 2.230 29 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 29 E C 0.596 177.111 176.600 -0.141 0.000 0.987 29 E CA 0.123 56.428 56.400 -0.159 0.000 0.841 29 E CB -0.665 28.965 29.700 -0.115 0.000 0.783 29 E HN 0.319 nan 8.360 nan 0.000 0.481 30 E N 1.279 121.362 120.200 -0.195 0.000 2.729 30 E HA -0.117 4.232 4.350 -0.002 0.000 0.246 30 E C -0.162 176.397 176.600 -0.069 0.000 0.984 30 E CA -0.084 56.230 56.400 -0.143 0.000 0.951 30 E CB 0.038 29.622 29.700 -0.193 0.000 0.914 30 E HN 0.267 nan 8.360 nan 0.000 0.509 31 I N 5.444 125.993 120.570 -0.036 0.000 2.395 31 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 31 I C -0.864 175.270 176.117 0.028 0.000 1.023 31 I CA -0.554 60.750 61.300 0.007 0.000 1.350 31 I CB 0.488 38.491 38.000 0.005 0.000 1.409 31 I HN 0.512 nan 8.210 nan 0.000 0.507 32 I N 6.783 127.411 120.570 0.096 0.000 2.447 32 I HA 0.282 4.451 4.170 -0.002 0.000 0.287 32 I C -0.639 175.582 176.117 0.173 0.000 1.023 32 I CA -0.548 60.778 61.300 0.043 0.000 1.083 32 I CB 1.474 39.376 38.000 -0.163 0.000 1.245 32 I HN 0.650 nan 8.210 nan 0.000 0.434 33 D N 5.006 125.474 120.400 0.114 0.000 2.837 33 D HA -0.185 4.453 4.640 -0.002 0.000 0.230 33 D C 1.049 177.418 176.300 0.115 0.000 1.152 33 D CA 1.687 55.773 54.000 0.144 0.000 0.736 33 D CB -1.071 39.853 40.800 0.206 0.000 1.084 33 D HN 1.164 nan 8.370 nan 0.000 0.429 34 G N -0.686 108.162 108.800 0.080 0.000 2.143 34 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.249 34 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.249 34 G C 0.187 175.097 174.900 0.017 0.000 0.981 34 G CA 0.676 45.802 45.100 0.044 0.000 0.665 34 G HN 0.479 nan 8.290 nan 0.000 0.528 35 K N 0.689 121.101 120.400 0.020 0.000 2.427 35 K HA 0.491 4.810 4.320 -0.002 0.000 0.252 35 K C -2.681 173.886 176.600 -0.055 0.000 0.931 35 K CA -2.172 54.059 56.287 -0.094 0.000 0.793 35 K CB 3.106 35.384 32.500 -0.370 0.000 1.211 35 K HN -0.039 nan 8.250 nan 0.000 0.426 36 P HA -0.014 nan 4.420 nan 0.000 0.272 36 P C 0.581 177.865 177.300 -0.027 0.000 1.230 36 P CA -0.477 62.595 63.100 -0.046 0.000 0.788 36 P CB 0.641 32.308 31.700 -0.055 0.000 0.949 37 L N 2.703 123.929 121.223 0.005 0.000 2.127 37 L HA -0.205 4.133 4.340 -0.002 0.000 0.211 37 L C 2.277 179.162 176.870 0.025 0.000 1.089 37 L CA 1.993 56.862 54.840 0.049 0.000 0.757 37 L CB -1.236 40.813 42.059 -0.016 0.000 0.899 37 L HN 0.410 nan 8.230 nan 0.000 0.434 38 K N -2.111 118.307 120.400 0.030 0.000 2.280 38 K HA -0.146 4.173 4.320 -0.002 0.000 0.202 38 K C 1.060 177.657 176.600 -0.005 0.000 1.047 38 K CA 1.621 57.963 56.287 0.091 0.000 0.942 38 K CB -0.355 32.214 32.500 0.115 0.000 0.739 38 K HN 0.232 nan 8.250 nan 0.000 0.457 39 D N 0.263 120.612 120.400 -0.085 0.000 2.348 39 D HA -0.009 4.630 4.640 -0.002 0.000 0.211 39 D C 1.515 177.692 176.300 -0.206 0.000 0.998 39 D CA 0.487 54.412 54.000 -0.125 0.000 0.873 39 D CB 0.107 40.811 40.800 -0.160 0.000 0.925 39 D HN 0.351 nan 8.370 nan 0.000 0.524 40 H N -0.124 118.861 119.070 -0.142 0.000 2.355 40 H HA 0.151 4.706 4.556 -0.002 0.000 0.303 40 H C 2.124 177.359 175.328 -0.155 0.000 1.061 40 H CA 0.610 56.539 56.048 -0.199 0.000 1.368 40 H CB 0.323 29.755 29.762 -0.550 0.000 1.412 40 H HN 0.139 nan 8.280 nan 0.000 0.523 41 L N 0.499 121.586 121.223 -0.226 0.000 2.162 41 L HA -0.025 4.314 4.340 -0.002 0.000 0.205 41 L C 0.771 177.349 176.870 -0.486 0.000 1.086 41 L CA 0.373 54.939 54.840 -0.457 0.000 0.778 41 L CB -0.200 41.206 42.059 -1.089 0.000 0.928 41 L HN 0.085 nan 8.230 nan 0.000 0.446 42 K N 0.491 120.692 120.400 -0.331 0.000 3.156 42 K HA -0.211 4.108 4.320 -0.002 0.000 0.266 42 K C -0.568 175.901 176.600 -0.219 0.000 0.966 42 K CA 0.087 56.221 56.287 -0.254 0.000 0.719 42 K CB -1.857 30.363 32.500 -0.467 0.000 1.333 42 K HN 0.003 nan 8.250 nan 0.000 0.468 43 F N 0.858 120.790 119.950 -0.031 0.000 2.628 43 F HA 0.037 4.563 4.527 -0.002 0.000 0.362 43 F C 1.322 177.197 175.800 0.125 0.000 1.148 43 F CA 0.339 58.350 58.000 0.017 0.000 1.352 43 F CB 0.841 39.929 39.000 0.147 0.000 1.081 43 F HN 0.152 nan 8.300 nan 0.000 0.605 44 S N 1.946 117.844 115.700 0.330 0.000 2.546 44 S HA 0.753 5.222 4.470 -0.002 0.000 0.274 44 S C -1.199 173.557 174.600 0.260 0.000 1.121 44 S CA -0.820 57.525 58.200 0.241 0.000 0.887 44 S CB 1.225 64.434 63.200 0.014 0.000 1.094 44 S HN 0.654 nan 8.310 nan 0.000 0.474 45 V N 1.761 121.809 119.914 0.223 0.000 2.617 45 V HA 0.954 5.073 4.120 -0.002 0.000 0.298 45 V C 0.360 176.404 176.094 -0.082 0.000 1.048 45 V CA -0.626 61.772 62.300 0.162 0.000 0.964 45 V CB 0.798 32.714 31.823 0.155 0.000 1.004 45 V HN 1.182 nan 8.190 nan 0.000 0.466 46 A N 3.217 125.842 122.820 -0.324 0.000 2.252 46 A HA 0.587 4.906 4.320 -0.002 0.000 0.309 46 A C 0.365 177.539 177.584 -0.683 0.000 1.285 46 A CA -0.511 50.941 52.037 -0.975 0.000 0.900 46 A CB 0.047 18.158 19.000 -1.482 0.000 1.157 46 A HN 1.003 nan 8.150 nan 0.000 0.536 47 F N 2.471 122.189 119.950 -0.387 0.000 2.126 47 F HA -0.197 4.328 4.527 -0.002 0.000 0.299 47 F C 1.799 177.645 175.800 0.076 0.000 1.096 47 F CA 2.736 60.790 58.000 0.089 0.000 1.255 47 F CB -0.243 38.959 39.000 0.338 0.000 0.997 47 F HN 0.887 nan 8.300 nan 0.000 0.479 48 W N -0.430 121.055 121.300 0.309 0.000 2.333 48 W HA -0.224 4.435 4.660 -0.002 0.000 0.316 48 W C 2.364 178.878 176.519 -0.009 0.000 1.215 48 W CA 1.773 59.223 57.345 0.174 0.000 1.278 48 W CB -1.535 28.023 29.460 0.165 0.000 1.154 48 W HN -0.062 nan 8.180 nan 0.000 0.486 49 H N 0.254 119.213 119.070 -0.186 0.000 2.395 49 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 49 H C 2.103 177.282 175.328 -0.247 0.000 1.070 49 H CA 2.236 58.197 56.048 -0.145 0.000 1.356 49 H CB -0.761 28.852 29.762 -0.248 0.000 1.401 49 H HN 0.211 nan 8.280 nan 0.000 0.524 50 T N 0.259 114.582 114.554 -0.385 0.000 2.894 50 T HA -0.024 4.325 4.350 -0.002 0.000 0.258 50 T C 1.629 175.762 174.700 -0.945 0.000 1.043 50 T CA 0.890 62.518 62.100 -0.787 0.000 1.141 50 T CB -0.124 67.911 68.868 -1.388 0.000 0.873 50 T HN 0.119 nan 8.240 nan 0.000 0.449 51 F N 0.238 119.895 119.950 -0.489 0.000 2.500 51 F HA 0.285 4.811 4.527 -0.002 0.000 0.285 51 F C 2.218 177.849 175.800 -0.281 0.000 1.088 51 F CA -0.207 57.416 58.000 -0.627 0.000 1.432 51 F CB -0.491 37.658 39.000 -1.418 0.000 1.131 51 F HN -0.077 nan 8.300 nan 0.000 0.582 52 V N -0.591 119.321 119.914 -0.002 0.000 2.426 52 V HA -0.085 4.034 4.120 -0.002 0.000 0.242 52 V C 1.057 177.268 176.094 0.194 0.000 1.036 52 V CA 0.532 62.932 62.300 0.166 0.000 1.044 52 V CB -0.633 31.350 31.823 0.268 0.000 0.688 52 V HN 0.296 nan 8.190 nan 0.000 0.462 53 N N 1.608 120.408 118.700 0.166 0.000 2.458 53 N HA -0.053 4.686 4.740 -0.002 0.000 0.258 53 N C 0.059 175.669 175.510 0.166 0.000 1.219 53 N CA 0.508 53.663 53.050 0.175 0.000 0.902 53 N CB 0.793 39.406 38.487 0.210 0.000 1.076 53 N HN 0.495 nan 8.380 nan 0.000 0.455 54 E N 1.707 121.999 120.200 0.154 0.000 2.812 54 E HA 0.191 4.539 4.350 -0.002 0.000 0.211 54 E C 0.474 177.143 176.600 0.115 0.000 0.986 54 E CA -0.009 56.473 56.400 0.137 0.000 1.119 54 E CB 0.354 30.137 29.700 0.138 0.000 1.046 54 E HN 0.924 nan 8.360 nan 0.000 0.474 55 G N 2.596 111.465 108.800 0.114 0.000 2.132 55 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.234 55 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.234 55 G C 0.226 175.174 174.900 0.081 0.000 0.989 55 G CA 0.175 45.335 45.100 0.100 0.000 0.676 55 G HN 0.251 nan 8.290 nan 0.000 0.522 56 R N 0.745 121.293 120.500 0.080 0.000 2.389 56 R HA 0.481 4.819 4.340 -0.002 0.000 0.295 56 R C 0.035 176.366 176.300 0.052 0.000 1.075 56 R CA 0.413 56.548 56.100 0.057 0.000 1.005 56 R CB 0.322 30.654 30.300 0.053 0.000 0.987 56 R HN 0.393 nan 8.270 nan 0.000 0.452 57 D N 4.258 124.680 120.400 0.037 0.000 2.450 57 D HA 0.312 4.951 4.640 -0.002 0.000 0.238 57 D C -1.888 174.382 176.300 -0.050 0.000 1.020 57 D CA -2.005 52.006 54.000 0.019 0.000 1.010 57 D CB 1.292 42.131 40.800 0.063 0.000 1.342 57 D HN 0.251 nan 8.370 nan 0.000 0.530 58 P HA -0.129 nan 4.420 nan 0.000 0.219 58 P C 0.472 177.413 177.300 -0.598 0.000 1.144 58 P CA 1.176 64.032 63.100 -0.407 0.000 0.806 58 P CB -0.037 31.316 31.700 -0.578 0.000 0.771 59 F N -0.857 119.051 119.950 -0.070 0.000 2.682 59 F HA 0.442 4.968 4.527 -0.002 0.000 0.308 59 F C 1.529 177.309 175.800 -0.034 0.000 1.093 59 F CA -0.058 57.910 58.000 -0.053 0.000 1.244 59 F CB 0.524 39.488 39.000 -0.060 0.000 1.052 59 F HN -0.105 nan 8.300 nan 0.000 0.573 60 G N -0.873 107.978 108.800 0.085 0.000 2.690 60 G HA2 0.387 4.346 3.960 -0.002 0.000 0.293 60 G HA3 0.387 4.346 3.960 -0.002 0.000 0.293 60 G C -1.609 173.307 174.900 0.027 0.000 1.399 60 G CA -0.668 44.467 45.100 0.060 0.000 0.890 60 G HN -0.236 nan 8.290 nan 0.000 0.485 61 D N 0.814 121.226 120.400 0.020 0.000 2.358 61 D HA 0.341 4.980 4.640 -0.002 0.000 0.244 61 D C -1.878 174.436 176.300 0.022 0.000 1.163 61 D CA -0.681 53.329 54.000 0.017 0.000 0.945 61 D CB 1.287 42.093 40.800 0.010 0.000 1.152 61 D HN 0.127 nan 8.370 nan 0.000 0.451 62 P HA 0.014 nan 4.420 nan 0.000 0.269 62 P C 0.332 177.648 177.300 0.026 0.000 1.209 62 P CA 0.111 63.239 63.100 0.046 0.000 0.776 62 P CB 0.678 32.416 31.700 0.064 0.000 0.876 63 T N -2.086 112.489 114.554 0.035 0.000 2.955 63 T HA 0.297 4.646 4.350 -0.002 0.000 0.251 63 T C 0.978 175.730 174.700 0.086 0.000 1.002 63 T CA 0.064 62.157 62.100 -0.011 0.000 0.970 63 T CB -0.335 68.503 68.868 -0.050 0.000 1.091 63 T HN 0.499 nan 8.240 nan 0.000 0.495 64 A N 2.206 125.109 122.820 0.138 0.000 2.565 64 A HA 0.271 4.590 4.320 -0.002 0.000 0.237 64 A C 0.157 177.826 177.584 0.141 0.000 1.053 64 A CA 0.105 52.244 52.037 0.170 0.000 0.755 64 A CB -0.192 18.878 19.000 0.116 0.000 0.980 64 A HN 0.441 nan 8.150 nan 0.000 0.506 65 D N 2.089 122.578 120.400 0.148 0.000 2.454 65 D HA 0.319 4.957 4.640 -0.002 0.000 0.225 65 D C -0.561 175.691 176.300 -0.080 0.000 1.081 65 D CA -0.328 53.712 54.000 0.066 0.000 0.864 65 D CB 0.272 41.139 40.800 0.111 0.000 1.040 65 D HN 0.378 nan 8.370 nan 0.000 0.517 66 R N 4.054 124.416 120.500 -0.230 0.000 2.599 66 R HA 0.340 4.679 4.340 -0.002 0.000 0.295 66 R C -1.568 174.360 176.300 -0.620 0.000 0.963 66 R CA -1.791 53.938 56.100 -0.620 0.000 0.883 66 R CB 1.443 31.092 30.300 -1.086 0.000 1.171 66 R HN 0.257 nan 8.270 nan 0.000 0.450 67 P HA -0.161 nan 4.420 nan 0.000 0.214 67 P C 0.877 178.221 177.300 0.073 0.000 1.163 67 P CA 1.540 64.576 63.100 -0.107 0.000 0.889 67 P CB -0.112 31.677 31.700 0.149 0.000 0.790 68 W N 0.410 121.904 121.300 0.324 0.000 2.747 68 W HA 0.068 4.726 4.660 -0.002 0.000 0.244 68 W C 1.201 177.948 176.519 0.380 0.000 1.270 68 W CA 0.105 57.692 57.345 0.403 0.000 1.333 68 W CB -2.498 27.047 29.460 0.140 0.000 1.139 68 W HN -0.033 nan 8.180 nan 0.000 0.662 69 N N 1.026 119.794 118.700 0.113 0.000 2.521 69 N HA -0.072 4.667 4.740 -0.002 0.000 0.188 69 N C 1.880 177.470 175.510 0.133 0.000 1.146 69 N CA 0.526 53.657 53.050 0.136 0.000 0.893 69 N CB -0.010 38.477 38.487 0.001 0.000 0.975 69 N HN 0.406 nan 8.380 nan 0.000 0.451 70 R N -0.135 120.426 120.500 0.102 0.000 2.075 70 R HA -0.044 4.294 4.340 -0.002 0.000 0.226 70 R C 0.055 176.327 176.300 -0.047 0.000 1.114 70 R CA 0.549 56.624 56.100 -0.042 0.000 0.972 70 R CB -0.734 29.453 30.300 -0.188 0.000 0.869 70 R HN 0.133 nan 8.270 nan 0.000 0.437 71 Y N 1.998 122.383 120.300 0.140 0.000 2.713 71 Y HA -0.053 4.496 4.550 -0.002 0.000 0.341 71 Y C 1.705 177.682 175.900 0.127 0.000 1.167 71 Y CA 0.472 58.657 58.100 0.141 0.000 1.503 71 Y CB 0.755 39.327 38.460 0.186 0.000 1.199 71 Y HN 0.012 nan 8.280 nan 0.000 0.525 72 T N 0.326 114.998 114.554 0.197 0.000 3.037 72 T HA -0.075 4.274 4.350 -0.002 0.000 0.251 72 T C 0.346 175.134 174.700 0.146 0.000 1.079 72 T CA -0.002 62.187 62.100 0.148 0.000 1.067 72 T CB -0.198 68.725 68.868 0.092 0.000 0.948 72 T HN 0.647 nan 8.240 nan 0.000 0.496 73 D N 1.772 122.274 120.400 0.169 0.000 2.358 73 D HA 0.126 4.764 4.640 -0.002 0.000 0.258 73 D C -1.610 174.772 176.300 0.138 0.000 1.223 73 D CA -1.886 52.200 54.000 0.142 0.000 0.886 73 D CB 1.797 42.689 40.800 0.152 0.000 1.120 73 D HN 0.107 nan 8.370 nan 0.000 0.482 74 P HA -0.208 nan 4.420 nan 0.000 0.218 74 P C 1.687 179.000 177.300 0.023 0.000 1.154 74 P CA 1.331 64.471 63.100 0.066 0.000 0.872 74 P CB 0.174 31.901 31.700 0.045 0.000 0.790 75 M N -1.387 118.226 119.600 0.022 0.000 2.200 75 M HA -0.107 4.371 4.480 -0.002 0.000 0.265 75 M C 1.435 177.756 176.300 0.035 0.000 1.066 75 M CA 1.626 56.901 55.300 -0.041 0.000 1.127 75 M CB -1.487 31.138 32.600 0.043 0.000 1.379 75 M HN -0.060 nan 8.290 nan 0.000 0.420 76 D N 0.264 120.752 120.400 0.146 0.000 2.117 76 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 76 D C 1.993 178.278 176.300 -0.025 0.000 0.987 76 D CA 1.170 55.263 54.000 0.155 0.000 0.829 76 D CB -0.154 40.818 40.800 0.286 0.000 0.961 76 D HN 0.313 nan 8.370 nan 0.000 0.460 77 K N 0.413 120.842 120.400 0.049 0.000 2.026 77 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 77 K C 2.031 178.583 176.600 -0.081 0.000 1.048 77 K CA 1.198 57.512 56.287 0.045 0.000 0.929 77 K CB -0.063 32.532 32.500 0.158 0.000 0.713 77 K HN 0.022 nan 8.250 nan 0.000 0.439 78 A N 0.244 122.987 122.820 -0.129 0.000 1.940 78 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 78 A C 1.866 179.282 177.584 -0.279 0.000 1.176 78 A CA 1.422 53.315 52.037 -0.241 0.000 0.631 78 A CB -0.646 18.129 19.000 -0.375 0.000 0.814 78 A HN 0.313 nan 8.150 nan 0.000 0.446 79 F N -0.336 119.547 119.950 -0.111 0.000 2.270 79 F HA 0.145 4.670 4.527 -0.002 0.000 0.295 79 F C 2.738 178.445 175.800 -0.154 0.000 1.087 79 F CA 0.283 58.213 58.000 -0.117 0.000 1.365 79 F CB -0.769 38.176 39.000 -0.091 0.000 1.056 79 F HN 0.240 nan 8.300 nan 0.000 0.506 80 A N 0.338 123.133 122.820 -0.041 0.000 1.908 80 A HA -0.209 4.109 4.320 -0.002 0.000 0.218 80 A C 2.348 179.710 177.584 -0.369 0.000 1.181 80 A CA 1.680 53.663 52.037 -0.090 0.000 0.627 80 A CB -0.661 18.193 19.000 -0.243 0.000 0.818 80 A HN 0.303 nan 8.150 nan 0.000 0.445 81 R N -0.793 119.414 120.500 -0.488 0.000 2.092 81 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 81 R C 1.994 177.900 176.300 -0.657 0.000 1.119 81 R CA 1.369 56.968 56.100 -0.835 0.000 0.970 81 R CB -0.492 29.418 30.300 -0.651 0.000 0.864 81 R HN 0.406 nan 8.270 nan 0.000 0.440 82 V N 1.501 121.259 119.914 -0.260 0.000 2.407 82 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 82 V C 1.465 177.536 176.094 -0.038 0.000 1.055 82 V CA 1.839 64.075 62.300 -0.107 0.000 1.049 82 V CB -0.406 31.447 31.823 0.049 0.000 0.662 82 V HN 0.256 nan 8.190 nan 0.000 0.455 83 D N 0.531 120.896 120.400 -0.058 0.000 2.103 83 D HA -0.062 4.577 4.640 -0.002 0.000 0.199 83 D C 2.276 178.550 176.300 -0.043 0.000 0.978 83 D CA 1.584 55.645 54.000 0.102 0.000 0.829 83 D CB -0.389 40.628 40.800 0.362 0.000 0.981 83 D HN 0.414 nan 8.370 nan 0.000 0.464 84 A N 1.429 123.885 122.820 -0.606 0.000 1.908 84 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 84 A C 2.224 179.601 177.584 -0.344 0.000 1.181 84 A CA 0.842 52.510 52.037 -0.614 0.000 0.627 84 A CB -0.851 17.595 19.000 -0.924 0.000 0.818 84 A HN 0.268 nan 8.150 nan 0.000 0.445 85 L N -1.361 119.276 121.223 -0.976 0.000 1.963 85 L HA -0.253 4.085 4.340 -0.002 0.000 0.220 85 L C 2.500 179.156 176.870 -0.357 0.000 1.076 85 L CA 2.518 56.715 54.840 -1.071 0.000 0.772 85 L CB -0.561 40.809 42.059 -1.149 0.000 0.892 85 L HN 0.464 nan 8.230 nan 0.000 0.435 86 F N 0.216 120.060 119.950 -0.176 0.000 2.216 86 F HA -0.215 4.311 4.527 -0.002 0.000 0.300 86 F C 2.655 178.521 175.800 0.108 0.000 1.085 86 F CA 1.598 59.576 58.000 -0.038 0.000 1.326 86 F CB -0.373 38.585 39.000 -0.071 0.000 1.027 86 F HN 0.275 nan 8.300 nan 0.000 0.497 87 E N -0.022 120.390 120.200 0.354 0.000 2.072 87 E HA -0.234 4.114 4.350 -0.002 0.000 0.191 87 E C 2.196 179.090 176.600 0.489 0.000 0.985 87 E CA 1.014 57.658 56.400 0.407 0.000 0.801 87 E CB -0.307 29.678 29.700 0.476 0.000 0.750 87 E HN 0.363 nan 8.360 nan 0.000 0.452 88 F N 1.090 121.294 119.950 0.425 0.000 2.069 88 F HA -0.291 4.234 4.527 -0.002 0.000 0.298 88 F C 2.373 178.272 175.800 0.164 0.000 1.113 88 F CA 1.767 59.955 58.000 0.313 0.000 1.214 88 F CB -0.490 38.665 39.000 0.258 0.000 0.978 88 F HN 0.170 nan 8.300 nan 0.000 0.474 89 C N 0.039 119.510 119.300 0.284 0.000 2.425 89 C HA -0.167 4.292 4.460 -0.002 0.000 0.277 89 C C 2.704 177.772 174.990 0.130 0.000 1.280 89 C CA 1.320 60.433 59.018 0.159 0.000 1.744 89 C CB -1.248 26.566 27.740 0.124 0.000 1.989 89 C HN 0.606 nan 8.230 nan 0.000 0.491 90 E N 1.009 121.308 120.200 0.165 0.000 2.031 90 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 90 E C 2.154 178.823 176.600 0.116 0.000 0.994 90 E CA 1.216 57.704 56.400 0.146 0.000 0.800 90 E CB -0.013 29.784 29.700 0.162 0.000 0.752 90 E HN 0.571 nan 8.360 nan 0.000 0.447 91 K N -0.037 120.431 120.400 0.114 0.000 2.057 91 K HA -0.138 4.180 4.320 -0.002 0.000 0.207 91 K C 1.934 178.553 176.600 0.032 0.000 1.049 91 K CA 0.745 57.065 56.287 0.054 0.000 0.931 91 K CB -0.077 32.438 32.500 0.025 0.000 0.714 91 K HN 0.137 nan 8.250 nan 0.000 0.440 92 L N 1.312 122.533 121.223 -0.004 0.000 2.599 92 L HA 0.057 4.395 4.340 -0.002 0.000 0.230 92 L C 0.150 177.146 176.870 0.211 0.000 1.141 92 L CA 0.881 55.716 54.840 -0.009 0.000 0.877 92 L CB -0.825 41.016 42.059 -0.364 0.000 1.009 92 L HN 0.299 nan 8.230 nan 0.000 0.447 93 N N -0.377 118.437 118.700 0.191 0.000 2.829 93 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 93 N C 0.013 175.673 175.510 0.249 0.000 1.090 93 N CA 0.580 53.773 53.050 0.238 0.000 0.781 93 N CB -1.114 37.575 38.487 0.336 0.000 1.124 93 N HN 0.259 nan 8.380 nan 0.000 0.559 94 I N 0.966 121.663 120.570 0.213 0.000 2.428 94 I HA 0.113 4.281 4.170 -0.002 0.000 0.296 94 I C 1.305 177.533 176.117 0.185 0.000 0.985 94 I CA -0.149 61.299 61.300 0.246 0.000 1.260 94 I CB 1.159 39.309 38.000 0.251 0.000 1.389 94 I HN -0.008 nan 8.210 nan 0.000 0.484 95 E N 4.159 124.465 120.200 0.176 0.000 2.562 95 E HA 0.171 4.520 4.350 -0.002 0.000 0.214 95 E C -1.245 175.227 176.600 -0.213 0.000 0.979 95 E CA 0.014 56.397 56.400 -0.028 0.000 1.002 95 E CB 0.712 30.329 29.700 -0.139 0.000 1.048 95 E HN 0.434 nan 8.360 nan 0.000 0.488 96 Y N 0.044 120.448 120.300 0.172 0.000 2.524 96 Y HA 0.419 4.968 4.550 -0.002 0.000 0.347 96 Y C -0.561 175.462 175.900 0.206 0.000 1.005 96 Y CA -1.556 56.635 58.100 0.151 0.000 1.025 96 Y CB 1.464 39.943 38.460 0.032 0.000 1.275 96 Y HN -0.085 nan 8.280 nan 0.000 0.460 97 F N -0.620 119.400 119.950 0.117 0.000 2.626 97 F HA 0.897 5.423 4.527 -0.002 0.000 0.311 97 F C -1.600 174.161 175.800 -0.065 0.000 1.088 97 F CA -1.732 56.275 58.000 0.012 0.000 0.949 97 F CB 0.839 39.842 39.000 0.005 0.000 1.322 97 F HN 0.478 nan 8.300 nan 0.000 0.461 98 C N 2.388 121.454 119.300 -0.391 0.000 2.634 98 C HA 0.904 5.362 4.460 -0.002 0.000 0.313 98 C C -0.933 174.028 174.990 -0.049 0.000 1.198 98 C CA -0.769 57.861 59.018 -0.646 0.000 1.605 98 C CB 0.986 27.946 27.740 -1.300 0.000 2.196 98 C HN 0.869 nan 8.230 nan 0.000 0.486 99 F N -0.505 119.381 119.950 -0.107 0.000 2.668 99 F HA 0.679 5.204 4.527 -0.002 0.000 0.309 99 F C -0.853 174.955 175.800 0.013 0.000 1.117 99 F CA -0.964 57.128 58.000 0.153 0.000 0.951 99 F CB 0.606 39.620 39.000 0.023 0.000 1.323 99 F HN 0.604 nan 8.300 nan 0.000 0.451 100 H N 0.912 120.108 119.070 0.210 0.000 2.472 100 H HA 0.240 4.794 4.556 -0.002 0.000 0.335 100 H C 0.281 175.727 175.328 0.196 0.000 1.136 100 H CA 0.160 56.211 56.048 0.005 0.000 1.264 100 H CB 1.337 31.094 29.762 -0.009 0.000 1.486 100 H HN 0.727 nan 8.280 nan 0.000 0.517 101 D N 1.287 121.830 120.400 0.238 0.000 2.182 101 D HA -0.184 4.454 4.640 -0.002 0.000 0.201 101 D C 1.252 177.651 176.300 0.166 0.000 0.986 101 D CA 1.121 55.280 54.000 0.266 0.000 0.847 101 D CB 0.105 41.006 40.800 0.169 0.000 0.942 101 D HN 0.317 nan 8.370 nan 0.000 0.467 102 R N 0.080 120.652 120.500 0.120 0.000 2.310 102 R HA 0.082 4.420 4.340 -0.002 0.000 0.202 102 R C 0.682 177.037 176.300 0.092 0.000 0.933 102 R CA 0.262 56.396 56.100 0.057 0.000 1.054 102 R CB 0.015 30.302 30.300 -0.021 0.000 0.985 102 R HN 0.314 nan 8.270 nan 0.000 0.489 103 D N 0.822 121.327 120.400 0.175 0.000 2.162 103 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 103 D C 1.916 178.238 176.300 0.038 0.000 0.964 103 D CA 0.851 54.995 54.000 0.239 0.000 0.847 103 D CB 0.091 41.160 40.800 0.447 0.000 0.988 103 D HN 0.329 nan 8.370 nan 0.000 0.480 104 I N -2.052 118.407 120.570 -0.186 0.000 2.876 104 I HA 0.267 4.436 4.170 -0.002 0.000 0.264 104 I C 0.511 176.497 176.117 -0.219 0.000 1.204 104 I CA 0.195 61.267 61.300 -0.380 0.000 1.485 104 I CB 0.186 37.854 38.000 -0.554 0.000 1.103 104 I HN -0.188 nan 8.210 nan 0.000 0.446 105 A N 2.540 125.287 122.820 -0.122 0.000 2.437 105 A HA 0.676 4.995 4.320 -0.002 0.000 0.293 105 A C -2.722 174.827 177.584 -0.060 0.000 1.038 105 A CA -1.185 50.778 52.037 -0.124 0.000 0.708 105 A CB 0.558 19.482 19.000 -0.126 0.000 1.251 105 A HN 0.060 nan 8.150 nan 0.000 0.409 106 P HA 0.101 nan 4.420 nan 0.000 0.269 106 P C -0.338 176.953 177.300 -0.015 0.000 1.217 106 P CA 0.166 63.254 63.100 -0.020 0.000 0.783 106 P CB 0.784 32.474 31.700 -0.018 0.000 0.898 107 E N -0.409 119.790 120.200 -0.002 0.000 2.277 107 E HA 0.461 4.810 4.350 -0.002 0.000 0.274 107 E C 0.514 177.114 176.600 0.000 0.000 1.022 107 E CA -0.716 55.681 56.400 -0.005 0.000 0.853 107 E CB 1.022 30.711 29.700 -0.018 0.000 1.086 107 E HN 0.574 nan 8.360 nan 0.000 0.397 108 G N 0.427 109.228 108.800 0.001 0.000 2.568 108 G HA2 0.351 4.310 3.960 -0.002 0.000 0.293 108 G HA3 0.351 4.310 3.960 -0.002 0.000 0.293 108 G C 0.598 175.504 174.900 0.010 0.000 1.347 108 G CA 0.319 45.422 45.100 0.006 0.000 1.039 108 G HN 0.546 nan 8.290 nan 0.000 0.523 109 K N -1.367 119.042 120.400 0.015 0.000 2.228 109 K HA 0.292 4.611 4.320 -0.002 0.000 0.202 109 K C 1.393 178.008 176.600 0.026 0.000 1.051 109 K CA 1.742 58.041 56.287 0.020 0.000 0.960 109 K CB -0.634 31.878 32.500 0.020 0.000 0.743 109 K HN 1.096 nan 8.250 nan 0.000 0.458 110 T N -4.253 110.314 114.554 0.021 0.000 2.907 110 T HA 0.477 4.825 4.350 -0.002 0.000 0.290 110 T C 0.844 175.546 174.700 0.005 0.000 1.066 110 T CA -0.240 61.874 62.100 0.022 0.000 1.012 110 T CB 1.349 70.220 68.868 0.006 0.000 1.184 110 T HN 0.012 nan 8.240 nan 0.000 0.522 111 L N 0.912 122.112 121.223 -0.038 0.000 2.042 111 L HA 0.114 4.452 4.340 -0.002 0.000 0.210 111 L C 2.835 179.652 176.870 -0.089 0.000 1.076 111 L CA 1.864 56.624 54.840 -0.133 0.000 0.749 111 L CB -0.917 40.931 42.059 -0.352 0.000 0.893 111 L HN 0.873 nan 8.230 nan 0.000 0.432 112 R N -0.698 119.762 120.500 -0.067 0.000 2.080 112 R HA -0.197 4.142 4.340 -0.002 0.000 0.236 112 R C 2.268 178.552 176.300 -0.025 0.000 1.137 112 R CA 1.739 57.812 56.100 -0.044 0.000 0.943 112 R CB -0.326 29.955 30.300 -0.031 0.000 0.846 112 R HN 0.430 nan 8.270 nan 0.000 0.431 113 E N -0.234 119.956 120.200 -0.016 0.000 2.033 113 E HA -0.195 4.154 4.350 -0.002 0.000 0.199 113 E C 1.937 178.533 176.600 -0.007 0.000 1.011 113 E CA 2.159 58.556 56.400 -0.005 0.000 0.815 113 E CB -0.357 29.343 29.700 0.001 0.000 0.755 113 E HN 0.395 nan 8.360 nan 0.000 0.451 114 T N 1.172 115.720 114.554 -0.009 0.000 2.665 114 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 114 T C 1.682 176.376 174.700 -0.011 0.000 1.035 114 T CA 1.729 63.825 62.100 -0.007 0.000 1.151 114 T CB -0.413 68.457 68.868 0.004 0.000 0.862 114 T HN 0.289 nan 8.240 nan 0.000 0.438 115 N N 0.189 118.877 118.700 -0.020 0.000 2.120 115 N HA -0.076 4.663 4.740 -0.002 0.000 0.188 115 N C 2.048 177.555 175.510 -0.006 0.000 1.024 115 N CA 0.874 53.914 53.050 -0.016 0.000 0.852 115 N CB -0.028 38.441 38.487 -0.029 0.000 1.003 115 N HN 0.361 nan 8.380 nan 0.000 0.424 116 K N 1.060 121.457 120.400 -0.005 0.000 2.001 116 K HA -0.135 4.184 4.320 -0.002 0.000 0.214 116 K C 2.049 178.652 176.600 0.005 0.000 1.050 116 K CA 1.209 57.498 56.287 0.003 0.000 0.934 116 K CB -0.244 32.259 32.500 0.005 0.000 0.718 116 K HN 0.186 nan 8.250 nan 0.000 0.443 117 I N 1.046 121.615 120.570 -0.003 0.000 2.194 117 I HA -0.306 3.863 4.170 -0.002 0.000 0.246 117 I C 2.430 178.526 176.117 -0.034 0.000 1.093 117 I CA 0.802 62.093 61.300 -0.015 0.000 1.355 117 I CB -0.352 37.633 38.000 -0.025 0.000 1.046 117 I HN 0.170 nan 8.210 nan 0.000 0.413 118 L N 0.976 122.184 121.223 -0.025 0.000 2.046 118 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 118 L C 2.053 178.913 176.870 -0.017 0.000 1.077 118 L CA 2.005 56.829 54.840 -0.028 0.000 0.747 118 L CB -0.832 41.226 42.059 -0.001 0.000 0.896 118 L HN 0.185 nan 8.230 nan 0.000 0.432 119 D N 0.089 120.492 120.400 0.005 0.000 2.149 119 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 119 D C 2.262 178.583 176.300 0.035 0.000 0.990 119 D CA 1.891 55.903 54.000 0.020 0.000 0.839 119 D CB -0.012 40.803 40.800 0.024 0.000 0.948 119 D HN 0.508 nan 8.370 nan 0.000 0.460 120 K N 1.117 121.545 120.400 0.047 0.000 2.020 120 K HA -0.145 4.173 4.320 -0.002 0.000 0.212 120 K C 2.417 179.119 176.600 0.170 0.000 1.050 120 K CA 1.927 58.287 56.287 0.122 0.000 0.929 120 K CB -1.569 31.022 32.500 0.152 0.000 0.714 120 K HN 0.270 nan 8.250 nan 0.000 0.443 121 V N -1.467 118.457 119.914 0.016 0.000 2.548 121 V HA -0.111 4.007 4.120 -0.002 0.000 0.249 121 V C 2.245 178.339 176.094 -0.000 0.000 1.055 121 V CA 1.702 63.987 62.300 -0.026 0.000 1.065 121 V CB -0.350 31.302 31.823 -0.286 0.000 0.681 121 V HN 0.241 nan 8.190 nan 0.000 0.462 122 V N 1.261 121.159 119.914 -0.026 0.000 2.332 122 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 122 V C 3.337 179.442 176.094 0.019 0.000 1.055 122 V CA 2.746 65.031 62.300 -0.025 0.000 1.038 122 V CB -1.479 30.345 31.823 0.001 0.000 0.651 122 V HN 0.796 nan 8.190 nan 0.000 0.450 123 E N 0.337 120.562 120.200 0.041 0.000 2.051 123 E HA -0.315 4.034 4.350 -0.002 0.000 0.192 123 E C 2.238 178.854 176.600 0.026 0.000 0.991 123 E CA 1.809 58.230 56.400 0.036 0.000 0.799 123 E CB -0.657 29.066 29.700 0.038 0.000 0.748 123 E HN 0.641 nan 8.360 nan 0.000 0.449 124 R N -0.360 120.181 120.500 0.069 0.000 2.096 124 R HA 0.012 4.350 4.340 -0.002 0.000 0.235 124 R C 2.460 178.757 176.300 -0.006 0.000 1.127 124 R CA 1.414 57.538 56.100 0.040 0.000 0.968 124 R CB -0.456 29.945 30.300 0.168 0.000 0.861 124 R HN 0.503 nan 8.270 nan 0.000 0.440 125 I N 0.606 121.193 120.570 0.028 0.000 2.286 125 I HA -0.267 3.901 4.170 -0.002 0.000 0.248 125 I C 2.513 178.649 176.117 0.030 0.000 1.115 125 I CA 1.273 62.609 61.300 0.060 0.000 1.392 125 I CB -0.259 37.760 38.000 0.032 0.000 1.065 125 I HN 0.225 nan 8.210 nan 0.000 0.418 126 K N 1.051 121.462 120.400 0.020 0.000 2.148 126 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 126 K C 1.871 178.442 176.600 -0.048 0.000 1.050 126 K CA 1.283 57.582 56.287 0.020 0.000 0.942 126 K CB 0.113 32.634 32.500 0.034 0.000 0.724 126 K HN 0.346 nan 8.250 nan 0.000 0.446 127 E N -0.283 119.863 120.200 -0.090 0.000 2.017 127 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 127 E C 2.397 178.863 176.600 -0.223 0.000 0.997 127 E CA 1.769 58.093 56.400 -0.125 0.000 0.804 127 E CB -0.207 29.421 29.700 -0.120 0.000 0.757 127 E HN 0.307 nan 8.360 nan 0.000 0.448 128 R N 0.987 121.255 120.500 -0.386 0.000 2.159 128 R HA -0.104 4.235 4.340 -0.002 0.000 0.237 128 R C 1.881 177.715 176.300 -0.776 0.000 1.131 128 R CA 1.809 57.481 56.100 -0.713 0.000 0.982 128 R CB -1.199 28.391 30.300 -1.185 0.000 0.868 128 R HN 0.195 nan 8.270 nan 0.000 0.453 129 M N 0.406 119.731 119.600 -0.458 0.000 2.059 129 M HA -0.139 4.340 4.480 -0.002 0.000 0.259 129 M C 3.056 179.340 176.300 -0.027 0.000 1.072 129 M CA 2.644 57.914 55.300 -0.050 0.000 1.117 129 M CB -0.244 32.440 32.600 0.140 0.000 1.320 129 M HN 0.505 nan 8.290 nan 0.000 0.408 130 K N 0.324 120.697 120.400 -0.045 0.000 2.209 130 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 130 K C 1.336 177.909 176.600 -0.045 0.000 1.048 130 K CA 2.123 58.395 56.287 -0.025 0.000 0.940 130 K CB -2.188 30.299 32.500 -0.022 0.000 0.729 130 K HN 0.732 nan 8.250 nan 0.000 0.451 131 D N -0.338 120.005 120.400 -0.094 0.000 2.317 131 D HA 0.130 4.769 4.640 -0.002 0.000 0.211 131 D C 1.542 177.806 176.300 -0.060 0.000 0.966 131 D CA 1.185 55.132 54.000 -0.088 0.000 0.876 131 D CB 0.063 40.783 40.800 -0.132 0.000 0.927 131 D HN 0.518 nan 8.370 nan 0.000 0.519 132 S N -2.509 113.161 115.700 -0.050 0.000 2.795 132 S HA 0.529 4.997 4.470 -0.002 0.000 0.308 132 S C 1.254 175.887 174.600 0.055 0.000 1.098 132 S CA 0.698 58.915 58.200 0.028 0.000 0.934 132 S CB 1.164 64.429 63.200 0.110 0.000 1.300 132 S HN 0.571 nan 8.310 nan 0.000 0.566 133 N N -0.543 118.206 118.700 0.081 0.000 2.171 133 N HA 0.340 5.079 4.740 -0.002 0.000 0.212 133 N C 0.334 175.864 175.510 0.034 0.000 1.184 133 N CA 0.460 53.538 53.050 0.045 0.000 0.888 133 N CB 0.223 38.726 38.487 0.026 0.000 1.038 133 N HN 0.730 nan 8.380 nan 0.000 0.517 134 V N 0.083 120.066 119.914 0.115 0.000 2.740 134 V HA 0.442 4.561 4.120 -0.002 0.000 0.303 134 V C -0.212 175.967 176.094 0.143 0.000 1.054 134 V CA -0.359 62.002 62.300 0.101 0.000 1.106 134 V CB 0.565 32.462 31.823 0.123 0.000 0.957 134 V HN 0.450 nan 8.190 nan 0.000 0.486 135 K N 4.047 124.481 120.400 0.055 0.000 2.378 135 K HA 0.655 4.974 4.320 -0.002 0.000 0.244 135 K C -1.372 175.383 176.600 0.258 0.000 1.039 135 K CA -1.116 55.249 56.287 0.130 0.000 0.863 135 K CB 1.960 34.419 32.500 -0.067 0.000 1.326 135 K HN 0.627 nan 8.250 nan 0.000 0.460 136 L N 2.696 124.028 121.223 0.181 0.000 2.261 136 L HA 0.137 4.475 4.340 -0.002 0.000 0.289 136 L C 0.464 177.380 176.870 0.077 0.000 1.059 136 L CA -0.198 54.593 54.840 -0.081 0.000 0.816 136 L CB 0.700 42.772 42.059 0.021 0.000 1.191 136 L HN 0.699 nan 8.230 nan 0.000 0.431 137 L N 6.747 127.966 121.223 -0.008 0.000 1.993 137 L HA 0.173 4.511 4.340 -0.002 0.000 0.206 137 L C 0.019 176.925 176.870 0.060 0.000 1.074 137 L CA 1.459 56.288 54.840 -0.018 0.000 0.746 137 L CB -0.230 41.670 42.059 -0.265 0.000 0.896 137 L HN 0.712 nan 8.230 nan 0.000 0.435 138 W N -1.916 119.330 121.300 -0.090 0.000 3.167 138 W HA 0.653 5.312 4.660 -0.002 0.000 0.324 138 W C -0.464 175.892 176.519 -0.271 0.000 1.230 138 W CA -0.885 56.399 57.345 -0.102 0.000 1.184 138 W CB 0.286 29.694 29.460 -0.087 0.000 1.414 138 W HN 0.182 nan 8.180 nan 0.000 0.551 139 G N 0.278 109.119 108.800 0.068 0.000 2.568 139 G HA2 0.632 4.591 3.960 -0.002 0.000 0.313 139 G HA3 0.632 4.591 3.960 -0.002 0.000 0.313 139 G C -1.416 173.243 174.900 -0.402 0.000 1.227 139 G CA -0.748 44.118 45.100 -0.390 0.000 0.979 139 G HN 0.647 nan 8.290 nan 0.000 0.486 140 T N -1.842 112.389 114.554 -0.539 0.000 2.886 140 T HA 0.597 4.946 4.350 -0.002 0.000 0.330 140 T C -1.024 173.544 174.700 -0.220 0.000 1.488 140 T CA 0.196 61.910 62.100 -0.642 0.000 1.054 140 T CB 1.232 69.832 68.868 -0.446 0.000 1.348 140 T HN 1.412 nan 8.240 nan 0.000 0.489 141 A N 3.175 125.920 122.820 -0.125 0.000 2.301 141 A HA 0.613 4.932 4.320 -0.002 0.000 0.298 141 A C 0.253 177.831 177.584 -0.011 0.000 1.185 141 A CA -0.615 51.432 52.037 0.017 0.000 0.830 141 A CB 0.345 19.393 19.000 0.079 0.000 1.112 141 A HN 0.728 nan 8.150 nan 0.000 0.508 142 N N 2.966 121.602 118.700 -0.107 0.000 2.415 142 N HA 0.157 4.896 4.740 -0.002 0.000 0.250 142 N C -0.532 174.688 175.510 -0.483 0.000 1.127 142 N CA 0.033 52.801 53.050 -0.470 0.000 0.945 142 N CB 0.133 38.224 38.487 -0.659 0.000 1.196 142 N HN 0.593 nan 8.380 nan 0.000 0.499 143 L N 4.602 125.539 121.223 -0.477 0.000 3.094 143 L HA 0.265 4.603 4.340 -0.002 0.000 0.254 143 L C 0.099 176.545 176.870 -0.707 0.000 1.298 143 L CA -0.205 54.144 54.840 -0.819 0.000 1.050 143 L CB -0.469 41.163 42.059 -0.712 0.000 1.420 143 L HN 0.509 nan 8.230 nan 0.000 0.548 144 F N -5.645 114.137 119.950 -0.281 0.000 2.839 144 F HA 0.275 4.801 4.527 -0.002 0.000 0.355 144 F C 1.733 177.540 175.800 0.013 0.000 0.904 144 F CA -0.187 57.724 58.000 -0.149 0.000 1.098 144 F CB -0.223 38.638 39.000 -0.232 0.000 0.982 144 F HN -0.187 nan 8.300 nan 0.000 0.600 145 S N -0.207 115.282 115.700 -0.352 0.000 2.357 145 S HA -0.109 4.360 4.470 -0.002 0.000 0.221 145 S C 0.763 175.366 174.600 0.004 0.000 1.031 145 S CA 0.728 58.874 58.200 -0.091 0.000 0.982 145 S CB -0.653 62.418 63.200 -0.215 0.000 0.853 145 S HN 0.512 nan 8.310 nan 0.000 0.458 146 H N 2.433 121.464 119.070 -0.065 0.000 2.803 146 H HA 0.076 4.631 4.556 -0.002 0.000 0.330 146 H C -2.037 173.196 175.328 -0.158 0.000 1.057 146 H CA -1.480 54.492 56.048 -0.125 0.000 1.458 146 H CB 1.041 30.673 29.762 -0.217 0.000 1.470 146 H HN -0.024 nan 8.280 nan 0.000 0.560 147 P HA -0.255 nan 4.420 nan 0.000 0.218 147 P C 1.576 178.633 177.300 -0.404 0.000 1.150 147 P CA 1.595 64.408 63.100 -0.479 0.000 0.841 147 P CB -0.094 31.298 31.700 -0.513 0.000 0.784 148 R N -0.978 119.223 120.500 -0.497 0.000 2.185 148 R HA -0.199 4.139 4.340 -0.002 0.000 0.247 148 R C 0.899 176.968 176.300 -0.386 0.000 1.159 148 R CA 1.566 57.431 56.100 -0.392 0.000 0.988 148 R CB -0.531 29.493 30.300 -0.459 0.000 0.871 148 R HN 0.221 nan 8.270 nan 0.000 0.458 149 Y N 0.714 120.953 120.300 -0.102 0.000 2.493 149 Y HA 0.095 4.643 4.550 -0.002 0.000 0.275 149 Y C 1.769 177.596 175.900 -0.122 0.000 1.183 149 Y CA -0.054 57.990 58.100 -0.093 0.000 1.258 149 Y CB -0.313 38.091 38.460 -0.093 0.000 1.108 149 Y HN 0.125 nan 8.280 nan 0.000 0.521 150 M N -1.433 118.111 119.600 -0.092 0.000 2.260 150 M HA -0.187 4.292 4.480 -0.002 0.000 0.261 150 M C 0.458 176.600 176.300 -0.265 0.000 1.066 150 M CA 2.021 57.187 55.300 -0.223 0.000 1.082 150 M CB -0.341 32.036 32.600 -0.372 0.000 1.388 150 M HN 0.182 nan 8.290 nan 0.000 0.419 151 H N 0.885 119.975 119.070 0.033 0.000 2.505 151 H HA 0.548 5.103 4.556 -0.002 0.000 0.286 151 H C 1.017 176.372 175.328 0.046 0.000 1.072 151 H CA 0.637 56.709 56.048 0.040 0.000 1.141 151 H CB 0.015 29.809 29.762 0.054 0.000 1.550 151 H HN 0.635 nan 8.280 nan 0.000 0.547 152 G N -0.144 108.722 108.800 0.110 0.000 2.525 152 G HA2 0.033 3.992 3.960 -0.002 0.000 0.685 152 G HA3 0.033 3.992 3.960 -0.002 0.000 0.685 152 G C 0.139 175.098 174.900 0.097 0.000 1.290 152 G CA -0.166 44.957 45.100 0.039 0.000 0.915 152 G HN 0.443 nan 8.290 nan 0.000 0.548 153 A N -0.643 122.126 122.820 -0.086 0.000 2.417 153 A HA 0.852 5.171 4.320 -0.002 0.000 0.224 153 A C 2.666 180.119 177.584 -0.218 0.000 2.273 153 A CA 2.067 54.020 52.037 -0.141 0.000 1.018 153 A CB -0.940 17.738 19.000 -0.537 0.000 1.400 153 A HN 2.487 nan 8.150 nan 0.000 0.580 154 A N -0.163 122.323 122.820 -0.556 0.000 2.019 154 A HA 0.009 4.327 4.320 -0.002 0.000 0.219 154 A C 1.913 179.483 177.584 -0.022 0.000 1.164 154 A CA 2.285 54.000 52.037 -0.536 0.000 0.644 154 A CB -1.101 17.396 19.000 -0.839 0.000 0.805 154 A HN 0.913 nan 8.150 nan 0.000 0.449 155 T N -3.367 111.169 114.554 -0.030 0.000 3.186 155 T HA 0.254 4.603 4.350 -0.002 0.000 0.257 155 T C 0.579 175.365 174.700 0.143 0.000 1.029 155 T CA 0.453 62.602 62.100 0.081 0.000 0.916 155 T CB -0.563 68.392 68.868 0.145 0.000 1.041 155 T HN 0.219 nan 8.240 nan 0.000 0.562 156 T N 0.668 115.324 114.554 0.169 0.000 2.766 156 T HA 0.165 4.513 4.350 -0.002 0.000 0.295 156 T C 1.566 176.394 174.700 0.213 0.000 1.024 156 T CA -0.040 62.186 62.100 0.210 0.000 1.018 156 T CB 0.324 69.334 68.868 0.236 0.000 1.002 156 T HN 0.626 nan 8.240 nan 0.000 0.532 157 C N 1.267 120.665 119.300 0.163 0.000 2.791 157 C HA 0.550 5.008 4.460 -0.002 0.000 0.270 157 C C 1.108 176.173 174.990 0.125 0.000 1.257 157 C CA -0.612 58.482 59.018 0.127 0.000 1.699 157 C CB -1.524 26.206 27.740 -0.017 0.000 1.904 157 C HN 0.628 nan 8.230 nan 0.000 0.603 158 S N 0.471 116.264 115.700 0.155 0.000 2.474 158 S HA 0.644 5.112 4.470 -0.002 0.000 0.321 158 S C 1.038 175.751 174.600 0.189 0.000 1.080 158 S CA 0.303 58.589 58.200 0.143 0.000 1.106 158 S CB 1.239 64.515 63.200 0.128 0.000 0.984 158 S HN 0.617 nan 8.310 nan 0.000 0.464 159 A N 4.226 127.141 122.820 0.158 0.000 2.019 159 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 159 A C 1.698 179.412 177.584 0.217 0.000 1.164 159 A CA 1.760 53.899 52.037 0.170 0.000 0.644 159 A CB -0.575 18.477 19.000 0.086 0.000 0.805 159 A HN 0.821 nan 8.150 nan 0.000 0.449 160 D N -0.286 120.217 120.400 0.171 0.000 2.097 160 D HA -0.104 4.534 4.640 -0.002 0.000 0.195 160 D C 2.061 178.496 176.300 0.226 0.000 0.989 160 D CA 1.414 55.517 54.000 0.171 0.000 0.827 160 D CB -0.398 40.475 40.800 0.122 0.000 0.966 160 D HN 0.211 nan 8.370 nan 0.000 0.456 161 V N 0.807 120.846 119.914 0.208 0.000 2.343 161 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 161 V C 2.168 178.464 176.094 0.338 0.000 1.051 161 V CA 1.230 63.655 62.300 0.209 0.000 1.036 161 V CB -0.561 31.352 31.823 0.150 0.000 0.654 161 V HN 0.097 nan 8.190 nan 0.000 0.451 162 F N 1.403 121.478 119.950 0.208 0.000 2.095 162 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 162 F C 2.285 178.258 175.800 0.288 0.000 1.104 162 F CA 1.636 59.782 58.000 0.244 0.000 1.232 162 F CB -0.582 38.531 39.000 0.188 0.000 0.987 162 F HN 0.087 nan 8.300 nan 0.000 0.475 163 A N -0.581 122.538 122.820 0.497 0.000 1.858 163 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 163 A C 2.125 179.852 177.584 0.239 0.000 1.190 163 A CA 1.762 53.997 52.037 0.331 0.000 0.617 163 A CB -1.747 17.392 19.000 0.231 0.000 0.827 163 A HN 0.582 nan 8.150 nan 0.000 0.443 164 Y N 0.705 121.089 120.300 0.139 0.000 2.128 164 Y HA -0.187 4.361 4.550 -0.002 0.000 0.284 164 Y C 2.740 178.729 175.900 0.149 0.000 1.154 164 Y CA 1.332 59.491 58.100 0.098 0.000 1.149 164 Y CB -0.749 37.739 38.460 0.046 0.000 0.976 164 Y HN 0.317 nan 8.280 nan 0.000 0.505 165 A N 0.186 123.326 122.820 0.533 0.000 1.908 165 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 165 A C 2.458 180.267 177.584 0.375 0.000 1.181 165 A CA 2.124 54.436 52.037 0.459 0.000 0.627 165 A CB -1.506 17.654 19.000 0.267 0.000 0.818 165 A HN 0.593 nan 8.150 nan 0.000 0.445 166 A N -0.242 122.720 122.820 0.236 0.000 1.902 166 A HA 0.174 4.493 4.320 -0.002 0.000 0.217 166 A C 2.503 180.019 177.584 -0.113 0.000 1.181 166 A CA 2.064 54.042 52.037 -0.098 0.000 0.623 166 A CB -0.980 17.930 19.000 -0.150 0.000 0.818 166 A HN 1.049 nan 8.150 nan 0.000 0.443 167 A N -0.805 121.974 122.820 -0.069 0.000 1.902 167 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 167 A C 2.213 179.719 177.584 -0.131 0.000 1.181 167 A CA 1.813 53.759 52.037 -0.152 0.000 0.623 167 A CB -0.596 18.278 19.000 -0.209 0.000 0.818 167 A HN 0.660 nan 8.150 nan 0.000 0.443 168 Q N -0.328 119.446 119.800 -0.044 0.000 2.084 168 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 168 Q C 1.925 177.947 176.000 0.037 0.000 0.978 168 Q CA 1.875 57.697 55.803 0.032 0.000 0.844 168 Q CB -0.190 28.679 28.738 0.218 0.000 0.898 168 Q HN 0.383 nan 8.270 nan 0.000 0.426 169 V N 1.364 121.313 119.914 0.058 0.000 2.407 169 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 169 V C 2.392 178.414 176.094 -0.120 0.000 1.055 169 V CA 2.102 64.416 62.300 0.023 0.000 1.049 169 V CB -0.607 31.284 31.823 0.113 0.000 0.662 169 V HN 0.408 nan 8.190 nan 0.000 0.455 170 K N 0.483 120.782 120.400 -0.168 0.000 2.009 170 K HA -0.304 4.014 4.320 -0.002 0.000 0.210 170 K C 2.269 178.812 176.600 -0.095 0.000 1.049 170 K CA 2.150 58.292 56.287 -0.241 0.000 0.929 170 K CB -0.199 32.038 32.500 -0.438 0.000 0.714 170 K HN 0.235 nan 8.250 nan 0.000 0.440 171 K N 0.726 121.079 120.400 -0.079 0.000 2.032 171 K HA -0.090 4.229 4.320 -0.002 0.000 0.209 171 K C 1.823 178.424 176.600 0.002 0.000 1.048 171 K CA 1.782 58.056 56.287 -0.022 0.000 0.927 171 K CB -0.712 31.775 32.500 -0.021 0.000 0.712 171 K HN 0.305 nan 8.250 nan 0.000 0.441 172 A N 0.654 123.474 122.820 -0.001 0.000 1.908 172 A HA -0.147 4.171 4.320 -0.002 0.000 0.218 172 A C 2.327 179.859 177.584 -0.086 0.000 1.181 172 A CA 1.727 53.792 52.037 0.047 0.000 0.627 172 A CB -0.745 18.345 19.000 0.150 0.000 0.818 172 A HN 0.348 nan 8.150 nan 0.000 0.445 173 L N -0.930 120.093 121.223 -0.332 0.000 2.046 173 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 173 L C 2.669 179.370 176.870 -0.283 0.000 1.077 173 L CA 1.699 56.205 54.840 -0.556 0.000 0.747 173 L CB -0.506 41.260 42.059 -0.488 0.000 0.896 173 L HN 0.526 nan 8.230 nan 0.000 0.432 174 E N 0.376 120.532 120.200 -0.072 0.000 2.017 174 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 174 E C 2.148 178.774 176.600 0.044 0.000 0.997 174 E CA 1.839 58.246 56.400 0.012 0.000 0.804 174 E CB -0.259 29.481 29.700 0.066 0.000 0.757 174 E HN 0.602 nan 8.360 nan 0.000 0.448 175 I N -0.643 119.973 120.570 0.076 0.000 2.567 175 I HA -0.166 4.003 4.170 -0.002 0.000 0.257 175 I C 1.939 178.176 176.117 0.199 0.000 1.184 175 I CA 1.232 62.616 61.300 0.140 0.000 1.451 175 I CB -0.335 37.770 38.000 0.175 0.000 1.089 175 I HN -0.059 nan 8.210 nan 0.000 0.441 176 T N 1.257 115.906 114.554 0.158 0.000 2.812 176 T HA -0.148 4.201 4.350 -0.002 0.000 0.264 176 T C 1.873 176.731 174.700 0.265 0.000 1.042 176 T CA 1.688 63.914 62.100 0.210 0.000 1.140 176 T CB -0.178 68.778 68.868 0.146 0.000 0.870 176 T HN 0.416 nan 8.240 nan 0.000 0.445 177 K N 0.975 121.499 120.400 0.207 0.000 2.097 177 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 177 K C 2.255 178.989 176.600 0.222 0.000 1.049 177 K CA 1.346 57.838 56.287 0.341 0.000 0.933 177 K CB -0.053 32.629 32.500 0.303 0.000 0.717 177 K HN 0.362 nan 8.250 nan 0.000 0.442 178 E N 0.437 120.736 120.200 0.166 0.000 2.072 178 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 178 E C 1.703 178.393 176.600 0.151 0.000 0.985 178 E CA 0.859 57.339 56.400 0.134 0.000 0.801 178 E CB 0.077 29.843 29.700 0.110 0.000 0.750 178 E HN 0.315 nan 8.360 nan 0.000 0.452 179 L N -0.343 120.994 121.223 0.190 0.000 2.599 179 L HA 0.138 4.477 4.340 -0.002 0.000 0.230 179 L C 1.134 178.129 176.870 0.209 0.000 1.141 179 L CA 0.356 55.320 54.840 0.207 0.000 0.877 179 L CB -0.073 42.143 42.059 0.262 0.000 1.009 179 L HN 0.328 nan 8.230 nan 0.000 0.447 180 G N 0.652 109.575 108.800 0.204 0.000 2.225 180 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.264 180 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.264 180 G C 0.557 175.583 174.900 0.209 0.000 1.060 180 G CA -0.060 45.153 45.100 0.187 0.000 0.833 180 G HN 0.522 nan 8.290 nan 0.000 0.498 181 G N -0.959 108.002 108.800 0.270 0.000 2.491 181 G HA2 0.439 4.398 3.960 -0.002 0.000 0.238 181 G HA3 0.439 4.398 3.960 -0.002 0.000 0.238 181 G C 0.715 175.769 174.900 0.257 0.000 1.277 181 G CA 0.307 45.571 45.100 0.274 0.000 0.851 181 G HN 0.466 nan 8.290 nan 0.000 0.573 182 E N 0.640 120.971 120.200 0.219 0.000 2.299 182 E HA 0.139 4.488 4.350 -0.002 0.000 0.193 182 E C 1.310 178.027 176.600 0.194 0.000 0.998 182 E CA 0.604 57.099 56.400 0.158 0.000 0.851 182 E CB 0.364 30.138 29.700 0.124 0.000 0.795 182 E HN 0.565 nan 8.360 nan 0.000 0.492 183 G N -0.410 108.588 108.800 0.331 0.000 2.682 183 G HA2 0.393 4.352 3.960 -0.002 0.000 0.290 183 G HA3 0.393 4.352 3.960 -0.002 0.000 0.290 183 G C -2.223 172.977 174.900 0.500 0.000 1.425 183 G CA -0.653 44.686 45.100 0.398 0.000 0.807 183 G HN 0.046 nan 8.290 nan 0.000 0.482 184 Y N 0.496 120.960 120.300 0.273 0.000 2.373 184 Y HA 0.619 5.168 4.550 -0.002 0.000 0.336 184 Y C -0.695 175.043 175.900 -0.271 0.000 0.979 184 Y CA -0.756 57.326 58.100 -0.030 0.000 1.080 184 Y CB 2.050 40.403 38.460 -0.178 0.000 1.190 184 Y HN 0.431 nan 8.280 nan 0.000 0.446 185 V N 6.744 126.098 119.914 -0.933 0.000 2.612 185 V HA 0.396 4.515 4.120 -0.002 0.000 0.301 185 V C -0.955 174.620 176.094 -0.865 0.000 1.046 185 V CA -0.578 61.235 62.300 -0.812 0.000 0.946 185 V CB 1.394 32.490 31.823 -1.210 0.000 1.003 185 V HN 0.620 nan 8.190 nan 0.000 0.459 186 F N 3.120 122.921 119.950 -0.249 0.000 2.403 186 F HA 0.396 4.922 4.527 -0.002 0.000 0.355 186 F C -0.565 175.232 175.800 -0.004 0.000 1.119 186 F CA -0.365 57.575 58.000 -0.099 0.000 1.007 186 F CB 1.299 40.299 39.000 0.001 0.000 1.194 186 F HN 0.572 nan 8.300 nan 0.000 0.443 187 W N 4.456 125.730 121.300 -0.044 0.000 2.296 187 W HA 0.590 5.249 4.660 -0.002 0.000 0.316 187 W C 0.311 176.781 176.519 -0.082 0.000 1.022 187 W CA -1.774 55.527 57.345 -0.073 0.000 1.324 187 W CB 1.619 31.006 29.460 -0.121 0.000 1.227 187 W HN 0.594 nan 8.180 nan 0.000 0.409 188 G N 3.859 112.318 108.800 -0.568 0.000 3.284 188 G HA2 0.223 4.182 3.960 -0.002 0.000 0.251 188 G HA3 0.223 4.182 3.960 -0.002 0.000 0.251 188 G C 1.107 175.372 174.900 -1.059 0.000 0.913 188 G CA 0.143 44.861 45.100 -0.638 0.000 1.947 188 G HN 0.857 nan 8.290 nan 0.000 0.635 189 G N 1.243 109.025 108.800 -1.698 0.000 2.507 189 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.221 189 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.221 189 G C 1.653 176.024 174.900 -0.882 0.000 1.119 189 G CA 0.299 44.207 45.100 -1.987 0.000 0.751 189 G HN 0.462 nan 8.290 nan 0.000 0.574 190 R N 0.233 120.394 120.500 -0.565 0.000 2.508 190 R HA 0.136 4.475 4.340 -0.002 0.000 0.300 190 R C -0.237 175.868 176.300 -0.326 0.000 0.970 190 R CA -0.070 55.828 56.100 -0.337 0.000 1.102 190 R CB 0.600 30.798 30.300 -0.170 0.000 1.246 190 R HN 0.327 nan 8.270 nan 0.000 0.539 191 E N 1.587 121.536 120.200 -0.418 0.000 1.932 191 E HA 0.364 4.713 4.350 -0.002 0.000 0.259 191 E C 0.425 176.667 176.600 -0.597 0.000 1.099 191 E CA -0.110 56.088 56.400 -0.337 0.000 0.970 191 E CB 0.920 30.452 29.700 -0.279 0.000 1.143 191 E HN 0.339 nan 8.360 nan 0.000 0.441 192 G N 1.468 109.815 108.800 -0.755 0.000 2.450 192 G HA2 0.369 4.328 3.960 -0.002 0.000 0.273 192 G HA3 0.369 4.328 3.960 -0.002 0.000 0.273 192 G C -1.749 172.816 174.900 -0.558 0.000 1.221 192 G CA -0.599 43.760 45.100 -1.235 0.000 0.900 192 G HN 0.287 nan 8.290 nan 0.000 0.483 193 Y N -1.593 118.516 120.300 -0.319 0.000 2.597 193 Y HA 0.837 5.386 4.550 -0.002 0.000 0.340 193 Y C 0.404 176.279 175.900 -0.043 0.000 1.097 193 Y CA -0.726 57.318 58.100 -0.093 0.000 1.037 193 Y CB 1.813 40.282 38.460 0.015 0.000 1.305 193 Y HN 0.670 nan 8.280 nan 0.000 0.463 194 E N 0.292 120.659 120.200 0.278 0.000 2.372 194 E HA 0.176 4.524 4.350 -0.002 0.000 0.201 194 E C -0.473 176.297 176.600 0.284 0.000 0.938 194 E CA 0.549 57.065 56.400 0.192 0.000 0.944 194 E CB 0.692 30.447 29.700 0.092 0.000 0.937 194 E HN 0.736 nan 8.360 nan 0.000 0.495 195 T N -0.851 113.874 114.554 0.284 0.000 2.982 195 T HA 0.273 4.621 4.350 -0.002 0.000 0.321 195 T C 0.299 174.919 174.700 -0.134 0.000 1.229 195 T CA -0.640 61.522 62.100 0.103 0.000 1.044 195 T CB 1.250 70.148 68.868 0.050 0.000 1.184 195 T HN 0.093 nan 8.240 nan 0.000 0.477 196 L N 3.961 124.989 121.223 -0.324 0.000 2.313 196 L HA 0.128 4.466 4.340 -0.002 0.000 0.214 196 L C 2.351 179.111 176.870 -0.185 0.000 1.119 196 L CA 0.615 55.206 54.840 -0.416 0.000 0.809 196 L CB -0.241 41.569 42.059 -0.415 0.000 0.933 196 L HN 0.678 nan 8.230 nan 0.000 0.449 197 L N 0.434 121.593 121.223 -0.107 0.000 2.081 197 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 197 L C 1.748 178.588 176.870 -0.050 0.000 1.080 197 L CA 1.912 56.714 54.840 -0.062 0.000 0.754 197 L CB -0.594 41.444 42.059 -0.035 0.000 0.893 197 L HN 0.606 nan 8.230 nan 0.000 0.433 198 N N -1.959 116.717 118.700 -0.039 0.000 2.238 198 N HA 0.026 4.764 4.740 -0.002 0.000 0.222 198 N C -0.301 175.199 175.510 -0.017 0.000 1.133 198 N CA -0.193 52.842 53.050 -0.025 0.000 0.854 198 N CB 0.485 38.965 38.487 -0.010 0.000 1.041 198 N HN 0.023 nan 8.380 nan 0.000 0.510 199 T N 0.898 115.431 114.554 -0.035 0.000 2.770 199 T HA 0.069 4.418 4.350 -0.002 0.000 0.283 199 T C -1.068 173.638 174.700 0.009 0.000 0.988 199 T CA -0.464 61.637 62.100 0.002 0.000 0.957 199 T CB 1.785 70.636 68.868 -0.028 0.000 0.930 199 T HN 0.056 nan 8.240 nan 0.000 0.443 200 D N 3.821 124.260 120.400 0.066 0.000 2.522 200 D HA 0.108 4.747 4.640 -0.002 0.000 0.218 200 D C 1.179 177.553 176.300 0.123 0.000 1.149 200 D CA -0.685 53.362 54.000 0.078 0.000 0.981 200 D CB 0.360 41.214 40.800 0.089 0.000 1.041 200 D HN 0.262 nan 8.370 nan 0.000 0.518 201 L N 3.956 125.219 121.223 0.068 0.000 1.997 201 L HA -0.109 4.230 4.340 -0.002 0.000 0.216 201 L C 2.207 179.089 176.870 0.020 0.000 1.074 201 L CA 2.588 57.458 54.840 0.050 0.000 0.763 201 L CB -0.819 41.251 42.059 0.017 0.000 0.890 201 L HN 0.494 nan 8.230 nan 0.000 0.434 202 G N -1.677 107.157 108.800 0.058 0.000 2.440 202 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.218 202 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.218 202 G C 1.547 176.526 174.900 0.131 0.000 1.154 202 G CA 0.929 46.078 45.100 0.081 0.000 0.767 202 G HN 0.447 nan 8.290 nan 0.000 0.552 203 F N 1.662 121.619 119.950 0.011 0.000 2.075 203 F HA -0.006 4.520 4.527 -0.002 0.000 0.297 203 F C 2.729 178.548 175.800 0.032 0.000 1.113 203 F CA 1.950 59.963 58.000 0.022 0.000 1.218 203 F CB -0.376 38.634 39.000 0.016 0.000 0.984 203 F HN 0.260 nan 8.300 nan 0.000 0.472 204 E N 0.255 120.471 120.200 0.026 0.000 2.085 204 E HA -0.243 4.105 4.350 -0.002 0.000 0.194 204 E C 2.334 178.841 176.600 -0.155 0.000 0.994 204 E CA 1.657 58.023 56.400 -0.056 0.000 0.801 204 E CB -0.460 29.314 29.700 0.123 0.000 0.743 204 E HN 0.451 nan 8.360 nan 0.000 0.453 205 L N 0.980 122.087 121.223 -0.193 0.000 2.201 205 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 205 L C 2.335 179.197 176.870 -0.013 0.000 1.105 205 L CA 0.619 55.349 54.840 -0.183 0.000 0.775 205 L CB -0.237 41.748 42.059 -0.122 0.000 0.913 205 L HN 0.060 nan 8.230 nan 0.000 0.440 206 E N 0.070 120.241 120.200 -0.048 0.000 2.046 206 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 206 E C 1.923 178.473 176.600 -0.085 0.000 0.982 206 E CA 0.827 57.202 56.400 -0.042 0.000 0.800 206 E CB -0.339 29.343 29.700 -0.029 0.000 0.756 206 E HN 0.396 nan 8.360 nan 0.000 0.449 207 N N 1.041 119.623 118.700 -0.196 0.000 2.166 207 N HA -0.139 4.599 4.740 -0.002 0.000 0.186 207 N C 1.850 177.477 175.510 0.195 0.000 1.019 207 N CA 0.469 53.495 53.050 -0.041 0.000 0.856 207 N CB -0.407 37.989 38.487 -0.152 0.000 0.993 207 N HN 0.087 nan 8.380 nan 0.000 0.426 208 L N 0.994 122.253 121.223 0.060 0.000 2.042 208 L HA -0.077 4.261 4.340 -0.002 0.000 0.210 208 L C 2.000 178.981 176.870 0.186 0.000 1.076 208 L CA 1.747 56.617 54.840 0.049 0.000 0.749 208 L CB -1.025 40.956 42.059 -0.131 0.000 0.893 208 L HN 0.144 nan 8.230 nan 0.000 0.432 209 A N -0.644 122.283 122.820 0.177 0.000 1.898 209 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 209 A C 2.415 180.044 177.584 0.075 0.000 1.181 209 A CA 1.541 53.588 52.037 0.017 0.000 0.620 209 A CB -0.511 18.204 19.000 -0.475 0.000 0.819 209 A HN 0.489 nan 8.150 nan 0.000 0.442 210 R N -1.927 118.648 120.500 0.126 0.000 2.083 210 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 210 R C 1.985 178.441 176.300 0.259 0.000 1.137 210 R CA 1.757 57.961 56.100 0.174 0.000 0.951 210 R CB -0.530 29.880 30.300 0.182 0.000 0.851 210 R HN 0.581 nan 8.270 nan 0.000 0.434 211 F N 1.153 121.218 119.950 0.192 0.000 2.046 211 F HA -0.266 4.259 4.527 -0.002 0.000 0.297 211 F C 1.990 177.820 175.800 0.051 0.000 1.123 211 F CA 1.377 59.429 58.000 0.087 0.000 1.199 211 F CB -0.291 38.657 39.000 -0.086 0.000 0.972 211 F HN -0.103 nan 8.300 nan 0.000 0.474 212 L N 0.938 122.341 121.223 0.299 0.000 1.997 212 L HA -0.276 4.062 4.340 -0.002 0.000 0.216 212 L C 2.566 179.545 176.870 0.182 0.000 1.074 212 L CA 2.361 57.297 54.840 0.160 0.000 0.763 212 L CB -1.634 40.448 42.059 0.037 0.000 0.890 212 L HN 0.283 nan 8.230 nan 0.000 0.434 213 R N -1.038 119.537 120.500 0.125 0.000 2.115 213 R HA -0.095 4.244 4.340 -0.002 0.000 0.226 213 R C 2.256 178.569 176.300 0.023 0.000 1.100 213 R CA 0.914 57.053 56.100 0.065 0.000 0.980 213 R CB -0.156 30.171 30.300 0.045 0.000 0.875 213 R HN 0.265 nan 8.270 nan 0.000 0.445 214 M N 0.465 120.073 119.600 0.014 0.000 2.108 214 M HA -0.133 4.346 4.480 -0.002 0.000 0.261 214 M C 2.421 178.714 176.300 -0.012 0.000 1.066 214 M CA 1.921 57.205 55.300 -0.026 0.000 1.107 214 M CB -0.270 32.277 32.600 -0.088 0.000 1.356 214 M HN 0.411 nan 8.290 nan 0.000 0.406 215 A N -0.009 122.809 122.820 -0.004 0.000 1.933 215 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 215 A C 2.149 179.912 177.584 0.299 0.000 1.175 215 A CA 1.845 53.976 52.037 0.156 0.000 0.628 215 A CB -1.125 18.043 19.000 0.281 0.000 0.814 215 A HN 0.471 nan 8.150 nan 0.000 0.444 216 V N -2.165 117.858 119.914 0.182 0.000 2.667 216 V HA -0.128 3.991 4.120 -0.002 0.000 0.252 216 V C 1.595 177.573 176.094 -0.193 0.000 1.065 216 V CA 2.316 64.530 62.300 -0.142 0.000 1.083 216 V CB -0.701 30.823 31.823 -0.499 0.000 0.692 216 V HN 0.366 nan 8.190 nan 0.000 0.468 217 D N -0.475 119.874 120.400 -0.085 0.000 2.149 217 D HA -0.103 4.535 4.640 -0.002 0.000 0.201 217 D C 1.902 178.208 176.300 0.009 0.000 0.972 217 D CA 1.740 55.707 54.000 -0.055 0.000 0.835 217 D CB -0.261 40.531 40.800 -0.014 0.000 0.966 217 D HN 0.646 nan 8.370 nan 0.000 0.476 218 Y N 1.515 121.780 120.300 -0.059 0.000 2.314 218 Y HA 0.045 4.593 4.550 -0.002 0.000 0.293 218 Y C 2.160 178.042 175.900 -0.031 0.000 1.129 218 Y CA 0.902 58.973 58.100 -0.048 0.000 1.201 218 Y CB -0.230 38.192 38.460 -0.064 0.000 0.999 218 Y HN -0.076 nan 8.280 nan 0.000 0.541 219 A N 0.334 123.125 122.820 -0.048 0.000 1.933 219 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 219 A C 2.228 179.745 177.584 -0.112 0.000 1.175 219 A CA 1.947 53.950 52.037 -0.057 0.000 0.628 219 A CB -0.493 18.512 19.000 0.008 0.000 0.814 219 A HN 0.486 nan 8.150 nan 0.000 0.444 220 K N -0.839 119.477 120.400 -0.139 0.000 2.002 220 K HA -0.136 4.182 4.320 -0.002 0.000 0.209 220 K C 2.529 179.048 176.600 -0.136 0.000 1.048 220 K CA 1.641 57.856 56.287 -0.120 0.000 0.930 220 K CB -0.327 32.111 32.500 -0.103 0.000 0.714 220 K HN 0.404 nan 8.250 nan 0.000 0.438 221 R N 1.720 122.117 120.500 -0.172 0.000 2.303 221 R HA -0.077 4.261 4.340 -0.002 0.000 0.225 221 R C 1.783 177.926 176.300 -0.261 0.000 1.114 221 R CA 1.828 57.821 56.100 -0.179 0.000 1.007 221 R CB -1.215 29.015 30.300 -0.116 0.000 0.861 221 R HN 0.640 nan 8.270 nan 0.000 0.471 222 I N -5.360 115.008 120.570 -0.336 0.000 4.050 222 I HA 0.536 4.705 4.170 -0.002 0.000 0.327 222 I C 1.074 177.131 176.117 -0.100 0.000 1.473 222 I CA 0.221 61.364 61.300 -0.262 0.000 1.124 222 I CB 0.547 38.304 38.000 -0.406 0.000 1.129 222 I HN 0.197 nan 8.210 nan 0.000 0.428 223 G N 2.268 111.023 108.800 -0.075 0.000 2.305 223 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.287 223 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.287 223 G C -0.112 174.802 174.900 0.024 0.000 1.036 223 G CA 0.342 45.423 45.100 -0.031 0.000 0.887 223 G HN 0.557 nan 8.290 nan 0.000 0.505 224 F N 1.626 121.509 119.950 -0.112 0.000 2.456 224 F HA 0.524 5.049 4.527 -0.002 0.000 0.358 224 F C 1.518 177.281 175.800 -0.061 0.000 1.095 224 F CA 0.302 58.263 58.000 -0.065 0.000 1.216 224 F CB 1.263 40.230 39.000 -0.055 0.000 1.125 224 F HN 0.172 nan 8.300 nan 0.000 0.549 225 T N 1.698 115.784 114.554 -0.780 0.000 3.040 225 T HA 0.352 4.701 4.350 -0.002 0.000 0.266 225 T C 0.869 175.135 174.700 -0.723 0.000 1.005 225 T CA 0.129 61.884 62.100 -0.575 0.000 0.906 225 T CB -0.530 68.161 68.868 -0.294 0.000 1.082 225 T HN 0.709 nan 8.240 nan 0.000 0.531 226 G N 1.267 109.182 108.800 -1.475 0.000 2.636 226 G HA2 0.409 4.368 3.960 -0.002 0.000 0.246 226 G HA3 0.409 4.368 3.960 -0.002 0.000 0.246 226 G C -0.459 174.344 174.900 -0.162 0.000 1.216 226 G CA -0.479 44.220 45.100 -0.669 0.000 0.854 226 G HN 0.411 nan 8.290 nan 0.000 0.572 227 Q N -0.288 119.561 119.800 0.083 0.000 2.286 227 Q HA 0.332 4.671 4.340 -0.002 0.000 0.257 227 Q C -0.912 175.338 176.000 0.416 0.000 0.941 227 Q CA -0.445 55.455 55.803 0.162 0.000 0.912 227 Q CB 0.496 29.299 28.738 0.108 0.000 1.192 227 Q HN 0.228 nan 8.270 nan 0.000 0.410 228 F N 4.601 124.600 119.950 0.082 0.000 2.445 228 F HA 0.306 4.831 4.527 -0.002 0.000 0.359 228 F C -0.238 175.676 175.800 0.191 0.000 1.101 228 F CA -0.620 57.464 58.000 0.139 0.000 1.177 228 F CB 0.185 38.999 39.000 -0.310 0.000 1.110 228 F HN 0.436 nan 8.300 nan 0.000 0.522 229 L N 5.614 127.055 121.223 0.364 0.000 2.341 229 L HA 0.538 4.876 4.340 -0.002 0.000 0.278 229 L C -0.418 176.642 176.870 0.317 0.000 1.005 229 L CA -0.622 54.350 54.840 0.221 0.000 0.818 229 L CB 2.221 44.245 42.059 -0.058 0.000 1.259 229 L HN 0.392 nan 8.230 nan 0.000 0.418 230 I N 2.320 123.059 120.570 0.283 0.000 2.377 230 I HA 0.232 4.401 4.170 -0.002 0.000 0.293 230 I C -0.034 176.254 176.117 0.284 0.000 0.987 230 I CA -0.224 61.239 61.300 0.271 0.000 1.185 230 I CB 1.907 40.014 38.000 0.177 0.000 1.341 230 I HN 0.642 nan 8.210 nan 0.000 0.455 231 E N 8.430 128.776 120.200 0.244 0.000 2.101 231 E HA 0.385 4.734 4.350 -0.002 0.000 0.260 231 E C -2.472 174.332 176.600 0.340 0.000 0.897 231 E CA -2.018 54.538 56.400 0.259 0.000 0.744 231 E CB 1.130 30.927 29.700 0.162 0.000 1.140 231 E HN 0.225 nan 8.360 nan 0.000 0.419 232 P HA 0.143 nan 4.420 nan 0.000 0.271 232 P C -1.331 176.062 177.300 0.155 0.000 1.218 232 P CA -0.188 63.026 63.100 0.189 0.000 0.780 232 P CB 0.671 32.451 31.700 0.133 0.000 0.901 233 K N 3.116 123.487 120.400 -0.049 0.000 2.561 233 K HA 0.257 4.576 4.320 -0.002 0.000 0.254 233 K C -2.384 173.984 176.600 -0.387 0.000 0.942 233 K CA -1.673 54.438 56.287 -0.293 0.000 0.818 233 K CB 1.978 34.272 32.500 -0.344 0.000 1.306 233 K HN 0.119 nan 8.250 nan 0.000 0.435 234 P HA -0.137 nan 4.420 nan 0.000 0.222 234 P C -0.743 176.303 177.300 -0.424 0.000 1.153 234 P CA 1.061 63.637 63.100 -0.873 0.000 0.798 234 P CB 0.224 31.184 31.700 -1.234 0.000 0.796 235 K N -1.706 118.503 120.400 -0.318 0.000 2.886 235 K HA 0.269 4.588 4.320 -0.002 0.000 0.291 235 K C -1.318 175.190 176.600 -0.152 0.000 1.057 235 K CA -0.906 55.252 56.287 -0.215 0.000 0.797 235 K CB 0.352 32.780 32.500 -0.120 0.000 1.490 235 K HN -0.143 nan 8.250 nan 0.000 0.365 236 E N 0.694 120.833 120.200 -0.103 0.000 7.284 236 E HA -0.116 4.233 4.350 -0.002 0.000 0.335 236 E C -1.876 174.708 176.600 -0.027 0.000 0.856 236 E CA 0.243 56.616 56.400 -0.045 0.000 1.267 236 E CB 0.094 29.800 29.700 0.010 0.000 0.931 236 E HN 0.522 nan 8.360 nan 0.000 0.275 237 P HA -0.131 nan 4.420 nan 0.000 0.221 237 P C 0.691 177.930 177.300 -0.102 0.000 1.150 237 P CA 1.536 64.595 63.100 -0.069 0.000 0.800 237 P CB -0.177 31.485 31.700 -0.063 0.000 0.787 238 T N -2.611 111.842 114.554 -0.168 0.000 2.748 238 T HA 0.083 4.432 4.350 -0.002 0.000 0.304 238 T C 1.265 175.871 174.700 -0.157 0.000 1.041 238 T CA -0.456 61.533 62.100 -0.185 0.000 1.033 238 T CB 1.262 69.949 68.868 -0.302 0.000 0.995 238 T HN -0.070 nan 8.240 nan 0.000 0.536 239 K N -0.166 120.146 120.400 -0.147 0.000 2.076 239 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 239 K C 0.289 176.794 176.600 -0.157 0.000 1.051 239 K CA 0.916 57.144 56.287 -0.098 0.000 0.949 239 K CB -0.061 32.430 32.500 -0.015 0.000 0.726 239 K HN 0.883 nan 8.250 nan 0.000 0.443 240 H N 0.036 118.790 119.070 -0.528 0.000 2.840 240 H HA 0.231 4.785 4.556 -0.002 0.000 0.340 240 H C -1.575 173.414 175.328 -0.565 0.000 1.004 240 H CA -0.645 55.084 56.048 -0.532 0.000 1.288 240 H CB 1.400 30.635 29.762 -0.878 0.000 1.607 240 H HN -0.015 nan 8.280 nan 0.000 0.522 241 Q N 4.191 123.518 119.800 -0.789 0.000 2.241 241 Q HA 0.150 4.488 4.340 -0.002 0.000 0.254 241 Q C 0.016 175.616 176.000 -0.666 0.000 0.917 241 Q CA -0.718 54.670 55.803 -0.692 0.000 0.919 241 Q CB 0.838 29.281 28.738 -0.491 0.000 1.237 241 Q HN 0.750 nan 8.270 nan 0.000 0.434 242 Y N 1.117 121.217 120.300 -0.332 0.000 2.128 242 Y HA -0.182 4.367 4.550 -0.002 0.000 0.284 242 Y C 0.584 176.399 175.900 -0.142 0.000 1.154 242 Y CA 1.089 59.074 58.100 -0.193 0.000 1.149 242 Y CB 0.145 38.466 38.460 -0.232 0.000 0.976 242 Y HN 0.598 nan 8.280 nan 0.000 0.505 243 D N 0.510 120.899 120.400 -0.018 0.000 2.671 243 D HA -0.028 4.611 4.640 -0.002 0.000 0.228 243 D C 1.217 177.546 176.300 0.049 0.000 1.102 243 D CA 0.008 54.030 54.000 0.037 0.000 1.044 243 D CB -0.717 40.099 40.800 0.027 0.000 1.113 243 D HN 0.166 nan 8.370 nan 0.000 0.480 244 F N 2.105 122.013 119.950 -0.070 0.000 2.120 244 F HA -0.252 4.274 4.527 -0.002 0.000 0.300 244 F C 0.685 176.491 175.800 0.009 0.000 1.095 244 F CA 1.381 59.327 58.000 -0.091 0.000 1.249 244 F CB 0.414 39.406 39.000 -0.012 0.000 0.995 244 F HN 0.203 nan 8.300 nan 0.000 0.480 245 D N -3.755 116.775 120.400 0.217 0.000 2.779 245 D HA 0.102 4.741 4.640 -0.002 0.000 0.331 245 D C 0.543 176.881 176.300 0.063 0.000 1.331 245 D CA -0.085 54.002 54.000 0.144 0.000 0.866 245 D CB 0.622 41.604 40.800 0.304 0.000 1.409 245 D HN -0.178 nan 8.370 nan 0.000 0.486 246 V N 0.466 120.323 119.914 -0.094 0.000 2.231 246 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 246 V C 2.641 178.627 176.094 -0.179 0.000 1.058 246 V CA 3.494 65.528 62.300 -0.444 0.000 1.022 246 V CB -1.300 30.237 31.823 -0.477 0.000 0.640 246 V HN 0.801 nan 8.190 nan 0.000 0.445 247 A N -0.716 122.109 122.820 0.009 0.000 1.908 247 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 247 A C 2.375 180.095 177.584 0.226 0.000 1.181 247 A CA 2.688 54.810 52.037 0.143 0.000 0.627 247 A CB -1.045 18.038 19.000 0.138 0.000 0.818 247 A HN 0.550 nan 8.150 nan 0.000 0.445 248 T N 0.234 114.922 114.554 0.224 0.000 2.708 248 T HA 0.001 4.349 4.350 -0.002 0.000 0.266 248 T C 2.262 177.117 174.700 0.258 0.000 1.037 248 T CA 1.662 63.906 62.100 0.240 0.000 1.146 248 T CB -0.508 68.532 68.868 0.286 0.000 0.865 248 T HN 0.603 nan 8.240 nan 0.000 0.435 249 A N 0.644 123.621 122.820 0.262 0.000 1.902 249 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 249 A C 2.113 179.963 177.584 0.443 0.000 1.181 249 A CA 1.623 53.865 52.037 0.341 0.000 0.623 249 A CB -1.085 18.157 19.000 0.404 0.000 0.818 249 A HN 0.559 nan 8.150 nan 0.000 0.443 250 Y N 0.831 121.337 120.300 0.343 0.000 2.128 250 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 250 Y C 2.686 178.733 175.900 0.246 0.000 1.154 250 Y CA 1.270 59.589 58.100 0.364 0.000 1.149 250 Y CB -0.805 37.820 38.460 0.275 0.000 0.976 250 Y HN 0.317 nan 8.280 nan 0.000 0.505 251 A N -0.066 122.815 122.820 0.100 0.000 1.917 251 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 251 A C 2.254 179.861 177.584 0.038 0.000 1.182 251 A CA 1.921 53.966 52.037 0.013 0.000 0.633 251 A CB -1.652 17.425 19.000 0.128 0.000 0.819 251 A HN 0.659 nan 8.150 nan 0.000 0.448 252 F N 0.448 120.407 119.950 0.015 0.000 2.146 252 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 252 F C 1.870 177.712 175.800 0.069 0.000 1.096 252 F CA 1.545 59.585 58.000 0.066 0.000 1.275 252 F CB -0.274 38.749 39.000 0.038 0.000 1.008 252 F HN 0.146 nan 8.300 nan 0.000 0.480 253 L N 0.202 121.379 121.223 -0.076 0.000 1.976 253 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 253 L C 2.553 179.290 176.870 -0.222 0.000 1.071 253 L CA 1.800 56.523 54.840 -0.195 0.000 0.746 253 L CB -0.941 41.107 42.059 -0.019 0.000 0.890 253 L HN 0.064 nan 8.230 nan 0.000 0.432 254 K N 0.288 120.480 120.400 -0.347 0.000 2.074 254 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 254 K C 2.308 178.768 176.600 -0.234 0.000 1.048 254 K CA 2.019 58.091 56.287 -0.359 0.000 0.926 254 K CB -0.629 31.461 32.500 -0.684 0.000 0.713 254 K HN 0.125 nan 8.250 nan 0.000 0.444 255 S N -0.965 114.594 115.700 -0.235 0.000 2.419 255 S HA -0.141 4.327 4.470 -0.002 0.000 0.233 255 S C 0.976 175.336 174.600 -0.400 0.000 1.016 255 S CA 1.283 59.326 58.200 -0.262 0.000 0.974 255 S CB -0.306 62.767 63.200 -0.211 0.000 0.786 255 S HN 0.595 nan 8.310 nan 0.000 0.492 256 H N -0.820 118.064 119.070 -0.311 0.000 2.592 256 H HA 0.405 4.959 4.556 -0.002 0.000 0.279 256 H C 1.294 176.526 175.328 -0.160 0.000 1.089 256 H CA 0.204 56.087 56.048 -0.275 0.000 1.150 256 H CB 0.441 29.921 29.762 -0.471 0.000 1.575 256 H HN 0.402 nan 8.280 nan 0.000 0.547 257 G N 0.852 109.625 108.800 -0.044 0.000 2.179 257 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 257 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 257 G C 0.607 175.569 174.900 0.104 0.000 1.010 257 G CA 0.452 45.560 45.100 0.013 0.000 0.736 257 G HN 0.272 nan 8.290 nan 0.000 0.513 258 L N 1.307 122.592 121.223 0.103 0.000 2.616 258 L HA 0.219 4.557 4.340 -0.002 0.000 0.229 258 L C 2.392 179.489 176.870 0.378 0.000 1.110 258 L CA 1.304 56.325 54.840 0.301 0.000 0.884 258 L CB 0.024 42.189 42.059 0.176 0.000 1.115 258 L HN 0.491 nan 8.230 nan 0.000 0.481 259 D N -0.074 120.428 120.400 0.171 0.000 2.144 259 D HA -0.292 4.347 4.640 -0.002 0.000 0.199 259 D C 1.577 177.971 176.300 0.157 0.000 0.984 259 D CA 1.046 55.163 54.000 0.195 0.000 0.834 259 D CB -0.092 40.798 40.800 0.149 0.000 0.955 259 D HN 0.484 nan 8.370 nan 0.000 0.465 260 E N -0.578 119.606 120.200 -0.027 0.000 2.267 260 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 260 E C 1.038 177.464 176.600 -0.291 0.000 0.998 260 E CA 0.736 57.003 56.400 -0.221 0.000 0.830 260 E CB -0.084 29.357 29.700 -0.432 0.000 0.751 260 E HN 0.423 nan 8.360 nan 0.000 0.491 261 Y N -1.629 118.701 120.300 0.051 0.000 2.462 261 Y HA 0.205 4.753 4.550 -0.002 0.000 0.261 261 Y C -0.014 175.699 175.900 -0.313 0.000 1.146 261 Y CA 0.002 58.004 58.100 -0.164 0.000 1.283 261 Y CB 0.424 38.723 38.460 -0.268 0.000 1.090 261 Y HN -0.107 nan 8.280 nan 0.000 0.526 262 F N -0.125 119.909 119.950 0.139 0.000 2.561 262 F HA 0.583 5.108 4.527 -0.002 0.000 0.321 262 F C 0.060 175.785 175.800 -0.125 0.000 1.065 262 F CA -1.305 56.735 58.000 0.067 0.000 0.934 262 F CB 1.787 40.798 39.000 0.018 0.000 1.215 262 F HN -0.416 nan 8.300 nan 0.000 0.471 263 K N 0.677 121.087 120.400 0.017 0.000 2.439 263 K HA 0.637 4.956 4.320 -0.002 0.000 0.260 263 K C -1.781 174.645 176.600 -0.289 0.000 1.032 263 K CA -0.930 55.246 56.287 -0.184 0.000 0.882 263 K CB 2.247 34.757 32.500 0.017 0.000 1.420 263 K HN 0.307 nan 8.250 nan 0.000 0.455 264 F N 0.683 120.746 119.950 0.188 0.000 2.450 264 F HA 0.320 4.846 4.527 -0.002 0.000 0.332 264 F C 0.257 176.127 175.800 0.118 0.000 1.093 264 F CA -0.874 57.223 58.000 0.161 0.000 1.003 264 F CB 1.143 40.236 39.000 0.154 0.000 1.151 264 F HN 0.368 nan 8.300 nan 0.000 0.474 265 N N 2.566 121.421 118.700 0.258 0.000 2.501 265 N HA 0.451 5.190 4.740 -0.002 0.000 0.245 265 N C -1.425 174.193 175.510 0.181 0.000 0.974 265 N CA -0.244 52.883 53.050 0.129 0.000 0.941 265 N CB 0.352 38.782 38.487 -0.095 0.000 1.122 265 N HN 0.417 nan 8.380 nan 0.000 0.507 266 I N 1.812 122.517 120.570 0.225 0.000 2.365 266 I HA 0.259 4.428 4.170 -0.002 0.000 0.291 266 I C 0.523 176.738 176.117 0.164 0.000 1.004 266 I CA -0.380 61.062 61.300 0.238 0.000 1.311 266 I CB 1.301 39.498 38.000 0.329 0.000 1.401 266 I HN 0.504 nan 8.210 nan 0.000 0.491 267 E N 4.879 125.068 120.200 -0.017 0.000 2.158 267 E HA 0.588 4.937 4.350 -0.002 0.000 0.271 267 E C 0.580 176.916 176.600 -0.440 0.000 0.911 267 E CA -0.506 55.712 56.400 -0.304 0.000 0.767 267 E CB 1.566 30.839 29.700 -0.712 0.000 1.120 267 E HN 0.717 nan 8.360 nan 0.000 0.405 268 A N 4.575 126.883 122.820 -0.852 0.000 1.869 268 A HA -0.302 4.016 4.320 -0.002 0.000 0.218 268 A C 1.883 179.221 177.584 -0.410 0.000 1.203 268 A CA 2.304 53.696 52.037 -1.076 0.000 0.638 268 A CB -0.872 17.459 19.000 -1.115 0.000 0.831 268 A HN 0.925 nan 8.150 nan 0.000 0.450 269 N N -1.902 116.614 118.700 -0.307 0.000 2.289 269 N HA -0.179 4.560 4.740 -0.002 0.000 0.184 269 N C 1.649 177.165 175.510 0.010 0.000 1.016 269 N CA 1.008 53.978 53.050 -0.133 0.000 0.872 269 N CB -0.185 38.240 38.487 -0.103 0.000 0.973 269 N HN 0.793 nan 8.380 nan 0.000 0.433 270 H N -0.711 118.276 119.070 -0.140 0.000 2.363 270 H HA 0.011 4.565 4.556 -0.002 0.000 0.301 270 H C 2.198 177.463 175.328 -0.105 0.000 1.074 270 H CA 0.686 56.664 56.048 -0.115 0.000 1.354 270 H CB 0.088 29.801 29.762 -0.083 0.000 1.397 270 H HN 0.301 nan 8.280 nan 0.000 0.516 271 A N 0.971 123.840 122.820 0.083 0.000 1.883 271 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 271 A C 2.565 180.181 177.584 0.054 0.000 1.186 271 A CA 2.379 54.489 52.037 0.122 0.000 0.624 271 A CB -1.109 18.015 19.000 0.206 0.000 0.822 271 A HN 0.579 nan 8.150 nan 0.000 0.444 272 T N -2.966 111.593 114.554 0.008 0.000 2.995 272 T HA 0.012 4.361 4.350 -0.002 0.000 0.269 272 T C 1.594 176.247 174.700 -0.078 0.000 1.091 272 T CA 1.275 63.361 62.100 -0.023 0.000 1.128 272 T CB -0.224 68.626 68.868 -0.029 0.000 0.891 272 T HN 0.089 nan 8.240 nan 0.000 0.492 273 L N 1.196 122.363 121.223 -0.095 0.000 2.240 273 L HA 0.470 4.809 4.340 -0.002 0.000 0.211 273 L C 2.583 179.337 176.870 -0.194 0.000 1.106 273 L CA 0.980 55.746 54.840 -0.123 0.000 0.793 273 L CB -0.843 41.150 42.059 -0.110 0.000 0.927 273 L HN 0.423 nan 8.230 nan 0.000 0.446 274 A N -1.371 121.275 122.820 -0.290 0.000 2.278 274 A HA 0.438 4.757 4.320 -0.002 0.000 0.212 274 A C 1.615 178.935 177.584 -0.439 0.000 1.213 274 A CA 0.545 52.307 52.037 -0.459 0.000 0.840 274 A CB -0.824 17.801 19.000 -0.626 0.000 0.866 274 A HN 0.585 nan 8.150 nan 0.000 0.489 275 G N -0.884 107.739 108.800 -0.296 0.000 2.136 275 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.242 275 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.242 275 G C -0.015 174.736 174.900 -0.249 0.000 0.989 275 G CA 0.379 45.335 45.100 -0.240 0.000 0.682 275 G HN 0.677 nan 8.290 nan 0.000 0.522 276 H N 0.150 119.200 119.070 -0.034 0.000 2.651 276 H HA 0.692 5.247 4.556 -0.002 0.000 0.353 276 H C 0.873 176.217 175.328 0.026 0.000 1.178 276 H CA 0.208 56.219 56.048 -0.062 0.000 1.224 276 H CB 1.154 30.891 29.762 -0.042 0.000 1.702 276 H HN 0.386 nan 8.280 nan 0.000 0.550 277 T N -1.579 113.104 114.554 0.215 0.000 2.899 277 T HA 0.066 4.414 4.350 -0.002 0.000 0.284 277 T C 1.243 176.134 174.700 0.319 0.000 1.004 277 T CA -0.617 61.609 62.100 0.210 0.000 1.043 277 T CB 0.742 69.710 68.868 0.166 0.000 1.013 277 T HN 0.344 nan 8.240 nan 0.000 0.518 278 F N 1.044 121.058 119.950 0.106 0.000 2.095 278 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 278 F C 2.588 178.455 175.800 0.112 0.000 1.104 278 F CA 1.757 59.823 58.000 0.109 0.000 1.232 278 F CB -0.977 38.081 39.000 0.096 0.000 0.987 278 F HN 0.874 nan 8.300 nan 0.000 0.475 279 Q N -0.944 118.924 119.800 0.114 0.000 2.061 279 Q HA -0.325 4.014 4.340 -0.002 0.000 0.204 279 Q C 2.321 178.335 176.000 0.023 0.000 0.984 279 Q CA 2.086 57.872 55.803 -0.029 0.000 0.846 279 Q CB -0.555 28.176 28.738 -0.013 0.000 0.902 279 Q HN 0.657 nan 8.270 nan 0.000 0.421 280 H N -0.133 118.952 119.070 0.025 0.000 2.319 280 H HA -0.190 4.365 4.556 -0.002 0.000 0.297 280 H C 1.899 177.207 175.328 -0.033 0.000 1.097 280 H CA 2.193 58.236 56.048 -0.009 0.000 1.285 280 H CB 0.035 29.793 29.762 -0.006 0.000 1.368 280 H HN 0.265 nan 8.280 nan 0.000 0.495 281 E N -0.366 119.918 120.200 0.139 0.000 2.106 281 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 281 E C 2.007 178.607 176.600 -0.000 0.000 0.984 281 E CA 0.688 57.145 56.400 0.094 0.000 0.806 281 E CB -0.229 29.619 29.700 0.247 0.000 0.750 281 E HN 0.376 nan 8.360 nan 0.000 0.458 282 L N 0.254 121.478 121.223 0.003 0.000 2.027 282 L HA -0.068 4.271 4.340 -0.002 0.000 0.206 282 L C 2.391 179.214 176.870 -0.078 0.000 1.074 282 L CA 1.559 56.373 54.840 -0.042 0.000 0.745 282 L CB -0.929 41.040 42.059 -0.149 0.000 0.898 282 L HN 0.066 nan 8.230 nan 0.000 0.433 283 R N -1.268 119.160 120.500 -0.120 0.000 2.083 283 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 283 R C 2.236 178.434 176.300 -0.168 0.000 1.137 283 R CA 1.398 57.417 56.100 -0.135 0.000 0.951 283 R CB -0.180 30.028 30.300 -0.154 0.000 0.851 283 R HN 0.132 nan 8.270 nan 0.000 0.434 284 M N -0.074 119.375 119.600 -0.253 0.000 2.065 284 M HA -0.124 4.355 4.480 -0.002 0.000 0.259 284 M C 2.318 178.525 176.300 -0.155 0.000 1.069 284 M CA 2.086 57.241 55.300 -0.242 0.000 1.110 284 M CB -1.272 31.151 32.600 -0.295 0.000 1.328 284 M HN 0.353 nan 8.290 nan 0.000 0.405 285 A N -0.365 122.390 122.820 -0.108 0.000 1.917 285 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 285 A C 2.371 179.975 177.584 0.035 0.000 1.182 285 A CA 2.146 54.197 52.037 0.023 0.000 0.633 285 A CB -0.787 18.279 19.000 0.110 0.000 0.819 285 A HN 0.495 nan 8.150 nan 0.000 0.448 286 R N -0.029 120.460 120.500 -0.019 0.000 2.070 286 R HA -0.133 4.205 4.340 -0.002 0.000 0.233 286 R C 2.200 178.470 176.300 -0.051 0.000 1.137 286 R CA 1.914 57.995 56.100 -0.032 0.000 0.945 286 R CB -0.518 29.747 30.300 -0.059 0.000 0.845 286 R HN 0.753 nan 8.270 nan 0.000 0.430 287 I N -1.445 119.077 120.570 -0.080 0.000 2.614 287 I HA -0.137 4.032 4.170 -0.002 0.000 0.258 287 I C 1.336 177.395 176.117 -0.097 0.000 1.189 287 I CA 1.004 62.251 61.300 -0.089 0.000 1.462 287 I CB -0.132 37.806 38.000 -0.104 0.000 1.092 287 I HN 0.087 nan 8.210 nan 0.000 0.442 288 L N 2.063 123.218 121.223 -0.112 0.000 2.478 288 L HA 0.268 4.607 4.340 -0.002 0.000 0.223 288 L C 1.783 178.621 176.870 -0.053 0.000 1.140 288 L CA 1.298 56.046 54.840 -0.154 0.000 0.842 288 L CB -1.000 40.919 42.059 -0.234 0.000 0.953 288 L HN 0.628 nan 8.230 nan 0.000 0.452 289 G N -0.247 108.544 108.800 -0.015 0.000 2.147 289 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.244 289 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.244 289 G C 0.695 175.627 174.900 0.054 0.000 1.005 289 G CA 0.480 45.586 45.100 0.010 0.000 0.713 289 G HN 0.447 nan 8.290 nan 0.000 0.515 290 K N -0.453 120.017 120.400 0.116 0.000 2.934 290 K HA 0.373 4.692 4.320 -0.002 0.000 0.210 290 K C 0.165 176.920 176.600 0.258 0.000 1.122 290 K CA -0.794 55.597 56.287 0.173 0.000 1.033 290 K CB 1.091 33.705 32.500 0.190 0.000 0.779 290 K HN 0.250 nan 8.250 nan 0.000 0.459 291 L N 1.888 123.214 121.223 0.172 0.000 2.404 291 L HA 0.230 4.569 4.340 -0.002 0.000 0.277 291 L C 0.995 177.974 176.870 0.182 0.000 1.184 291 L CA 0.330 55.275 54.840 0.176 0.000 1.013 291 L CB 0.077 42.190 42.059 0.089 0.000 1.318 291 L HN 0.328 nan 8.230 nan 0.000 0.435 292 G N 2.250 111.176 108.800 0.210 0.000 2.456 292 G HA2 0.056 4.014 3.960 -0.002 0.000 0.213 292 G HA3 0.056 4.014 3.960 -0.002 0.000 0.213 292 G C 0.406 175.440 174.900 0.224 0.000 1.215 292 G CA 0.757 45.966 45.100 0.181 0.000 0.805 292 G HN 0.592 nan 8.290 nan 0.000 0.537 293 S N -1.821 114.009 115.700 0.217 0.000 2.656 293 S HA 0.676 5.145 4.470 -0.002 0.000 0.273 293 S C -1.867 172.870 174.600 0.229 0.000 1.168 293 S CA -0.754 57.563 58.200 0.195 0.000 0.817 293 S CB 1.200 64.457 63.200 0.096 0.000 1.146 293 S HN 0.142 nan 8.310 nan 0.000 0.475 294 I N 1.942 122.620 120.570 0.181 0.000 2.582 294 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 294 I C -1.416 174.758 176.117 0.095 0.000 1.066 294 I CA -0.739 60.688 61.300 0.211 0.000 1.053 294 I CB 2.206 40.403 38.000 0.328 0.000 1.241 294 I HN 0.473 nan 8.210 nan 0.000 0.421 295 D N 5.371 125.818 120.400 0.080 0.000 2.396 295 D HA 0.366 5.004 4.640 -0.002 0.000 0.225 295 D C -0.009 176.229 176.300 -0.103 0.000 1.121 295 D CA -0.042 53.958 54.000 0.000 0.000 0.853 295 D CB 1.784 42.582 40.800 -0.003 0.000 1.043 295 D HN 0.542 nan 8.370 nan 0.000 0.500 296 A N 3.720 126.402 122.820 -0.230 0.000 2.671 296 A HA 0.379 4.698 4.320 -0.002 0.000 0.306 296 A C 0.366 177.885 177.584 -0.109 0.000 1.473 296 A CA -0.488 51.394 52.037 -0.259 0.000 1.155 296 A CB -0.518 17.959 19.000 -0.872 0.000 1.123 296 A HN 0.598 nan 8.150 nan 0.000 0.545 297 N N 0.913 119.565 118.700 -0.080 0.000 3.379 297 N HA 0.594 5.333 4.740 -0.002 0.000 0.350 297 N C -0.800 174.676 175.510 -0.057 0.000 1.553 297 N CA -0.772 52.234 53.050 -0.073 0.000 0.712 297 N CB 0.782 39.154 38.487 -0.191 0.000 1.880 297 N HN 0.461 nan 8.380 nan 0.000 0.648 298 Q N -0.510 119.239 119.800 -0.084 0.000 2.313 298 Q HA 0.520 4.859 4.340 -0.002 0.000 0.255 298 Q C -1.151 174.793 176.000 -0.094 0.000 0.944 298 Q CA -0.862 54.903 55.803 -0.064 0.000 0.881 298 Q CB 1.457 30.208 28.738 0.021 0.000 1.375 298 Q HN 0.876 nan 8.270 nan 0.000 0.422 299 G N 1.515 110.250 108.800 -0.109 0.000 2.557 299 G HA2 0.273 4.232 3.960 -0.002 0.000 0.292 299 G HA3 0.273 4.232 3.960 -0.002 0.000 0.292 299 G C -0.979 173.850 174.900 -0.118 0.000 1.237 299 G CA -0.225 44.802 45.100 -0.122 0.000 0.978 299 G HN 0.647 nan 8.290 nan 0.000 0.498 300 D N 0.069 120.365 120.400 -0.173 0.000 2.392 300 D HA 0.213 4.852 4.640 -0.002 0.000 0.228 300 D C 1.132 177.320 176.300 -0.187 0.000 1.074 300 D CA -0.638 53.259 54.000 -0.172 0.000 0.838 300 D CB 1.627 42.295 40.800 -0.220 0.000 1.067 300 D HN -0.033 nan 8.370 nan 0.000 0.511 301 L N 3.623 124.772 121.223 -0.124 0.000 2.353 301 L HA -0.030 4.308 4.340 -0.002 0.000 0.220 301 L C 1.991 178.790 176.870 -0.118 0.000 1.133 301 L CA 1.060 55.836 54.840 -0.106 0.000 0.798 301 L CB -0.332 41.688 42.059 -0.065 0.000 0.922 301 L HN 0.579 nan 8.230 nan 0.000 0.445 302 L N -1.096 120.046 121.223 -0.134 0.000 2.592 302 L HA 0.121 4.459 4.340 -0.002 0.000 0.227 302 L C 0.078 176.833 176.870 -0.191 0.000 1.127 302 L CA -0.024 54.741 54.840 -0.125 0.000 0.884 302 L CB 0.009 42.014 42.059 -0.090 0.000 1.065 302 L HN 0.068 nan 8.230 nan 0.000 0.457 303 L N -1.082 119.948 121.223 -0.321 0.000 2.346 303 L HA 0.448 4.787 4.340 -0.002 0.000 0.276 303 L C 1.058 177.648 176.870 -0.465 0.000 1.006 303 L CA -0.413 54.076 54.840 -0.585 0.000 0.817 303 L CB 1.699 43.082 42.059 -1.127 0.000 1.272 303 L HN -0.117 nan 8.230 nan 0.000 0.421 304 G N 1.487 110.135 108.800 -0.253 0.000 3.181 304 G HA2 0.095 4.053 3.960 -0.002 0.000 0.219 304 G HA3 0.095 4.053 3.960 -0.002 0.000 0.219 304 G C -0.403 174.576 174.900 0.132 0.000 1.182 304 G CA -0.142 44.952 45.100 -0.010 0.000 0.791 304 G HN 0.706 nan 8.290 nan 0.000 0.537 305 W N -0.196 121.102 121.300 -0.003 0.000 2.975 305 W HA 0.615 5.274 4.660 -0.002 0.000 0.342 305 W C -1.350 175.165 176.519 -0.007 0.000 1.168 305 W CA -1.938 55.404 57.345 -0.004 0.000 1.141 305 W CB 0.600 30.068 29.460 0.014 0.000 1.445 305 W HN -0.157 nan 8.180 nan 0.000 0.560 306 D N 1.350 121.882 120.400 0.220 0.000 2.382 306 D HA 0.073 4.712 4.640 -0.002 0.000 0.259 306 D C 1.414 177.807 176.300 0.155 0.000 1.224 306 D CA 0.294 54.358 54.000 0.107 0.000 0.894 306 D CB 1.077 41.948 40.800 0.118 0.000 1.127 306 D HN 0.569 nan 8.370 nan 0.000 0.487 307 T N -2.113 112.424 114.554 -0.028 0.000 3.035 307 T HA -0.078 4.270 4.350 -0.002 0.000 0.259 307 T C 0.413 175.091 174.700 -0.037 0.000 1.078 307 T CA -0.201 61.899 62.100 -0.001 0.000 1.132 307 T CB -0.113 68.685 68.868 -0.117 0.000 0.900 307 T HN 0.269 nan 8.240 nan 0.000 0.480 308 D N 1.911 122.256 120.400 -0.093 0.000 2.686 308 D HA -0.126 4.513 4.640 -0.002 0.000 0.235 308 D C -0.237 175.871 176.300 -0.321 0.000 1.160 308 D CA 0.656 54.535 54.000 -0.202 0.000 0.645 308 D CB -1.354 39.312 40.800 -0.225 0.000 1.039 308 D HN 0.684 nan 8.370 nan 0.000 0.423 309 Q N -0.963 118.699 119.800 -0.229 0.000 2.312 309 Q HA 0.454 4.793 4.340 -0.002 0.000 0.236 309 Q C 0.425 176.273 176.000 -0.253 0.000 0.965 309 Q CA -0.548 55.123 55.803 -0.220 0.000 0.894 309 Q CB 0.571 29.264 28.738 -0.075 0.000 1.225 309 Q HN 0.121 nan 8.270 nan 0.000 0.478 310 F N 2.805 122.726 119.950 -0.048 0.000 2.495 310 F HA 0.135 4.661 4.527 -0.002 0.000 0.365 310 F C -1.630 174.215 175.800 0.075 0.000 1.090 310 F CA -1.960 56.036 58.000 -0.005 0.000 1.235 310 F CB 0.298 39.240 39.000 -0.097 0.000 1.119 310 F HN 0.275 nan 8.300 nan 0.000 0.562 311 P HA 0.035 nan 4.420 nan 0.000 0.270 311 P C 0.055 177.511 177.300 0.260 0.000 1.242 311 P CA -0.001 63.287 63.100 0.313 0.000 0.768 311 P CB 0.476 32.481 31.700 0.510 0.000 0.820 312 T N -0.796 113.858 114.554 0.168 0.000 3.339 312 T HA 0.152 4.501 4.350 -0.002 0.000 0.292 312 T C 0.142 174.899 174.700 0.095 0.000 1.012 312 T CA -0.547 61.636 62.100 0.138 0.000 0.937 312 T CB -0.519 68.422 68.868 0.121 0.000 1.164 312 T HN 0.270 nan 8.240 nan 0.000 0.509 313 N N 1.819 120.563 118.700 0.073 0.000 2.483 313 N HA 0.213 4.952 4.740 -0.002 0.000 0.267 313 N C 1.337 176.842 175.510 -0.008 0.000 0.998 313 N CA -0.310 52.774 53.050 0.056 0.000 0.918 313 N CB 2.275 40.819 38.487 0.095 0.000 1.215 313 N HN 0.128 nan 8.380 nan 0.000 0.500 314 V N 2.872 122.733 119.914 -0.088 0.000 2.594 314 V HA -0.144 3.975 4.120 -0.002 0.000 0.253 314 V C 1.491 177.478 176.094 -0.179 0.000 1.069 314 V CA 1.131 63.321 62.300 -0.182 0.000 1.082 314 V CB -1.266 30.394 31.823 -0.271 0.000 0.680 314 V HN 0.499 nan 8.190 nan 0.000 0.469 315 Y N 1.663 121.936 120.300 -0.045 0.000 2.145 315 Y HA -0.119 4.430 4.550 -0.002 0.000 0.286 315 Y C 2.629 178.501 175.900 -0.047 0.000 1.145 315 Y CA 1.897 59.969 58.100 -0.047 0.000 1.148 315 Y CB -0.707 37.733 38.460 -0.034 0.000 0.981 315 Y HN 0.273 nan 8.280 nan 0.000 0.507 316 D N -0.816 119.663 120.400 0.132 0.000 2.097 316 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 316 D C 2.245 178.541 176.300 -0.006 0.000 0.984 316 D CA 2.215 56.278 54.000 0.104 0.000 0.826 316 D CB -0.704 40.189 40.800 0.154 0.000 0.973 316 D HN 0.451 nan 8.370 nan 0.000 0.460 317 T N -1.315 113.137 114.554 -0.171 0.000 2.788 317 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 317 T C 2.059 176.651 174.700 -0.180 0.000 1.044 317 T CA 1.619 63.457 62.100 -0.436 0.000 1.139 317 T CB -0.707 67.771 68.868 -0.651 0.000 0.867 317 T HN -0.041 nan 8.240 nan 0.000 0.454 318 T N 2.501 116.997 114.554 -0.097 0.000 2.674 318 T HA 0.049 4.398 4.350 -0.002 0.000 0.265 318 T C 1.799 176.493 174.700 -0.010 0.000 1.039 318 T CA 0.967 63.042 62.100 -0.041 0.000 1.150 318 T CB -0.391 68.447 68.868 -0.051 0.000 0.864 318 T HN 0.125 nan 8.240 nan 0.000 0.427 319 L N 1.179 122.385 121.223 -0.028 0.000 2.131 319 L HA 0.076 4.415 4.340 -0.002 0.000 0.210 319 L C 2.804 179.648 176.870 -0.043 0.000 1.092 319 L CA 1.351 56.166 54.840 -0.042 0.000 0.759 319 L CB -1.797 40.229 42.059 -0.056 0.000 0.903 319 L HN 0.238 nan 8.230 nan 0.000 0.435 320 A N -0.902 121.846 122.820 -0.120 0.000 1.845 320 A HA -0.202 4.117 4.320 -0.002 0.000 0.215 320 A C 2.224 179.772 177.584 -0.060 0.000 1.195 320 A CA 1.698 53.581 52.037 -0.256 0.000 0.616 320 A CB -0.405 18.421 19.000 -0.290 0.000 0.832 320 A HN 0.268 nan 8.150 nan 0.000 0.443 321 M N -1.751 117.882 119.600 0.055 0.000 2.213 321 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 321 M C 2.067 178.381 176.300 0.023 0.000 1.062 321 M CA 1.180 56.546 55.300 0.110 0.000 1.105 321 M CB -1.585 31.143 32.600 0.212 0.000 1.385 321 M HN 0.644 nan 8.290 nan 0.000 0.417 322 Y N 1.954 122.197 120.300 -0.094 0.000 2.151 322 Y HA -0.258 4.291 4.550 -0.002 0.000 0.284 322 Y C 2.145 177.973 175.900 -0.119 0.000 1.166 322 Y CA 1.845 59.873 58.100 -0.120 0.000 1.163 322 Y CB 0.001 38.386 38.460 -0.125 0.000 0.974 322 Y HN 0.247 nan 8.280 nan 0.000 0.511 323 E N -0.406 119.787 120.200 -0.012 0.000 2.072 323 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 323 E C 2.456 178.950 176.600 -0.177 0.000 0.985 323 E CA 1.386 57.727 56.400 -0.097 0.000 0.801 323 E CB -0.695 28.966 29.700 -0.066 0.000 0.750 323 E HN 0.449 nan 8.360 nan 0.000 0.452 324 V N 1.911 121.719 119.914 -0.177 0.000 2.261 324 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 324 V C 2.512 178.461 176.094 -0.242 0.000 1.047 324 V CA 1.500 63.641 62.300 -0.266 0.000 1.015 324 V CB -0.568 31.016 31.823 -0.398 0.000 0.642 324 V HN 0.166 nan 8.190 nan 0.000 0.446 325 I N -0.284 120.167 120.570 -0.198 0.000 2.151 325 I HA -0.255 3.914 4.170 -0.002 0.000 0.243 325 I C 2.591 178.575 176.117 -0.221 0.000 1.080 325 I CA 1.513 62.711 61.300 -0.170 0.000 1.339 325 I CB -0.458 37.423 38.000 -0.198 0.000 1.039 325 I HN 0.247 nan 8.210 nan 0.000 0.409 326 K N 0.785 120.988 120.400 -0.328 0.000 2.211 326 K HA -0.032 4.286 4.320 -0.002 0.000 0.203 326 K C 2.025 178.513 176.600 -0.185 0.000 1.050 326 K CA 1.306 57.411 56.287 -0.302 0.000 0.945 326 K CB -0.282 31.974 32.500 -0.408 0.000 0.732 326 K HN 0.343 nan 8.250 nan 0.000 0.451 327 A N 0.187 122.908 122.820 -0.165 0.000 2.119 327 A HA 0.179 4.498 4.320 -0.002 0.000 0.216 327 A C 1.387 178.916 177.584 -0.091 0.000 1.152 327 A CA 1.270 53.240 52.037 -0.113 0.000 0.708 327 A CB -0.063 18.874 19.000 -0.105 0.000 0.805 327 A HN 0.373 nan 8.150 nan 0.000 0.460 328 G N -2.785 105.955 108.800 -0.100 0.000 2.143 328 G HA2 0.366 4.325 3.960 -0.002 0.000 0.175 328 G HA3 0.366 4.325 3.960 -0.002 0.000 0.175 328 G C 1.196 176.069 174.900 -0.044 0.000 1.004 328 G CA 0.265 45.332 45.100 -0.056 0.000 0.671 328 G HN 2.272 nan 8.290 nan 0.000 0.512 329 G N -1.233 107.499 108.800 -0.112 0.000 2.828 329 G HA2 0.178 4.137 3.960 -0.002 0.000 0.463 329 G HA3 0.178 4.137 3.960 -0.002 0.000 0.463 329 G C -0.113 174.686 174.900 -0.168 0.000 1.394 329 G CA -0.172 44.834 45.100 -0.158 0.000 0.862 329 G HN 1.225 nan 8.290 nan 0.000 0.540 330 F N 0.362 120.332 119.950 0.033 0.000 2.450 330 F HA 0.546 5.072 4.527 -0.002 0.000 0.339 330 F C 1.826 177.625 175.800 -0.002 0.000 1.146 330 F CA 0.626 58.627 58.000 0.003 0.000 1.267 330 F CB 1.299 40.278 39.000 -0.036 0.000 1.178 330 F HN 0.574 nan 8.300 nan 0.000 0.585 331 T N 0.448 115.136 114.554 0.223 0.000 3.556 331 T HA 0.126 4.475 4.350 -0.002 0.000 0.204 331 T C 0.422 175.177 174.700 0.091 0.000 0.896 331 T CA -0.096 62.075 62.100 0.118 0.000 1.380 331 T CB 0.039 68.956 68.868 0.082 0.000 1.584 331 T HN 0.301 nan 8.240 nan 0.000 0.411 332 K N 1.739 122.188 120.400 0.081 0.000 3.000 332 K HA 0.571 4.890 4.320 -0.002 0.000 0.239 332 K C -0.113 176.513 176.600 0.044 0.000 1.269 332 K CA -0.479 55.840 56.287 0.053 0.000 1.220 332 K CB 0.627 33.161 32.500 0.056 0.000 1.645 332 K HN 0.468 nan 8.250 nan 0.000 0.423 333 G N -0.754 108.029 108.800 -0.029 0.000 2.606 333 G HA2 0.705 4.663 3.960 -0.002 0.000 0.300 333 G HA3 0.705 4.663 3.960 -0.002 0.000 0.300 333 G C -0.993 173.533 174.900 -0.623 0.000 1.360 333 G CA -0.361 44.656 45.100 -0.139 0.000 0.783 333 G HN 0.318 nan 8.290 nan 0.000 0.484 334 G N -1.809 106.460 108.800 -0.885 0.000 2.428 334 G HA2 0.491 4.450 3.960 -0.002 0.000 0.305 334 G HA3 0.491 4.450 3.960 -0.002 0.000 0.305 334 G C -1.532 172.831 174.900 -0.895 0.000 1.260 334 G CA -0.831 43.406 45.100 -1.438 0.000 0.853 334 G HN 0.840 nan 8.290 nan 0.000 0.480 335 L N 2.432 123.263 121.223 -0.654 0.000 2.397 335 L HA 0.315 4.654 4.340 -0.002 0.000 0.263 335 L C 0.633 177.270 176.870 -0.387 0.000 1.136 335 L CA -0.483 54.082 54.840 -0.458 0.000 1.019 335 L CB 0.393 42.161 42.059 -0.485 0.000 1.352 335 L HN 0.506 nan 8.230 nan 0.000 0.420 336 N N 2.236 120.779 118.700 -0.261 0.000 2.442 336 N HA 0.058 4.796 4.740 -0.002 0.000 0.265 336 N C -0.503 174.871 175.510 -0.227 0.000 1.138 336 N CA -0.495 52.454 53.050 -0.169 0.000 0.956 336 N CB 0.565 39.018 38.487 -0.056 0.000 1.067 336 N HN 0.233 nan 8.380 nan 0.000 0.474 337 F N 2.409 122.320 119.950 -0.065 0.000 2.679 337 F HA 0.029 4.555 4.527 -0.002 0.000 0.351 337 F C 1.026 176.727 175.800 -0.164 0.000 1.279 337 F CA -0.328 57.616 58.000 -0.094 0.000 1.227 337 F CB -0.229 38.743 39.000 -0.047 0.000 1.623 337 F HN 0.437 nan 8.300 nan 0.000 0.666 338 D N 2.617 123.013 120.400 -0.007 0.000 2.767 338 D HA 0.330 4.969 4.640 -0.002 0.000 0.231 338 D C -0.185 176.057 176.300 -0.097 0.000 1.105 338 D CA 0.231 54.287 54.000 0.094 0.000 1.024 338 D CB -0.190 40.751 40.800 0.235 0.000 1.123 338 D HN 0.396 nan 8.370 nan 0.000 0.470 339 A N 1.776 124.369 122.820 -0.379 0.000 2.532 339 A HA 0.813 5.131 4.320 -0.002 0.000 0.290 339 A C -0.789 176.097 177.584 -1.164 0.000 1.143 339 A CA -0.866 50.660 52.037 -0.852 0.000 0.728 339 A CB 1.623 19.987 19.000 -1.060 0.000 1.317 339 A HN 0.299 nan 8.150 nan 0.000 0.414 340 K N -0.528 119.187 120.400 -1.141 0.000 2.536 340 K HA 0.705 5.023 4.320 -0.002 0.000 0.269 340 K C -0.557 175.838 176.600 -0.341 0.000 0.965 340 K CA -0.733 55.164 56.287 -0.649 0.000 0.860 340 K CB 1.564 33.777 32.500 -0.478 0.000 1.423 340 K HN 1.109 nan 8.250 nan 0.000 0.438 341 V N -0.379 119.549 119.914 0.023 0.000 2.924 341 V HA 0.369 4.488 4.120 -0.002 0.000 0.305 341 V C 0.126 176.262 176.094 0.070 0.000 1.073 341 V CA -0.861 61.528 62.300 0.148 0.000 1.098 341 V CB 0.422 32.342 31.823 0.161 0.000 1.000 341 V HN 0.687 nan 8.190 nan 0.000 0.484 342 R N 2.077 122.631 120.500 0.089 0.000 2.734 342 R HA 0.152 4.491 4.340 -0.002 0.000 0.266 342 R C 1.486 177.847 176.300 0.102 0.000 1.044 342 R CA 0.214 56.364 56.100 0.083 0.000 1.128 342 R CB -0.239 30.112 30.300 0.085 0.000 1.010 342 R HN 0.919 nan 8.270 nan 0.000 0.461 343 R N 1.636 122.196 120.500 0.099 0.000 2.117 343 R HA -0.185 4.154 4.340 -0.002 0.000 0.243 343 R C 1.564 177.942 176.300 0.129 0.000 1.143 343 R CA 2.120 58.283 56.100 0.104 0.000 0.968 343 R CB -0.160 30.191 30.300 0.084 0.000 0.863 343 R HN 0.701 nan 8.270 nan 0.000 0.444 344 A N -0.411 122.486 122.820 0.128 0.000 2.119 344 A HA 0.061 4.380 4.320 -0.002 0.000 0.216 344 A C 1.004 178.746 177.584 0.263 0.000 1.152 344 A CA 0.636 52.775 52.037 0.170 0.000 0.708 344 A CB 0.221 19.290 19.000 0.115 0.000 0.805 344 A HN 0.248 nan 8.150 nan 0.000 0.460 345 S N 0.716 116.525 115.700 0.182 0.000 4.120 345 S HA 0.229 4.697 4.470 -0.002 0.000 0.196 345 S C 0.530 175.209 174.600 0.132 0.000 1.447 345 S CA -0.330 57.944 58.200 0.124 0.000 0.939 345 S CB -0.787 62.465 63.200 0.086 0.000 1.496 345 S HN 0.701 nan 8.310 nan 0.000 0.460 346 Y N 0.490 120.809 120.300 0.032 0.000 2.482 346 Y HA 0.401 4.949 4.550 -0.002 0.000 0.270 346 Y C 0.263 176.177 175.900 0.023 0.000 1.152 346 Y CA -0.719 57.398 58.100 0.028 0.000 1.292 346 Y CB -0.176 38.299 38.460 0.025 0.000 1.070 346 Y HN 0.074 nan 8.280 nan 0.000 0.528 347 K N 0.701 120.791 120.400 -0.516 0.000 2.154 347 K HA 0.212 4.531 4.320 -0.002 0.000 0.264 347 K C 1.021 177.542 176.600 -0.131 0.000 1.008 347 K CA 0.000 56.045 56.287 -0.404 0.000 0.937 347 K CB 2.346 34.583 32.500 -0.439 0.000 1.002 347 K HN 0.008 nan 8.250 nan 0.000 0.469 348 V N 2.176 122.061 119.914 -0.047 0.000 2.453 348 V HA -0.266 3.852 4.120 -0.002 0.000 0.252 348 V C 2.214 178.383 176.094 0.126 0.000 1.068 348 V CA 1.890 64.229 62.300 0.066 0.000 1.070 348 V CB -0.733 31.202 31.823 0.187 0.000 0.664 348 V HN 0.801 nan 8.190 nan 0.000 0.461 349 E N -0.244 119.994 120.200 0.063 0.000 2.208 349 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 349 E C 1.490 178.120 176.600 0.049 0.000 0.988 349 E CA 1.153 57.596 56.400 0.070 0.000 0.828 349 E CB -0.499 29.180 29.700 -0.035 0.000 0.763 349 E HN 0.574 nan 8.360 nan 0.000 0.478 350 D N 1.335 121.729 120.400 -0.010 0.000 2.178 350 D HA -0.039 4.600 4.640 -0.002 0.000 0.202 350 D C 2.204 178.479 176.300 -0.041 0.000 0.974 350 D CA 0.415 54.396 54.000 -0.031 0.000 0.841 350 D CB -0.093 40.689 40.800 -0.030 0.000 0.953 350 D HN 0.187 nan 8.370 nan 0.000 0.478 351 L N -0.260 120.944 121.223 -0.031 0.000 2.046 351 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 351 L C 2.316 179.082 176.870 -0.174 0.000 1.077 351 L CA 1.030 55.819 54.840 -0.084 0.000 0.747 351 L CB -0.272 41.668 42.059 -0.198 0.000 0.896 351 L HN -0.027 nan 8.230 nan 0.000 0.432 352 F N -0.272 119.593 119.950 -0.142 0.000 2.098 352 F HA -0.184 4.342 4.527 -0.002 0.000 0.294 352 F C 2.377 177.992 175.800 -0.308 0.000 1.107 352 F CA 1.272 59.094 58.000 -0.298 0.000 1.234 352 F CB -0.398 38.392 39.000 -0.350 0.000 1.002 352 F HN -0.103 nan 8.300 nan 0.000 0.472 353 I N -0.084 120.436 120.570 -0.083 0.000 2.151 353 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 353 I C 2.740 178.678 176.117 -0.298 0.000 1.080 353 I CA 1.639 62.840 61.300 -0.164 0.000 1.339 353 I CB -1.199 36.733 38.000 -0.113 0.000 1.039 353 I HN 0.245 nan 8.210 nan 0.000 0.409 354 G N -0.303 108.241 108.800 -0.427 0.000 2.459 354 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 354 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 354 G C 1.363 175.400 174.900 -1.438 0.000 1.183 354 G CA 1.035 45.570 45.100 -0.940 0.000 0.776 354 G HN 0.395 nan 8.290 nan 0.000 0.552 355 H N 0.033 118.341 119.070 -1.271 0.000 2.421 355 H HA 0.100 4.655 4.556 -0.002 0.000 0.298 355 H C 2.575 177.471 175.328 -0.720 0.000 1.087 355 H CA 1.147 56.539 56.048 -1.094 0.000 1.330 355 H CB -0.049 29.278 29.762 -0.725 0.000 1.388 355 H HN 0.334 nan 8.280 nan 0.000 0.526 356 I N -0.105 120.261 120.570 -0.341 0.000 2.202 356 I HA -0.264 3.904 4.170 -0.002 0.000 0.242 356 I C 2.616 178.685 176.117 -0.081 0.000 1.091 356 I CA 0.915 62.125 61.300 -0.151 0.000 1.368 356 I CB -0.360 37.480 38.000 -0.266 0.000 1.058 356 I HN 0.317 nan 8.210 nan 0.000 0.410 357 A N 1.001 123.723 122.820 -0.163 0.000 1.892 357 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 357 A C 2.427 180.041 177.584 0.050 0.000 1.188 357 A CA 2.185 54.198 52.037 -0.041 0.000 0.631 357 A CB -1.554 17.407 19.000 -0.066 0.000 0.822 357 A HN 0.478 nan 8.150 nan 0.000 0.447 358 G N -0.937 107.822 108.800 -0.067 0.000 2.418 358 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 358 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 358 G C 1.633 176.727 174.900 0.323 0.000 1.158 358 G CA 1.264 46.497 45.100 0.222 0.000 0.771 358 G HN 0.483 nan 8.290 nan 0.000 0.545 359 M N 0.331 119.882 119.600 -0.081 0.000 2.132 359 M HA 0.024 4.503 4.480 -0.002 0.000 0.263 359 M C 2.111 178.557 176.300 0.243 0.000 1.065 359 M CA 1.232 56.377 55.300 -0.258 0.000 1.122 359 M CB -0.173 32.079 32.600 -0.580 0.000 1.365 359 M HN 0.022 nan 8.290 nan 0.000 0.411 360 D N 0.015 120.625 120.400 0.349 0.000 2.084 360 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 360 D C 2.012 178.673 176.300 0.602 0.000 0.990 360 D CA 1.756 56.084 54.000 0.548 0.000 0.826 360 D CB -0.456 40.602 40.800 0.430 0.000 0.971 360 D HN 0.268 nan 8.370 nan 0.000 0.453 361 T N 0.163 114.985 114.554 0.447 0.000 2.684 361 T HA -0.167 4.181 4.350 -0.002 0.000 0.267 361 T C 1.885 176.733 174.700 0.246 0.000 1.036 361 T CA 0.852 63.127 62.100 0.292 0.000 1.148 361 T CB -0.513 68.488 68.868 0.221 0.000 0.863 361 T HN 0.088 nan 8.240 nan 0.000 0.436 362 F N 1.282 121.442 119.950 0.349 0.000 2.234 362 F HA 0.098 4.624 4.527 -0.002 0.000 0.299 362 F C 2.518 178.546 175.800 0.380 0.000 1.087 362 F CA 0.664 58.894 58.000 0.383 0.000 1.340 362 F CB -0.487 38.821 39.000 0.514 0.000 1.031 362 F HN 0.125 nan 8.300 nan 0.000 0.500 363 A N -0.185 122.982 122.820 0.579 0.000 1.855 363 A HA -0.162 4.157 4.320 -0.002 0.000 0.215 363 A C 2.063 179.889 177.584 0.402 0.000 1.191 363 A CA 1.522 53.852 52.037 0.489 0.000 0.613 363 A CB -1.148 18.193 19.000 0.568 0.000 0.829 363 A HN 0.317 nan 8.150 nan 0.000 0.442 364 L N 0.393 121.792 121.223 0.294 0.000 2.012 364 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 364 L C 2.382 179.282 176.870 0.050 0.000 1.073 364 L CA 2.550 57.421 54.840 0.052 0.000 0.748 364 L CB -1.254 40.612 42.059 -0.320 0.000 0.891 364 L HN 0.313 nan 8.230 nan 0.000 0.431 365 G N -1.216 107.619 108.800 0.058 0.000 2.440 365 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.218 365 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.218 365 G C 1.604 176.560 174.900 0.094 0.000 1.154 365 G CA 0.906 46.015 45.100 0.015 0.000 0.767 365 G HN 0.510 nan 8.290 nan 0.000 0.552 366 F N 1.653 121.654 119.950 0.083 0.000 2.126 366 F HA -0.040 4.486 4.527 -0.002 0.000 0.299 366 F C 2.626 178.475 175.800 0.081 0.000 1.096 366 F CA 1.943 59.996 58.000 0.089 0.000 1.255 366 F CB -0.033 39.027 39.000 0.099 0.000 0.997 366 F HN 0.067 nan 8.300 nan 0.000 0.479 367 K N -0.169 120.284 120.400 0.088 0.000 2.097 367 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 367 K C 2.015 178.618 176.600 0.005 0.000 1.050 367 K CA 1.446 57.745 56.287 0.019 0.000 0.938 367 K CB -0.443 32.133 32.500 0.126 0.000 0.718 367 K HN 0.203 nan 8.250 nan 0.000 0.442 368 V N 1.522 121.437 119.914 0.002 0.000 2.295 368 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 368 V C 2.372 178.472 176.094 0.010 0.000 1.049 368 V CA 2.078 64.390 62.300 0.021 0.000 1.024 368 V CB -0.678 31.137 31.823 -0.013 0.000 0.648 368 V HN 0.344 nan 8.190 nan 0.000 0.447 369 A N -1.096 121.701 122.820 -0.038 0.000 1.933 369 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 369 A C 2.156 179.681 177.584 -0.099 0.000 1.175 369 A CA 1.889 53.913 52.037 -0.022 0.000 0.628 369 A CB -0.755 18.234 19.000 -0.018 0.000 0.814 369 A HN 0.613 nan 8.150 nan 0.000 0.444 370 Y N 0.524 120.606 120.300 -0.362 0.000 2.181 370 Y HA -0.186 4.363 4.550 -0.002 0.000 0.288 370 Y C 2.364 178.169 175.900 -0.158 0.000 1.146 370 Y CA 2.168 60.038 58.100 -0.382 0.000 1.164 370 Y CB -0.137 37.995 38.460 -0.548 0.000 0.982 370 Y HN 0.206 nan 8.280 nan 0.000 0.515 371 K N -0.071 120.303 120.400 -0.043 0.000 2.001 371 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 371 K C 2.136 178.748 176.600 0.019 0.000 1.048 371 K CA 1.585 57.889 56.287 0.029 0.000 0.932 371 K CB -0.526 32.106 32.500 0.220 0.000 0.715 371 K HN 0.347 nan 8.250 nan 0.000 0.437 372 L N 0.764 121.954 121.223 -0.055 0.000 2.021 372 L HA -0.275 4.064 4.340 -0.002 0.000 0.215 372 L C 2.399 179.196 176.870 -0.122 0.000 1.074 372 L CA 1.334 56.016 54.840 -0.265 0.000 0.760 372 L CB -0.603 41.336 42.059 -0.201 0.000 0.889 372 L HN 0.022 nan 8.230 nan 0.000 0.433 373 V N -0.516 119.329 119.914 -0.115 0.000 2.427 373 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 373 V C 2.474 178.439 176.094 -0.216 0.000 1.051 373 V CA 1.780 63.974 62.300 -0.177 0.000 1.048 373 V CB -0.478 31.163 31.823 -0.304 0.000 0.666 373 V HN 0.421 nan 8.190 nan 0.000 0.456 374 K N 0.251 120.475 120.400 -0.293 0.000 1.991 374 K HA -0.179 4.139 4.320 -0.002 0.000 0.207 374 K C 1.788 178.320 176.600 -0.112 0.000 1.045 374 K CA 1.795 57.923 56.287 -0.265 0.000 0.937 374 K CB -0.218 32.058 32.500 -0.373 0.000 0.720 374 K HN 0.356 nan 8.250 nan 0.000 0.438 375 D N -0.201 120.175 120.400 -0.040 0.000 2.309 375 D HA -0.046 4.593 4.640 -0.002 0.000 0.212 375 D C 0.921 177.226 176.300 0.008 0.000 0.968 375 D CA 1.258 55.277 54.000 0.032 0.000 0.882 375 D CB -0.235 40.667 40.800 0.171 0.000 0.918 375 D HN 0.581 nan 8.370 nan 0.000 0.503 376 G N 0.546 109.325 108.800 -0.034 0.000 2.233 376 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.270 376 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.270 376 G C 1.227 176.127 174.900 -0.000 0.000 1.011 376 G CA 0.648 45.736 45.100 -0.021 0.000 0.762 376 G HN 0.405 nan 8.290 nan 0.000 0.511 377 V N -0.042 119.851 119.914 -0.035 0.000 2.287 377 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 377 V C 2.703 178.796 176.094 -0.001 0.000 1.053 377 V CA 2.781 65.066 62.300 -0.026 0.000 1.027 377 V CB -0.220 31.527 31.823 -0.126 0.000 0.646 377 V HN 0.559 nan 8.190 nan 0.000 0.447 378 L N -0.436 120.757 121.223 -0.050 0.000 2.072 378 L HA -0.091 4.248 4.340 -0.002 0.000 0.205 378 L C 2.377 179.318 176.870 0.119 0.000 1.079 378 L CA 1.774 56.617 54.840 0.005 0.000 0.752 378 L CB -0.863 41.140 42.059 -0.093 0.000 0.906 378 L HN 0.312 nan 8.230 nan 0.000 0.436 379 D N 0.366 120.821 120.400 0.092 0.000 2.178 379 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 379 D C 2.154 178.508 176.300 0.089 0.000 0.980 379 D CA 1.124 55.176 54.000 0.085 0.000 0.842 379 D CB 0.011 40.837 40.800 0.042 0.000 0.948 379 D HN 0.235 nan 8.370 nan 0.000 0.472 380 K N -0.407 120.051 120.400 0.098 0.000 2.031 380 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 380 K C 1.971 178.642 176.600 0.119 0.000 1.049 380 K CA 0.509 56.852 56.287 0.093 0.000 0.939 380 K CB -0.305 32.249 32.500 0.091 0.000 0.717 380 K HN 0.074 nan 8.250 nan 0.000 0.438 381 F N 1.869 121.856 119.950 0.061 0.000 2.120 381 F HA -0.229 4.296 4.527 -0.003 0.000 0.300 381 F C 1.798 177.660 175.800 0.104 0.000 1.095 381 F CA 1.452 59.500 58.000 0.081 0.000 1.249 381 F CB -0.099 38.952 39.000 0.085 0.000 0.995 381 F HN -0.062 nan 8.300 nan 0.000 0.480 382 I N 0.246 120.922 120.570 0.177 0.000 2.252 382 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 382 I C 2.513 178.714 176.117 0.141 0.000 1.102 382 I CA 1.732 63.145 61.300 0.187 0.000 1.385 382 I CB -0.630 37.504 38.000 0.223 0.000 1.064 382 I HN 0.285 nan 8.210 nan 0.000 0.414 383 E N 1.372 121.612 120.200 0.067 0.000 2.085 383 E HA -0.290 4.059 4.350 -0.002 0.000 0.194 383 E C 2.140 178.758 176.600 0.031 0.000 0.994 383 E CA 1.911 58.341 56.400 0.050 0.000 0.801 383 E CB 0.069 29.785 29.700 0.028 0.000 0.743 383 E HN 0.556 nan 8.360 nan 0.000 0.453 384 E N 1.784 121.953 120.200 -0.051 0.000 2.107 384 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 384 E C 1.817 178.320 176.600 -0.161 0.000 0.982 384 E CA 1.264 57.601 56.400 -0.104 0.000 0.809 384 E CB -0.637 28.976 29.700 -0.145 0.000 0.756 384 E HN 0.308 nan 8.360 nan 0.000 0.459 385 K N -1.162 119.066 120.400 -0.287 0.000 2.097 385 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 385 K C 0.818 177.280 176.600 -0.230 0.000 1.049 385 K CA 1.512 57.581 56.287 -0.362 0.000 0.933 385 K CB -0.200 31.983 32.500 -0.527 0.000 0.717 385 K HN 0.518 nan 8.250 nan 0.000 0.442 386 Y N 0.271 120.557 120.300 -0.023 0.000 2.625 386 Y HA 0.233 4.783 4.550 -0.001 0.000 0.285 386 Y C 1.688 177.683 175.900 0.157 0.000 1.168 386 Y CA -0.378 57.799 58.100 0.128 0.000 1.250 386 Y CB 0.159 38.672 38.460 0.089 0.000 1.130 386 Y HN 0.019 nan 8.280 nan 0.000 0.526 387 R N 0.757 121.347 120.500 0.150 0.000 2.113 387 R HA -0.224 4.115 4.340 -0.002 0.000 0.244 387 R C 2.266 178.597 176.300 0.050 0.000 1.142 387 R CA 2.076 58.222 56.100 0.078 0.000 0.953 387 R CB -0.231 30.073 30.300 0.006 0.000 0.860 387 R HN 0.442 nan 8.270 nan 0.000 0.438 388 S N -0.697 114.988 115.700 -0.025 0.000 2.493 388 S HA -0.121 4.347 4.470 -0.002 0.000 0.243 388 S C 1.389 175.822 174.600 -0.278 0.000 0.991 388 S CA 0.842 58.936 58.200 -0.177 0.000 0.957 388 S CB -0.353 62.669 63.200 -0.296 0.000 0.756 388 S HN 0.331 nan 8.310 nan 0.000 0.521 389 F N 1.591 121.555 119.950 0.023 0.000 2.797 389 F HA 0.355 4.881 4.527 -0.003 0.000 0.302 389 F C 2.763 178.565 175.800 0.004 0.000 1.130 389 F CA 0.419 58.430 58.000 0.019 0.000 1.387 389 F CB -0.315 38.715 39.000 0.051 0.000 1.107 389 F HN 0.346 nan 8.300 nan 0.000 0.577 390 R N 0.497 121.064 120.500 0.110 0.000 2.123 390 R HA 0.175 4.513 4.340 -0.002 0.000 0.209 390 R C 0.898 177.206 176.300 0.014 0.000 1.078 390 R CA 0.654 56.791 56.100 0.062 0.000 1.028 390 R CB -0.805 29.527 30.300 0.052 0.000 0.939 390 R HN 0.286 nan 8.270 nan 0.000 0.463 391 E N -0.886 119.306 120.200 -0.015 0.000 2.351 391 E HA 0.444 4.793 4.350 -0.002 0.000 0.255 391 E C 0.894 177.456 176.600 -0.063 0.000 1.188 391 E CA -0.250 56.130 56.400 -0.033 0.000 0.940 391 E CB 0.770 30.449 29.700 -0.036 0.000 1.094 391 E HN 0.545 nan 8.360 nan 0.000 0.474 392 G N 1.060 109.826 108.800 -0.057 0.000 2.616 392 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.361 392 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.361 392 G C 0.884 175.705 174.900 -0.131 0.000 1.361 392 G CA 0.731 45.783 45.100 -0.081 0.000 0.969 392 G HN 0.594 nan 8.290 nan 0.000 0.528 393 I N 1.904 122.332 120.570 -0.237 0.000 2.423 393 I HA 0.020 4.188 4.170 -0.002 0.000 0.254 393 I C 2.816 178.790 176.117 -0.239 0.000 1.151 393 I CA 2.601 63.703 61.300 -0.331 0.000 1.421 393 I CB -0.869 36.667 38.000 -0.774 0.000 1.079 393 I HN 0.691 nan 8.210 nan 0.000 0.431 394 G N 0.006 108.652 108.800 -0.256 0.000 2.529 394 G HA2 -0.420 3.538 3.960 -0.002 0.000 0.219 394 G HA3 -0.420 3.538 3.960 -0.002 0.000 0.219 394 G C 1.892 176.799 174.900 0.011 0.000 1.177 394 G CA 1.630 46.591 45.100 -0.232 0.000 0.773 394 G HN 0.503 nan 8.290 nan 0.000 0.573 395 R N 0.508 121.006 120.500 -0.003 0.000 2.092 395 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 395 R C 2.191 178.504 176.300 0.023 0.000 1.119 395 R CA 2.017 58.139 56.100 0.037 0.000 0.970 395 R CB -1.324 28.985 30.300 0.014 0.000 0.864 395 R HN 0.416 nan 8.270 nan 0.000 0.440 396 D N 0.583 120.973 120.400 -0.016 0.000 2.123 396 D HA -0.100 4.538 4.640 -0.002 0.000 0.196 396 D C 1.946 178.252 176.300 0.010 0.000 0.992 396 D CA 1.487 55.477 54.000 -0.016 0.000 0.833 396 D CB -0.164 40.605 40.800 -0.052 0.000 0.954 396 D HN 0.518 nan 8.370 nan 0.000 0.455 397 I N 0.472 121.058 120.570 0.026 0.000 2.113 397 I HA -0.262 3.907 4.170 -0.002 0.000 0.238 397 I C 2.517 178.687 176.117 0.087 0.000 1.070 397 I CA 0.755 62.101 61.300 0.076 0.000 1.332 397 I CB -0.317 37.769 38.000 0.143 0.000 1.044 397 I HN -0.112 nan 8.210 nan 0.000 0.402 398 V N 1.088 121.072 119.914 0.117 0.000 2.287 398 V HA -0.325 3.793 4.120 -0.002 0.000 0.248 398 V C 2.979 179.095 176.094 0.037 0.000 1.053 398 V CA 2.603 64.948 62.300 0.076 0.000 1.027 398 V CB -1.476 30.400 31.823 0.089 0.000 0.646 398 V HN 0.648 nan 8.190 nan 0.000 0.447 399 E N -0.662 119.557 120.200 0.032 0.000 2.204 399 E HA 0.110 4.458 4.350 -0.002 0.000 0.194 399 E C 1.907 178.514 176.600 0.012 0.000 0.989 399 E CA 1.621 58.030 56.400 0.016 0.000 0.824 399 E CB -0.695 29.012 29.700 0.012 0.000 0.756 399 E HN 1.354 nan 8.360 nan 0.000 0.477 400 G N -2.267 106.543 108.800 0.017 0.000 2.131 400 G HA2 0.019 3.977 3.960 -0.002 0.000 0.201 400 G HA3 0.019 3.977 3.960 -0.002 0.000 0.201 400 G C 1.121 176.025 174.900 0.008 0.000 1.000 400 G CA 1.054 46.161 45.100 0.011 0.000 0.680 400 G HN 1.290 nan 8.290 nan 0.000 0.514 401 K N -0.758 119.647 120.400 0.009 0.000 2.305 401 K HA 0.714 5.033 4.320 -0.002 0.000 0.199 401 K C 1.263 177.869 176.600 0.010 0.000 1.047 401 K CA 1.430 57.720 56.287 0.006 0.000 0.976 401 K CB 0.317 32.817 32.500 0.001 0.000 0.765 401 K HN 0.972 nan 8.250 nan 0.000 0.474 402 V N 2.459 122.383 119.914 0.016 0.000 2.863 402 V HA 0.432 4.551 4.120 -0.002 0.000 0.307 402 V C -0.611 175.510 176.094 0.046 0.000 1.061 402 V CA -0.632 61.686 62.300 0.030 0.000 1.024 402 V CB 1.606 33.446 31.823 0.027 0.000 1.049 402 V HN 0.776 nan 8.190 nan 0.000 0.471 403 D N 0.501 120.946 120.400 0.075 0.000 2.636 403 D HA 0.321 4.959 4.640 -0.002 0.000 0.275 403 D C 0.474 176.918 176.300 0.239 0.000 1.130 403 D CA -0.735 53.319 54.000 0.090 0.000 1.031 403 D CB 0.619 41.440 40.800 0.035 0.000 1.451 403 D HN 0.126 nan 8.370 nan 0.000 0.505 404 F N 0.518 120.483 119.950 0.025 0.000 2.126 404 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 404 F C 2.137 177.956 175.800 0.033 0.000 1.096 404 F CA 1.307 59.324 58.000 0.030 0.000 1.255 404 F CB -0.724 38.292 39.000 0.026 0.000 0.997 404 F HN 0.467 nan 8.300 nan 0.000 0.479 405 E N 0.057 120.395 120.200 0.231 0.000 2.051 405 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 405 E C 2.488 179.152 176.600 0.107 0.000 0.991 405 E CA 1.863 58.343 56.400 0.134 0.000 0.799 405 E CB -0.297 29.462 29.700 0.098 0.000 0.748 405 E HN 0.398 nan 8.360 nan 0.000 0.449 406 K N 1.200 121.663 120.400 0.105 0.000 2.147 406 K HA -0.082 4.236 4.320 -0.002 0.000 0.205 406 K C 1.930 178.599 176.600 0.116 0.000 1.049 406 K CA 1.197 57.540 56.287 0.092 0.000 0.936 406 K CB -0.939 31.603 32.500 0.070 0.000 0.722 406 K HN 0.063 nan 8.250 nan 0.000 0.446 407 L N 0.030 121.329 121.223 0.126 0.000 2.109 407 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 407 L C 2.883 179.826 176.870 0.121 0.000 1.086 407 L CA 1.523 56.440 54.840 0.129 0.000 0.760 407 L CB -0.096 42.032 42.059 0.115 0.000 0.910 407 L HN 0.609 nan 8.230 nan 0.000 0.437 408 E N 0.509 120.755 120.200 0.076 0.000 2.077 408 E HA -0.261 4.087 4.350 -0.002 0.000 0.193 408 E C 2.222 178.851 176.600 0.049 0.000 0.989 408 E CA 1.610 58.033 56.400 0.037 0.000 0.800 408 E CB 0.129 29.843 29.700 0.023 0.000 0.746 408 E HN 0.489 nan 8.360 nan 0.000 0.452 409 E N 0.612 120.855 120.200 0.070 0.000 2.038 409 E HA -0.265 4.083 4.350 -0.002 0.000 0.195 409 E C 1.689 178.329 176.600 0.067 0.000 1.000 409 E CA 1.577 58.013 56.400 0.060 0.000 0.803 409 E CB -1.373 28.369 29.700 0.069 0.000 0.750 409 E HN 0.598 nan 8.360 nan 0.000 0.448 410 Y N -0.164 120.135 120.300 -0.002 0.000 2.207 410 Y HA -0.108 4.441 4.550 -0.002 0.000 0.287 410 Y C 2.172 178.062 175.900 -0.017 0.000 1.156 410 Y CA 2.070 60.165 58.100 -0.009 0.000 1.182 410 Y CB 0.123 38.578 38.460 -0.008 0.000 0.979 410 Y HN 0.266 nan 8.280 nan 0.000 0.521 411 I N -0.318 120.231 120.570 -0.035 0.000 3.854 411 I HA -0.023 4.145 4.170 -0.002 0.000 0.312 411 I C 2.665 178.721 176.117 -0.101 0.000 1.273 411 I CA 0.981 62.213 61.300 -0.114 0.000 1.298 411 I CB -0.953 37.082 38.000 0.058 0.000 1.071 411 I HN 0.303 nan 8.210 nan 0.000 0.428 412 I N 0.278 120.809 120.570 -0.064 0.000 2.227 412 I HA -0.312 3.856 4.170 -0.002 0.000 0.250 412 I C 1.738 177.817 176.117 -0.064 0.000 1.087 412 I CA 2.587 63.857 61.300 -0.051 0.000 1.352 412 I CB -0.840 37.140 38.000 -0.034 0.000 1.043 412 I HN 0.227 nan 8.210 nan 0.000 0.425 413 D N -0.166 120.180 120.400 -0.091 0.000 2.441 413 D HA 0.265 4.903 4.640 -0.002 0.000 0.210 413 D C 1.157 177.398 176.300 -0.098 0.000 1.102 413 D CA 0.814 54.764 54.000 -0.083 0.000 0.840 413 D CB 0.052 40.806 40.800 -0.076 0.000 0.990 413 D HN 0.733 nan 8.370 nan 0.000 0.505 414 K N 1.575 121.894 120.400 -0.134 0.000 2.436 414 K HA 0.305 4.623 4.320 -0.002 0.000 0.282 414 K C 0.948 177.499 176.600 -0.082 0.000 1.044 414 K CA 0.649 56.857 56.287 -0.131 0.000 1.028 414 K CB -0.692 31.701 32.500 -0.179 0.000 0.919 414 K HN 0.289 nan 8.250 nan 0.000 0.474 415 E N 1.435 121.595 120.200 -0.067 0.000 2.011 415 E HA 0.030 4.379 4.350 -0.002 0.000 0.191 415 E C 1.013 177.589 176.600 -0.040 0.000 0.980 415 E CA 1.526 57.898 56.400 -0.047 0.000 0.814 415 E CB -0.288 29.387 29.700 -0.041 0.000 0.775 415 E HN 0.737 nan 8.360 nan 0.000 0.454 416 T N 0.088 114.619 114.554 -0.039 0.000 2.859 416 T HA 0.661 5.010 4.350 -0.002 0.000 0.281 416 T C -0.184 174.498 174.700 -0.031 0.000 1.005 416 T CA -0.289 61.793 62.100 -0.030 0.000 1.025 416 T CB 1.281 70.134 68.868 -0.026 0.000 0.977 416 T HN 0.315 nan 8.240 nan 0.000 0.458 417 I N 2.072 122.628 120.570 -0.024 0.000 2.406 417 I HA 0.517 4.686 4.170 -0.002 0.000 0.290 417 I C 0.572 176.677 176.117 -0.019 0.000 0.999 417 I CA -0.945 60.343 61.300 -0.020 0.000 1.124 417 I CB 1.428 39.420 38.000 -0.013 0.000 1.289 417 I HN 0.751 nan 8.210 nan 0.000 0.441 418 E N 7.642 127.829 120.200 -0.021 0.000 2.259 418 E HA 0.680 5.029 4.350 -0.002 0.000 0.281 418 E C -1.098 175.487 176.600 -0.026 0.000 1.027 418 E CA -0.347 56.040 56.400 -0.022 0.000 0.838 418 E CB 1.373 31.058 29.700 -0.024 0.000 1.066 418 E HN 0.572 nan 8.360 nan 0.000 0.401 419 L N 2.803 124.013 121.223 -0.022 0.000 2.362 419 L HA 0.618 4.957 4.340 -0.002 0.000 0.271 419 L C -2.070 174.786 176.870 -0.024 0.000 1.002 419 L CA -1.960 52.865 54.840 -0.025 0.000 0.818 419 L CB 2.261 44.310 42.059 -0.015 0.000 1.298 419 L HN 0.572 nan 8.230 nan 0.000 0.420 420 P HA 0.270 nan 4.420 nan 0.000 0.281 420 P C -0.597 176.709 177.300 0.011 0.000 1.249 420 P CA -0.453 62.633 63.100 -0.024 0.000 0.810 420 P CB 1.200 32.861 31.700 -0.066 0.000 1.008 421 S N -0.313 115.412 115.700 0.041 0.000 2.584 421 S HA 0.305 4.774 4.470 -0.002 0.000 0.270 421 S C 1.560 176.239 174.600 0.132 0.000 1.346 421 S CA 0.123 58.363 58.200 0.067 0.000 1.018 421 S CB 0.258 63.496 63.200 0.064 0.000 0.899 421 S HN 0.597 nan 8.310 nan 0.000 0.542 422 G N 1.018 109.889 108.800 0.119 0.000 2.539 422 G HA2 0.057 4.016 3.960 -0.002 0.000 0.215 422 G HA3 0.057 4.016 3.960 -0.002 0.000 0.215 422 G C 0.417 175.417 174.900 0.166 0.000 1.141 422 G CA 0.025 45.222 45.100 0.161 0.000 0.806 422 G HN 0.763 nan 8.290 nan 0.000 0.533 423 K N -0.422 120.040 120.400 0.104 0.000 3.274 423 K HA -0.269 4.050 4.320 -0.002 0.000 0.300 423 K C 1.472 178.051 176.600 -0.036 0.000 1.230 423 K CA 1.170 57.486 56.287 0.048 0.000 0.884 423 K CB -1.629 30.900 32.500 0.048 0.000 1.242 423 K HN 0.648 nan 8.250 nan 0.000 0.467 424 Q N 1.117 120.894 119.800 -0.037 0.000 2.077 424 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 424 Q C 1.249 177.210 176.000 -0.065 0.000 0.989 424 Q CA 2.401 58.162 55.803 -0.071 0.000 0.853 424 Q CB 0.072 28.787 28.738 -0.040 0.000 0.907 424 Q HN 0.446 nan 8.270 nan 0.000 0.418 425 E N -0.503 119.687 120.200 -0.017 0.000 2.118 425 E HA -0.206 4.142 4.350 -0.002 0.000 0.195 425 E C 1.494 178.104 176.600 0.016 0.000 0.992 425 E CA 1.352 57.748 56.400 -0.005 0.000 0.804 425 E CB -0.384 29.327 29.700 0.017 0.000 0.741 425 E HN 0.485 nan 8.360 nan 0.000 0.458 426 Y N 0.735 120.978 120.300 -0.094 0.000 2.109 426 Y HA -0.166 4.382 4.550 -0.002 0.000 0.285 426 Y C 1.732 177.552 175.900 -0.134 0.000 1.131 426 Y CA 1.093 59.134 58.100 -0.099 0.000 1.121 426 Y CB -0.410 37.987 38.460 -0.105 0.000 0.987 426 Y HN -0.027 nan 8.280 nan 0.000 0.495 427 L N 1.009 121.980 121.223 -0.419 0.000 2.081 427 L HA -0.239 4.099 4.340 -0.002 0.000 0.212 427 L C 2.304 178.962 176.870 -0.352 0.000 1.080 427 L CA 1.907 56.444 54.840 -0.506 0.000 0.754 427 L CB -1.551 40.253 42.059 -0.425 0.000 0.893 427 L HN 0.400 nan 8.230 nan 0.000 0.433 428 E N -0.566 119.494 120.200 -0.233 0.000 2.072 428 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 428 E C 2.226 178.752 176.600 -0.123 0.000 0.985 428 E CA 1.432 57.736 56.400 -0.160 0.000 0.801 428 E CB -0.059 29.566 29.700 -0.126 0.000 0.750 428 E HN 0.602 nan 8.360 nan 0.000 0.452 429 S N 1.132 116.754 115.700 -0.131 0.000 2.399 429 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 429 S C 2.091 176.633 174.600 -0.096 0.000 1.022 429 S CA 0.634 58.788 58.200 -0.077 0.000 0.983 429 S CB -0.473 62.705 63.200 -0.037 0.000 0.803 429 S HN 0.164 nan 8.310 nan 0.000 0.480 430 L N 0.209 121.295 121.223 -0.227 0.000 2.012 430 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 430 L C 2.546 179.401 176.870 -0.025 0.000 1.073 430 L CA 1.305 56.043 54.840 -0.170 0.000 0.748 430 L CB -0.601 41.239 42.059 -0.365 0.000 0.891 430 L HN 0.286 nan 8.230 nan 0.000 0.431 431 I N 0.146 120.666 120.570 -0.084 0.000 2.248 431 I HA -0.336 3.832 4.170 -0.002 0.000 0.248 431 I C 2.104 178.264 176.117 0.072 0.000 1.107 431 I CA 1.675 62.965 61.300 -0.018 0.000 1.373 431 I CB -0.583 37.413 38.000 -0.008 0.000 1.055 431 I HN 0.281 nan 8.210 nan 0.000 0.418 432 N N -0.690 118.058 118.700 0.080 0.000 2.142 432 N HA -0.150 4.588 4.740 -0.002 0.000 0.186 432 N C 1.932 177.470 175.510 0.046 0.000 1.023 432 N CA 1.311 54.409 53.050 0.079 0.000 0.852 432 N CB -0.055 38.482 38.487 0.083 0.000 0.998 432 N HN 0.220 nan 8.380 nan 0.000 0.424 433 S N 0.090 115.825 115.700 0.060 0.000 2.368 433 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 433 S C 1.487 176.081 174.600 -0.010 0.000 1.030 433 S CA 0.997 59.212 58.200 0.026 0.000 0.999 433 S CB -0.309 62.911 63.200 0.034 0.000 0.844 433 S HN 0.368 nan 8.310 nan 0.000 0.459 434 Y N 1.411 121.674 120.300 -0.062 0.000 2.352 434 Y HA 0.087 4.636 4.550 -0.002 0.000 0.292 434 Y C 1.975 177.833 175.900 -0.070 0.000 1.136 434 Y CA 0.208 58.272 58.100 -0.061 0.000 1.227 434 Y CB -0.446 37.973 38.460 -0.069 0.000 0.991 434 Y HN 0.232 nan 8.280 nan 0.000 0.545 435 I N -1.442 119.152 120.570 0.041 0.000 2.252 435 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 435 I C 2.061 178.139 176.117 -0.065 0.000 1.102 435 I CA 0.933 62.202 61.300 -0.053 0.000 1.385 435 I CB -0.502 37.421 38.000 -0.128 0.000 1.064 435 I HN -0.006 nan 8.210 nan 0.000 0.414 436 V N 0.818 120.700 119.914 -0.054 0.000 2.358 436 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 436 V C 2.448 178.500 176.094 -0.069 0.000 1.047 436 V CA 1.720 63.987 62.300 -0.055 0.000 1.035 436 V CB -0.669 31.129 31.823 -0.042 0.000 0.658 436 V HN 0.355 nan 8.190 nan 0.000 0.452 437 K N -0.012 120.320 120.400 -0.113 0.000 2.020 437 K HA -0.198 4.120 4.320 -0.002 0.000 0.212 437 K C 2.238 178.787 176.600 -0.085 0.000 1.050 437 K CA 2.166 58.365 56.287 -0.146 0.000 0.929 437 K CB -0.540 31.773 32.500 -0.311 0.000 0.714 437 K HN 0.513 nan 8.250 nan 0.000 0.443 438 T N 1.709 116.225 114.554 -0.063 0.000 2.746 438 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 438 T C 1.924 176.617 174.700 -0.012 0.000 1.039 438 T CA 1.185 63.273 62.100 -0.020 0.000 1.142 438 T CB -0.223 68.642 68.868 -0.005 0.000 0.866 438 T HN 0.152 nan 8.240 nan 0.000 0.444 439 I N 0.871 121.420 120.570 -0.034 0.000 2.264 439 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 439 I C 2.163 178.292 176.117 0.020 0.000 1.111 439 I CA 1.222 62.512 61.300 -0.016 0.000 1.382 439 I CB -0.393 37.585 38.000 -0.037 0.000 1.060 439 I HN 0.225 nan 8.210 nan 0.000 0.418 440 L N 0.058 121.282 121.223 0.003 0.000 2.201 440 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 440 L C 1.761 178.646 176.870 0.026 0.000 1.105 440 L CA 1.194 56.041 54.840 0.012 0.000 0.775 440 L CB -0.463 41.591 42.059 -0.009 0.000 0.913 440 L HN 0.290 nan 8.230 nan 0.000 0.440 441 E N -0.328 119.889 120.200 0.028 0.000 2.465 441 E HA 0.076 4.424 4.350 -0.002 0.000 0.191 441 E C -0.162 176.482 176.600 0.074 0.000 1.053 441 E CA -0.337 56.089 56.400 0.043 0.000 0.869 441 E CB 0.450 30.171 29.700 0.035 0.000 0.977 441 E HN 0.145 nan 8.360 nan 0.000 0.483 442 L N 1.440 122.719 121.223 0.093 0.000 2.371 442 L HA 0.255 4.594 4.340 -0.002 0.000 0.272 442 L C 0.831 177.803 176.870 0.170 0.000 1.124 442 L CA 0.435 55.367 54.840 0.153 0.000 0.816 442 L CB 0.550 42.722 42.059 0.189 0.000 1.129 442 L HN 0.008 nan 8.230 nan 0.000 0.448 443 R N 0.000 120.635 120.500 0.225 0.000 2.786 443 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 443 R CA 0.000 56.239 56.100 0.232 0.000 0.921 443 R CB 0.000 30.447 30.300 0.245 0.000 0.687 443 R HN 0.000 nan 8.270 nan 0.000 0.535