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 3gvh_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARNKIALIGS GMIGGTLAHL AGLKELGDVV LFDIAEGTPQ GKGLDIAESS DATA SEQUENCE PVDGFDAKFT GANDYAAIEG ADVVIVTAGV PXXXXXSRDD LLGINLKVME DATA SEQUENCE QVGAGIKKYA PEAFVICITN PLDAMVWALQ KFSGLPAHKV VGMAGVLDSA DATA SEQUENCE RFRYFLSEEF NVSVEDVTVF VLGGHGDSMV PLARYSTVAG IPLPDLVKMG DATA SEQUENCE WTSQDKLDKI IQRTRDGGAE IVGLLKTGSA FYAPAASAIQ MAESYLKDKK DATA SEQUENCE RVLPVAAQLS GQYGVKDMYV GVPTVIGANG VERIIEIDLD KDEKAQFDKS DATA SEQUENCE VASVAGLCEA CIGIAPSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.885 121.390 120.500 0.008 0.000 2.615 3 R HA 0.287 4.628 4.340 0.001 0.000 0.270 3 R C 0.015 176.321 176.300 0.010 0.000 1.081 3 R CA -0.365 55.739 56.100 0.007 0.000 1.154 3 R CB 0.425 30.725 30.300 0.000 0.000 1.063 3 R HN 0.819 nan 8.270 nan 0.000 0.519 4 N N 1.019 119.728 118.700 0.015 0.000 2.395 4 N HA -0.047 4.694 4.740 0.001 0.000 0.246 4 N C -0.449 175.070 175.510 0.015 0.000 1.246 4 N CA 0.598 53.665 53.050 0.028 0.000 0.879 4 N CB 0.547 39.059 38.487 0.040 0.000 1.098 4 N HN 0.294 nan 8.380 nan 0.000 0.444 5 K N 2.429 122.845 120.400 0.027 0.000 2.345 5 K HA 0.462 4.783 4.320 0.001 0.000 0.255 5 K C -1.478 175.136 176.600 0.025 0.000 0.934 5 K CA -0.509 55.784 56.287 0.010 0.000 0.801 5 K CB 0.870 33.376 32.500 0.011 0.000 1.137 5 K HN 0.449 nan 8.250 nan 0.000 0.424 6 I N 3.418 123.992 120.570 0.007 0.000 2.418 6 I HA 0.374 4.545 4.170 0.001 0.000 0.287 6 I C -0.571 175.557 176.117 0.018 0.000 1.008 6 I CA -0.857 60.456 61.300 0.022 0.000 1.104 6 I CB 1.970 39.985 38.000 0.026 0.000 1.264 6 I HN 0.664 nan 8.210 nan 0.000 0.438 7 A N 7.912 130.746 122.820 0.024 0.000 2.304 7 A HA 0.829 5.150 4.320 0.001 0.000 0.323 7 A C -0.745 176.863 177.584 0.041 0.000 1.195 7 A CA -0.463 51.593 52.037 0.031 0.000 0.826 7 A CB 0.718 19.729 19.000 0.019 0.000 1.184 7 A HN 0.716 nan 8.150 nan 0.000 0.496 8 L N 4.065 125.329 121.223 0.068 0.000 2.294 8 L HA 0.359 4.700 4.340 0.001 0.000 0.283 8 L C -0.799 176.144 176.870 0.122 0.000 1.015 8 L CA -0.658 54.228 54.840 0.077 0.000 0.831 8 L CB 1.301 43.408 42.059 0.080 0.000 1.217 8 L HN 0.500 nan 8.230 nan 0.000 0.420 9 I N 3.628 124.268 120.570 0.117 0.000 2.269 9 I HA 0.506 4.677 4.170 0.001 0.000 0.293 9 I C 0.805 177.031 176.117 0.182 0.000 1.106 9 I CA -0.279 61.144 61.300 0.205 0.000 1.248 9 I CB -0.037 38.052 38.000 0.148 0.000 1.444 9 I HN 0.778 nan 8.210 nan 0.000 0.497 10 G N 3.969 112.878 108.800 0.182 0.000 3.326 10 G HA2 -0.046 3.915 3.960 0.001 0.000 0.681 10 G HA3 -0.046 3.915 3.960 0.001 0.000 0.681 10 G C -0.245 174.670 174.900 0.024 0.000 1.255 10 G CA -0.861 44.282 45.100 0.072 0.000 0.976 10 G HN 0.419 nan 8.290 nan 0.000 0.563 11 S N 1.152 116.835 115.700 -0.029 0.000 2.711 11 S HA 0.525 4.996 4.470 0.001 0.000 0.247 11 S C 1.423 175.977 174.600 -0.078 0.000 1.079 11 S CA 0.295 58.468 58.200 -0.046 0.000 1.050 11 S CB 0.624 63.785 63.200 -0.065 0.000 0.885 11 S HN 1.365 nan 8.310 nan 0.000 0.498 12 G N 1.491 110.241 108.800 -0.083 0.000 2.468 12 G HA2 0.198 4.159 3.960 0.001 0.000 0.264 12 G HA3 0.198 4.159 3.960 0.001 0.000 0.264 12 G C 1.127 175.912 174.900 -0.191 0.000 1.460 12 G CA -0.240 44.781 45.100 -0.131 0.000 1.060 12 G HN 0.177 nan 8.290 nan 0.000 0.543 13 M N -0.619 118.789 119.600 -0.320 0.000 2.117 13 M HA -0.014 4.467 4.480 0.001 0.000 0.262 13 M C 2.639 178.714 176.300 -0.375 0.000 1.065 13 M CA 1.161 56.103 55.300 -0.596 0.000 1.114 13 M CB -1.100 30.777 32.600 -1.205 0.000 1.361 13 M HN 0.438 nan 8.290 nan 0.000 0.408 14 I N -0.355 120.120 120.570 -0.159 0.000 2.179 14 I HA -0.207 3.964 4.170 0.001 0.000 0.242 14 I C 2.613 178.731 176.117 0.002 0.000 1.088 14 I CA 1.467 62.768 61.300 0.002 0.000 1.357 14 I CB -1.144 36.882 38.000 0.043 0.000 1.051 14 I HN 0.320 nan 8.210 nan 0.000 0.409 15 G N 0.651 109.441 108.800 -0.017 0.000 2.446 15 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 15 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 15 G C 1.717 176.630 174.900 0.023 0.000 1.168 15 G CA 0.927 46.035 45.100 0.012 0.000 0.771 15 G HN 0.507 nan 8.290 nan 0.000 0.551 16 G N 0.117 108.904 108.800 -0.022 0.000 2.418 16 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 16 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 16 G C 1.857 176.790 174.900 0.056 0.000 1.158 16 G CA 1.787 46.881 45.100 -0.009 0.000 0.771 16 G HN 0.404 nan 8.290 nan 0.000 0.545 17 T N 1.426 116.012 114.554 0.053 0.000 2.777 17 T HA -0.002 4.349 4.350 0.001 0.000 0.266 17 T C 2.435 177.222 174.700 0.144 0.000 1.040 17 T CA 0.797 62.980 62.100 0.139 0.000 1.141 17 T CB -0.196 68.750 68.868 0.129 0.000 0.868 17 T HN 0.156 nan 8.240 nan 0.000 0.444 18 L N 0.882 122.169 121.223 0.105 0.000 2.013 18 L HA -0.174 4.167 4.340 0.001 0.000 0.212 18 L C 3.070 180.019 176.870 0.132 0.000 1.073 18 L CA 1.471 56.371 54.840 0.101 0.000 0.753 18 L CB -0.722 41.384 42.059 0.079 0.000 0.890 18 L HN 0.262 nan 8.230 nan 0.000 0.432 19 A N -1.246 121.673 122.820 0.164 0.000 1.877 19 A HA -0.274 4.047 4.320 0.001 0.000 0.216 19 A C 2.214 179.992 177.584 0.323 0.000 1.186 19 A CA 1.698 53.892 52.037 0.262 0.000 0.620 19 A CB -0.994 18.172 19.000 0.278 0.000 0.822 19 A HN 0.530 nan 8.150 nan 0.000 0.443 20 H N -0.531 118.600 119.070 0.101 0.000 2.352 20 H HA -0.078 4.479 4.556 0.001 0.000 0.299 20 H C 1.993 177.334 175.328 0.022 0.000 1.097 20 H CA 1.492 57.570 56.048 0.050 0.000 1.311 20 H CB -0.049 29.744 29.762 0.051 0.000 1.377 20 H HN 0.414 nan 8.280 nan 0.000 0.504 21 L N 0.146 121.387 121.223 0.030 0.000 2.027 21 L HA -0.155 4.186 4.340 0.001 0.000 0.206 21 L C 3.084 179.920 176.870 -0.057 0.000 1.074 21 L CA 0.899 55.702 54.840 -0.062 0.000 0.745 21 L CB -0.503 41.558 42.059 0.003 0.000 0.898 21 L HN 0.336 nan 8.230 nan 0.000 0.433 22 A N 0.331 123.165 122.820 0.023 0.000 1.917 22 A HA -0.189 4.132 4.320 0.001 0.000 0.219 22 A C 2.369 179.926 177.584 -0.044 0.000 1.182 22 A CA 1.991 54.038 52.037 0.016 0.000 0.633 22 A CB -1.365 17.675 19.000 0.066 0.000 0.819 22 A HN 0.469 nan 8.150 nan 0.000 0.448 23 G N -0.207 108.598 108.800 0.009 0.000 2.453 23 G HA2 -0.176 3.785 3.960 0.001 0.000 0.215 23 G HA3 -0.176 3.785 3.960 0.001 0.000 0.215 23 G C 1.546 175.812 174.900 -1.056 0.000 1.201 23 G CA 1.064 46.008 45.100 -0.260 0.000 0.784 23 G HN 0.434 nan 8.290 nan 0.000 0.545 24 L N -0.095 120.629 121.223 -0.832 0.000 2.079 24 L HA -0.059 4.282 4.340 0.001 0.000 0.210 24 L C 2.704 179.377 176.870 -0.330 0.000 1.081 24 L CA 1.295 55.755 54.840 -0.632 0.000 0.752 24 L CB -0.155 41.686 42.059 -0.363 0.000 0.896 24 L HN 0.165 nan 8.230 nan 0.000 0.433 25 K N -0.213 120.047 120.400 -0.235 0.000 2.444 25 K HA 0.038 4.359 4.320 0.001 0.000 0.193 25 K C -0.116 176.436 176.600 -0.080 0.000 1.024 25 K CA 0.013 56.233 56.287 -0.113 0.000 1.077 25 K CB 0.298 32.757 32.500 -0.069 0.000 0.833 25 K HN 0.173 nan 8.250 nan 0.000 0.517 26 E N 0.367 120.497 120.200 -0.117 0.000 2.320 26 E HA -0.222 4.129 4.350 0.001 0.000 0.234 26 E C 0.218 176.810 176.600 -0.012 0.000 1.183 26 E CA 0.016 56.395 56.400 -0.034 0.000 0.713 26 E CB -1.712 28.000 29.700 0.021 0.000 1.226 26 E HN 0.352 nan 8.360 nan 0.000 0.382 27 L N -0.813 120.397 121.223 -0.021 0.000 2.492 27 L HA 0.171 4.512 4.340 0.001 0.000 0.223 27 L C 1.314 178.185 176.870 0.002 0.000 1.132 27 L CA 0.830 55.671 54.840 0.002 0.000 0.850 27 L CB -0.007 42.061 42.059 0.015 0.000 0.966 27 L HN 0.480 nan 8.230 nan 0.000 0.454 28 G N -0.999 107.790 108.800 -0.019 0.000 2.340 28 G HA2 -0.081 3.880 3.960 0.001 0.000 0.282 28 G HA3 -0.081 3.880 3.960 0.001 0.000 0.282 28 G C -1.727 173.113 174.900 -0.099 0.000 1.312 28 G CA -0.901 44.180 45.100 -0.031 0.000 0.942 28 G HN -0.114 nan 8.290 nan 0.000 0.495 29 D N -0.386 119.948 120.400 -0.109 0.000 2.362 29 D HA 0.500 5.141 4.640 0.001 0.000 0.242 29 D C 0.072 176.243 176.300 -0.215 0.000 1.132 29 D CA 0.244 54.123 54.000 -0.202 0.000 0.907 29 D CB 1.823 42.549 40.800 -0.123 0.000 1.195 29 D HN 0.350 nan 8.370 nan 0.000 0.429 30 V N 1.789 121.496 119.914 -0.345 0.000 2.588 30 V HA 0.302 4.423 4.120 0.001 0.000 0.304 30 V C -0.121 175.923 176.094 -0.084 0.000 1.042 30 V CA -0.796 61.383 62.300 -0.203 0.000 0.877 30 V CB 2.251 33.945 31.823 -0.215 0.000 0.996 30 V HN 0.229 nan 8.190 nan 0.000 0.425 31 V N 6.215 126.128 119.914 -0.002 0.000 2.384 31 V HA 0.468 4.588 4.120 0.001 0.000 0.287 31 V C -0.261 175.882 176.094 0.081 0.000 1.020 31 V CA -0.474 61.849 62.300 0.039 0.000 0.850 31 V CB 1.667 33.510 31.823 0.033 0.000 0.987 31 V HN 0.626 nan 8.190 nan 0.000 0.436 32 L N 5.721 127.001 121.223 0.096 0.000 2.264 32 L HA 0.536 4.877 4.340 0.001 0.000 0.289 32 L C -0.676 176.249 176.870 0.091 0.000 1.044 32 L CA -0.178 54.717 54.840 0.093 0.000 0.807 32 L CB 1.071 43.176 42.059 0.076 0.000 1.192 32 L HN 0.611 nan 8.230 nan 0.000 0.425 33 F N 4.031 123.947 119.950 -0.058 0.000 2.508 33 F HA 0.645 5.172 4.527 0.001 0.000 0.325 33 F C -0.545 175.183 175.800 -0.120 0.000 1.090 33 F CA -0.188 57.740 58.000 -0.120 0.000 0.945 33 F CB 1.383 40.278 39.000 -0.175 0.000 1.156 33 F HN 0.406 nan 8.300 nan 0.000 0.463 34 D N 3.774 123.489 120.400 -1.142 0.000 2.683 34 D HA 0.146 4.787 4.640 0.001 0.000 0.246 34 D C 0.512 176.272 176.300 -0.900 0.000 1.238 34 D CA -0.251 53.251 54.000 -0.830 0.000 0.759 34 D CB 1.478 42.072 40.800 -0.343 0.000 1.349 34 D HN 0.573 nan 8.370 nan 0.000 0.426 35 I N 0.265 120.518 120.570 -0.527 0.000 2.202 35 I HA 0.181 4.351 4.170 0.001 0.000 0.242 35 I C 1.324 177.297 176.117 -0.240 0.000 1.091 35 I CA 0.610 61.712 61.300 -0.329 0.000 1.368 35 I CB -0.614 37.290 38.000 -0.160 0.000 1.058 35 I HN 0.317 nan 8.210 nan 0.000 0.410 36 A N 2.142 124.846 122.820 -0.193 0.000 2.561 36 A HA 0.010 4.331 4.320 0.001 0.000 0.251 36 A C 0.362 177.856 177.584 -0.151 0.000 1.062 36 A CA 0.040 51.993 52.037 -0.139 0.000 0.761 36 A CB -0.468 18.462 19.000 -0.116 0.000 0.986 36 A HN 0.544 nan 8.150 nan 0.000 0.510 37 E N 2.308 122.436 120.200 -0.120 0.000 2.415 37 E HA 0.389 4.740 4.350 0.001 0.000 0.262 37 E C 1.418 177.961 176.600 -0.094 0.000 1.038 37 E CA 1.412 57.748 56.400 -0.108 0.000 0.921 37 E CB 0.282 29.933 29.700 -0.082 0.000 0.950 37 E HN 1.621 nan 8.360 nan 0.000 0.438 38 G N 2.958 111.705 108.800 -0.088 0.000 2.640 38 G HA2 -0.396 3.565 3.960 0.001 0.000 0.226 38 G HA3 -0.396 3.565 3.960 0.001 0.000 0.226 38 G C 1.447 176.302 174.900 -0.075 0.000 1.222 38 G CA 0.685 45.742 45.100 -0.072 0.000 0.729 38 G HN 0.618 nan 8.290 nan 0.000 0.516 39 T N 3.217 117.718 114.554 -0.087 0.000 2.607 39 T HA -0.072 4.278 4.350 0.001 0.000 0.267 39 T C 0.350 175.000 174.700 -0.083 0.000 1.049 39 T CA 2.628 64.675 62.100 -0.088 0.000 1.162 39 T CB -0.878 67.930 68.868 -0.101 0.000 0.863 39 T HN 0.558 nan 8.240 nan 0.000 0.424 40 P HA -0.016 nan 4.420 nan 0.000 0.216 40 P C 1.354 178.630 177.300 -0.039 0.000 1.153 40 P CA 1.237 64.294 63.100 -0.072 0.000 0.844 40 P CB -0.096 31.538 31.700 -0.109 0.000 0.787 41 Q N 0.017 119.788 119.800 -0.048 0.000 2.124 41 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 41 Q C 2.478 178.463 176.000 -0.025 0.000 0.977 41 Q CA 2.033 57.820 55.803 -0.026 0.000 0.850 41 Q CB -1.534 27.183 28.738 -0.034 0.000 0.901 41 Q HN 0.287 nan 8.270 nan 0.000 0.429 42 G N 0.911 109.686 108.800 -0.042 0.000 2.433 42 G HA2 -0.265 3.696 3.960 0.001 0.000 0.216 42 G HA3 -0.265 3.696 3.960 0.001 0.000 0.216 42 G C 1.194 176.062 174.900 -0.054 0.000 1.186 42 G CA 0.758 45.830 45.100 -0.047 0.000 0.779 42 G HN 0.247 nan 8.290 nan 0.000 0.543 43 K N 0.322 120.688 120.400 -0.056 0.000 2.097 43 K HA -0.009 4.312 4.320 0.001 0.000 0.205 43 K C 2.755 179.315 176.600 -0.067 0.000 1.050 43 K CA 0.812 57.057 56.287 -0.069 0.000 0.938 43 K CB -0.397 32.065 32.500 -0.063 0.000 0.718 43 K HN 0.268 nan 8.250 nan 0.000 0.442 44 G N 1.926 110.722 108.800 -0.008 0.000 2.446 44 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 44 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 44 G C 1.445 176.342 174.900 -0.005 0.000 1.168 44 G CA 0.587 45.722 45.100 0.059 0.000 0.771 44 G HN 0.134 nan 8.290 nan 0.000 0.551 45 L N 0.937 122.152 121.223 -0.014 0.000 2.056 45 L HA 0.008 4.348 4.340 0.001 0.000 0.207 45 L C 2.242 179.063 176.870 -0.082 0.000 1.078 45 L CA 2.402 57.226 54.840 -0.027 0.000 0.749 45 L CB -0.678 41.369 42.059 -0.020 0.000 0.901 45 L HN 0.221 nan 8.230 nan 0.000 0.433 46 D N -0.410 119.929 120.400 -0.103 0.000 2.104 46 D HA -0.225 4.416 4.640 0.001 0.000 0.194 46 D C 2.207 178.392 176.300 -0.192 0.000 0.994 46 D CA 1.885 55.808 54.000 -0.128 0.000 0.830 46 D CB -0.134 40.593 40.800 -0.123 0.000 0.959 46 D HN 0.473 nan 8.370 nan 0.000 0.452 47 I N 0.461 120.861 120.570 -0.284 0.000 2.226 47 I HA -0.244 3.927 4.170 0.001 0.000 0.245 47 I C 2.540 178.383 176.117 -0.456 0.000 1.100 47 I CA 1.027 62.070 61.300 -0.430 0.000 1.374 47 I CB -0.394 37.208 38.000 -0.664 0.000 1.057 47 I HN 0.010 nan 8.210 nan 0.000 0.413 48 A N 0.652 123.207 122.820 -0.441 0.000 1.908 48 A HA -0.244 4.077 4.320 0.001 0.000 0.218 48 A C 2.172 179.688 177.584 -0.114 0.000 1.181 48 A CA 1.838 53.780 52.037 -0.158 0.000 0.627 48 A CB -0.626 18.415 19.000 0.067 0.000 0.818 48 A HN 0.482 nan 8.150 nan 0.000 0.445 49 E N 0.062 120.194 120.200 -0.112 0.000 2.347 49 E HA -0.102 4.249 4.350 0.001 0.000 0.196 49 E C 2.161 178.696 176.600 -0.107 0.000 1.008 49 E CA 0.956 57.302 56.400 -0.090 0.000 0.852 49 E CB -0.125 29.532 29.700 -0.072 0.000 0.783 49 E HN 0.807 nan 8.360 nan 0.000 0.505 50 S N 0.612 116.236 115.700 -0.126 0.000 2.453 50 S HA -0.123 4.348 4.470 0.001 0.000 0.231 50 S C 2.103 176.598 174.600 -0.174 0.000 1.005 50 S CA 1.015 59.159 58.200 -0.093 0.000 0.949 50 S CB -0.181 63.000 63.200 -0.032 0.000 0.774 50 S HN 0.238 nan 8.310 nan 0.000 0.510 51 S N 2.996 118.488 115.700 -0.346 0.000 2.400 51 S HA 0.025 4.496 4.470 0.001 0.000 0.232 51 S C -0.804 173.470 174.600 -0.543 0.000 1.025 51 S CA 0.921 58.619 58.200 -0.837 0.000 0.993 51 S CB -1.999 60.720 63.200 -0.801 0.000 0.808 51 S HN 0.476 nan 8.310 nan 0.000 0.478 52 P HA 0.083 nan 4.420 nan 0.000 0.223 52 P C 1.552 178.784 177.300 -0.114 0.000 1.151 52 P CA 0.415 63.417 63.100 -0.163 0.000 0.787 52 P CB -0.146 31.494 31.700 -0.100 0.000 0.788 53 V N 0.589 120.442 119.914 -0.101 0.000 2.237 53 V HA -0.225 3.896 4.120 0.001 0.000 0.245 53 V C 1.840 177.931 176.094 -0.005 0.000 1.046 53 V CA 2.159 64.439 62.300 -0.034 0.000 1.007 53 V CB -0.983 30.837 31.823 -0.005 0.000 0.638 53 V HN 0.139 nan 8.190 nan 0.000 0.445 54 D N -0.691 119.718 120.400 0.015 0.000 2.348 54 D HA 0.126 4.767 4.640 0.001 0.000 0.211 54 D C 1.689 178.036 176.300 0.078 0.000 0.998 54 D CA 1.142 55.202 54.000 0.100 0.000 0.873 54 D CB 0.583 41.547 40.800 0.274 0.000 0.925 54 D HN 0.581 nan 8.370 nan 0.000 0.524 55 G N 1.607 110.374 108.800 -0.055 0.000 2.136 55 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 55 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 55 G C 0.210 175.133 174.900 0.038 0.000 0.989 55 G CA 0.159 45.240 45.100 -0.031 0.000 0.682 55 G HN 0.359 nan 8.290 nan 0.000 0.522 56 F N 0.259 120.252 119.950 0.071 0.000 2.384 56 F HA 0.728 5.256 4.527 0.001 0.000 0.338 56 F C -0.109 175.751 175.800 0.101 0.000 1.103 56 F CA -1.979 56.072 58.000 0.085 0.000 1.157 56 F CB 1.073 40.136 39.000 0.105 0.000 1.167 56 F HN -0.031 nan 8.300 nan 0.000 0.529 57 D N 2.982 123.540 120.400 0.264 0.000 2.414 57 D HA 0.561 5.202 4.640 0.001 0.000 0.232 57 D C -0.883 175.548 176.300 0.218 0.000 1.070 57 D CA -0.005 54.094 54.000 0.165 0.000 0.839 57 D CB 1.752 42.606 40.800 0.090 0.000 1.079 57 D HN 0.892 nan 8.370 nan 0.000 0.521 58 A N 2.710 125.688 122.820 0.262 0.000 2.547 58 A HA 0.433 4.754 4.320 0.001 0.000 0.297 58 A C -0.632 176.966 177.584 0.024 0.000 1.056 58 A CA -0.823 51.278 52.037 0.107 0.000 0.688 58 A CB 1.665 20.708 19.000 0.072 0.000 1.282 58 A HN 0.309 nan 8.150 nan 0.000 0.400 59 K N 0.592 120.901 120.400 -0.153 0.000 2.205 59 K HA 0.557 4.878 4.320 0.001 0.000 0.279 59 K C -1.612 174.785 176.600 -0.339 0.000 1.027 59 K CA 0.309 56.538 56.287 -0.098 0.000 0.932 59 K CB 0.651 33.119 32.500 -0.054 0.000 1.032 59 K HN 0.495 nan 8.250 nan 0.000 0.466 60 F N 1.241 121.228 119.950 0.061 0.000 2.500 60 F HA 0.221 4.749 4.527 0.001 0.000 0.349 60 F C -0.097 175.723 175.800 0.032 0.000 1.127 60 F CA -0.792 57.242 58.000 0.056 0.000 0.998 60 F CB 1.879 40.920 39.000 0.069 0.000 1.237 60 F HN 0.282 nan 8.300 nan 0.000 0.439 61 T N 2.195 116.818 114.554 0.114 0.000 2.758 61 T HA 0.548 4.899 4.350 0.001 0.000 0.285 61 T C 0.358 175.099 174.700 0.068 0.000 0.981 61 T CA -0.775 61.368 62.100 0.071 0.000 0.965 61 T CB 1.373 70.258 68.868 0.029 0.000 0.927 61 T HN 0.722 nan 8.240 nan 0.000 0.448 62 G N 1.503 110.332 108.800 0.048 0.000 2.377 62 G HA2 0.672 4.633 3.960 0.001 0.000 0.299 62 G HA3 0.672 4.633 3.960 0.001 0.000 0.299 62 G C -0.864 174.028 174.900 -0.014 0.000 1.150 62 G CA -0.683 44.425 45.100 0.013 0.000 0.847 62 G HN 0.988 nan 8.290 nan 0.000 0.501 63 A N 1.468 124.263 122.820 -0.042 0.000 2.549 63 A HA 0.633 4.953 4.320 0.001 0.000 0.297 63 A C -0.122 177.340 177.584 -0.205 0.000 1.061 63 A CA -0.904 51.101 52.037 -0.052 0.000 0.690 63 A CB 1.301 20.326 19.000 0.042 0.000 1.287 63 A HN 0.621 nan 8.150 nan 0.000 0.402 64 N N 0.065 118.640 118.700 -0.208 0.000 2.204 64 N HA 0.251 4.992 4.740 0.001 0.000 0.219 64 N C -1.072 174.334 175.510 -0.173 0.000 1.151 64 N CA 0.035 52.864 53.050 -0.369 0.000 0.867 64 N CB 0.725 39.068 38.487 -0.240 0.000 1.043 64 N HN 0.728 nan 8.380 nan 0.000 0.516 65 D N -1.694 118.747 120.400 0.069 0.000 2.857 65 D HA 0.176 4.817 4.640 0.001 0.000 0.227 65 D C -0.054 176.293 176.300 0.078 0.000 1.192 65 D CA -0.651 53.440 54.000 0.151 0.000 0.857 65 D CB 0.992 41.817 40.800 0.042 0.000 1.645 65 D HN -0.118 nan 8.370 nan 0.000 0.482 66 Y N 2.087 122.378 120.300 -0.014 0.000 2.403 66 Y HA -0.004 4.547 4.550 0.001 0.000 0.291 66 Y C 2.321 177.771 175.900 -0.750 0.000 1.143 66 Y CA 1.228 59.088 58.100 -0.400 0.000 1.257 66 Y CB -0.279 38.043 38.460 -0.229 0.000 0.984 66 Y HN 0.586 nan 8.280 nan 0.000 0.550 67 A N 0.116 122.483 122.820 -0.754 0.000 2.024 67 A HA -0.187 4.134 4.320 0.001 0.000 0.220 67 A C 2.459 179.782 177.584 -0.435 0.000 1.164 67 A CA 1.616 53.065 52.037 -0.979 0.000 0.643 67 A CB -1.080 17.674 19.000 -0.411 0.000 0.806 67 A HN 0.405 nan 8.150 nan 0.000 0.451 68 A N 0.577 123.256 122.820 -0.235 0.000 1.972 68 A HA -0.096 4.225 4.320 0.001 0.000 0.219 68 A C 1.996 179.530 177.584 -0.084 0.000 1.169 68 A CA 1.374 53.350 52.037 -0.102 0.000 0.635 68 A CB -0.737 18.249 19.000 -0.023 0.000 0.810 68 A HN 1.102 nan 8.150 nan 0.000 0.446 69 I N -1.667 118.834 120.570 -0.114 0.000 3.444 69 I HA 0.096 4.267 4.170 0.001 0.000 0.287 69 I C 0.591 176.704 176.117 -0.007 0.000 1.302 69 I CA 0.161 61.434 61.300 -0.045 0.000 1.368 69 I CB -0.537 37.447 38.000 -0.026 0.000 1.048 69 I HN 0.332 nan 8.210 nan 0.000 0.487 70 E N 2.280 122.466 120.200 -0.023 0.000 2.558 70 E HA 0.139 4.490 4.350 0.001 0.000 0.255 70 E C 1.301 177.936 176.600 0.058 0.000 0.968 70 E CA 1.133 57.573 56.400 0.067 0.000 0.939 70 E CB 0.015 29.764 29.700 0.081 0.000 0.921 70 E HN 0.604 nan 8.360 nan 0.000 0.477 71 G N 2.676 111.519 108.800 0.072 0.000 2.148 71 G HA2 -0.329 3.632 3.960 0.001 0.000 0.254 71 G HA3 -0.329 3.632 3.960 0.001 0.000 0.254 71 G C 0.337 175.267 174.900 0.050 0.000 0.981 71 G CA 0.019 45.152 45.100 0.056 0.000 0.670 71 G HN 0.946 nan 8.290 nan 0.000 0.528 72 A N 0.158 123.005 122.820 0.045 0.000 2.567 72 A HA 0.428 4.749 4.320 0.001 0.000 0.240 72 A C 1.341 178.961 177.584 0.060 0.000 1.053 72 A CA 1.020 53.082 52.037 0.041 0.000 0.755 72 A CB 0.262 19.278 19.000 0.027 0.000 0.978 72 A HN 0.335 nan 8.150 nan 0.000 0.507 73 D N 0.823 121.274 120.400 0.085 0.000 2.149 73 D HA 0.024 4.665 4.640 0.001 0.000 0.201 73 D C 0.159 176.539 176.300 0.132 0.000 0.972 73 D CA 1.426 55.516 54.000 0.150 0.000 0.835 73 D CB 0.146 41.061 40.800 0.192 0.000 0.966 73 D HN 0.280 nan 8.370 nan 0.000 0.476 74 V N 1.089 121.052 119.914 0.082 0.000 2.760 74 V HA 0.318 4.439 4.120 0.001 0.000 0.309 74 V C -0.303 175.786 176.094 -0.008 0.000 1.077 74 V CA -0.800 61.516 62.300 0.027 0.000 0.910 74 V CB 2.973 34.853 31.823 0.095 0.000 1.008 74 V HN -0.262 nan 8.190 nan 0.000 0.424 75 V N 5.549 125.422 119.914 -0.067 0.000 2.487 75 V HA 0.573 4.694 4.120 0.001 0.000 0.298 75 V C -0.536 175.508 176.094 -0.084 0.000 1.028 75 V CA -0.381 61.885 62.300 -0.056 0.000 0.860 75 V CB 1.878 33.663 31.823 -0.062 0.000 0.991 75 V HN 0.704 nan 8.190 nan 0.000 0.427 76 I N 4.947 125.495 120.570 -0.037 0.000 2.418 76 I HA 0.495 4.666 4.170 0.001 0.000 0.287 76 I C -0.707 175.407 176.117 -0.003 0.000 1.008 76 I CA -0.883 60.396 61.300 -0.035 0.000 1.104 76 I CB 2.050 40.045 38.000 -0.007 0.000 1.264 76 I HN 0.241 nan 8.210 nan 0.000 0.438 77 V N 4.944 124.849 119.914 -0.014 0.000 2.328 77 V HA 0.225 4.346 4.120 0.001 0.000 0.278 77 V C 0.925 177.032 176.094 0.022 0.000 1.021 77 V CA -0.225 62.083 62.300 0.014 0.000 0.838 77 V CB 1.162 32.982 31.823 -0.005 0.000 0.999 77 V HN 0.940 nan 8.190 nan 0.000 0.447 78 T N 0.944 115.522 114.554 0.040 0.000 3.010 78 T HA 0.357 4.708 4.350 0.001 0.000 0.257 78 T C 0.857 175.581 174.700 0.040 0.000 1.020 78 T CA 0.456 62.578 62.100 0.035 0.000 0.938 78 T CB 0.419 69.304 68.868 0.029 0.000 1.049 78 T HN 0.753 nan 8.240 nan 0.000 0.522 79 A N 0.756 123.612 122.820 0.061 0.000 2.561 79 A HA 0.589 4.910 4.320 0.001 0.000 0.234 79 A C 1.047 178.663 177.584 0.052 0.000 1.055 79 A CA 0.588 52.665 52.037 0.068 0.000 0.756 79 A CB -0.846 18.226 19.000 0.120 0.000 0.986 79 A HN 1.549 nan 8.150 nan 0.000 0.505 80 G N -1.159 107.666 108.800 0.042 0.000 2.369 80 G HA2 0.452 4.413 3.960 0.001 0.000 0.307 80 G HA3 0.452 4.413 3.960 0.001 0.000 0.307 80 G C -1.143 173.770 174.900 0.022 0.000 1.327 80 G CA -0.089 45.032 45.100 0.035 0.000 0.963 80 G HN 1.936 nan 8.290 nan 0.000 0.590 81 V N 2.211 122.138 119.914 0.021 0.000 2.555 81 V HA 0.865 4.986 4.120 0.001 0.000 0.302 81 V C -1.688 174.416 176.094 0.016 0.000 1.038 81 V CA -1.315 60.994 62.300 0.014 0.000 0.887 81 V CB 1.774 33.605 31.823 0.013 0.000 0.991 81 V HN 0.919 nan 8.190 nan 0.000 0.434 89 R N 1.614 122.120 120.500 0.011 0.000 2.073 89 R HA -0.014 4.326 4.340 0.001 0.000 0.229 89 R C 0.279 176.589 176.300 0.018 0.000 1.120 89 R CA 1.966 58.074 56.100 0.013 0.000 0.967 89 R CB -0.622 29.683 30.300 0.009 0.000 0.862 89 R HN 0.741 nan 8.270 nan 0.000 0.436 90 D N 0.678 121.089 120.400 0.017 0.000 2.363 90 D HA -0.064 4.577 4.640 0.001 0.000 0.220 90 D C 0.859 177.173 176.300 0.023 0.000 0.994 90 D CA 0.650 54.663 54.000 0.022 0.000 0.890 90 D CB -0.001 40.811 40.800 0.019 0.000 0.906 90 D HN 0.244 nan 8.370 nan 0.000 0.530 91 D N -0.159 120.253 120.400 0.020 0.000 2.216 91 D HA -0.042 4.599 4.640 0.001 0.000 0.208 91 D C 2.018 178.332 176.300 0.022 0.000 0.960 91 D CA 0.068 54.079 54.000 0.019 0.000 0.861 91 D CB -0.029 40.779 40.800 0.014 0.000 0.985 91 D HN 0.105 nan 8.370 nan 0.000 0.493 92 L N 0.849 122.086 121.223 0.023 0.000 2.027 92 L HA -0.039 4.302 4.340 0.001 0.000 0.206 92 L C 2.081 178.973 176.870 0.037 0.000 1.074 92 L CA 1.378 56.234 54.840 0.027 0.000 0.745 92 L CB -0.627 41.447 42.059 0.025 0.000 0.898 92 L HN -0.004 nan 8.230 nan 0.000 0.433 93 L N -0.885 120.362 121.223 0.041 0.000 2.079 93 L HA -0.151 4.190 4.340 0.001 0.000 0.210 93 L C 2.440 179.348 176.870 0.063 0.000 1.081 93 L CA 1.280 56.154 54.840 0.057 0.000 0.752 93 L CB -1.364 40.730 42.059 0.057 0.000 0.896 93 L HN 0.479 nan 8.230 nan 0.000 0.433 94 G N 0.164 108.993 108.800 0.048 0.000 2.394 94 G HA2 -0.163 3.798 3.960 0.001 0.000 0.214 94 G HA3 -0.163 3.798 3.960 0.001 0.000 0.214 94 G C 1.592 176.512 174.900 0.034 0.000 1.176 94 G CA 0.414 45.540 45.100 0.043 0.000 0.786 94 G HN 0.231 nan 8.290 nan 0.000 0.533 95 I N 1.047 121.635 120.570 0.029 0.000 2.179 95 I HA -0.162 4.008 4.170 0.001 0.000 0.242 95 I C 2.426 178.559 176.117 0.028 0.000 1.088 95 I CA 0.949 62.263 61.300 0.023 0.000 1.357 95 I CB -0.166 37.846 38.000 0.020 0.000 1.051 95 I HN 0.073 nan 8.210 nan 0.000 0.409 96 N N 0.643 119.367 118.700 0.041 0.000 2.300 96 N HA -0.032 4.709 4.740 0.001 0.000 0.179 96 N C 1.967 177.519 175.510 0.070 0.000 1.016 96 N CA 0.884 53.964 53.050 0.051 0.000 0.876 96 N CB -0.212 38.308 38.487 0.054 0.000 0.979 96 N HN 0.306 nan 8.380 nan 0.000 0.432 97 L N 1.582 122.858 121.223 0.089 0.000 2.042 97 L HA -0.233 4.108 4.340 0.001 0.000 0.210 97 L C 2.754 179.635 176.870 0.020 0.000 1.076 97 L CA 1.852 56.775 54.840 0.137 0.000 0.749 97 L CB -0.536 41.623 42.059 0.166 0.000 0.893 97 L HN 0.271 nan 8.230 nan 0.000 0.432 98 K N -0.462 119.927 120.400 -0.020 0.000 2.097 98 K HA -0.095 4.226 4.320 0.001 0.000 0.205 98 K C 1.854 178.406 176.600 -0.081 0.000 1.050 98 K CA 1.700 57.937 56.287 -0.085 0.000 0.938 98 K CB -1.294 31.180 32.500 -0.044 0.000 0.718 98 K HN 0.194 nan 8.250 nan 0.000 0.442 99 V N 1.143 121.047 119.914 -0.017 0.000 2.427 99 V HA -0.241 3.880 4.120 0.001 0.000 0.248 99 V C 2.655 178.751 176.094 0.003 0.000 1.051 99 V CA 1.660 63.968 62.300 0.013 0.000 1.048 99 V CB -0.453 31.396 31.823 0.044 0.000 0.666 99 V HN 0.506 nan 8.190 nan 0.000 0.456 100 M N -0.492 119.120 119.600 0.020 0.000 2.279 100 M HA -0.156 4.325 4.480 0.001 0.000 0.264 100 M C 2.102 178.384 176.300 -0.029 0.000 1.062 100 M CA 1.484 56.827 55.300 0.073 0.000 1.099 100 M CB -1.022 31.716 32.600 0.229 0.000 1.394 100 M HN 0.500 nan 8.290 nan 0.000 0.426 101 E N 0.082 120.079 120.200 -0.337 0.000 2.046 101 E HA -0.178 4.173 4.350 0.001 0.000 0.190 101 E C 1.978 178.384 176.600 -0.323 0.000 0.982 101 E CA 0.893 56.881 56.400 -0.687 0.000 0.800 101 E CB 0.152 29.320 29.700 -0.887 0.000 0.756 101 E HN 0.554 nan 8.360 nan 0.000 0.449 102 Q N -0.003 119.676 119.800 -0.201 0.000 2.061 102 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 102 Q C 2.344 178.229 176.000 -0.191 0.000 0.984 102 Q CA 1.827 57.559 55.803 -0.119 0.000 0.846 102 Q CB -0.067 28.683 28.738 0.020 0.000 0.902 102 Q HN 0.209 nan 8.270 nan 0.000 0.421 103 V N 0.673 120.526 119.914 -0.101 0.000 2.343 103 V HA -0.202 3.919 4.120 0.001 0.000 0.247 103 V C 2.285 178.240 176.094 -0.232 0.000 1.051 103 V CA 1.950 64.165 62.300 -0.140 0.000 1.036 103 V CB -1.316 30.515 31.823 0.013 0.000 0.654 103 V HN 0.556 nan 8.190 nan 0.000 0.451 104 G N -0.205 108.515 108.800 -0.133 0.000 2.446 104 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 104 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 104 G C 1.759 176.561 174.900 -0.163 0.000 1.168 104 G CA 1.195 46.237 45.100 -0.096 0.000 0.771 104 G HN 0.622 nan 8.290 nan 0.000 0.551 105 A N 0.804 123.498 122.820 -0.211 0.000 1.930 105 A HA 0.193 4.514 4.320 0.001 0.000 0.217 105 A C 2.722 180.113 177.584 -0.321 0.000 1.175 105 A CA 2.007 53.910 52.037 -0.225 0.000 0.627 105 A CB -1.071 17.808 19.000 -0.202 0.000 0.815 105 A HN 0.555 nan 8.150 nan 0.000 0.443 106 G N 0.282 108.748 108.800 -0.558 0.000 2.476 106 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 106 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 106 G C 1.525 176.238 174.900 -0.312 0.000 1.164 106 G CA 1.279 45.916 45.100 -0.773 0.000 0.768 106 G HN 0.487 nan 8.290 nan 0.000 0.560 107 I N 0.330 120.738 120.570 -0.270 0.000 2.252 107 I HA -0.106 4.065 4.170 0.001 0.000 0.245 107 I C 2.684 178.739 176.117 -0.104 0.000 1.102 107 I CA 1.371 62.594 61.300 -0.127 0.000 1.385 107 I CB -0.210 37.721 38.000 -0.115 0.000 1.064 107 I HN 0.149 nan 8.210 nan 0.000 0.414 108 K N 1.525 121.843 120.400 -0.136 0.000 2.032 108 K HA -0.281 4.040 4.320 0.001 0.000 0.209 108 K C 2.224 178.733 176.600 -0.152 0.000 1.048 108 K CA 1.906 58.120 56.287 -0.122 0.000 0.927 108 K CB -0.041 32.387 32.500 -0.120 0.000 0.712 108 K HN 0.123 nan 8.250 nan 0.000 0.441 109 K N -1.048 119.210 120.400 -0.237 0.000 2.062 109 K HA -0.133 4.188 4.320 0.001 0.000 0.205 109 K C 1.448 177.814 176.600 -0.391 0.000 1.051 109 K CA 1.408 57.457 56.287 -0.397 0.000 0.941 109 K CB 0.015 32.119 32.500 -0.660 0.000 0.719 109 K HN 0.164 nan 8.250 nan 0.000 0.440 110 Y N -1.292 118.965 120.300 -0.073 0.000 2.535 110 Y HA 0.386 4.937 4.550 0.001 0.000 0.266 110 Y C 0.730 176.612 175.900 -0.031 0.000 1.088 110 Y CA 0.107 58.184 58.100 -0.039 0.000 1.285 110 Y CB 1.045 39.491 38.460 -0.023 0.000 1.166 110 Y HN 0.088 nan 8.280 nan 0.000 0.525 111 A N 0.558 123.433 122.820 0.093 0.000 3.129 111 A HA 0.360 4.681 4.320 0.001 0.000 0.282 111 A C -1.883 175.705 177.584 0.007 0.000 0.948 111 A CA -0.852 51.214 52.037 0.048 0.000 1.027 111 A CB -0.185 18.838 19.000 0.039 0.000 1.123 111 A HN 0.002 nan 8.150 nan 0.000 0.485 112 P HA -0.148 nan 4.420 nan 0.000 0.222 112 P C 0.429 177.725 177.300 -0.006 0.000 1.147 112 P CA 1.199 64.287 63.100 -0.020 0.000 0.790 112 P CB 0.349 32.034 31.700 -0.025 0.000 0.780 113 E N -0.539 119.670 120.200 0.015 0.000 2.437 113 E HA 0.248 4.599 4.350 0.001 0.000 0.189 113 E C 0.900 177.529 176.600 0.048 0.000 1.054 113 E CA -0.292 56.130 56.400 0.035 0.000 0.874 113 E CB -0.041 29.692 29.700 0.055 0.000 1.011 113 E HN 0.192 nan 8.360 nan 0.000 0.474 114 A N 1.156 123.986 122.820 0.017 0.000 2.386 114 A HA 0.266 4.587 4.320 0.001 0.000 0.248 114 A C -0.367 177.196 177.584 -0.036 0.000 1.082 114 A CA -0.389 51.650 52.037 0.003 0.000 0.789 114 A CB 0.101 19.088 19.000 -0.023 0.000 1.025 114 A HN 0.162 nan 8.150 nan 0.000 0.490 115 F N 2.674 122.410 119.950 -0.356 0.000 2.424 115 F HA 0.490 5.018 4.527 0.001 0.000 0.356 115 F C -0.245 175.374 175.800 -0.302 0.000 1.110 115 F CA -0.578 57.106 58.000 -0.528 0.000 1.161 115 F CB 0.788 38.983 39.000 -1.342 0.000 1.115 115 F HN 0.237 nan 8.300 nan 0.000 0.507 116 V N 8.191 127.727 119.914 -0.630 0.000 2.435 116 V HA 0.395 4.516 4.120 0.001 0.000 0.290 116 V C -0.022 175.710 176.094 -0.604 0.000 1.030 116 V CA -0.723 61.291 62.300 -0.477 0.000 0.881 116 V CB 1.581 33.244 31.823 -0.267 0.000 0.983 116 V HN 0.565 nan 8.190 nan 0.000 0.445 117 I N 4.500 124.817 120.570 -0.421 0.000 2.382 117 I HA 0.344 4.515 4.170 0.001 0.000 0.285 117 I C -0.177 175.840 176.117 -0.166 0.000 1.007 117 I CA -0.167 60.945 61.300 -0.314 0.000 1.142 117 I CB 1.474 39.329 38.000 -0.242 0.000 1.289 117 I HN 0.607 nan 8.210 nan 0.000 0.453 118 C N 7.205 126.420 119.300 -0.141 0.000 2.369 118 C HA 0.515 4.976 4.460 0.001 0.000 0.358 118 C C 1.327 176.292 174.990 -0.042 0.000 1.274 118 C CA -0.208 58.757 59.018 -0.089 0.000 1.935 118 C CB -0.209 27.464 27.740 -0.112 0.000 2.431 118 C HN 0.852 nan 8.230 nan 0.000 0.545 119 I N 3.002 123.565 120.570 -0.010 0.000 4.323 119 I HA 0.048 4.219 4.170 0.001 0.000 0.328 119 I C 0.981 177.119 176.117 0.035 0.000 1.310 119 I CA 0.227 61.541 61.300 0.023 0.000 1.186 119 I CB -0.125 37.895 38.000 0.033 0.000 1.130 119 I HN 0.621 nan 8.210 nan 0.000 0.411 120 T N 3.459 118.028 114.554 0.024 0.000 2.866 120 T HA 0.010 4.361 4.350 0.001 0.000 0.293 120 T C 0.363 175.087 174.700 0.040 0.000 1.005 120 T CA 0.200 62.320 62.100 0.033 0.000 1.162 120 T CB -0.072 68.815 68.868 0.031 0.000 0.968 120 T HN 0.131 nan 8.240 nan 0.000 0.530 121 N N 4.173 122.902 118.700 0.049 0.000 2.483 121 N HA 0.236 4.977 4.740 0.001 0.000 0.269 121 N C -2.391 173.147 175.510 0.048 0.000 1.209 121 N CA -1.622 51.462 53.050 0.056 0.000 0.969 121 N CB 0.699 39.224 38.487 0.062 0.000 1.173 121 N HN 0.370 nan 8.380 nan 0.000 0.475 122 P HA 0.012 nan 4.420 nan 0.000 0.276 122 P C 1.112 178.430 177.300 0.031 0.000 1.253 122 P CA -0.349 62.777 63.100 0.043 0.000 0.766 122 P CB 0.925 32.643 31.700 0.030 0.000 0.845 123 L N 4.123 125.363 121.223 0.028 0.000 1.989 123 L HA -0.154 4.186 4.340 0.001 0.000 0.211 123 L C 1.356 178.213 176.870 -0.022 0.000 1.071 123 L CA 2.206 57.047 54.840 0.001 0.000 0.749 123 L CB -0.948 41.104 42.059 -0.012 0.000 0.890 123 L HN 0.327 nan 8.230 nan 0.000 0.431 124 D N 0.029 120.411 120.400 -0.031 0.000 2.144 124 D HA -0.159 4.482 4.640 0.001 0.000 0.199 124 D C 2.049 178.356 176.300 0.012 0.000 0.984 124 D CA 1.441 55.431 54.000 -0.016 0.000 0.834 124 D CB 0.291 41.064 40.800 -0.045 0.000 0.955 124 D HN 0.500 nan 8.370 nan 0.000 0.465 125 A N 1.124 123.950 122.820 0.010 0.000 1.898 125 A HA -0.086 4.235 4.320 0.001 0.000 0.214 125 A C 2.208 179.887 177.584 0.160 0.000 1.183 125 A CA 0.834 52.916 52.037 0.076 0.000 0.622 125 A CB -0.230 18.791 19.000 0.034 0.000 0.824 125 A HN 0.031 nan 8.150 nan 0.000 0.444 126 M N -0.520 119.123 119.600 0.072 0.000 2.175 126 M HA -0.068 4.413 4.480 0.001 0.000 0.264 126 M C 2.208 178.484 176.300 -0.041 0.000 1.063 126 M CA 1.210 56.539 55.300 0.048 0.000 1.119 126 M CB -1.369 31.253 32.600 0.037 0.000 1.377 126 M HN 0.309 nan 8.290 nan 0.000 0.415 127 V N -0.804 119.034 119.914 -0.125 0.000 2.427 127 V HA -0.234 3.886 4.120 0.001 0.000 0.248 127 V C 2.091 177.872 176.094 -0.522 0.000 1.051 127 V CA 1.656 63.754 62.300 -0.337 0.000 1.048 127 V CB -0.475 31.092 31.823 -0.427 0.000 0.666 127 V HN 0.643 nan 8.190 nan 0.000 0.456 128 W N 1.025 121.984 121.300 -0.569 0.000 2.358 128 W HA -0.161 4.500 4.660 0.001 0.000 0.303 128 W C 2.300 178.654 176.519 -0.275 0.000 1.208 128 W CA 2.574 59.699 57.345 -0.366 0.000 1.274 128 W CB -0.498 28.923 29.460 -0.064 0.000 1.138 128 W HN 0.276 nan 8.180 nan 0.000 0.515 129 A N 0.239 122.917 122.820 -0.236 0.000 1.902 129 A HA -0.188 4.133 4.320 0.001 0.000 0.217 129 A C 1.954 179.178 177.584 -0.600 0.000 1.181 129 A CA 1.771 53.448 52.037 -0.600 0.000 0.623 129 A CB -1.199 17.702 19.000 -0.164 0.000 0.818 129 A HN 0.437 nan 8.150 nan 0.000 0.443 130 L N 0.132 121.202 121.223 -0.254 0.000 2.083 130 L HA -0.196 4.145 4.340 0.001 0.000 0.209 130 L C 2.589 179.341 176.870 -0.197 0.000 1.083 130 L CA 2.700 57.466 54.840 -0.123 0.000 0.752 130 L CB -0.635 41.364 42.059 -0.099 0.000 0.899 130 L HN 0.637 nan 8.230 nan 0.000 0.433 131 Q N -0.692 118.937 119.800 -0.286 0.000 2.172 131 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 131 Q C 1.970 177.825 176.000 -0.241 0.000 0.964 131 Q CA 1.654 57.342 55.803 -0.192 0.000 0.855 131 Q CB -0.424 28.281 28.738 -0.056 0.000 0.918 131 Q HN 0.432 nan 8.270 nan 0.000 0.444 132 K N -0.245 119.883 120.400 -0.454 0.000 2.002 132 K HA -0.078 4.243 4.320 0.001 0.000 0.209 132 K C 1.822 178.217 176.600 -0.341 0.000 1.048 132 K CA 1.599 57.583 56.287 -0.504 0.000 0.930 132 K CB -0.313 31.680 32.500 -0.845 0.000 0.714 132 K HN 0.190 nan 8.250 nan 0.000 0.438 133 F N 1.576 121.402 119.950 -0.208 0.000 2.095 133 F HA -0.236 4.292 4.527 0.001 0.000 0.298 133 F C 2.874 178.590 175.800 -0.140 0.000 1.104 133 F CA 1.583 59.489 58.000 -0.155 0.000 1.232 133 F CB -1.347 37.568 39.000 -0.141 0.000 0.987 133 F HN 0.091 nan 8.300 nan 0.000 0.475 134 S N -0.462 115.257 115.700 0.032 0.000 2.402 134 S HA 0.079 4.550 4.470 0.001 0.000 0.229 134 S C 2.083 176.654 174.600 -0.049 0.000 1.021 134 S CA 0.841 59.021 58.200 -0.033 0.000 0.974 134 S CB -0.978 62.184 63.200 -0.062 0.000 0.800 134 S HN 0.704 nan 8.310 nan 0.000 0.484 135 G N 0.552 109.316 108.800 -0.061 0.000 2.168 135 G HA2 -0.246 3.715 3.960 0.001 0.000 0.263 135 G HA3 -0.246 3.715 3.960 0.001 0.000 0.263 135 G C -0.057 174.817 174.900 -0.043 0.000 0.977 135 G CA 0.414 45.482 45.100 -0.054 0.000 0.659 135 G HN 0.522 nan 8.290 nan 0.000 0.533 136 L N 1.450 122.643 121.223 -0.050 0.000 2.467 136 L HA 0.420 4.761 4.340 0.001 0.000 0.270 136 L C -1.388 175.466 176.870 -0.027 0.000 1.205 136 L CA -1.225 53.588 54.840 -0.044 0.000 0.828 136 L CB 0.128 42.150 42.059 -0.062 0.000 1.101 136 L HN -0.057 nan 8.230 nan 0.000 0.479 137 P HA 0.043 nan 4.420 nan 0.000 0.268 137 P C -0.193 177.108 177.300 0.001 0.000 1.205 137 P CA -0.045 63.063 63.100 0.012 0.000 0.771 137 P CB 0.671 32.379 31.700 0.014 0.000 0.858 138 A N 3.314 126.195 122.820 0.100 0.000 1.933 138 A HA -0.225 4.096 4.320 0.001 0.000 0.218 138 A C 1.717 179.397 177.584 0.160 0.000 1.175 138 A CA 1.933 54.054 52.037 0.140 0.000 0.628 138 A CB -1.819 17.242 19.000 0.102 0.000 0.814 138 A HN 0.828 nan 8.150 nan 0.000 0.444 139 H N -2.474 116.657 119.070 0.101 0.000 2.567 139 H HA 0.179 4.736 4.556 0.001 0.000 0.276 139 H C 1.026 176.485 175.328 0.219 0.000 1.016 139 H CA 1.204 57.330 56.048 0.130 0.000 1.186 139 H CB 0.157 29.975 29.762 0.093 0.000 1.351 139 H HN 0.175 nan 8.280 nan 0.000 0.605 140 K N 0.828 121.160 120.400 -0.114 0.000 2.413 140 K HA 0.265 4.586 4.320 0.001 0.000 0.204 140 K C -0.827 175.768 176.600 -0.008 0.000 1.041 140 K CA -0.052 56.240 56.287 0.010 0.000 1.082 140 K CB 1.708 34.097 32.500 -0.185 0.000 0.871 140 K HN 0.165 nan 8.250 nan 0.000 0.535 141 V N 2.041 121.965 119.914 0.017 0.000 2.482 141 V HA 0.394 4.515 4.120 0.001 0.000 0.295 141 V C -0.322 175.809 176.094 0.061 0.000 1.026 141 V CA -1.076 61.184 62.300 -0.067 0.000 0.856 141 V CB 1.878 33.684 31.823 -0.027 0.000 1.001 141 V HN -0.009 nan 8.190 nan 0.000 0.424 142 V N 1.850 121.705 119.914 -0.098 0.000 3.130 142 V HA 1.089 5.210 4.120 0.001 0.000 0.310 142 V C 0.111 176.172 176.094 -0.055 0.000 1.158 142 V CA -0.524 61.810 62.300 0.057 0.000 1.029 142 V CB 2.031 33.904 31.823 0.084 0.000 1.057 142 V HN 0.897 nan 8.190 nan 0.000 0.436 143 G N 1.646 110.456 108.800 0.016 0.000 2.448 143 G HA2 0.608 4.569 3.960 0.001 0.000 0.324 143 G HA3 0.608 4.569 3.960 0.001 0.000 0.324 143 G C -0.782 174.119 174.900 0.002 0.000 1.203 143 G CA -0.864 44.218 45.100 -0.030 0.000 0.954 143 G HN 0.810 nan 8.290 nan 0.000 0.480 144 M N 2.340 121.940 119.600 -0.001 0.000 2.080 144 M HA 0.596 5.077 4.480 0.001 0.000 0.350 144 M C 0.171 176.492 176.300 0.035 0.000 1.173 144 M CA -0.475 54.842 55.300 0.029 0.000 1.052 144 M CB 0.911 33.535 32.600 0.040 0.000 1.577 144 M HN 0.679 nan 8.290 nan 0.000 0.455 145 A N 4.110 126.938 122.820 0.013 0.000 1.546 145 A HA 0.313 4.634 4.320 0.001 0.000 0.212 145 A C 1.410 179.018 177.584 0.041 0.000 1.754 145 A CA 0.569 52.583 52.037 -0.038 0.000 1.318 145 A CB -1.020 17.724 19.000 -0.427 0.000 1.228 145 A HN 0.751 nan 8.150 nan 0.000 0.426 146 G N 0.414 109.206 108.800 -0.013 0.000 2.505 146 G HA2 -0.158 3.803 3.960 0.001 0.000 0.220 146 G HA3 -0.158 3.803 3.960 0.001 0.000 0.220 146 G C 1.432 176.368 174.900 0.061 0.000 1.145 146 G CA 1.909 47.020 45.100 0.019 0.000 0.761 146 G HN 0.511 nan 8.290 nan 0.000 0.571 147 V N 0.462 120.413 119.914 0.061 0.000 2.427 147 V HA -0.100 4.021 4.120 0.001 0.000 0.248 147 V C 2.639 178.781 176.094 0.080 0.000 1.051 147 V CA 1.557 63.895 62.300 0.062 0.000 1.048 147 V CB -0.305 31.553 31.823 0.059 0.000 0.666 147 V HN 0.370 nan 8.190 nan 0.000 0.456 148 L N 0.323 121.611 121.223 0.109 0.000 2.027 148 L HA -0.136 4.205 4.340 0.001 0.000 0.206 148 L C 2.139 179.075 176.870 0.111 0.000 1.074 148 L CA 2.065 56.967 54.840 0.105 0.000 0.745 148 L CB -0.951 41.188 42.059 0.134 0.000 0.898 148 L HN 0.278 nan 8.230 nan 0.000 0.433 149 D N -0.966 119.539 120.400 0.175 0.000 2.104 149 D HA -0.208 4.433 4.640 0.001 0.000 0.194 149 D C 2.330 178.744 176.300 0.190 0.000 0.994 149 D CA 1.624 55.734 54.000 0.183 0.000 0.830 149 D CB -0.223 40.713 40.800 0.227 0.000 0.959 149 D HN 0.458 nan 8.370 nan 0.000 0.452 150 S N 0.316 116.116 115.700 0.167 0.000 2.370 150 S HA -0.163 4.308 4.470 0.001 0.000 0.226 150 S C 2.076 176.739 174.600 0.103 0.000 1.033 150 S CA 1.655 59.947 58.200 0.153 0.000 1.011 150 S CB -0.161 63.089 63.200 0.082 0.000 0.852 150 S HN 0.243 nan 8.310 nan 0.000 0.457 151 A N 2.105 124.964 122.820 0.065 0.000 1.883 151 A HA -0.111 4.210 4.320 0.001 0.000 0.217 151 A C 2.319 179.891 177.584 -0.019 0.000 1.186 151 A CA 1.520 53.572 52.037 0.025 0.000 0.624 151 A CB -0.675 18.332 19.000 0.010 0.000 0.822 151 A HN 0.655 nan 8.150 nan 0.000 0.444 152 R N -1.929 118.533 120.500 -0.064 0.000 2.073 152 R HA -0.094 4.247 4.340 0.001 0.000 0.234 152 R C 2.066 178.114 176.300 -0.421 0.000 1.134 152 R CA 1.428 57.332 56.100 -0.326 0.000 0.952 152 R CB -0.653 29.506 30.300 -0.237 0.000 0.850 152 R HN 0.538 nan 8.270 nan 0.000 0.433 153 F N 2.386 122.222 119.950 -0.190 0.000 2.095 153 F HA -0.167 4.361 4.527 0.002 0.000 0.298 153 F C 2.144 177.936 175.800 -0.014 0.000 1.104 153 F CA 1.529 59.526 58.000 -0.005 0.000 1.232 153 F CB -0.416 38.639 39.000 0.092 0.000 0.987 153 F HN -0.137 nan 8.300 nan 0.000 0.475 154 R N -1.629 118.928 120.500 0.096 0.000 2.096 154 R HA -0.232 4.109 4.340 0.001 0.000 0.235 154 R C 2.187 178.514 176.300 0.045 0.000 1.127 154 R CA 1.703 57.818 56.100 0.025 0.000 0.968 154 R CB -0.975 29.336 30.300 0.019 0.000 0.861 154 R HN 0.404 nan 8.270 nan 0.000 0.440 155 Y N 0.744 120.980 120.300 -0.105 0.000 2.145 155 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 155 Y C 1.702 177.600 175.900 -0.003 0.000 1.145 155 Y CA 1.415 59.448 58.100 -0.113 0.000 1.148 155 Y CB -0.303 38.020 38.460 -0.227 0.000 0.981 155 Y HN -0.118 nan 8.280 nan 0.000 0.507 156 F N -0.070 119.843 119.950 -0.061 0.000 2.134 156 F HA -0.186 4.342 4.527 0.002 0.000 0.299 156 F C 2.290 177.988 175.800 -0.170 0.000 1.097 156 F CA 1.138 59.050 58.000 -0.148 0.000 1.264 156 F CB -1.350 37.673 39.000 0.038 0.000 1.001 156 F HN 0.066 nan 8.300 nan 0.000 0.479 157 L N -0.135 121.163 121.223 0.125 0.000 2.083 157 L HA -0.217 4.124 4.340 0.001 0.000 0.209 157 L C 2.673 179.525 176.870 -0.031 0.000 1.083 157 L CA 1.572 56.409 54.840 -0.005 0.000 0.752 157 L CB -0.985 41.173 42.059 0.166 0.000 0.899 157 L HN 0.255 nan 8.230 nan 0.000 0.433 158 S N -0.549 115.150 115.700 -0.003 0.000 2.382 158 S HA -0.221 4.250 4.470 0.001 0.000 0.228 158 S C 1.748 176.306 174.600 -0.071 0.000 1.027 158 S CA 1.264 59.476 58.200 0.021 0.000 0.991 158 S CB -0.372 62.832 63.200 0.005 0.000 0.823 158 S HN 0.477 nan 8.310 nan 0.000 0.469 159 E N 0.909 120.975 120.200 -0.223 0.000 2.072 159 E HA -0.152 4.199 4.350 0.001 0.000 0.191 159 E C 2.186 178.691 176.600 -0.158 0.000 0.985 159 E CA 1.266 57.545 56.400 -0.201 0.000 0.801 159 E CB -0.179 29.360 29.700 -0.269 0.000 0.750 159 E HN 0.675 nan 8.360 nan 0.000 0.452 160 E N 0.448 120.512 120.200 -0.227 0.000 2.051 160 E HA -0.180 4.171 4.350 0.001 0.000 0.192 160 E C 1.364 177.799 176.600 -0.276 0.000 0.991 160 E CA 1.364 57.573 56.400 -0.317 0.000 0.799 160 E CB -0.145 29.243 29.700 -0.521 0.000 0.748 160 E HN 0.165 nan 8.360 nan 0.000 0.449 161 F N 0.015 119.967 119.950 0.003 0.000 2.754 161 F HA 0.259 4.786 4.527 0.001 0.000 0.297 161 F C 0.864 176.558 175.800 -0.177 0.000 1.122 161 F CA 0.477 58.441 58.000 -0.061 0.000 1.400 161 F CB -0.522 38.590 39.000 0.186 0.000 1.117 161 F HN -0.014 nan 8.300 nan 0.000 0.587 162 N N 0.616 119.337 118.700 0.035 0.000 2.756 162 N HA -0.169 4.572 4.740 0.001 0.000 0.248 162 N C -0.771 174.752 175.510 0.021 0.000 1.062 162 N CA 0.765 53.808 53.050 -0.012 0.000 0.696 162 N CB -1.153 37.292 38.487 -0.070 0.000 0.946 162 N HN 0.195 nan 8.380 nan 0.000 0.548 163 V N -3.395 116.576 119.914 0.096 0.000 3.074 163 V HA 0.786 4.907 4.120 0.001 0.000 0.314 163 V C 0.799 176.950 176.094 0.095 0.000 1.117 163 V CA -0.442 61.923 62.300 0.109 0.000 1.014 163 V CB 1.634 33.569 31.823 0.187 0.000 1.057 163 V HN 0.281 nan 8.190 nan 0.000 0.438 164 S N 0.628 116.377 115.700 0.082 0.000 2.552 164 S HA 0.069 4.540 4.470 0.001 0.000 0.289 164 S C 1.292 175.941 174.600 0.082 0.000 1.304 164 S CA 0.047 58.290 58.200 0.072 0.000 1.063 164 S CB 0.893 64.128 63.200 0.058 0.000 0.848 164 S HN 2.066 nan 8.310 nan 0.000 0.499 165 V N 2.901 122.863 119.914 0.081 0.000 2.688 165 V HA -0.131 3.990 4.120 0.001 0.000 0.256 165 V C 1.863 177.995 176.094 0.064 0.000 1.084 165 V CA 2.095 64.444 62.300 0.083 0.000 1.103 165 V CB -1.082 30.800 31.823 0.098 0.000 0.688 165 V HN 0.921 nan 8.190 nan 0.000 0.480 166 E N 0.213 120.446 120.200 0.054 0.000 2.274 166 E HA -0.129 4.222 4.350 0.001 0.000 0.194 166 E C 1.257 177.880 176.600 0.038 0.000 0.996 166 E CA 1.164 57.588 56.400 0.041 0.000 0.840 166 E CB -0.120 29.600 29.700 0.034 0.000 0.772 166 E HN 0.693 nan 8.360 nan 0.000 0.491 167 D N 0.362 120.792 120.400 0.050 0.000 2.363 167 D HA 0.052 4.693 4.640 0.001 0.000 0.214 167 D C -0.276 176.050 176.300 0.043 0.000 1.093 167 D CA 0.206 54.232 54.000 0.043 0.000 0.837 167 D CB 0.955 41.788 40.800 0.054 0.000 0.948 167 D HN -0.081 nan 8.370 nan 0.000 0.507 168 V N 0.971 120.917 119.914 0.054 0.000 2.435 168 V HA 0.349 4.470 4.120 0.001 0.000 0.290 168 V C 0.398 176.499 176.094 0.012 0.000 1.030 168 V CA -0.349 61.980 62.300 0.049 0.000 0.881 168 V CB 1.973 33.849 31.823 0.087 0.000 0.983 168 V HN -0.131 nan 8.190 nan 0.000 0.445 169 T N 4.349 118.898 114.554 -0.008 0.000 2.841 169 T HA 0.693 5.044 4.350 0.001 0.000 0.283 169 T C -0.406 174.265 174.700 -0.047 0.000 1.000 169 T CA -0.465 61.629 62.100 -0.010 0.000 0.977 169 T CB 1.715 70.591 68.868 0.013 0.000 0.979 169 T HN 0.767 nan 8.240 nan 0.000 0.446 170 V N 0.597 120.476 119.914 -0.058 0.000 3.001 170 V HA 0.864 4.985 4.120 0.001 0.000 0.314 170 V C -1.406 174.751 176.094 0.104 0.000 1.099 170 V CA -1.260 60.975 62.300 -0.107 0.000 0.989 170 V CB 2.075 33.633 31.823 -0.441 0.000 1.040 170 V HN 0.809 nan 8.190 nan 0.000 0.434 171 F N 4.047 124.025 119.950 0.047 0.000 2.499 171 F HA 0.795 5.323 4.527 0.001 0.000 0.333 171 F C -0.466 175.437 175.800 0.173 0.000 1.138 171 F CA -0.544 57.534 58.000 0.129 0.000 0.945 171 F CB 1.806 40.925 39.000 0.199 0.000 1.181 171 F HN 0.751 nan 8.300 nan 0.000 0.435 172 V N 5.386 125.269 119.914 -0.052 0.000 2.760 172 V HA 0.715 4.835 4.120 0.001 0.000 0.309 172 V C -1.375 174.681 176.094 -0.064 0.000 1.077 172 V CA -0.843 61.506 62.300 0.083 0.000 0.910 172 V CB 1.582 33.492 31.823 0.144 0.000 1.008 172 V HN 0.755 nan 8.190 nan 0.000 0.424 173 L N 4.112 125.379 121.223 0.073 0.000 2.304 173 L HA 1.019 5.360 4.340 0.001 0.000 0.268 173 L C 1.091 177.980 176.870 0.031 0.000 1.010 173 L CA 0.043 54.925 54.840 0.069 0.000 0.813 173 L CB 1.634 43.831 42.059 0.230 0.000 1.315 173 L HN 1.348 nan 8.230 nan 0.000 0.445 174 G N 0.194 108.974 108.800 -0.034 0.000 2.512 174 G HA2 0.012 3.973 3.960 0.001 0.000 0.240 174 G HA3 0.012 3.973 3.960 0.001 0.000 0.240 174 G C -0.144 174.689 174.900 -0.113 0.000 1.246 174 G CA -0.309 44.715 45.100 -0.127 0.000 0.919 174 G HN 1.087 nan 8.290 nan 0.000 0.577 175 G N -2.322 106.403 108.800 -0.124 0.000 3.212 175 G HA2 0.653 4.614 3.960 0.001 0.000 0.188 175 G HA3 0.653 4.614 3.960 0.001 0.000 0.188 175 G C -0.454 174.374 174.900 -0.120 0.000 1.254 175 G CA -0.060 44.927 45.100 -0.189 0.000 0.957 175 G HN 0.842 nan 8.290 nan 0.000 0.596 176 H N -0.608 118.460 119.070 -0.002 0.000 2.544 176 H HA 0.520 5.077 4.556 0.001 0.000 0.365 176 H C 1.257 176.583 175.328 -0.002 0.000 1.268 176 H CA 0.498 56.550 56.048 0.006 0.000 1.400 176 H CB 0.733 30.502 29.762 0.011 0.000 1.538 176 H HN 1.123 nan 8.280 nan 0.000 0.597 177 G N 1.239 110.127 108.800 0.148 0.000 2.550 177 G HA2 -0.330 3.631 3.960 0.001 0.000 0.277 177 G HA3 -0.330 3.631 3.960 0.001 0.000 0.277 177 G C 0.751 175.673 174.900 0.037 0.000 1.190 177 G CA 0.512 45.652 45.100 0.067 0.000 0.971 177 G HN 0.622 nan 8.290 nan 0.000 0.559 178 D N 0.935 121.346 120.400 0.018 0.000 2.310 178 D HA -0.019 4.622 4.640 0.001 0.000 0.212 178 D C 2.665 178.960 176.300 -0.008 0.000 0.965 178 D CA 1.713 55.715 54.000 0.002 0.000 0.879 178 D CB -0.233 40.564 40.800 -0.005 0.000 0.921 178 D HN 0.616 nan 8.370 nan 0.000 0.510 179 S N -0.571 115.122 115.700 -0.012 0.000 2.562 179 S HA 0.004 4.475 4.470 0.001 0.000 0.221 179 S C 0.970 175.545 174.600 -0.042 0.000 0.975 179 S CA -0.317 57.856 58.200 -0.046 0.000 0.918 179 S CB -0.096 63.064 63.200 -0.066 0.000 0.772 179 S HN 0.122 nan 8.310 nan 0.000 0.531 180 M N 2.500 122.100 119.600 0.000 0.000 2.239 180 M HA 0.234 4.715 4.480 0.001 0.000 0.348 180 M C -1.405 174.916 176.300 0.036 0.000 1.239 180 M CA 0.169 55.484 55.300 0.024 0.000 1.114 180 M CB 0.790 33.423 32.600 0.056 0.000 1.641 180 M HN 0.068 nan 8.290 nan 0.000 0.453 181 V N 7.779 127.734 119.914 0.069 0.000 2.327 181 V HA 0.383 4.504 4.120 0.001 0.000 0.272 181 V C -2.182 174.020 176.094 0.179 0.000 1.019 181 V CA -1.283 61.085 62.300 0.113 0.000 0.814 181 V CB 0.640 32.550 31.823 0.146 0.000 1.040 181 V HN 0.736 nan 8.190 nan 0.000 0.440 182 P HA 0.403 nan 4.420 nan 0.000 0.277 182 P C -1.098 176.366 177.300 0.273 0.000 1.240 182 P CA -0.478 62.798 63.100 0.293 0.000 0.798 182 P CB 2.083 33.972 31.700 0.315 0.000 0.979 183 L N 2.205 123.628 121.223 0.333 0.000 2.353 183 L HA 0.376 4.717 4.340 0.001 0.000 0.270 183 L C 1.460 178.431 176.870 0.168 0.000 1.003 183 L CA -0.308 54.635 54.840 0.171 0.000 0.862 183 L CB 0.741 42.819 42.059 0.032 0.000 1.221 183 L HN 0.442 nan 8.230 nan 0.000 0.430 184 A N 4.030 126.934 122.820 0.141 0.000 1.972 184 A HA -0.153 4.168 4.320 0.001 0.000 0.219 184 A C 2.170 179.806 177.584 0.087 0.000 1.169 184 A CA 1.646 53.774 52.037 0.152 0.000 0.635 184 A CB -0.364 18.722 19.000 0.143 0.000 0.810 184 A HN 0.814 nan 8.150 nan 0.000 0.446 185 R N -2.559 117.946 120.500 0.009 0.000 2.189 185 R HA -0.062 4.279 4.340 0.001 0.000 0.218 185 R C 0.486 176.871 176.300 0.143 0.000 1.074 185 R CA 1.237 57.335 56.100 -0.003 0.000 0.991 185 R CB -0.325 29.900 30.300 -0.126 0.000 0.883 185 R HN 0.437 nan 8.270 nan 0.000 0.457 186 Y N 1.251 121.495 120.300 -0.094 0.000 2.607 186 Y HA 0.411 4.962 4.550 0.002 0.000 0.266 186 Y C -0.085 175.820 175.900 0.008 0.000 1.178 186 Y CA -1.341 56.676 58.100 -0.137 0.000 1.226 186 Y CB 0.428 38.599 38.460 -0.481 0.000 1.144 186 Y HN -0.035 nan 8.280 nan 0.000 0.528 187 S N 0.053 115.848 115.700 0.159 0.000 2.503 187 S HA 0.702 5.173 4.470 0.001 0.000 0.301 187 S C 0.288 174.902 174.600 0.024 0.000 1.087 187 S CA -0.598 57.644 58.200 0.070 0.000 1.042 187 S CB 2.405 65.604 63.200 -0.002 0.000 1.043 187 S HN 0.304 nan 8.310 nan 0.000 0.489 188 T N -1.520 113.027 114.554 -0.010 0.000 2.816 188 T HA 0.704 5.055 4.350 0.001 0.000 0.299 188 T C -1.398 173.265 174.700 -0.063 0.000 1.230 188 T CA -0.721 61.349 62.100 -0.049 0.000 1.007 188 T CB 1.006 69.842 68.868 -0.053 0.000 1.289 188 T HN 0.293 nan 8.240 nan 0.000 0.508 189 V N 2.014 121.841 119.914 -0.146 0.000 2.350 189 V HA 0.684 4.805 4.120 0.001 0.000 0.285 189 V C 1.009 177.018 176.094 -0.142 0.000 1.014 189 V CA -0.023 62.194 62.300 -0.138 0.000 0.831 189 V CB 0.202 31.857 31.823 -0.280 0.000 1.000 189 V HN 1.862 nan 8.190 nan 0.000 0.433 190 A N 4.203 126.981 122.820 -0.069 0.000 2.799 190 A HA -0.036 4.284 4.320 0.001 0.000 0.287 190 A C 1.800 179.336 177.584 -0.081 0.000 1.484 190 A CA 1.531 53.531 52.037 -0.061 0.000 0.813 190 A CB -1.528 17.441 19.000 -0.052 0.000 1.009 190 A HN 2.561 nan 8.150 nan 0.000 0.545 191 G N -2.566 106.184 108.800 -0.083 0.000 2.213 191 G HA2 -0.217 3.743 3.960 0.001 0.000 0.236 191 G HA3 -0.217 3.743 3.960 0.001 0.000 0.236 191 G C 0.160 174.997 174.900 -0.104 0.000 0.991 191 G CA 0.156 45.207 45.100 -0.081 0.000 0.629 191 G HN 1.430 nan 8.290 nan 0.000 0.517 192 I N 4.019 124.496 120.570 -0.156 0.000 2.363 192 I HA 0.272 4.442 4.170 0.001 0.000 0.292 192 I C -1.582 174.431 176.117 -0.172 0.000 1.075 192 I CA -2.041 59.142 61.300 -0.195 0.000 1.333 192 I CB 0.900 38.707 38.000 -0.322 0.000 1.415 192 I HN -0.055 nan 8.210 nan 0.000 0.502 193 P HA 0.035 nan 4.420 nan 0.000 0.269 193 P C 0.939 178.198 177.300 -0.067 0.000 1.215 193 P CA -0.124 62.943 63.100 -0.056 0.000 0.780 193 P CB 0.919 32.614 31.700 -0.009 0.000 0.898 194 L N 2.756 123.977 121.223 -0.003 0.000 2.013 194 L HA -0.169 4.172 4.340 0.001 0.000 0.212 194 L C -0.504 176.393 176.870 0.046 0.000 1.073 194 L CA 2.246 57.119 54.840 0.055 0.000 0.753 194 L CB -2.331 39.823 42.059 0.158 0.000 0.890 194 L HN 0.365 nan 8.230 nan 0.000 0.432 195 P HA -0.149 nan 4.420 nan 0.000 0.218 195 P C 0.830 178.126 177.300 -0.006 0.000 1.148 195 P CA 1.370 64.486 63.100 0.027 0.000 0.822 195 P CB -0.008 31.701 31.700 0.016 0.000 0.784 196 D N -1.426 118.945 120.400 -0.048 0.000 2.269 196 D HA -0.030 4.611 4.640 0.001 0.000 0.208 196 D C 1.882 178.097 176.300 -0.142 0.000 0.963 196 D CA 0.731 54.678 54.000 -0.088 0.000 0.864 196 D CB -0.516 40.215 40.800 -0.114 0.000 0.936 196 D HN 0.175 nan 8.370 nan 0.000 0.505 197 L N -0.212 120.908 121.223 -0.173 0.000 2.109 197 L HA -0.080 4.261 4.340 0.001 0.000 0.207 197 L C 2.378 179.251 176.870 0.005 0.000 1.086 197 L CA 0.370 55.056 54.840 -0.256 0.000 0.760 197 L CB -0.264 41.565 42.059 -0.384 0.000 0.910 197 L HN -0.070 nan 8.230 nan 0.000 0.437 198 V N 0.348 120.309 119.914 0.078 0.000 2.287 198 V HA -0.328 3.793 4.120 0.001 0.000 0.248 198 V C 2.450 178.591 176.094 0.078 0.000 1.053 198 V CA 1.912 64.284 62.300 0.120 0.000 1.027 198 V CB -0.540 31.346 31.823 0.105 0.000 0.646 198 V HN 0.435 nan 8.190 nan 0.000 0.447 199 K N -0.688 119.731 120.400 0.031 0.000 2.209 199 K HA -0.119 4.202 4.320 0.001 0.000 0.204 199 K C 2.014 178.631 176.600 0.028 0.000 1.048 199 K CA 1.465 57.766 56.287 0.022 0.000 0.940 199 K CB -0.233 32.266 32.500 -0.002 0.000 0.729 199 K HN 0.424 nan 8.250 nan 0.000 0.451 200 M N -0.926 118.685 119.600 0.017 0.000 2.506 200 M HA 0.028 4.509 4.480 0.001 0.000 0.260 200 M C 1.000 177.395 176.300 0.157 0.000 1.104 200 M CA 0.965 56.293 55.300 0.047 0.000 1.112 200 M CB 0.546 33.116 32.600 -0.051 0.000 1.401 200 M HN 0.452 nan 8.290 nan 0.000 0.473 201 G N -1.345 107.565 108.800 0.183 0.000 2.144 201 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 201 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 201 G C 0.195 175.282 174.900 0.311 0.000 0.988 201 G CA -0.093 45.131 45.100 0.206 0.000 0.659 201 G HN 0.465 nan 8.290 nan 0.000 0.522 202 W N 0.508 121.861 121.300 0.089 0.000 2.374 202 W HA 0.359 5.019 4.660 0.001 0.000 0.288 202 W C 1.680 178.358 176.519 0.265 0.000 1.218 202 W CA 1.869 59.311 57.345 0.162 0.000 1.245 202 W CB 0.000 29.526 29.460 0.109 0.000 1.126 202 W HN 0.462 nan 8.180 nan 0.000 0.545 203 T N -2.187 112.649 114.554 0.469 0.000 2.711 203 T HA 0.452 4.803 4.350 0.001 0.000 0.302 203 T C -0.629 174.194 174.700 0.204 0.000 1.373 203 T CA -0.285 61.995 62.100 0.300 0.000 1.000 203 T CB 0.564 69.636 68.868 0.340 0.000 1.483 203 T HN -0.221 nan 8.240 nan 0.000 0.499 204 S N 0.778 116.557 115.700 0.131 0.000 2.704 204 S HA 0.478 4.949 4.470 0.001 0.000 0.305 204 S C 0.771 175.426 174.600 0.093 0.000 1.107 204 S CA -0.560 57.699 58.200 0.098 0.000 0.993 204 S CB 1.676 64.914 63.200 0.063 0.000 1.110 204 S HN 0.681 nan 8.310 nan 0.000 0.534 205 Q N 0.532 120.377 119.800 0.076 0.000 2.167 205 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 205 Q C 1.113 177.143 176.000 0.050 0.000 0.970 205 Q CA 1.910 57.754 55.803 0.069 0.000 0.855 205 Q CB -0.568 28.204 28.738 0.056 0.000 0.911 205 Q HN 0.787 nan 8.270 nan 0.000 0.438 206 D N -0.320 120.102 120.400 0.036 0.000 2.144 206 D HA -0.135 4.506 4.640 0.001 0.000 0.199 206 D C 1.566 177.871 176.300 0.009 0.000 0.984 206 D CA 1.068 55.079 54.000 0.018 0.000 0.834 206 D CB 0.073 40.879 40.800 0.011 0.000 0.955 206 D HN 0.169 nan 8.370 nan 0.000 0.465 207 K N 0.013 120.422 120.400 0.014 0.000 2.057 207 K HA -0.068 4.253 4.320 0.001 0.000 0.206 207 K C 1.977 178.577 176.600 0.001 0.000 1.050 207 K CA 0.259 56.542 56.287 -0.006 0.000 0.935 207 K CB -0.209 32.285 32.500 -0.010 0.000 0.715 207 K HN -0.065 nan 8.250 nan 0.000 0.439 208 L N 1.609 122.860 121.223 0.047 0.000 2.013 208 L HA -0.251 4.090 4.340 0.001 0.000 0.212 208 L C 1.550 178.451 176.870 0.052 0.000 1.073 208 L CA 1.880 56.775 54.840 0.091 0.000 0.753 208 L CB -0.749 41.398 42.059 0.146 0.000 0.890 208 L HN 0.264 nan 8.230 nan 0.000 0.432 209 D N -0.708 119.708 120.400 0.028 0.000 2.117 209 D HA -0.174 4.466 4.640 0.001 0.000 0.197 209 D C 2.213 178.490 176.300 -0.038 0.000 0.987 209 D CA 1.034 55.033 54.000 -0.001 0.000 0.829 209 D CB -0.002 40.800 40.800 0.002 0.000 0.961 209 D HN 0.324 nan 8.370 nan 0.000 0.460 210 K N 0.228 120.600 120.400 -0.046 0.000 2.097 210 K HA -0.019 4.302 4.320 0.001 0.000 0.205 210 K C 2.289 178.812 176.600 -0.127 0.000 1.050 210 K CA 0.490 56.728 56.287 -0.082 0.000 0.938 210 K CB 0.002 32.452 32.500 -0.083 0.000 0.718 210 K HN 0.133 nan 8.250 nan 0.000 0.442 211 I N 0.877 121.384 120.570 -0.105 0.000 2.226 211 I HA -0.296 3.875 4.170 0.001 0.000 0.245 211 I C 2.138 178.148 176.117 -0.178 0.000 1.100 211 I CA 1.291 62.527 61.300 -0.107 0.000 1.374 211 I CB -0.180 37.850 38.000 0.050 0.000 1.057 211 I HN 0.124 nan 8.210 nan 0.000 0.413 212 I N 0.079 120.519 120.570 -0.216 0.000 2.226 212 I HA -0.308 3.862 4.170 0.001 0.000 0.245 212 I C 2.625 178.624 176.117 -0.196 0.000 1.100 212 I CA 1.204 62.302 61.300 -0.336 0.000 1.374 212 I CB -0.245 37.634 38.000 -0.201 0.000 1.057 212 I HN 0.252 nan 8.210 nan 0.000 0.413 213 Q N 1.094 120.819 119.800 -0.126 0.000 2.119 213 Q HA -0.206 4.135 4.340 0.001 0.000 0.201 213 Q C 2.229 178.175 176.000 -0.090 0.000 0.972 213 Q CA 1.601 57.351 55.803 -0.089 0.000 0.847 213 Q CB -0.279 28.416 28.738 -0.072 0.000 0.903 213 Q HN 0.258 nan 8.270 nan 0.000 0.433 214 R N -1.064 119.353 120.500 -0.138 0.000 2.096 214 R HA -0.104 4.237 4.340 0.001 0.000 0.235 214 R C 1.733 178.050 176.300 0.027 0.000 1.127 214 R CA 1.772 57.769 56.100 -0.172 0.000 0.968 214 R CB -0.167 29.840 30.300 -0.490 0.000 0.861 214 R HN 0.311 nan 8.270 nan 0.000 0.440 215 T N 0.255 114.861 114.554 0.087 0.000 2.812 215 T HA -0.049 4.302 4.350 0.001 0.000 0.264 215 T C 1.703 176.441 174.700 0.063 0.000 1.042 215 T CA 1.068 63.264 62.100 0.160 0.000 1.140 215 T CB -0.096 68.749 68.868 -0.038 0.000 0.870 215 T HN 0.346 nan 8.240 nan 0.000 0.445 216 R N 1.236 121.735 120.500 -0.001 0.000 2.105 216 R HA -0.071 4.270 4.340 0.001 0.000 0.239 216 R C 1.294 177.604 176.300 0.016 0.000 1.135 216 R CA 1.365 57.473 56.100 0.012 0.000 0.967 216 R CB -0.184 30.111 30.300 -0.007 0.000 0.861 216 R HN 0.337 nan 8.270 nan 0.000 0.442 217 D N -0.646 119.759 120.400 0.008 0.000 2.325 217 D HA 0.054 4.695 4.640 0.001 0.000 0.225 217 D C 1.508 177.820 176.300 0.019 0.000 1.096 217 D CA 0.275 54.277 54.000 0.003 0.000 0.844 217 D CB 0.379 41.170 40.800 -0.014 0.000 0.925 217 D HN 0.319 nan 8.370 nan 0.000 0.513 218 G N 0.985 109.818 108.800 0.055 0.000 2.422 218 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 218 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 218 G C 1.630 176.553 174.900 0.038 0.000 1.146 218 G CA 0.905 46.068 45.100 0.104 0.000 0.769 218 G HN 0.379 nan 8.290 nan 0.000 0.547 219 G N 0.882 109.666 108.800 -0.027 0.000 2.408 219 G HA2 0.110 4.071 3.960 0.001 0.000 0.217 219 G HA3 0.110 4.071 3.960 0.001 0.000 0.217 219 G C 1.997 176.887 174.900 -0.017 0.000 1.150 219 G CA 1.375 46.446 45.100 -0.050 0.000 0.776 219 G HN 0.613 nan 8.290 nan 0.000 0.542 220 A N 0.583 123.396 122.820 -0.012 0.000 1.968 220 A HA 0.055 4.376 4.320 0.001 0.000 0.217 220 A C 2.085 179.672 177.584 0.006 0.000 1.169 220 A CA 1.856 53.891 52.037 -0.002 0.000 0.638 220 A CB -0.372 18.626 19.000 -0.004 0.000 0.812 220 A HN 0.471 nan 8.150 nan 0.000 0.446 221 E N -0.116 120.091 120.200 0.012 0.000 2.058 221 E HA -0.193 4.158 4.350 0.001 0.000 0.194 221 E C 1.762 178.375 176.600 0.022 0.000 0.997 221 E CA 1.486 57.897 56.400 0.018 0.000 0.801 221 E CB -0.127 29.593 29.700 0.033 0.000 0.746 221 E HN 0.508 nan 8.360 nan 0.000 0.450 222 I N 0.746 121.330 120.570 0.024 0.000 2.286 222 I HA -0.192 3.979 4.170 0.001 0.000 0.245 222 I C 2.537 178.669 176.117 0.025 0.000 1.104 222 I CA 0.670 61.983 61.300 0.022 0.000 1.397 222 I CB -1.041 36.965 38.000 0.010 0.000 1.072 222 I HN 0.106 nan 8.210 nan 0.000 0.417 223 V N 1.553 121.480 119.914 0.022 0.000 2.324 223 V HA -0.250 3.871 4.120 0.001 0.000 0.250 223 V C 2.670 178.777 176.094 0.022 0.000 1.060 223 V CA 2.200 64.515 62.300 0.025 0.000 1.042 223 V CB -1.455 30.379 31.823 0.018 0.000 0.650 223 V HN 0.536 nan 8.190 nan 0.000 0.450 224 G N -0.789 108.020 108.800 0.016 0.000 2.422 224 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 224 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 224 G C 1.548 176.457 174.900 0.016 0.000 1.140 224 G CA 0.788 45.896 45.100 0.013 0.000 0.775 224 G HN 0.480 nan 8.290 nan 0.000 0.545 225 L N -0.280 120.955 121.223 0.020 0.000 2.049 225 L HA 0.141 4.482 4.340 0.001 0.000 0.203 225 L C 2.824 179.712 176.870 0.029 0.000 1.074 225 L CA 0.438 55.291 54.840 0.022 0.000 0.749 225 L CB -0.382 41.690 42.059 0.022 0.000 0.907 225 L HN 0.120 nan 8.230 nan 0.000 0.439 226 L N -0.722 120.524 121.223 0.038 0.000 2.093 226 L HA -0.195 4.145 4.340 0.001 0.000 0.208 226 L C 1.765 178.661 176.870 0.043 0.000 1.085 226 L CA 1.082 55.954 54.840 0.053 0.000 0.755 226 L CB -0.317 41.788 42.059 0.078 0.000 0.904 226 L HN 0.308 nan 8.230 nan 0.000 0.435 227 K N -1.639 118.781 120.400 0.033 0.000 6.796 227 K HA -0.293 4.028 4.320 0.001 0.000 0.469 227 K C 1.318 177.932 176.600 0.024 0.000 0.368 227 K CA 2.058 58.359 56.287 0.024 0.000 1.945 227 K CB -1.658 30.854 32.500 0.020 0.000 0.693 227 K HN 0.490 nan 8.250 nan 0.000 0.773 228 T N -1.477 113.094 114.554 0.028 0.000 3.122 228 T HA 0.459 4.810 4.350 0.001 0.000 0.250 228 T C 0.544 175.259 174.700 0.025 0.000 1.067 228 T CA 0.427 62.540 62.100 0.021 0.000 0.966 228 T CB 1.045 69.922 68.868 0.015 0.000 1.002 228 T HN 0.564 nan 8.240 nan 0.000 0.542 229 G N 0.683 109.509 108.800 0.043 0.000 2.634 229 G HA2 0.561 4.522 3.960 0.001 0.000 0.309 229 G HA3 0.561 4.522 3.960 0.001 0.000 0.309 229 G C -1.135 173.809 174.900 0.074 0.000 1.299 229 G CA -0.261 44.870 45.100 0.051 0.000 0.798 229 G HN 0.537 nan 8.290 nan 0.000 0.490 230 S N -1.186 114.572 115.700 0.097 0.000 2.806 230 S HA 0.849 5.319 4.470 0.001 0.000 0.315 230 S C 0.343 175.045 174.600 0.170 0.000 1.127 230 S CA 0.051 58.309 58.200 0.097 0.000 0.918 230 S CB 1.314 64.549 63.200 0.058 0.000 1.240 230 S HN 2.035 nan 8.310 nan 0.000 0.552 231 A N 0.247 123.119 122.820 0.087 0.000 2.445 231 A HA 0.580 4.901 4.320 0.001 0.000 0.242 231 A C 0.176 177.826 177.584 0.109 0.000 1.075 231 A CA -0.266 51.784 52.037 0.021 0.000 0.777 231 A CB -0.741 18.243 19.000 -0.026 0.000 1.013 231 A HN 1.470 nan 8.150 nan 0.000 0.493 232 F N -1.863 118.047 119.950 -0.067 0.000 2.839 232 F HA 0.247 4.775 4.527 0.001 0.000 0.355 232 F C 1.057 176.767 175.800 -0.149 0.000 0.904 232 F CA -0.268 57.649 58.000 -0.138 0.000 1.098 232 F CB -0.134 38.734 39.000 -0.219 0.000 0.982 232 F HN 0.420 nan 8.300 nan 0.000 0.600 233 Y N 2.126 122.193 120.300 -0.387 0.000 2.163 233 Y HA 0.091 4.642 4.550 0.001 0.000 0.288 233 Y C 2.796 178.642 175.900 -0.089 0.000 1.136 233 Y CA 1.936 59.924 58.100 -0.187 0.000 1.147 233 Y CB -0.953 37.334 38.460 -0.288 0.000 0.987 233 Y HN 0.244 nan 8.280 nan 0.000 0.509 234 A N -0.130 122.713 122.820 0.038 0.000 1.929 234 A HA -0.056 4.265 4.320 0.001 0.000 0.216 234 A C -0.248 177.355 177.584 0.031 0.000 1.176 234 A CA 1.248 53.292 52.037 0.012 0.000 0.628 234 A CB -1.714 17.267 19.000 -0.032 0.000 0.816 234 A HN 0.272 nan 8.150 nan 0.000 0.444 235 P HA -0.076 nan 4.420 nan 0.000 0.216 235 P C 1.800 179.139 177.300 0.064 0.000 1.153 235 P CA 1.913 65.046 63.100 0.054 0.000 0.848 235 P CB -0.124 31.611 31.700 0.059 0.000 0.787 236 A N 0.314 123.178 122.820 0.074 0.000 1.883 236 A HA -0.165 4.156 4.320 0.001 0.000 0.217 236 A C 2.352 179.979 177.584 0.073 0.000 1.186 236 A CA 2.368 54.453 52.037 0.080 0.000 0.624 236 A CB -1.677 17.383 19.000 0.100 0.000 0.822 236 A HN 0.189 nan 8.150 nan 0.000 0.444 237 A N -0.702 122.161 122.820 0.072 0.000 1.933 237 A HA -0.062 4.259 4.320 0.001 0.000 0.218 237 A C 2.430 180.045 177.584 0.052 0.000 1.175 237 A CA 2.086 54.157 52.037 0.057 0.000 0.628 237 A CB -0.771 18.257 19.000 0.046 0.000 0.814 237 A HN 0.464 nan 8.150 nan 0.000 0.444 238 S N -0.165 115.567 115.700 0.054 0.000 2.355 238 S HA -0.003 4.468 4.470 0.001 0.000 0.222 238 S C 2.336 176.974 174.600 0.064 0.000 1.031 238 S CA 1.112 59.346 58.200 0.057 0.000 0.993 238 S CB -0.467 62.770 63.200 0.062 0.000 0.859 238 S HN 0.800 nan 8.310 nan 0.000 0.453 239 A N 1.665 124.522 122.820 0.062 0.000 1.933 239 A HA -0.047 4.274 4.320 0.001 0.000 0.218 239 A C 1.970 179.597 177.584 0.073 0.000 1.175 239 A CA 1.073 53.146 52.037 0.060 0.000 0.628 239 A CB -0.569 18.458 19.000 0.045 0.000 0.814 239 A HN 0.400 nan 8.150 nan 0.000 0.444 240 I N -0.099 120.512 120.570 0.068 0.000 2.315 240 I HA -0.223 3.948 4.170 0.001 0.000 0.248 240 I C 2.566 178.729 176.117 0.077 0.000 1.117 240 I CA 1.703 63.044 61.300 0.070 0.000 1.404 240 I CB -1.334 36.699 38.000 0.054 0.000 1.071 240 I HN 0.579 nan 8.210 nan 0.000 0.419 241 Q N 0.526 120.368 119.800 0.071 0.000 2.124 241 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 241 Q C 2.348 178.409 176.000 0.101 0.000 0.977 241 Q CA 1.647 57.493 55.803 0.071 0.000 0.850 241 Q CB 0.051 28.825 28.738 0.059 0.000 0.901 241 Q HN 0.413 nan 8.270 nan 0.000 0.429 242 M N -0.438 119.238 119.600 0.125 0.000 2.132 242 M HA -0.128 4.353 4.480 0.001 0.000 0.263 242 M C 2.291 178.757 176.300 0.277 0.000 1.065 242 M CA 1.436 56.853 55.300 0.194 0.000 1.122 242 M CB -0.203 32.511 32.600 0.190 0.000 1.365 242 M HN 0.317 nan 8.290 nan 0.000 0.411 243 A N -0.119 122.838 122.820 0.228 0.000 1.902 243 A HA -0.205 4.115 4.320 0.001 0.000 0.217 243 A C 2.004 179.730 177.584 0.237 0.000 1.181 243 A CA 1.904 54.099 52.037 0.264 0.000 0.623 243 A CB -0.705 18.394 19.000 0.166 0.000 0.818 243 A HN 0.543 nan 8.150 nan 0.000 0.443 244 E N -0.702 119.589 120.200 0.151 0.000 2.107 244 E HA -0.121 4.230 4.350 0.001 0.000 0.191 244 E C 2.185 178.834 176.600 0.082 0.000 0.982 244 E CA 0.971 57.431 56.400 0.100 0.000 0.809 244 E CB -0.090 29.649 29.700 0.066 0.000 0.756 244 E HN 0.562 nan 8.360 nan 0.000 0.459 245 S N -0.741 115.015 115.700 0.094 0.000 2.383 245 S HA -0.185 4.285 4.470 0.001 0.000 0.227 245 S C 1.768 176.377 174.600 0.015 0.000 1.026 245 S CA 1.025 59.255 58.200 0.050 0.000 0.981 245 S CB -0.333 62.904 63.200 0.060 0.000 0.818 245 S HN 0.483 nan 8.310 nan 0.000 0.472 246 Y N 1.847 122.093 120.300 -0.090 0.000 2.109 246 Y HA -0.003 4.548 4.550 0.002 0.000 0.285 246 Y C 1.929 177.768 175.900 -0.102 0.000 1.131 246 Y CA 1.804 59.774 58.100 -0.217 0.000 1.121 246 Y CB -0.543 37.696 38.460 -0.369 0.000 0.987 246 Y HN 0.214 nan 8.280 nan 0.000 0.495 247 L N 0.117 121.366 121.223 0.044 0.000 2.131 247 L HA -0.216 4.125 4.340 0.001 0.000 0.210 247 L C 1.882 178.695 176.870 -0.095 0.000 1.092 247 L CA 1.700 56.525 54.840 -0.025 0.000 0.759 247 L CB -0.369 41.744 42.059 0.090 0.000 0.903 247 L HN 0.185 nan 8.230 nan 0.000 0.435 248 K N -0.973 119.386 120.400 -0.069 0.000 2.358 248 K HA 0.016 4.337 4.320 0.001 0.000 0.197 248 K C -0.047 176.501 176.600 -0.087 0.000 1.025 248 K CA -0.019 56.230 56.287 -0.062 0.000 1.104 248 K CB 0.367 32.852 32.500 -0.025 0.000 0.855 248 K HN -0.015 nan 8.250 nan 0.000 0.531 249 D N 1.819 122.135 120.400 -0.139 0.000 2.689 249 D HA -0.181 4.460 4.640 0.001 0.000 0.237 249 D C 0.322 176.576 176.300 -0.077 0.000 1.148 249 D CA 0.803 54.718 54.000 -0.141 0.000 0.656 249 D CB -0.708 40.005 40.800 -0.144 0.000 1.050 249 D HN 0.201 nan 8.370 nan 0.000 0.426 250 K N 0.460 120.828 120.400 -0.053 0.000 2.217 250 K HA -0.037 4.284 4.320 0.001 0.000 0.202 250 K C 0.855 177.443 176.600 -0.021 0.000 1.051 250 K CA 0.843 57.114 56.287 -0.027 0.000 0.952 250 K CB 0.057 32.552 32.500 -0.008 0.000 0.736 250 K HN 0.313 nan 8.250 nan 0.000 0.453 251 K N 1.338 121.724 120.400 -0.023 0.000 3.096 251 K HA -0.170 4.151 4.320 0.001 0.000 0.266 251 K C -0.762 175.841 176.600 0.004 0.000 1.043 251 K CA 0.416 56.697 56.287 -0.011 0.000 0.758 251 K CB -1.101 31.390 32.500 -0.015 0.000 1.260 251 K HN 0.177 nan 8.250 nan 0.000 0.481 252 R N 0.274 120.782 120.500 0.013 0.000 2.694 252 R HA 0.189 4.529 4.340 0.001 0.000 0.268 252 R C 0.484 176.801 176.300 0.028 0.000 1.061 252 R CA -0.306 55.807 56.100 0.022 0.000 1.133 252 R CB 0.553 30.872 30.300 0.031 0.000 1.020 252 R HN -0.023 nan 8.270 nan 0.000 0.475 253 V N 4.907 124.838 119.914 0.027 0.000 2.333 253 V HA 0.334 4.455 4.120 0.001 0.000 0.274 253 V C 0.218 176.325 176.094 0.022 0.000 1.028 253 V CA -0.338 61.980 62.300 0.030 0.000 0.851 253 V CB 0.714 32.556 31.823 0.032 0.000 1.000 253 V HN 0.431 nan 8.190 nan 0.000 0.456 254 L N 7.404 128.643 121.223 0.026 0.000 2.408 254 L HA 0.564 4.905 4.340 0.001 0.000 0.268 254 L C -2.534 174.337 176.870 0.002 0.000 0.986 254 L CA -1.962 52.891 54.840 0.021 0.000 0.820 254 L CB 3.324 45.416 42.059 0.055 0.000 1.303 254 L HN 0.365 nan 8.230 nan 0.000 0.411 255 P HA 0.205 nan 4.420 nan 0.000 0.281 255 P C -0.967 176.337 177.300 0.007 0.000 1.286 255 P CA -0.104 62.967 63.100 -0.050 0.000 0.772 255 P CB 1.436 33.079 31.700 -0.094 0.000 0.862 256 V N 3.077 123.010 119.914 0.032 0.000 2.971 256 V HA 0.542 4.663 4.120 0.001 0.000 0.309 256 V C 0.040 176.183 176.094 0.081 0.000 1.130 256 V CA -1.194 61.146 62.300 0.067 0.000 0.964 256 V CB 2.322 34.211 31.823 0.111 0.000 1.029 256 V HN 0.590 nan 8.190 nan 0.000 0.427 257 A N 2.953 125.831 122.820 0.096 0.000 2.438 257 A HA 0.751 5.072 4.320 0.001 0.000 0.280 257 A C 0.291 178.071 177.584 0.327 0.000 1.160 257 A CA 0.605 52.748 52.037 0.175 0.000 0.821 257 A CB -0.211 18.877 19.000 0.147 0.000 1.101 257 A HN 1.501 nan 8.150 nan 0.000 0.515 258 A N 2.523 125.470 122.820 0.212 0.000 2.469 258 A HA 0.646 4.967 4.320 0.001 0.000 0.299 258 A C -0.175 177.148 177.584 -0.435 0.000 1.098 258 A CA -0.633 51.413 52.037 0.016 0.000 0.737 258 A CB 0.869 19.904 19.000 0.058 0.000 1.312 258 A HN 0.841 nan 8.150 nan 0.000 0.414 259 Q N 1.435 120.721 119.800 -0.857 0.000 2.281 259 Q HA 0.393 4.733 4.340 0.001 0.000 0.267 259 Q C -1.024 174.836 176.000 -0.233 0.000 1.053 259 Q CA 0.017 55.368 55.803 -0.754 0.000 0.905 259 Q CB 0.159 28.521 28.738 -0.626 0.000 1.195 259 Q HN 0.646 nan 8.270 nan 0.000 0.398 260 L N 2.645 123.807 121.223 -0.102 0.000 2.399 260 L HA 0.333 4.674 4.340 0.001 0.000 0.266 260 L C 0.398 177.279 176.870 0.018 0.000 1.114 260 L CA -0.444 54.407 54.840 0.019 0.000 0.804 260 L CB 1.387 43.513 42.059 0.112 0.000 1.146 260 L HN 0.716 nan 8.230 nan 0.000 0.451 261 S N -0.554 115.165 115.700 0.031 0.000 2.472 261 S HA 0.562 5.033 4.470 0.001 0.000 0.191 261 S C 0.285 174.901 174.600 0.027 0.000 1.244 261 S CA -0.024 58.193 58.200 0.028 0.000 1.227 261 S CB 0.908 64.117 63.200 0.016 0.000 1.381 261 S HN 1.112 nan 8.310 nan 0.000 0.394 262 G N 0.957 109.781 108.800 0.040 0.000 2.481 262 G HA2 -0.177 3.784 3.960 0.001 0.000 0.200 262 G HA3 -0.177 3.784 3.960 0.001 0.000 0.200 262 G C -0.166 174.744 174.900 0.018 0.000 1.012 262 G CA -0.558 44.558 45.100 0.026 0.000 0.676 262 G HN 0.606 nan 8.290 nan 0.000 0.488 263 Q N -0.264 119.549 119.800 0.022 0.000 2.337 263 Q HA 0.545 4.886 4.340 0.001 0.000 0.270 263 Q C 0.524 176.573 176.000 0.082 0.000 1.002 263 Q CA 0.251 56.026 55.803 -0.047 0.000 0.888 263 Q CB 0.008 28.741 28.738 -0.009 0.000 1.222 263 Q HN 0.606 nan 8.270 nan 0.000 0.400 264 Y N 0.266 120.543 120.300 -0.038 0.000 4.753 264 Y HA -0.302 4.249 4.550 0.001 0.000 0.232 264 Y C 1.195 177.109 175.900 0.022 0.000 1.029 264 Y CA 1.219 59.264 58.100 -0.091 0.000 1.996 264 Y CB -1.847 36.474 38.460 -0.230 0.000 1.602 264 Y HN 0.987 nan 8.280 nan 0.000 0.621 265 G N -1.296 107.578 108.800 0.122 0.000 2.136 265 G HA2 -0.110 3.851 3.960 0.001 0.000 0.242 265 G HA3 -0.110 3.851 3.960 0.001 0.000 0.242 265 G C -0.289 174.690 174.900 0.132 0.000 0.989 265 G CA -0.070 45.096 45.100 0.110 0.000 0.682 265 G HN 0.723 nan 8.290 nan 0.000 0.522 266 V N -0.304 119.706 119.914 0.160 0.000 2.680 266 V HA 0.868 4.989 4.120 0.001 0.000 0.309 266 V C 0.042 176.193 176.094 0.095 0.000 1.052 266 V CA -0.722 61.660 62.300 0.138 0.000 0.908 266 V CB 2.034 33.971 31.823 0.191 0.000 1.001 266 V HN 0.480 nan 8.190 nan 0.000 0.431 267 K N 2.316 122.757 120.400 0.069 0.000 2.502 267 K HA 0.485 4.806 4.320 0.001 0.000 0.257 267 K C -0.391 176.252 176.600 0.071 0.000 0.938 267 K CA -0.292 56.031 56.287 0.060 0.000 0.819 267 K CB 1.478 34.009 32.500 0.051 0.000 1.333 267 K HN 0.664 nan 8.250 nan 0.000 0.434 268 D N 1.770 122.224 120.400 0.089 0.000 2.692 268 D HA -0.232 4.409 4.640 0.001 0.000 0.233 268 D C -1.186 175.259 176.300 0.242 0.000 1.172 268 D CA 1.489 55.588 54.000 0.164 0.000 0.636 268 D CB -0.495 40.410 40.800 0.176 0.000 1.028 268 D HN 0.542 nan 8.370 nan 0.000 0.419 269 M N 0.621 120.315 119.600 0.156 0.000 2.465 269 M HA 0.364 4.845 4.480 0.001 0.000 0.284 269 M C -1.498 174.865 176.300 0.105 0.000 1.212 269 M CA -0.829 54.531 55.300 0.099 0.000 0.910 269 M CB 1.499 34.073 32.600 -0.044 0.000 1.725 269 M HN -0.004 nan 8.290 nan 0.000 0.477 270 Y N 2.192 122.543 120.300 0.086 0.000 2.308 270 Y HA 0.680 5.230 4.550 0.001 0.000 0.329 270 Y C -0.464 175.434 175.900 -0.003 0.000 1.111 270 Y CA -0.236 57.915 58.100 0.084 0.000 1.179 270 Y CB 1.441 39.978 38.460 0.129 0.000 1.201 270 Y HN 0.364 nan 8.280 nan 0.000 0.483 271 V N 1.590 121.573 119.914 0.115 0.000 3.012 271 V HA 0.445 4.566 4.120 0.001 0.000 0.307 271 V C -0.060 176.060 176.094 0.043 0.000 1.166 271 V CA -1.326 60.990 62.300 0.027 0.000 0.974 271 V CB 2.143 33.963 31.823 -0.005 0.000 1.040 271 V HN 0.908 nan 8.190 nan 0.000 0.428 272 G N 2.125 110.919 108.800 -0.010 0.000 2.367 272 G HA2 0.502 4.463 3.960 0.001 0.000 0.282 272 G HA3 0.502 4.463 3.960 0.001 0.000 0.282 272 G C -0.294 174.616 174.900 0.016 0.000 1.140 272 G CA 0.335 45.432 45.100 -0.006 0.000 1.088 272 G HN 1.131 nan 8.290 nan 0.000 0.431 273 V N 0.596 120.528 119.914 0.030 0.000 3.040 273 V HA 0.821 4.942 4.120 0.001 0.000 0.312 273 V C -2.672 173.431 176.094 0.014 0.000 1.115 273 V CA -3.117 59.205 62.300 0.035 0.000 0.998 273 V CB 2.384 34.283 31.823 0.126 0.000 1.042 273 V HN 0.431 nan 8.190 nan 0.000 0.433 274 P HA 0.379 nan 4.420 nan 0.000 0.276 274 P C -0.283 177.060 177.300 0.072 0.000 1.235 274 P CA 0.442 63.538 63.100 -0.005 0.000 0.772 274 P CB 0.712 32.421 31.700 0.014 0.000 0.871 275 T N -0.519 114.071 114.554 0.060 0.000 2.916 275 T HA 0.566 4.917 4.350 0.001 0.000 0.292 275 T C -0.600 174.139 174.700 0.065 0.000 1.064 275 T CA -0.856 61.291 62.100 0.078 0.000 1.011 275 T CB 0.959 69.887 68.868 0.100 0.000 1.152 275 T HN 0.039 nan 8.240 nan 0.000 0.510 276 V N 2.189 122.140 119.914 0.061 0.000 2.370 276 V HA 0.486 4.607 4.120 0.001 0.000 0.283 276 V C -0.269 175.853 176.094 0.046 0.000 1.023 276 V CA -0.747 61.580 62.300 0.044 0.000 0.857 276 V CB 0.871 32.712 31.823 0.030 0.000 0.985 276 V HN 0.797 nan 8.190 nan 0.000 0.443 277 I N 4.296 124.890 120.570 0.039 0.000 2.378 277 I HA 0.770 4.941 4.170 0.001 0.000 0.291 277 I C 0.686 176.789 176.117 -0.025 0.000 0.992 277 I CA 0.082 61.395 61.300 0.021 0.000 1.154 277 I CB 1.792 39.830 38.000 0.064 0.000 1.315 277 I HN 0.774 nan 8.210 nan 0.000 0.448 278 G N 3.009 111.769 108.800 -0.067 0.000 2.911 278 G HA2 0.523 4.484 3.960 0.001 0.000 0.299 278 G HA3 0.523 4.484 3.960 0.001 0.000 0.299 278 G C 0.373 175.138 174.900 -0.224 0.000 1.283 278 G CA 0.128 45.159 45.100 -0.115 0.000 0.805 278 G HN 0.552 nan 8.290 nan 0.000 0.548 279 A N -0.615 122.040 122.820 -0.275 0.000 2.121 279 A HA 0.055 4.376 4.320 0.001 0.000 0.218 279 A C 1.612 179.039 177.584 -0.261 0.000 1.154 279 A CA 1.289 53.046 52.037 -0.465 0.000 0.679 279 A CB -0.285 18.533 19.000 -0.304 0.000 0.795 279 A HN 0.424 nan 8.150 nan 0.000 0.458 280 N N -0.529 118.138 118.700 -0.054 0.000 2.268 280 N HA 0.256 4.997 4.740 0.001 0.000 0.204 280 N C 1.012 176.662 175.510 0.232 0.000 1.124 280 N CA 0.869 53.993 53.050 0.124 0.000 0.838 280 N CB 0.501 39.049 38.487 0.102 0.000 0.994 280 N HN 0.562 nan 8.380 nan 0.000 0.489 281 G N 0.452 109.319 108.800 0.112 0.000 2.509 281 G HA2 -0.296 3.665 3.960 0.001 0.000 0.256 281 G HA3 -0.296 3.665 3.960 0.001 0.000 0.256 281 G C -0.335 174.605 174.900 0.067 0.000 1.152 281 G CA -0.287 44.775 45.100 -0.063 0.000 0.951 281 G HN 0.054 nan 8.290 nan 0.000 0.559 282 V N 2.182 122.234 119.914 0.229 0.000 2.403 282 V HA 0.260 4.381 4.120 0.001 0.000 0.265 282 V C 1.351 177.531 176.094 0.143 0.000 1.034 282 V CA 1.513 63.929 62.300 0.193 0.000 1.036 282 V CB 0.748 32.704 31.823 0.222 0.000 1.032 282 V HN 0.711 nan 8.190 nan 0.000 0.478 283 E N 4.111 124.359 120.200 0.079 0.000 2.276 283 E HA 0.182 4.533 4.350 0.001 0.000 0.193 283 E C 0.465 177.078 176.600 0.021 0.000 0.983 283 E CA 0.348 56.770 56.400 0.036 0.000 0.861 283 E CB 0.515 30.224 29.700 0.015 0.000 0.817 283 E HN 0.578 nan 8.360 nan 0.000 0.485 284 R N 0.265 120.788 120.500 0.038 0.000 2.604 284 R HA 0.451 4.792 4.340 0.001 0.000 0.270 284 R C -1.289 175.044 176.300 0.055 0.000 1.052 284 R CA -0.488 55.632 56.100 0.033 0.000 0.902 284 R CB 1.947 32.261 30.300 0.024 0.000 1.233 284 R HN -0.090 nan 8.270 nan 0.000 0.455 285 I N 3.700 124.304 120.570 0.057 0.000 2.339 285 I HA 0.361 4.531 4.170 0.001 0.000 0.290 285 I C -0.043 176.125 176.117 0.085 0.000 0.994 285 I CA -0.572 60.781 61.300 0.089 0.000 1.191 285 I CB 1.454 39.513 38.000 0.099 0.000 1.343 285 I HN 0.368 nan 8.210 nan 0.000 0.458 286 I N 6.011 126.655 120.570 0.125 0.000 2.395 286 I HA 0.187 4.358 4.170 0.001 0.000 0.289 286 I C 0.301 176.511 176.117 0.154 0.000 1.023 286 I CA -0.067 61.305 61.300 0.119 0.000 1.350 286 I CB 0.924 39.010 38.000 0.144 0.000 1.409 286 I HN 0.619 nan 8.210 nan 0.000 0.507 287 E N 7.826 128.028 120.200 0.004 0.000 2.255 287 E HA 0.354 4.705 4.350 0.001 0.000 0.245 287 E C -0.646 175.889 176.600 -0.110 0.000 0.909 287 E CA -0.613 55.637 56.400 -0.250 0.000 0.747 287 E CB 0.966 30.401 29.700 -0.441 0.000 1.215 287 E HN 0.565 nan 8.360 nan 0.000 0.424 288 I N 0.009 120.634 120.570 0.092 0.000 2.970 288 I HA 0.404 4.575 4.170 0.001 0.000 0.310 288 I C -0.233 175.918 176.117 0.057 0.000 1.010 288 I CA -0.670 60.714 61.300 0.139 0.000 1.228 288 I CB 0.999 39.180 38.000 0.301 0.000 1.433 288 I HN 0.195 nan 8.210 nan 0.000 0.573 289 D N 4.831 125.261 120.400 0.050 0.000 2.411 289 D HA 0.363 5.004 4.640 0.001 0.000 0.225 289 D C -0.248 176.046 176.300 -0.011 0.000 1.156 289 D CA -0.017 53.984 54.000 0.002 0.000 0.874 289 D CB 1.253 42.052 40.800 -0.001 0.000 1.034 289 D HN 0.418 nan 8.370 nan 0.000 0.502 290 L N 2.460 123.679 121.223 -0.006 0.000 2.397 290 L HA 0.068 4.409 4.340 0.001 0.000 0.271 290 L C 1.020 177.866 176.870 -0.040 0.000 1.148 290 L CA -0.646 54.176 54.840 -0.029 0.000 0.825 290 L CB 0.566 42.621 42.059 -0.008 0.000 1.117 290 L HN 0.354 nan 8.230 nan 0.000 0.456 291 D N 1.832 122.196 120.400 -0.061 0.000 2.398 291 D HA 0.215 4.856 4.640 0.001 0.000 0.247 291 D C 1.021 177.312 176.300 -0.016 0.000 1.227 291 D CA 0.016 53.991 54.000 -0.042 0.000 0.980 291 D CB 0.645 41.411 40.800 -0.057 0.000 1.106 291 D HN 0.425 nan 8.370 nan 0.000 0.493 292 K N 0.283 120.678 120.400 -0.008 0.000 2.032 292 K HA -0.181 4.140 4.320 0.001 0.000 0.209 292 K C 1.621 178.231 176.600 0.016 0.000 1.048 292 K CA 2.214 58.505 56.287 0.006 0.000 0.927 292 K CB -1.280 31.222 32.500 0.004 0.000 0.712 292 K HN 0.606 nan 8.250 nan 0.000 0.441 293 D N 0.144 120.550 120.400 0.010 0.000 2.117 293 D HA -0.082 4.559 4.640 0.001 0.000 0.198 293 D C 2.009 178.330 176.300 0.035 0.000 0.982 293 D CA 1.286 55.298 54.000 0.019 0.000 0.828 293 D CB -0.211 40.596 40.800 0.011 0.000 0.967 293 D HN 0.711 nan 8.370 nan 0.000 0.464 294 E N 0.573 120.789 120.200 0.026 0.000 2.038 294 E HA -0.231 4.119 4.350 0.001 0.000 0.195 294 E C 1.920 178.581 176.600 0.101 0.000 1.000 294 E CA 1.173 57.604 56.400 0.052 0.000 0.803 294 E CB 0.004 29.707 29.700 0.006 0.000 0.750 294 E HN -0.033 nan 8.360 nan 0.000 0.448 295 K N 1.188 121.632 120.400 0.072 0.000 2.074 295 K HA -0.173 4.148 4.320 0.001 0.000 0.209 295 K C 1.821 178.507 176.600 0.144 0.000 1.048 295 K CA 1.698 58.047 56.287 0.103 0.000 0.926 295 K CB -0.562 31.972 32.500 0.057 0.000 0.713 295 K HN 0.146 nan 8.250 nan 0.000 0.444 296 A N 0.364 123.241 122.820 0.094 0.000 1.873 296 A HA -0.187 4.134 4.320 0.001 0.000 0.215 296 A C 2.131 179.765 177.584 0.083 0.000 1.186 296 A CA 1.730 53.814 52.037 0.078 0.000 0.616 296 A CB -0.563 18.465 19.000 0.047 0.000 0.823 296 A HN 0.532 nan 8.150 nan 0.000 0.442 297 Q N -1.816 118.037 119.800 0.088 0.000 2.124 297 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 297 Q C 1.878 177.931 176.000 0.087 0.000 0.977 297 Q CA 1.577 57.424 55.803 0.074 0.000 0.850 297 Q CB -0.307 28.476 28.738 0.075 0.000 0.901 297 Q HN 0.739 nan 8.270 nan 0.000 0.429 298 F N 1.915 121.864 119.950 -0.003 0.000 2.102 298 F HA -0.234 4.294 4.527 0.001 0.000 0.298 298 F C 1.572 177.361 175.800 -0.018 0.000 1.105 298 F CA 1.550 59.537 58.000 -0.021 0.000 1.239 298 F CB 0.007 38.991 39.000 -0.027 0.000 0.991 298 F HN 0.018 nan 8.300 nan 0.000 0.474 299 D N 0.678 121.184 120.400 0.177 0.000 2.117 299 D HA -0.176 4.464 4.640 0.001 0.000 0.197 299 D C 2.448 178.725 176.300 -0.039 0.000 0.987 299 D CA 2.035 56.079 54.000 0.074 0.000 0.829 299 D CB -0.588 40.281 40.800 0.115 0.000 0.961 299 D HN 0.418 nan 8.370 nan 0.000 0.460 300 K N 0.846 121.229 120.400 -0.028 0.000 2.057 300 K HA -0.113 4.208 4.320 0.001 0.000 0.207 300 K C 2.279 178.820 176.600 -0.098 0.000 1.049 300 K CA 1.719 57.978 56.287 -0.047 0.000 0.931 300 K CB -1.192 31.293 32.500 -0.024 0.000 0.714 300 K HN 0.137 nan 8.250 nan 0.000 0.440 301 S N 0.074 115.683 115.700 -0.151 0.000 2.356 301 S HA -0.121 4.350 4.470 0.001 0.000 0.223 301 S C 2.114 176.556 174.600 -0.263 0.000 1.032 301 S CA 1.457 59.532 58.200 -0.208 0.000 1.005 301 S CB -0.404 62.638 63.200 -0.263 0.000 0.867 301 S HN 0.357 nan 8.310 nan 0.000 0.449 302 V N 2.131 121.825 119.914 -0.366 0.000 2.392 302 V HA -0.172 3.949 4.120 0.001 0.000 0.249 302 V C 2.788 178.777 176.094 -0.175 0.000 1.059 302 V CA 1.813 63.931 62.300 -0.303 0.000 1.051 302 V CB -1.302 30.341 31.823 -0.299 0.000 0.658 302 V HN 0.611 nan 8.190 nan 0.000 0.455 303 A N -0.705 122.038 122.820 -0.129 0.000 1.898 303 A HA -0.214 4.107 4.320 0.001 0.000 0.216 303 A C 2.559 180.084 177.584 -0.099 0.000 1.181 303 A CA 2.033 54.016 52.037 -0.091 0.000 0.620 303 A CB -0.771 18.193 19.000 -0.060 0.000 0.819 303 A HN 0.496 nan 8.150 nan 0.000 0.442 304 S N -0.481 115.158 115.700 -0.102 0.000 2.383 304 S HA -0.135 4.335 4.470 0.001 0.000 0.229 304 S C 1.867 176.399 174.600 -0.112 0.000 1.030 304 S CA 1.767 59.911 58.200 -0.093 0.000 1.002 304 S CB -0.466 62.685 63.200 -0.083 0.000 0.829 304 S HN 0.295 nan 8.310 nan 0.000 0.467 305 V N 2.033 121.861 119.914 -0.143 0.000 2.453 305 V HA -0.042 4.079 4.120 0.001 0.000 0.247 305 V C 2.890 178.857 176.094 -0.212 0.000 1.048 305 V CA 1.481 63.681 62.300 -0.167 0.000 1.049 305 V CB -1.376 30.340 31.823 -0.177 0.000 0.672 305 V HN 0.611 nan 8.190 nan 0.000 0.457 306 A N 0.786 123.488 122.820 -0.197 0.000 1.940 306 A HA -0.144 4.177 4.320 0.001 0.000 0.219 306 A C 2.412 179.886 177.584 -0.182 0.000 1.176 306 A CA 2.075 53.987 52.037 -0.208 0.000 0.631 306 A CB -1.180 17.735 19.000 -0.141 0.000 0.814 306 A HN 0.526 nan 8.150 nan 0.000 0.446 307 G N -0.349 108.372 108.800 -0.131 0.000 2.418 307 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 307 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 307 G C 1.560 176.400 174.900 -0.100 0.000 1.158 307 G CA 1.000 46.042 45.100 -0.097 0.000 0.771 307 G HN 0.431 nan 8.290 nan 0.000 0.545 308 L N 0.041 121.195 121.223 -0.115 0.000 2.046 308 L HA -0.119 4.222 4.340 0.001 0.000 0.208 308 L C 3.001 179.795 176.870 -0.125 0.000 1.077 308 L CA 0.848 55.631 54.840 -0.094 0.000 0.747 308 L CB -0.384 41.626 42.059 -0.083 0.000 0.896 308 L HN 0.256 nan 8.230 nan 0.000 0.432 309 C N -0.728 118.408 119.300 -0.274 0.000 2.435 309 C HA -0.091 4.370 4.460 0.001 0.000 0.279 309 C C 2.708 177.565 174.990 -0.221 0.000 1.321 309 C CA 0.275 59.009 59.018 -0.473 0.000 1.752 309 C CB -0.660 26.418 27.740 -1.104 0.000 1.959 309 C HN 0.481 nan 8.230 nan 0.000 0.500 310 E N 1.124 121.231 120.200 -0.154 0.000 2.047 310 E HA -0.101 4.250 4.350 0.001 0.000 0.191 310 E C 2.451 179.050 176.600 -0.002 0.000 0.987 310 E CA 1.404 57.771 56.400 -0.055 0.000 0.799 310 E CB -0.648 29.020 29.700 -0.054 0.000 0.752 310 E HN 0.616 nan 8.360 nan 0.000 0.449 311 A N 0.875 123.689 122.820 -0.011 0.000 1.986 311 A HA -0.234 4.087 4.320 0.001 0.000 0.220 311 A C 2.586 180.203 177.584 0.054 0.000 1.171 311 A CA 1.649 53.696 52.037 0.016 0.000 0.640 311 A CB -0.907 18.097 19.000 0.007 0.000 0.811 311 A HN 0.345 nan 8.150 nan 0.000 0.451 312 C N -0.949 118.400 119.300 0.082 0.000 2.466 312 C HA 0.053 4.514 4.460 0.001 0.000 0.278 312 C C 2.516 177.610 174.990 0.174 0.000 1.288 312 C CA 0.639 59.751 59.018 0.157 0.000 1.722 312 C CB -1.172 26.728 27.740 0.266 0.000 2.017 312 C HN 0.633 nan 8.230 nan 0.000 0.488 313 I N 1.486 122.162 120.570 0.177 0.000 2.286 313 I HA -0.113 4.058 4.170 0.001 0.000 0.248 313 I C 2.709 178.887 176.117 0.103 0.000 1.115 313 I CA 1.771 63.167 61.300 0.159 0.000 1.392 313 I CB -0.984 37.111 38.000 0.159 0.000 1.065 313 I HN 0.457 nan 8.210 nan 0.000 0.418 314 G N 1.252 110.099 108.800 0.079 0.000 2.422 314 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 314 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 314 G C 1.666 176.603 174.900 0.061 0.000 1.146 314 G CA 0.498 45.633 45.100 0.058 0.000 0.769 314 G HN 0.306 nan 8.290 nan 0.000 0.547 315 I N 0.505 121.120 120.570 0.075 0.000 2.333 315 I HA 0.117 4.288 4.170 0.001 0.000 0.246 315 I C 1.546 177.714 176.117 0.085 0.000 1.106 315 I CA 0.892 62.237 61.300 0.074 0.000 1.411 315 I CB 0.004 38.051 38.000 0.079 0.000 1.082 315 I HN 0.206 nan 8.210 nan 0.000 0.420 316 A N 0.992 123.882 122.820 0.116 0.000 2.943 316 A HA 0.483 4.803 4.320 0.001 0.000 0.327 316 A C -2.020 175.640 177.584 0.126 0.000 1.141 316 A CA -1.026 51.092 52.037 0.136 0.000 0.773 316 A CB 0.045 19.179 19.000 0.223 0.000 1.143 316 A HN -0.038 nan 8.150 nan 0.000 0.463 317 P HA -0.168 nan 4.420 nan 0.000 0.223 317 P C 1.827 179.166 177.300 0.066 0.000 1.144 317 P CA 1.607 64.751 63.100 0.074 0.000 0.783 317 P CB 0.316 32.049 31.700 0.055 0.000 0.771 318 S N -0.890 114.858 115.700 0.079 0.000 2.399 318 S HA -0.192 4.279 4.470 0.001 0.000 0.235 318 S C 0.968 175.585 174.600 0.028 0.000 1.063 318 S CA 1.074 59.322 58.200 0.081 0.000 1.070 318 S CB -0.985 62.314 63.200 0.165 0.000 0.904 318 S HN -0.010 nan 8.310 nan 0.000 0.456 319 L N 0.000 121.226 121.223 0.005 0.000 2.949 319 L HA 0.000 4.341 4.340 0.001 0.000 0.249 319 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 319 L CB 0.000 41.962 42.059 -0.162 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502