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 3hot_1_A DATA FIRST_RESID 5 DATA SEQUENCE VPNKEQTRTV LIFCFHLKKT AAESHRMLVE AFGEQVPTVK TCERWFQRFK DATA SEQUENCE SGDFDVDDKE HGKPPKRYED AELQALLDED DAQTQKQLAE QLEVSQQAVS DATA SEQUENCE NRLREMGKIQ KVGRWVPHEL NERQMERRKN TcEILLSRYK RKSFLHRIVT DATA SEQUENCE GDEKWIFFVN PKRKKSYVDP GQPATSTARP NRFGKKTMLC VWWDQSGVIY DATA SEQUENCE YELLKPGETV NAARYQQQLI NLNRALQRKR PEYXXXQHRV IFLHDNAPSH DATA SEQUENCE TARAVRDTLE TLNWEVLPHA AYSPDLAPSD YHLFASMGHA LAEQRFDSYE DATA SEQUENCE SVKKWLDEWF AAKDDEFYWR GIHKLPERWE KcVASDGKYF E 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.915 176.094 -0.298 0.000 1.182 5 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 5 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 6 P HA 0.702 nan 4.420 nan 0.000 0.295 6 P C -1.686 175.467 177.300 -0.246 0.000 1.303 6 P CA -0.658 62.128 63.100 -0.523 0.000 0.907 6 P CB 2.136 33.461 31.700 -0.625 0.000 1.322 7 N N -0.553 118.030 118.700 -0.196 0.000 2.405 7 N HA 0.086 4.825 4.740 -0.001 0.000 0.274 7 N C 0.193 175.679 175.510 -0.040 0.000 1.170 7 N CA -0.461 52.536 53.050 -0.088 0.000 0.848 7 N CB 1.694 40.142 38.487 -0.066 0.000 1.629 7 N HN 0.072 nan 8.380 nan 0.000 0.481 8 K N 1.067 121.472 120.400 0.008 0.000 2.515 8 K HA -0.095 4.224 4.320 -0.001 0.000 0.196 8 K C 1.148 177.795 176.600 0.078 0.000 1.038 8 K CA 0.797 57.121 56.287 0.061 0.000 0.967 8 K CB 0.133 32.684 32.500 0.085 0.000 0.780 8 K HN 0.739 nan 8.250 nan 0.000 0.483 9 E N 0.961 121.186 120.200 0.042 0.000 2.079 9 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 9 E C 1.650 178.251 176.600 0.003 0.000 0.961 9 E CA 0.243 56.664 56.400 0.035 0.000 0.823 9 E CB 0.156 29.876 29.700 0.033 0.000 0.789 9 E HN 0.167 nan 8.360 nan 0.000 0.459 10 Q N 0.328 120.121 119.800 -0.013 0.000 2.133 10 Q HA -0.182 4.157 4.340 -0.001 0.000 0.208 10 Q C 2.201 178.194 176.000 -0.013 0.000 0.991 10 Q CA 2.504 58.291 55.803 -0.027 0.000 0.867 10 Q CB -0.293 28.402 28.738 -0.070 0.000 0.911 10 Q HN 0.278 nan 8.270 nan 0.000 0.417 11 T N 0.483 115.029 114.554 -0.014 0.000 2.607 11 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 11 T C 1.668 176.383 174.700 0.025 0.000 1.049 11 T CA 1.594 63.715 62.100 0.035 0.000 1.162 11 T CB -0.283 68.622 68.868 0.062 0.000 0.863 11 T HN 0.307 nan 8.240 nan 0.000 0.424 12 R N 0.683 121.154 120.500 -0.048 0.000 2.103 12 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 12 R C 2.232 178.450 176.300 -0.137 0.000 1.142 12 R CA 2.128 58.069 56.100 -0.265 0.000 0.960 12 R CB -1.117 28.913 30.300 -0.449 0.000 0.858 12 R HN 0.378 nan 8.270 nan 0.000 0.439 13 T N 1.197 115.725 114.554 -0.044 0.000 2.607 13 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 13 T C 1.996 176.737 174.700 0.068 0.000 1.049 13 T CA 1.943 64.053 62.100 0.017 0.000 1.162 13 T CB -0.442 68.442 68.868 0.026 0.000 0.863 13 T HN 0.093 nan 8.240 nan 0.000 0.424 14 V N 1.401 121.373 119.914 0.098 0.000 2.277 14 V HA -0.222 3.897 4.120 -0.001 0.000 0.253 14 V C 2.507 178.740 176.094 0.232 0.000 1.067 14 V CA 1.779 64.192 62.300 0.188 0.000 1.047 14 V CB -0.713 31.249 31.823 0.232 0.000 0.649 14 V HN 0.401 nan 8.190 nan 0.000 0.447 15 L N -1.128 120.183 121.223 0.147 0.000 2.191 15 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 15 L C 2.177 179.010 176.870 -0.063 0.000 1.103 15 L CA 1.364 56.298 54.840 0.156 0.000 0.769 15 L CB -0.367 41.827 42.059 0.224 0.000 0.908 15 L HN 0.297 nan 8.230 nan 0.000 0.438 16 I N -1.563 118.897 120.570 -0.184 0.000 2.252 16 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 16 I C 2.319 178.425 176.117 -0.018 0.000 1.102 16 I CA 1.259 62.334 61.300 -0.375 0.000 1.385 16 I CB -0.286 37.638 38.000 -0.127 0.000 1.064 16 I HN 0.174 nan 8.210 nan 0.000 0.414 17 F N 1.317 121.270 119.950 0.006 0.000 2.031 17 F HA -0.288 4.238 4.527 -0.001 0.000 0.295 17 F C 2.649 178.479 175.800 0.051 0.000 1.133 17 F CA 1.579 59.620 58.000 0.070 0.000 1.188 17 F CB -0.802 38.232 39.000 0.057 0.000 0.974 17 F HN 0.052 nan 8.300 nan 0.000 0.473 18 C N 0.598 119.921 119.300 0.039 0.000 2.398 18 C HA -0.219 4.240 4.460 -0.001 0.000 0.282 18 C C 2.615 177.613 174.990 0.014 0.000 1.275 18 C CA 1.158 60.164 59.018 -0.019 0.000 1.797 18 C CB -2.093 25.757 27.740 0.183 0.000 1.991 18 C HN 0.672 nan 8.230 nan 0.000 0.505 19 F N 0.822 120.626 119.950 -0.242 0.000 2.094 19 F HA -0.029 4.497 4.527 -0.001 0.000 0.291 19 F C 2.485 178.013 175.800 -0.452 0.000 1.109 19 F CA 1.631 59.348 58.000 -0.472 0.000 1.221 19 F CB -0.957 37.490 39.000 -0.921 0.000 1.014 19 F HN 0.303 nan 8.300 nan 0.000 0.473 20 H N 0.185 119.007 119.070 -0.413 0.000 2.568 20 H HA 0.004 4.559 4.556 -0.001 0.000 0.281 20 H C 1.333 176.416 175.328 -0.408 0.000 1.028 20 H CA 0.760 56.538 56.048 -0.451 0.000 1.199 20 H CB -0.237 29.371 29.762 -0.256 0.000 1.352 20 H HN 0.260 nan 8.280 nan 0.000 0.605 21 L N -0.010 121.013 121.223 -0.333 0.000 2.700 21 L HA 0.103 4.443 4.340 -0.001 0.000 0.234 21 L C 0.948 177.683 176.870 -0.225 0.000 1.156 21 L CA 0.218 54.881 54.840 -0.295 0.000 0.946 21 L CB 0.235 42.067 42.059 -0.378 0.000 1.216 21 L HN -0.066 nan 8.230 nan 0.000 0.493 22 K N 0.898 121.125 120.400 -0.288 0.000 3.257 22 K HA -0.214 4.105 4.320 -0.001 0.000 0.270 22 K C -0.425 176.121 176.600 -0.091 0.000 0.984 22 K CA 0.709 56.859 56.287 -0.228 0.000 0.739 22 K CB -0.829 31.570 32.500 -0.169 0.000 1.351 22 K HN 0.314 nan 8.250 nan 0.000 0.463 23 K N 0.649 121.039 120.400 -0.017 0.000 2.259 23 K HA 0.231 4.550 4.320 -0.001 0.000 0.252 23 K C 0.423 177.222 176.600 0.331 0.000 0.936 23 K CA -0.597 55.758 56.287 0.112 0.000 0.810 23 K CB 1.496 34.045 32.500 0.080 0.000 1.143 23 K HN 0.199 nan 8.250 nan 0.000 0.427 24 T N -0.845 113.863 114.554 0.258 0.000 2.795 24 T HA 0.092 4.441 4.350 -0.001 0.000 0.314 24 T C 1.471 176.246 174.700 0.126 0.000 1.069 24 T CA -0.187 62.092 62.100 0.298 0.000 1.071 24 T CB 1.060 70.009 68.868 0.136 0.000 0.988 24 T HN 0.632 nan 8.240 nan 0.000 0.543 25 A N 1.725 124.431 122.820 -0.190 0.000 1.873 25 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 25 A C 2.671 180.137 177.584 -0.196 0.000 1.193 25 A CA 2.250 53.919 52.037 -0.613 0.000 0.629 25 A CB -1.652 17.028 19.000 -0.532 0.000 0.826 25 A HN 1.252 nan 8.150 nan 0.000 0.447 26 A N -0.398 122.377 122.820 -0.074 0.000 1.842 26 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 26 A C 1.962 179.578 177.584 0.052 0.000 1.206 26 A CA 2.312 54.352 52.037 0.005 0.000 0.630 26 A CB -0.836 18.170 19.000 0.010 0.000 0.839 26 A HN 0.554 nan 8.150 nan 0.000 0.447 27 E N -0.242 119.986 120.200 0.046 0.000 2.331 27 E HA -0.089 4.261 4.350 -0.001 0.000 0.199 27 E C 2.036 178.670 176.600 0.057 0.000 1.008 27 E CA 1.129 57.560 56.400 0.051 0.000 0.843 27 E CB -0.190 29.537 29.700 0.045 0.000 0.761 27 E HN 0.511 nan 8.360 nan 0.000 0.507 28 S N -1.287 114.452 115.700 0.064 0.000 2.362 28 S HA -0.113 4.356 4.470 -0.001 0.000 0.221 28 S C 1.590 176.241 174.600 0.084 0.000 1.032 28 S CA 0.989 59.238 58.200 0.081 0.000 0.973 28 S CB -0.356 62.896 63.200 0.086 0.000 0.849 28 S HN 0.555 nan 8.310 nan 0.000 0.465 29 H N 1.676 120.738 119.070 -0.013 0.000 2.353 29 H HA 0.078 4.633 4.556 -0.001 0.000 0.300 29 H C 2.101 177.443 175.328 0.025 0.000 1.090 29 H CA 1.699 57.753 56.048 0.009 0.000 1.327 29 H CB 0.012 29.765 29.762 -0.015 0.000 1.383 29 H HN 0.176 nan 8.280 nan 0.000 0.508 30 R N -0.435 120.058 120.500 -0.012 0.000 2.189 30 R HA -0.062 4.277 4.340 -0.001 0.000 0.218 30 R C 2.197 178.449 176.300 -0.080 0.000 1.074 30 R CA 0.963 57.023 56.100 -0.067 0.000 0.991 30 R CB 0.003 30.317 30.300 0.024 0.000 0.883 30 R HN 0.419 nan 8.270 nan 0.000 0.457 31 M N 0.315 119.886 119.600 -0.049 0.000 2.084 31 M HA -0.188 4.291 4.480 -0.001 0.000 0.259 31 M C 2.172 178.409 176.300 -0.105 0.000 1.072 31 M CA 1.487 56.756 55.300 -0.052 0.000 1.107 31 M CB -0.818 31.782 32.600 -0.000 0.000 1.299 31 M HN 0.115 nan 8.290 nan 0.000 0.413 32 L N 0.224 121.400 121.223 -0.079 0.000 2.010 32 L HA -0.196 4.143 4.340 -0.001 0.000 0.219 32 L C 2.576 179.403 176.870 -0.071 0.000 1.077 32 L CA 1.544 56.364 54.840 -0.034 0.000 0.773 32 L CB -1.256 40.820 42.059 0.028 0.000 0.892 32 L HN 0.108 nan 8.230 nan 0.000 0.436 33 V N -0.196 119.619 119.914 -0.165 0.000 2.490 33 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 33 V C 2.523 178.573 176.094 -0.073 0.000 1.061 33 V CA 1.959 64.184 62.300 -0.124 0.000 1.064 33 V CB -0.341 31.361 31.823 -0.201 0.000 0.670 33 V HN 0.797 nan 8.190 nan 0.000 0.461 34 E N -0.152 119.989 120.200 -0.100 0.000 2.170 34 E HA 0.024 4.373 4.350 -0.001 0.000 0.191 34 E C 2.002 178.523 176.600 -0.133 0.000 0.981 34 E CA 1.098 57.446 56.400 -0.087 0.000 0.830 34 E CB -0.359 29.297 29.700 -0.073 0.000 0.775 34 E HN 0.497 nan 8.360 nan 0.000 0.470 35 A N 0.311 122.982 122.820 -0.249 0.000 1.874 35 A HA 0.066 4.385 4.320 -0.001 0.000 0.214 35 A C 1.543 178.878 177.584 -0.414 0.000 1.189 35 A CA 0.906 52.671 52.037 -0.453 0.000 0.615 35 A CB -0.391 18.120 19.000 -0.815 0.000 0.830 35 A HN 0.315 nan 8.150 nan 0.000 0.443 36 F N -1.299 118.642 119.950 -0.015 0.000 2.602 36 F HA 0.456 4.982 4.527 -0.001 0.000 0.284 36 F C 1.409 177.202 175.800 -0.011 0.000 1.111 36 F CA 0.329 58.322 58.000 -0.011 0.000 1.405 36 F CB -0.210 38.785 39.000 -0.008 0.000 1.121 36 F HN 0.473 nan 8.300 nan 0.000 0.603 37 G N 0.327 109.208 108.800 0.136 0.000 2.541 37 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 37 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 37 G C 0.164 175.105 174.900 0.068 0.000 1.286 37 G CA -0.301 44.846 45.100 0.078 0.000 0.894 37 G HN -0.000 nan 8.290 nan 0.000 0.575 38 E N -0.188 120.040 120.200 0.046 0.000 2.219 38 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 38 E C 1.598 178.233 176.600 0.057 0.000 0.998 38 E CA 1.828 58.255 56.400 0.045 0.000 0.818 38 E CB -0.080 29.644 29.700 0.041 0.000 0.741 38 E HN 0.554 nan 8.360 nan 0.000 0.477 39 Q N -0.086 119.747 119.800 0.056 0.000 2.402 39 Q HA 0.395 4.734 4.340 -0.001 0.000 0.238 39 Q C -1.249 174.788 176.000 0.061 0.000 1.126 39 Q CA -0.164 55.670 55.803 0.052 0.000 0.904 39 Q CB 1.410 30.169 28.738 0.035 0.000 1.357 39 Q HN -0.039 nan 8.270 nan 0.000 0.491 40 V N 3.334 123.296 119.914 0.080 0.000 2.915 40 V HA 0.304 4.423 4.120 -0.001 0.000 0.282 40 V C -2.464 173.719 176.094 0.148 0.000 1.445 40 V CA -1.826 60.534 62.300 0.100 0.000 0.953 40 V CB 2.071 33.959 31.823 0.109 0.000 1.140 40 V HN 0.525 nan 8.190 nan 0.000 0.440 41 P HA 0.048 nan 4.420 nan 0.000 0.274 41 P C -0.194 177.230 177.300 0.208 0.000 1.209 41 P CA 0.412 63.612 63.100 0.166 0.000 0.790 41 P CB 0.093 31.909 31.700 0.192 0.000 0.834 42 T N -0.361 114.257 114.554 0.106 0.000 2.898 42 T HA 0.033 4.382 4.350 -0.001 0.000 0.301 42 T C 1.452 176.084 174.700 -0.115 0.000 1.049 42 T CA -0.599 61.502 62.100 0.001 0.000 1.095 42 T CB 0.870 69.714 68.868 -0.040 0.000 0.976 42 T HN 0.285 nan 8.240 nan 0.000 0.539 43 V N 1.907 121.512 119.914 -0.516 0.000 2.277 43 V HA -0.294 3.825 4.120 -0.001 0.000 0.253 43 V C 2.603 178.574 176.094 -0.205 0.000 1.067 43 V CA 2.619 64.617 62.300 -0.503 0.000 1.047 43 V CB -0.643 30.839 31.823 -0.568 0.000 0.649 43 V HN 0.946 nan 8.190 nan 0.000 0.447 44 K N -0.476 119.828 120.400 -0.159 0.000 2.127 44 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 44 K C 2.058 178.609 176.600 -0.082 0.000 1.047 44 K CA 2.567 58.793 56.287 -0.103 0.000 0.927 44 K CB -0.819 31.630 32.500 -0.086 0.000 0.716 44 K HN 0.557 nan 8.250 nan 0.000 0.450 45 T N -0.450 114.073 114.554 -0.051 0.000 2.995 45 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 45 T C 1.699 176.441 174.700 0.070 0.000 1.091 45 T CA 1.121 63.206 62.100 -0.025 0.000 1.128 45 T CB -0.268 68.619 68.868 0.032 0.000 0.891 45 T HN 0.360 nan 8.240 nan 0.000 0.492 46 C N 1.178 120.520 119.300 0.070 0.000 2.500 46 C HA 0.029 4.488 4.460 -0.001 0.000 0.279 46 C C 2.591 177.566 174.990 -0.025 0.000 1.288 46 C CA 0.223 59.293 59.018 0.087 0.000 1.710 46 C CB -0.828 26.892 27.740 -0.034 0.000 2.052 46 C HN 0.641 nan 8.230 nan 0.000 0.488 47 E N 0.542 120.675 120.200 -0.112 0.000 2.130 47 E HA -0.282 4.067 4.350 -0.001 0.000 0.196 47 E C 2.227 178.841 176.600 0.024 0.000 0.998 47 E CA 1.245 57.606 56.400 -0.065 0.000 0.806 47 E CB -0.190 29.469 29.700 -0.068 0.000 0.738 47 E HN 0.518 nan 8.360 nan 0.000 0.459 48 R N 0.034 120.510 120.500 -0.041 0.000 2.070 48 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 48 R C 1.958 178.178 176.300 -0.133 0.000 1.138 48 R CA 1.872 57.888 56.100 -0.139 0.000 0.936 48 R CB -0.322 29.814 30.300 -0.274 0.000 0.839 48 R HN 0.259 nan 8.270 nan 0.000 0.429 49 W N -0.501 120.739 121.300 -0.099 0.000 2.342 49 W HA -0.216 4.443 4.660 -0.001 0.000 0.297 49 W C 1.936 178.240 176.519 -0.359 0.000 1.213 49 W CA 0.120 57.289 57.345 -0.293 0.000 1.251 49 W CB -0.244 29.160 29.460 -0.094 0.000 1.136 49 W HN 0.106 nan 8.180 nan 0.000 0.526 50 F N 0.735 120.728 119.950 0.071 0.000 2.065 50 F HA -0.319 4.207 4.527 -0.001 0.000 0.298 50 F C 2.452 178.204 175.800 -0.080 0.000 1.112 50 F CA 1.887 59.928 58.000 0.069 0.000 1.212 50 F CB -1.421 37.646 39.000 0.112 0.000 0.975 50 F HN -0.029 nan 8.300 nan 0.000 0.476 51 Q N -0.590 119.274 119.800 0.106 0.000 2.133 51 Q HA -0.272 4.067 4.340 -0.001 0.000 0.208 51 Q C 2.353 178.302 176.000 -0.085 0.000 0.991 51 Q CA 2.026 57.830 55.803 0.001 0.000 0.867 51 Q CB -0.330 28.398 28.738 -0.016 0.000 0.911 51 Q HN 0.349 nan 8.270 nan 0.000 0.417 52 R N -0.646 119.749 120.500 -0.175 0.000 2.115 52 R HA -0.108 4.231 4.340 -0.001 0.000 0.230 52 R C 1.863 178.017 176.300 -0.243 0.000 1.111 52 R CA 1.033 57.004 56.100 -0.215 0.000 0.976 52 R CB -0.017 30.149 30.300 -0.223 0.000 0.870 52 R HN 0.202 nan 8.270 nan 0.000 0.445 53 F N 0.717 120.537 119.950 -0.217 0.000 2.259 53 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 53 F C 1.820 177.417 175.800 -0.338 0.000 1.088 53 F CA 1.116 58.822 58.000 -0.489 0.000 1.358 53 F CB -0.171 38.056 39.000 -1.288 0.000 1.040 53 F HN -0.132 nan 8.300 nan 0.000 0.505 54 K N -0.417 119.939 120.400 -0.073 0.000 2.439 54 K HA -0.025 4.294 4.320 -0.001 0.000 0.197 54 K C 1.951 178.574 176.600 0.038 0.000 1.041 54 K CA 1.038 57.350 56.287 0.041 0.000 0.970 54 K CB -0.200 32.328 32.500 0.047 0.000 0.773 54 K HN 0.104 nan 8.250 nan 0.000 0.479 55 S N 0.021 115.726 115.700 0.008 0.000 2.406 55 S HA 0.092 4.561 4.470 -0.001 0.000 0.224 55 S C 0.702 175.319 174.600 0.028 0.000 1.030 55 S CA 0.571 58.779 58.200 0.013 0.000 0.958 55 S CB 0.303 63.500 63.200 -0.006 0.000 0.811 55 S HN 0.545 nan 8.310 nan 0.000 0.489 56 G N 2.303 111.121 108.800 0.031 0.000 3.209 56 G HA2 0.234 4.193 3.960 -0.001 0.000 0.686 56 G HA3 0.234 4.193 3.960 -0.001 0.000 0.686 56 G C -1.266 173.638 174.900 0.007 0.000 1.065 56 G CA -0.415 44.707 45.100 0.036 0.000 0.812 56 G HN 0.631 nan 8.290 nan 0.000 0.573 57 D N -0.409 119.969 120.400 -0.037 0.000 2.926 57 D HA 0.500 5.139 4.640 -0.001 0.000 0.272 57 D C -0.920 175.262 176.300 -0.196 0.000 1.172 57 D CA -0.991 52.974 54.000 -0.059 0.000 0.731 57 D CB 0.077 40.913 40.800 0.059 0.000 1.282 57 D HN 0.644 nan 8.370 nan 0.000 0.430 58 F N 0.449 120.474 119.950 0.125 0.000 2.308 58 F HA 0.302 4.828 4.527 -0.001 0.000 0.370 58 F C 0.580 176.434 175.800 0.090 0.000 1.100 58 F CA -0.892 57.171 58.000 0.104 0.000 1.108 58 F CB 1.200 40.245 39.000 0.075 0.000 1.293 58 F HN 0.220 nan 8.300 nan 0.000 0.478 59 D N 3.844 124.377 120.400 0.223 0.000 2.671 59 D HA 0.013 4.652 4.640 -0.001 0.000 0.228 59 D C 1.822 178.235 176.300 0.188 0.000 1.102 59 D CA 0.290 54.424 54.000 0.224 0.000 1.044 59 D CB 0.680 41.707 40.800 0.379 0.000 1.113 59 D HN 0.527 nan 8.370 nan 0.000 0.480 60 V N -0.567 119.449 119.914 0.171 0.000 2.317 60 V HA -0.201 3.918 4.120 -0.001 0.000 0.251 60 V C 0.599 176.751 176.094 0.097 0.000 1.065 60 V CA 1.389 63.758 62.300 0.116 0.000 1.049 60 V CB -0.267 31.601 31.823 0.075 0.000 0.651 60 V HN 0.092 nan 8.190 nan 0.000 0.450 61 D N -0.793 119.663 120.400 0.093 0.000 2.423 61 D HA 0.463 5.103 4.640 -0.001 0.000 0.235 61 D C -1.031 175.310 176.300 0.069 0.000 1.011 61 D CA -0.557 53.484 54.000 0.069 0.000 0.963 61 D CB 1.270 42.089 40.800 0.032 0.000 1.349 61 D HN 0.278 nan 8.370 nan 0.000 0.508 62 D N 0.731 121.145 120.400 0.024 0.000 2.399 62 D HA 0.079 4.718 4.640 -0.001 0.000 0.241 62 D C 0.174 176.408 176.300 -0.110 0.000 1.133 62 D CA 0.084 54.047 54.000 -0.061 0.000 0.890 62 D CB 0.600 41.291 40.800 -0.182 0.000 1.201 62 D HN 0.145 nan 8.370 nan 0.000 0.432 63 K N 0.753 121.080 120.400 -0.121 0.000 2.319 63 K HA -0.011 4.309 4.320 -0.001 0.000 0.265 63 K C 0.242 176.725 176.600 -0.194 0.000 1.000 63 K CA -0.326 55.893 56.287 -0.114 0.000 0.943 63 K CB 0.575 33.028 32.500 -0.078 0.000 0.950 63 K HN 0.309 nan 8.250 nan 0.000 0.485 64 E N 2.131 122.256 120.200 -0.125 0.000 2.652 64 E HA -0.131 4.218 4.350 -0.001 0.000 0.255 64 E C -0.383 176.149 176.600 -0.112 0.000 0.952 64 E CA 0.483 56.818 56.400 -0.109 0.000 0.947 64 E CB 0.250 29.927 29.700 -0.039 0.000 0.912 64 E HN 0.464 nan 8.360 nan 0.000 0.489 65 H N 1.247 120.313 119.070 -0.006 0.000 2.355 65 H HA 0.131 4.686 4.556 -0.001 0.000 0.367 65 H C 0.811 176.131 175.328 -0.014 0.000 1.912 65 H CA 0.433 56.474 56.048 -0.011 0.000 1.424 65 H CB 0.296 30.052 29.762 -0.009 0.000 1.612 65 H HN 0.629 nan 8.280 nan 0.000 0.557 66 G N -0.460 108.433 108.800 0.155 0.000 2.503 66 G HA2 0.413 4.372 3.960 -0.001 0.000 0.257 66 G HA3 0.413 4.372 3.960 -0.001 0.000 0.257 66 G C -0.985 173.945 174.900 0.049 0.000 1.214 66 G CA -0.605 44.533 45.100 0.064 0.000 0.839 66 G HN 0.639 nan 8.290 nan 0.000 0.559 67 K N 1.156 121.570 120.400 0.022 0.000 2.546 67 K HA 0.454 4.773 4.320 -0.001 0.000 0.264 67 K C -3.062 173.535 176.600 -0.003 0.000 0.937 67 K CA -1.505 54.788 56.287 0.010 0.000 0.833 67 K CB 1.166 33.672 32.500 0.010 0.000 1.378 67 K HN 0.275 nan 8.250 nan 0.000 0.432 68 P HA 0.163 nan 4.420 nan 0.000 0.266 68 P C -2.483 174.804 177.300 -0.023 0.000 1.193 68 P CA -0.467 62.624 63.100 -0.015 0.000 0.770 68 P CB -0.311 31.379 31.700 -0.017 0.000 0.836 69 P HA 0.232 nan 4.420 nan 0.000 0.284 69 P C -0.738 176.534 177.300 -0.048 0.000 1.253 69 P CA -0.592 62.490 63.100 -0.031 0.000 0.800 69 P CB 0.740 32.428 31.700 -0.021 0.000 0.961 70 K N 1.927 122.282 120.400 -0.074 0.000 2.436 70 K HA 0.078 4.398 4.320 -0.001 0.000 0.275 70 K C 1.061 177.601 176.600 -0.100 0.000 0.999 70 K CA 0.078 56.286 56.287 -0.131 0.000 0.980 70 K CB 0.615 33.005 32.500 -0.182 0.000 0.919 70 K HN 0.330 nan 8.250 nan 0.000 0.484 71 R N 0.936 121.374 120.500 -0.104 0.000 2.161 71 R HA -0.019 4.320 4.340 -0.001 0.000 0.213 71 R C -0.120 176.243 176.300 0.105 0.000 1.055 71 R CA 0.830 56.941 56.100 0.019 0.000 0.996 71 R CB 0.070 30.425 30.300 0.092 0.000 0.901 71 R HN 0.667 nan 8.270 nan 0.000 0.456 72 Y N -0.463 119.837 120.300 -0.001 0.000 2.401 72 Y HA 0.452 5.000 4.550 -0.003 0.000 0.330 72 Y C -1.244 174.656 175.900 -0.001 0.000 1.071 72 Y CA -2.063 56.037 58.100 -0.001 0.000 1.049 72 Y CB 0.835 39.294 38.460 -0.002 0.000 1.239 72 Y HN -0.157 nan 8.280 nan 0.000 0.437 73 E N 1.209 121.410 120.200 0.000 0.000 2.322 73 E HA 0.261 4.610 4.350 -0.001 0.000 0.257 73 E C -0.338 176.302 176.600 0.066 0.000 1.155 73 E CA -0.367 56.000 56.400 -0.055 0.000 0.936 73 E CB 0.701 30.381 29.700 -0.034 0.000 1.130 73 E HN 0.630 nan 8.360 nan 0.000 0.465 74 D N 0.789 121.207 120.400 0.030 0.000 2.120 74 D HA -0.212 4.427 4.640 -0.001 0.000 0.191 74 D C 1.757 178.111 176.300 0.088 0.000 0.994 74 D CA 2.699 56.744 54.000 0.075 0.000 0.838 74 D CB -0.836 39.984 40.800 0.034 0.000 0.976 74 D HN 0.576 nan 8.370 nan 0.000 0.447 75 A N 0.330 123.182 122.820 0.054 0.000 2.159 75 A HA -0.309 4.011 4.320 -0.001 0.000 0.222 75 A C 2.005 179.619 177.584 0.050 0.000 1.163 75 A CA 2.156 54.219 52.037 0.043 0.000 0.664 75 A CB -0.750 18.268 19.000 0.029 0.000 0.803 75 A HN 0.397 nan 8.150 nan 0.000 0.470 76 E N -0.670 119.577 120.200 0.079 0.000 2.051 76 E HA -0.081 4.268 4.350 -0.001 0.000 0.189 76 E C 1.949 178.579 176.600 0.049 0.000 0.979 76 E CA 0.759 57.202 56.400 0.072 0.000 0.803 76 E CB -0.205 29.562 29.700 0.111 0.000 0.761 76 E HN 0.491 nan 8.360 nan 0.000 0.451 77 L N 0.983 122.251 121.223 0.075 0.000 2.093 77 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 77 L C 2.286 179.165 176.870 0.014 0.000 1.085 77 L CA 1.594 56.440 54.840 0.011 0.000 0.755 77 L CB -0.661 41.419 42.059 0.034 0.000 0.904 77 L HN 0.310 nan 8.230 nan 0.000 0.435 78 Q N 0.537 120.359 119.800 0.036 0.000 2.135 78 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 78 Q C 2.105 178.111 176.000 0.011 0.000 0.981 78 Q CA 2.008 57.825 55.803 0.023 0.000 0.856 78 Q CB -0.271 28.484 28.738 0.028 0.000 0.902 78 Q HN 0.660 nan 8.270 nan 0.000 0.425 79 A N -0.386 122.441 122.820 0.012 0.000 2.121 79 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 79 A C 1.945 179.526 177.584 -0.004 0.000 1.154 79 A CA 0.648 52.688 52.037 0.005 0.000 0.679 79 A CB -0.226 18.779 19.000 0.008 0.000 0.795 79 A HN 0.308 nan 8.150 nan 0.000 0.458 80 L N -0.813 120.403 121.223 -0.012 0.000 2.131 80 L HA 0.040 4.380 4.340 -0.001 0.000 0.206 80 L C 2.270 179.128 176.870 -0.020 0.000 1.087 80 L CA 1.299 56.126 54.840 -0.022 0.000 0.767 80 L CB -0.575 41.460 42.059 -0.040 0.000 0.917 80 L HN 0.372 nan 8.230 nan 0.000 0.441 81 L N -1.141 120.073 121.223 -0.016 0.000 2.156 81 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 81 L C 2.028 178.891 176.870 -0.010 0.000 1.095 81 L CA 0.790 55.622 54.840 -0.014 0.000 0.770 81 L CB -0.665 41.388 42.059 -0.010 0.000 0.914 81 L HN 0.207 nan 8.230 nan 0.000 0.439 82 D N 0.171 120.567 120.400 -0.006 0.000 2.178 82 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 82 D C 1.984 178.281 176.300 -0.006 0.000 0.980 82 D CA 1.006 55.004 54.000 -0.004 0.000 0.842 82 D CB 0.099 40.899 40.800 -0.000 0.000 0.948 82 D HN 0.452 nan 8.370 nan 0.000 0.472 83 E N 0.243 120.438 120.200 -0.008 0.000 1.996 83 E HA -0.127 4.222 4.350 -0.001 0.000 0.197 83 E C 0.435 177.028 176.600 -0.011 0.000 1.002 83 E CA 0.938 57.332 56.400 -0.010 0.000 0.840 83 E CB 0.130 29.822 29.700 -0.013 0.000 0.786 83 E HN 0.067 nan 8.360 nan 0.000 0.469 84 D N -0.433 119.958 120.400 -0.015 0.000 2.505 84 D HA 0.037 4.677 4.640 -0.001 0.000 0.250 84 D C -0.110 176.178 176.300 -0.020 0.000 1.164 84 D CA -0.324 53.666 54.000 -0.017 0.000 0.870 84 D CB 1.364 42.152 40.800 -0.019 0.000 1.160 84 D HN -0.136 nan 8.370 nan 0.000 0.549 85 D N 3.195 123.584 120.400 -0.018 0.000 2.191 85 D HA -0.199 4.441 4.640 -0.001 0.000 0.190 85 D C 0.129 176.413 176.300 -0.026 0.000 1.007 85 D CA 1.696 55.683 54.000 -0.020 0.000 0.865 85 D CB 0.146 40.934 40.800 -0.020 0.000 0.929 85 D HN 0.427 nan 8.370 nan 0.000 0.447 86 A N 0.376 123.177 122.820 -0.031 0.000 2.802 86 A HA 0.454 4.773 4.320 -0.001 0.000 0.344 86 A C -0.465 177.098 177.584 -0.036 0.000 1.215 86 A CA -0.590 51.425 52.037 -0.036 0.000 0.821 86 A CB 0.427 19.400 19.000 -0.046 0.000 1.099 86 A HN 0.169 nan 8.150 nan 0.000 0.479 87 Q N 0.417 120.197 119.800 -0.034 0.000 2.241 87 Q HA 0.635 4.974 4.340 -0.001 0.000 0.262 87 Q C 0.137 176.116 176.000 -0.035 0.000 1.014 87 Q CA -0.847 54.936 55.803 -0.034 0.000 0.885 87 Q CB 1.726 30.443 28.738 -0.035 0.000 1.311 87 Q HN 0.667 nan 8.270 nan 0.000 0.461 88 T N -2.330 112.203 114.554 -0.034 0.000 2.928 88 T HA 0.162 4.511 4.350 -0.001 0.000 0.284 88 T C 0.838 175.517 174.700 -0.034 0.000 1.008 88 T CA -0.601 61.479 62.100 -0.032 0.000 1.057 88 T CB 1.276 70.126 68.868 -0.030 0.000 1.018 88 T HN 0.577 nan 8.240 nan 0.000 0.493 89 Q N 0.424 120.206 119.800 -0.030 0.000 2.077 89 Q HA -0.179 4.161 4.340 -0.001 0.000 0.206 89 Q C 2.234 178.212 176.000 -0.036 0.000 0.989 89 Q CA 1.557 57.341 55.803 -0.032 0.000 0.853 89 Q CB -0.205 28.520 28.738 -0.022 0.000 0.907 89 Q HN 0.678 nan 8.270 nan 0.000 0.418 90 K N 0.500 120.882 120.400 -0.029 0.000 2.293 90 K HA -0.262 4.057 4.320 -0.001 0.000 0.204 90 K C 1.767 178.346 176.600 -0.035 0.000 1.045 90 K CA 1.514 57.785 56.287 -0.028 0.000 0.933 90 K CB 0.048 32.534 32.500 -0.023 0.000 0.736 90 K HN 0.310 nan 8.250 nan 0.000 0.463 91 Q N -0.438 119.338 119.800 -0.039 0.000 2.431 91 Q HA 0.023 4.362 4.340 -0.001 0.000 0.244 91 Q C 1.949 177.918 176.000 -0.052 0.000 0.880 91 Q CA -0.023 55.756 55.803 -0.040 0.000 0.954 91 Q CB 0.333 29.050 28.738 -0.035 0.000 1.105 91 Q HN 0.201 nan 8.270 nan 0.000 0.558 92 L N 0.541 121.726 121.223 -0.063 0.000 2.217 92 L HA 0.092 4.432 4.340 -0.001 0.000 0.211 92 L C 2.435 179.234 176.870 -0.117 0.000 1.107 92 L CA 1.122 55.909 54.840 -0.088 0.000 0.783 92 L CB -0.663 41.339 42.059 -0.094 0.000 0.919 92 L HN 0.121 nan 8.230 nan 0.000 0.442 93 A N 0.539 123.301 122.820 -0.096 0.000 1.859 93 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 93 A C 2.304 179.837 177.584 -0.084 0.000 1.198 93 A CA 2.146 54.126 52.037 -0.095 0.000 0.629 93 A CB -0.670 18.296 19.000 -0.056 0.000 0.830 93 A HN 0.481 nan 8.150 nan 0.000 0.446 94 E N -0.687 119.477 120.200 -0.060 0.000 2.085 94 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 94 E C 2.226 178.794 176.600 -0.053 0.000 0.994 94 E CA 1.532 57.904 56.400 -0.047 0.000 0.801 94 E CB -0.199 29.480 29.700 -0.035 0.000 0.743 94 E HN 0.740 nan 8.360 nan 0.000 0.453 95 Q N -0.434 119.326 119.800 -0.066 0.000 2.437 95 Q HA -0.085 4.255 4.340 -0.001 0.000 0.210 95 Q C 0.802 176.750 176.000 -0.087 0.000 0.972 95 Q CA 0.464 56.227 55.803 -0.066 0.000 0.903 95 Q CB 0.320 29.018 28.738 -0.067 0.000 0.967 95 Q HN 0.112 nan 8.270 nan 0.000 0.486 96 L N -0.081 121.066 121.223 -0.127 0.000 2.959 96 L HA 0.115 4.454 4.340 -0.001 0.000 0.259 96 L C 0.161 176.973 176.870 -0.098 0.000 1.185 96 L CA 0.522 55.256 54.840 -0.177 0.000 0.998 96 L CB 0.363 42.167 42.059 -0.426 0.000 1.337 96 L HN 0.061 nan 8.230 nan 0.000 0.555 97 E N -2.017 118.151 120.200 -0.053 0.000 3.912 97 E HA -0.240 4.109 4.350 -0.001 0.000 0.335 97 E C 0.610 177.210 176.600 0.001 0.000 0.654 97 E CA 1.015 57.407 56.400 -0.013 0.000 1.177 97 E CB -1.624 28.084 29.700 0.013 0.000 1.650 97 E HN 0.254 nan 8.360 nan 0.000 0.430 98 V N 1.213 121.118 119.914 -0.016 0.000 3.096 98 V HA 0.409 4.529 4.120 -0.001 0.000 0.319 98 V C 0.984 177.080 176.094 0.005 0.000 1.082 98 V CA 0.283 62.601 62.300 0.029 0.000 1.022 98 V CB 1.927 33.812 31.823 0.104 0.000 1.103 98 V HN 0.405 nan 8.190 nan 0.000 0.455 99 S N 2.597 118.312 115.700 0.027 0.000 2.633 99 S HA 0.094 4.563 4.470 -0.001 0.000 0.257 99 S C 0.874 175.477 174.600 0.006 0.000 1.265 99 S CA 0.543 58.751 58.200 0.013 0.000 0.980 99 S CB 0.739 63.950 63.200 0.019 0.000 1.017 99 S HN 0.808 nan 8.310 nan 0.000 0.577 100 Q N 0.152 119.953 119.800 0.001 0.000 2.008 100 Q HA -0.128 4.211 4.340 -0.001 0.000 0.196 100 Q C 2.097 178.103 176.000 0.010 0.000 0.973 100 Q CA 1.732 57.533 55.803 -0.003 0.000 0.826 100 Q CB -0.762 27.971 28.738 -0.007 0.000 0.894 100 Q HN 0.848 nan 8.270 nan 0.000 0.439 101 Q N 0.783 120.591 119.800 0.014 0.000 2.152 101 Q HA -0.140 4.200 4.340 -0.001 0.000 0.206 101 Q C 1.983 178.004 176.000 0.035 0.000 0.985 101 Q CA 2.002 57.816 55.803 0.019 0.000 0.863 101 Q CB -0.684 28.063 28.738 0.016 0.000 0.904 101 Q HN 0.506 nan 8.270 nan 0.000 0.422 102 A N -0.015 122.834 122.820 0.048 0.000 1.908 102 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 102 A C 2.279 179.936 177.584 0.121 0.000 1.181 102 A CA 1.874 53.965 52.037 0.090 0.000 0.627 102 A CB -0.764 18.303 19.000 0.113 0.000 0.818 102 A HN 0.249 nan 8.150 nan 0.000 0.445 103 V N -0.000 119.956 119.914 0.070 0.000 2.379 103 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 103 V C 2.789 178.915 176.094 0.053 0.000 1.044 103 V CA 2.001 64.333 62.300 0.052 0.000 1.036 103 V CB -1.151 30.654 31.823 -0.030 0.000 0.664 103 V HN 0.764 nan 8.190 nan 0.000 0.453 104 S N 1.796 117.515 115.700 0.032 0.000 2.380 104 S HA -0.380 4.089 4.470 -0.001 0.000 0.229 104 S C 1.957 176.578 174.600 0.035 0.000 1.050 104 S CA 2.501 60.715 58.200 0.024 0.000 1.100 104 S CB -0.768 62.441 63.200 0.016 0.000 0.984 104 S HN 0.646 nan 8.310 nan 0.000 0.434 105 N N 1.377 120.103 118.700 0.043 0.000 2.037 105 N HA -0.149 4.590 4.740 -0.001 0.000 0.196 105 N C 2.011 177.550 175.510 0.048 0.000 1.034 105 N CA 1.658 54.732 53.050 0.040 0.000 0.861 105 N CB -0.677 37.834 38.487 0.039 0.000 1.039 105 N HN 0.563 nan 8.380 nan 0.000 0.427 106 R N 0.650 121.200 120.500 0.084 0.000 2.115 106 R HA 0.074 4.413 4.340 -0.001 0.000 0.226 106 R C 2.296 178.638 176.300 0.071 0.000 1.100 106 R CA 0.421 56.574 56.100 0.088 0.000 0.980 106 R CB -0.154 30.249 30.300 0.170 0.000 0.875 106 R HN 0.180 nan 8.270 nan 0.000 0.445 107 L N 0.337 121.599 121.223 0.065 0.000 2.017 107 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 107 L C 2.841 179.727 176.870 0.028 0.000 1.073 107 L CA 1.668 56.532 54.840 0.040 0.000 0.745 107 L CB -0.477 41.598 42.059 0.026 0.000 0.894 107 L HN 0.222 nan 8.230 nan 0.000 0.432 108 R N 0.110 120.625 120.500 0.025 0.000 2.083 108 R HA -0.233 4.106 4.340 -0.001 0.000 0.237 108 R C 2.282 178.592 176.300 0.017 0.000 1.137 108 R CA 1.823 57.934 56.100 0.017 0.000 0.951 108 R CB -0.355 29.954 30.300 0.015 0.000 0.851 108 R HN 0.320 nan 8.270 nan 0.000 0.434 109 E N 1.022 121.234 120.200 0.020 0.000 2.038 109 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 109 E C 0.605 177.214 176.600 0.015 0.000 1.000 109 E CA 1.150 57.559 56.400 0.015 0.000 0.803 109 E CB -0.133 29.573 29.700 0.011 0.000 0.750 109 E HN 0.342 nan 8.360 nan 0.000 0.448 110 M N -0.883 118.730 119.600 0.022 0.000 2.061 110 M HA 0.050 4.529 4.480 -0.001 0.000 0.266 110 M C 1.558 177.868 176.300 0.016 0.000 1.284 110 M CA 0.784 56.096 55.300 0.021 0.000 1.112 110 M CB 0.304 32.921 32.600 0.030 0.000 1.365 110 M HN 0.076 nan 8.290 nan 0.000 0.453 111 G N 0.495 109.303 108.800 0.014 0.000 2.776 111 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.209 111 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.209 111 G C 0.401 175.306 174.900 0.009 0.000 1.145 111 G CA 0.165 45.271 45.100 0.010 0.000 0.791 111 G HN 0.376 nan 8.290 nan 0.000 0.530 112 K N 0.558 120.964 120.400 0.010 0.000 2.202 112 K HA 0.532 4.851 4.320 -0.001 0.000 0.264 112 K C 0.114 176.716 176.600 0.004 0.000 1.010 112 K CA -0.189 56.102 56.287 0.007 0.000 0.940 112 K CB 1.546 34.051 32.500 0.009 0.000 0.983 112 K HN 0.356 nan 8.250 nan 0.000 0.475 113 I N -1.925 118.644 120.570 -0.001 0.000 2.908 113 I HA 0.218 4.388 4.170 -0.001 0.000 0.300 113 I C -1.026 175.084 176.117 -0.011 0.000 1.385 113 I CA -1.333 59.964 61.300 -0.005 0.000 1.004 113 I CB 2.057 40.055 38.000 -0.004 0.000 1.309 113 I HN 0.439 nan 8.210 nan 0.000 0.449 114 Q N 2.988 122.778 119.800 -0.016 0.000 2.241 114 Q HA 0.721 5.060 4.340 -0.001 0.000 0.254 114 Q C -1.376 174.606 176.000 -0.029 0.000 0.917 114 Q CA -0.809 54.979 55.803 -0.025 0.000 0.919 114 Q CB 1.843 30.564 28.738 -0.028 0.000 1.237 114 Q HN 0.673 nan 8.270 nan 0.000 0.434 115 K N 0.234 120.613 120.400 -0.036 0.000 2.422 115 K HA 0.554 4.874 4.320 -0.001 0.000 0.251 115 K C -0.858 175.703 176.600 -0.063 0.000 0.933 115 K CA -1.169 55.092 56.287 -0.042 0.000 0.798 115 K CB 1.823 34.304 32.500 -0.033 0.000 1.238 115 K HN 0.443 nan 8.250 nan 0.000 0.428 116 V N 0.823 120.692 119.914 -0.076 0.000 2.479 116 V HA 0.305 4.424 4.120 -0.001 0.000 0.281 116 V C 0.879 176.891 176.094 -0.136 0.000 1.031 116 V CA -0.500 61.732 62.300 -0.115 0.000 1.038 116 V CB 0.107 31.858 31.823 -0.120 0.000 0.981 116 V HN 0.880 nan 8.190 nan 0.000 0.478 117 G N 4.609 113.307 108.800 -0.171 0.000 2.636 117 G HA2 0.304 4.263 3.960 -0.001 0.000 0.246 117 G HA3 0.304 4.263 3.960 -0.001 0.000 0.246 117 G C 0.144 174.908 174.900 -0.227 0.000 1.216 117 G CA -0.802 44.196 45.100 -0.171 0.000 0.854 117 G HN 0.761 nan 8.290 nan 0.000 0.572 118 R N -0.695 119.712 120.500 -0.154 0.000 2.582 118 R HA 0.117 4.456 4.340 -0.001 0.000 0.271 118 R C -0.666 175.562 176.300 -0.120 0.000 1.078 118 R CA -0.167 55.865 56.100 -0.114 0.000 1.127 118 R CB 1.168 31.446 30.300 -0.038 0.000 1.038 118 R HN 0.600 nan 8.270 nan 0.000 0.500 119 W N 1.164 122.426 121.300 -0.065 0.000 2.272 119 W HA 0.259 4.919 4.660 -0.001 0.000 0.318 119 W C -0.023 176.415 176.519 -0.134 0.000 1.255 119 W CA -0.515 56.780 57.345 -0.083 0.000 1.200 119 W CB 1.171 30.587 29.460 -0.072 0.000 1.170 119 W HN 0.120 nan 8.180 nan 0.000 0.549 120 V N 5.425 125.448 119.914 0.181 0.000 2.667 120 V HA 0.204 4.323 4.120 -0.001 0.000 0.308 120 V C -1.359 174.607 176.094 -0.214 0.000 1.048 120 V CA -1.662 60.541 62.300 -0.161 0.000 0.928 120 V CB 1.995 33.715 31.823 -0.171 0.000 1.004 120 V HN 0.472 nan 8.190 nan 0.000 0.444 121 P HA -0.102 nan 4.420 nan 0.000 0.216 121 P C -0.285 177.066 177.300 0.086 0.000 1.154 121 P CA 1.508 64.507 63.100 -0.168 0.000 0.865 121 P CB 0.097 31.706 31.700 -0.151 0.000 0.789 122 H N -2.971 116.106 119.070 0.011 0.000 3.005 122 H HA 0.201 4.757 4.556 -0.001 0.000 0.311 122 H C -1.270 174.152 175.328 0.157 0.000 1.366 122 H CA -0.737 55.379 56.048 0.114 0.000 1.210 122 H CB 0.567 30.460 29.762 0.219 0.000 1.894 122 H HN -0.333 nan 8.280 nan 0.000 0.520 123 E N 3.145 122.941 120.200 -0.674 0.000 2.104 123 E HA 0.122 4.471 4.350 -0.001 0.000 0.278 123 E C -0.150 176.123 176.600 -0.545 0.000 1.127 123 E CA -0.116 56.008 56.400 -0.461 0.000 0.897 123 E CB 0.296 29.799 29.700 -0.327 0.000 1.043 123 E HN 0.388 nan 8.360 nan 0.000 0.410 124 L N 3.151 124.265 121.223 -0.182 0.000 2.436 124 L HA 0.164 4.503 4.340 -0.001 0.000 0.265 124 L C 0.664 177.464 176.870 -0.117 0.000 1.168 124 L CA -0.292 54.471 54.840 -0.128 0.000 0.815 124 L CB 0.500 42.483 42.059 -0.126 0.000 1.109 124 L HN 0.325 nan 8.230 nan 0.000 0.462 125 N N 0.813 119.458 118.700 -0.091 0.000 2.405 125 N HA 0.057 4.797 4.740 -0.001 0.000 0.299 125 N C 0.643 176.126 175.510 -0.045 0.000 1.075 125 N CA -0.299 52.712 53.050 -0.065 0.000 0.884 125 N CB 1.545 40.001 38.487 -0.052 0.000 1.194 125 N HN 0.543 nan 8.380 nan 0.000 0.491 126 E N 2.298 122.477 120.200 -0.035 0.000 2.147 126 E HA -0.276 4.074 4.350 -0.001 0.000 0.199 126 E C 1.284 177.871 176.600 -0.022 0.000 1.005 126 E CA 1.131 57.515 56.400 -0.027 0.000 0.810 126 E CB 0.208 29.896 29.700 -0.020 0.000 0.736 126 E HN 0.520 nan 8.360 nan 0.000 0.460 127 R N 0.438 120.929 120.500 -0.016 0.000 2.075 127 R HA -0.159 4.181 4.340 -0.001 0.000 0.230 127 R C 2.362 178.656 176.300 -0.010 0.000 1.140 127 R CA 1.826 57.920 56.100 -0.009 0.000 0.928 127 R CB -0.409 29.891 30.300 -0.000 0.000 0.834 127 R HN 0.267 nan 8.270 nan 0.000 0.429 128 Q N -0.245 119.550 119.800 -0.008 0.000 2.290 128 Q HA -0.245 4.094 4.340 -0.001 0.000 0.211 128 Q C 2.125 178.109 176.000 -0.026 0.000 0.991 128 Q CA 2.214 58.016 55.803 -0.001 0.000 0.893 128 Q CB -0.126 28.609 28.738 -0.004 0.000 0.913 128 Q HN 0.474 nan 8.270 nan 0.000 0.428 129 M N -0.338 119.236 119.600 -0.043 0.000 2.115 129 M HA -0.124 4.355 4.480 -0.001 0.000 0.261 129 M C 1.810 178.088 176.300 -0.037 0.000 1.079 129 M CA 1.336 56.602 55.300 -0.057 0.000 1.143 129 M CB -0.173 32.393 32.600 -0.056 0.000 1.332 129 M HN 0.080 nan 8.290 nan 0.000 0.421 130 E N 0.067 120.252 120.200 -0.025 0.000 2.187 130 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 130 E C 2.138 178.726 176.600 -0.021 0.000 1.004 130 E CA 0.958 57.347 56.400 -0.019 0.000 0.813 130 E CB -0.205 29.487 29.700 -0.013 0.000 0.736 130 E HN 0.258 nan 8.360 nan 0.000 0.468 131 R N 0.898 121.387 120.500 -0.019 0.000 2.090 131 R HA -0.018 4.321 4.340 -0.001 0.000 0.228 131 R C 2.030 178.310 176.300 -0.033 0.000 1.110 131 R CA 1.095 57.184 56.100 -0.018 0.000 0.973 131 R CB 0.055 30.354 30.300 -0.001 0.000 0.869 131 R HN 0.154 nan 8.270 nan 0.000 0.440 132 R N 0.169 120.646 120.500 -0.038 0.000 2.052 132 R HA -0.024 4.316 4.340 -0.001 0.000 0.226 132 R C 2.371 178.647 176.300 -0.040 0.000 1.145 132 R CA 0.925 56.997 56.100 -0.047 0.000 0.952 132 R CB -0.408 29.863 30.300 -0.048 0.000 0.847 132 R HN 0.057 nan 8.270 nan 0.000 0.431 133 K N 0.911 121.294 120.400 -0.027 0.000 2.097 133 K HA -0.255 4.064 4.320 -0.001 0.000 0.214 133 K C 1.796 178.372 176.600 -0.040 0.000 1.052 133 K CA 1.736 58.010 56.287 -0.020 0.000 0.932 133 K CB -0.173 32.318 32.500 -0.015 0.000 0.716 133 K HN 0.181 nan 8.250 nan 0.000 0.455 134 N N -0.241 118.432 118.700 -0.044 0.000 2.039 134 N HA -0.118 4.621 4.740 -0.001 0.000 0.193 134 N C 1.747 177.205 175.510 -0.087 0.000 1.044 134 N CA 2.060 55.078 53.050 -0.053 0.000 0.847 134 N CB -0.508 37.955 38.487 -0.040 0.000 1.030 134 N HN 0.285 nan 8.380 nan 0.000 0.422 135 T N 1.483 115.977 114.554 -0.100 0.000 2.624 135 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 135 T C 2.324 176.868 174.700 -0.261 0.000 1.041 135 T CA 1.467 63.475 62.100 -0.152 0.000 1.159 135 T CB -0.838 67.945 68.868 -0.141 0.000 0.863 135 T HN 0.341 nan 8.240 nan 0.000 0.434 136 c N 1.179 119.637 118.600 -0.236 0.000 2.393 136 c HA -0.115 4.455 4.570 -0.001 0.000 0.276 136 c C 2.769 176.717 174.090 -0.238 0.000 1.215 136 c CA 0.739 56.891 56.329 -0.294 0.000 1.743 136 c CB -1.232 41.249 42.510 -0.048 0.000 2.044 136 c HN 0.630 nan 8.230 nan 0.000 0.464 137 E N 0.139 120.265 120.200 -0.122 0.000 2.065 137 E HA -0.247 4.102 4.350 -0.001 0.000 0.201 137 E C 1.864 178.409 176.600 -0.092 0.000 1.016 137 E CA 1.657 58.012 56.400 -0.075 0.000 0.818 137 E CB -0.161 29.510 29.700 -0.048 0.000 0.749 137 E HN 0.530 nan 8.360 nan 0.000 0.453 138 I N 0.414 120.914 120.570 -0.117 0.000 2.113 138 I HA -0.270 3.900 4.170 -0.001 0.000 0.238 138 I C 2.261 178.298 176.117 -0.134 0.000 1.070 138 I CA 1.151 62.391 61.300 -0.100 0.000 1.332 138 I CB -0.314 37.634 38.000 -0.087 0.000 1.044 138 I HN 0.143 nan 8.210 nan 0.000 0.402 139 L N -0.825 120.222 121.223 -0.293 0.000 2.127 139 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 139 L C 2.318 179.006 176.870 -0.303 0.000 1.089 139 L CA 0.857 55.446 54.840 -0.418 0.000 0.757 139 L CB -0.451 41.001 42.059 -1.012 0.000 0.899 139 L HN 0.279 nan 8.230 nan 0.000 0.434 140 L N -1.064 120.009 121.223 -0.250 0.000 2.072 140 L HA -0.139 4.201 4.340 -0.001 0.000 0.205 140 L C 2.760 179.732 176.870 0.170 0.000 1.079 140 L CA 1.903 56.790 54.840 0.079 0.000 0.752 140 L CB -0.617 41.497 42.059 0.092 0.000 0.906 140 L HN 0.332 nan 8.230 nan 0.000 0.436 141 S N -0.303 115.448 115.700 0.084 0.000 2.344 141 S HA -0.308 4.161 4.470 -0.001 0.000 0.217 141 S C 2.303 176.987 174.600 0.141 0.000 1.033 141 S CA 1.542 59.800 58.200 0.096 0.000 1.017 141 S CB -0.545 62.682 63.200 0.045 0.000 0.941 141 S HN 0.470 nan 8.310 nan 0.000 0.430 142 R N -0.970 119.616 120.500 0.143 0.000 2.226 142 R HA -0.176 4.163 4.340 -0.001 0.000 0.246 142 R C 2.173 178.692 176.300 0.365 0.000 1.161 142 R CA 1.734 57.963 56.100 0.214 0.000 0.997 142 R CB -0.520 29.892 30.300 0.185 0.000 0.870 142 R HN 0.756 nan 8.270 nan 0.000 0.465 143 Y N 0.518 120.938 120.300 0.201 0.000 2.153 143 Y HA -0.155 4.395 4.550 -0.001 0.000 0.289 143 Y C 2.151 178.059 175.900 0.014 0.000 1.127 143 Y CA 1.830 59.941 58.100 0.019 0.000 1.131 143 Y CB -0.106 38.374 38.460 0.034 0.000 0.995 143 Y HN -0.110 nan 8.280 nan 0.000 0.505 144 K N 0.399 120.885 120.400 0.144 0.000 2.211 144 K HA -0.131 4.188 4.320 -0.001 0.000 0.203 144 K C 2.057 178.637 176.600 -0.034 0.000 1.050 144 K CA 1.081 57.386 56.287 0.030 0.000 0.945 144 K CB -0.047 32.547 32.500 0.157 0.000 0.732 144 K HN 0.329 nan 8.250 nan 0.000 0.451 145 R N 0.297 120.805 120.500 0.014 0.000 2.091 145 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 145 R C 0.451 176.743 176.300 -0.013 0.000 1.136 145 R CA 1.127 57.237 56.100 0.018 0.000 0.959 145 R CB -0.253 30.078 30.300 0.052 0.000 0.856 145 R HN -0.076 nan 8.270 nan 0.000 0.437 146 K N 0.569 120.940 120.400 -0.047 0.000 2.575 146 K HA 0.060 4.379 4.320 -0.001 0.000 0.271 146 K C -1.259 175.258 176.600 -0.138 0.000 1.013 146 K CA -0.040 56.212 56.287 -0.058 0.000 0.939 146 K CB 1.651 34.171 32.500 0.033 0.000 1.328 146 K HN -0.025 nan 8.250 nan 0.000 0.450 147 S N 3.583 119.104 115.700 -0.299 0.000 2.558 147 S HA 0.212 4.681 4.470 -0.001 0.000 0.293 147 S C 0.389 174.967 174.600 -0.037 0.000 1.292 147 S CA 0.396 58.345 58.200 -0.417 0.000 1.063 147 S CB 0.007 63.108 63.200 -0.164 0.000 0.831 147 S HN 0.641 nan 8.310 nan 0.000 0.499 148 F N 3.979 123.945 119.950 0.027 0.000 2.899 148 F HA 0.380 4.906 4.527 -0.001 0.000 0.337 148 F C 0.615 176.403 175.800 -0.020 0.000 1.129 148 F CA -0.647 57.373 58.000 0.034 0.000 1.128 148 F CB -0.410 38.599 39.000 0.016 0.000 1.154 148 F HN 0.364 nan 8.300 nan 0.000 0.531 149 L N 1.374 122.489 121.223 -0.180 0.000 2.083 149 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 149 L C 2.510 179.286 176.870 -0.156 0.000 1.083 149 L CA 1.681 56.356 54.840 -0.275 0.000 0.752 149 L CB -2.103 39.498 42.059 -0.763 0.000 0.899 149 L HN 0.373 nan 8.230 nan 0.000 0.433 150 H N 0.471 119.612 119.070 0.117 0.000 2.472 150 H HA -0.177 4.378 4.556 -0.001 0.000 0.296 150 H C 2.311 177.767 175.328 0.214 0.000 1.120 150 H CA 1.458 57.622 56.048 0.192 0.000 1.250 150 H CB -0.093 29.767 29.762 0.162 0.000 1.366 150 H HN 0.416 nan 8.280 nan 0.000 0.524 151 R N -0.242 120.403 120.500 0.241 0.000 2.189 151 R HA 0.116 4.455 4.340 -0.001 0.000 0.203 151 R C 0.994 177.274 176.300 -0.033 0.000 1.012 151 R CA -0.195 56.009 56.100 0.175 0.000 1.015 151 R CB 0.508 30.839 30.300 0.052 0.000 0.938 151 R HN 0.087 nan 8.270 nan 0.000 0.472 152 I N 2.317 122.882 120.570 -0.008 0.000 2.517 152 I HA 0.030 4.199 4.170 -0.001 0.000 0.285 152 I C -0.739 175.245 176.117 -0.221 0.000 1.106 152 I CA 0.420 61.652 61.300 -0.113 0.000 1.402 152 I CB 1.098 39.091 38.000 -0.012 0.000 1.399 152 I HN -0.207 nan 8.210 nan 0.000 0.535 153 V N 8.179 127.902 119.914 -0.319 0.000 2.417 153 V HA 0.490 4.609 4.120 -0.001 0.000 0.291 153 V C -0.118 175.686 176.094 -0.484 0.000 1.024 153 V CA -0.016 62.076 62.300 -0.348 0.000 0.861 153 V CB 2.008 33.642 31.823 -0.316 0.000 0.985 153 V HN 0.919 nan 8.190 nan 0.000 0.436 154 T N 4.134 118.354 114.554 -0.557 0.000 2.906 154 T HA 0.902 5.251 4.350 -0.001 0.000 0.295 154 T C -0.363 174.059 174.700 -0.463 0.000 1.075 154 T CA 0.107 61.833 62.100 -0.624 0.000 1.005 154 T CB 1.641 70.108 68.868 -0.669 0.000 1.136 154 T HN 1.207 nan 8.240 nan 0.000 0.498 155 G N 1.615 110.222 108.800 -0.321 0.000 2.632 155 G HA2 0.568 4.527 3.960 -0.001 0.000 0.292 155 G HA3 0.568 4.527 3.960 -0.001 0.000 0.292 155 G C -1.837 172.924 174.900 -0.231 0.000 1.465 155 G CA -0.374 44.519 45.100 -0.345 0.000 0.824 155 G HN 0.699 nan 8.290 nan 0.000 0.509 156 D N -1.119 119.165 120.400 -0.193 0.000 3.158 156 D HA 0.536 5.176 4.640 -0.001 0.000 0.314 156 D C -1.103 175.230 176.300 0.055 0.000 1.308 156 D CA -0.201 53.829 54.000 0.049 0.000 1.001 156 D CB 1.665 42.624 40.800 0.266 0.000 1.389 156 D HN 0.569 nan 8.370 nan 0.000 0.595 157 E N 0.483 120.778 120.200 0.158 0.000 2.311 157 E HA 0.432 4.782 4.350 -0.001 0.000 0.281 157 E C -1.219 175.250 176.600 -0.218 0.000 0.905 157 E CA -0.962 55.426 56.400 -0.019 0.000 0.778 157 E CB 2.652 32.311 29.700 -0.069 0.000 1.240 157 E HN 0.284 nan 8.360 nan 0.000 0.410 158 K N 3.111 123.265 120.400 -0.410 0.000 2.502 158 K HA 0.339 4.658 4.320 -0.001 0.000 0.257 158 K C -1.436 174.946 176.600 -0.363 0.000 0.938 158 K CA -0.757 55.192 56.287 -0.563 0.000 0.819 158 K CB 1.671 33.453 32.500 -1.197 0.000 1.333 158 K HN 0.552 nan 8.250 nan 0.000 0.434 159 W N 3.341 124.571 121.300 -0.116 0.000 2.170 159 W HA 0.323 4.982 4.660 -0.001 0.000 0.336 159 W C 0.279 176.807 176.519 0.016 0.000 1.283 159 W CA -0.495 56.855 57.345 0.008 0.000 1.224 159 W CB 0.578 30.115 29.460 0.129 0.000 1.132 159 W HN 0.264 nan 8.180 nan 0.000 0.571 160 I N 4.116 124.883 120.570 0.329 0.000 2.405 160 I HA 0.168 4.337 4.170 -0.001 0.000 0.280 160 I C -0.338 175.976 176.117 0.328 0.000 1.027 160 I CA -0.849 60.575 61.300 0.206 0.000 1.161 160 I CB 0.244 38.239 38.000 -0.010 0.000 1.300 160 I HN 0.224 nan 8.210 nan 0.000 0.463 161 F N 4.322 124.343 119.950 0.118 0.000 2.545 161 F HA -0.025 4.501 4.527 -0.001 0.000 0.348 161 F C 1.089 177.015 175.800 0.211 0.000 1.163 161 F CA 0.293 58.380 58.000 0.145 0.000 1.331 161 F CB 0.563 39.573 39.000 0.015 0.000 1.138 161 F HN 0.397 nan 8.300 nan 0.000 0.602 162 F N 1.719 121.737 119.950 0.114 0.000 2.416 162 F HA 0.078 4.605 4.527 -0.001 0.000 0.296 162 F C 0.725 176.536 175.800 0.019 0.000 1.099 162 F CA 0.588 58.671 58.000 0.138 0.000 1.427 162 F CB 0.061 39.105 39.000 0.074 0.000 1.079 162 F HN 0.057 nan 8.300 nan 0.000 0.536 163 V N 0.495 120.523 119.914 0.190 0.000 2.588 163 V HA 0.442 4.562 4.120 -0.001 0.000 0.304 163 V C -1.299 174.805 176.094 0.017 0.000 1.042 163 V CA -0.585 61.728 62.300 0.023 0.000 0.877 163 V CB 1.701 33.543 31.823 0.031 0.000 0.996 163 V HN 0.204 nan 8.190 nan 0.000 0.425 164 N N 7.342 125.976 118.700 -0.109 0.000 2.851 164 N HA 0.499 5.238 4.740 -0.001 0.000 0.248 164 N C -2.985 172.442 175.510 -0.138 0.000 1.221 164 N CA -1.049 51.921 53.050 -0.133 0.000 0.847 164 N CB 1.621 39.996 38.487 -0.187 0.000 1.150 164 N HN 0.500 nan 8.380 nan 0.000 0.507 165 P HA 0.335 nan 4.420 nan 0.000 0.279 165 P C -0.909 176.326 177.300 -0.107 0.000 1.252 165 P CA -0.455 62.586 63.100 -0.099 0.000 0.811 165 P CB 0.964 32.619 31.700 -0.075 0.000 1.035 166 K N 0.350 120.695 120.400 -0.091 0.000 2.562 166 K HA 0.418 4.737 4.320 -0.001 0.000 0.267 166 K C -0.936 175.625 176.600 -0.065 0.000 0.938 166 K CA -0.997 55.239 56.287 -0.085 0.000 0.840 166 K CB 1.431 33.875 32.500 -0.094 0.000 1.390 166 K HN 0.248 nan 8.250 nan 0.000 0.428 167 R N 1.263 121.727 120.500 -0.058 0.000 2.489 167 R HA 0.117 4.457 4.340 -0.001 0.000 0.287 167 R C -0.533 175.741 176.300 -0.044 0.000 1.053 167 R CA 0.134 56.205 56.100 -0.048 0.000 1.036 167 R CB 0.416 30.688 30.300 -0.046 0.000 0.966 167 R HN 0.451 nan 8.270 nan 0.000 0.432 168 K N 2.900 123.278 120.400 -0.038 0.000 2.205 168 K HA 0.174 4.493 4.320 -0.001 0.000 0.279 168 K C -0.721 175.856 176.600 -0.037 0.000 1.027 168 K CA -0.166 56.102 56.287 -0.031 0.000 0.932 168 K CB 1.198 33.684 32.500 -0.023 0.000 1.032 168 K HN 0.333 nan 8.250 nan 0.000 0.466 169 K N 1.132 121.509 120.400 -0.039 0.000 2.213 169 K HA 0.424 4.743 4.320 -0.001 0.000 0.270 169 K C -0.843 175.712 176.600 -0.075 0.000 1.002 169 K CA -0.561 55.682 56.287 -0.074 0.000 0.868 169 K CB 1.760 34.200 32.500 -0.099 0.000 1.093 169 K HN 0.408 nan 8.250 nan 0.000 0.454 170 S N 1.817 117.457 115.700 -0.100 0.000 2.501 170 S HA 0.344 4.814 4.470 -0.001 0.000 0.301 170 S C -1.009 173.513 174.600 -0.131 0.000 1.096 170 S CA -0.836 57.334 58.200 -0.051 0.000 1.063 170 S CB 0.431 63.621 63.200 -0.015 0.000 1.042 170 S HN 0.386 nan 8.310 nan 0.000 0.494 171 Y N 1.516 121.813 120.300 -0.006 0.000 2.477 171 Y HA 0.564 5.114 4.550 -0.001 0.000 0.349 171 Y C 0.269 176.167 175.900 -0.004 0.000 0.977 171 Y CA -0.083 58.015 58.100 -0.005 0.000 1.214 171 Y CB 0.694 39.152 38.460 -0.003 0.000 1.124 171 Y HN 0.440 nan 8.280 nan 0.000 0.521 172 V N 3.227 123.194 119.914 0.089 0.000 3.206 172 V HA 0.396 4.515 4.120 -0.001 0.000 0.305 172 V C -1.327 174.790 176.094 0.040 0.000 1.257 172 V CA -1.038 61.295 62.300 0.055 0.000 1.057 172 V CB 2.451 34.288 31.823 0.023 0.000 1.075 172 V HN 0.664 nan 8.190 nan 0.000 0.443 173 D N 3.385 123.802 120.400 0.029 0.000 2.339 173 D HA 0.409 5.048 4.640 -0.001 0.000 0.245 173 D C -2.660 173.646 176.300 0.009 0.000 1.115 173 D CA -1.352 52.661 54.000 0.022 0.000 0.917 173 D CB 0.058 40.868 40.800 0.018 0.000 1.192 173 D HN 0.331 nan 8.370 nan 0.000 0.428 174 P HA 0.220 nan 4.420 nan 0.000 0.266 174 P C 0.448 177.746 177.300 -0.003 0.000 1.195 174 P CA 0.384 63.483 63.100 -0.002 0.000 0.768 174 P CB 0.474 32.174 31.700 -0.000 0.000 0.838 175 G N 1.489 110.284 108.800 -0.008 0.000 2.422 175 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.290 175 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.290 175 G C -0.572 174.325 174.900 -0.006 0.000 1.059 175 G CA -0.453 44.643 45.100 -0.007 0.000 1.242 175 G HN 0.485 nan 8.290 nan 0.000 0.520 176 Q N -0.308 119.487 119.800 -0.008 0.000 2.418 176 Q HA 0.453 4.793 4.340 -0.001 0.000 0.282 176 Q C -2.409 173.585 176.000 -0.011 0.000 1.044 176 Q CA -1.438 54.361 55.803 -0.006 0.000 0.813 176 Q CB 2.144 30.882 28.738 -0.001 0.000 1.428 176 Q HN 0.370 nan 8.270 nan 0.000 0.402 177 P HA 0.262 nan 4.420 nan 0.000 0.267 177 P C -1.152 176.140 177.300 -0.014 0.000 1.205 177 P CA -0.030 63.063 63.100 -0.012 0.000 0.765 177 P CB 0.439 32.134 31.700 -0.009 0.000 0.828 178 A N 3.043 125.850 122.820 -0.021 0.000 2.306 178 A HA 0.400 4.719 4.320 -0.001 0.000 0.314 178 A C 0.447 178.019 177.584 -0.021 0.000 1.164 178 A CA -0.467 51.555 52.037 -0.025 0.000 0.822 178 A CB 0.048 19.023 19.000 -0.042 0.000 1.130 178 A HN 0.526 nan 8.150 nan 0.000 0.496 179 T N 2.860 117.405 114.554 -0.015 0.000 2.709 179 T HA 0.188 4.537 4.350 -0.001 0.000 0.269 179 T C 0.894 175.582 174.700 -0.019 0.000 1.008 179 T CA 1.263 63.355 62.100 -0.013 0.000 1.194 179 T CB -0.726 68.137 68.868 -0.008 0.000 0.986 179 T HN 0.963 nan 8.240 nan 0.000 0.508 180 S N 3.030 118.719 115.700 -0.018 0.000 2.617 180 S HA 0.761 5.231 4.470 -0.001 0.000 0.283 180 S C -0.042 174.544 174.600 -0.022 0.000 1.189 180 S CA -0.974 57.214 58.200 -0.022 0.000 1.036 180 S CB 1.578 64.766 63.200 -0.019 0.000 1.014 180 S HN 0.727 nan 8.310 nan 0.000 0.522 181 T N -0.833 113.705 114.554 -0.027 0.000 2.893 181 T HA 0.766 5.115 4.350 -0.001 0.000 0.293 181 T C -0.226 174.457 174.700 -0.030 0.000 1.027 181 T CA -0.821 61.262 62.100 -0.029 0.000 0.988 181 T CB 1.272 70.119 68.868 -0.035 0.000 1.043 181 T HN 1.100 nan 8.240 nan 0.000 0.461 182 A N 2.819 125.623 122.820 -0.027 0.000 2.450 182 A HA 0.530 4.849 4.320 -0.001 0.000 0.255 182 A C 0.684 178.249 177.584 -0.031 0.000 1.096 182 A CA -0.572 51.450 52.037 -0.025 0.000 0.778 182 A CB -0.134 18.855 19.000 -0.019 0.000 1.031 182 A HN 0.871 nan 8.150 nan 0.000 0.494 183 R N 1.892 122.373 120.500 -0.031 0.000 2.678 183 R HA 0.144 4.483 4.340 -0.001 0.000 0.264 183 R C -2.027 174.248 176.300 -0.040 0.000 0.995 183 R CA -0.265 55.810 56.100 -0.041 0.000 1.098 183 R CB -0.042 30.235 30.300 -0.039 0.000 0.949 183 R HN 0.587 nan 8.270 nan 0.000 0.422 184 P HA -0.017 nan 4.420 nan 0.000 0.281 184 P C -1.045 176.229 177.300 -0.044 0.000 1.252 184 P CA -0.220 62.855 63.100 -0.042 0.000 0.778 184 P CB 0.617 32.266 31.700 -0.085 0.000 0.895 185 N N 2.815 121.509 118.700 -0.010 0.000 2.497 185 N HA -0.016 4.723 4.740 -0.001 0.000 0.268 185 N C 1.155 176.608 175.510 -0.095 0.000 1.171 185 N CA -0.140 52.885 53.050 -0.042 0.000 0.948 185 N CB 0.635 39.124 38.487 0.003 0.000 1.069 185 N HN 0.388 nan 8.380 nan 0.000 0.460 186 R N 3.123 123.394 120.500 -0.382 0.000 2.115 186 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 186 R C 0.048 175.971 176.300 -0.628 0.000 1.111 186 R CA 1.209 56.947 56.100 -0.602 0.000 0.976 186 R CB 0.043 29.714 30.300 -1.047 0.000 0.870 186 R HN 0.538 nan 8.270 nan 0.000 0.445 187 F N 0.219 120.147 119.950 -0.036 0.000 2.883 187 F HA 0.418 4.944 4.527 -0.001 0.000 0.312 187 F C 0.727 176.435 175.800 -0.153 0.000 1.246 187 F CA -0.639 57.292 58.000 -0.115 0.000 1.238 187 F CB 0.589 39.536 39.000 -0.088 0.000 1.195 187 F HN -0.092 nan 8.300 nan 0.000 0.526 188 G N 0.067 108.782 108.800 -0.141 0.000 2.511 188 G HA2 0.312 4.271 3.960 -0.001 0.000 0.316 188 G HA3 0.312 4.271 3.960 -0.001 0.000 0.316 188 G C -0.788 173.918 174.900 -0.324 0.000 1.210 188 G CA -0.996 44.002 45.100 -0.171 0.000 0.969 188 G HN 0.172 nan 8.290 nan 0.000 0.492 189 K N 0.535 120.749 120.400 -0.311 0.000 2.491 189 K HA 0.118 4.438 4.320 -0.001 0.000 0.279 189 K C -0.066 176.259 176.600 -0.458 0.000 1.026 189 K CA 0.616 56.604 56.287 -0.497 0.000 1.070 189 K CB 0.108 32.182 32.500 -0.711 0.000 0.887 189 K HN 0.632 nan 8.250 nan 0.000 0.481 190 K N 1.641 121.849 120.400 -0.321 0.000 2.557 190 K HA 0.193 4.512 4.320 -0.001 0.000 0.257 190 K C -0.833 175.986 176.600 0.365 0.000 0.933 190 K CA -0.909 55.438 56.287 0.100 0.000 0.820 190 K CB 1.346 33.594 32.500 -0.420 0.000 1.330 190 K HN 0.578 nan 8.250 nan 0.000 0.432 191 T N -0.479 114.434 114.554 0.600 0.000 2.852 191 T HA 0.506 4.856 4.350 -0.001 0.000 0.281 191 T C 0.235 175.188 174.700 0.423 0.000 0.993 191 T CA -0.904 61.477 62.100 0.469 0.000 0.933 191 T CB 0.885 69.940 68.868 0.312 0.000 1.187 191 T HN 0.625 nan 8.240 nan 0.000 0.559 192 M N 1.965 121.666 119.600 0.168 0.000 2.149 192 M HA 0.407 4.886 4.480 -0.001 0.000 0.273 192 M C -1.998 174.260 176.300 -0.069 0.000 0.972 192 M CA -0.940 54.267 55.300 -0.156 0.000 0.984 192 M CB 1.607 33.874 32.600 -0.555 0.000 1.699 192 M HN 0.719 nan 8.290 nan 0.000 0.462 193 L N 7.103 128.286 121.223 -0.066 0.000 2.276 193 L HA 0.621 4.960 4.340 -0.001 0.000 0.286 193 L C -1.138 175.749 176.870 0.028 0.000 1.061 193 L CA -0.008 54.862 54.840 0.050 0.000 0.807 193 L CB 0.627 42.740 42.059 0.090 0.000 1.177 193 L HN 0.801 nan 8.230 nan 0.000 0.429 194 C N 4.168 123.508 119.300 0.067 0.000 2.369 194 C HA 0.842 5.301 4.460 -0.001 0.000 0.322 194 C C -0.142 174.765 174.990 -0.139 0.000 1.258 194 C CA -1.280 57.681 59.018 -0.095 0.000 1.487 194 C CB 0.379 28.036 27.740 -0.139 0.000 2.165 194 C HN 0.790 nan 8.230 nan 0.000 0.483 195 V N 3.892 123.616 119.914 -0.315 0.000 2.808 195 V HA 0.748 4.868 4.120 -0.001 0.000 0.308 195 V C -1.764 174.202 176.094 -0.213 0.000 1.099 195 V CA -0.241 62.038 62.300 -0.035 0.000 0.920 195 V CB 2.015 33.927 31.823 0.149 0.000 1.014 195 V HN 0.967 nan 8.190 nan 0.000 0.425 196 W N 6.895 128.379 121.300 0.306 0.000 2.702 196 W HA 0.661 5.321 4.660 -0.001 0.000 0.331 196 W C -1.036 175.659 176.519 0.294 0.000 1.049 196 W CA -0.646 56.853 57.345 0.256 0.000 1.230 196 W CB 2.035 31.633 29.460 0.229 0.000 1.408 196 W HN 0.835 nan 8.180 nan 0.000 0.492 197 W N 2.422 123.810 121.300 0.147 0.000 3.075 197 W HA 0.438 5.097 4.660 -0.001 0.000 0.334 197 W C -1.224 175.324 176.519 0.049 0.000 1.243 197 W CA -1.219 56.161 57.345 0.059 0.000 1.170 197 W CB 0.570 30.062 29.460 0.053 0.000 1.452 197 W HN 0.361 nan 8.180 nan 0.000 0.572 198 D N -0.789 119.711 120.400 0.168 0.000 2.687 198 D HA 0.149 4.788 4.640 -0.001 0.000 0.264 198 D C 1.268 177.686 176.300 0.197 0.000 1.091 198 D CA -0.501 53.516 54.000 0.029 0.000 1.123 198 D CB 0.810 41.662 40.800 0.086 0.000 1.407 198 D HN 0.472 nan 8.370 nan 0.000 0.591 199 Q N -0.005 119.891 119.800 0.158 0.000 2.268 199 Q HA -0.194 4.146 4.340 -0.001 0.000 0.210 199 Q C 0.800 177.017 176.000 0.361 0.000 0.988 199 Q CA 2.312 58.283 55.803 0.280 0.000 0.883 199 Q CB -0.188 28.710 28.738 0.267 0.000 0.911 199 Q HN 0.392 nan 8.270 nan 0.000 0.430 200 S N -0.277 115.564 115.700 0.235 0.000 2.341 200 S HA 0.303 4.772 4.470 -0.001 0.000 0.216 200 S C 0.896 175.500 174.600 0.007 0.000 1.034 200 S CA 0.409 58.697 58.200 0.147 0.000 0.964 200 S CB 0.210 63.459 63.200 0.083 0.000 0.882 200 S HN 0.678 nan 8.310 nan 0.000 0.469 201 G N 0.308 109.035 108.800 -0.121 0.000 2.815 201 G HA2 0.493 4.452 3.960 -0.001 0.000 0.305 201 G HA3 0.493 4.452 3.960 -0.001 0.000 0.305 201 G C -1.535 173.114 174.900 -0.417 0.000 1.277 201 G CA -0.328 44.458 45.100 -0.523 0.000 0.795 201 G HN 0.321 nan 8.290 nan 0.000 0.528 202 V N 1.989 121.614 119.914 -0.483 0.000 2.408 202 V HA 0.311 4.430 4.120 -0.001 0.000 0.267 202 V C 0.986 177.062 176.094 -0.030 0.000 1.047 202 V CA -0.537 61.638 62.300 -0.208 0.000 0.937 202 V CB 0.302 31.816 31.823 -0.514 0.000 0.999 202 V HN 0.563 nan 8.190 nan 0.000 0.472 203 I N 6.452 127.103 120.570 0.135 0.000 2.162 203 I HA 0.080 4.249 4.170 -0.001 0.000 0.238 203 I C 0.499 176.796 176.117 0.300 0.000 1.076 203 I CA 1.529 62.947 61.300 0.196 0.000 1.353 203 I CB -0.650 37.490 38.000 0.233 0.000 1.063 203 I HN 0.817 nan 8.210 nan 0.000 0.408 204 Y N 0.663 121.099 120.300 0.227 0.000 2.521 204 Y HA 0.437 4.986 4.550 -0.001 0.000 0.328 204 Y C -1.581 174.601 175.900 0.470 0.000 1.151 204 Y CA -1.569 56.692 58.100 0.269 0.000 1.054 204 Y CB 1.097 39.667 38.460 0.183 0.000 1.338 204 Y HN 0.125 nan 8.280 nan 0.000 0.453 205 Y N 2.288 122.314 120.300 -0.457 0.000 2.504 205 Y HA 0.754 5.304 4.550 -0.001 0.000 0.344 205 Y C -1.578 174.069 175.900 -0.421 0.000 1.023 205 Y CA -1.193 56.727 58.100 -0.299 0.000 1.020 205 Y CB 1.734 40.158 38.460 -0.061 0.000 1.282 205 Y HN 0.682 nan 8.280 nan 0.000 0.454 206 E N 2.741 122.808 120.200 -0.223 0.000 2.202 206 E HA 0.514 4.864 4.350 -0.001 0.000 0.272 206 E C -1.762 174.881 176.600 0.072 0.000 0.951 206 E CA -1.254 55.060 56.400 -0.143 0.000 0.813 206 E CB 2.350 32.110 29.700 0.100 0.000 1.151 206 E HN 0.682 nan 8.360 nan 0.000 0.398 207 L N 4.369 125.637 121.223 0.075 0.000 2.445 207 L HA 0.285 4.624 4.340 -0.001 0.000 0.252 207 L C -1.453 175.560 176.870 0.239 0.000 1.105 207 L CA -0.557 54.371 54.840 0.146 0.000 0.943 207 L CB 0.478 42.571 42.059 0.056 0.000 1.277 207 L HN 0.441 nan 8.230 nan 0.000 0.465 208 L N 4.416 125.752 121.223 0.190 0.000 2.660 208 L HA 0.008 4.348 4.340 -0.001 0.000 0.272 208 L C 0.737 177.770 176.870 0.271 0.000 1.194 208 L CA 0.876 55.836 54.840 0.198 0.000 0.945 208 L CB -0.279 41.853 42.059 0.121 0.000 1.212 208 L HN 0.479 nan 8.230 nan 0.000 0.490 209 K N 5.339 125.899 120.400 0.266 0.000 2.518 209 K HA 0.037 4.356 4.320 -0.001 0.000 0.276 209 K C -2.100 174.633 176.600 0.222 0.000 0.974 209 K CA -1.506 54.929 56.287 0.248 0.000 0.986 209 K CB -0.242 32.271 32.500 0.022 0.000 0.901 209 K HN 0.332 nan 8.250 nan 0.000 0.497 210 P HA -0.157 nan 4.420 nan 0.000 0.261 210 P C 0.295 177.656 177.300 0.102 0.000 1.158 210 P CA 1.283 64.470 63.100 0.145 0.000 0.758 210 P CB 0.147 31.858 31.700 0.019 0.000 0.763 211 G N 1.202 110.077 108.800 0.126 0.000 2.256 211 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.272 211 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.272 211 G C -0.006 174.988 174.900 0.158 0.000 1.076 211 G CA -0.172 44.993 45.100 0.108 0.000 0.882 211 G HN 0.550 nan 8.290 nan 0.000 0.497 212 E N -0.505 119.837 120.200 0.236 0.000 2.227 212 E HA 0.827 5.176 4.350 -0.001 0.000 0.268 212 E C 0.270 176.983 176.600 0.189 0.000 0.990 212 E CA -0.156 56.355 56.400 0.185 0.000 0.856 212 E CB 1.429 31.230 29.700 0.167 0.000 1.159 212 E HN 0.145 nan 8.360 nan 0.000 0.401 213 T N 1.002 115.637 114.554 0.135 0.000 2.907 213 T HA 0.540 4.889 4.350 -0.001 0.000 0.292 213 T C -1.462 173.303 174.700 0.107 0.000 1.043 213 T CA -0.590 61.582 62.100 0.120 0.000 1.003 213 T CB 0.984 69.919 68.868 0.111 0.000 1.084 213 T HN 0.152 nan 8.240 nan 0.000 0.483 214 V N 5.342 125.314 119.914 0.097 0.000 2.313 214 V HA 0.436 4.555 4.120 -0.001 0.000 0.278 214 V C -0.391 175.771 176.094 0.112 0.000 1.017 214 V CA -0.841 61.537 62.300 0.130 0.000 0.823 214 V CB 0.767 32.679 31.823 0.147 0.000 1.010 214 V HN 0.954 nan 8.190 nan 0.000 0.443 215 N N 4.115 122.891 118.700 0.128 0.000 2.432 215 N HA 0.655 5.394 4.740 -0.001 0.000 0.292 215 N C 1.095 176.688 175.510 0.138 0.000 1.193 215 N CA -0.185 52.928 53.050 0.105 0.000 0.878 215 N CB 1.552 40.090 38.487 0.084 0.000 1.252 215 N HN 0.397 nan 8.380 nan 0.000 0.520 216 A N 0.764 123.652 122.820 0.113 0.000 1.929 216 A HA -0.288 4.031 4.320 -0.001 0.000 0.221 216 A C 2.158 179.836 177.584 0.156 0.000 1.211 216 A CA 2.851 54.969 52.037 0.136 0.000 0.657 216 A CB -1.734 17.322 19.000 0.093 0.000 0.827 216 A HN 0.905 nan 8.150 nan 0.000 0.462 217 A N -0.480 122.408 122.820 0.113 0.000 1.845 217 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 217 A C 2.147 179.803 177.584 0.120 0.000 1.195 217 A CA 2.516 54.609 52.037 0.093 0.000 0.616 217 A CB -0.599 18.442 19.000 0.067 0.000 0.832 217 A HN 0.572 nan 8.150 nan 0.000 0.443 218 R N -1.321 119.266 120.500 0.144 0.000 2.113 218 R HA -0.243 4.096 4.340 -0.001 0.000 0.244 218 R C 1.921 178.362 176.300 0.235 0.000 1.142 218 R CA 2.468 58.671 56.100 0.172 0.000 0.953 218 R CB -1.266 29.144 30.300 0.183 0.000 0.860 218 R HN 0.572 nan 8.270 nan 0.000 0.438 219 Y N 1.210 121.595 120.300 0.141 0.000 2.165 219 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 219 Y C 2.139 178.082 175.900 0.072 0.000 1.155 219 Y CA 2.218 60.422 58.100 0.173 0.000 1.164 219 Y CB -0.387 38.216 38.460 0.238 0.000 0.978 219 Y HN 0.302 nan 8.280 nan 0.000 0.513 220 Q N -0.720 119.118 119.800 0.062 0.000 2.030 220 Q HA -0.326 4.013 4.340 -0.001 0.000 0.204 220 Q C 2.267 178.181 176.000 -0.142 0.000 0.986 220 Q CA 1.877 57.625 55.803 -0.092 0.000 0.843 220 Q CB -0.337 28.381 28.738 -0.034 0.000 0.904 220 Q HN 0.412 nan 8.270 nan 0.000 0.420 221 Q N 1.048 120.815 119.800 -0.055 0.000 2.047 221 Q HA -0.269 4.071 4.340 -0.001 0.000 0.211 221 Q C 1.920 177.858 176.000 -0.103 0.000 1.005 221 Q CA 2.226 57.996 55.803 -0.054 0.000 0.866 221 Q CB -0.209 28.540 28.738 0.018 0.000 0.938 221 Q HN 0.399 nan 8.270 nan 0.000 0.414 222 Q N -0.814 118.944 119.800 -0.070 0.000 2.014 222 Q HA -0.200 4.140 4.340 -0.001 0.000 0.207 222 Q C 2.028 177.773 176.000 -0.425 0.000 0.993 222 Q CA 1.427 57.159 55.803 -0.118 0.000 0.850 222 Q CB -0.370 28.382 28.738 0.023 0.000 0.916 222 Q HN 0.287 nan 8.270 nan 0.000 0.417 223 L N 0.892 121.776 121.223 -0.565 0.000 1.978 223 L HA -0.247 4.092 4.340 -0.001 0.000 0.218 223 L C 2.262 178.845 176.870 -0.478 0.000 1.075 223 L CA 1.760 56.225 54.840 -0.626 0.000 0.767 223 L CB -0.968 40.708 42.059 -0.639 0.000 0.890 223 L HN 0.297 nan 8.230 nan 0.000 0.434 224 I N -0.804 119.530 120.570 -0.393 0.000 2.163 224 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 224 I C 2.223 178.152 176.117 -0.312 0.000 1.085 224 I CA 1.227 62.329 61.300 -0.330 0.000 1.347 224 I CB -0.484 37.367 38.000 -0.248 0.000 1.044 224 I HN 0.399 nan 8.210 nan 0.000 0.408 225 N N 0.925 119.423 118.700 -0.337 0.000 2.149 225 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 225 N C 1.903 176.970 175.510 -0.738 0.000 1.019 225 N CA 1.279 54.056 53.050 -0.454 0.000 0.857 225 N CB -0.345 37.905 38.487 -0.395 0.000 0.997 225 N HN 0.241 nan 8.380 nan 0.000 0.426 226 L N 1.882 122.677 121.223 -0.715 0.000 1.989 226 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 226 L C 1.855 178.580 176.870 -0.241 0.000 1.071 226 L CA 1.780 56.288 54.840 -0.553 0.000 0.749 226 L CB -1.115 40.679 42.059 -0.442 0.000 0.890 226 L HN 0.202 nan 8.230 nan 0.000 0.431 227 N N -0.587 118.039 118.700 -0.123 0.000 2.084 227 N HA -0.297 4.442 4.740 -0.001 0.000 0.190 227 N C 2.175 177.649 175.510 -0.059 0.000 1.030 227 N CA 1.375 54.439 53.050 0.023 0.000 0.849 227 N CB -0.072 38.385 38.487 -0.052 0.000 1.012 227 N HN 0.342 nan 8.380 nan 0.000 0.423 228 R N 0.580 120.991 120.500 -0.149 0.000 2.112 228 R HA -0.188 4.152 4.340 -0.001 0.000 0.242 228 R C 2.180 178.419 176.300 -0.100 0.000 1.137 228 R CA 2.076 58.099 56.100 -0.128 0.000 0.944 228 R CB -0.422 29.780 30.300 -0.163 0.000 0.857 228 R HN 0.316 nan 8.270 nan 0.000 0.435 229 A N 0.313 123.036 122.820 -0.163 0.000 1.969 229 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 229 A C 2.148 179.733 177.584 0.002 0.000 1.169 229 A CA 1.216 53.205 52.037 -0.079 0.000 0.635 229 A CB -0.516 18.417 19.000 -0.111 0.000 0.810 229 A HN 0.448 nan 8.150 nan 0.000 0.445 230 L N -0.683 120.547 121.223 0.011 0.000 2.027 230 L HA -0.225 4.114 4.340 -0.001 0.000 0.206 230 L C 2.759 179.682 176.870 0.089 0.000 1.074 230 L CA 1.494 56.382 54.840 0.080 0.000 0.745 230 L CB -0.362 41.764 42.059 0.111 0.000 0.898 230 L HN 0.380 nan 8.230 nan 0.000 0.433 231 Q N 0.474 120.313 119.800 0.066 0.000 2.047 231 Q HA -0.302 4.038 4.340 -0.001 0.000 0.211 231 Q C 2.181 178.207 176.000 0.043 0.000 1.005 231 Q CA 2.660 58.498 55.803 0.059 0.000 0.866 231 Q CB -0.627 28.128 28.738 0.029 0.000 0.938 231 Q HN 0.679 nan 8.270 nan 0.000 0.414 232 R N 0.024 120.541 120.500 0.028 0.000 2.153 232 R HA 0.055 4.395 4.340 -0.001 0.000 0.218 232 R C 2.033 178.348 176.300 0.025 0.000 1.072 232 R CA 0.692 56.805 56.100 0.022 0.000 0.990 232 R CB -0.064 30.246 30.300 0.016 0.000 0.889 232 R HN 0.009 nan 8.270 nan 0.000 0.452 233 K N 0.542 120.965 120.400 0.039 0.000 2.098 233 K HA 0.085 4.404 4.320 -0.001 0.000 0.203 233 K C 0.444 177.060 176.600 0.026 0.000 1.051 233 K CA 0.562 56.874 56.287 0.040 0.000 0.957 233 K CB 0.267 32.805 32.500 0.064 0.000 0.738 233 K HN 0.041 nan 8.250 nan 0.000 0.447 234 R N 1.419 121.942 120.500 0.038 0.000 2.471 234 R HA 0.175 4.514 4.340 -0.001 0.000 0.292 234 R C -2.161 174.109 176.300 -0.049 0.000 1.192 234 R CA -2.064 54.017 56.100 -0.032 0.000 1.257 234 R CB 0.546 30.837 30.300 -0.015 0.000 1.130 234 R HN -0.025 nan 8.270 nan 0.000 0.558 235 P HA -0.172 nan 4.420 nan 0.000 0.220 235 P C -0.172 177.119 177.300 -0.015 0.000 1.144 235 P CA 1.350 64.436 63.100 -0.024 0.000 0.800 235 P CB 0.433 32.115 31.700 -0.030 0.000 0.772 236 E N -4.332 115.838 120.200 -0.050 0.000 3.918 236 E HA 0.178 4.527 4.350 -0.001 0.000 0.183 236 E C -0.589 176.017 176.600 0.010 0.000 1.021 236 E CA -0.775 55.616 56.400 -0.016 0.000 1.431 236 E CB -1.237 28.445 29.700 -0.030 0.000 1.140 236 E HN 0.032 nan 8.360 nan 0.000 0.435 242 H N 1.490 120.640 119.070 0.135 0.000 2.685 242 H HA 0.366 4.922 4.556 -0.001 0.000 0.307 242 H C -0.830 174.609 175.328 0.185 0.000 1.017 242 H CA -0.408 55.741 56.048 0.168 0.000 1.237 242 H CB 1.040 30.928 29.762 0.211 0.000 1.409 242 H HN 0.104 nan 8.280 nan 0.000 0.488 243 R N 2.758 123.399 120.500 0.235 0.000 2.538 243 R HA 0.120 4.459 4.340 -0.001 0.000 0.282 243 R C -0.580 175.703 176.300 -0.029 0.000 1.009 243 R CA -0.235 55.930 56.100 0.109 0.000 1.063 243 R CB 0.339 30.694 30.300 0.090 0.000 0.945 243 R HN 0.245 nan 8.270 nan 0.000 0.414 244 V N 6.637 126.451 119.914 -0.167 0.000 2.572 244 V HA 0.096 4.216 4.120 -0.001 0.000 0.291 244 V C 0.311 176.199 176.094 -0.343 0.000 1.039 244 V CA 0.001 62.013 62.300 -0.479 0.000 1.055 244 V CB 1.119 32.461 31.823 -0.802 0.000 0.969 244 V HN 0.596 nan 8.190 nan 0.000 0.482 245 I N 6.076 126.449 120.570 -0.329 0.000 2.355 245 I HA 0.350 4.519 4.170 -0.001 0.000 0.288 245 I C -0.436 175.579 176.117 -0.169 0.000 0.999 245 I CA -0.478 60.706 61.300 -0.194 0.000 1.163 245 I CB 0.986 38.874 38.000 -0.187 0.000 1.316 245 I HN 0.453 nan 8.210 nan 0.000 0.454 246 F N 7.856 127.657 119.950 -0.248 0.000 2.388 246 F HA 0.532 5.058 4.527 -0.001 0.000 0.358 246 F C -0.689 175.034 175.800 -0.127 0.000 1.122 246 F CA -0.841 57.005 58.000 -0.256 0.000 1.056 246 F CB 1.324 40.178 39.000 -0.243 0.000 1.155 246 F HN 0.331 nan 8.300 nan 0.000 0.461 247 L N 8.337 129.225 121.223 -0.559 0.000 2.298 247 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 247 L C -1.218 175.451 176.870 -0.335 0.000 1.013 247 L CA -0.168 54.501 54.840 -0.286 0.000 0.824 247 L CB 0.541 42.491 42.059 -0.182 0.000 1.221 247 L HN 0.771 nan 8.230 nan 0.000 0.418 248 H N 1.161 120.079 119.070 -0.252 0.000 3.046 248 H HA 0.579 5.134 4.556 -0.001 0.000 0.363 248 H C -1.465 173.837 175.328 -0.043 0.000 1.203 248 H CA -1.252 54.726 56.048 -0.117 0.000 1.169 248 H CB 1.170 30.988 29.762 0.094 0.000 1.851 248 H HN 0.594 nan 8.280 nan 0.000 0.546 249 D N 1.248 121.639 120.400 -0.015 0.000 2.382 249 D HA -0.056 4.584 4.640 -0.001 0.000 0.240 249 D C -0.034 176.223 176.300 -0.072 0.000 1.146 249 D CA -0.626 53.337 54.000 -0.062 0.000 0.897 249 D CB 0.540 41.341 40.800 0.003 0.000 1.197 249 D HN 0.599 nan 8.370 nan 0.000 0.432 250 N N 0.366 119.037 118.700 -0.048 0.000 2.878 250 N HA 0.250 4.989 4.740 -0.001 0.000 0.282 250 N C 0.052 175.443 175.510 -0.199 0.000 1.284 250 N CA -0.197 52.793 53.050 -0.099 0.000 1.053 250 N CB -0.322 38.158 38.487 -0.012 0.000 1.382 250 N HN 0.559 nan 8.380 nan 0.000 0.529 251 A N 2.066 124.659 122.820 -0.378 0.000 2.536 251 A HA 0.083 4.402 4.320 -0.001 0.000 0.234 251 A C -0.486 176.895 177.584 -0.338 0.000 1.076 251 A CA -0.666 51.075 52.037 -0.493 0.000 0.769 251 A CB 0.250 18.627 19.000 -1.037 0.000 1.020 251 A HN 0.159 nan 8.150 nan 0.000 0.508 252 P HA -0.123 nan 4.420 nan 0.000 0.218 252 P C 1.544 178.775 177.300 -0.115 0.000 1.149 252 P CA 1.743 64.764 63.100 -0.132 0.000 0.817 252 P CB 0.149 31.795 31.700 -0.091 0.000 0.785 253 S N -0.540 115.047 115.700 -0.188 0.000 2.335 253 S HA -0.132 4.337 4.470 -0.001 0.000 0.217 253 S C 1.919 176.507 174.600 -0.019 0.000 1.032 253 S CA 0.869 59.007 58.200 -0.103 0.000 0.985 253 S CB -1.167 61.954 63.200 -0.132 0.000 0.896 253 S HN 0.338 nan 8.310 nan 0.000 0.445 254 H N -0.796 118.136 119.070 -0.229 0.000 2.489 254 H HA -0.009 4.546 4.556 -0.001 0.000 0.293 254 H C 2.070 177.407 175.328 0.015 0.000 1.066 254 H CA 1.209 57.189 56.048 -0.114 0.000 1.305 254 H CB -0.096 29.471 29.762 -0.325 0.000 1.386 254 H HN 0.300 nan 8.280 nan 0.000 0.551 255 T N -0.001 114.583 114.554 0.051 0.000 3.067 255 T HA 0.257 4.606 4.350 -0.001 0.000 0.257 255 T C 1.042 175.784 174.700 0.070 0.000 1.105 255 T CA 0.188 62.318 62.100 0.050 0.000 1.104 255 T CB -0.281 68.582 68.868 -0.008 0.000 0.925 255 T HN 0.390 nan 8.240 nan 0.000 0.498 256 A N 0.830 123.695 122.820 0.074 0.000 2.466 256 A HA 0.358 4.677 4.320 -0.001 0.000 0.238 256 A C 1.412 179.045 177.584 0.081 0.000 1.074 256 A CA -0.187 51.891 52.037 0.069 0.000 0.774 256 A CB 0.142 19.183 19.000 0.067 0.000 1.015 256 A HN 0.498 nan 8.150 nan 0.000 0.498 257 R N 1.368 121.903 120.500 0.058 0.000 2.115 257 R HA -0.054 4.285 4.340 -0.001 0.000 0.226 257 R C 2.185 178.512 176.300 0.045 0.000 1.100 257 R CA 1.496 57.626 56.100 0.049 0.000 0.980 257 R CB -0.414 29.907 30.300 0.034 0.000 0.875 257 R HN 0.868 nan 8.270 nan 0.000 0.445 258 A N 0.287 123.136 122.820 0.048 0.000 1.881 258 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 258 A C 2.195 179.806 177.584 0.044 0.000 1.215 258 A CA 2.217 54.279 52.037 0.041 0.000 0.648 258 A CB -0.948 18.083 19.000 0.052 0.000 0.832 258 A HN 0.221 nan 8.150 nan 0.000 0.455 259 V N -0.630 119.339 119.914 0.091 0.000 2.358 259 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 259 V C 2.561 178.697 176.094 0.069 0.000 1.047 259 V CA 2.250 64.620 62.300 0.116 0.000 1.035 259 V CB -0.892 31.099 31.823 0.279 0.000 0.658 259 V HN 0.538 nan 8.190 nan 0.000 0.452 260 R N 0.377 120.929 120.500 0.088 0.000 2.134 260 R HA -0.231 4.108 4.340 -0.001 0.000 0.248 260 R C 2.051 178.350 176.300 -0.001 0.000 1.143 260 R CA 2.373 58.510 56.100 0.061 0.000 0.957 260 R CB -0.514 29.825 30.300 0.064 0.000 0.867 260 R HN 0.576 nan 8.270 nan 0.000 0.441 261 D N -1.090 119.302 120.400 -0.013 0.000 2.097 261 D HA -0.111 4.528 4.640 -0.001 0.000 0.195 261 D C 1.787 178.028 176.300 -0.098 0.000 0.989 261 D CA 1.696 55.668 54.000 -0.047 0.000 0.827 261 D CB -0.557 40.222 40.800 -0.035 0.000 0.966 261 D HN 0.222 nan 8.370 nan 0.000 0.456 262 T N 0.848 115.335 114.554 -0.111 0.000 2.881 262 T HA -0.032 4.318 4.350 -0.001 0.000 0.270 262 T C 2.121 176.635 174.700 -0.311 0.000 1.068 262 T CA 0.475 62.458 62.100 -0.195 0.000 1.131 262 T CB -0.078 68.683 68.868 -0.179 0.000 0.871 262 T HN 0.105 nan 8.240 nan 0.000 0.479 263 L N 0.862 121.933 121.223 -0.253 0.000 2.049 263 L HA -0.012 4.327 4.340 -0.001 0.000 0.203 263 L C 2.928 179.627 176.870 -0.286 0.000 1.074 263 L CA 1.261 55.903 54.840 -0.329 0.000 0.749 263 L CB -0.477 41.481 42.059 -0.168 0.000 0.907 263 L HN 0.382 nan 8.230 nan 0.000 0.439 264 E N -0.084 120.022 120.200 -0.157 0.000 2.265 264 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 264 E C 1.706 178.215 176.600 -0.153 0.000 0.996 264 E CA 1.744 58.075 56.400 -0.116 0.000 0.832 264 E CB -0.426 29.238 29.700 -0.061 0.000 0.756 264 E HN 0.549 nan 8.360 nan 0.000 0.491 265 T N -0.247 114.190 114.554 -0.195 0.000 2.985 265 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 265 T C 1.901 176.441 174.700 -0.266 0.000 1.076 265 T CA 0.397 62.381 62.100 -0.194 0.000 1.135 265 T CB -0.301 68.463 68.868 -0.173 0.000 0.890 265 T HN 0.112 nan 8.240 nan 0.000 0.480 266 L N 1.474 122.438 121.223 -0.431 0.000 2.551 266 L HA 0.142 4.481 4.340 -0.001 0.000 0.228 266 L C 1.102 177.716 176.870 -0.428 0.000 1.153 266 L CA 0.061 54.540 54.840 -0.602 0.000 0.851 266 L CB -1.114 40.180 42.059 -1.275 0.000 0.959 266 L HN 0.460 nan 8.230 nan 0.000 0.451 267 N N 0.811 119.354 118.700 -0.261 0.000 2.717 267 N HA -0.228 4.511 4.740 -0.001 0.000 0.298 267 N C -1.233 174.304 175.510 0.045 0.000 1.128 267 N CA 0.060 53.046 53.050 -0.106 0.000 0.778 267 N CB -0.097 38.369 38.487 -0.035 0.000 0.972 267 N HN 0.176 nan 8.380 nan 0.000 0.573 268 W N 1.679 122.900 121.300 -0.131 0.000 2.639 268 W HA 0.390 5.049 4.660 -0.001 0.000 0.347 268 W C 0.610 177.074 176.519 -0.092 0.000 1.067 268 W CA -0.893 56.372 57.345 -0.133 0.000 1.218 268 W CB 0.570 29.905 29.460 -0.209 0.000 1.393 268 W HN 0.255 nan 8.180 nan 0.000 0.557 269 E N 1.554 121.849 120.200 0.159 0.000 2.259 269 E HA 0.360 4.709 4.350 -0.001 0.000 0.281 269 E C -0.625 176.037 176.600 0.103 0.000 1.027 269 E CA -0.346 56.098 56.400 0.074 0.000 0.838 269 E CB 1.095 30.788 29.700 -0.012 0.000 1.066 269 E HN 0.239 nan 8.360 nan 0.000 0.401 270 V N 3.952 123.937 119.914 0.117 0.000 2.406 270 V HA 0.281 4.400 4.120 -0.001 0.000 0.272 270 V C 0.466 176.623 176.094 0.105 0.000 1.043 270 V CA -0.784 61.618 62.300 0.170 0.000 0.915 270 V CB 0.552 32.515 31.823 0.234 0.000 0.988 270 V HN 0.655 nan 8.190 nan 0.000 0.466 271 L N 6.500 127.775 121.223 0.088 0.000 2.416 271 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 271 L C -1.878 175.060 176.870 0.113 0.000 1.161 271 L CA -1.331 53.534 54.840 0.042 0.000 0.845 271 L CB 1.510 43.597 42.059 0.047 0.000 1.119 271 L HN 0.515 nan 8.230 nan 0.000 0.464 272 P HA 0.111 nan 4.420 nan 0.000 0.271 272 P C -1.051 176.342 177.300 0.156 0.000 1.216 272 P CA 0.133 63.282 63.100 0.082 0.000 0.771 272 P CB 0.456 32.156 31.700 -0.001 0.000 0.864 273 H N 1.048 120.153 119.070 0.058 0.000 2.690 273 H HA 0.637 5.192 4.556 -0.001 0.000 0.368 273 H C -1.037 174.323 175.328 0.053 0.000 1.150 273 H CA -0.955 55.133 56.048 0.068 0.000 1.174 273 H CB 2.221 32.044 29.762 0.102 0.000 1.684 273 H HN 0.442 nan 8.280 nan 0.000 0.538 274 A N 2.401 124.906 122.820 -0.526 0.000 2.306 274 A HA 0.611 4.930 4.320 -0.001 0.000 0.314 274 A C 0.019 177.515 177.584 -0.146 0.000 1.164 274 A CA -0.096 51.790 52.037 -0.252 0.000 0.822 274 A CB 0.480 19.356 19.000 -0.207 0.000 1.130 274 A HN 0.786 nan 8.150 nan 0.000 0.496 275 A N 1.052 123.879 122.820 0.011 0.000 2.520 275 A HA 0.409 4.728 4.320 -0.001 0.000 0.235 275 A C -0.063 177.621 177.584 0.168 0.000 1.065 275 A CA 0.474 52.549 52.037 0.063 0.000 0.764 275 A CB -0.810 18.319 19.000 0.215 0.000 1.002 275 A HN 1.578 nan 8.150 nan 0.000 0.502 276 Y N 0.169 120.496 120.300 0.046 0.000 3.305 276 Y HA -0.190 4.359 4.550 -0.001 0.000 0.212 276 Y C 0.872 176.890 175.900 0.196 0.000 1.248 276 Y CA 1.101 59.255 58.100 0.089 0.000 1.359 276 Y CB -2.060 36.453 38.460 0.089 0.000 1.407 276 Y HN 0.485 nan 8.280 nan 0.000 0.572 277 S N -0.346 115.503 115.700 0.248 0.000 2.474 277 S HA 0.188 4.657 4.470 -0.001 0.000 0.224 277 S C -1.217 173.586 174.600 0.339 0.000 1.209 277 S CA -0.499 57.859 58.200 0.264 0.000 1.212 277 S CB 0.716 63.959 63.200 0.072 0.000 1.137 277 S HN 0.231 nan 8.310 nan 0.000 0.446 278 P HA -0.100 nan 4.420 nan 0.000 0.221 278 P C 1.051 178.575 177.300 0.374 0.000 1.150 278 P CA 1.036 64.327 63.100 0.319 0.000 0.800 278 P CB -0.062 31.779 31.700 0.235 0.000 0.787 279 D N -0.560 120.023 120.400 0.306 0.000 2.384 279 D HA -0.120 4.519 4.640 -0.001 0.000 0.222 279 D C 1.236 177.690 176.300 0.257 0.000 0.976 279 D CA 0.651 54.791 54.000 0.234 0.000 0.915 279 D CB -0.478 40.344 40.800 0.038 0.000 0.896 279 D HN 0.117 nan 8.370 nan 0.000 0.523 280 L N 0.001 121.454 121.223 0.383 0.000 2.693 280 L HA 0.400 4.740 4.340 -0.001 0.000 0.235 280 L C 0.535 177.766 176.870 0.601 0.000 1.127 280 L CA -0.338 54.759 54.840 0.429 0.000 0.914 280 L CB -0.268 42.050 42.059 0.433 0.000 1.193 280 L HN 0.032 nan 8.230 nan 0.000 0.502 281 A N -0.103 123.103 122.820 0.642 0.000 2.267 281 A HA 0.614 4.933 4.320 -0.001 0.000 0.315 281 A C -1.606 176.111 177.584 0.221 0.000 1.297 281 A CA -1.118 51.175 52.037 0.426 0.000 0.865 281 A CB 0.853 20.015 19.000 0.269 0.000 1.165 281 A HN -0.011 nan 8.150 nan 0.000 0.513 282 P HA -0.226 nan 4.420 nan 0.000 0.216 282 P C 1.679 178.877 177.300 -0.169 0.000 1.157 282 P CA 2.268 65.104 63.100 -0.440 0.000 0.880 282 P CB 0.198 31.781 31.700 -0.195 0.000 0.791 283 S N -0.714 115.041 115.700 0.093 0.000 2.370 283 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 283 S C 1.587 176.031 174.600 -0.260 0.000 1.033 283 S CA 1.655 59.857 58.200 0.003 0.000 1.011 283 S CB -1.110 62.084 63.200 -0.011 0.000 0.852 283 S HN 0.254 nan 8.310 nan 0.000 0.457 284 D N 0.954 121.399 120.400 0.075 0.000 2.085 284 D HA -0.048 4.591 4.640 -0.001 0.000 0.199 284 D C 2.027 178.455 176.300 0.213 0.000 0.981 284 D CA 1.383 55.574 54.000 0.319 0.000 0.834 284 D CB -0.413 40.588 40.800 0.336 0.000 0.992 284 D HN 0.705 nan 8.370 nan 0.000 0.457 285 Y N -0.781 119.651 120.300 0.220 0.000 2.516 285 Y HA 0.099 4.649 4.550 -0.001 0.000 0.291 285 Y C 2.037 178.045 175.900 0.181 0.000 1.131 285 Y CA 1.019 59.231 58.100 0.186 0.000 1.281 285 Y CB -0.405 38.159 38.460 0.174 0.000 1.013 285 Y HN 0.079 nan 8.280 nan 0.000 0.554 286 H N -0.880 117.928 119.070 -0.436 0.000 2.326 286 H HA 0.106 4.662 4.556 -0.001 0.000 0.272 286 H C 1.696 176.898 175.328 -0.209 0.000 0.949 286 H CA 0.690 56.579 56.048 -0.264 0.000 1.175 286 H CB -0.206 29.331 29.762 -0.375 0.000 1.462 286 H HN 0.214 nan 8.280 nan 0.000 0.514 287 L N -0.015 121.079 121.223 -0.213 0.000 2.007 287 L HA 0.000 4.340 4.340 -0.001 0.000 0.205 287 L C 1.484 178.356 176.870 0.003 0.000 1.073 287 L CA 1.665 56.350 54.840 -0.259 0.000 0.744 287 L CB -0.967 40.684 42.059 -0.681 0.000 0.898 287 L HN 0.248 nan 8.230 nan 0.000 0.435 288 F N 0.572 120.568 119.950 0.076 0.000 2.134 288 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 288 F C 2.634 178.470 175.800 0.060 0.000 1.097 288 F CA 0.956 58.993 58.000 0.062 0.000 1.264 288 F CB -1.736 37.292 39.000 0.048 0.000 1.001 288 F HN 0.229 nan 8.300 nan 0.000 0.479 289 A N -0.773 122.195 122.820 0.247 0.000 1.917 289 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 289 A C 2.494 180.226 177.584 0.247 0.000 1.182 289 A CA 2.237 54.397 52.037 0.206 0.000 0.633 289 A CB -1.313 17.785 19.000 0.164 0.000 0.819 289 A HN 0.353 nan 8.150 nan 0.000 0.448 290 S N -1.280 114.541 115.700 0.201 0.000 2.356 290 S HA -0.204 4.266 4.470 -0.001 0.000 0.223 290 S C 2.096 176.881 174.600 0.307 0.000 1.032 290 S CA 1.817 60.192 58.200 0.292 0.000 1.005 290 S CB -0.385 63.068 63.200 0.422 0.000 0.867 290 S HN 0.573 nan 8.310 nan 0.000 0.449 291 M N 0.718 120.419 119.600 0.169 0.000 2.108 291 M HA -0.078 4.401 4.480 -0.001 0.000 0.261 291 M C 2.067 178.280 176.300 -0.144 0.000 1.066 291 M CA 1.774 56.889 55.300 -0.308 0.000 1.107 291 M CB -0.822 31.564 32.600 -0.357 0.000 1.356 291 M HN 0.508 nan 8.290 nan 0.000 0.406 292 G N -0.650 108.144 108.800 -0.010 0.000 2.476 292 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 292 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 292 G C 1.221 176.061 174.900 -0.099 0.000 1.164 292 G CA 1.209 46.264 45.100 -0.074 0.000 0.768 292 G HN 0.579 nan 8.290 nan 0.000 0.560 293 H N 0.614 119.670 119.070 -0.023 0.000 2.352 293 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 293 H C 2.946 178.266 175.328 -0.015 0.000 1.097 293 H CA 1.275 57.320 56.048 -0.005 0.000 1.311 293 H CB -0.169 29.617 29.762 0.041 0.000 1.377 293 H HN 0.437 nan 8.280 nan 0.000 0.504 294 A N 0.895 123.787 122.820 0.120 0.000 2.066 294 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 294 A C 2.420 179.984 177.584 -0.034 0.000 1.157 294 A CA 0.603 52.711 52.037 0.118 0.000 0.670 294 A CB -0.434 18.635 19.000 0.115 0.000 0.804 294 A HN 0.254 nan 8.150 nan 0.000 0.453 295 L N -0.878 120.209 121.223 -0.227 0.000 2.529 295 L HA 0.211 4.550 4.340 -0.001 0.000 0.223 295 L C 1.402 178.081 176.870 -0.318 0.000 1.113 295 L CA -0.037 54.553 54.840 -0.418 0.000 0.861 295 L CB -0.367 41.464 42.059 -0.381 0.000 1.012 295 L HN 0.351 nan 8.230 nan 0.000 0.461 296 A N 0.363 123.062 122.820 -0.201 0.000 2.425 296 A HA 0.095 4.414 4.320 -0.001 0.000 0.242 296 A C 1.085 178.566 177.584 -0.172 0.000 1.077 296 A CA 0.131 52.063 52.037 -0.175 0.000 0.781 296 A CB 0.275 19.197 19.000 -0.130 0.000 1.020 296 A HN 0.489 nan 8.150 nan 0.000 0.494 297 E N -1.589 118.512 120.200 -0.164 0.000 3.680 297 E HA -0.262 4.087 4.350 -0.001 0.000 0.309 297 E C 0.255 176.734 176.600 -0.202 0.000 0.793 297 E CA 1.665 57.977 56.400 -0.146 0.000 1.083 297 E CB -0.984 28.660 29.700 -0.095 0.000 1.548 297 E HN 0.797 nan 8.360 nan 0.000 0.456 298 Q N 0.267 119.879 119.800 -0.314 0.000 2.222 298 Q HA 0.425 4.765 4.340 -0.001 0.000 0.252 298 Q C -0.755 174.879 176.000 -0.610 0.000 0.926 298 Q CA -0.366 55.141 55.803 -0.492 0.000 0.899 298 Q CB 0.840 29.146 28.738 -0.720 0.000 1.250 298 Q HN 0.264 nan 8.270 nan 0.000 0.441 299 R N 2.187 122.301 120.500 -0.643 0.000 2.713 299 R HA 0.342 4.681 4.340 -0.001 0.000 0.282 299 R C -1.450 174.552 176.300 -0.496 0.000 1.472 299 R CA -0.559 55.196 56.100 -0.575 0.000 1.060 299 R CB 0.058 30.219 30.300 -0.231 0.000 1.237 299 R HN 0.308 nan 8.270 nan 0.000 0.484 300 F N 2.275 122.103 119.950 -0.205 0.000 2.456 300 F HA 0.206 4.732 4.527 -0.001 0.000 0.358 300 F C 1.141 176.910 175.800 -0.051 0.000 1.095 300 F CA -0.840 57.055 58.000 -0.174 0.000 1.216 300 F CB 0.706 39.514 39.000 -0.320 0.000 1.125 300 F HN 0.566 nan 8.300 nan 0.000 0.549 301 D N -0.065 120.474 120.400 0.231 0.000 2.354 301 D HA -0.009 4.631 4.640 -0.001 0.000 0.209 301 D C 0.294 176.822 176.300 0.379 0.000 1.015 301 D CA 0.304 54.482 54.000 0.296 0.000 0.867 301 D CB 0.012 40.914 40.800 0.170 0.000 0.933 301 D HN 0.398 nan 8.370 nan 0.000 0.520 302 S N -1.036 114.860 115.700 0.327 0.000 2.526 302 S HA 0.285 4.755 4.470 -0.001 0.000 0.293 302 S C 0.652 175.443 174.600 0.318 0.000 1.092 302 S CA -0.917 57.489 58.200 0.343 0.000 0.980 302 S CB 1.420 64.755 63.200 0.226 0.000 1.048 302 S HN 0.137 nan 8.310 nan 0.000 0.483 303 Y N 2.916 123.393 120.300 0.295 0.000 2.181 303 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 303 Y C 2.191 178.110 175.900 0.031 0.000 1.179 303 Y CA 2.367 60.584 58.100 0.195 0.000 1.179 303 Y CB -0.111 38.491 38.460 0.238 0.000 0.973 303 Y HN 0.848 nan 8.280 nan 0.000 0.519 304 E N -0.812 119.560 120.200 0.288 0.000 2.216 304 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 304 E C 2.264 178.872 176.600 0.015 0.000 0.988 304 E CA 1.022 57.511 56.400 0.148 0.000 0.834 304 E CB -0.625 29.218 29.700 0.238 0.000 0.772 304 E HN 0.402 nan 8.360 nan 0.000 0.479 305 S N 0.884 116.602 115.700 0.030 0.000 2.383 305 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 305 S C 2.139 176.648 174.600 -0.151 0.000 1.030 305 S CA 1.110 59.335 58.200 0.041 0.000 1.002 305 S CB -0.202 63.088 63.200 0.149 0.000 0.829 305 S HN 0.158 nan 8.310 nan 0.000 0.467 306 V N 1.357 120.951 119.914 -0.533 0.000 2.332 306 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 306 V C 2.318 178.163 176.094 -0.414 0.000 1.055 306 V CA 1.934 63.659 62.300 -0.958 0.000 1.038 306 V CB -0.516 30.682 31.823 -1.041 0.000 0.651 306 V HN 0.411 nan 8.190 nan 0.000 0.450 307 K N 0.269 120.506 120.400 -0.271 0.000 2.057 307 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 307 K C 2.283 178.914 176.600 0.052 0.000 1.050 307 K CA 1.538 57.790 56.287 -0.058 0.000 0.935 307 K CB -0.142 32.338 32.500 -0.033 0.000 0.715 307 K HN 0.323 nan 8.250 nan 0.000 0.439 308 K N -0.630 119.800 120.400 0.050 0.000 2.103 308 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 308 K C 1.798 178.447 176.600 0.081 0.000 1.048 308 K CA 1.673 58.008 56.287 0.080 0.000 0.930 308 K CB -0.209 32.347 32.500 0.092 0.000 0.716 308 K HN 0.292 nan 8.250 nan 0.000 0.444 309 W N 0.478 121.726 121.300 -0.086 0.000 2.378 309 W HA -0.175 4.484 4.660 -0.001 0.000 0.313 309 W C 1.524 177.974 176.519 -0.114 0.000 1.197 309 W CA 0.791 58.091 57.345 -0.075 0.000 1.304 309 W CB -0.309 29.097 29.460 -0.090 0.000 1.148 309 W HN 0.020 nan 8.180 nan 0.000 0.494 310 L N 0.936 122.236 121.223 0.128 0.000 1.990 310 L HA -0.293 4.046 4.340 -0.001 0.000 0.213 310 L C 2.123 178.908 176.870 -0.142 0.000 1.072 310 L CA 2.183 56.951 54.840 -0.121 0.000 0.755 310 L CB -1.617 40.376 42.059 -0.110 0.000 0.889 310 L HN 0.002 nan 8.230 nan 0.000 0.432 311 D N -0.444 119.996 120.400 0.067 0.000 2.106 311 D HA -0.221 4.418 4.640 -0.001 0.000 0.191 311 D C 2.133 178.454 176.300 0.035 0.000 0.997 311 D CA 1.456 55.548 54.000 0.154 0.000 0.834 311 D CB -0.014 40.891 40.800 0.174 0.000 0.956 311 D HN 0.470 nan 8.370 nan 0.000 0.448 312 E N -0.771 119.384 120.200 -0.074 0.000 2.204 312 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 312 E C 1.882 178.336 176.600 -0.244 0.000 0.989 312 E CA 0.300 56.611 56.400 -0.148 0.000 0.824 312 E CB -0.032 29.559 29.700 -0.181 0.000 0.756 312 E HN 0.338 nan 8.360 nan 0.000 0.477 313 W N 0.516 121.451 121.300 -0.609 0.000 2.378 313 W HA -0.165 4.495 4.660 -0.001 0.000 0.313 313 W C 1.620 177.869 176.519 -0.450 0.000 1.197 313 W CA 1.277 58.175 57.345 -0.744 0.000 1.304 313 W CB -0.493 28.306 29.460 -1.101 0.000 1.148 313 W HN -0.019 nan 8.180 nan 0.000 0.494 314 F N 0.697 120.512 119.950 -0.225 0.000 2.171 314 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 314 F C 2.505 178.164 175.800 -0.236 0.000 1.090 314 F CA 1.805 59.642 58.000 -0.271 0.000 1.293 314 F CB -1.609 37.325 39.000 -0.110 0.000 1.013 314 F HN -0.017 nan 8.300 nan 0.000 0.486 315 A N -0.229 122.596 122.820 0.008 0.000 1.898 315 A HA 0.078 4.397 4.320 -0.001 0.000 0.216 315 A C 2.304 179.824 177.584 -0.108 0.000 1.181 315 A CA 1.469 53.488 52.037 -0.029 0.000 0.620 315 A CB -1.153 17.840 19.000 -0.011 0.000 0.819 315 A HN 0.257 nan 8.150 nan 0.000 0.442 316 A N -1.114 121.588 122.820 -0.197 0.000 2.208 316 A HA 0.155 4.474 4.320 -0.001 0.000 0.209 316 A C 1.078 178.465 177.584 -0.328 0.000 1.161 316 A CA 0.170 52.069 52.037 -0.230 0.000 0.782 316 A CB -0.124 18.735 19.000 -0.235 0.000 0.816 316 A HN 0.229 nan 8.150 nan 0.000 0.477 317 K N 1.424 121.556 120.400 -0.446 0.000 2.319 317 K HA 0.068 4.387 4.320 -0.001 0.000 0.265 317 K C -0.139 176.330 176.600 -0.218 0.000 1.000 317 K CA -0.163 55.800 56.287 -0.539 0.000 0.943 317 K CB 0.348 32.414 32.500 -0.723 0.000 0.950 317 K HN 0.350 nan 8.250 nan 0.000 0.485 318 D N 0.617 120.911 120.400 -0.176 0.000 2.393 318 D HA -0.021 4.619 4.640 -0.001 0.000 0.246 318 D C 0.658 177.056 176.300 0.163 0.000 1.275 318 D CA 0.037 54.039 54.000 0.004 0.000 0.979 318 D CB 0.760 41.584 40.800 0.040 0.000 1.101 318 D HN 0.334 nan 8.370 nan 0.000 0.505 319 D N -0.220 120.274 120.400 0.157 0.000 2.197 319 D HA -0.092 4.548 4.640 -0.001 0.000 0.212 319 D C 1.409 177.898 176.300 0.314 0.000 0.963 319 D CA 0.364 54.490 54.000 0.210 0.000 0.864 319 D CB 0.200 41.054 40.800 0.090 0.000 1.009 319 D HN 0.533 nan 8.370 nan 0.000 0.479 320 E N 0.283 120.613 120.200 0.217 0.000 2.204 320 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 320 E C 1.958 178.758 176.600 0.334 0.000 0.990 320 E CA 0.275 56.814 56.400 0.232 0.000 0.821 320 E CB -0.120 29.642 29.700 0.103 0.000 0.750 320 E HN 0.178 nan 8.360 nan 0.000 0.477 321 F N 0.470 120.504 119.950 0.140 0.000 2.120 321 F HA -0.306 4.220 4.527 -0.001 0.000 0.300 321 F C 1.465 177.267 175.800 0.004 0.000 1.095 321 F CA 1.654 59.678 58.000 0.039 0.000 1.249 321 F CB -0.440 38.471 39.000 -0.149 0.000 0.995 321 F HN 0.046 nan 8.300 nan 0.000 0.480 322 Y N -1.577 118.883 120.300 0.266 0.000 2.153 322 Y HA -0.164 4.385 4.550 -0.001 0.000 0.289 322 Y C 2.314 178.306 175.900 0.154 0.000 1.127 322 Y CA 1.678 59.879 58.100 0.168 0.000 1.131 322 Y CB -1.597 37.071 38.460 0.346 0.000 0.995 322 Y HN 0.226 nan 8.280 nan 0.000 0.505 323 W N 1.695 123.131 121.300 0.225 0.000 2.280 323 W HA -0.359 4.300 4.660 -0.001 0.000 0.332 323 W C 2.409 178.928 176.519 -0.000 0.000 1.300 323 W CA 2.758 60.164 57.345 0.101 0.000 1.274 323 W CB -0.437 29.034 29.460 0.018 0.000 1.141 323 W HN -0.051 nan 8.180 nan 0.000 0.474 324 R N -0.401 120.164 120.500 0.107 0.000 2.115 324 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 324 R C 2.597 178.650 176.300 -0.411 0.000 1.133 324 R CA 2.101 58.119 56.100 -0.137 0.000 0.935 324 R CB -1.555 28.719 30.300 -0.043 0.000 0.853 324 R HN 0.413 nan 8.270 nan 0.000 0.433 325 G N 1.646 109.956 108.800 -0.817 0.000 2.631 325 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 325 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 325 G C 1.339 176.050 174.900 -0.315 0.000 1.214 325 G CA 1.250 45.749 45.100 -1.002 0.000 0.785 325 G HN 0.128 nan 8.290 nan 0.000 0.596 326 I N 0.444 120.892 120.570 -0.203 0.000 2.226 326 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 326 I C 2.267 178.131 176.117 -0.421 0.000 1.100 326 I CA 1.236 62.380 61.300 -0.261 0.000 1.374 326 I CB -1.312 36.551 38.000 -0.228 0.000 1.057 326 I HN 0.310 nan 8.210 nan 0.000 0.413 327 H N 0.748 119.427 119.070 -0.652 0.000 2.547 327 H HA -0.019 4.536 4.556 -0.001 0.000 0.272 327 H C 1.990 176.978 175.328 -0.567 0.000 0.989 327 H CA 0.498 56.084 56.048 -0.770 0.000 1.214 327 H CB 0.449 29.399 29.762 -1.355 0.000 1.389 327 H HN 0.348 nan 8.280 nan 0.000 0.577 328 K N 0.442 120.633 120.400 -0.348 0.000 2.103 328 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 328 K C 2.053 178.367 176.600 -0.477 0.000 1.048 328 K CA 0.381 56.492 56.287 -0.294 0.000 0.930 328 K CB 0.042 32.483 32.500 -0.098 0.000 0.716 328 K HN 0.130 nan 8.250 nan 0.000 0.444 329 L N 0.617 121.495 121.223 -0.574 0.000 2.058 329 L HA -0.244 4.095 4.340 -0.001 0.000 0.226 329 L C -0.752 175.161 176.870 -1.596 0.000 1.089 329 L CA 2.447 56.667 54.840 -1.032 0.000 0.799 329 L CB -2.192 39.240 42.059 -1.044 0.000 0.900 329 L HN 0.155 nan 8.230 nan 0.000 0.442 330 P HA -0.153 nan 4.420 nan 0.000 0.212 330 P C 1.375 178.284 177.300 -0.651 0.000 1.180 330 P CA 1.468 63.852 63.100 -1.193 0.000 0.902 330 P CB -0.106 30.859 31.700 -1.225 0.000 0.778 331 E N -0.518 119.380 120.200 -0.503 0.000 2.268 331 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 331 E C 2.125 178.494 176.600 -0.385 0.000 0.995 331 E CA 0.734 56.932 56.400 -0.336 0.000 0.836 331 E CB -0.859 28.690 29.700 -0.252 0.000 0.763 331 E HN -0.017 nan 8.360 nan 0.000 0.491 332 R N 0.164 120.366 120.500 -0.497 0.000 2.115 332 R HA -0.074 4.265 4.340 -0.001 0.000 0.230 332 R C 1.305 177.341 176.300 -0.441 0.000 1.111 332 R CA 1.444 57.228 56.100 -0.527 0.000 0.976 332 R CB -0.185 29.788 30.300 -0.544 0.000 0.870 332 R HN 0.407 nan 8.270 nan 0.000 0.445 333 W N 0.795 121.921 121.300 -0.290 0.000 2.444 333 W HA -0.013 4.646 4.660 -0.001 0.000 0.308 333 W C 1.871 178.237 176.519 -0.255 0.000 1.183 333 W CA 0.170 57.383 57.345 -0.220 0.000 1.340 333 W CB -1.120 28.247 29.460 -0.153 0.000 1.138 333 W HN 0.154 nan 8.180 nan 0.000 0.510 334 E N 0.484 120.671 120.200 -0.022 0.000 2.253 334 E HA -0.240 4.109 4.350 -0.001 0.000 0.202 334 E C 1.991 178.497 176.600 -0.157 0.000 1.014 334 E CA 1.674 58.028 56.400 -0.077 0.000 0.823 334 E CB -0.106 29.531 29.700 -0.104 0.000 0.736 334 E HN 0.274 nan 8.360 nan 0.000 0.478 335 K N -0.133 120.068 120.400 -0.332 0.000 2.021 335 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 335 K C 2.458 178.843 176.600 -0.359 0.000 1.047 335 K CA 1.022 57.019 56.287 -0.483 0.000 0.943 335 K CB -0.412 31.489 32.500 -0.999 0.000 0.725 335 K HN 0.241 nan 8.250 nan 0.000 0.439 336 c N 0.896 119.280 118.600 -0.359 0.000 2.401 336 c HA -0.111 4.459 4.570 -0.001 0.000 0.276 336 c C 2.504 176.637 174.090 0.071 0.000 1.233 336 c CA 0.938 57.334 56.329 0.113 0.000 1.753 336 c CB -0.767 41.897 42.510 0.258 0.000 2.029 336 c HN 0.329 nan 8.230 nan 0.000 0.478 337 V N 1.300 121.221 119.914 0.011 0.000 2.591 337 V HA 0.118 4.237 4.120 -0.001 0.000 0.249 337 V C 2.746 178.842 176.094 0.004 0.000 1.053 337 V CA 2.055 64.360 62.300 0.008 0.000 1.068 337 V CB -0.706 31.118 31.823 0.001 0.000 0.689 337 V HN 0.670 nan 8.190 nan 0.000 0.462 338 A N -1.085 121.728 122.820 -0.012 0.000 2.172 338 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 338 A C 2.255 179.852 177.584 0.022 0.000 1.154 338 A CA 1.785 53.819 52.037 -0.005 0.000 0.701 338 A CB -0.364 18.620 19.000 -0.027 0.000 0.789 338 A HN 0.550 nan 8.150 nan 0.000 0.465 339 S N -0.306 115.423 115.700 0.048 0.000 2.535 339 S HA 0.085 4.555 4.470 -0.001 0.000 0.214 339 S C -0.145 174.481 174.600 0.043 0.000 0.980 339 S CA 0.037 58.280 58.200 0.071 0.000 0.907 339 S CB -0.091 63.194 63.200 0.142 0.000 0.790 339 S HN 0.624 nan 8.310 nan 0.000 0.510 340 D N 1.252 121.669 120.400 0.028 0.000 2.705 340 D HA -0.151 4.488 4.640 -0.001 0.000 0.240 340 D C 0.724 177.026 176.300 0.004 0.000 1.137 340 D CA 0.767 54.775 54.000 0.012 0.000 0.677 340 D CB -1.528 39.276 40.800 0.007 0.000 1.049 340 D HN 0.674 nan 8.370 nan 0.000 0.427 341 G N 0.142 108.949 108.800 0.011 0.000 2.212 341 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.255 341 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.255 341 G C 0.220 175.086 174.900 -0.058 0.000 1.062 341 G CA 0.847 45.937 45.100 -0.016 0.000 0.815 341 G HN 0.519 nan 8.290 nan 0.000 0.497 342 K N -1.224 119.170 120.400 -0.011 0.000 2.240 342 K HA 0.678 4.997 4.320 -0.001 0.000 0.237 342 K C -0.004 176.542 176.600 -0.090 0.000 1.027 342 K CA -0.946 55.311 56.287 -0.050 0.000 0.937 342 K CB 0.629 33.154 32.500 0.042 0.000 1.171 342 K HN 0.124 nan 8.250 nan 0.000 0.479 343 Y N 2.328 122.631 120.300 0.005 0.000 2.539 343 Y HA 0.130 4.679 4.550 -0.001 0.000 0.352 343 Y C -0.085 175.755 175.900 -0.100 0.000 1.004 343 Y CA -0.696 57.321 58.100 -0.137 0.000 1.278 343 Y CB -0.083 38.292 38.460 -0.140 0.000 1.136 343 Y HN 0.313 nan 8.280 nan 0.000 0.528 344 F N 0.297 120.340 119.950 0.155 0.000 2.410 344 F HA 0.564 5.090 4.527 -0.001 0.000 0.334 344 F C -0.057 175.809 175.800 0.110 0.000 1.134 344 F CA -1.125 56.933 58.000 0.097 0.000 1.227 344 F CB 0.592 39.623 39.000 0.052 0.000 1.194 344 F HN 0.370 nan 8.300 nan 0.000 0.571 345 E N 0.000 120.268 120.200 0.114 0.000 2.725 345 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.407 56.400 0.011 0.000 0.976 345 E CB 0.000 29.702 29.700 0.003 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440