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 1x0r_1_I DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.225 177.300 -0.125 0.000 1.155 2 P CA 0.000 63.032 63.100 -0.113 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 3 G N -0.663 108.048 108.800 -0.148 0.000 2.684 3 G HA2 0.590 4.550 3.960 0.001 0.000 0.290 3 G HA3 0.590 4.550 3.960 0.001 0.000 0.290 3 G C -1.497 173.343 174.900 -0.100 0.000 1.425 3 G CA -0.242 44.778 45.100 -0.134 0.000 0.822 3 G HN 0.653 nan 8.290 nan 0.000 0.482 4 S N -0.784 114.882 115.700 -0.056 0.000 2.509 4 S HA 0.821 5.292 4.470 0.001 0.000 0.297 4 S C -0.083 174.526 174.600 0.015 0.000 1.118 4 S CA -0.635 57.551 58.200 -0.024 0.000 1.074 4 S CB 0.701 63.892 63.200 -0.016 0.000 1.038 4 S HN 1.148 nan 8.310 nan 0.000 0.498 5 I N 0.068 120.667 120.570 0.049 0.000 3.074 5 I HA 0.728 4.899 4.170 0.001 0.000 0.310 5 I C -2.855 173.337 176.117 0.124 0.000 1.153 5 I CA -2.976 58.406 61.300 0.137 0.000 0.993 5 I CB 1.527 39.646 38.000 0.198 0.000 1.237 5 I HN 0.379 nan 8.210 nan 0.000 0.443 6 P HA 0.500 nan 4.420 nan 0.000 0.276 6 P C -1.134 176.263 177.300 0.163 0.000 1.252 6 P CA -0.348 62.818 63.100 0.110 0.000 0.802 6 P CB 0.782 32.534 31.700 0.087 0.000 1.035 7 L N 0.264 121.554 121.223 0.111 0.000 2.323 7 L HA 0.491 4.832 4.340 0.001 0.000 0.265 7 L C 0.552 177.480 176.870 0.096 0.000 1.012 7 L CA -1.308 53.593 54.840 0.102 0.000 0.820 7 L CB 1.309 43.405 42.059 0.063 0.000 1.334 7 L HN 0.244 nan 8.230 nan 0.000 0.427 8 I N 1.249 121.866 120.570 0.079 0.000 2.752 8 I HA 0.049 4.220 4.170 0.001 0.000 0.287 8 I C 1.281 177.422 176.117 0.040 0.000 1.188 8 I CA 1.512 62.848 61.300 0.059 0.000 1.427 8 I CB 0.611 38.635 38.000 0.040 0.000 1.365 8 I HN 0.964 nan 8.210 nan 0.000 0.585 9 G N 4.117 112.934 108.800 0.027 0.000 2.258 9 G HA2 -0.204 3.757 3.960 0.001 0.000 0.233 9 G HA3 -0.204 3.757 3.960 0.001 0.000 0.233 9 G C 0.108 175.018 174.900 0.018 0.000 1.006 9 G CA -0.329 44.780 45.100 0.014 0.000 0.620 9 G HN 0.631 nan 8.290 nan 0.000 0.511 10 E N 0.641 120.860 120.200 0.033 0.000 2.283 10 E HA 0.536 4.887 4.350 0.001 0.000 0.267 10 E C 0.425 177.049 176.600 0.040 0.000 1.045 10 E CA -0.949 55.468 56.400 0.029 0.000 0.884 10 E CB 1.097 30.813 29.700 0.027 0.000 1.106 10 E HN 0.160 nan 8.360 nan 0.000 0.408 11 R N 1.294 121.816 120.500 0.037 0.000 2.590 11 R HA 0.063 4.404 4.340 0.001 0.000 0.274 11 R C -0.319 176.042 176.300 0.102 0.000 1.061 11 R CA -0.135 56.005 56.100 0.067 0.000 1.081 11 R CB 0.243 30.576 30.300 0.055 0.000 0.984 11 R HN 0.420 nan 8.270 nan 0.000 0.448 12 F N 5.446 125.400 119.950 0.007 0.000 2.602 12 F HA 0.086 4.614 4.527 0.001 0.000 0.367 12 F C -1.543 174.268 175.800 0.018 0.000 1.126 12 F CA -1.495 56.512 58.000 0.011 0.000 1.321 12 F CB 0.336 39.380 39.000 0.073 0.000 1.094 12 F HN 0.413 nan 8.300 nan 0.000 0.594 13 P HA -0.067 nan 4.420 nan 0.000 0.258 13 P C -0.322 176.907 177.300 -0.120 0.000 1.187 13 P CA 0.454 63.338 63.100 -0.361 0.000 0.767 13 P CB 0.210 31.609 31.700 -0.502 0.000 0.770 17 V N 0.163 120.063 119.914 -0.023 0.000 2.962 17 V HA 0.767 4.888 4.120 0.001 0.000 0.313 17 V C -0.322 175.749 176.094 -0.038 0.000 1.099 17 V CA -0.642 61.645 62.300 -0.021 0.000 0.971 17 V CB 1.900 33.716 31.823 -0.012 0.000 1.028 17 V HN 0.594 nan 8.190 nan 0.000 0.430 18 T N 3.191 117.728 114.554 -0.028 0.000 2.767 18 T HA 0.673 5.024 4.350 0.001 0.000 0.288 18 T C 0.233 174.917 174.700 -0.027 0.000 0.963 18 T CA 0.135 62.213 62.100 -0.036 0.000 1.019 18 T CB 0.994 69.839 68.868 -0.038 0.000 0.923 18 T HN 1.267 nan 8.240 nan 0.000 0.468 19 T N -1.170 113.364 114.554 -0.034 0.000 2.907 19 T HA 0.413 4.764 4.350 0.001 0.000 0.290 19 T C 0.419 175.121 174.700 0.003 0.000 1.066 19 T CA -0.936 61.153 62.100 -0.020 0.000 1.012 19 T CB 1.541 70.362 68.868 -0.078 0.000 1.184 19 T HN 0.426 nan 8.240 nan 0.000 0.522 20 D N -1.129 119.290 120.400 0.032 0.000 2.352 20 D HA -0.024 4.617 4.640 0.001 0.000 0.232 20 D C 0.841 177.250 176.300 0.181 0.000 1.055 20 D CA 0.464 54.503 54.000 0.066 0.000 0.891 20 D CB -0.661 40.202 40.800 0.105 0.000 0.897 20 D HN 0.854 nan 8.370 nan 0.000 0.529 21 H N -0.912 118.140 119.070 -0.031 0.000 2.652 21 H HA 0.444 5.000 4.556 0.001 0.000 0.274 21 H C 0.850 176.151 175.328 -0.046 0.000 1.021 21 H CA -0.256 55.771 56.048 -0.034 0.000 1.187 21 H CB 0.965 30.708 29.762 -0.032 0.000 1.505 21 H HN 0.297 nan 8.280 nan 0.000 0.530 22 G N 0.511 109.344 108.800 0.056 0.000 2.353 22 G HA2 -0.146 3.815 3.960 0.001 0.000 0.615 22 G HA3 -0.146 3.815 3.960 0.001 0.000 0.615 22 G C -1.281 173.598 174.900 -0.034 0.000 1.280 22 G CA -0.815 44.288 45.100 0.005 0.000 1.000 22 G HN 0.039 nan 8.290 nan 0.000 0.516 23 V N 0.988 120.876 119.914 -0.043 0.000 2.546 23 V HA 0.654 4.774 4.120 0.001 0.000 0.284 23 V C 0.954 176.986 176.094 -0.102 0.000 1.050 23 V CA 0.576 62.840 62.300 -0.061 0.000 0.981 23 V CB 0.717 32.519 31.823 -0.034 0.000 0.990 23 V HN 1.110 nan 8.190 nan 0.000 0.474 24 I N 1.570 122.053 120.570 -0.145 0.000 3.074 24 I HA 0.697 4.867 4.170 0.001 0.000 0.310 24 I C -0.797 175.238 176.117 -0.137 0.000 1.153 24 I CA -1.198 59.977 61.300 -0.209 0.000 0.993 24 I CB 2.278 39.979 38.000 -0.497 0.000 1.237 24 I HN 0.463 nan 8.210 nan 0.000 0.443 25 K N 3.580 123.918 120.400 -0.102 0.000 2.235 25 K HA 0.687 5.008 4.320 0.001 0.000 0.266 25 K C -1.654 174.911 176.600 -0.058 0.000 0.980 25 K CA -0.555 55.705 56.287 -0.045 0.000 0.849 25 K CB 1.266 33.760 32.500 -0.009 0.000 1.098 25 K HN 0.699 nan 8.250 nan 0.000 0.445 26 L N 6.171 127.396 121.223 0.003 0.000 2.334 26 L HA 0.479 4.820 4.340 0.001 0.000 0.273 26 L C -1.604 175.395 176.870 0.215 0.000 1.013 26 L CA -2.113 52.740 54.840 0.022 0.000 0.816 26 L CB 2.005 44.110 42.059 0.077 0.000 1.278 26 L HN 0.630 nan 8.230 nan 0.000 0.431 27 P HA 0.037 nan 4.420 nan 0.000 0.255 27 P C 0.126 177.497 177.300 0.119 0.000 1.248 27 P CA 0.236 63.482 63.100 0.243 0.000 0.807 27 P CB 0.328 32.278 31.700 0.416 0.000 1.150 28 D N -0.314 120.121 120.400 0.058 0.000 2.149 28 D HA -0.221 4.420 4.640 0.001 0.000 0.198 28 D C 1.901 178.158 176.300 -0.072 0.000 0.990 28 D CA 1.282 55.289 54.000 0.011 0.000 0.839 28 D CB -1.152 39.652 40.800 0.007 0.000 0.948 28 D HN 0.310 nan 8.370 nan 0.000 0.460 29 H N -1.078 117.821 119.070 -0.285 0.000 2.390 29 H HA -0.181 4.376 4.556 0.001 0.000 0.298 29 H C 1.353 176.384 175.328 -0.495 0.000 1.106 29 H CA 1.720 57.496 56.048 -0.453 0.000 1.297 29 H CB -0.112 29.208 29.762 -0.737 0.000 1.375 29 H HN 0.329 nan 8.280 nan 0.000 0.509 30 Y N -1.909 118.360 120.300 -0.052 0.000 2.343 30 Y HA -0.009 4.543 4.550 0.002 0.000 0.294 30 Y C 2.645 178.566 175.900 0.036 0.000 1.122 30 Y CA 0.515 58.612 58.100 -0.005 0.000 1.173 30 Y CB 0.015 38.514 38.460 0.064 0.000 1.077 30 Y HN 0.010 nan 8.280 nan 0.000 0.542 31 V N -0.569 119.450 119.914 0.174 0.000 2.332 31 V HA -0.320 3.800 4.120 0.001 0.000 0.248 31 V C 2.239 178.360 176.094 0.045 0.000 1.055 31 V CA 2.229 64.596 62.300 0.112 0.000 1.038 31 V CB -0.831 31.045 31.823 0.088 0.000 0.651 31 V HN 0.352 nan 8.190 nan 0.000 0.450 32 S N -0.571 115.123 115.700 -0.011 0.000 2.387 32 S HA -0.297 4.174 4.470 0.001 0.000 0.230 32 S C 1.835 176.416 174.600 -0.031 0.000 1.035 32 S CA 1.672 59.847 58.200 -0.042 0.000 1.014 32 S CB -0.328 62.803 63.200 -0.113 0.000 0.836 32 S HN 0.719 nan 8.310 nan 0.000 0.466 33 Q N -0.310 119.471 119.800 -0.031 0.000 2.403 33 Q HA 0.237 4.578 4.340 0.001 0.000 0.203 33 Q C 1.303 177.344 176.000 0.068 0.000 0.932 33 Q CA 0.322 56.128 55.803 0.005 0.000 0.945 33 Q CB 0.176 28.917 28.738 0.004 0.000 1.045 33 Q HN 0.609 nan 8.270 nan 0.000 0.511 34 G N 1.735 110.586 108.800 0.086 0.000 2.168 34 G HA2 -0.311 3.649 3.960 0.001 0.000 0.257 34 G HA3 -0.311 3.649 3.960 0.001 0.000 0.257 34 G C -0.131 174.886 174.900 0.195 0.000 0.997 34 G CA 0.335 45.505 45.100 0.117 0.000 0.708 34 G HN 0.213 nan 8.290 nan 0.000 0.520 35 K N -0.961 119.581 120.400 0.236 0.000 2.123 35 K HA 0.514 4.835 4.320 0.001 0.000 0.259 35 K C 0.044 176.883 176.600 0.398 0.000 0.960 35 K CA -0.931 55.552 56.287 0.326 0.000 0.872 35 K CB 0.903 33.597 32.500 0.324 0.000 1.079 35 K HN 0.136 nan 8.250 nan 0.000 0.440 36 W N 2.524 123.884 121.300 0.101 0.000 2.141 36 W HA 0.349 5.010 4.660 0.001 0.000 0.354 36 W C 0.069 176.611 176.519 0.038 0.000 1.297 36 W CA -0.228 57.146 57.345 0.048 0.000 1.380 36 W CB 0.134 29.584 29.460 -0.015 0.000 1.168 36 W HN 0.432 nan 8.180 nan 0.000 0.639 37 F N -1.572 118.358 119.950 -0.033 0.000 2.631 37 F HA 0.742 5.269 4.527 0.001 0.000 0.308 37 F C -1.476 174.202 175.800 -0.203 0.000 1.097 37 F CA -1.662 56.133 58.000 -0.343 0.000 0.952 37 F CB 0.674 39.068 39.000 -1.009 0.000 1.307 37 F HN -0.062 nan 8.300 nan 0.000 0.450 38 V N 3.812 123.672 119.914 -0.090 0.000 2.357 38 V HA 0.426 4.546 4.120 0.001 0.000 0.284 38 V C -0.904 175.168 176.094 -0.038 0.000 1.018 38 V CA -0.591 61.641 62.300 -0.113 0.000 0.841 38 V CB 1.327 33.032 31.823 -0.195 0.000 0.991 38 V HN 0.717 nan 8.190 nan 0.000 0.437 39 L N 8.084 129.351 121.223 0.074 0.000 2.282 39 L HA 0.756 5.097 4.340 0.001 0.000 0.288 39 L C -0.724 176.230 176.870 0.140 0.000 1.033 39 L CA -0.430 54.460 54.840 0.084 0.000 0.807 39 L CB 0.725 42.889 42.059 0.175 0.000 1.209 39 L HN 0.568 nan 8.230 nan 0.000 0.423 40 F N 2.144 122.029 119.950 -0.109 0.000 2.613 40 F HA 0.902 5.430 4.527 0.001 0.000 0.314 40 F C -0.420 175.414 175.800 0.055 0.000 1.075 40 F CA -0.703 57.258 58.000 -0.064 0.000 0.945 40 F CB 1.464 40.305 39.000 -0.266 0.000 1.310 40 F HN 0.560 nan 8.300 nan 0.000 0.467 41 S N 0.582 116.365 115.700 0.138 0.000 2.600 41 S HA 0.790 5.260 4.470 0.001 0.000 0.300 41 S C -1.448 173.358 174.600 0.344 0.000 1.087 41 S CA -0.563 57.713 58.200 0.127 0.000 0.965 41 S CB 1.816 65.103 63.200 0.146 0.000 1.089 41 S HN 1.201 nan 8.310 nan 0.000 0.496 42 H N -1.266 117.937 119.070 0.222 0.000 2.961 42 H HA 0.510 5.067 4.556 0.001 0.000 0.371 42 H C -2.972 172.452 175.328 0.161 0.000 1.190 42 H CA -1.937 54.279 56.048 0.281 0.000 1.138 42 H CB 0.724 30.781 29.762 0.492 0.000 1.816 42 H HN 0.367 nan 8.280 nan 0.000 0.551 43 P HA 0.011 nan 4.420 nan 0.000 0.215 43 P C 0.113 177.265 177.300 -0.247 0.000 1.157 43 P CA 1.844 64.917 63.100 -0.045 0.000 0.863 43 P CB 0.367 32.077 31.700 0.016 0.000 0.787 44 A N -0.997 121.685 122.820 -0.230 0.000 2.565 44 A HA 0.393 4.714 4.320 0.001 0.000 0.298 44 A C -1.324 176.016 177.584 -0.407 0.000 1.062 44 A CA -0.656 51.162 52.037 -0.364 0.000 0.723 44 A CB 0.540 19.184 19.000 -0.592 0.000 1.282 44 A HN -0.174 nan 8.150 nan 0.000 0.400 45 D N 0.317 120.352 120.400 -0.609 0.000 2.378 45 D HA 0.465 5.106 4.640 0.001 0.000 0.238 45 D C 0.391 176.016 176.300 -1.125 0.000 1.180 45 D CA 0.775 53.831 54.000 -1.574 0.000 0.895 45 D CB -0.167 40.062 40.800 -0.952 0.000 1.192 45 D HN 0.584 nan 8.370 nan 0.000 0.438 46 F N -1.763 117.165 119.950 -1.703 0.000 3.058 46 F HA -0.253 4.275 4.527 0.001 0.000 0.295 46 F C 0.488 175.998 175.800 -0.483 0.000 0.875 46 F CA 0.620 58.138 58.000 -0.804 0.000 1.150 46 F CB -2.019 36.645 39.000 -0.559 0.000 1.175 46 F HN 0.278 nan 8.300 nan 0.000 0.599 47 T N -2.698 111.690 114.554 -0.277 0.000 2.876 47 T HA 0.540 4.891 4.350 0.001 0.000 0.289 47 T C -1.202 173.515 174.700 0.028 0.000 1.014 47 T CA -1.521 60.516 62.100 -0.106 0.000 0.986 47 T CB 2.977 71.775 68.868 -0.117 0.000 1.021 47 T HN -0.168 nan 8.240 nan 0.000 0.458 48 P HA -0.112 nan 4.420 nan 0.000 0.215 48 P C 1.619 179.010 177.300 0.151 0.000 1.157 48 P CA 0.841 64.002 63.100 0.100 0.000 0.868 48 P CB -0.083 31.657 31.700 0.066 0.000 0.788 49 V N 0.615 120.614 119.914 0.142 0.000 2.295 49 V HA -0.244 3.877 4.120 0.001 0.000 0.246 49 V C 3.029 179.272 176.094 0.247 0.000 1.049 49 V CA 2.199 64.599 62.300 0.166 0.000 1.024 49 V CB -1.617 30.296 31.823 0.149 0.000 0.648 49 V HN 0.179 nan 8.190 nan 0.000 0.447 50 C N -0.252 119.229 119.300 0.302 0.000 2.413 50 C HA -0.173 4.288 4.460 0.001 0.000 0.276 50 C C 2.950 178.287 174.990 0.578 0.000 1.248 50 C CA 1.523 60.829 59.018 0.479 0.000 1.742 50 C CB -1.526 26.480 27.740 0.444 0.000 2.017 50 C HN 0.615 nan 8.230 nan 0.000 0.481 51 T N 1.453 116.314 114.554 0.512 0.000 2.684 51 T HA -0.201 4.150 4.350 0.001 0.000 0.267 51 T C 1.968 176.823 174.700 0.259 0.000 1.036 51 T CA 2.461 64.776 62.100 0.359 0.000 1.148 51 T CB -0.692 68.374 68.868 0.330 0.000 0.863 51 T HN 0.849 nan 8.240 nan 0.000 0.436 52 T N 0.963 115.659 114.554 0.237 0.000 2.788 52 T HA -0.081 4.270 4.350 0.001 0.000 0.268 52 T C 1.750 176.546 174.700 0.160 0.000 1.044 52 T CA 1.227 63.432 62.100 0.175 0.000 1.139 52 T CB -0.390 68.556 68.868 0.130 0.000 0.867 52 T HN 0.481 nan 8.240 nan 0.000 0.454 53 E N 0.318 120.649 120.200 0.218 0.000 2.077 53 E HA -0.021 4.330 4.350 0.001 0.000 0.193 53 E C 1.842 178.607 176.600 0.276 0.000 0.989 53 E CA 1.066 57.566 56.400 0.166 0.000 0.800 53 E CB -0.320 29.532 29.700 0.253 0.000 0.746 53 E HN 0.500 nan 8.360 nan 0.000 0.452 54 F N 0.665 120.739 119.950 0.207 0.000 2.102 54 F HA -0.219 4.309 4.527 0.001 0.000 0.298 54 F C 2.387 178.280 175.800 0.156 0.000 1.105 54 F CA 0.884 59.010 58.000 0.209 0.000 1.239 54 F CB -0.700 38.200 39.000 -0.167 0.000 0.991 54 F HN -0.138 nan 8.300 nan 0.000 0.474 55 V N -0.972 119.074 119.914 0.219 0.000 2.282 55 V HA -0.348 3.773 4.120 0.001 0.000 0.249 55 V C 2.542 178.700 176.094 0.108 0.000 1.057 55 V CA 2.167 64.545 62.300 0.130 0.000 1.032 55 V CB -1.080 30.802 31.823 0.098 0.000 0.645 55 V HN 0.448 nan 8.190 nan 0.000 0.447 56 S N -0.819 114.910 115.700 0.049 0.000 2.355 56 S HA -0.166 4.304 4.470 0.001 0.000 0.222 56 S C 1.913 176.472 174.600 -0.069 0.000 1.031 56 S CA 1.594 59.757 58.200 -0.061 0.000 0.993 56 S CB -0.462 62.626 63.200 -0.187 0.000 0.859 56 S HN 0.512 nan 8.310 nan 0.000 0.453 57 F N 1.784 121.691 119.950 -0.071 0.000 2.126 57 F HA -0.047 4.481 4.527 0.002 0.000 0.299 57 F C 2.685 178.590 175.800 0.176 0.000 1.096 57 F CA 1.053 58.990 58.000 -0.104 0.000 1.255 57 F CB -0.514 38.187 39.000 -0.498 0.000 0.997 57 F HN 0.323 nan 8.300 nan 0.000 0.479 58 A N -0.021 123.085 122.820 0.478 0.000 1.902 58 A HA -0.157 4.164 4.320 0.001 0.000 0.217 58 A C 2.217 179.966 177.584 0.275 0.000 1.181 58 A CA 1.211 53.471 52.037 0.371 0.000 0.623 58 A CB -0.460 18.640 19.000 0.166 0.000 0.818 58 A HN 0.188 nan 8.150 nan 0.000 0.443 59 R N -0.677 119.937 120.500 0.190 0.000 2.189 59 R HA 0.033 4.374 4.340 0.001 0.000 0.218 59 R C 1.419 177.813 176.300 0.157 0.000 1.074 59 R CA 0.897 57.079 56.100 0.137 0.000 0.991 59 R CB -0.210 30.134 30.300 0.073 0.000 0.883 59 R HN 0.486 nan 8.270 nan 0.000 0.457 60 R N -0.852 119.774 120.500 0.209 0.000 2.362 60 R HA 0.048 4.389 4.340 0.001 0.000 0.227 60 R C 1.212 177.723 176.300 0.351 0.000 0.905 60 R CA -0.226 55.978 56.100 0.173 0.000 1.067 60 R CB 0.053 30.416 30.300 0.104 0.000 1.078 60 R HN 0.090 nan 8.270 nan 0.000 0.516 61 Y N 2.245 122.715 120.300 0.284 0.000 2.139 61 Y HA -0.347 4.204 4.550 0.001 0.000 0.282 61 Y C 2.213 178.267 175.900 0.256 0.000 1.179 61 Y CA 2.292 60.591 58.100 0.331 0.000 1.161 61 Y CB -0.054 38.577 38.460 0.285 0.000 0.970 61 Y HN 0.136 nan 8.280 nan 0.000 0.511 62 E N -0.389 119.900 120.200 0.148 0.000 2.110 62 E HA -0.205 4.146 4.350 0.001 0.000 0.193 62 E C 1.738 178.309 176.600 -0.048 0.000 0.988 62 E CA 1.718 58.122 56.400 0.007 0.000 0.804 62 E CB -0.298 29.448 29.700 0.077 0.000 0.745 62 E HN 0.431 nan 8.360 nan 0.000 0.458 63 D N -0.330 120.043 120.400 -0.046 0.000 2.144 63 D HA -0.139 4.502 4.640 0.001 0.000 0.199 63 D C 1.568 177.696 176.300 -0.287 0.000 0.984 63 D CA 0.955 54.865 54.000 -0.150 0.000 0.834 63 D CB -0.282 40.386 40.800 -0.219 0.000 0.955 63 D HN 0.277 nan 8.370 nan 0.000 0.465 64 F N 0.912 120.770 119.950 -0.152 0.000 2.146 64 F HA -0.108 4.420 4.527 0.001 0.000 0.298 64 F C 2.679 178.347 175.800 -0.221 0.000 1.096 64 F CA 0.942 58.827 58.000 -0.192 0.000 1.275 64 F CB -0.263 38.621 39.000 -0.193 0.000 1.008 64 F HN -0.071 nan 8.300 nan 0.000 0.480 65 Q N 0.610 120.323 119.800 -0.144 0.000 2.124 65 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 65 Q C 2.292 178.244 176.000 -0.080 0.000 0.977 65 Q CA 1.409 57.111 55.803 -0.167 0.000 0.850 65 Q CB -0.079 28.463 28.738 -0.326 0.000 0.901 65 Q HN 0.330 nan 8.270 nan 0.000 0.429 66 R N -0.079 120.376 120.500 -0.075 0.000 2.117 66 R HA -0.127 4.213 4.340 0.001 0.000 0.243 66 R C 2.114 178.380 176.300 -0.056 0.000 1.143 66 R CA 1.422 57.491 56.100 -0.051 0.000 0.968 66 R CB -0.235 30.038 30.300 -0.044 0.000 0.863 66 R HN 0.338 nan 8.270 nan 0.000 0.444 67 L N -0.496 120.679 121.223 -0.081 0.000 2.599 67 L HA 0.162 4.503 4.340 0.001 0.000 0.230 67 L C 0.986 177.794 176.870 -0.103 0.000 1.141 67 L CA 0.357 55.128 54.840 -0.114 0.000 0.877 67 L CB 0.059 42.013 42.059 -0.174 0.000 1.009 67 L HN 0.438 nan 8.230 nan 0.000 0.447 68 G N 0.711 109.489 108.800 -0.036 0.000 2.182 68 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 68 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 68 G C -0.189 174.759 174.900 0.080 0.000 1.042 68 G CA 0.038 45.153 45.100 0.026 0.000 0.775 68 G HN 0.128 nan 8.290 nan 0.000 0.501 69 V N 0.171 120.124 119.914 0.065 0.000 2.588 69 V HA 0.662 4.783 4.120 0.001 0.000 0.304 69 V C -0.235 175.901 176.094 0.069 0.000 1.042 69 V CA -0.985 61.390 62.300 0.125 0.000 0.877 69 V CB 2.009 33.939 31.823 0.178 0.000 0.996 69 V HN 0.308 nan 8.190 nan 0.000 0.425 70 D N 2.434 122.838 120.400 0.008 0.000 2.449 70 D HA 0.699 5.340 4.640 0.001 0.000 0.250 70 D C -1.075 175.102 176.300 -0.204 0.000 1.050 70 D CA -0.336 53.636 54.000 -0.047 0.000 1.024 70 D CB 2.158 42.962 40.800 0.007 0.000 1.218 70 D HN 0.332 nan 8.370 nan 0.000 0.566 71 L N 1.706 122.813 121.223 -0.193 0.000 2.386 71 L HA 0.594 4.935 4.340 0.001 0.000 0.271 71 L C -0.457 176.230 176.870 -0.304 0.000 0.993 71 L CA -0.802 53.765 54.840 -0.455 0.000 0.819 71 L CB 2.519 44.029 42.059 -0.916 0.000 1.294 71 L HN 0.281 nan 8.230 nan 0.000 0.414 72 I N 0.881 121.266 120.570 -0.308 0.000 2.619 72 I HA 0.712 4.883 4.170 0.001 0.000 0.292 72 I C -0.221 175.630 176.117 -0.443 0.000 1.100 72 I CA -0.174 61.010 61.300 -0.194 0.000 1.043 72 I CB 2.170 40.099 38.000 -0.119 0.000 1.239 72 I HN 0.639 nan 8.210 nan 0.000 0.420 73 G N 5.710 114.267 108.800 -0.406 0.000 2.705 73 G HA2 0.733 4.693 3.960 0.001 0.000 0.299 73 G HA3 0.733 4.693 3.960 0.001 0.000 0.299 73 G C -1.771 172.944 174.900 -0.309 0.000 1.315 73 G CA -0.570 44.010 45.100 -0.866 0.000 1.045 73 G HN 0.581 nan 8.290 nan 0.000 0.517 74 L N 0.108 121.229 121.223 -0.169 0.000 2.611 74 L HA 0.643 4.983 4.340 0.001 0.000 0.260 74 L C -0.270 176.574 176.870 -0.044 0.000 0.924 74 L CA -0.263 54.562 54.840 -0.024 0.000 0.901 74 L CB 1.684 43.724 42.059 -0.031 0.000 1.369 74 L HN 1.030 nan 8.230 nan 0.000 0.415 75 S N 1.962 117.639 115.700 -0.037 0.000 2.705 75 S HA 0.587 5.058 4.470 0.001 0.000 0.280 75 S C 0.464 175.058 174.600 -0.009 0.000 1.174 75 S CA -0.134 57.947 58.200 -0.198 0.000 0.823 75 S CB 1.209 64.070 63.200 -0.564 0.000 1.162 75 S HN 1.481 nan 8.310 nan 0.000 0.487 76 V N -1.502 118.402 119.914 -0.016 0.000 3.630 76 V HA 0.248 4.369 4.120 0.001 0.000 0.273 76 V C 0.057 176.144 176.094 -0.012 0.000 1.248 76 V CA 0.128 62.436 62.300 0.013 0.000 1.170 76 V CB -1.547 30.297 31.823 0.035 0.000 0.899 76 V HN 0.699 nan 8.190 nan 0.000 0.457 77 D N 1.979 122.357 120.400 -0.037 0.000 2.383 77 D HA 0.283 4.924 4.640 0.001 0.000 0.248 77 D C 0.577 176.680 176.300 -0.329 0.000 1.170 77 D CA 0.622 54.547 54.000 -0.125 0.000 0.977 77 D CB 1.626 42.361 40.800 -0.110 0.000 1.120 77 D HN 0.542 nan 8.370 nan 0.000 0.481 78 S N -0.960 114.554 115.700 -0.310 0.000 2.614 78 S HA 0.086 4.557 4.470 0.001 0.000 0.265 78 S C 1.432 175.657 174.600 -0.625 0.000 1.303 78 S CA -0.658 57.345 58.200 -0.328 0.000 1.000 78 S CB 1.252 64.432 63.200 -0.033 0.000 0.935 78 S HN 0.361 nan 8.310 nan 0.000 0.551 79 V N -0.784 118.762 119.914 -0.613 0.000 2.759 79 V HA -0.018 4.103 4.120 0.001 0.000 0.256 79 V C 1.763 177.566 176.094 -0.485 0.000 1.080 79 V CA 1.230 63.225 62.300 -0.507 0.000 1.101 79 V CB -1.677 29.858 31.823 -0.480 0.000 0.698 79 V HN 0.811 nan 8.190 nan 0.000 0.477 80 F N 1.238 121.171 119.950 -0.029 0.000 2.146 80 F HA -0.052 4.475 4.527 0.001 0.000 0.298 80 F C 2.861 178.718 175.800 0.095 0.000 1.096 80 F CA 1.742 59.764 58.000 0.037 0.000 1.275 80 F CB -0.893 38.122 39.000 0.025 0.000 1.008 80 F HN 0.053 nan 8.300 nan 0.000 0.480 81 S N -0.892 114.915 115.700 0.179 0.000 2.356 81 S HA -0.206 4.265 4.470 0.001 0.000 0.223 81 S C 1.878 176.644 174.600 0.277 0.000 1.032 81 S CA 1.296 59.645 58.200 0.248 0.000 1.005 81 S CB -0.443 62.828 63.200 0.119 0.000 0.867 81 S HN 0.352 nan 8.310 nan 0.000 0.449 82 H N 1.225 120.354 119.070 0.099 0.000 2.289 82 H HA -0.041 4.515 4.556 0.001 0.000 0.296 82 H C 2.140 177.529 175.328 0.102 0.000 1.091 82 H CA 1.387 57.498 56.048 0.105 0.000 1.274 82 H CB -0.861 28.923 29.762 0.037 0.000 1.364 82 H HN 0.374 nan 8.280 nan 0.000 0.490 83 I N 0.449 121.154 120.570 0.225 0.000 2.226 83 I HA -0.229 3.941 4.170 0.001 0.000 0.245 83 I C 2.330 178.566 176.117 0.200 0.000 1.100 83 I CA 1.101 62.498 61.300 0.163 0.000 1.374 83 I CB -0.130 37.953 38.000 0.139 0.000 1.057 83 I HN 0.061 nan 8.210 nan 0.000 0.413 84 K N -0.194 120.380 120.400 0.290 0.000 2.148 84 K HA -0.215 4.106 4.320 0.001 0.000 0.204 84 K C 1.770 178.626 176.600 0.427 0.000 1.050 84 K CA 1.208 57.729 56.287 0.389 0.000 0.942 84 K CB -0.526 32.282 32.500 0.512 0.000 0.724 84 K HN 0.422 nan 8.250 nan 0.000 0.446 85 W N 2.387 123.620 121.300 -0.111 0.000 2.409 85 W HA -0.060 4.601 4.660 0.001 0.000 0.299 85 W C 1.700 178.089 176.519 -0.217 0.000 1.203 85 W CA 1.074 58.038 57.345 -0.634 0.000 1.298 85 W CB -0.135 28.750 29.460 -0.958 0.000 1.127 85 W HN -0.037 nan 8.180 nan 0.000 0.528 86 K N 0.053 120.377 120.400 -0.127 0.000 2.103 86 K HA -0.205 4.115 4.320 0.001 0.000 0.207 86 K C 1.913 178.476 176.600 -0.062 0.000 1.048 86 K CA 1.961 58.108 56.287 -0.233 0.000 0.930 86 K CB -0.248 32.158 32.500 -0.157 0.000 0.716 86 K HN 0.223 nan 8.250 nan 0.000 0.444 87 E N -0.411 119.837 120.200 0.079 0.000 2.047 87 E HA -0.207 4.144 4.350 0.001 0.000 0.191 87 E C 1.703 178.422 176.600 0.197 0.000 0.987 87 E CA 1.057 57.528 56.400 0.117 0.000 0.799 87 E CB -0.143 29.662 29.700 0.174 0.000 0.752 87 E HN 0.373 nan 8.360 nan 0.000 0.449 88 W N 1.672 123.055 121.300 0.139 0.000 2.317 88 W HA -0.232 4.429 4.660 0.001 0.000 0.318 88 W C 1.863 178.497 176.519 0.192 0.000 1.227 88 W CA 1.679 59.192 57.345 0.280 0.000 1.269 88 W CB -0.201 29.485 29.460 0.377 0.000 1.155 88 W HN -0.034 nan 8.180 nan 0.000 0.484 89 I N 0.258 121.063 120.570 0.391 0.000 2.151 89 I HA -0.356 3.815 4.170 0.001 0.000 0.243 89 I C 2.480 178.561 176.117 -0.060 0.000 1.080 89 I CA 2.064 63.451 61.300 0.145 0.000 1.339 89 I CB -0.867 37.048 38.000 -0.142 0.000 1.039 89 I HN 0.142 nan 8.210 nan 0.000 0.409 90 E N 0.947 121.101 120.200 -0.077 0.000 2.077 90 E HA -0.278 4.073 4.350 0.001 0.000 0.193 90 E C 2.382 178.889 176.600 -0.155 0.000 0.989 90 E CA 1.234 57.574 56.400 -0.101 0.000 0.800 90 E CB 0.026 29.677 29.700 -0.080 0.000 0.746 90 E HN 0.316 nan 8.360 nan 0.000 0.452 91 R N -0.647 119.732 120.500 -0.202 0.000 2.062 91 R HA -0.105 4.235 4.340 0.001 0.000 0.229 91 R C 2.133 178.058 176.300 -0.625 0.000 1.128 91 R CA 1.508 57.388 56.100 -0.367 0.000 0.960 91 R CB -0.068 30.006 30.300 -0.376 0.000 0.855 91 R HN 0.331 nan 8.270 nan 0.000 0.432 92 H N -0.989 117.756 119.070 -0.543 0.000 2.520 92 H HA 0.099 4.655 4.556 0.001 0.000 0.279 92 H C 1.712 176.816 175.328 -0.373 0.000 0.990 92 H CA 1.023 56.712 56.048 -0.600 0.000 1.288 92 H CB 0.569 29.579 29.762 -1.254 0.000 1.446 92 H HN 0.249 nan 8.280 nan 0.000 0.538 93 I N -0.750 119.700 120.570 -0.201 0.000 4.035 93 I HA 0.117 4.287 4.170 0.001 0.000 0.321 93 I C 1.370 177.442 176.117 -0.074 0.000 1.289 93 I CA 0.566 61.826 61.300 -0.068 0.000 1.236 93 I CB 0.881 38.900 38.000 0.032 0.000 1.076 93 I HN 0.270 nan 8.210 nan 0.000 0.418 94 G N 1.622 110.355 108.800 -0.110 0.000 2.132 94 G HA2 -0.194 3.767 3.960 0.001 0.000 0.234 94 G HA3 -0.194 3.767 3.960 0.001 0.000 0.234 94 G C -0.026 174.839 174.900 -0.058 0.000 0.989 94 G CA -0.010 45.039 45.100 -0.085 0.000 0.676 94 G HN 0.157 nan 8.290 nan 0.000 0.522 95 V N 0.315 120.195 119.914 -0.057 0.000 2.588 95 V HA 0.599 4.719 4.120 0.001 0.000 0.304 95 V C 0.540 176.590 176.094 -0.072 0.000 1.042 95 V CA -1.020 61.255 62.300 -0.042 0.000 0.877 95 V CB 1.850 33.663 31.823 -0.017 0.000 0.996 95 V HN 0.421 nan 8.190 nan 0.000 0.425 96 R N 4.397 124.853 120.500 -0.072 0.000 2.308 96 R HA 0.477 4.818 4.340 0.001 0.000 0.305 96 R C -0.810 175.395 176.300 -0.157 0.000 1.053 96 R CA -0.643 55.393 56.100 -0.106 0.000 0.957 96 R CB 0.702 30.954 30.300 -0.080 0.000 1.022 96 R HN 0.517 nan 8.270 nan 0.000 0.461 97 I N 7.997 128.419 120.570 -0.246 0.000 2.337 97 I HA 0.179 4.350 4.170 0.001 0.000 0.291 97 I C -1.468 174.363 176.117 -0.477 0.000 1.046 97 I CA -2.630 58.411 61.300 -0.431 0.000 1.324 97 I CB 1.208 38.878 38.000 -0.550 0.000 1.409 97 I HN 0.627 nan 8.210 nan 0.000 0.494 98 P HA 0.114 nan 4.420 nan 0.000 0.267 98 P C -0.237 176.886 177.300 -0.295 0.000 1.289 98 P CA 0.221 63.090 63.100 -0.384 0.000 0.866 98 P CB 0.186 31.620 31.700 -0.444 0.000 1.309 99 F N -0.044 119.754 119.950 -0.253 0.000 2.557 99 F HA 0.843 5.371 4.527 0.001 0.000 0.336 99 F C -2.722 172.855 175.800 -0.372 0.000 1.058 99 F CA -3.746 54.139 58.000 -0.192 0.000 0.988 99 F CB -0.537 38.362 39.000 -0.167 0.000 1.275 99 F HN -0.355 nan 8.300 nan 0.000 0.488 100 P HA 0.348 nan 4.420 nan 0.000 0.278 100 P C -0.862 176.347 177.300 -0.152 0.000 1.238 100 P CA -0.001 62.711 63.100 -0.646 0.000 0.794 100 P CB 1.643 33.043 31.700 -0.499 0.000 0.955 101 I N 2.826 123.280 120.570 -0.193 0.000 2.406 101 I HA 0.352 4.522 4.170 0.001 0.000 0.290 101 I C 0.694 176.773 176.117 -0.062 0.000 0.999 101 I CA -1.075 60.136 61.300 -0.148 0.000 1.124 101 I CB 1.409 39.145 38.000 -0.439 0.000 1.289 101 I HN 0.149 nan 8.210 nan 0.000 0.441 102 I N 5.029 125.588 120.570 -0.018 0.000 2.575 102 I HA 0.295 4.465 4.170 0.001 0.000 0.285 102 I C 0.642 176.900 176.117 0.235 0.000 1.085 102 I CA 0.016 61.352 61.300 0.060 0.000 1.403 102 I CB 1.050 39.060 38.000 0.017 0.000 1.409 102 I HN 0.632 nan 8.210 nan 0.000 0.557 103 A N 4.175 127.094 122.820 0.165 0.000 2.271 103 A HA 0.407 4.728 4.320 0.001 0.000 0.317 103 A C -0.414 177.181 177.584 0.018 0.000 1.245 103 A CA -0.321 51.764 52.037 0.081 0.000 0.857 103 A CB 0.495 19.408 19.000 -0.145 0.000 1.175 103 A HN 0.727 nan 8.150 nan 0.000 0.512 104 D N 3.080 123.494 120.400 0.023 0.000 2.963 104 D HA 0.280 4.920 4.640 0.001 0.000 0.361 104 D C -2.491 173.809 176.300 0.000 0.000 1.317 104 D CA -1.564 52.443 54.000 0.011 0.000 0.832 104 D CB 0.721 41.538 40.800 0.028 0.000 1.135 104 D HN 0.304 nan 8.370 nan 0.000 0.476 105 P HA 0.057 nan 4.420 nan 0.000 0.269 105 P C 0.210 177.508 177.300 -0.005 0.000 1.209 105 P CA 0.305 63.398 63.100 -0.010 0.000 0.776 105 P CB 1.241 32.932 31.700 -0.014 0.000 0.876 106 Q N 1.233 121.030 119.800 -0.006 0.000 3.367 106 Q HA -0.185 4.155 4.340 0.001 0.000 0.180 106 Q C 1.195 177.193 176.000 -0.003 0.000 1.072 106 Q CA 2.033 57.832 55.803 -0.005 0.000 1.061 106 Q CB -2.652 26.084 28.738 -0.003 0.000 0.903 106 Q HN 0.970 nan 8.270 nan 0.000 1.058 107 G N -0.464 108.338 108.800 0.003 0.000 2.160 107 G HA2 -0.366 3.595 3.960 0.001 0.000 0.251 107 G HA3 -0.366 3.595 3.960 0.001 0.000 0.251 107 G C 0.736 175.643 174.900 0.012 0.000 1.008 107 G CA 1.535 46.641 45.100 0.011 0.000 0.724 107 G HN 0.406 nan 8.290 nan 0.000 0.514 108 T N -0.134 114.424 114.554 0.007 0.000 2.708 108 T HA -0.090 4.261 4.350 0.001 0.000 0.266 108 T C 2.616 177.318 174.700 0.004 0.000 1.037 108 T CA 1.818 63.919 62.100 0.003 0.000 1.146 108 T CB -0.109 68.759 68.868 -0.000 0.000 0.865 108 T HN 0.334 nan 8.240 nan 0.000 0.435 109 V N 1.677 121.597 119.914 0.011 0.000 2.358 109 V HA -0.094 4.027 4.120 0.001 0.000 0.246 109 V C 2.894 179.004 176.094 0.027 0.000 1.047 109 V CA 1.499 63.806 62.300 0.012 0.000 1.035 109 V CB -1.242 30.597 31.823 0.027 0.000 0.658 109 V HN 0.504 nan 8.190 nan 0.000 0.452 110 A N 0.069 122.918 122.820 0.048 0.000 1.908 110 A HA -0.254 4.067 4.320 0.001 0.000 0.218 110 A C 2.390 180.025 177.584 0.085 0.000 1.181 110 A CA 2.014 54.102 52.037 0.085 0.000 0.627 110 A CB -0.511 18.540 19.000 0.085 0.000 0.818 110 A HN 0.496 nan 8.150 nan 0.000 0.445 111 R N -0.827 119.702 120.500 0.047 0.000 2.092 111 R HA -0.037 4.304 4.340 0.001 0.000 0.231 111 R C 2.364 178.680 176.300 0.026 0.000 1.119 111 R CA 1.241 57.363 56.100 0.036 0.000 0.970 111 R CB -0.205 30.103 30.300 0.014 0.000 0.864 111 R HN 0.459 nan 8.270 nan 0.000 0.440 112 R N 0.318 120.818 120.500 -0.001 0.000 2.148 112 R HA -0.053 4.288 4.340 0.001 0.000 0.227 112 R C 1.781 178.059 176.300 -0.037 0.000 1.103 112 R CA 0.917 56.994 56.100 -0.038 0.000 0.983 112 R CB -0.088 30.160 30.300 -0.086 0.000 0.874 112 R HN 0.285 nan 8.270 nan 0.000 0.451 113 L N -0.320 120.910 121.223 0.011 0.000 2.607 113 L HA 0.221 4.561 4.340 0.001 0.000 0.228 113 L C 0.817 177.898 176.870 0.351 0.000 1.123 113 L CA 0.228 55.126 54.840 0.096 0.000 0.890 113 L CB 0.192 42.254 42.059 0.004 0.000 1.103 113 L HN 0.339 nan 8.230 nan 0.000 0.468 114 G N 0.888 109.823 108.800 0.226 0.000 2.198 114 G HA2 -0.272 3.689 3.960 0.001 0.000 0.257 114 G HA3 -0.272 3.689 3.960 0.001 0.000 0.257 114 G C 0.526 175.639 174.900 0.354 0.000 1.042 114 G CA 0.108 45.337 45.100 0.215 0.000 0.791 114 G HN 0.345 nan 8.290 nan 0.000 0.502 115 L N -0.948 120.481 121.223 0.343 0.000 2.607 115 L HA 0.367 4.708 4.340 0.001 0.000 0.228 115 L C 1.187 178.245 176.870 0.313 0.000 1.123 115 L CA 0.082 55.147 54.840 0.375 0.000 0.890 115 L CB 0.197 42.450 42.059 0.324 0.000 1.103 115 L HN 0.236 nan 8.230 nan 0.000 0.468 116 L N 0.046 121.428 121.223 0.265 0.000 2.255 116 L HA 0.312 4.653 4.340 0.001 0.000 0.289 116 L C -0.231 176.787 176.870 0.245 0.000 1.046 116 L CA -0.355 54.606 54.840 0.202 0.000 0.816 116 L CB 0.581 42.696 42.059 0.093 0.000 1.197 116 L HN 0.067 nan 8.230 nan 0.000 0.427 117 H N 1.040 120.118 119.070 0.014 0.000 2.915 117 H HA 0.705 5.262 4.556 0.001 0.000 0.298 117 H C 0.173 175.497 175.328 -0.007 0.000 1.516 117 H CA -0.314 55.724 56.048 -0.017 0.000 1.480 117 H CB 1.056 30.805 29.762 -0.022 0.000 1.847 117 H HN 0.621 nan 8.280 nan 0.000 0.806 118 A N -0.482 122.391 122.820 0.088 0.000 2.296 118 A HA 0.321 4.642 4.320 0.001 0.000 0.276 118 A C 0.857 178.484 177.584 0.073 0.000 1.356 118 A CA 0.739 52.802 52.037 0.043 0.000 0.825 118 A CB -0.154 18.857 19.000 0.018 0.000 1.308 118 A HN 0.895 nan 8.150 nan 0.000 0.515 119 E N -2.735 117.497 120.200 0.054 0.000 4.256 119 E HA -0.180 4.171 4.350 0.001 0.000 0.163 119 E C 0.102 176.740 176.600 0.064 0.000 1.088 119 E CA 1.317 57.757 56.400 0.066 0.000 2.592 119 E CB -1.457 28.297 29.700 0.091 0.000 1.651 119 E HN 0.980 nan 8.360 nan 0.000 0.548 120 S N -1.457 114.284 115.700 0.067 0.000 2.603 120 S HA 0.659 5.130 4.470 0.001 0.000 0.274 120 S C -0.081 174.526 174.600 0.012 0.000 1.168 120 S CA 0.355 58.579 58.200 0.041 0.000 0.963 120 S CB 1.791 65.036 63.200 0.075 0.000 1.078 120 S HN 0.481 nan 8.310 nan 0.000 0.477 121 A N 3.294 126.099 122.820 -0.025 0.000 2.123 121 A HA 0.163 4.484 4.320 0.001 0.000 0.214 121 A C 1.869 179.405 177.584 -0.079 0.000 1.152 121 A CA 1.574 53.589 52.037 -0.036 0.000 0.728 121 A CB -0.513 18.465 19.000 -0.038 0.000 0.814 121 A HN 0.787 nan 8.150 nan 0.000 0.464 122 T N -1.602 112.855 114.554 -0.162 0.000 3.038 122 T HA 0.162 4.513 4.350 0.001 0.000 0.244 122 T C 0.415 174.872 174.700 -0.404 0.000 1.016 122 T CA 0.078 61.986 62.100 -0.321 0.000 1.098 122 T CB -0.134 68.448 68.868 -0.476 0.000 0.954 122 T HN 0.494 nan 8.240 nan 0.000 0.469 123 H N 1.892 120.968 119.070 0.011 0.000 2.573 123 H HA 0.430 4.987 4.556 0.001 0.000 0.351 123 H C 0.374 175.718 175.328 0.027 0.000 1.163 123 H CA -0.327 55.722 56.048 0.001 0.000 1.205 123 H CB 1.346 31.104 29.762 -0.006 0.000 1.605 123 H HN 0.341 nan 8.280 nan 0.000 0.525 124 T N -1.307 113.333 114.554 0.144 0.000 2.813 124 T HA 0.258 4.609 4.350 0.001 0.000 0.297 124 T C 0.999 175.777 174.700 0.130 0.000 1.036 124 T CA -0.634 61.543 62.100 0.128 0.000 1.044 124 T CB 0.995 69.933 68.868 0.117 0.000 0.993 124 T HN 0.223 nan 8.240 nan 0.000 0.535 125 V N 0.642 120.618 119.914 0.104 0.000 3.751 125 V HA 0.281 4.402 4.120 0.001 0.000 0.279 125 V C 0.934 177.121 176.094 0.155 0.000 1.010 125 V CA -0.652 61.691 62.300 0.071 0.000 1.015 125 V CB 0.680 32.393 31.823 -0.183 0.000 1.240 125 V HN 0.886 nan 8.190 nan 0.000 0.438 126 R N 1.085 121.697 120.500 0.187 0.000 2.755 126 R HA 0.403 4.744 4.340 0.001 0.000 0.268 126 R C 0.080 176.502 176.300 0.203 0.000 1.295 126 R CA -0.012 56.230 56.100 0.237 0.000 1.379 126 R CB 0.468 30.916 30.300 0.246 0.000 1.170 126 R HN 0.803 nan 8.270 nan 0.000 0.584 127 G N 0.374 109.286 108.800 0.186 0.000 2.462 127 G HA2 0.460 4.421 3.960 0.001 0.000 0.319 127 G HA3 0.460 4.421 3.960 0.001 0.000 0.319 127 G C -1.019 173.892 174.900 0.020 0.000 1.171 127 G CA -0.392 44.710 45.100 0.003 0.000 0.920 127 G HN 0.269 nan 8.290 nan 0.000 0.499 128 V N 0.249 120.035 119.914 -0.213 0.000 2.623 128 V HA 0.769 4.890 4.120 0.001 0.000 0.304 128 V C -1.716 174.207 176.094 -0.285 0.000 1.054 128 V CA -1.103 61.152 62.300 -0.076 0.000 0.882 128 V CB 1.162 32.981 31.823 -0.006 0.000 1.002 128 V HN 0.496 nan 8.190 nan 0.000 0.424 129 F N 6.243 126.173 119.950 -0.035 0.000 2.458 129 F HA 0.659 5.187 4.527 0.002 0.000 0.336 129 F C 0.306 176.035 175.800 -0.118 0.000 1.114 129 F CA -0.736 57.237 58.000 -0.045 0.000 0.987 129 F CB 1.942 40.982 39.000 0.067 0.000 1.130 129 F HN 0.352 nan 8.300 nan 0.000 0.458 130 I N 4.142 124.729 120.570 0.028 0.000 2.354 130 I HA 0.499 4.670 4.170 0.001 0.000 0.292 130 I C -0.965 175.076 176.117 -0.126 0.000 0.989 130 I CA -0.802 60.492 61.300 -0.010 0.000 1.188 130 I CB 1.534 39.583 38.000 0.081 0.000 1.342 130 I HN 0.196 nan 8.210 nan 0.000 0.457 131 V N 5.125 124.816 119.914 -0.372 0.000 2.638 131 V HA 0.249 4.370 4.120 0.001 0.000 0.306 131 V C -0.534 175.142 176.094 -0.696 0.000 1.052 131 V CA -0.770 61.153 62.300 -0.627 0.000 0.885 131 V CB 2.172 33.166 31.823 -1.383 0.000 0.999 131 V HN 0.813 nan 8.190 nan 0.000 0.424 132 D N 3.902 123.766 120.400 -0.892 0.000 2.478 132 D HA 0.443 5.083 4.640 0.001 0.000 0.269 132 D C 1.042 176.801 176.300 -0.901 0.000 1.232 132 D CA -0.085 52.909 54.000 -1.676 0.000 1.059 132 D CB 1.363 41.053 40.800 -1.851 0.000 1.104 132 D HN 0.528 nan 8.370 nan 0.000 0.566 133 A N -0.685 121.602 122.820 -0.888 0.000 2.239 133 A HA -0.035 4.286 4.320 0.001 0.000 0.209 133 A C 1.646 179.152 177.584 -0.131 0.000 1.171 133 A CA 0.415 52.304 52.037 -0.246 0.000 0.768 133 A CB -0.581 18.418 19.000 -0.002 0.000 0.790 133 A HN 0.487 nan 8.150 nan 0.000 0.478 134 R N -1.306 119.075 120.500 -0.198 0.000 2.393 134 R HA 0.252 4.593 4.340 0.001 0.000 0.244 134 R C 1.092 177.359 176.300 -0.055 0.000 0.920 134 R CA 0.455 56.502 56.100 -0.089 0.000 1.076 134 R CB 0.157 30.402 30.300 -0.092 0.000 1.119 134 R HN 0.571 nan 8.270 nan 0.000 0.524 135 G N 1.050 109.810 108.800 -0.067 0.000 2.143 135 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 135 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 135 G C 0.050 174.946 174.900 -0.007 0.000 0.991 135 G CA 0.004 45.123 45.100 0.031 0.000 0.689 135 G HN 0.148 nan 8.290 nan 0.000 0.522 136 V N 1.643 121.482 119.914 -0.125 0.000 2.439 136 V HA 0.469 4.590 4.120 0.001 0.000 0.282 136 V C 1.146 177.175 176.094 -0.109 0.000 1.039 136 V CA -0.801 61.448 62.300 -0.085 0.000 0.913 136 V CB 1.613 33.374 31.823 -0.103 0.000 0.983 136 V HN 0.314 nan 8.190 nan 0.000 0.460 137 I N 6.244 126.821 120.570 0.011 0.000 2.587 137 I HA 0.171 4.341 4.170 0.001 0.000 0.284 137 I C 1.221 177.342 176.117 0.007 0.000 1.134 137 I CA -0.016 61.320 61.300 0.060 0.000 1.410 137 I CB 0.462 38.585 38.000 0.204 0.000 1.392 137 I HN 0.631 nan 8.210 nan 0.000 0.545 138 R N 3.438 123.927 120.500 -0.018 0.000 2.250 138 R HA 0.312 4.653 4.340 0.001 0.000 0.194 138 R C 0.219 176.536 176.300 0.028 0.000 0.927 138 R CA 0.424 56.526 56.100 0.002 0.000 1.052 138 R CB 0.429 30.745 30.300 0.027 0.000 1.055 138 R HN 0.582 nan 8.270 nan 0.000 0.537 142 Y N 1.900 122.263 120.300 0.106 0.000 2.575 142 Y HA 0.537 5.088 4.550 0.001 0.000 0.326 142 Y C -0.367 175.636 175.900 0.172 0.000 0.979 142 Y CA -0.536 57.612 58.100 0.080 0.000 1.286 142 Y CB 1.003 39.454 38.460 -0.015 0.000 1.093 142 Y HN 0.296 nan 8.280 nan 0.000 0.501 143 Y N 4.850 125.206 120.300 0.093 0.000 2.392 143 Y HA 0.426 4.977 4.550 0.001 0.000 0.323 143 Y C -1.926 174.017 175.900 0.072 0.000 1.291 143 Y CA -2.505 55.642 58.100 0.078 0.000 1.345 143 Y CB 0.780 39.284 38.460 0.072 0.000 1.320 143 Y HN 0.322 nan 8.280 nan 0.000 0.518 147 L N 1.662 122.976 121.223 0.152 0.000 2.439 147 L HA 0.725 5.066 4.340 0.001 0.000 0.270 147 L C -0.089 176.926 176.870 0.242 0.000 0.972 147 L CA -0.284 54.665 54.840 0.182 0.000 0.836 147 L CB 1.693 43.868 42.059 0.193 0.000 1.255 147 L HN 0.196 nan 8.230 nan 0.000 0.404 148 G N 3.981 112.882 108.800 0.167 0.000 2.503 148 G HA2 0.386 4.347 3.960 0.001 0.000 0.257 148 G HA3 0.386 4.347 3.960 0.001 0.000 0.257 148 G C -0.141 174.780 174.900 0.036 0.000 1.214 148 G CA -0.432 44.726 45.100 0.097 0.000 0.839 148 G HN 0.697 nan 8.290 nan 0.000 0.559 149 R N -0.687 119.693 120.500 -0.201 0.000 2.583 149 R HA 0.381 4.722 4.340 0.001 0.000 0.268 149 R C -0.564 175.571 176.300 -0.277 0.000 1.101 149 R CA -0.761 55.019 56.100 -0.534 0.000 1.180 149 R CB 0.797 30.672 30.300 -0.708 0.000 1.128 149 R HN 0.334 nan 8.270 nan 0.000 0.568 150 L N 1.966 123.045 121.223 -0.240 0.000 2.283 150 L HA 0.162 4.502 4.340 0.001 0.000 0.281 150 L C 0.462 177.168 176.870 -0.274 0.000 1.033 150 L CA 0.084 54.822 54.840 -0.170 0.000 0.848 150 L CB 1.522 43.551 42.059 -0.049 0.000 1.226 150 L HN 0.507 nan 8.230 nan 0.000 0.429 151 V N 3.302 122.980 119.914 -0.393 0.000 2.490 151 V HA -0.189 3.932 4.120 0.001 0.000 0.250 151 V C 1.578 177.467 176.094 -0.341 0.000 1.061 151 V CA 1.756 63.737 62.300 -0.532 0.000 1.064 151 V CB -0.608 30.707 31.823 -0.847 0.000 0.670 151 V HN 0.764 nan 8.190 nan 0.000 0.461 152 D N -0.059 120.183 120.400 -0.263 0.000 2.263 152 D HA -0.185 4.456 4.640 0.001 0.000 0.208 152 D C 2.154 178.329 176.300 -0.208 0.000 0.971 152 D CA 1.298 55.150 54.000 -0.246 0.000 0.867 152 D CB 0.011 40.743 40.800 -0.114 0.000 0.929 152 D HN 0.522 nan 8.370 nan 0.000 0.492 153 E N 0.825 120.942 120.200 -0.138 0.000 2.216 153 E HA -0.044 4.307 4.350 0.001 0.000 0.192 153 E C 2.031 178.580 176.600 -0.084 0.000 0.988 153 E CA 0.371 56.730 56.400 -0.069 0.000 0.834 153 E CB -0.261 29.427 29.700 -0.020 0.000 0.772 153 E HN 0.283 nan 8.360 nan 0.000 0.479 154 I N 0.039 120.544 120.570 -0.108 0.000 2.315 154 I HA -0.214 3.957 4.170 0.001 0.000 0.248 154 I C 2.165 178.224 176.117 -0.096 0.000 1.117 154 I CA 0.685 61.969 61.300 -0.027 0.000 1.404 154 I CB -0.159 37.884 38.000 0.071 0.000 1.071 154 I HN 0.132 nan 8.210 nan 0.000 0.419 155 L N 0.197 121.196 121.223 -0.373 0.000 2.046 155 L HA -0.202 4.139 4.340 0.001 0.000 0.208 155 L C 2.771 179.318 176.870 -0.538 0.000 1.077 155 L CA 1.292 55.644 54.840 -0.814 0.000 0.747 155 L CB -0.522 40.533 42.059 -1.673 0.000 0.896 155 L HN 0.195 nan 8.230 nan 0.000 0.432 156 R N 0.506 120.840 120.500 -0.277 0.000 2.081 156 R HA -0.165 4.176 4.340 0.001 0.000 0.235 156 R C 2.305 178.637 176.300 0.054 0.000 1.131 156 R CA 1.442 57.589 56.100 0.077 0.000 0.960 156 R CB -0.222 30.165 30.300 0.145 0.000 0.856 156 R HN 0.288 nan 8.270 nan 0.000 0.436 157 I N 0.416 120.986 120.570 -0.001 0.000 2.142 157 I HA -0.293 3.878 4.170 0.001 0.000 0.240 157 I C 2.498 178.606 176.117 -0.015 0.000 1.078 157 I CA 1.524 62.835 61.300 0.018 0.000 1.343 157 I CB -0.338 37.677 38.000 0.026 0.000 1.046 157 I HN 0.169 nan 8.210 nan 0.000 0.405 158 V N -0.566 119.313 119.914 -0.059 0.000 2.295 158 V HA -0.267 3.854 4.120 0.001 0.000 0.246 158 V C 2.493 178.423 176.094 -0.274 0.000 1.049 158 V CA 1.700 63.886 62.300 -0.189 0.000 1.024 158 V CB -0.724 30.985 31.823 -0.191 0.000 0.648 158 V HN 0.330 nan 8.190 nan 0.000 0.447 159 K N 0.679 120.996 120.400 -0.138 0.000 2.044 159 K HA -0.168 4.152 4.320 0.001 0.000 0.210 159 K C 2.321 178.879 176.600 -0.070 0.000 1.049 159 K CA 1.997 58.252 56.287 -0.053 0.000 0.927 159 K CB -0.753 31.875 32.500 0.213 0.000 0.713 159 K HN 0.670 nan 8.250 nan 0.000 0.443 160 A N 1.070 123.873 122.820 -0.028 0.000 1.930 160 A HA -0.107 4.214 4.320 0.001 0.000 0.217 160 A C 2.281 179.766 177.584 -0.164 0.000 1.175 160 A CA 1.074 53.024 52.037 -0.145 0.000 0.627 160 A CB -0.439 18.521 19.000 -0.066 0.000 0.815 160 A HN 0.262 nan 8.150 nan 0.000 0.443 161 L N -0.882 120.286 121.223 -0.093 0.000 2.056 161 L HA -0.167 4.174 4.340 0.001 0.000 0.207 161 L C 2.578 179.444 176.870 -0.006 0.000 1.078 161 L CA 1.539 56.379 54.840 0.001 0.000 0.749 161 L CB -0.382 41.779 42.059 0.171 0.000 0.901 161 L HN 0.349 nan 8.230 nan 0.000 0.433 162 K N -0.013 120.265 120.400 -0.202 0.000 2.097 162 K HA -0.137 4.184 4.320 0.001 0.000 0.206 162 K C 2.112 178.663 176.600 -0.082 0.000 1.049 162 K CA 1.070 57.251 56.287 -0.177 0.000 0.933 162 K CB -0.089 32.171 32.500 -0.400 0.000 0.717 162 K HN 0.248 nan 8.250 nan 0.000 0.442 163 L N -0.158 120.988 121.223 -0.128 0.000 2.056 163 L HA -0.117 4.224 4.340 0.001 0.000 0.207 163 L C 2.428 179.223 176.870 -0.125 0.000 1.078 163 L CA 1.367 56.131 54.840 -0.126 0.000 0.749 163 L CB -0.570 41.360 42.059 -0.215 0.000 0.901 163 L HN 0.356 nan 8.230 nan 0.000 0.433 164 G N -1.002 107.712 108.800 -0.143 0.000 2.421 164 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 164 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 164 G C 1.086 175.967 174.900 -0.032 0.000 1.143 164 G CA 0.418 45.448 45.100 -0.116 0.000 0.784 164 G HN 0.274 nan 8.290 nan 0.000 0.541 165 D N 1.028 121.439 120.400 0.019 0.000 2.097 165 D HA -0.111 4.530 4.640 0.001 0.000 0.197 165 D C 2.992 179.320 176.300 0.046 0.000 0.984 165 D CA 1.637 55.676 54.000 0.065 0.000 0.826 165 D CB -0.321 40.573 40.800 0.157 0.000 0.973 165 D HN 0.443 nan 8.370 nan 0.000 0.460 166 S N -0.261 115.460 115.700 0.035 0.000 2.406 166 S HA -0.063 4.408 4.470 0.001 0.000 0.228 166 S C 1.623 176.236 174.600 0.020 0.000 1.020 166 S CA 0.445 58.664 58.200 0.031 0.000 0.965 166 S CB -0.059 63.157 63.200 0.025 0.000 0.798 166 S HN 0.049 nan 8.310 nan 0.000 0.488 167 L N 1.150 122.375 121.223 0.004 0.000 2.607 167 L HA 0.410 4.751 4.340 0.001 0.000 0.228 167 L C 0.393 177.268 176.870 0.008 0.000 1.123 167 L CA 0.375 55.220 54.840 0.007 0.000 0.890 167 L CB -1.015 41.039 42.059 -0.009 0.000 1.103 167 L HN 0.317 nan 8.230 nan 0.000 0.468 168 K N 0.701 121.103 120.400 0.004 0.000 3.244 168 K HA -0.197 4.124 4.320 0.001 0.000 0.270 168 K C -0.182 176.408 176.600 -0.017 0.000 1.016 168 K CA 0.342 56.631 56.287 0.003 0.000 0.754 168 K CB -1.227 31.285 32.500 0.020 0.000 1.326 168 K HN 0.190 nan 8.250 nan 0.000 0.465 169 R N -0.535 119.940 120.500 -0.042 0.000 2.867 169 R HA 0.697 5.038 4.340 0.001 0.000 0.268 169 R C -0.387 175.858 176.300 -0.091 0.000 1.014 169 R CA -0.474 55.587 56.100 -0.065 0.000 0.946 169 R CB 1.937 32.192 30.300 -0.076 0.000 1.208 169 R HN 0.267 nan 8.270 nan 0.000 0.477 170 A N 0.972 123.735 122.820 -0.095 0.000 2.294 170 A HA 0.652 4.972 4.320 0.001 0.000 0.330 170 A C -0.508 176.977 177.584 -0.165 0.000 1.133 170 A CA -0.564 51.409 52.037 -0.108 0.000 0.836 170 A CB 1.110 20.058 19.000 -0.087 0.000 1.190 170 A HN 0.304 nan 8.150 nan 0.000 0.492 171 V N 3.324 123.128 119.914 -0.184 0.000 2.398 171 V HA 0.425 4.546 4.120 0.001 0.000 0.286 171 V C -1.829 174.196 176.094 -0.115 0.000 1.026 171 V CA -1.135 61.007 62.300 -0.263 0.000 0.868 171 V CB 1.284 32.907 31.823 -0.333 0.000 0.982 171 V HN 0.939 nan 8.190 nan 0.000 0.443 172 P HA 0.320 nan 4.420 nan 0.000 0.274 172 P C -0.326 177.018 177.300 0.074 0.000 1.256 172 P CA -0.292 62.816 63.100 0.014 0.000 0.795 172 P CB 0.910 32.633 31.700 0.038 0.000 1.038 173 A N 1.365 124.210 122.820 0.042 0.000 2.587 173 A HA 0.003 4.324 4.320 0.001 0.000 0.233 173 A C 0.821 178.456 177.584 0.086 0.000 1.049 173 A CA 0.740 52.807 52.037 0.051 0.000 0.754 173 A CB -0.966 18.050 19.000 0.027 0.000 0.977 173 A HN 0.749 nan 8.150 nan 0.000 0.509 174 D N -0.952 119.501 120.400 0.089 0.000 3.059 174 D HA -0.190 4.451 4.640 0.001 0.000 0.220 174 D C -0.156 176.200 176.300 0.092 0.000 1.169 174 D CA 1.593 55.635 54.000 0.070 0.000 0.902 174 D CB -1.845 38.969 40.800 0.024 0.000 1.116 174 D HN 0.793 nan 8.370 nan 0.000 0.417 175 W N 2.872 124.155 121.300 -0.028 0.000 2.209 175 W HA 0.140 4.801 4.660 0.001 0.000 0.344 175 W C -1.412 175.094 176.519 -0.023 0.000 1.285 175 W CA -0.671 56.656 57.345 -0.031 0.000 1.267 175 W CB 0.476 29.920 29.460 -0.026 0.000 1.167 175 W HN -0.119 nan 8.180 nan 0.000 0.574 176 P HA 0.011 nan 4.420 nan 0.000 0.255 176 P C -0.453 176.480 177.300 -0.611 0.000 1.357 176 P CA 0.646 62.821 63.100 -1.541 0.000 0.839 176 P CB 0.235 30.904 31.700 -1.717 0.000 1.356 177 N N 0.607 119.115 118.700 -0.319 0.000 2.535 177 N HA 0.050 4.790 4.740 0.001 0.000 0.294 177 N C 0.062 175.509 175.510 -0.104 0.000 1.408 177 N CA -0.192 52.745 53.050 -0.187 0.000 0.927 177 N CB -0.232 38.169 38.487 -0.143 0.000 1.276 177 N HN 0.229 nan 8.380 nan 0.000 0.505 178 N N 1.037 119.690 118.700 -0.078 0.000 2.492 178 N HA -0.019 4.722 4.740 0.001 0.000 0.260 178 N C 0.431 175.900 175.510 -0.067 0.000 1.215 178 N CA 0.426 53.454 53.050 -0.036 0.000 0.923 178 N CB 1.113 39.604 38.487 0.007 0.000 1.092 178 N HN 0.175 nan 8.380 nan 0.000 0.448 179 E N 2.620 122.790 120.200 -0.049 0.000 2.427 179 E HA 0.015 4.366 4.350 0.001 0.000 0.196 179 E C 1.154 177.710 176.600 -0.074 0.000 1.028 179 E CA 0.596 56.963 56.400 -0.054 0.000 0.864 179 E CB 0.377 30.057 29.700 -0.033 0.000 0.813 179 E HN 0.655 nan 8.360 nan 0.000 0.514 180 I N 0.385 120.898 120.570 -0.095 0.000 2.729 180 I HA 0.008 4.178 4.170 0.001 0.000 0.256 180 I C 1.921 177.858 176.117 -0.298 0.000 1.115 180 I CA 0.697 61.907 61.300 -0.150 0.000 1.446 180 I CB 0.247 38.180 38.000 -0.111 0.000 1.176 180 I HN 0.090 nan 8.210 nan 0.000 0.446 181 I N -2.141 118.185 120.570 -0.407 0.000 3.966 181 I HA 0.549 4.720 4.170 0.001 0.000 0.324 181 I C 1.031 176.882 176.117 -0.443 0.000 1.517 181 I CA -0.051 60.760 61.300 -0.816 0.000 1.117 181 I CB 0.209 37.229 38.000 -1.633 0.000 1.190 181 I HN 0.257 nan 8.210 nan 0.000 0.466 182 G N 3.829 112.501 108.800 -0.214 0.000 2.574 182 G HA2 -0.370 3.591 3.960 0.001 0.000 0.301 182 G HA3 -0.370 3.591 3.960 0.001 0.000 0.301 182 G C 0.592 175.427 174.900 -0.108 0.000 1.166 182 G CA 0.791 45.813 45.100 -0.130 0.000 0.971 182 G HN 0.767 nan 8.290 nan 0.000 0.542 183 E N 1.760 121.924 120.200 -0.059 0.000 2.499 183 E HA 0.425 4.776 4.350 0.001 0.000 0.199 183 E C 1.105 177.961 176.600 0.426 0.000 1.016 183 E CA 0.319 56.689 56.400 -0.051 0.000 0.933 183 E CB 0.116 29.706 29.700 -0.183 0.000 1.050 183 E HN 0.941 nan 8.360 nan 0.000 0.462 184 G N 1.393 110.367 108.800 0.289 0.000 2.614 184 G HA2 0.362 4.323 3.960 0.001 0.000 0.239 184 G HA3 0.362 4.323 3.960 0.001 0.000 0.239 184 G C -0.434 174.685 174.900 0.364 0.000 1.240 184 G CA -0.275 45.071 45.100 0.409 0.000 0.842 184 G HN 0.170 nan 8.290 nan 0.000 0.584 185 L N 0.167 121.590 121.223 0.332 0.000 2.354 185 L HA 0.503 4.844 4.340 0.001 0.000 0.264 185 L C -0.284 176.680 176.870 0.157 0.000 1.008 185 L CA -0.865 54.035 54.840 0.100 0.000 0.819 185 L CB 2.383 44.429 42.059 -0.021 0.000 1.339 185 L HN 0.341 nan 8.230 nan 0.000 0.420 186 I N 1.564 122.159 120.570 0.042 0.000 2.392 186 I HA 0.285 4.455 4.170 0.001 0.000 0.295 186 I C -0.282 175.815 176.117 -0.035 0.000 0.985 186 I CA -0.780 60.550 61.300 0.050 0.000 1.221 186 I CB 2.058 40.027 38.000 -0.051 0.000 1.366 186 I HN 0.177 nan 8.210 nan 0.000 0.467 187 V N 7.763 127.624 119.914 -0.088 0.000 2.530 187 V HA 0.179 4.300 4.120 0.001 0.000 0.282 187 V C -2.064 173.977 176.094 -0.089 0.000 1.048 187 V CA -1.641 60.551 62.300 -0.180 0.000 0.997 187 V CB 0.476 32.011 31.823 -0.481 0.000 0.987 187 V HN 0.611 nan 8.190 nan 0.000 0.477 188 P HA 0.083 nan 4.420 nan 0.000 0.261 188 P C -2.360 174.959 177.300 0.031 0.000 1.173 188 P CA -0.635 62.458 63.100 -0.011 0.000 0.760 188 P CB -0.342 31.358 31.700 0.000 0.000 0.783 189 P HA 0.169 nan 4.420 nan 0.000 0.269 189 P C -2.521 174.908 177.300 0.215 0.000 1.215 189 P CA -1.383 61.812 63.100 0.159 0.000 0.780 189 P CB -0.654 31.152 31.700 0.177 0.000 0.898 190 P HA 0.064 nan 4.420 nan 0.000 0.269 190 P C 0.780 178.248 177.300 0.280 0.000 1.209 190 P CA 0.297 63.566 63.100 0.282 0.000 0.776 190 P CB 0.002 31.905 31.700 0.338 0.000 0.876 191 T N -2.965 111.681 114.554 0.153 0.000 3.085 191 T HA 0.223 4.574 4.350 0.001 0.000 0.264 191 T C 0.412 175.143 174.700 0.052 0.000 1.019 191 T CA -0.055 62.117 62.100 0.121 0.000 0.910 191 T CB -0.518 68.402 68.868 0.086 0.000 1.059 191 T HN 0.533 nan 8.240 nan 0.000 0.542 192 T N -1.926 112.634 114.554 0.009 0.000 2.883 192 T HA 0.509 4.860 4.350 0.001 0.000 0.296 192 T C 0.470 175.095 174.700 -0.125 0.000 1.117 192 T CA -0.812 61.263 62.100 -0.043 0.000 1.006 192 T CB 2.340 71.196 68.868 -0.020 0.000 1.191 192 T HN -0.044 nan 8.240 nan 0.000 0.508 193 E N 0.183 120.293 120.200 -0.149 0.000 2.106 193 E HA -0.125 4.226 4.350 0.001 0.000 0.192 193 E C 1.030 177.534 176.600 -0.160 0.000 0.984 193 E CA 1.072 57.340 56.400 -0.220 0.000 0.806 193 E CB 0.000 29.600 29.700 -0.167 0.000 0.750 193 E HN 0.613 nan 8.360 nan 0.000 0.458 194 D N 0.577 120.924 120.400 -0.088 0.000 2.117 194 D HA -0.156 4.485 4.640 0.001 0.000 0.198 194 D C 1.879 178.159 176.300 -0.033 0.000 0.982 194 D CA 0.850 54.819 54.000 -0.052 0.000 0.828 194 D CB -0.168 40.615 40.800 -0.029 0.000 0.967 194 D HN 0.110 nan 8.370 nan 0.000 0.464 195 Q N 0.084 119.872 119.800 -0.020 0.000 2.084 195 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 195 Q C 2.016 178.040 176.000 0.041 0.000 0.978 195 Q CA 1.453 57.271 55.803 0.024 0.000 0.844 195 Q CB -0.043 28.721 28.738 0.044 0.000 0.898 195 Q HN 0.205 nan 8.270 nan 0.000 0.426 196 A N 1.133 123.936 122.820 -0.029 0.000 1.883 196 A HA -0.257 4.064 4.320 0.001 0.000 0.217 196 A C 2.074 179.666 177.584 0.014 0.000 1.186 196 A CA 1.805 53.830 52.037 -0.021 0.000 0.624 196 A CB -0.654 18.032 19.000 -0.522 0.000 0.822 196 A HN 0.405 nan 8.150 nan 0.000 0.444 197 R N -0.467 119.998 120.500 -0.059 0.000 2.081 197 R HA -0.056 4.285 4.340 0.001 0.000 0.235 197 R C 2.270 178.586 176.300 0.026 0.000 1.131 197 R CA 1.622 57.710 56.100 -0.019 0.000 0.960 197 R CB -0.458 29.815 30.300 -0.044 0.000 0.856 197 R HN 0.425 nan 8.270 nan 0.000 0.436 198 A N 0.945 123.782 122.820 0.028 0.000 1.873 198 A HA -0.100 4.221 4.320 0.001 0.000 0.215 198 A C 1.465 179.089 177.584 0.067 0.000 1.186 198 A CA 0.808 52.867 52.037 0.037 0.000 0.616 198 A CB -0.480 18.541 19.000 0.034 0.000 0.823 198 A HN 0.344 nan 8.150 nan 0.000 0.442 202 S N 0.960 116.658 115.700 -0.004 0.000 2.453 202 S HA 0.155 4.626 4.470 0.001 0.000 0.231 202 S C 1.960 176.509 174.600 -0.084 0.000 1.005 202 S CA 1.168 59.341 58.200 -0.046 0.000 0.949 202 S CB -0.245 62.917 63.200 -0.064 0.000 0.774 202 S HN 0.984 nan 8.310 nan 0.000 0.510 203 G N 2.021 110.781 108.800 -0.067 0.000 2.212 203 G HA2 -0.406 3.554 3.960 0.001 0.000 0.267 203 G HA3 -0.406 3.554 3.960 0.001 0.000 0.267 203 G C 0.737 175.534 174.900 -0.172 0.000 1.002 203 G CA 0.762 45.809 45.100 -0.088 0.000 0.729 203 G HN 0.842 nan 8.290 nan 0.000 0.517 204 Q N -1.210 118.408 119.800 -0.304 0.000 2.451 204 Q HA 0.233 4.573 4.340 0.001 0.000 0.206 204 Q C 0.403 176.016 176.000 -0.645 0.000 0.947 204 Q CA 0.348 55.831 55.803 -0.535 0.000 0.937 204 Q CB 0.137 28.451 28.738 -0.706 0.000 1.025 204 Q HN 0.646 nan 8.270 nan 0.000 0.511 205 Y N -0.081 120.160 120.300 -0.099 0.000 2.605 205 Y HA 0.509 5.060 4.550 0.001 0.000 0.343 205 Y C 0.074 175.814 175.900 -0.267 0.000 1.036 205 Y CA -1.610 56.391 58.100 -0.166 0.000 1.065 205 Y CB 1.353 39.762 38.460 -0.086 0.000 1.288 205 Y HN -0.194 nan 8.280 nan 0.000 0.481 206 R N 0.761 121.061 120.500 -0.334 0.000 2.707 206 R HA 0.553 4.894 4.340 0.001 0.000 0.270 206 R C -0.565 175.540 176.300 -0.325 0.000 1.083 206 R CA -0.249 55.520 56.100 -0.551 0.000 1.182 206 R CB 1.258 30.730 30.300 -1.380 0.000 1.084 206 R HN 0.630 nan 8.270 nan 0.000 0.528 207 S N 0.391 116.002 115.700 -0.149 0.000 2.552 207 S HA 0.278 4.748 4.470 0.001 0.000 0.272 207 S C -0.528 174.007 174.600 -0.108 0.000 1.150 207 S CA -0.722 57.449 58.200 -0.048 0.000 0.849 207 S CB 1.152 64.337 63.200 -0.025 0.000 1.113 207 S HN 0.380 nan 8.310 nan 0.000 0.458 208 L N 2.128 123.196 121.223 -0.257 0.000 2.717 208 L HA 0.570 4.911 4.340 0.001 0.000 0.239 208 L C 0.287 176.940 176.870 -0.362 0.000 1.086 208 L CA 0.827 55.451 54.840 -0.360 0.000 0.897 208 L CB -0.250 41.412 42.059 -0.662 0.000 1.214 208 L HN 0.801 nan 8.230 nan 0.000 0.508 209 D N -2.436 117.694 120.400 -0.449 0.000 2.764 209 D HA 0.033 4.674 4.640 0.001 0.000 0.293 209 D C 0.466 176.491 176.300 -0.458 0.000 1.287 209 D CA -0.419 53.291 54.000 -0.483 0.000 0.768 209 D CB 0.173 40.467 40.800 -0.844 0.000 1.288 209 D HN -0.002 nan 8.370 nan 0.000 0.426 210 W N 1.084 122.317 121.300 -0.111 0.000 2.392 210 W HA -0.042 4.619 4.660 0.001 0.000 0.279 210 W C 1.121 177.695 176.519 0.093 0.000 1.225 210 W CA 0.710 58.078 57.345 0.039 0.000 1.233 210 W CB -0.779 28.757 29.460 0.126 0.000 1.122 210 W HN 0.520 nan 8.180 nan 0.000 0.561 211 W N -1.469 119.446 121.300 -0.641 0.000 3.278 211 W HA 0.330 4.991 4.660 0.001 0.000 0.308 211 W C -0.304 176.124 176.519 -0.152 0.000 1.253 211 W CA -0.884 56.148 57.345 -0.521 0.000 1.759 211 W CB -1.554 27.232 29.460 -1.123 0.000 1.093 211 W HN -0.159 nan 8.180 nan 0.000 0.648 212 F N 2.371 121.880 119.950 -0.734 0.000 2.564 212 F HA 0.472 5.000 4.527 0.001 0.000 0.368 212 F C -0.858 174.825 175.800 -0.194 0.000 1.127 212 F CA -0.385 57.309 58.000 -0.509 0.000 1.170 212 F CB 0.333 38.736 39.000 -0.993 0.000 1.397 212 F HN -0.332 nan 8.300 nan 0.000 0.493 213 C N 4.861 124.324 119.300 0.272 0.000 2.561 213 C HA 0.651 5.112 4.460 0.001 0.000 0.319 213 C C -0.951 174.203 174.990 0.273 0.000 1.198 213 C CA -0.551 58.580 59.018 0.190 0.000 1.665 213 C CB 1.269 29.014 27.740 0.009 0.000 2.258 213 C HN 0.905 nan 8.230 nan 0.000 0.493 214 W N 2.322 123.629 121.300 0.012 0.000 3.066 214 W HA 0.642 5.303 4.660 0.001 0.000 0.330 214 W C -1.703 174.864 176.519 0.080 0.000 1.253 214 W CA -0.756 56.604 57.345 0.026 0.000 1.187 214 W CB 0.824 30.355 29.460 0.119 0.000 1.434 214 W HN 0.720 nan 8.180 nan 0.000 0.572 215 D N -0.297 120.288 120.400 0.310 0.000 2.895 215 D HA 0.518 5.158 4.640 0.001 0.000 0.320 215 D C -0.720 175.770 176.300 0.317 0.000 1.249 215 D CA -0.400 53.678 54.000 0.130 0.000 0.997 215 D CB 1.134 42.023 40.800 0.148 0.000 1.430 215 D HN 0.305 nan 8.370 nan 0.000 0.558 216 T N -2.503 112.173 114.554 0.204 0.000 3.418 216 T HA 0.446 4.797 4.350 0.001 0.000 0.315 216 T C -2.112 172.682 174.700 0.156 0.000 1.447 216 T CA -0.870 61.370 62.100 0.234 0.000 1.641 216 T CB 1.021 70.027 68.868 0.229 0.000 0.904 216 T HN 0.306 nan 8.240 nan 0.000 0.640 217 P HA 0.343 nan 4.420 nan 0.000 0.252 217 P C 0.577 177.939 177.300 0.103 0.000 1.218 217 P CA -0.119 63.044 63.100 0.105 0.000 0.807 217 P CB 0.161 31.916 31.700 0.092 0.000 1.072 218 A N 1.269 124.178 122.820 0.147 0.000 2.388 218 A HA 0.423 4.744 4.320 0.001 0.000 0.257 218 A C 0.818 178.477 177.584 0.124 0.000 1.095 218 A CA -0.147 51.980 52.037 0.152 0.000 0.791 218 A CB 0.023 19.185 19.000 0.269 0.000 1.029 218 A HN 0.304 nan 8.150 nan 0.000 0.489 219 S N 1.523 117.275 115.700 0.086 0.000 2.584 219 S HA 0.116 4.587 4.470 0.001 0.000 0.270 219 S C 1.159 175.786 174.600 0.046 0.000 1.346 219 S CA 0.331 58.563 58.200 0.054 0.000 1.018 219 S CB 0.590 63.810 63.200 0.034 0.000 0.899 219 S HN 0.859 nan 8.310 nan 0.000 0.542 220 R N 0.787 121.298 120.500 0.019 0.000 2.115 220 R HA -0.114 4.227 4.340 0.001 0.000 0.230 220 R C 0.988 177.271 176.300 -0.028 0.000 1.111 220 R CA 1.804 57.900 56.100 -0.007 0.000 0.976 220 R CB -0.478 29.813 30.300 -0.015 0.000 0.870 220 R HN 0.779 nan 8.270 nan 0.000 0.445 221 D N 0.785 121.173 120.400 -0.019 0.000 2.084 221 D HA -0.152 4.489 4.640 0.001 0.000 0.196 221 D C 1.346 177.620 176.300 -0.043 0.000 0.985 221 D CA 1.227 55.204 54.000 -0.038 0.000 0.826 221 D CB -0.344 40.438 40.800 -0.029 0.000 0.978 221 D HN 0.259 nan 8.370 nan 0.000 0.456 222 D N 0.307 120.708 120.400 0.001 0.000 2.144 222 D HA -0.089 4.552 4.640 0.001 0.000 0.199 222 D C 2.271 178.596 176.300 0.042 0.000 0.984 222 D CA 0.300 54.320 54.000 0.033 0.000 0.834 222 D CB -0.046 40.808 40.800 0.091 0.000 0.955 222 D HN 0.047 nan 8.370 nan 0.000 0.465 223 V N 1.130 121.055 119.914 0.019 0.000 2.358 223 V HA -0.189 3.932 4.120 0.001 0.000 0.246 223 V C 2.261 178.209 176.094 -0.243 0.000 1.047 223 V CA 1.504 63.724 62.300 -0.134 0.000 1.035 223 V CB -0.333 31.418 31.823 -0.121 0.000 0.658 223 V HN 0.191 nan 8.190 nan 0.000 0.452 224 E N -0.288 119.806 120.200 -0.177 0.000 2.106 224 E HA -0.246 4.104 4.350 0.001 0.000 0.192 224 E C 2.243 178.680 176.600 -0.271 0.000 0.984 224 E CA 1.168 57.446 56.400 -0.203 0.000 0.806 224 E CB -0.061 29.554 29.700 -0.142 0.000 0.750 224 E HN 0.687 nan 8.360 nan 0.000 0.458 225 E N 0.776 120.807 120.200 -0.283 0.000 2.072 225 E HA -0.181 4.170 4.350 0.001 0.000 0.191 225 E C 2.007 178.128 176.600 -0.799 0.000 0.985 225 E CA 0.955 57.086 56.400 -0.449 0.000 0.801 225 E CB -0.009 29.497 29.700 -0.323 0.000 0.750 225 E HN 0.191 nan 8.360 nan 0.000 0.452 226 A N 1.373 123.874 122.820 -0.530 0.000 1.897 226 A HA -0.137 4.184 4.320 0.001 0.000 0.215 226 A C 2.206 179.562 177.584 -0.379 0.000 1.181 226 A CA 1.348 53.119 52.037 -0.443 0.000 0.620 226 A CB -0.481 18.507 19.000 -0.020 0.000 0.821 226 A HN 0.207 nan 8.150 nan 0.000 0.443 227 R N -0.367 119.913 120.500 -0.367 0.000 2.120 227 R HA -0.104 4.237 4.340 0.001 0.000 0.234 227 R C 2.371 178.540 176.300 -0.219 0.000 1.123 227 R CA 1.385 57.322 56.100 -0.272 0.000 0.975 227 R CB -0.253 29.886 30.300 -0.270 0.000 0.866 227 R HN 0.561 nan 8.270 nan 0.000 0.446 228 R N -0.267 120.057 120.500 -0.293 0.000 2.092 228 R HA -0.166 4.175 4.340 0.001 0.000 0.231 228 R C 1.645 177.874 176.300 -0.118 0.000 1.119 228 R CA 1.705 57.671 56.100 -0.222 0.000 0.970 228 R CB -0.377 29.763 30.300 -0.267 0.000 0.864 228 R HN 0.396 nan 8.270 nan 0.000 0.440 229 Y N 0.693 120.926 120.300 -0.111 0.000 2.207 229 Y HA -0.219 4.332 4.550 0.001 0.000 0.287 229 Y C 2.285 178.127 175.900 -0.098 0.000 1.156 229 Y CA 0.653 58.683 58.100 -0.117 0.000 1.182 229 Y CB -0.206 38.175 38.460 -0.131 0.000 0.979 229 Y HN 0.039 nan 8.280 nan 0.000 0.521 230 L N -0.089 121.178 121.223 0.075 0.000 2.109 230 L HA -0.150 4.191 4.340 0.001 0.000 0.207 230 L C 2.670 179.532 176.870 -0.013 0.000 1.086 230 L CA 1.058 55.907 54.840 0.014 0.000 0.760 230 L CB -0.506 41.544 42.059 -0.016 0.000 0.910 230 L HN 0.157 nan 8.230 nan 0.000 0.437 231 R N 0.878 121.358 120.500 -0.034 0.000 2.081 231 R HA -0.217 4.124 4.340 0.001 0.000 0.235 231 R C 2.474 178.760 176.300 -0.023 0.000 1.131 231 R CA 1.709 57.786 56.100 -0.038 0.000 0.960 231 R CB -0.168 30.097 30.300 -0.057 0.000 0.856 231 R HN 0.232 nan 8.270 nan 0.000 0.436 232 R N 0.082 120.575 120.500 -0.012 0.000 2.081 232 R HA -0.105 4.235 4.340 0.001 0.000 0.235 232 R C 2.130 178.422 176.300 -0.013 0.000 1.131 232 R CA 1.568 57.663 56.100 -0.008 0.000 0.960 232 R CB -0.343 29.961 30.300 0.006 0.000 0.856 232 R HN 0.312 nan 8.270 nan 0.000 0.436 233 A N 0.725 123.538 122.820 -0.013 0.000 1.908 233 A HA -0.103 4.218 4.320 0.001 0.000 0.218 233 A C 2.323 179.897 177.584 -0.015 0.000 1.181 233 A CA 1.736 53.760 52.037 -0.022 0.000 0.627 233 A CB -0.819 18.167 19.000 -0.022 0.000 0.818 233 A HN 0.544 nan 8.150 nan 0.000 0.445 234 A N -0.854 121.958 122.820 -0.013 0.000 2.168 234 A HA 0.058 4.379 4.320 0.001 0.000 0.215 234 A C 0.997 178.576 177.584 -0.010 0.000 1.152 234 A CA 0.228 52.258 52.037 -0.012 0.000 0.716 234 A CB -0.181 18.810 19.000 -0.016 0.000 0.794 234 A HN 0.563 nan 8.150 nan 0.000 0.465 235 E N 1.058 121.251 120.200 -0.011 0.000 2.259 235 E HA 0.099 4.450 4.350 0.001 0.000 0.281 235 E C -0.335 176.264 176.600 -0.002 0.000 1.037 235 E CA -0.303 56.092 56.400 -0.008 0.000 0.854 235 E CB 0.568 30.262 29.700 -0.011 0.000 1.051 235 E HN 0.244 nan 8.360 nan 0.000 0.409 236 K N 5.340 125.741 120.400 0.002 0.000 2.447 236 K HA 0.073 4.394 4.320 0.001 0.000 0.281 236 K C -1.971 174.635 176.600 0.011 0.000 1.031 236 K CA -1.132 55.161 56.287 0.010 0.000 1.019 236 K CB 0.359 32.866 32.500 0.012 0.000 0.918 236 K HN 0.310 nan 8.250 nan 0.000 0.476 237 P HA 0.012 nan 4.420 nan 0.000 0.271 237 P C -0.275 177.034 177.300 0.014 0.000 1.218 237 P CA -0.079 63.030 63.100 0.015 0.000 0.780 237 P CB 1.307 33.021 31.700 0.024 0.000 0.901 238 A N 3.192 126.015 122.820 0.005 0.000 1.970 238 A HA -0.013 4.308 4.320 0.001 0.000 0.216 238 A C 0.703 178.285 177.584 -0.004 0.000 1.170 238 A CA 1.208 53.245 52.037 0.001 0.000 0.645 238 A CB -0.183 18.815 19.000 -0.005 0.000 0.816 238 A HN 0.473 nan 8.150 nan 0.000 0.447 239 K N -0.320 120.075 120.400 -0.008 0.000 2.422 239 K HA 0.646 4.967 4.320 0.001 0.000 0.251 239 K C -1.367 175.221 176.600 -0.021 0.000 0.933 239 K CA -0.370 55.900 56.287 -0.028 0.000 0.798 239 K CB 1.611 34.086 32.500 -0.041 0.000 1.238 239 K HN 0.165 nan 8.250 nan 0.000 0.428 240 L N 3.012 124.208 121.223 -0.044 0.000 2.325 240 L HA 0.361 4.702 4.340 0.001 0.000 0.279 240 L C 1.575 178.402 176.870 -0.071 0.000 1.054 240 L CA -0.693 54.148 54.840 0.003 0.000 0.804 240 L CB 0.835 42.967 42.059 0.122 0.000 1.200 240 L HN 0.457 nan 8.230 nan 0.000 0.436 241 L N 1.748 122.981 121.223 0.017 0.000 2.201 241 L HA -0.240 4.101 4.340 0.001 0.000 0.212 241 L C 2.171 179.033 176.870 -0.012 0.000 1.105 241 L CA 1.348 56.188 54.840 0.001 0.000 0.775 241 L CB -0.402 41.686 42.059 0.049 0.000 0.913 241 L HN 0.729 nan 8.230 nan 0.000 0.440 242 Y N -0.329 119.995 120.300 0.040 0.000 2.421 242 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 242 Y C 2.030 177.950 175.900 0.033 0.000 1.136 242 Y CA 0.792 58.920 58.100 0.048 0.000 1.255 242 Y CB -0.645 37.853 38.460 0.064 0.000 0.991 242 Y HN 0.177 nan 8.280 nan 0.000 0.552 243 E N 0.991 120.566 120.200 -1.041 0.000 2.072 243 E HA -0.167 4.184 4.350 0.001 0.000 0.191 243 E C 1.682 178.096 176.600 -0.311 0.000 0.985 243 E CA 1.570 57.477 56.400 -0.822 0.000 0.801 243 E CB -0.130 29.154 29.700 -0.694 0.000 0.750 243 E HN 0.786 nan 8.360 nan 0.000 0.452 244 E N 0.787 120.855 120.200 -0.221 0.000 2.478 244 E HA 0.174 4.525 4.350 0.001 0.000 0.194 244 E C 0.536 177.081 176.600 -0.093 0.000 1.045 244 E CA -0.019 56.306 56.400 -0.125 0.000 0.868 244 E CB 0.375 30.011 29.700 -0.106 0.000 0.885 244 E HN 0.090 nan 8.360 nan 0.000 0.505 245 A N 0.000 122.770 122.820 -0.084 0.000 2.254 245 A HA 0.000 4.321 4.320 0.001 0.000 0.244 245 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 245 A CB 0.000 19.014 19.000 0.023 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486