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 1jof_1_F DATA FIRST_RESID 1 DATA SEQUENCE PLHHLXIGTW TPPGAIFTVQ FDDEKLTCKL IKRTEIPQDE PISWXTFDHE DATA SEQUENCE RKNIYGAAXK KWSSFAVKSP TEIVHEASHP IGGHPRANDA DTNTRAIFLL DATA SEQUENCE AAKQPPYAVY ANPFYKFAGY GNVFSVSETG KLEKNVQNYE YQENTGIHGX DATA SEQUENCE VFDPTETYLY SADLTANKLW THRKLASGEV ELVGSVDAPD PGDHPRWVAX DATA SEQUENCE HPTGNYLYAL XEAGNRICEY VIDPATHXPV YTHHSFPLIP PGIPDRDPET DATA SEQUENCE GKGLYRADVC ALTFSGKYXF ASSRANKFEL QGYIAGFKLR DCGSIEKQLF DATA SEQUENCE LSPTPTSGGH SNAVSPCPWS DEWXAITDDQ EGWLEIYRWK DEFLHRVARV DATA SEQUENCE RIPEPGFGXN AIWYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.023 177.300 -0.462 0.000 1.155 1 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 1 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 2 L N 1.511 122.469 121.223 -0.442 0.000 2.343 2 L HA 0.608 4.947 4.340 -0.000 0.000 0.275 2 L C 0.071 176.552 176.870 -0.648 0.000 1.056 2 L CA -0.727 53.826 54.840 -0.478 0.000 0.804 2 L CB 0.700 42.624 42.059 -0.225 0.000 1.203 2 L HN 0.375 nan 8.230 nan 0.000 0.440 3 H N 0.304 119.273 119.070 -0.169 0.000 2.894 3 H HA 0.580 5.136 4.556 -0.001 0.000 0.368 3 H C -1.210 173.981 175.328 -0.228 0.000 1.181 3 H CA -0.791 55.304 56.048 0.078 0.000 1.146 3 H CB 2.142 32.138 29.762 0.390 0.000 1.839 3 H HN 0.549 nan 8.280 nan 0.000 0.557 4 H N -0.057 119.296 119.070 0.472 0.000 2.806 4 H HA 0.490 5.046 4.556 -0.000 0.000 0.367 4 H C -0.756 174.722 175.328 0.250 0.000 1.136 4 H CA -0.493 55.734 56.048 0.298 0.000 1.178 4 H CB 1.607 31.518 29.762 0.247 0.000 1.718 4 H HN 0.206 nan 8.280 nan 0.000 0.540 8 G N 1.286 110.094 108.800 0.014 0.000 2.971 8 G HA2 0.907 4.866 3.960 -0.000 0.000 0.235 8 G HA3 0.907 4.866 3.960 -0.000 0.000 0.235 8 G C -0.849 174.115 174.900 0.108 0.000 1.351 8 G CA -0.042 45.112 45.100 0.090 0.000 1.039 8 G HN 0.774 nan 8.290 nan 0.000 0.563 9 T N -3.942 110.704 114.554 0.153 0.000 2.896 9 T HA 0.334 4.683 4.350 -0.000 0.000 0.297 9 T C 0.060 174.893 174.700 0.222 0.000 1.108 9 T CA -0.664 61.545 62.100 0.182 0.000 1.004 9 T CB 1.975 71.000 68.868 0.260 0.000 1.159 9 T HN 0.710 nan 8.240 nan 0.000 0.499 10 W N 1.419 122.737 121.300 0.031 0.000 3.003 10 W HA 0.267 4.927 4.660 -0.000 0.000 0.257 10 W C -0.710 175.812 176.519 0.004 0.000 1.308 10 W CA 0.137 57.485 57.345 0.005 0.000 1.529 10 W CB 0.188 29.629 29.460 -0.033 0.000 1.115 10 W HN 0.665 nan 8.180 nan 0.000 0.659 11 T N 0.779 115.374 114.554 0.068 0.000 2.883 11 T HA 0.340 4.690 4.350 -0.000 0.000 0.301 11 T C -2.675 172.038 174.700 0.023 0.000 1.158 11 T CA -1.046 61.045 62.100 -0.015 0.000 1.007 11 T CB 2.358 71.287 68.868 0.102 0.000 1.186 11 T HN -0.414 nan 8.240 nan 0.000 0.499 12 P HA 0.290 nan 4.420 nan 0.000 0.274 12 P C -2.490 174.833 177.300 0.039 0.000 1.237 12 P CA -1.231 61.872 63.100 0.004 0.000 0.793 12 P CB -0.119 31.569 31.700 -0.020 0.000 0.977 13 P HA 0.112 nan 4.420 nan 0.000 0.275 13 P C 0.026 177.344 177.300 0.030 0.000 1.227 13 P CA 0.003 63.117 63.100 0.022 0.000 0.781 13 P CB 0.581 32.291 31.700 0.017 0.000 0.906 14 G N 1.274 110.073 108.800 -0.002 0.000 2.441 14 G HA2 0.488 4.448 3.960 -0.000 0.000 0.243 14 G HA3 0.488 4.448 3.960 -0.000 0.000 0.243 14 G C -0.638 174.227 174.900 -0.057 0.000 1.281 14 G CA -0.014 45.080 45.100 -0.011 0.000 0.854 14 G HN 0.767 nan 8.290 nan 0.000 0.560 15 A N 1.461 124.228 122.820 -0.088 0.000 2.599 15 A HA 0.622 4.942 4.320 -0.000 0.000 0.294 15 A C -1.025 176.358 177.584 -0.334 0.000 1.055 15 A CA -0.645 51.219 52.037 -0.289 0.000 0.683 15 A CB 0.927 19.641 19.000 -0.476 0.000 1.278 15 A HN 0.696 nan 8.150 nan 0.000 0.412 16 I N 1.441 121.736 120.570 -0.459 0.000 2.378 16 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 16 I C -1.227 174.657 176.117 -0.389 0.000 0.992 16 I CA -0.326 60.778 61.300 -0.326 0.000 1.154 16 I CB 1.348 39.115 38.000 -0.388 0.000 1.315 16 I HN 0.531 nan 8.210 nan 0.000 0.448 17 F N 3.366 123.302 119.950 -0.024 0.000 2.421 17 F HA 0.411 4.938 4.527 -0.000 0.000 0.337 17 F C 0.610 176.402 175.800 -0.012 0.000 1.105 17 F CA -0.550 57.444 58.000 -0.010 0.000 1.049 17 F CB 1.644 40.667 39.000 0.037 0.000 1.139 17 F HN 0.241 nan 8.300 nan 0.000 0.479 18 T N 3.455 118.087 114.554 0.129 0.000 2.772 18 T HA 0.525 4.874 4.350 -0.000 0.000 0.288 18 T C -0.398 174.375 174.700 0.121 0.000 0.994 18 T CA -0.509 61.651 62.100 0.100 0.000 0.951 18 T CB 0.974 69.868 68.868 0.044 0.000 0.933 18 T HN 0.240 nan 8.240 nan 0.000 0.447 19 V N 3.852 123.832 119.914 0.111 0.000 2.547 19 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 19 V C 0.045 176.176 176.094 0.062 0.000 1.040 19 V CA -0.843 61.500 62.300 0.072 0.000 0.913 19 V CB 1.881 33.727 31.823 0.039 0.000 0.992 19 V HN 0.791 nan 8.190 nan 0.000 0.449 20 Q N 2.885 122.702 119.800 0.027 0.000 2.316 20 Q HA 0.534 4.874 4.340 -0.000 0.000 0.264 20 Q C -1.818 174.193 176.000 0.019 0.000 0.987 20 Q CA -0.586 55.164 55.803 -0.088 0.000 0.852 20 Q CB 1.697 30.381 28.738 -0.090 0.000 1.287 20 Q HN 0.641 nan 8.270 nan 0.000 0.448 21 F N 4.112 123.967 119.950 -0.158 0.000 2.477 21 F HA 0.351 4.878 4.527 -0.001 0.000 0.335 21 F C -1.195 174.554 175.800 -0.085 0.000 1.130 21 F CA -1.289 56.659 58.000 -0.088 0.000 0.948 21 F CB 1.484 40.459 39.000 -0.043 0.000 1.154 21 F HN 0.499 nan 8.300 nan 0.000 0.439 22 D N 5.119 125.189 120.400 -0.550 0.000 2.359 22 D HA 0.107 4.747 4.640 -0.000 0.000 0.230 22 D C 0.437 176.157 176.300 -0.966 0.000 1.118 22 D CA -0.109 53.542 54.000 -0.582 0.000 0.844 22 D CB 1.038 41.672 40.800 -0.276 0.000 1.059 22 D HN 0.708 nan 8.370 nan 0.000 0.493 23 D N 2.198 122.025 120.400 -0.955 0.000 2.363 23 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 23 D C 0.973 177.147 176.300 -0.210 0.000 1.020 23 D CA 0.672 54.202 54.000 -0.784 0.000 0.892 23 D CB 0.248 40.808 40.800 -0.401 0.000 0.900 23 D HN 0.477 nan 8.370 nan 0.000 0.531 24 E N -0.145 119.946 120.200 -0.183 0.000 2.175 24 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 24 E C 1.585 178.165 176.600 -0.033 0.000 0.934 24 E CA 0.144 56.513 56.400 -0.051 0.000 0.870 24 E CB 0.340 30.009 29.700 -0.051 0.000 0.838 24 E HN 0.092 nan 8.360 nan 0.000 0.474 25 K N 0.432 120.787 120.400 -0.075 0.000 2.361 25 K HA 0.149 4.468 4.320 -0.000 0.000 0.196 25 K C -0.019 176.581 176.600 -0.000 0.000 1.039 25 K CA 0.151 56.420 56.287 -0.031 0.000 1.001 25 K CB 0.438 32.913 32.500 -0.041 0.000 0.795 25 K HN 0.064 nan 8.250 nan 0.000 0.495 26 L N 2.379 123.584 121.223 -0.031 0.000 3.632 26 L HA -0.212 4.127 4.340 -0.000 0.000 0.510 26 L C -0.300 176.656 176.870 0.143 0.000 1.299 26 L CA 0.395 55.299 54.840 0.106 0.000 0.829 26 L CB -2.223 39.945 42.059 0.183 0.000 1.559 26 L HN 0.348 nan 8.230 nan 0.000 0.857 27 T N -3.471 111.146 114.554 0.105 0.000 2.901 27 T HA 0.756 5.105 4.350 -0.000 0.000 0.293 27 T C -0.418 174.387 174.700 0.176 0.000 1.084 27 T CA -0.762 61.407 62.100 0.115 0.000 1.008 27 T CB 2.660 71.554 68.868 0.044 0.000 1.170 27 T HN 0.151 nan 8.240 nan 0.000 0.509 28 C N 1.185 120.562 119.300 0.127 0.000 2.547 28 C HA 1.020 5.480 4.460 -0.000 0.000 0.313 28 C C 0.033 175.059 174.990 0.060 0.000 1.191 28 C CA -0.325 58.761 59.018 0.113 0.000 1.474 28 C CB 0.561 28.360 27.740 0.098 0.000 2.081 28 C HN 1.369 nan 8.230 nan 0.000 0.476 29 K N 2.345 122.769 120.400 0.041 0.000 2.501 29 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 29 K C -1.186 175.423 176.600 0.016 0.000 0.934 29 K CA -0.551 55.747 56.287 0.019 0.000 0.797 29 K CB 1.350 33.858 32.500 0.013 0.000 1.270 29 K HN 0.775 nan 8.250 nan 0.000 0.431 30 L N 3.466 124.687 121.223 -0.003 0.000 2.360 30 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 30 L C 0.870 177.754 176.870 0.024 0.000 1.121 30 L CA -0.118 54.726 54.840 0.006 0.000 0.845 30 L CB 0.413 42.454 42.059 -0.030 0.000 1.143 30 L HN 0.829 nan 8.230 nan 0.000 0.452 31 I N 0.846 121.443 120.570 0.046 0.000 4.154 31 I HA 0.513 4.682 4.170 -0.000 0.000 0.334 31 I C -0.175 175.954 176.117 0.021 0.000 1.371 31 I CA -0.326 60.997 61.300 0.039 0.000 1.110 31 I CB 0.133 38.174 38.000 0.068 0.000 1.085 31 I HN 0.563 nan 8.210 nan 0.000 0.398 32 K N 1.839 122.252 120.400 0.021 0.000 2.592 32 K HA 0.389 4.708 4.320 -0.000 0.000 0.259 32 K C -1.527 175.032 176.600 -0.069 0.000 0.937 32 K CA -0.445 55.827 56.287 -0.024 0.000 0.874 32 K CB 1.444 33.919 32.500 -0.042 0.000 1.339 32 K HN 0.234 nan 8.250 nan 0.000 0.425 33 R N 3.024 123.440 120.500 -0.141 0.000 2.310 33 R HA 0.450 4.790 4.340 -0.000 0.000 0.316 33 R C -1.036 175.075 176.300 -0.315 0.000 1.004 33 R CA -0.337 55.550 56.100 -0.355 0.000 0.900 33 R CB 1.082 31.213 30.300 -0.282 0.000 1.152 33 R HN 0.636 nan 8.270 nan 0.000 0.513 34 T N 3.562 117.907 114.554 -0.348 0.000 2.728 34 T HA 0.075 4.425 4.350 -0.000 0.000 0.296 34 T C -0.262 174.286 174.700 -0.253 0.000 0.940 34 T CA -0.245 61.711 62.100 -0.241 0.000 1.013 34 T CB 1.019 69.763 68.868 -0.207 0.000 0.912 34 T HN 0.526 nan 8.240 nan 0.000 0.484 35 E N 3.504 123.606 120.200 -0.164 0.000 2.373 35 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 35 E C -0.158 176.398 176.600 -0.073 0.000 1.032 35 E CA -0.396 55.928 56.400 -0.127 0.000 0.889 35 E CB 0.484 30.137 29.700 -0.079 0.000 0.984 35 E HN 0.658 nan 8.360 nan 0.000 0.425 36 I N 0.186 120.714 120.570 -0.071 0.000 3.174 36 I HA 0.536 4.706 4.170 -0.000 0.000 0.313 36 I C -2.551 173.532 176.117 -0.056 0.000 1.155 36 I CA -3.211 58.077 61.300 -0.021 0.000 0.977 36 I CB 1.811 39.819 38.000 0.014 0.000 1.248 36 I HN 0.293 nan 8.210 nan 0.000 0.453 37 P HA -0.050 nan 4.420 nan 0.000 0.252 37 P C 0.801 178.072 177.300 -0.048 0.000 1.136 37 P CA 1.111 64.163 63.100 -0.079 0.000 0.778 37 P CB 0.493 32.122 31.700 -0.119 0.000 0.722 38 Q N 4.095 123.875 119.800 -0.034 0.000 2.224 38 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 38 Q C 1.246 177.229 176.000 -0.029 0.000 0.998 38 Q CA 2.318 58.105 55.803 -0.027 0.000 0.895 38 Q CB -1.239 27.487 28.738 -0.019 0.000 0.926 38 Q HN 0.716 nan 8.270 nan 0.000 0.417 39 D N -1.544 118.836 120.400 -0.034 0.000 2.388 39 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 39 D C -0.214 176.055 176.300 -0.052 0.000 1.133 39 D CA 0.178 54.153 54.000 -0.042 0.000 0.831 39 D CB 0.156 40.932 40.800 -0.040 0.000 0.962 39 D HN 0.723 nan 8.370 nan 0.000 0.502 40 E N 1.783 121.956 120.200 -0.045 0.000 3.582 40 E HA 0.181 4.531 4.350 -0.000 0.000 0.217 40 E C -2.414 174.174 176.600 -0.020 0.000 1.092 40 E CA -1.663 54.714 56.400 -0.040 0.000 1.365 40 E CB 1.043 30.723 29.700 -0.033 0.000 1.278 40 E HN 0.280 nan 8.360 nan 0.000 0.439 41 P HA 0.024 nan 4.420 nan 0.000 0.268 41 P C -0.130 177.176 177.300 0.010 0.000 1.205 41 P CA 0.261 63.358 63.100 -0.005 0.000 0.771 41 P CB 1.049 32.743 31.700 -0.009 0.000 0.858 42 I N 2.551 123.142 120.570 0.034 0.000 2.291 42 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 42 I C 1.596 177.780 176.117 0.112 0.000 1.050 42 I CA -0.097 61.240 61.300 0.063 0.000 1.245 42 I CB 0.661 38.673 38.000 0.020 0.000 1.405 42 I HN 0.339 nan 8.210 nan 0.000 0.478 43 S N 5.686 121.495 115.700 0.182 0.000 2.558 43 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 43 S C 0.151 175.009 174.600 0.430 0.000 0.975 43 S CA -0.200 58.189 58.200 0.315 0.000 0.912 43 S CB 0.346 63.783 63.200 0.396 0.000 0.776 43 S HN 0.774 nan 8.310 nan 0.000 0.526 47 F N 2.731 122.772 119.950 0.151 0.000 2.378 47 F HA 0.452 4.979 4.527 -0.001 0.000 0.325 47 F C 1.260 177.164 175.800 0.174 0.000 1.097 47 F CA -0.499 57.564 58.000 0.105 0.000 1.079 47 F CB 0.994 40.093 39.000 0.165 0.000 1.240 47 F HN 0.694 nan 8.300 nan 0.000 0.519 48 D N 0.055 120.660 120.400 0.342 0.000 2.447 48 D HA -0.037 4.603 4.640 -0.000 0.000 0.265 48 D C 1.235 177.742 176.300 0.344 0.000 1.250 48 D CA -0.131 54.121 54.000 0.421 0.000 1.046 48 D CB -0.186 40.841 40.800 0.379 0.000 1.095 48 D HN 0.696 nan 8.370 nan 0.000 0.555 49 H N -1.164 118.019 119.070 0.188 0.000 2.518 49 H HA -0.011 4.545 4.556 -0.000 0.000 0.289 49 H C 0.213 175.580 175.328 0.066 0.000 1.051 49 H CA 1.236 57.364 56.048 0.133 0.000 1.280 49 H CB -0.100 29.719 29.762 0.094 0.000 1.380 49 H HN 0.588 nan 8.280 nan 0.000 0.566 50 E N 0.295 120.238 120.200 -0.428 0.000 2.583 50 E HA 0.204 4.553 4.350 -0.000 0.000 0.213 50 E C -0.007 176.458 176.600 -0.224 0.000 0.989 50 E CA -0.414 55.779 56.400 -0.344 0.000 0.991 50 E CB 0.725 30.145 29.700 -0.466 0.000 1.040 50 E HN 0.220 nan 8.360 nan 0.000 0.481 51 R N 0.495 120.906 120.500 -0.148 0.000 3.641 51 R HA -0.220 4.119 4.340 -0.000 0.000 0.286 51 R C 0.592 176.851 176.300 -0.068 0.000 1.153 51 R CA 0.639 56.578 56.100 -0.267 0.000 0.775 51 R CB -1.194 28.702 30.300 -0.672 0.000 1.215 51 R HN 0.097 nan 8.270 nan 0.000 0.474 52 K N -0.234 120.164 120.400 -0.004 0.000 2.354 52 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 52 K C 0.348 177.006 176.600 0.097 0.000 1.038 52 K CA 0.279 56.594 56.287 0.046 0.000 1.052 52 K CB 0.366 32.852 32.500 -0.023 0.000 0.861 52 K HN 0.219 nan 8.250 nan 0.000 0.535 53 N N 0.504 119.259 118.700 0.092 0.000 2.284 53 N HA 0.403 5.143 4.740 -0.000 0.000 0.289 53 N C -1.199 174.262 175.510 -0.082 0.000 1.179 53 N CA -0.524 52.513 53.050 -0.021 0.000 0.774 53 N CB 2.503 40.879 38.487 -0.185 0.000 1.548 53 N HN -0.128 nan 8.380 nan 0.000 0.473 54 I N 1.959 122.437 120.570 -0.153 0.000 2.466 54 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 54 I C -1.105 174.910 176.117 -0.170 0.000 1.026 54 I CA -0.626 60.543 61.300 -0.219 0.000 1.078 54 I CB 1.197 39.093 38.000 -0.173 0.000 1.249 54 I HN 0.384 nan 8.210 nan 0.000 0.429 55 Y N 3.714 124.111 120.300 0.162 0.000 2.446 55 Y HA 0.755 5.305 4.550 -0.000 0.000 0.338 55 Y C 0.694 176.707 175.900 0.187 0.000 1.055 55 Y CA -0.918 57.298 58.100 0.194 0.000 1.101 55 Y CB 2.155 40.698 38.460 0.138 0.000 1.221 55 Y HN 0.531 nan 8.280 nan 0.000 0.460 56 G N 0.179 109.235 108.800 0.426 0.000 2.667 56 G HA2 0.587 4.547 3.960 -0.000 0.000 0.298 56 G HA3 0.587 4.547 3.960 -0.000 0.000 0.298 56 G C -1.611 173.549 174.900 0.433 0.000 1.377 56 G CA -1.075 44.233 45.100 0.348 0.000 0.964 56 G HN 0.797 nan 8.290 nan 0.000 0.493 57 A N 0.504 123.579 122.820 0.425 0.000 2.415 57 A HA 0.762 5.082 4.320 -0.000 0.000 0.309 57 A C 0.689 178.326 177.584 0.088 0.000 1.356 57 A CA 0.449 52.670 52.037 0.307 0.000 0.998 57 A CB -0.183 19.080 19.000 0.437 0.000 1.145 57 A HN 1.712 nan 8.150 nan 0.000 0.545 61 K N -0.268 119.981 120.400 -0.252 0.000 2.395 61 K HA 0.474 4.793 4.320 -0.000 0.000 0.245 61 K C -0.913 175.508 176.600 -0.299 0.000 1.017 61 K CA -0.385 55.784 56.287 -0.198 0.000 0.852 61 K CB 1.200 33.672 32.500 -0.046 0.000 1.311 61 K HN -0.069 nan 8.250 nan 0.000 0.452 62 W N 1.454 122.795 121.300 0.068 0.000 2.336 62 W HA 0.271 4.930 4.660 -0.001 0.000 0.315 62 W C 0.251 176.775 176.519 0.009 0.000 1.016 62 W CA -0.591 56.758 57.345 0.008 0.000 1.318 62 W CB 1.490 30.850 29.460 -0.166 0.000 1.247 62 W HN 0.472 nan 8.180 nan 0.000 0.414 63 S N 1.458 117.331 115.700 0.289 0.000 2.651 63 S HA 0.758 5.228 4.470 -0.000 0.000 0.291 63 S C -0.411 174.332 174.600 0.239 0.000 1.141 63 S CA -0.847 57.475 58.200 0.203 0.000 1.027 63 S CB 2.010 65.319 63.200 0.182 0.000 1.043 63 S HN 0.236 nan 8.310 nan 0.000 0.530 64 S N 0.613 116.317 115.700 0.007 0.000 2.557 64 S HA 0.760 5.230 4.470 -0.000 0.000 0.291 64 S C -1.841 172.633 174.600 -0.210 0.000 1.116 64 S CA -0.693 57.575 58.200 0.113 0.000 0.992 64 S CB 0.036 63.347 63.200 0.186 0.000 1.028 64 S HN 0.539 nan 8.310 nan 0.000 0.484 65 F N 2.071 122.081 119.950 0.100 0.000 2.565 65 F HA 0.731 5.258 4.527 -0.000 0.000 0.313 65 F C 0.368 176.183 175.800 0.025 0.000 1.091 65 F CA -0.872 57.172 58.000 0.073 0.000 0.915 65 F CB 1.874 40.900 39.000 0.042 0.000 1.208 65 F HN 0.655 nan 8.300 nan 0.000 0.453 66 A N 1.903 124.843 122.820 0.200 0.000 2.309 66 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 66 A C -1.060 176.604 177.584 0.133 0.000 1.165 66 A CA -0.585 51.529 52.037 0.128 0.000 0.821 66 A CB 0.752 19.802 19.000 0.083 0.000 1.102 66 A HN 0.569 nan 8.150 nan 0.000 0.500 67 V N 2.944 122.931 119.914 0.122 0.000 2.350 67 V HA 0.540 4.660 4.120 -0.000 0.000 0.285 67 V C 1.101 177.242 176.094 0.077 0.000 1.014 67 V CA 0.180 62.540 62.300 0.100 0.000 0.831 67 V CB 0.681 32.613 31.823 0.181 0.000 1.000 67 V HN 1.157 nan 8.190 nan 0.000 0.433 68 K N 2.937 123.353 120.400 0.027 0.000 2.242 68 K HA 0.447 4.766 4.320 -0.000 0.000 0.200 68 K C 0.879 177.486 176.600 0.012 0.000 1.050 68 K CA 1.100 57.403 56.287 0.025 0.000 0.981 68 K CB 0.326 32.831 32.500 0.008 0.000 0.795 68 K HN 0.954 nan 8.250 nan 0.000 0.477 69 S N -2.816 112.835 115.700 -0.080 0.000 2.636 69 S HA 0.446 4.916 4.470 -0.000 0.000 0.268 69 S C -2.684 171.665 174.600 -0.417 0.000 1.159 69 S CA -0.254 57.841 58.200 -0.175 0.000 0.815 69 S CB 1.418 64.552 63.200 -0.110 0.000 1.130 69 S HN -0.085 nan 8.310 nan 0.000 0.471 70 P HA -0.045 nan 4.420 nan 0.000 0.218 70 P C 1.178 178.313 177.300 -0.276 0.000 1.146 70 P CA 2.086 64.855 63.100 -0.551 0.000 0.813 70 P CB -0.220 31.075 31.700 -0.676 0.000 0.778 71 T N -5.412 109.020 114.554 -0.202 0.000 3.054 71 T HA 0.207 4.557 4.350 -0.000 0.000 0.255 71 T C 0.337 174.978 174.700 -0.098 0.000 1.035 71 T CA -0.152 61.877 62.100 -0.120 0.000 0.941 71 T CB -0.223 68.596 68.868 -0.082 0.000 1.026 71 T HN 0.052 nan 8.240 nan 0.000 0.533 72 E N 1.332 121.469 120.200 -0.105 0.000 2.346 72 E HA 0.514 4.864 4.350 -0.000 0.000 0.239 72 E C -1.177 175.398 176.600 -0.042 0.000 0.943 72 E CA -0.316 56.048 56.400 -0.059 0.000 0.751 72 E CB 1.187 30.860 29.700 -0.044 0.000 1.241 72 E HN 0.484 nan 8.360 nan 0.000 0.423 73 I N 2.801 123.357 120.570 -0.023 0.000 2.410 73 I HA 0.328 4.497 4.170 -0.000 0.000 0.286 73 I C -0.723 175.465 176.117 0.119 0.000 1.009 73 I CA -1.087 60.228 61.300 0.026 0.000 1.111 73 I CB 1.718 39.682 38.000 -0.059 0.000 1.262 73 I HN 0.138 nan 8.210 nan 0.000 0.443 74 V N 5.468 125.492 119.914 0.185 0.000 2.409 74 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 74 V C 0.199 176.454 176.094 0.267 0.000 1.020 74 V CA -0.670 61.750 62.300 0.200 0.000 0.848 74 V CB 1.422 33.302 31.823 0.096 0.000 0.990 74 V HN 0.681 nan 8.190 nan 0.000 0.430 75 H N 4.229 123.382 119.070 0.139 0.000 3.107 75 H HA 0.084 4.640 4.556 -0.000 0.000 0.301 75 H C 0.549 175.744 175.328 -0.222 0.000 0.981 75 H CA 0.463 56.371 56.048 -0.233 0.000 1.443 75 H CB 0.823 30.489 29.762 -0.160 0.000 1.479 75 H HN 0.791 nan 8.280 nan 0.000 0.564 76 E N 3.023 122.952 120.200 -0.452 0.000 2.485 76 E HA 0.292 4.642 4.350 -0.000 0.000 0.213 76 E C -0.529 175.786 176.600 -0.474 0.000 0.923 76 E CA 0.104 56.286 56.400 -0.363 0.000 1.054 76 E CB 1.080 30.700 29.700 -0.134 0.000 1.077 76 E HN 0.668 nan 8.360 nan 0.000 0.509 77 A N 0.388 122.843 122.820 -0.608 0.000 2.583 77 A HA 0.577 4.897 4.320 -0.000 0.000 0.292 77 A C -1.344 176.138 177.584 -0.170 0.000 1.045 77 A CA -0.591 51.202 52.037 -0.406 0.000 0.672 77 A CB 1.737 20.625 19.000 -0.186 0.000 1.283 77 A HN -0.061 nan 8.150 nan 0.000 0.419 78 S N 1.255 116.847 115.700 -0.181 0.000 2.750 78 S HA 0.501 4.970 4.470 -0.000 0.000 0.276 78 S C -1.129 173.377 174.600 -0.158 0.000 1.165 78 S CA -0.528 57.655 58.200 -0.029 0.000 1.047 78 S CB 0.473 63.722 63.200 0.082 0.000 1.056 78 S HN 0.634 nan 8.310 nan 0.000 0.481 79 H N 3.127 122.239 119.070 0.071 0.000 2.483 79 H HA 0.462 5.017 4.556 -0.000 0.000 0.338 79 H C -2.386 173.074 175.328 0.220 0.000 1.152 79 H CA -1.754 54.391 56.048 0.162 0.000 1.264 79 H CB 1.360 31.260 29.762 0.229 0.000 1.510 79 H HN 0.323 nan 8.280 nan 0.000 0.530 80 P HA 0.178 nan 4.420 nan 0.000 0.278 80 P C 0.102 177.625 177.300 0.372 0.000 1.266 80 P CA -0.428 62.810 63.100 0.230 0.000 0.807 80 P CB 1.319 33.109 31.700 0.150 0.000 1.094 81 I N 0.439 121.147 120.570 0.230 0.000 2.556 81 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 81 I C 1.436 177.711 176.117 0.262 0.000 1.114 81 I CA 0.294 61.802 61.300 0.345 0.000 1.418 81 I CB 0.254 38.362 38.000 0.180 0.000 1.394 81 I HN 0.389 nan 8.210 nan 0.000 0.552 82 G N 3.153 112.108 108.800 0.259 0.000 2.511 82 G HA2 0.651 4.611 3.960 -0.000 0.000 0.316 82 G HA3 0.651 4.611 3.960 -0.000 0.000 0.316 82 G C 0.253 175.132 174.900 -0.035 0.000 1.210 82 G CA 0.136 45.263 45.100 0.046 0.000 0.969 82 G HN 0.993 nan 8.290 nan 0.000 0.492 83 G N -0.717 107.937 108.800 -0.243 0.000 3.050 83 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.234 83 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.234 83 G C 0.177 174.691 174.900 -0.643 0.000 1.521 83 G CA 0.320 45.023 45.100 -0.660 0.000 1.090 83 G HN 1.155 nan 8.290 nan 0.000 0.556 84 H N 3.539 122.364 119.070 -0.408 0.000 2.848 84 H HA 0.436 4.992 4.556 -0.000 0.000 0.341 84 H C -0.830 174.404 175.328 -0.157 0.000 1.060 84 H CA -0.185 55.763 56.048 -0.167 0.000 1.444 84 H CB 1.434 31.282 29.762 0.142 0.000 1.446 84 H HN 0.152 nan 8.280 nan 0.000 0.583 85 P HA -0.188 nan 4.420 nan 0.000 0.215 85 P C 0.858 178.119 177.300 -0.065 0.000 1.157 85 P CA 1.655 64.662 63.100 -0.156 0.000 0.874 85 P CB 0.230 31.785 31.700 -0.242 0.000 0.790 86 R N -0.727 119.762 120.500 -0.018 0.000 2.316 86 R HA 0.145 4.485 4.340 -0.000 0.000 0.202 86 R C 2.123 178.299 176.300 -0.208 0.000 1.029 86 R CA 0.714 56.635 56.100 -0.299 0.000 1.018 86 R CB -0.693 29.068 30.300 -0.899 0.000 0.888 86 R HN 0.143 nan 8.270 nan 0.000 0.471 87 A N 1.956 124.764 122.820 -0.020 0.000 1.997 87 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 87 A C 1.683 179.302 177.584 0.058 0.000 1.172 87 A CA 1.542 53.640 52.037 0.103 0.000 0.645 87 A CB -0.294 18.799 19.000 0.155 0.000 0.813 87 A HN 0.287 nan 8.150 nan 0.000 0.454 88 N N 0.236 118.946 118.700 0.015 0.000 2.373 88 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 88 N C -0.679 174.823 175.510 -0.012 0.000 1.082 88 N CA 0.173 53.227 53.050 0.006 0.000 0.885 88 N CB -0.077 38.415 38.487 0.009 0.000 0.977 88 N HN 0.396 nan 8.380 nan 0.000 0.462 89 D N 0.746 121.128 120.400 -0.031 0.000 2.506 89 D HA 0.010 4.650 4.640 -0.000 0.000 0.234 89 D C 0.997 177.289 176.300 -0.013 0.000 1.143 89 D CA 0.101 54.082 54.000 -0.032 0.000 0.871 89 D CB 0.838 41.605 40.800 -0.055 0.000 1.190 89 D HN 0.098 nan 8.370 nan 0.000 0.459 90 A N 2.486 125.297 122.820 -0.015 0.000 2.209 90 A HA -0.119 4.200 4.320 -0.000 0.000 0.212 90 A C 1.266 178.846 177.584 -0.007 0.000 1.158 90 A CA 0.823 52.852 52.037 -0.014 0.000 0.742 90 A CB -0.175 18.815 19.000 -0.017 0.000 0.790 90 A HN 0.655 nan 8.150 nan 0.000 0.472 91 D N -0.374 120.026 120.400 0.000 0.000 2.368 91 D HA -0.009 4.631 4.640 -0.000 0.000 0.218 91 D C 0.337 176.661 176.300 0.041 0.000 1.112 91 D CA 0.717 54.724 54.000 0.012 0.000 0.834 91 D CB -0.208 40.598 40.800 0.011 0.000 0.953 91 D HN 0.357 nan 8.370 nan 0.000 0.505 92 T N -0.977 113.613 114.554 0.059 0.000 2.940 92 T HA 0.251 4.601 4.350 -0.000 0.000 0.288 92 T C 0.836 175.585 174.700 0.082 0.000 1.033 92 T CA -0.856 61.326 62.100 0.138 0.000 1.033 92 T CB 1.628 70.654 68.868 0.262 0.000 1.079 92 T HN -0.080 nan 8.240 nan 0.000 0.496 93 N N -0.048 118.687 118.700 0.060 0.000 2.398 93 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 93 N C 0.087 175.634 175.510 0.061 0.000 1.122 93 N CA -0.239 52.792 53.050 -0.031 0.000 0.866 93 N CB -0.718 37.670 38.487 -0.165 0.000 0.970 93 N HN 0.616 nan 8.380 nan 0.000 0.462 94 T N 1.412 116.065 114.554 0.165 0.000 2.905 94 T HA -0.032 4.318 4.350 -0.000 0.000 0.299 94 T C 0.140 174.953 174.700 0.188 0.000 1.024 94 T CA 0.225 62.461 62.100 0.226 0.000 1.151 94 T CB 0.587 69.590 68.868 0.225 0.000 0.987 94 T HN 0.354 nan 8.240 nan 0.000 0.535 95 R N 1.056 121.716 120.500 0.268 0.000 2.673 95 R HA 0.590 4.930 4.340 -0.000 0.000 0.281 95 R C -1.042 175.274 176.300 0.026 0.000 0.991 95 R CA -0.828 55.354 56.100 0.137 0.000 0.896 95 R CB 1.305 31.766 30.300 0.268 0.000 1.201 95 R HN 0.699 nan 8.270 nan 0.000 0.457 96 A N 4.086 126.760 122.820 -0.243 0.000 2.444 96 A HA 0.211 4.531 4.320 -0.000 0.000 0.273 96 A C 0.294 177.804 177.584 -0.123 0.000 1.136 96 A CA -0.134 51.553 52.037 -0.582 0.000 0.799 96 A CB 0.165 18.247 19.000 -1.530 0.000 1.081 96 A HN 0.750 nan 8.150 nan 0.000 0.509 97 I N 1.597 122.250 120.570 0.140 0.000 3.883 97 I HA 0.383 4.553 4.170 -0.000 0.000 0.305 97 I C -0.254 176.032 176.117 0.280 0.000 1.247 97 I CA 0.476 61.837 61.300 0.101 0.000 1.350 97 I CB 0.272 38.089 38.000 -0.306 0.000 1.194 97 I HN 0.632 nan 8.210 nan 0.000 0.441 98 F N 0.422 120.511 119.950 0.233 0.000 2.613 98 F HA 0.686 5.213 4.527 -0.000 0.000 0.310 98 F C -1.859 174.100 175.800 0.265 0.000 1.085 98 F CA -1.071 56.988 58.000 0.099 0.000 0.945 98 F CB 1.564 40.451 39.000 -0.188 0.000 1.298 98 F HN -0.306 nan 8.300 nan 0.000 0.455 99 L N 4.906 125.533 121.223 -0.992 0.000 2.445 99 L HA 0.764 5.104 4.340 -0.000 0.000 0.262 99 L C -2.177 174.238 176.870 -0.759 0.000 0.974 99 L CA -0.829 53.684 54.840 -0.544 0.000 0.822 99 L CB 1.967 44.084 42.059 0.095 0.000 1.339 99 L HN 0.670 nan 8.230 nan 0.000 0.409 100 L N 3.654 124.732 121.223 -0.241 0.000 2.476 100 L HA 0.891 5.231 4.340 -0.000 0.000 0.269 100 L C -1.059 175.983 176.870 0.287 0.000 0.965 100 L CA -0.287 54.594 54.840 0.069 0.000 0.845 100 L CB 1.784 43.945 42.059 0.169 0.000 1.259 100 L HN 0.722 nan 8.230 nan 0.000 0.403 101 A N 4.592 127.635 122.820 0.371 0.000 2.249 101 A HA 0.847 5.167 4.320 -0.000 0.000 0.314 101 A C 0.252 178.112 177.584 0.459 0.000 1.290 101 A CA -0.046 52.243 52.037 0.420 0.000 0.893 101 A CB 0.516 19.847 19.000 0.552 0.000 1.165 101 A HN 1.173 nan 8.150 nan 0.000 0.530 102 A N 2.593 125.696 122.820 0.471 0.000 2.520 102 A HA 0.315 4.635 4.320 -0.000 0.000 0.235 102 A C 0.867 178.626 177.584 0.291 0.000 1.065 102 A CA 0.257 52.470 52.037 0.294 0.000 0.764 102 A CB 0.108 19.204 19.000 0.161 0.000 1.002 102 A HN 0.838 nan 8.150 nan 0.000 0.502 103 K N 0.359 120.871 120.400 0.186 0.000 2.358 103 K HA 0.083 4.402 4.320 -0.000 0.000 0.197 103 K C -0.035 176.687 176.600 0.204 0.000 1.025 103 K CA 0.252 56.705 56.287 0.277 0.000 1.104 103 K CB 0.327 32.983 32.500 0.261 0.000 0.855 103 K HN 0.778 nan 8.250 nan 0.000 0.531 104 Q N 0.597 120.345 119.800 -0.086 0.000 2.348 104 Q HA 0.363 4.702 4.340 -0.000 0.000 0.271 104 Q C -2.782 172.701 176.000 -0.861 0.000 1.067 104 Q CA -2.660 52.949 55.803 -0.323 0.000 0.839 104 Q CB 1.101 29.683 28.738 -0.260 0.000 1.354 104 Q HN -0.180 nan 8.270 nan 0.000 0.447 105 P HA -0.057 nan 4.420 nan 0.000 0.266 105 P C -1.848 175.117 177.300 -0.559 0.000 1.186 105 P CA -0.372 62.091 63.100 -1.061 0.000 0.767 105 P CB 0.129 31.509 31.700 -0.532 0.000 0.820 106 P HA 0.039 nan 4.420 nan 0.000 0.256 106 P C -0.625 176.557 177.300 -0.197 0.000 1.384 106 P CA -0.146 62.767 63.100 -0.312 0.000 0.879 106 P CB -0.287 31.337 31.700 -0.127 0.000 1.403 107 Y N -2.215 118.052 120.300 -0.055 0.000 3.825 107 Y HA -0.257 4.293 4.550 -0.001 0.000 0.221 107 Y C 1.037 176.958 175.900 0.036 0.000 1.195 107 Y CA -0.220 57.871 58.100 -0.014 0.000 1.699 107 Y CB -2.551 35.885 38.460 -0.040 0.000 1.531 107 Y HN 0.210 nan 8.280 nan 0.000 0.640 108 A N -0.075 122.806 122.820 0.102 0.000 2.366 108 A HA 0.609 4.928 4.320 -0.000 0.000 0.250 108 A C 0.194 177.747 177.584 -0.052 0.000 1.099 108 A CA -0.043 51.964 52.037 -0.051 0.000 0.794 108 A CB 0.551 19.417 19.000 -0.224 0.000 1.056 108 A HN 0.269 nan 8.150 nan 0.000 0.499 109 V N 0.756 120.496 119.914 -0.290 0.000 2.495 109 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 109 V C -1.407 174.451 176.094 -0.394 0.000 1.031 109 V CA -0.257 61.908 62.300 -0.225 0.000 0.871 109 V CB 1.163 32.722 31.823 -0.439 0.000 0.988 109 V HN 0.688 nan 8.190 nan 0.000 0.432 110 Y N 2.879 123.157 120.300 -0.037 0.000 2.328 110 Y HA 0.786 5.335 4.550 -0.000 0.000 0.337 110 Y C 0.383 176.186 175.900 -0.163 0.000 0.966 110 Y CA -0.639 57.430 58.100 -0.050 0.000 1.136 110 Y CB 1.812 40.264 38.460 -0.012 0.000 1.170 110 Y HN 0.716 nan 8.280 nan 0.000 0.470 111 A N 3.316 126.021 122.820 -0.192 0.000 2.401 111 A HA 0.743 5.062 4.320 -0.000 0.000 0.310 111 A C -1.018 176.475 177.584 -0.152 0.000 1.075 111 A CA -0.992 50.742 52.037 -0.504 0.000 0.746 111 A CB 1.152 19.137 19.000 -1.691 0.000 1.277 111 A HN 0.742 nan 8.150 nan 0.000 0.425 112 N N 2.574 121.362 118.700 0.148 0.000 2.442 112 N HA 0.460 5.200 4.740 -0.000 0.000 0.274 112 N C -3.036 172.809 175.510 0.558 0.000 1.002 112 N CA -1.056 52.193 53.050 0.330 0.000 0.910 112 N CB 2.486 41.120 38.487 0.247 0.000 1.244 112 N HN 0.444 nan 8.380 nan 0.000 0.492 113 P HA 0.383 nan 4.420 nan 0.000 0.276 113 P C -0.979 176.489 177.300 0.280 0.000 1.261 113 P CA -0.252 63.081 63.100 0.387 0.000 0.800 113 P CB 1.231 33.132 31.700 0.335 0.000 1.066 114 F N -0.397 119.546 119.950 -0.011 0.000 2.664 114 F HA 0.457 4.984 4.527 -0.000 0.000 0.317 114 F C -0.027 175.701 175.800 -0.120 0.000 1.108 114 F CA -0.134 57.745 58.000 -0.201 0.000 0.957 114 F CB 0.917 39.633 39.000 -0.474 0.000 1.365 114 F HN 0.498 nan 8.300 nan 0.000 0.475 115 Y N -0.534 119.385 120.300 -0.635 0.000 2.921 115 Y HA -0.306 4.244 4.550 -0.001 0.000 0.464 115 Y C 0.057 175.754 175.900 -0.338 0.000 1.214 115 Y CA 0.063 57.935 58.100 -0.381 0.000 2.443 115 Y CB -1.034 37.392 38.460 -0.056 0.000 1.250 115 Y HN 0.440 nan 8.280 nan 0.000 0.635 116 K N 1.168 121.520 120.400 -0.080 0.000 2.219 116 K HA 0.339 4.659 4.320 -0.000 0.000 0.258 116 K C -0.465 175.931 176.600 -0.338 0.000 1.008 116 K CA 0.164 56.199 56.287 -0.420 0.000 0.928 116 K CB -0.143 31.922 32.500 -0.725 0.000 0.983 116 K HN 0.462 nan 8.250 nan 0.000 0.484 117 F N -0.490 119.365 119.950 -0.159 0.000 3.004 117 F HA -0.283 4.244 4.527 -0.000 0.000 0.264 117 F C 0.578 176.379 175.800 0.002 0.000 0.979 117 F CA 0.368 58.231 58.000 -0.228 0.000 0.896 117 F CB -1.549 37.228 39.000 -0.371 0.000 0.813 117 F HN 0.615 nan 8.300 nan 0.000 0.804 118 A N 0.058 122.930 122.820 0.086 0.000 2.606 118 A HA 0.609 4.928 4.320 -0.000 0.000 0.290 118 A C 1.638 179.285 177.584 0.104 0.000 1.174 118 A CA 0.336 52.442 52.037 0.114 0.000 0.958 118 A CB -0.217 18.777 19.000 -0.010 0.000 1.194 118 A HN 0.611 nan 8.150 nan 0.000 0.526 119 G N -0.517 108.378 108.800 0.158 0.000 3.186 119 G HA2 0.316 4.276 3.960 -0.000 0.000 0.214 119 G HA3 0.316 4.276 3.960 -0.000 0.000 0.214 119 G C -0.086 174.641 174.900 -0.289 0.000 1.222 119 G CA 0.603 45.681 45.100 -0.036 0.000 0.921 119 G HN 0.395 nan 8.290 nan 0.000 0.504 120 Y N -1.789 118.530 120.300 0.031 0.000 2.588 120 Y HA 0.615 5.165 4.550 -0.000 0.000 0.343 120 Y C 0.576 176.359 175.900 -0.195 0.000 1.065 120 Y CA -1.178 56.848 58.100 -0.123 0.000 1.038 120 Y CB 1.367 39.751 38.460 -0.128 0.000 1.297 120 Y HN 0.071 nan 8.280 nan 0.000 0.467 121 G N 0.433 108.885 108.800 -0.580 0.000 2.434 121 G HA2 0.550 4.510 3.960 -0.000 0.000 0.330 121 G HA3 0.550 4.510 3.960 -0.000 0.000 0.330 121 G C -1.255 173.399 174.900 -0.410 0.000 1.155 121 G CA -1.017 43.678 45.100 -0.674 0.000 0.917 121 G HN 0.688 nan 8.290 nan 0.000 0.493 122 N N -0.240 118.347 118.700 -0.189 0.000 2.399 122 N HA 0.445 5.185 4.740 -0.000 0.000 0.280 122 N C -1.184 174.111 175.510 -0.359 0.000 1.008 122 N CA -0.573 52.304 53.050 -0.289 0.000 0.894 122 N CB 2.818 41.145 38.487 -0.266 0.000 1.273 122 N HN 0.185 nan 8.380 nan 0.000 0.486 123 V N 3.223 122.868 119.914 -0.449 0.000 2.398 123 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 123 V C -0.767 174.918 176.094 -0.681 0.000 1.026 123 V CA -0.461 61.539 62.300 -0.500 0.000 0.868 123 V CB 0.501 32.110 31.823 -0.357 0.000 0.982 123 V HN 0.519 nan 8.190 nan 0.000 0.443 124 F N 2.407 122.085 119.950 -0.454 0.000 2.495 124 F HA 0.585 5.112 4.527 -0.000 0.000 0.327 124 F C 0.749 176.349 175.800 -0.333 0.000 1.103 124 F CA -0.473 57.296 58.000 -0.385 0.000 0.949 124 F CB 2.194 40.931 39.000 -0.438 0.000 1.142 124 F HN 0.541 nan 8.300 nan 0.000 0.457 125 S N 1.825 117.488 115.700 -0.063 0.000 2.652 125 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 125 S C -0.480 174.114 174.600 -0.010 0.000 1.243 125 S CA -0.677 57.492 58.200 -0.053 0.000 0.999 125 S CB 1.610 64.785 63.200 -0.041 0.000 0.973 125 S HN 0.692 nan 8.310 nan 0.000 0.544 126 V N -0.976 118.956 119.914 0.030 0.000 2.960 126 V HA 0.856 4.975 4.120 -0.000 0.000 0.315 126 V C 0.290 176.443 176.094 0.097 0.000 1.087 126 V CA -0.603 61.741 62.300 0.074 0.000 0.982 126 V CB 1.117 33.019 31.823 0.132 0.000 1.039 126 V HN 1.219 nan 8.190 nan 0.000 0.437 127 S N 1.166 116.929 115.700 0.106 0.000 2.641 127 S HA 0.491 4.961 4.470 -0.000 0.000 0.261 127 S C 1.353 176.016 174.600 0.105 0.000 1.257 127 S CA 0.510 58.765 58.200 0.092 0.000 0.983 127 S CB 0.879 64.128 63.200 0.082 0.000 0.990 127 S HN 1.753 nan 8.310 nan 0.000 0.572 128 E N -0.289 119.963 120.200 0.086 0.000 2.267 128 E HA -0.078 4.271 4.350 -0.000 0.000 0.197 128 E C 1.919 178.572 176.600 0.088 0.000 0.998 128 E CA 1.700 58.153 56.400 0.089 0.000 0.830 128 E CB -1.516 28.224 29.700 0.066 0.000 0.751 128 E HN 0.933 nan 8.360 nan 0.000 0.491 129 T N -5.104 109.500 114.554 0.084 0.000 3.086 129 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 129 T C 1.786 176.549 174.700 0.105 0.000 1.074 129 T CA 1.077 63.223 62.100 0.077 0.000 0.988 129 T CB 0.425 69.330 68.868 0.062 0.000 0.988 129 T HN 1.408 nan 8.240 nan 0.000 0.530 130 G N 1.312 110.201 108.800 0.149 0.000 2.141 130 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 130 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 130 G C -0.116 174.963 174.900 0.299 0.000 0.984 130 G CA 0.081 45.319 45.100 0.229 0.000 0.660 130 G HN 0.798 nan 8.290 nan 0.000 0.525 131 K N 0.592 121.117 120.400 0.208 0.000 2.218 131 K HA 0.524 4.844 4.320 -0.000 0.000 0.276 131 K C 0.931 177.646 176.600 0.191 0.000 1.022 131 K CA -0.847 55.565 56.287 0.210 0.000 0.946 131 K CB 0.232 32.803 32.500 0.117 0.000 1.000 131 K HN 0.157 nan 8.250 nan 0.000 0.468 132 L N 4.417 125.755 121.223 0.192 0.000 2.654 132 L HA -0.087 4.253 4.340 -0.000 0.000 0.271 132 L C 1.235 178.156 176.870 0.086 0.000 1.169 132 L CA 0.088 54.931 54.840 0.005 0.000 0.947 132 L CB 0.319 42.316 42.059 -0.102 0.000 1.232 132 L HN 0.834 nan 8.230 nan 0.000 0.486 133 E N 4.416 124.637 120.200 0.035 0.000 2.035 133 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 133 E C 0.253 176.906 176.600 0.088 0.000 0.966 133 E CA 0.943 57.395 56.400 0.087 0.000 0.823 133 E CB 0.420 30.157 29.700 0.062 0.000 0.791 133 E HN 0.484 nan 8.360 nan 0.000 0.459 134 K N -0.085 120.331 120.400 0.027 0.000 2.523 134 K HA 0.228 4.548 4.320 -0.000 0.000 0.257 134 K C -1.430 175.132 176.600 -0.063 0.000 0.932 134 K CA -0.775 55.527 56.287 0.025 0.000 0.812 134 K CB 1.177 33.689 32.500 0.020 0.000 1.326 134 K HN 0.040 nan 8.250 nan 0.000 0.433 135 N N 3.947 122.543 118.700 -0.173 0.000 2.400 135 N HA 0.003 4.743 4.740 -0.000 0.000 0.267 135 N C 0.693 176.000 175.510 -0.339 0.000 1.208 135 N CA 0.029 52.718 53.050 -0.601 0.000 0.951 135 N CB 0.969 39.131 38.487 -0.541 0.000 1.227 135 N HN 0.521 nan 8.380 nan 0.000 0.488 136 V N 1.128 120.848 119.914 -0.324 0.000 3.235 136 V HA 0.162 4.282 4.120 -0.000 0.000 0.259 136 V C 0.608 176.593 176.094 -0.182 0.000 1.133 136 V CA 0.553 62.733 62.300 -0.200 0.000 1.128 136 V CB -0.714 31.013 31.823 -0.160 0.000 0.757 136 V HN 0.721 nan 8.190 nan 0.000 0.469 137 Q N 0.348 120.010 119.800 -0.230 0.000 2.438 137 Q HA 0.363 4.702 4.340 -0.000 0.000 0.272 137 Q C -2.054 173.871 176.000 -0.124 0.000 0.994 137 Q CA -0.586 55.136 55.803 -0.134 0.000 0.887 137 Q CB 1.895 30.590 28.738 -0.072 0.000 1.432 137 Q HN 0.416 nan 8.270 nan 0.000 0.392 138 N N 3.509 122.172 118.700 -0.061 0.000 2.696 138 N HA 0.218 4.958 4.740 -0.000 0.000 0.246 138 N C -1.485 174.082 175.510 0.096 0.000 1.057 138 N CA -0.161 52.862 53.050 -0.046 0.000 0.867 138 N CB 0.696 39.107 38.487 -0.126 0.000 1.141 138 N HN 0.475 nan 8.380 nan 0.000 0.517 139 Y N 0.070 120.343 120.300 -0.045 0.000 2.299 139 Y HA 0.419 4.969 4.550 -0.001 0.000 0.326 139 Y C 0.471 176.233 175.900 -0.230 0.000 1.164 139 Y CA -1.051 56.971 58.100 -0.129 0.000 1.234 139 Y CB 0.669 38.969 38.460 -0.267 0.000 1.219 139 Y HN 0.242 nan 8.280 nan 0.000 0.497 140 E N 2.363 122.417 120.200 -0.243 0.000 2.283 140 E HA 0.272 4.621 4.350 -0.000 0.000 0.271 140 E C -1.035 175.190 176.600 -0.625 0.000 1.031 140 E CA -0.682 55.346 56.400 -0.621 0.000 0.868 140 E CB 1.324 30.649 29.700 -0.625 0.000 1.094 140 E HN 0.847 nan 8.360 nan 0.000 0.401 141 Y N 0.358 120.284 120.300 -0.623 0.000 2.793 141 Y HA 0.106 4.656 4.550 -0.000 0.000 0.166 141 Y C 0.548 176.228 175.900 -0.367 0.000 0.919 141 Y CA -0.071 57.540 58.100 -0.814 0.000 1.564 141 Y CB 0.595 38.508 38.460 -0.913 0.000 1.125 141 Y HN 0.596 nan 8.280 nan 0.000 0.432 142 Q N -1.143 118.665 119.800 0.013 0.000 2.435 142 Q HA 0.452 4.792 4.340 -0.000 0.000 0.282 142 Q C 0.128 176.138 176.000 0.017 0.000 1.020 142 Q CA -0.034 55.816 55.803 0.079 0.000 0.820 142 Q CB 1.712 30.607 28.738 0.260 0.000 1.436 142 Q HN 0.413 nan 8.270 nan 0.000 0.395 143 E N 1.907 122.121 120.200 0.023 0.000 2.169 143 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 143 E C 1.356 177.953 176.600 -0.005 0.000 1.016 143 E CA 2.403 58.824 56.400 0.035 0.000 0.817 143 E CB -0.767 28.969 29.700 0.060 0.000 0.736 143 E HN 0.720 nan 8.360 nan 0.000 0.462 144 N N -0.117 118.585 118.700 0.003 0.000 2.331 144 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 144 N C 0.489 175.965 175.510 -0.057 0.000 1.019 144 N CA 1.002 54.037 53.050 -0.024 0.000 0.881 144 N CB -0.473 38.025 38.487 0.018 0.000 0.972 144 N HN 0.421 nan 8.380 nan 0.000 0.435 145 T N -0.545 113.992 114.554 -0.027 0.000 2.934 145 T HA 0.323 4.673 4.350 -0.000 0.000 0.321 145 T C 0.488 175.072 174.700 -0.193 0.000 1.080 145 T CA 0.734 62.787 62.100 -0.079 0.000 1.132 145 T CB 0.664 69.455 68.868 -0.129 0.000 1.039 145 T HN 0.338 nan 8.240 nan 0.000 0.543 146 G N 3.044 111.727 108.800 -0.195 0.000 3.829 146 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 146 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 146 G C -0.382 174.572 174.900 0.090 0.000 1.274 146 G CA -0.601 44.338 45.100 -0.268 0.000 0.698 146 G HN 0.557 nan 8.290 nan 0.000 0.488 147 I N 1.623 122.170 120.570 -0.038 0.000 2.618 147 I HA 0.170 4.339 4.170 -0.000 0.000 0.284 147 I C 0.811 176.990 176.117 0.103 0.000 1.146 147 I CA 0.016 61.282 61.300 -0.056 0.000 1.425 147 I CB 0.998 38.820 38.000 -0.296 0.000 1.383 147 I HN 0.414 nan 8.210 nan 0.000 0.562 148 H N 3.975 123.000 119.070 -0.074 0.000 3.058 148 H HA 0.407 4.963 4.556 -0.000 0.000 0.266 148 H C 0.324 175.323 175.328 -0.549 0.000 1.135 148 H CA 0.385 56.301 56.048 -0.220 0.000 1.174 148 H CB 1.350 30.964 29.762 -0.246 0.000 1.581 148 H HN 0.752 nan 8.280 nan 0.000 0.553 152 F N 4.250 124.271 119.950 0.119 0.000 2.380 152 F HA 0.503 5.029 4.527 -0.001 0.000 0.321 152 F C 0.932 176.854 175.800 0.204 0.000 1.103 152 F CA 0.196 58.258 58.000 0.103 0.000 1.067 152 F CB 0.947 39.956 39.000 0.015 0.000 1.265 152 F HN 0.741 nan 8.300 nan 0.000 0.517 153 D N 1.650 122.351 120.400 0.501 0.000 2.377 153 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 153 D C -2.214 174.244 176.300 0.264 0.000 1.196 153 D CA -1.452 52.780 54.000 0.387 0.000 0.962 153 D CB 1.043 42.109 40.800 0.444 0.000 1.127 153 D HN 0.167 nan 8.370 nan 0.000 0.471 154 P HA -0.116 nan 4.420 nan 0.000 0.218 154 P C 1.159 178.510 177.300 0.085 0.000 1.146 154 P CA 1.464 64.642 63.100 0.129 0.000 0.813 154 P CB 0.066 31.829 31.700 0.105 0.000 0.778 155 T N -1.410 113.196 114.554 0.087 0.000 3.067 155 T HA -0.007 4.343 4.350 -0.000 0.000 0.261 155 T C 0.452 175.105 174.700 -0.078 0.000 1.110 155 T CA 0.227 62.340 62.100 0.022 0.000 1.113 155 T CB -0.539 68.362 68.868 0.056 0.000 0.917 155 T HN 0.265 nan 8.240 nan 0.000 0.499 156 E N 0.211 120.358 120.200 -0.088 0.000 2.442 156 E HA -0.157 4.192 4.350 -0.000 0.000 0.256 156 E C 0.147 176.560 176.600 -0.311 0.000 1.095 156 E CA 0.609 56.767 56.400 -0.403 0.000 0.747 156 E CB -1.826 27.429 29.700 -0.742 0.000 1.310 156 E HN 0.427 nan 8.360 nan 0.000 0.396 157 T N -1.415 113.055 114.554 -0.140 0.000 2.969 157 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 157 T C -0.090 174.175 174.700 -0.725 0.000 1.021 157 T CA 0.490 62.366 62.100 -0.374 0.000 1.003 157 T CB 0.284 68.957 68.868 -0.325 0.000 1.040 157 T HN 0.192 nan 8.240 nan 0.000 0.492 158 Y N 0.724 121.012 120.300 -0.020 0.000 2.406 158 Y HA 0.659 5.209 4.550 -0.000 0.000 0.340 158 Y C -0.855 174.892 175.900 -0.256 0.000 0.975 158 Y CA -1.560 56.426 58.100 -0.189 0.000 1.056 158 Y CB 1.632 39.937 38.460 -0.259 0.000 1.210 158 Y HN -0.058 nan 8.280 nan 0.000 0.448 159 L N 4.389 125.382 121.223 -0.384 0.000 2.313 159 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 159 L C -1.844 174.690 176.870 -0.561 0.000 1.013 159 L CA -0.943 53.547 54.840 -0.584 0.000 0.816 159 L CB 0.383 42.013 42.059 -0.715 0.000 1.236 159 L HN 0.474 nan 8.230 nan 0.000 0.419 160 Y N 2.685 122.933 120.300 -0.086 0.000 2.341 160 Y HA 0.668 5.218 4.550 -0.000 0.000 0.337 160 Y C 0.345 176.226 175.900 -0.032 0.000 1.014 160 Y CA -0.481 57.616 58.100 -0.006 0.000 1.111 160 Y CB 1.956 40.387 38.460 -0.050 0.000 1.194 160 Y HN 0.558 nan 8.280 nan 0.000 0.462 161 S N 1.740 117.569 115.700 0.216 0.000 2.500 161 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 161 S C -0.641 174.030 174.600 0.118 0.000 1.092 161 S CA -0.975 57.301 58.200 0.127 0.000 1.030 161 S CB 1.569 64.893 63.200 0.206 0.000 1.031 161 S HN 0.748 nan 8.310 nan 0.000 0.483 162 A N 2.197 124.998 122.820 -0.031 0.000 2.316 162 A HA 0.431 4.751 4.320 -0.000 0.000 0.311 162 A C -0.350 177.255 177.584 0.036 0.000 1.339 162 A CA -0.469 51.560 52.037 -0.013 0.000 0.960 162 A CB -0.025 18.929 19.000 -0.078 0.000 1.152 162 A HN 0.682 nan 8.150 nan 0.000 0.547 163 D N 3.411 123.878 120.400 0.111 0.000 2.441 163 D HA 0.157 4.796 4.640 -0.000 0.000 0.221 163 D C 0.948 177.303 176.300 0.091 0.000 1.156 163 D CA -0.145 53.928 54.000 0.121 0.000 0.896 163 D CB 0.731 41.714 40.800 0.304 0.000 1.028 163 D HN 0.527 nan 8.370 nan 0.000 0.509 164 L N 3.203 124.504 121.223 0.130 0.000 2.005 164 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 164 L C 2.187 179.052 176.870 -0.007 0.000 1.072 164 L CA 1.683 56.606 54.840 0.138 0.000 0.744 164 L CB -0.156 42.083 42.059 0.300 0.000 0.895 164 L HN 0.447 nan 8.230 nan 0.000 0.433 165 T N -3.078 111.450 114.554 -0.044 0.000 3.023 165 T HA 0.077 4.426 4.350 -0.000 0.000 0.266 165 T C 1.523 176.150 174.700 -0.121 0.000 1.093 165 T CA 0.611 62.616 62.100 -0.157 0.000 1.129 165 T CB -0.216 68.530 68.868 -0.204 0.000 0.899 165 T HN 0.359 nan 8.240 nan 0.000 0.491 166 A N 1.335 124.130 122.820 -0.042 0.000 2.275 166 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 166 A C 0.984 178.555 177.584 -0.023 0.000 1.201 166 A CA 0.213 52.247 52.037 -0.004 0.000 0.843 166 A CB -0.758 18.303 19.000 0.102 0.000 0.873 166 A HN 0.517 nan 8.150 nan 0.000 0.492 167 N N -0.608 118.078 118.700 -0.023 0.000 2.696 167 N HA -0.190 4.550 4.740 -0.000 0.000 0.256 167 N C -0.396 175.092 175.510 -0.036 0.000 1.031 167 N CA 1.517 54.572 53.050 0.008 0.000 0.730 167 N CB -1.237 37.277 38.487 0.045 0.000 0.894 167 N HN 0.832 nan 8.380 nan 0.000 0.544 168 K N -1.062 119.299 120.400 -0.064 0.000 2.571 168 K HA 0.653 4.972 4.320 -0.000 0.000 0.289 168 K C -1.171 175.329 176.600 -0.167 0.000 1.028 168 K CA -1.109 55.072 56.287 -0.176 0.000 0.895 168 K CB 1.099 33.387 32.500 -0.353 0.000 1.534 168 K HN -0.001 nan 8.250 nan 0.000 0.421 169 L N 1.236 122.314 121.223 -0.242 0.000 2.333 169 L HA 0.542 4.881 4.340 -0.000 0.000 0.280 169 L C -1.292 175.505 176.870 -0.122 0.000 1.004 169 L CA -0.655 54.105 54.840 -0.134 0.000 0.820 169 L CB 1.004 42.918 42.059 -0.241 0.000 1.247 169 L HN 0.558 nan 8.230 nan 0.000 0.416 170 W N 1.547 122.893 121.300 0.077 0.000 2.516 170 W HA 0.584 5.244 4.660 -0.001 0.000 0.343 170 W C -0.047 176.551 176.519 0.130 0.000 1.094 170 W CA -0.345 57.087 57.345 0.145 0.000 1.250 170 W CB 1.912 31.590 29.460 0.363 0.000 1.308 170 W HN 0.227 nan 8.180 nan 0.000 0.588 171 T N 1.733 116.462 114.554 0.291 0.000 2.841 171 T HA 0.367 4.717 4.350 -0.000 0.000 0.285 171 T C -1.329 173.323 174.700 -0.081 0.000 0.991 171 T CA -0.653 61.480 62.100 0.055 0.000 0.966 171 T CB 0.686 69.595 68.868 0.069 0.000 0.962 171 T HN 0.234 nan 8.240 nan 0.000 0.438 172 H N 0.551 119.545 119.070 -0.125 0.000 2.747 172 H HA 0.757 5.313 4.556 -0.001 0.000 0.371 172 H C 0.487 175.707 175.328 -0.181 0.000 1.161 172 H CA -0.536 55.420 56.048 -0.152 0.000 1.167 172 H CB 1.010 30.594 29.762 -0.297 0.000 1.732 172 H HN 0.677 nan 8.280 nan 0.000 0.544 173 R N 1.709 122.144 120.500 -0.109 0.000 2.346 173 R HA 0.422 4.762 4.340 -0.000 0.000 0.311 173 R C -0.366 175.752 176.300 -0.305 0.000 0.983 173 R CA -0.944 54.932 56.100 -0.374 0.000 0.880 173 R CB 0.460 30.611 30.300 -0.248 0.000 1.100 173 R HN 0.673 nan 8.270 nan 0.000 0.453 174 K N 3.662 123.843 120.400 -0.366 0.000 2.234 174 K HA 0.369 4.689 4.320 -0.000 0.000 0.277 174 K C -0.606 175.870 176.600 -0.207 0.000 1.038 174 K CA -0.266 55.901 56.287 -0.200 0.000 0.888 174 K CB 0.588 33.024 32.500 -0.107 0.000 1.091 174 K HN 0.594 nan 8.250 nan 0.000 0.467 175 L N 2.800 123.938 121.223 -0.142 0.000 2.468 175 L HA 0.180 4.520 4.340 -0.000 0.000 0.254 175 L C 1.712 178.514 176.870 -0.114 0.000 1.171 175 L CA -0.274 54.490 54.840 -0.127 0.000 0.809 175 L CB 0.763 42.764 42.059 -0.097 0.000 1.155 175 L HN 0.798 nan 8.230 nan 0.000 0.473 176 A N 0.460 123.217 122.820 -0.106 0.000 1.978 176 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 176 A C 2.291 179.821 177.584 -0.091 0.000 1.170 176 A CA 1.934 53.910 52.037 -0.102 0.000 0.636 176 A CB -0.804 18.145 19.000 -0.086 0.000 0.810 176 A HN 0.886 nan 8.150 nan 0.000 0.448 177 S N -1.938 113.717 115.700 -0.076 0.000 2.474 177 S HA 0.263 4.732 4.470 -0.000 0.000 0.235 177 S C 1.595 176.156 174.600 -0.066 0.000 0.997 177 S CA 1.443 59.602 58.200 -0.068 0.000 0.949 177 S CB -0.367 62.796 63.200 -0.062 0.000 0.766 177 S HN 1.939 nan 8.310 nan 0.000 0.517 178 G N 0.354 109.123 108.800 -0.052 0.000 2.238 178 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 178 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 178 G C -0.156 174.771 174.900 0.046 0.000 0.996 178 G CA 0.002 45.107 45.100 0.008 0.000 0.632 178 G HN 0.596 nan 8.290 nan 0.000 0.503 179 E N 0.434 120.614 120.200 -0.033 0.000 2.371 179 E HA 0.496 4.846 4.350 -0.000 0.000 0.257 179 E C 0.760 177.313 176.600 -0.079 0.000 1.134 179 E CA 0.083 56.447 56.400 -0.060 0.000 0.919 179 E CB 1.950 31.603 29.700 -0.078 0.000 1.025 179 E HN 0.802 nan 8.360 nan 0.000 0.438 180 V N -1.615 118.194 119.914 -0.176 0.000 3.177 180 V HA 0.635 4.754 4.120 -0.000 0.000 0.319 180 V C -0.433 175.560 176.094 -0.169 0.000 1.125 180 V CA -0.710 61.443 62.300 -0.245 0.000 1.029 180 V CB 1.750 33.239 31.823 -0.557 0.000 1.119 180 V HN 0.849 nan 8.190 nan 0.000 0.452 181 E N 0.957 121.106 120.200 -0.086 0.000 2.321 181 E HA 0.429 4.779 4.350 -0.000 0.000 0.281 181 E C -1.634 174.945 176.600 -0.035 0.000 0.910 181 E CA -0.922 55.458 56.400 -0.033 0.000 0.770 181 E CB 2.244 31.907 29.700 -0.063 0.000 1.225 181 E HN 0.944 nan 8.360 nan 0.000 0.417 182 L N 4.705 125.868 121.223 -0.099 0.000 2.490 182 L HA 0.089 4.429 4.340 -0.000 0.000 0.274 182 L C -0.245 176.505 176.870 -0.201 0.000 1.201 182 L CA 0.695 55.302 54.840 -0.388 0.000 0.869 182 L CB 1.330 43.272 42.059 -0.196 0.000 1.123 182 L HN 0.670 nan 8.230 nan 0.000 0.484 183 V N 3.720 123.508 119.914 -0.211 0.000 2.911 183 V HA 0.625 4.744 4.120 -0.000 0.000 0.237 183 V C 0.897 176.974 176.094 -0.029 0.000 1.156 183 V CA 0.803 63.073 62.300 -0.051 0.000 1.180 183 V CB 0.325 32.166 31.823 0.030 0.000 0.932 183 V HN 1.069 nan 8.190 nan 0.000 0.483 184 G N -0.355 108.431 108.800 -0.023 0.000 2.321 184 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 184 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 184 G C -1.198 173.691 174.900 -0.017 0.000 1.287 184 G CA 0.309 45.406 45.100 -0.004 0.000 0.846 184 G HN 0.712 nan 8.290 nan 0.000 0.508 185 S N -2.064 113.535 115.700 -0.168 0.000 2.625 185 S HA 0.855 5.325 4.470 -0.000 0.000 0.271 185 S C -1.299 173.130 174.600 -0.286 0.000 1.161 185 S CA -0.467 57.513 58.200 -0.366 0.000 0.820 185 S CB 1.806 64.397 63.200 -1.015 0.000 1.137 185 S HN 1.737 nan 8.310 nan 0.000 0.470 186 V N 0.838 120.578 119.914 -0.290 0.000 2.888 186 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 186 V C -1.203 174.772 176.094 -0.198 0.000 1.114 186 V CA -0.938 61.252 62.300 -0.183 0.000 0.940 186 V CB 1.938 33.705 31.823 -0.094 0.000 1.021 186 V HN 0.960 nan 8.190 nan 0.000 0.426 187 D N 2.102 122.417 120.400 -0.142 0.000 2.339 187 D HA 0.533 5.172 4.640 -0.000 0.000 0.245 187 D C 0.467 176.717 176.300 -0.084 0.000 1.115 187 D CA 0.146 54.075 54.000 -0.119 0.000 0.917 187 D CB 1.870 42.620 40.800 -0.084 0.000 1.192 187 D HN 0.884 nan 8.370 nan 0.000 0.428 188 A N 2.710 125.486 122.820 -0.073 0.000 2.466 188 A HA 0.199 4.519 4.320 -0.000 0.000 0.238 188 A C -1.262 176.261 177.584 -0.103 0.000 1.074 188 A CA -0.712 51.283 52.037 -0.069 0.000 0.774 188 A CB -0.129 18.851 19.000 -0.032 0.000 1.015 188 A HN 0.357 nan 8.150 nan 0.000 0.498 189 P HA -0.112 nan 4.420 nan 0.000 0.216 189 P C 0.164 177.410 177.300 -0.090 0.000 1.150 189 P CA 1.561 64.523 63.100 -0.230 0.000 0.843 189 P CB 0.222 31.597 31.700 -0.541 0.000 0.787 190 D N -3.178 117.176 120.400 -0.076 0.000 2.619 190 D HA 0.162 4.801 4.640 -0.000 0.000 0.241 190 D C -2.091 174.203 176.300 -0.010 0.000 1.087 190 D CA -2.400 51.580 54.000 -0.033 0.000 0.851 190 D CB 2.050 42.828 40.800 -0.036 0.000 1.474 190 D HN -0.245 nan 8.370 nan 0.000 0.478 191 P HA -0.015 nan 4.420 nan 0.000 0.217 191 P C 1.025 178.370 177.300 0.075 0.000 1.148 191 P CA 0.894 64.023 63.100 0.048 0.000 0.828 191 P CB 0.237 31.961 31.700 0.040 0.000 0.783 192 G N -1.583 107.202 108.800 -0.024 0.000 3.233 192 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.227 192 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.227 192 G C 0.931 175.613 174.900 -0.362 0.000 1.175 192 G CA -0.054 44.934 45.100 -0.185 0.000 0.781 192 G HN 0.128 nan 8.290 nan 0.000 0.542 193 D N 1.062 121.365 120.400 -0.163 0.000 2.084 193 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 193 D C 0.261 176.525 176.300 -0.061 0.000 0.981 193 D CA 0.749 54.680 54.000 -0.116 0.000 0.841 193 D CB -0.245 40.531 40.800 -0.039 0.000 0.997 193 D HN 0.581 nan 8.370 nan 0.000 0.454 194 H N -0.379 118.698 119.070 0.011 0.000 3.195 194 H HA -0.087 4.469 4.556 -0.000 0.000 0.330 194 H C -2.435 172.913 175.328 0.033 0.000 1.015 194 H CA -0.928 55.138 56.048 0.031 0.000 1.043 194 H CB -1.297 28.497 29.762 0.053 0.000 1.581 194 H HN 0.164 nan 8.280 nan 0.000 0.365 195 P HA -0.027 nan 4.420 nan 0.000 0.263 195 P C 0.575 177.929 177.300 0.090 0.000 1.195 195 P CA 0.528 63.674 63.100 0.078 0.000 0.762 195 P CB 0.708 32.424 31.700 0.026 0.000 0.799 196 R N 2.579 123.128 120.500 0.082 0.000 2.412 196 R HA 0.177 4.517 4.340 -0.000 0.000 0.212 196 R C -0.438 175.937 176.300 0.124 0.000 0.878 196 R CA 0.130 56.270 56.100 0.067 0.000 1.022 196 R CB 0.680 30.969 30.300 -0.019 0.000 1.265 196 R HN 0.489 nan 8.270 nan 0.000 0.620 197 W N 0.915 122.127 121.300 -0.146 0.000 3.167 197 W HA 0.437 5.097 4.660 -0.000 0.000 0.324 197 W C -1.663 174.797 176.519 -0.099 0.000 1.230 197 W CA -0.615 56.623 57.345 -0.178 0.000 1.184 197 W CB 2.027 31.388 29.460 -0.164 0.000 1.414 197 W HN -0.228 nan 8.180 nan 0.000 0.551 198 V N 0.660 120.442 119.914 -0.220 0.000 2.808 198 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 198 V C -0.602 175.505 176.094 0.022 0.000 1.099 198 V CA -0.868 61.399 62.300 -0.054 0.000 0.920 198 V CB 0.535 32.282 31.823 -0.126 0.000 1.014 198 V HN 0.726 nan 8.190 nan 0.000 0.425 202 P HA -0.160 nan 4.420 nan 0.000 0.218 202 P C 1.361 178.649 177.300 -0.020 0.000 1.146 202 P CA 2.518 65.511 63.100 -0.179 0.000 0.820 202 P CB 0.067 31.600 31.700 -0.278 0.000 0.778 203 T N -5.600 109.021 114.554 0.111 0.000 3.023 203 T HA 0.160 4.509 4.350 -0.000 0.000 0.266 203 T C 1.700 176.502 174.700 0.170 0.000 1.093 203 T CA 0.871 63.089 62.100 0.197 0.000 1.129 203 T CB -0.935 68.118 68.868 0.310 0.000 0.899 203 T HN 0.244 nan 8.240 nan 0.000 0.491 204 G N 1.540 110.453 108.800 0.188 0.000 2.176 204 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 204 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 204 G C 0.850 175.793 174.900 0.070 0.000 0.979 204 G CA 0.272 45.450 45.100 0.130 0.000 0.641 204 G HN 0.506 nan 8.290 nan 0.000 0.530 205 N N -0.703 118.062 118.700 0.108 0.000 2.333 205 N HA 0.150 4.889 4.740 -0.000 0.000 0.178 205 N C 0.297 175.665 175.510 -0.237 0.000 1.018 205 N CA 1.004 54.036 53.050 -0.029 0.000 0.882 205 N CB 0.031 38.577 38.487 0.098 0.000 0.984 205 N HN 0.551 nan 8.380 nan 0.000 0.434 206 Y N -0.540 119.685 120.300 -0.125 0.000 2.576 206 Y HA 0.570 5.120 4.550 -0.000 0.000 0.346 206 Y C -0.398 175.222 175.900 -0.466 0.000 1.018 206 Y CA -0.994 56.944 58.100 -0.271 0.000 1.050 206 Y CB 2.217 40.503 38.460 -0.291 0.000 1.280 206 Y HN -0.242 nan 8.280 nan 0.000 0.474 207 L N 2.120 123.090 121.223 -0.422 0.000 2.422 207 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 207 L C -2.142 174.401 176.870 -0.545 0.000 0.984 207 L CA -0.707 53.806 54.840 -0.546 0.000 0.819 207 L CB 1.961 43.751 42.059 -0.449 0.000 1.330 207 L HN 0.660 nan 8.230 nan 0.000 0.410 208 Y N 3.151 123.512 120.300 0.102 0.000 2.341 208 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 208 Y C 0.196 176.155 175.900 0.098 0.000 0.965 208 Y CA -0.805 57.368 58.100 0.122 0.000 1.108 208 Y CB 1.952 40.438 38.460 0.044 0.000 1.180 208 Y HN 0.635 nan 8.280 nan 0.000 0.458 209 A N 4.911 127.883 122.820 0.254 0.000 2.287 209 A HA 0.645 4.964 4.320 -0.000 0.000 0.317 209 A C -0.885 176.793 177.584 0.157 0.000 1.220 209 A CA -0.649 51.474 52.037 0.143 0.000 0.835 209 A CB 0.609 19.640 19.000 0.052 0.000 1.180 209 A HN 0.935 nan 8.150 nan 0.000 0.500 213 A N 0.950 123.757 122.820 -0.021 0.000 2.014 213 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 213 A C 2.028 179.545 177.584 -0.111 0.000 1.163 213 A CA 1.638 53.607 52.037 -0.113 0.000 0.652 213 A CB -0.582 18.186 19.000 -0.387 0.000 0.808 213 A HN 0.340 nan 8.150 nan 0.000 0.449 214 G N -0.868 107.866 108.800 -0.111 0.000 2.650 214 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.214 214 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.214 214 G C 0.493 175.376 174.900 -0.028 0.000 1.136 214 G CA 0.343 45.400 45.100 -0.073 0.000 0.789 214 G HN 0.464 nan 8.290 nan 0.000 0.536 215 N N 0.026 118.722 118.700 -0.007 0.000 2.696 215 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 215 N C 0.076 175.591 175.510 0.009 0.000 1.031 215 N CA 1.616 54.671 53.050 0.007 0.000 0.730 215 N CB -0.783 37.704 38.487 -0.000 0.000 0.894 215 N HN 0.878 nan 8.380 nan 0.000 0.544 216 R N -1.656 118.862 120.500 0.029 0.000 2.728 216 R HA 0.543 4.883 4.340 -0.000 0.000 0.274 216 R C -1.308 175.035 176.300 0.071 0.000 1.032 216 R CA -0.988 55.146 56.100 0.057 0.000 0.866 216 R CB 0.867 31.191 30.300 0.039 0.000 1.263 216 R HN -0.073 nan 8.270 nan 0.000 0.475 217 I N 1.592 122.218 120.570 0.093 0.000 2.336 217 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 217 I C -0.296 175.913 176.117 0.153 0.000 0.991 217 I CA -0.823 60.521 61.300 0.075 0.000 1.227 217 I CB 1.414 39.343 38.000 -0.118 0.000 1.366 217 I HN 0.617 nan 8.210 nan 0.000 0.466 218 C N 5.284 124.695 119.300 0.186 0.000 2.329 218 C HA 0.333 4.792 4.460 -0.000 0.000 0.329 218 C C 0.646 175.822 174.990 0.310 0.000 1.275 218 C CA -0.715 58.442 59.018 0.232 0.000 1.726 218 C CB 1.251 29.022 27.740 0.052 0.000 2.291 218 C HN 0.713 nan 8.230 nan 0.000 0.514 219 E N 1.523 121.888 120.200 0.275 0.000 2.283 219 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 219 E C -1.678 174.928 176.600 0.010 0.000 1.027 219 E CA -0.184 56.373 56.400 0.262 0.000 0.843 219 E CB 0.667 30.541 29.700 0.289 0.000 1.062 219 E HN 0.662 nan 8.360 nan 0.000 0.401 220 Y N 2.036 122.404 120.300 0.113 0.000 2.425 220 Y HA 0.322 4.871 4.550 -0.000 0.000 0.344 220 Y C -0.292 175.479 175.900 -0.216 0.000 0.969 220 Y CA -0.788 57.292 58.100 -0.033 0.000 1.052 220 Y CB 1.980 40.372 38.460 -0.113 0.000 1.215 220 Y HN 0.306 nan 8.280 nan 0.000 0.451 221 V N 5.330 125.093 119.914 -0.251 0.000 2.481 221 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 221 V C -0.308 175.563 176.094 -0.372 0.000 1.042 221 V CA -0.668 61.234 62.300 -0.663 0.000 0.928 221 V CB 0.857 32.293 31.823 -0.646 0.000 0.986 221 V HN 0.687 nan 8.190 nan 0.000 0.462 222 I N 5.759 126.092 120.570 -0.395 0.000 2.337 222 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 222 I C 0.108 176.082 176.117 -0.238 0.000 1.046 222 I CA -0.219 60.924 61.300 -0.262 0.000 1.324 222 I CB 0.965 38.827 38.000 -0.229 0.000 1.409 222 I HN 0.621 nan 8.210 nan 0.000 0.494 223 D N 10.395 130.676 120.400 -0.199 0.000 2.363 223 D HA 0.051 4.691 4.640 -0.000 0.000 0.263 223 D C -1.296 174.829 176.300 -0.293 0.000 1.258 223 D CA -2.033 51.845 54.000 -0.202 0.000 0.907 223 D CB 1.264 41.972 40.800 -0.152 0.000 1.107 223 D HN 0.283 nan 8.370 nan 0.000 0.495 224 P HA -0.130 nan 4.420 nan 0.000 0.222 224 P C 0.943 177.984 177.300 -0.432 0.000 1.147 224 P CA 0.729 63.599 63.100 -0.383 0.000 0.790 224 P CB 0.261 31.833 31.700 -0.213 0.000 0.780 225 A N 0.556 123.213 122.820 -0.272 0.000 1.898 225 A HA -0.099 4.220 4.320 -0.000 0.000 0.216 225 A C 2.189 179.660 177.584 -0.189 0.000 1.181 225 A CA 2.544 54.469 52.037 -0.186 0.000 0.620 225 A CB -1.498 17.433 19.000 -0.114 0.000 0.819 225 A HN 0.393 nan 8.150 nan 0.000 0.442 226 T N -5.833 108.591 114.554 -0.215 0.000 2.971 226 T HA 0.334 4.683 4.350 -0.000 0.000 0.252 226 T C 0.489 175.102 174.700 -0.144 0.000 1.022 226 T CA 0.509 62.535 62.100 -0.122 0.000 0.980 226 T CB -0.058 68.768 68.868 -0.070 0.000 1.044 226 T HN 0.551 nan 8.240 nan 0.000 0.501 230 V N 2.602 122.603 119.914 0.145 0.000 2.495 230 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 230 V C -0.399 175.710 176.094 0.025 0.000 1.031 230 V CA -0.725 61.635 62.300 0.100 0.000 0.871 230 V CB 1.724 33.524 31.823 -0.038 0.000 0.988 230 V HN 0.662 nan 8.190 nan 0.000 0.432 231 Y N 3.881 123.987 120.300 -0.323 0.000 2.544 231 Y HA 0.176 4.726 4.550 -0.001 0.000 0.330 231 Y C 1.641 177.156 175.900 -0.642 0.000 1.136 231 Y CA 0.177 57.781 58.100 -0.826 0.000 1.417 231 Y CB 1.402 39.403 38.460 -0.765 0.000 1.229 231 Y HN 0.840 nan 8.280 nan 0.000 0.532 232 T N 1.047 115.103 114.554 -0.830 0.000 3.081 232 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 232 T C 0.368 174.493 174.700 -0.959 0.000 1.100 232 T CA 1.056 62.721 62.100 -0.724 0.000 1.038 232 T CB -0.305 68.248 68.868 -0.525 0.000 0.962 232 T HN 0.918 nan 8.240 nan 0.000 0.516 233 H N -0.445 117.605 119.070 -1.699 0.000 3.434 233 H HA -0.124 4.432 4.556 -0.001 0.000 0.191 233 H C -0.534 174.407 175.328 -0.646 0.000 1.037 233 H CA 0.885 56.108 56.048 -1.374 0.000 1.187 233 H CB -2.306 27.070 29.762 -0.642 0.000 1.080 233 H HN 0.690 nan 8.280 nan 0.000 0.338 234 H N 0.753 119.541 119.070 -0.470 0.000 2.467 234 H HA 0.508 5.064 4.556 -0.000 0.000 0.326 234 H C 0.427 175.668 175.328 -0.146 0.000 1.094 234 H CA 0.156 56.052 56.048 -0.254 0.000 1.253 234 H CB 1.532 31.226 29.762 -0.114 0.000 1.439 234 H HN 0.327 nan 8.280 nan 0.000 0.479 235 S N 2.919 118.490 115.700 -0.215 0.000 2.588 235 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 235 S C -1.401 172.842 174.600 -0.594 0.000 1.130 235 S CA -0.889 57.225 58.200 -0.143 0.000 0.855 235 S CB 1.648 64.867 63.200 0.032 0.000 1.116 235 S HN 0.361 nan 8.310 nan 0.000 0.472 236 F N 1.173 121.134 119.950 0.019 0.000 2.578 236 F HA 0.632 5.158 4.527 -0.001 0.000 0.311 236 F C -2.484 173.360 175.800 0.072 0.000 1.094 236 F CA -2.039 56.001 58.000 0.066 0.000 0.923 236 F CB 2.401 41.491 39.000 0.149 0.000 1.230 236 F HN 0.395 nan 8.300 nan 0.000 0.450 237 P HA 0.105 nan 4.420 nan 0.000 0.275 237 P C -0.191 177.168 177.300 0.099 0.000 1.227 237 P CA -0.187 62.965 63.100 0.086 0.000 0.781 237 P CB 1.741 33.444 31.700 0.005 0.000 0.906 238 L N 2.839 124.077 121.223 0.024 0.000 2.693 238 L HA 0.350 4.689 4.340 -0.000 0.000 0.235 238 L C 0.885 177.672 176.870 -0.138 0.000 1.127 238 L CA 0.187 55.032 54.840 0.007 0.000 0.914 238 L CB -0.593 41.493 42.059 0.046 0.000 1.193 238 L HN 0.440 nan 8.230 nan 0.000 0.502 239 I N -4.866 115.542 120.570 -0.271 0.000 2.865 239 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 239 I C -2.652 173.139 176.117 -0.543 0.000 1.140 239 I CA -2.344 58.584 61.300 -0.621 0.000 1.021 239 I CB 2.064 39.686 38.000 -0.630 0.000 1.233 239 I HN -0.224 nan 8.210 nan 0.000 0.427 240 P HA 0.194 nan 4.420 nan 0.000 0.261 240 P C -2.479 174.676 177.300 -0.242 0.000 1.183 240 P CA -0.389 62.477 63.100 -0.391 0.000 0.761 240 P CB -0.219 31.261 31.700 -0.367 0.000 0.785 241 P HA 0.019 nan 4.420 nan 0.000 0.262 241 P C 1.096 178.349 177.300 -0.079 0.000 1.182 241 P CA 1.353 64.394 63.100 -0.097 0.000 0.761 241 P CB 0.165 31.826 31.700 -0.065 0.000 0.795 242 G N 3.191 111.954 108.800 -0.062 0.000 2.205 242 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 242 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 242 G C 0.377 175.259 174.900 -0.031 0.000 0.980 242 G CA -0.171 44.907 45.100 -0.037 0.000 0.632 242 G HN 0.619 nan 8.290 nan 0.000 0.533 243 I N 2.717 123.248 120.570 -0.065 0.000 2.775 243 I HA 0.272 4.441 4.170 -0.000 0.000 0.290 243 I C -1.452 174.689 176.117 0.039 0.000 1.203 243 I CA -1.407 59.871 61.300 -0.037 0.000 1.433 243 I CB 0.745 38.658 38.000 -0.146 0.000 1.354 243 I HN -0.042 nan 8.210 nan 0.000 0.579 244 P HA 0.041 nan 4.420 nan 0.000 0.262 244 P C -0.978 176.444 177.300 0.203 0.000 1.199 244 P CA 0.206 63.373 63.100 0.112 0.000 0.763 244 P CB 0.299 32.059 31.700 0.100 0.000 0.790 245 D N 0.984 121.485 120.400 0.168 0.000 2.650 245 D HA 0.105 4.745 4.640 -0.000 0.000 0.265 245 D C 0.243 176.607 176.300 0.107 0.000 1.339 245 D CA -0.306 53.834 54.000 0.232 0.000 0.816 245 D CB -0.168 40.803 40.800 0.285 0.000 1.091 245 D HN 0.187 nan 8.370 nan 0.000 0.483 246 R N 0.682 121.222 120.500 0.067 0.000 2.393 246 R HA 0.438 4.777 4.340 -0.000 0.000 0.315 246 R C -0.834 175.478 176.300 0.019 0.000 0.952 246 R CA -0.794 55.328 56.100 0.037 0.000 0.842 246 R CB 0.649 30.970 30.300 0.035 0.000 1.163 246 R HN 0.144 nan 8.270 nan 0.000 0.450 247 D N 4.103 124.507 120.400 0.006 0.000 2.317 247 D HA 0.174 4.813 4.640 -0.000 0.000 0.252 247 D C -1.566 174.741 176.300 0.013 0.000 1.174 247 D CA -2.070 51.931 54.000 0.001 0.000 0.866 247 D CB 1.979 42.775 40.800 -0.007 0.000 1.127 247 D HN 0.276 nan 8.370 nan 0.000 0.467 248 P HA -0.023 nan 4.420 nan 0.000 0.225 248 P C 0.388 177.698 177.300 0.016 0.000 1.148 248 P CA 0.962 64.072 63.100 0.017 0.000 0.779 248 P CB 0.215 31.925 31.700 0.017 0.000 0.780 249 E N -1.114 119.096 120.200 0.016 0.000 2.496 249 E HA 0.306 4.656 4.350 -0.000 0.000 0.202 249 E C 0.852 177.464 176.600 0.020 0.000 1.021 249 E CA 0.283 56.694 56.400 0.017 0.000 1.015 249 E CB -0.812 28.898 29.700 0.016 0.000 1.102 249 E HN 0.133 nan 8.360 nan 0.000 0.452 250 T N -2.850 111.717 114.554 0.021 0.000 3.266 250 T HA 0.306 4.655 4.350 -0.000 0.000 0.264 250 T C 1.838 176.554 174.700 0.027 0.000 0.839 250 T CA 0.443 62.558 62.100 0.025 0.000 0.828 250 T CB 0.282 69.166 68.868 0.027 0.000 1.255 250 T HN 1.335 nan 8.240 nan 0.000 0.652 251 G N 2.173 110.988 108.800 0.024 0.000 2.205 251 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.269 251 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.269 251 G C 0.227 175.144 174.900 0.030 0.000 0.977 251 G CA 1.343 46.458 45.100 0.025 0.000 0.652 251 G HN 1.019 nan 8.290 nan 0.000 0.539 252 K N 0.537 120.956 120.400 0.031 0.000 2.118 252 K HA 0.808 5.128 4.320 -0.000 0.000 0.267 252 K C 1.182 177.797 176.600 0.025 0.000 0.991 252 K CA 0.409 56.718 56.287 0.038 0.000 0.916 252 K CB 0.537 33.066 32.500 0.048 0.000 1.041 252 K HN 1.660 nan 8.250 nan 0.000 0.455 253 G N -0.132 108.686 108.800 0.029 0.000 2.771 253 G HA2 0.320 4.280 3.960 -0.000 0.000 0.242 253 G HA3 0.320 4.280 3.960 -0.000 0.000 0.242 253 G C 0.715 175.596 174.900 -0.033 0.000 1.233 253 G CA -0.259 44.855 45.100 0.022 0.000 0.858 253 G HN 0.632 nan 8.290 nan 0.000 0.591 254 L N -0.508 120.659 121.223 -0.094 0.000 2.638 254 L HA 0.290 4.629 4.340 -0.000 0.000 0.232 254 L C -0.275 176.211 176.870 -0.640 0.000 1.099 254 L CA 0.024 54.651 54.840 -0.355 0.000 0.883 254 L CB 0.048 41.826 42.059 -0.469 0.000 1.136 254 L HN 0.419 nan 8.230 nan 0.000 0.492 255 Y N -0.538 119.773 120.300 0.019 0.000 2.462 255 Y HA 0.566 5.116 4.550 -0.001 0.000 0.346 255 Y C -0.132 175.770 175.900 0.004 0.000 0.976 255 Y CA -0.980 57.130 58.100 0.017 0.000 1.044 255 Y CB 1.535 40.016 38.460 0.035 0.000 1.230 255 Y HN -0.188 nan 8.280 nan 0.000 0.455 256 R N 1.672 122.253 120.500 0.134 0.000 2.507 256 R HA 0.662 5.002 4.340 -0.000 0.000 0.298 256 R C -0.827 175.498 176.300 0.041 0.000 1.087 256 R CA -0.858 55.281 56.100 0.065 0.000 0.917 256 R CB 1.741 32.055 30.300 0.023 0.000 1.173 256 R HN 0.817 nan 8.270 nan 0.000 0.472 257 A N 1.926 124.767 122.820 0.035 0.000 2.483 257 A HA -0.005 4.315 4.320 -0.000 0.000 0.238 257 A C 0.171 177.721 177.584 -0.057 0.000 1.070 257 A CA 0.240 52.280 52.037 0.005 0.000 0.770 257 A CB 0.353 19.361 19.000 0.014 0.000 1.008 257 A HN 0.835 nan 8.150 nan 0.000 0.497 258 D N -0.010 120.329 120.400 -0.102 0.000 2.928 258 D HA 0.355 4.995 4.640 -0.000 0.000 0.265 258 D C -0.162 175.919 176.300 -0.365 0.000 1.542 258 D CA 0.624 54.498 54.000 -0.209 0.000 1.133 258 D CB 0.384 41.069 40.800 -0.190 0.000 1.057 258 D HN 0.349 nan 8.370 nan 0.000 0.331 259 V N -0.236 119.420 119.914 -0.429 0.000 3.040 259 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 259 V C -0.944 174.909 176.094 -0.401 0.000 1.115 259 V CA -0.750 61.069 62.300 -0.802 0.000 0.998 259 V CB 1.885 33.112 31.823 -0.994 0.000 1.042 259 V HN 0.704 nan 8.190 nan 0.000 0.433 260 C N 2.260 121.361 119.300 -0.331 0.000 2.698 260 C HA 1.033 5.493 4.460 -0.000 0.000 0.309 260 C C -0.315 174.781 174.990 0.177 0.000 1.186 260 C CA -0.649 58.381 59.018 0.021 0.000 1.474 260 C CB 0.396 28.198 27.740 0.104 0.000 2.020 260 C HN 1.445 nan 8.230 nan 0.000 0.474 261 A N 2.718 125.638 122.820 0.166 0.000 2.547 261 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 261 A C -1.375 176.281 177.584 0.120 0.000 1.056 261 A CA -0.466 51.706 52.037 0.225 0.000 0.688 261 A CB 0.754 19.920 19.000 0.277 0.000 1.282 261 A HN 0.904 nan 8.150 nan 0.000 0.400 262 L N 1.536 122.830 121.223 0.118 0.000 2.399 262 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 262 L C 1.456 178.347 176.870 0.035 0.000 1.114 262 L CA 0.356 55.210 54.840 0.024 0.000 0.804 262 L CB 1.293 43.386 42.059 0.057 0.000 1.146 262 L HN 0.916 nan 8.230 nan 0.000 0.451 263 T N -1.669 112.870 114.554 -0.025 0.000 2.788 263 T HA 0.151 4.501 4.350 -0.000 0.000 0.280 263 T C 1.096 175.867 174.700 0.119 0.000 0.984 263 T CA -0.267 61.869 62.100 0.060 0.000 0.972 263 T CB 0.221 69.131 68.868 0.071 0.000 1.039 263 T HN 0.414 nan 8.240 nan 0.000 0.530 264 F N 1.708 121.662 119.950 0.007 0.000 2.087 264 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 264 F C 2.555 178.373 175.800 0.031 0.000 1.100 264 F CA 2.464 60.466 58.000 0.004 0.000 1.226 264 F CB -1.027 37.976 39.000 0.005 0.000 0.983 264 F HN 0.683 nan 8.300 nan 0.000 0.479 265 S N -0.571 115.009 115.700 -0.200 0.000 2.453 265 S HA 0.151 4.621 4.470 -0.000 0.000 0.231 265 S C 1.971 176.417 174.600 -0.257 0.000 1.005 265 S CA 0.819 58.806 58.200 -0.355 0.000 0.949 265 S CB -0.759 62.390 63.200 -0.084 0.000 0.774 265 S HN 1.223 nan 8.310 nan 0.000 0.510 266 G N 1.363 110.065 108.800 -0.163 0.000 2.176 266 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 266 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 266 G C 0.799 175.610 174.900 -0.149 0.000 0.979 266 G CA 0.496 45.497 45.100 -0.164 0.000 0.641 266 G HN 0.546 nan 8.290 nan 0.000 0.530 267 K N -1.078 119.189 120.400 -0.222 0.000 2.365 267 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 267 K C 0.551 176.723 176.600 -0.712 0.000 1.042 267 K CA 0.758 56.764 56.287 -0.467 0.000 0.987 267 K CB 0.197 32.294 32.500 -0.671 0.000 0.779 267 K HN 0.557 nan 8.250 nan 0.000 0.484 271 A N 1.344 124.249 122.820 0.142 0.000 2.594 271 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 271 A C -1.070 176.529 177.584 0.026 0.000 1.105 271 A CA -0.217 51.869 52.037 0.082 0.000 0.694 271 A CB 2.043 21.134 19.000 0.153 0.000 1.291 271 A HN 1.228 nan 8.150 nan 0.000 0.410 272 S N -0.439 115.253 115.700 -0.014 0.000 2.638 272 S HA 0.924 5.393 4.470 -0.000 0.000 0.274 272 S C -0.581 174.013 174.600 -0.009 0.000 1.157 272 S CA 0.111 58.302 58.200 -0.015 0.000 0.826 272 S CB 1.421 64.587 63.200 -0.057 0.000 1.139 272 S HN 2.317 nan 8.310 nan 0.000 0.474 273 S N 0.014 115.733 115.700 0.031 0.000 2.550 273 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 273 S C -1.042 173.602 174.600 0.073 0.000 1.145 273 S CA -1.162 57.070 58.200 0.054 0.000 0.852 273 S CB 1.645 64.908 63.200 0.105 0.000 1.119 273 S HN 1.172 nan 8.310 nan 0.000 0.465 274 R N 0.697 121.231 120.500 0.056 0.000 2.873 274 R HA 0.879 5.218 4.340 -0.000 0.000 0.264 274 R C -0.625 175.723 176.300 0.079 0.000 1.026 274 R CA -1.012 55.096 56.100 0.013 0.000 1.002 274 R CB 1.466 31.703 30.300 -0.106 0.000 1.174 274 R HN 0.828 nan 8.270 nan 0.000 0.488 275 A N 1.012 123.823 122.820 -0.013 0.000 2.312 275 A HA 0.307 4.627 4.320 -0.000 0.000 0.328 275 A C 0.005 177.441 177.584 -0.245 0.000 1.158 275 A CA -0.927 51.018 52.037 -0.152 0.000 0.821 275 A CB 0.790 19.730 19.000 -0.101 0.000 1.170 275 A HN 0.835 nan 8.150 nan 0.000 0.490 276 N N 0.366 118.899 118.700 -0.278 0.000 2.398 276 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 276 N C -0.481 174.961 175.510 -0.114 0.000 1.122 276 N CA 0.769 53.706 53.050 -0.188 0.000 0.866 276 N CB 0.189 38.595 38.487 -0.136 0.000 0.970 276 N HN 0.557 nan 8.380 nan 0.000 0.462 277 K N -0.368 119.960 120.400 -0.119 0.000 2.427 277 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 277 K C -0.066 176.557 176.600 0.039 0.000 0.931 277 K CA -0.657 55.656 56.287 0.045 0.000 0.793 277 K CB 1.400 33.915 32.500 0.024 0.000 1.211 277 K HN -0.256 nan 8.250 nan 0.000 0.426 278 F N 1.837 121.751 119.950 -0.060 0.000 2.307 278 F HA -0.174 4.352 4.527 -0.001 0.000 0.301 278 F C 2.232 178.017 175.800 -0.025 0.000 1.076 278 F CA 1.124 59.099 58.000 -0.042 0.000 1.383 278 F CB -0.105 38.879 39.000 -0.027 0.000 1.055 278 F HN 0.621 nan 8.300 nan 0.000 0.526 279 E N 0.642 120.934 120.200 0.154 0.000 2.502 279 E HA -0.010 4.339 4.350 -0.000 0.000 0.194 279 E C 0.313 176.942 176.600 0.049 0.000 1.062 279 E CA 0.353 56.805 56.400 0.088 0.000 0.867 279 E CB -0.264 29.480 29.700 0.073 0.000 0.888 279 E HN 0.326 nan 8.360 nan 0.000 0.510 280 L N 1.367 122.605 121.223 0.024 0.000 2.344 280 L HA 0.330 4.669 4.340 -0.000 0.000 0.272 280 L C 0.304 177.171 176.870 -0.005 0.000 1.035 280 L CA -0.966 53.895 54.840 0.036 0.000 0.807 280 L CB 1.588 43.667 42.059 0.034 0.000 1.237 280 L HN -0.110 nan 8.230 nan 0.000 0.442 281 Q N 0.193 119.984 119.800 -0.015 0.000 2.230 281 Q HA 0.439 4.779 4.340 -0.000 0.000 0.248 281 Q C 0.187 176.036 176.000 -0.250 0.000 0.915 281 Q CA -0.409 55.290 55.803 -0.174 0.000 0.900 281 Q CB 1.717 30.280 28.738 -0.292 0.000 1.229 281 Q HN 0.771 nan 8.270 nan 0.000 0.439 282 G N 0.566 109.191 108.800 -0.292 0.000 2.532 282 G HA2 0.480 4.439 3.960 -0.000 0.000 0.291 282 G HA3 0.480 4.439 3.960 -0.000 0.000 0.291 282 G C -1.288 173.272 174.900 -0.565 0.000 1.349 282 G CA -0.157 44.820 45.100 -0.205 0.000 1.038 282 G HN 0.486 nan 8.290 nan 0.000 0.518 283 Y N -1.873 118.413 120.300 -0.023 0.000 2.588 283 Y HA 0.588 5.137 4.550 -0.001 0.000 0.343 283 Y C -0.277 175.596 175.900 -0.044 0.000 1.065 283 Y CA -0.790 57.287 58.100 -0.038 0.000 1.038 283 Y CB 2.494 40.918 38.460 -0.060 0.000 1.297 283 Y HN 0.476 nan 8.280 nan 0.000 0.467 284 I N 1.676 122.330 120.570 0.141 0.000 2.545 284 I HA 0.891 5.061 4.170 -0.000 0.000 0.292 284 I C -1.287 174.875 176.117 0.075 0.000 1.040 284 I CA -0.579 60.764 61.300 0.072 0.000 1.068 284 I CB 1.310 39.306 38.000 -0.007 0.000 1.251 284 I HN 0.766 nan 8.210 nan 0.000 0.424 285 A N 4.505 127.225 122.820 -0.167 0.000 2.423 285 A HA 0.939 5.259 4.320 -0.000 0.000 0.304 285 A C -0.743 176.148 177.584 -1.154 0.000 1.104 285 A CA -0.508 51.096 52.037 -0.722 0.000 0.757 285 A CB 1.745 20.457 19.000 -0.479 0.000 1.313 285 A HN 0.834 nan 8.150 nan 0.000 0.423 286 G N -0.357 107.223 108.800 -2.033 0.000 2.591 286 G HA2 0.671 4.631 3.960 -0.000 0.000 0.306 286 G HA3 0.671 4.631 3.960 -0.000 0.000 0.306 286 G C -1.413 172.730 174.900 -1.262 0.000 1.334 286 G CA -0.384 43.902 45.100 -1.358 0.000 0.981 286 G HN 0.422 nan 8.290 nan 0.000 0.491 287 F N 0.078 119.770 119.950 -0.430 0.000 2.588 287 F HA 0.613 5.139 4.527 -0.000 0.000 0.314 287 F C 0.300 175.981 175.800 -0.200 0.000 1.069 287 F CA -0.960 56.821 58.000 -0.365 0.000 0.931 287 F CB 3.003 41.694 39.000 -0.515 0.000 1.260 287 F HN 0.306 nan 8.300 nan 0.000 0.465 288 K N 2.558 122.965 120.400 0.011 0.000 2.182 288 K HA 0.730 5.049 4.320 -0.000 0.000 0.262 288 K C -1.584 174.914 176.600 -0.170 0.000 0.957 288 K CA -0.481 55.776 56.287 -0.049 0.000 0.842 288 K CB 1.044 33.547 32.500 0.006 0.000 1.099 288 K HN 0.634 nan 8.250 nan 0.000 0.438 289 L N 4.241 125.321 121.223 -0.237 0.000 2.329 289 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 289 L C 0.336 177.102 176.870 -0.173 0.000 1.014 289 L CA -1.067 53.650 54.840 -0.205 0.000 0.814 289 L CB 1.678 43.656 42.059 -0.136 0.000 1.257 289 L HN 0.569 nan 8.230 nan 0.000 0.424 290 R N 0.935 121.324 120.500 -0.184 0.000 2.679 290 R HA 0.038 4.377 4.340 -0.000 0.000 0.269 290 R C 0.285 176.513 176.300 -0.120 0.000 1.076 290 R CA -0.660 55.351 56.100 -0.147 0.000 1.160 290 R CB 0.733 30.942 30.300 -0.151 0.000 1.054 290 R HN 0.583 nan 8.270 nan 0.000 0.507 291 D N 0.657 121.022 120.400 -0.058 0.000 2.178 291 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 291 D C 1.714 178.028 176.300 0.024 0.000 0.980 291 D CA 1.290 55.301 54.000 0.018 0.000 0.842 291 D CB -0.254 40.554 40.800 0.013 0.000 0.948 291 D HN 0.629 nan 8.370 nan 0.000 0.472 292 C N -1.539 117.722 119.300 -0.065 0.000 2.500 292 C HA 0.535 4.995 4.460 -0.000 0.000 0.273 292 C C 1.957 176.821 174.990 -0.210 0.000 1.428 292 C CA 0.232 59.225 59.018 -0.041 0.000 1.766 292 C CB -0.336 27.411 27.740 0.011 0.000 1.817 292 C HN 0.407 nan 8.230 nan 0.000 0.543 293 G N 0.795 109.219 108.800 -0.627 0.000 2.316 293 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.203 293 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.203 293 G C 0.265 174.557 174.900 -1.014 0.000 0.999 293 G CA 0.177 44.616 45.100 -1.102 0.000 0.649 293 G HN 1.047 nan 8.290 nan 0.000 0.489 294 S N 0.536 115.576 115.700 -1.100 0.000 2.584 294 S HA 0.620 5.089 4.470 -0.000 0.000 0.270 294 S C 0.481 174.853 174.600 -0.380 0.000 1.346 294 S CA -0.397 57.271 58.200 -0.886 0.000 1.018 294 S CB 1.308 64.199 63.200 -0.515 0.000 0.899 294 S HN 0.551 nan 8.310 nan 0.000 0.542 295 I N 1.942 122.386 120.570 -0.210 0.000 2.363 295 I HA 0.107 4.276 4.170 -0.000 0.000 0.292 295 I C 1.667 177.693 176.117 -0.151 0.000 1.075 295 I CA -0.067 61.093 61.300 -0.233 0.000 1.333 295 I CB 0.539 38.332 38.000 -0.346 0.000 1.415 295 I HN 0.930 nan 8.210 nan 0.000 0.502 296 E N 7.438 127.545 120.200 -0.156 0.000 2.028 296 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 296 E C 0.118 176.685 176.600 -0.055 0.000 0.988 296 E CA 1.200 57.544 56.400 -0.092 0.000 0.799 296 E CB 0.444 30.091 29.700 -0.090 0.000 0.755 296 E HN 0.706 nan 8.360 nan 0.000 0.447 297 K N -0.768 119.577 120.400 -0.092 0.000 2.642 297 K HA 0.202 4.522 4.320 -0.000 0.000 0.290 297 K C -1.349 175.186 176.600 -0.108 0.000 1.006 297 K CA -0.881 55.380 56.287 -0.044 0.000 0.869 297 K CB 0.842 33.338 32.500 -0.007 0.000 1.499 297 K HN -0.090 nan 8.250 nan 0.000 0.403 298 Q N 1.737 121.490 119.800 -0.079 0.000 2.322 298 Q HA 0.259 4.599 4.340 -0.000 0.000 0.256 298 Q C -0.072 175.780 176.000 -0.247 0.000 0.960 298 Q CA -0.442 55.185 55.803 -0.292 0.000 0.934 298 Q CB 0.947 29.606 28.738 -0.131 0.000 1.200 298 Q HN 0.758 nan 8.270 nan 0.000 0.435 299 L N 4.461 125.498 121.223 -0.309 0.000 2.131 299 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 299 L C 0.274 177.164 176.870 0.033 0.000 1.087 299 L CA 0.564 55.356 54.840 -0.080 0.000 0.767 299 L CB -0.097 42.026 42.059 0.107 0.000 0.917 299 L HN 0.644 nan 8.230 nan 0.000 0.441 300 F N -2.076 117.742 119.950 -0.220 0.000 2.741 300 F HA 0.665 5.191 4.527 -0.000 0.000 0.311 300 F C -1.569 174.126 175.800 -0.175 0.000 1.149 300 F CA -1.644 56.276 58.000 -0.134 0.000 0.930 300 F CB 1.484 40.462 39.000 -0.038 0.000 1.312 300 F HN -0.328 nan 8.300 nan 0.000 0.450 301 L N 2.348 123.671 121.223 0.167 0.000 2.555 301 L HA 0.748 5.088 4.340 -0.000 0.000 0.264 301 L C -1.530 175.494 176.870 0.257 0.000 0.972 301 L CA -0.019 54.872 54.840 0.086 0.000 0.876 301 L CB 1.626 43.658 42.059 -0.045 0.000 1.216 301 L HN 0.807 nan 8.230 nan 0.000 0.415 302 S N 4.547 120.462 115.700 0.358 0.000 2.570 302 S HA 0.773 5.243 4.470 -0.000 0.000 0.286 302 S C -2.818 171.913 174.600 0.219 0.000 1.099 302 S CA -1.210 57.155 58.200 0.275 0.000 0.913 302 S CB 2.194 65.491 63.200 0.160 0.000 1.085 302 S HN 0.395 nan 8.310 nan 0.000 0.480 303 P HA 0.208 nan 4.420 nan 0.000 0.271 303 P C -0.207 176.966 177.300 -0.212 0.000 1.216 303 P CA -0.198 62.723 63.100 -0.298 0.000 0.776 303 P CB 0.261 31.843 31.700 -0.197 0.000 0.881 304 T N 0.473 114.857 114.554 -0.283 0.000 2.902 304 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 304 T C -1.848 172.764 174.700 -0.146 0.000 0.992 304 T CA -1.909 60.087 62.100 -0.174 0.000 1.015 304 T CB 0.288 69.057 68.868 -0.164 0.000 1.044 304 T HN 0.128 nan 8.240 nan 0.000 0.520 305 P HA 0.021 nan 4.420 nan 0.000 0.216 305 P C 0.875 178.122 177.300 -0.088 0.000 1.150 305 P CA 1.080 64.117 63.100 -0.106 0.000 0.837 305 P CB -0.049 31.559 31.700 -0.153 0.000 0.786 306 T N -5.289 109.215 114.554 -0.084 0.000 2.807 306 T HA 0.332 4.682 4.350 -0.000 0.000 0.277 306 T C 1.200 175.819 174.700 -0.136 0.000 1.006 306 T CA 0.033 62.087 62.100 -0.077 0.000 1.006 306 T CB 0.968 69.818 68.868 -0.030 0.000 1.274 306 T HN -0.083 nan 8.240 nan 0.000 0.569 307 S N -1.059 114.529 115.700 -0.185 0.000 2.515 307 S HA 0.292 4.762 4.470 -0.000 0.000 0.231 307 S C 1.989 176.456 174.600 -0.222 0.000 0.987 307 S CA 0.808 58.878 58.200 -0.217 0.000 0.936 307 S CB -1.153 61.846 63.200 -0.336 0.000 0.766 307 S HN 2.166 nan 8.310 nan 0.000 0.528 308 G N 0.744 109.416 108.800 -0.213 0.000 2.253 308 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.251 308 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.251 308 G C 1.341 176.082 174.900 -0.265 0.000 0.998 308 G CA 0.513 45.501 45.100 -0.187 0.000 0.621 308 G HN 1.759 nan 8.290 nan 0.000 0.524 309 G N 0.054 108.599 108.800 -0.424 0.000 2.583 309 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.292 309 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.292 309 G C 0.468 175.031 174.900 -0.562 0.000 1.203 309 G CA 1.236 45.983 45.100 -0.589 0.000 0.987 309 G HN 1.445 nan 8.290 nan 0.000 0.554 310 H N 0.484 119.317 119.070 -0.395 0.000 2.551 310 H HA 0.477 5.032 4.556 -0.000 0.000 0.266 310 H C 2.171 177.298 175.328 -0.334 0.000 0.977 310 H CA 1.166 56.915 56.048 -0.500 0.000 1.163 310 H CB 0.437 29.578 29.762 -1.035 0.000 1.381 310 H HN 0.415 nan 8.280 nan 0.000 0.581 311 S N -0.552 115.048 115.700 -0.166 0.000 3.446 311 S HA 0.103 4.573 4.470 -0.000 0.000 0.177 311 S C 0.394 174.926 174.600 -0.113 0.000 0.834 311 S CA 0.015 58.151 58.200 -0.107 0.000 1.201 311 S CB 0.106 63.255 63.200 -0.085 0.000 0.765 311 S HN 0.429 nan 8.310 nan 0.000 0.761 312 N N 0.388 119.027 118.700 -0.101 0.000 2.818 312 N HA -0.113 4.627 4.740 -0.000 0.000 0.250 312 N C -0.547 174.911 175.510 -0.087 0.000 1.108 312 N CA 0.828 53.822 53.050 -0.093 0.000 0.745 312 N CB -1.695 36.731 38.487 -0.100 0.000 1.104 312 N HN 0.662 nan 8.380 nan 0.000 0.557 313 A N -0.128 122.652 122.820 -0.068 0.000 2.450 313 A HA 0.486 4.806 4.320 -0.000 0.000 0.255 313 A C 0.812 178.380 177.584 -0.026 0.000 1.096 313 A CA 0.086 52.093 52.037 -0.051 0.000 0.778 313 A CB 0.420 19.450 19.000 0.051 0.000 1.031 313 A HN 0.639 nan 8.150 nan 0.000 0.494 314 V N 1.066 120.965 119.914 -0.026 0.000 2.539 314 V HA 0.798 4.918 4.120 -0.000 0.000 0.292 314 V C 0.276 176.437 176.094 0.111 0.000 1.045 314 V CA -0.206 62.099 62.300 0.008 0.000 0.945 314 V CB 1.496 33.305 31.823 -0.024 0.000 0.993 314 V HN 0.916 nan 8.190 nan 0.000 0.464 315 S N 5.169 120.969 115.700 0.166 0.000 2.652 315 S HA 0.597 5.067 4.470 -0.000 0.000 0.252 315 S C -2.715 172.138 174.600 0.422 0.000 1.219 315 S CA -1.119 57.262 58.200 0.301 0.000 1.151 315 S CB 1.080 64.449 63.200 0.282 0.000 1.080 315 S HN 0.797 nan 8.310 nan 0.000 0.481 316 P HA 0.159 nan 4.420 nan 0.000 0.271 316 P C -0.197 177.055 177.300 -0.080 0.000 1.216 316 P CA -0.451 62.770 63.100 0.203 0.000 0.776 316 P CB 0.342 32.177 31.700 0.226 0.000 0.881 317 C N 5.865 124.904 119.300 -0.436 0.000 2.633 317 C HA 0.106 4.566 4.460 -0.000 0.000 0.415 317 C C -0.911 173.639 174.990 -0.734 0.000 1.393 317 C CA -1.103 57.224 59.018 -1.152 0.000 1.700 317 C CB -0.838 26.342 27.740 -0.933 0.000 2.541 317 C HN 0.554 nan 8.230 nan 0.000 0.603 318 P HA -0.025 nan 4.420 nan 0.000 0.222 318 P C 0.779 177.556 177.300 -0.872 0.000 1.147 318 P CA 1.481 64.068 63.100 -0.855 0.000 0.790 318 P CB 0.030 31.120 31.700 -1.017 0.000 0.780 319 W N -1.468 119.653 121.300 -0.298 0.000 3.008 319 W HA 0.485 5.145 4.660 -0.001 0.000 0.355 319 W C 0.276 176.139 176.519 -1.093 0.000 1.095 319 W CA -0.112 56.772 57.345 -0.769 0.000 1.738 319 W CB -0.159 29.026 29.460 -0.460 0.000 1.091 319 W HN -0.093 nan 8.180 nan 0.000 0.574 320 S N 0.430 115.886 115.700 -0.407 0.000 2.543 320 S HA 0.205 4.675 4.470 -0.000 0.000 0.273 320 S C -0.007 174.630 174.600 0.062 0.000 1.152 320 S CA -0.358 57.767 58.200 -0.125 0.000 0.910 320 S CB 1.381 64.566 63.200 -0.025 0.000 1.105 320 S HN -0.166 nan 8.310 nan 0.000 0.465 321 D N 2.399 122.937 120.400 0.230 0.000 2.310 321 D HA -0.032 4.607 4.640 -0.000 0.000 0.212 321 D C 1.587 177.975 176.300 0.146 0.000 0.965 321 D CA 0.953 55.106 54.000 0.255 0.000 0.879 321 D CB 0.109 41.132 40.800 0.372 0.000 0.921 321 D HN 0.819 nan 8.370 nan 0.000 0.510 322 E N -1.115 119.023 120.200 -0.104 0.000 2.160 322 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 322 E C -0.005 176.215 176.600 -0.634 0.000 0.991 322 E CA 0.771 56.874 56.400 -0.494 0.000 0.810 322 E CB 0.297 29.457 29.700 -0.899 0.000 0.742 322 E HN 0.251 nan 8.360 nan 0.000 0.466 326 I N 0.975 121.578 120.570 0.055 0.000 2.722 326 I HA 0.795 4.964 4.170 -0.000 0.000 0.295 326 I C -0.391 175.732 176.117 0.011 0.000 1.161 326 I CA -0.107 61.200 61.300 0.010 0.000 1.032 326 I CB 2.509 40.492 38.000 -0.028 0.000 1.244 326 I HN 1.087 nan 8.210 nan 0.000 0.421 327 T N 2.263 116.797 114.554 -0.032 0.000 2.908 327 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 327 T C -1.223 173.436 174.700 -0.068 0.000 1.034 327 T CA -0.699 61.361 62.100 -0.067 0.000 1.010 327 T CB 1.895 70.660 68.868 -0.173 0.000 1.068 327 T HN 0.691 nan 8.240 nan 0.000 0.481 328 D N 0.611 120.975 120.400 -0.059 0.000 2.661 328 D HA 0.234 4.874 4.640 -0.000 0.000 0.228 328 D C -1.112 175.142 176.300 -0.077 0.000 1.183 328 D CA -0.616 53.348 54.000 -0.060 0.000 0.844 328 D CB 2.267 43.071 40.800 0.006 0.000 1.555 328 D HN 0.636 nan 8.370 nan 0.000 0.453 329 D N 0.396 120.743 120.400 -0.088 0.000 2.593 329 D HA -0.015 4.625 4.640 -0.000 0.000 0.241 329 D C 0.797 177.106 176.300 0.015 0.000 1.257 329 D CA -0.148 53.836 54.000 -0.027 0.000 0.828 329 D CB 0.683 41.492 40.800 0.015 0.000 1.049 329 D HN 0.560 nan 8.370 nan 0.000 0.490 330 Q N 0.632 120.418 119.800 -0.024 0.000 2.178 330 Q HA 0.025 4.365 4.340 -0.000 0.000 0.195 330 Q C 1.216 177.317 176.000 0.169 0.000 0.960 330 Q CA 0.817 56.632 55.803 0.020 0.000 0.843 330 Q CB 0.406 29.027 28.738 -0.194 0.000 0.927 330 Q HN 0.195 nan 8.270 nan 0.000 0.487 331 E N -1.491 118.795 120.200 0.143 0.000 2.434 331 E HA 0.180 4.530 4.350 -0.000 0.000 0.207 331 E C 0.012 176.573 176.600 -0.065 0.000 0.929 331 E CA 0.379 56.843 56.400 0.108 0.000 1.001 331 E CB 1.307 31.174 29.700 0.277 0.000 1.016 331 E HN 0.531 nan 8.360 nan 0.000 0.502 332 G N 1.598 110.411 108.800 0.021 0.000 2.207 332 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 332 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 332 G C -0.720 174.219 174.900 0.064 0.000 1.053 332 G CA -0.327 44.829 45.100 0.094 0.000 0.764 332 G HN 0.058 nan 8.290 nan 0.000 0.495 333 W N -0.538 120.847 121.300 0.142 0.000 2.449 333 W HA 0.761 5.420 4.660 -0.000 0.000 0.331 333 W C 0.296 176.883 176.519 0.113 0.000 1.119 333 W CA -1.169 56.248 57.345 0.120 0.000 1.240 333 W CB 1.283 30.769 29.460 0.044 0.000 1.251 333 W HN 0.124 nan 8.180 nan 0.000 0.576 334 L N 3.612 125.071 121.223 0.393 0.000 2.319 334 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 334 L C -0.668 176.305 176.870 0.172 0.000 1.005 334 L CA -0.338 54.627 54.840 0.208 0.000 0.828 334 L CB 0.766 42.930 42.059 0.175 0.000 1.227 334 L HN 0.605 nan 8.230 nan 0.000 0.415 335 E N 5.296 125.563 120.200 0.112 0.000 2.221 335 E HA 0.568 4.917 4.350 -0.000 0.000 0.268 335 E C -1.006 175.588 176.600 -0.010 0.000 0.933 335 E CA -0.824 55.593 56.400 0.028 0.000 0.809 335 E CB 3.123 32.861 29.700 0.063 0.000 1.190 335 E HN 0.551 nan 8.360 nan 0.000 0.406 336 I N 2.489 122.956 120.570 -0.171 0.000 2.436 336 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 336 I C -1.194 174.809 176.117 -0.190 0.000 1.010 336 I CA -0.719 60.483 61.300 -0.163 0.000 1.098 336 I CB 0.869 38.555 38.000 -0.522 0.000 1.266 336 I HN 0.432 nan 8.210 nan 0.000 0.434 337 Y N 4.490 124.781 120.300 -0.014 0.000 2.528 337 Y HA 0.598 5.147 4.550 -0.001 0.000 0.335 337 Y C 0.100 176.043 175.900 0.072 0.000 1.093 337 Y CA -0.841 57.247 58.100 -0.021 0.000 1.134 337 Y CB 1.526 39.909 38.460 -0.130 0.000 1.253 337 Y HN 0.418 nan 8.280 nan 0.000 0.478 338 R N 1.709 122.223 120.500 0.023 0.000 2.514 338 R HA 0.265 4.605 4.340 -0.000 0.000 0.301 338 R C -1.632 174.580 176.300 -0.147 0.000 0.962 338 R CA -0.619 55.380 56.100 -0.168 0.000 0.882 338 R CB 1.041 31.101 30.300 -0.401 0.000 1.143 338 R HN 0.920 nan 8.270 nan 0.000 0.452 339 W N 6.151 127.279 121.300 -0.288 0.000 2.294 339 W HA 0.333 4.993 4.660 -0.000 0.000 0.314 339 W C -1.199 175.222 176.519 -0.163 0.000 1.044 339 W CA -0.913 56.336 57.345 -0.159 0.000 1.284 339 W CB 1.244 30.689 29.460 -0.024 0.000 1.231 339 W HN 0.356 nan 8.180 nan 0.000 0.419 340 K N 5.447 125.675 120.400 -0.287 0.000 2.535 340 K HA 0.190 4.510 4.320 -0.000 0.000 0.250 340 K C -0.278 176.124 176.600 -0.329 0.000 0.948 340 K CA -0.269 55.861 56.287 -0.262 0.000 0.796 340 K CB 0.961 33.457 32.500 -0.007 0.000 1.216 340 K HN 0.492 nan 8.250 nan 0.000 0.432 341 D N 4.089 124.281 120.400 -0.348 0.000 2.701 341 D HA -0.208 4.431 4.640 -0.000 0.000 0.235 341 D C -0.859 175.192 176.300 -0.415 0.000 1.155 341 D CA 1.654 55.505 54.000 -0.249 0.000 0.649 341 D CB -0.831 39.948 40.800 -0.035 0.000 1.050 341 D HN 0.888 nan 8.370 nan 0.000 0.425 342 E N -2.097 117.501 120.200 -1.003 0.000 2.440 342 E HA -0.262 4.088 4.350 -0.000 0.000 0.246 342 E C -0.240 175.640 176.600 -1.199 0.000 1.165 342 E CA 0.751 56.277 56.400 -1.457 0.000 0.726 342 E CB -1.375 27.923 29.700 -0.669 0.000 1.271 342 E HN 0.482 nan 8.360 nan 0.000 0.397 343 F N -0.553 118.952 119.950 -0.742 0.000 2.588 343 F HA 0.508 5.035 4.527 -0.000 0.000 0.310 343 F C -0.191 175.620 175.800 0.018 0.000 1.082 343 F CA -1.139 56.751 58.000 -0.185 0.000 0.929 343 F CB 1.354 40.286 39.000 -0.113 0.000 1.254 343 F HN -0.094 nan 8.300 nan 0.000 0.455 344 L N 4.069 125.455 121.223 0.272 0.000 2.307 344 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 344 L C -0.711 176.283 176.870 0.207 0.000 1.023 344 L CA -0.298 54.655 54.840 0.190 0.000 0.810 344 L CB 0.870 42.845 42.059 -0.140 0.000 1.231 344 L HN 0.620 nan 8.230 nan 0.000 0.423 345 H N 3.650 122.854 119.070 0.223 0.000 2.856 345 H HA 0.407 4.963 4.556 -0.000 0.000 0.355 345 H C -0.909 174.473 175.328 0.090 0.000 1.079 345 H CA -1.063 55.080 56.048 0.159 0.000 1.240 345 H CB 1.165 30.964 29.762 0.060 0.000 1.701 345 H HN 0.594 nan 8.280 nan 0.000 0.527 346 R N 2.115 122.587 120.500 -0.047 0.000 2.537 346 R HA 0.158 4.498 4.340 -0.000 0.000 0.280 346 R C 0.413 176.627 176.300 -0.142 0.000 1.058 346 R CA 0.547 56.283 56.100 -0.607 0.000 1.057 346 R CB 0.756 30.616 30.300 -0.734 0.000 0.973 346 R HN 0.633 nan 8.270 nan 0.000 0.438 347 V N 0.072 119.912 119.914 -0.123 0.000 3.497 347 V HA 0.539 4.658 4.120 -0.000 0.000 0.272 347 V C 0.068 176.195 176.094 0.055 0.000 1.474 347 V CA 0.572 62.927 62.300 0.092 0.000 1.025 347 V CB 0.251 32.257 31.823 0.304 0.000 0.820 347 V HN 0.745 nan 8.190 nan 0.000 0.437 348 A N 1.080 123.866 122.820 -0.055 0.000 2.597 348 A HA 0.930 5.249 4.320 -0.000 0.000 0.292 348 A C -0.751 176.790 177.584 -0.072 0.000 1.057 348 A CA -0.424 51.608 52.037 -0.008 0.000 0.674 348 A CB 1.573 20.653 19.000 0.134 0.000 1.278 348 A HN 0.877 nan 8.150 nan 0.000 0.416 349 R N -0.678 119.830 120.500 0.013 0.000 2.728 349 R HA 0.808 5.148 4.340 -0.000 0.000 0.274 349 R C -2.179 174.262 176.300 0.234 0.000 1.032 349 R CA -0.703 55.451 56.100 0.089 0.000 0.866 349 R CB 1.388 31.691 30.300 0.005 0.000 1.263 349 R HN 1.668 nan 8.270 nan 0.000 0.475 350 V N 0.699 120.811 119.914 0.329 0.000 2.932 350 V HA 0.607 4.727 4.120 -0.000 0.000 0.307 350 V C -1.294 174.852 176.094 0.086 0.000 1.147 350 V CA -0.860 61.569 62.300 0.214 0.000 0.951 350 V CB 2.331 34.184 31.823 0.050 0.000 1.031 350 V HN 0.825 nan 8.190 nan 0.000 0.426 351 R N 5.538 125.837 120.500 -0.334 0.000 2.393 351 R HA 0.665 5.005 4.340 -0.000 0.000 0.310 351 R C -1.167 174.786 176.300 -0.578 0.000 0.968 351 R CA -0.668 54.953 56.100 -0.798 0.000 0.867 351 R CB 1.358 30.749 30.300 -1.515 0.000 1.124 351 R HN 0.760 nan 8.270 nan 0.000 0.450 352 I N 6.926 127.103 120.570 -0.654 0.000 2.405 352 I HA 0.259 4.429 4.170 -0.000 0.000 0.280 352 I C -1.808 173.974 176.117 -0.558 0.000 1.027 352 I CA -2.361 58.441 61.300 -0.831 0.000 1.161 352 I CB 1.977 38.881 38.000 -1.826 0.000 1.300 352 I HN 0.457 nan 8.210 nan 0.000 0.463 353 P HA -0.099 nan 4.420 nan 0.000 0.247 353 P C -0.044 177.181 177.300 -0.124 0.000 1.215 353 P CA 1.075 64.051 63.100 -0.207 0.000 0.752 353 P CB -0.032 31.569 31.700 -0.164 0.000 0.927 354 E N -0.136 119.980 120.200 -0.140 0.000 2.227 354 E HA 0.322 4.672 4.350 -0.000 0.000 0.268 354 E C -2.419 174.235 176.600 0.090 0.000 0.990 354 E CA -2.746 53.650 56.400 -0.007 0.000 0.856 354 E CB -0.141 29.576 29.700 0.030 0.000 1.159 354 E HN -0.015 nan 8.360 nan 0.000 0.401 355 P HA 0.019 nan 4.420 nan 0.000 0.262 355 P C 0.633 178.050 177.300 0.194 0.000 1.199 355 P CA 0.904 64.087 63.100 0.140 0.000 0.763 355 P CB 0.130 31.898 31.700 0.115 0.000 0.790 356 G N 2.848 111.782 108.800 0.223 0.000 2.175 356 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.265 356 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.265 356 G C 0.129 175.160 174.900 0.218 0.000 0.979 356 G CA -0.287 44.981 45.100 0.280 0.000 0.663 356 G HN 0.554 nan 8.290 nan 0.000 0.533 357 F N 1.721 121.692 119.950 0.036 0.000 2.578 357 F HA 0.461 4.988 4.527 -0.001 0.000 0.376 357 F C 0.992 176.759 175.800 -0.056 0.000 1.085 357 F CA 1.662 59.616 58.000 -0.077 0.000 1.260 357 F CB 0.547 39.366 39.000 -0.301 0.000 1.095 357 F HN 1.255 nan 8.300 nan 0.000 0.573 361 A N 1.714 124.417 122.820 -0.195 0.000 2.330 361 A HA 0.790 5.109 4.320 -0.000 0.000 0.327 361 A C 0.045 177.521 177.584 -0.180 0.000 1.155 361 A CA -0.856 51.059 52.037 -0.204 0.000 0.803 361 A CB 0.535 19.400 19.000 -0.224 0.000 1.208 361 A HN 0.712 nan 8.150 nan 0.000 0.477 362 I N -2.214 118.262 120.570 -0.158 0.000 2.608 362 I HA 0.676 4.845 4.170 -0.000 0.000 0.295 362 I C -1.433 174.843 176.117 0.265 0.000 1.049 362 I CA -0.996 60.331 61.300 0.046 0.000 1.063 362 I CB 1.698 39.642 38.000 -0.092 0.000 1.248 362 I HN 0.657 nan 8.210 nan 0.000 0.424 363 W N 4.646 126.174 121.300 0.379 0.000 2.331 363 W HA 0.458 5.118 4.660 -0.001 0.000 0.306 363 W C -0.711 176.180 176.519 0.620 0.000 1.162 363 W CA -0.273 57.341 57.345 0.448 0.000 1.232 363 W CB 0.514 30.087 29.460 0.188 0.000 1.235 363 W HN 0.425 nan 8.180 nan 0.000 0.479 364 Y N 4.815 125.522 120.300 0.678 0.000 2.341 364 Y HA 0.401 4.951 4.550 -0.001 0.000 0.338 364 Y C 0.151 176.351 175.900 0.499 0.000 0.965 364 Y CA -0.522 57.756 58.100 0.296 0.000 1.108 364 Y CB 0.692 39.279 38.460 0.213 0.000 1.180 364 Y HN 0.592 nan 8.280 nan 0.000 0.458 365 D N 0.000 120.534 120.400 0.223 0.000 6.856 365 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 365 D CA 0.000 54.199 54.000 0.332 0.000 0.868 365 D CB 0.000 41.189 40.800 0.648 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683