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 2onk_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRLLFSALLA LLSSIILLFV LLPVAATVTL QLFNFDEFLK AASDPAVWKV DATA SEQUENCE VLTTYYAALI STLIAVIFGT PLAYILARKS FPGKSVVEGI VDLPVVIPHT DATA SEQUENCE VAGIALLVVF GSSGLIGSFS PLKFVDALPG IVVAMLFVSV PIYINQAKEG DATA SEQUENCE FASVDVRLEH VARTLGSSPL RVFFTVSLPL SVRHIVAGAI MSWARGISEF DATA SEQUENCE GAVVVIAYYP MIAPTLIYER YLSEGLSAAM PVAAILILLS LAVFVALRII DATA SEQUENCE VG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 R N 0.527 121.061 120.500 0.057 0.000 2.193 2 R HA 0.256 4.596 4.340 -0.000 0.000 0.213 2 R C 1.679 178.046 176.300 0.112 0.000 1.055 2 R CA 1.230 57.386 56.100 0.095 0.000 0.995 2 R CB -0.187 30.159 30.300 0.077 0.000 0.893 2 R HN 0.384 nan 8.270 nan 0.000 0.459 3 L N 0.632 121.896 121.223 0.068 0.000 2.265 3 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 3 L C 2.030 178.928 176.870 0.047 0.000 1.117 3 L CA 0.979 55.847 54.840 0.047 0.000 0.782 3 L CB -0.310 41.765 42.059 0.028 0.000 0.914 3 L HN 0.257 nan 8.230 nan 0.000 0.441 4 L N -1.453 119.811 121.223 0.069 0.000 2.056 4 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 4 L C 2.480 179.408 176.870 0.098 0.000 1.078 4 L CA 1.304 56.185 54.840 0.068 0.000 0.749 4 L CB -0.501 41.601 42.059 0.072 0.000 0.901 4 L HN 0.220 nan 8.230 nan 0.000 0.433 5 F N -0.132 119.817 119.950 -0.002 0.000 2.270 5 F HA -0.099 4.428 4.527 -0.000 0.000 0.295 5 F C 2.735 178.534 175.800 -0.002 0.000 1.087 5 F CA 1.227 59.225 58.000 -0.002 0.000 1.365 5 F CB -0.150 38.849 39.000 -0.002 0.000 1.056 5 F HN -0.106 nan 8.300 nan 0.000 0.506 6 S N -0.282 115.407 115.700 -0.019 0.000 2.447 6 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 6 S C 2.043 176.560 174.600 -0.138 0.000 1.006 6 S CA 1.059 59.197 58.200 -0.103 0.000 0.957 6 S CB -0.510 62.700 63.200 0.017 0.000 0.773 6 S HN 0.479 nan 8.310 nan 0.000 0.507 7 A N 0.677 123.439 122.820 -0.096 0.000 1.956 7 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 7 A C 1.932 179.450 177.584 -0.109 0.000 1.188 7 A CA 0.669 52.658 52.037 -0.079 0.000 0.675 7 A CB -0.705 18.274 19.000 -0.035 0.000 0.845 7 A HN 0.505 nan 8.150 nan 0.000 0.455 8 L N 0.303 121.449 121.223 -0.128 0.000 2.013 8 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 8 L C 2.233 178.990 176.870 -0.188 0.000 1.073 8 L CA 1.920 56.684 54.840 -0.127 0.000 0.753 8 L CB -0.410 41.587 42.059 -0.102 0.000 0.890 8 L HN 0.406 nan 8.230 nan 0.000 0.432 9 L N -0.900 120.123 121.223 -0.334 0.000 2.027 9 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 9 L C 2.713 179.478 176.870 -0.176 0.000 1.074 9 L CA 1.188 55.843 54.840 -0.308 0.000 0.745 9 L CB -1.020 40.758 42.059 -0.468 0.000 0.898 9 L HN 0.402 nan 8.230 nan 0.000 0.433 10 A N -0.001 122.726 122.820 -0.154 0.000 1.902 10 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 10 A C 2.197 179.740 177.584 -0.067 0.000 1.181 10 A CA 1.684 53.666 52.037 -0.092 0.000 0.623 10 A CB -0.624 18.332 19.000 -0.074 0.000 0.818 10 A HN 0.319 nan 8.150 nan 0.000 0.443 11 L N -0.140 121.041 121.223 -0.069 0.000 1.973 11 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 11 L C 2.363 179.207 176.870 -0.044 0.000 1.073 11 L CA 1.768 56.580 54.840 -0.047 0.000 0.746 11 L CB -0.622 41.412 42.059 -0.043 0.000 0.891 11 L HN 0.407 nan 8.230 nan 0.000 0.433 12 L N -0.398 120.791 121.223 -0.057 0.000 2.051 12 L HA -0.288 4.052 4.340 -0.000 0.000 0.214 12 L C 2.640 179.485 176.870 -0.042 0.000 1.076 12 L CA 1.887 56.697 54.840 -0.050 0.000 0.758 12 L CB -0.979 41.044 42.059 -0.060 0.000 0.890 12 L HN 0.574 nan 8.230 nan 0.000 0.433 13 S N -1.042 114.630 115.700 -0.048 0.000 2.406 13 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 13 S C 1.980 176.571 174.600 -0.015 0.000 1.020 13 S CA 0.913 59.094 58.200 -0.032 0.000 0.965 13 S CB -0.468 62.708 63.200 -0.041 0.000 0.798 13 S HN 0.541 nan 8.310 nan 0.000 0.488 14 S N 1.418 117.108 115.700 -0.017 0.000 2.515 14 S HA 0.138 4.608 4.470 -0.000 0.000 0.231 14 S C 1.615 176.221 174.600 0.010 0.000 0.987 14 S CA 0.164 58.361 58.200 -0.004 0.000 0.936 14 S CB -0.545 62.649 63.200 -0.010 0.000 0.766 14 S HN 0.378 nan 8.310 nan 0.000 0.528 15 I N 2.387 122.961 120.570 0.008 0.000 2.185 15 I HA -0.008 4.162 4.170 -0.000 0.000 0.235 15 I C 2.202 178.357 176.117 0.065 0.000 1.069 15 I CA 0.825 62.139 61.300 0.023 0.000 1.354 15 I CB -1.454 36.544 38.000 -0.004 0.000 1.093 15 I HN 0.255 nan 8.210 nan 0.000 0.411 16 I N 0.684 121.283 120.570 0.048 0.000 2.502 16 I HA -0.246 3.924 4.170 -0.000 0.000 0.258 16 I C 2.479 178.684 176.117 0.147 0.000 1.172 16 I CA 1.315 62.682 61.300 0.110 0.000 1.430 16 I CB -1.177 36.853 38.000 0.049 0.000 1.086 16 I HN 0.144 nan 8.210 nan 0.000 0.440 17 L N -0.390 120.879 121.223 0.078 0.000 2.109 17 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 17 L C 2.482 179.384 176.870 0.052 0.000 1.086 17 L CA 1.167 56.039 54.840 0.053 0.000 0.760 17 L CB -0.326 41.747 42.059 0.025 0.000 0.910 17 L HN 0.270 nan 8.230 nan 0.000 0.437 18 L N -1.649 119.612 121.223 0.064 0.000 2.072 18 L HA -0.212 4.128 4.340 -0.000 0.000 0.205 18 L C 2.532 179.438 176.870 0.060 0.000 1.079 18 L CA 0.959 55.827 54.840 0.047 0.000 0.752 18 L CB -0.565 41.522 42.059 0.047 0.000 0.906 18 L HN 0.181 nan 8.230 nan 0.000 0.436 19 F N 0.850 120.787 119.950 -0.022 0.000 2.065 19 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 19 F C 2.186 177.970 175.800 -0.026 0.000 1.112 19 F CA 1.802 59.788 58.000 -0.023 0.000 1.212 19 F CB -0.377 38.610 39.000 -0.022 0.000 0.975 19 F HN -0.246 nan 8.300 nan 0.000 0.476 20 V N 0.492 120.351 119.914 -0.091 0.000 2.871 20 V HA -0.193 3.926 4.120 -0.000 0.000 0.256 20 V C 2.316 178.311 176.094 -0.166 0.000 1.082 20 V CA 1.212 63.395 62.300 -0.195 0.000 1.105 20 V CB -0.127 31.687 31.823 -0.015 0.000 0.713 20 V HN 0.445 nan 8.190 nan 0.000 0.473 21 L N -1.093 120.068 121.223 -0.104 0.000 2.121 21 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 21 L C 2.305 179.114 176.870 -0.102 0.000 1.077 21 L CA 1.254 56.045 54.840 -0.082 0.000 0.766 21 L CB -0.234 41.802 42.059 -0.039 0.000 0.931 21 L HN 0.245 nan 8.230 nan 0.000 0.452 22 L N 0.573 121.737 121.223 -0.098 0.000 1.980 22 L HA -0.270 4.070 4.340 -0.000 0.000 0.232 22 L C -0.229 176.568 176.870 -0.122 0.000 1.092 22 L CA 2.611 57.394 54.840 -0.095 0.000 0.808 22 L CB -1.889 40.123 42.059 -0.079 0.000 0.908 22 L HN 0.226 nan 8.230 nan 0.000 0.442 23 P HA -0.194 nan 4.420 nan 0.000 0.205 23 P C 1.762 178.981 177.300 -0.135 0.000 1.164 23 P CA 2.382 65.382 63.100 -0.166 0.000 0.938 23 P CB -0.355 31.206 31.700 -0.232 0.000 0.777 24 V N 0.988 120.818 119.914 -0.140 0.000 2.252 24 V HA -0.353 3.767 4.120 -0.000 0.000 0.255 24 V C 2.893 178.937 176.094 -0.084 0.000 1.071 24 V CA 2.951 65.189 62.300 -0.104 0.000 1.050 24 V CB -2.166 29.601 31.823 -0.095 0.000 0.654 24 V HN 0.245 nan 8.190 nan 0.000 0.448 25 A N 0.131 122.902 122.820 -0.081 0.000 1.834 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 25 A C 2.497 180.033 177.584 -0.080 0.000 1.203 25 A CA 3.064 55.061 52.037 -0.067 0.000 0.621 25 A CB -1.317 17.648 19.000 -0.059 0.000 0.841 25 A HN 0.745 nan 8.150 nan 0.000 0.446 26 A N -0.631 122.134 122.820 -0.091 0.000 1.870 26 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 26 A C 2.566 180.074 177.584 -0.126 0.000 1.224 26 A CA 3.924 55.895 52.037 -0.111 0.000 0.650 26 A CB -1.885 17.050 19.000 -0.108 0.000 0.836 26 A HN 1.178 nan 8.150 nan 0.000 0.454 27 T N -1.794 112.694 114.554 -0.111 0.000 2.685 27 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 27 T C 1.625 176.263 174.700 -0.103 0.000 1.034 27 T CA 2.411 64.450 62.100 -0.102 0.000 1.149 27 T CB -0.913 67.905 68.868 -0.084 0.000 0.860 27 T HN 0.213 nan 8.240 nan 0.000 0.449 28 V N 1.366 121.223 119.914 -0.096 0.000 2.548 28 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 28 V C 2.979 178.989 176.094 -0.139 0.000 1.055 28 V CA 1.953 64.186 62.300 -0.112 0.000 1.065 28 V CB -1.294 30.484 31.823 -0.076 0.000 0.681 28 V HN 0.586 nan 8.190 nan 0.000 0.462 29 T N 1.248 115.729 114.554 -0.122 0.000 2.569 29 T HA -0.169 4.181 4.350 -0.000 0.000 0.263 29 T C 1.876 176.472 174.700 -0.173 0.000 1.074 29 T CA 1.788 63.818 62.100 -0.117 0.000 1.176 29 T CB -0.475 68.316 68.868 -0.129 0.000 0.863 29 T HN 0.321 nan 8.240 nan 0.000 0.410 30 L N 1.270 122.310 121.223 -0.305 0.000 2.357 30 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 30 L C 2.369 179.144 176.870 -0.159 0.000 1.123 30 L CA 0.864 55.436 54.840 -0.447 0.000 0.782 30 L CB -0.731 41.104 42.059 -0.373 0.000 0.910 30 L HN 0.238 nan 8.230 nan 0.000 0.442 31 Q N -0.043 119.686 119.800 -0.118 0.000 2.491 31 Q HA 0.033 4.373 4.340 -0.000 0.000 0.214 31 Q C 1.901 177.915 176.000 0.023 0.000 0.970 31 Q CA 0.736 56.477 55.803 -0.105 0.000 0.960 31 Q CB 0.089 28.605 28.738 -0.370 0.000 0.996 31 Q HN 0.610 nan 8.270 nan 0.000 0.524 32 L N -1.932 119.415 121.223 0.206 0.000 2.269 32 L HA 0.041 4.381 4.340 -0.000 0.000 0.200 32 L C 1.416 178.554 176.870 0.448 0.000 1.069 32 L CA 0.222 55.294 54.840 0.388 0.000 0.804 32 L CB -0.370 41.899 42.059 0.350 0.000 0.987 32 L HN 0.059 nan 8.230 nan 0.000 0.468 33 F N 1.024 121.017 119.950 0.072 0.000 2.346 33 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 33 F C 0.708 176.559 175.800 0.085 0.000 1.070 33 F CA 0.939 58.976 58.000 0.061 0.000 1.407 33 F CB -0.948 38.073 39.000 0.035 0.000 1.072 33 F HN 0.218 nan 8.300 nan 0.000 0.543 34 N N -1.878 117.006 118.700 0.307 0.000 2.628 34 N HA 0.078 4.818 4.740 -0.000 0.000 0.299 34 N C 0.660 176.318 175.510 0.247 0.000 1.834 34 N CA -0.136 53.047 53.050 0.222 0.000 0.871 34 N CB -0.244 38.340 38.487 0.162 0.000 1.377 34 N HN -0.103 nan 8.380 nan 0.000 0.493 35 F N 1.262 121.304 119.950 0.152 0.000 2.307 35 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 35 F C 1.615 177.539 175.800 0.207 0.000 1.076 35 F CA 1.530 59.646 58.000 0.194 0.000 1.383 35 F CB 0.256 39.337 39.000 0.134 0.000 1.055 35 F HN 0.273 nan 8.300 nan 0.000 0.526 36 D N 0.109 120.651 120.400 0.237 0.000 2.077 36 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 36 D C 2.048 178.384 176.300 0.060 0.000 0.986 36 D CA 1.669 55.755 54.000 0.143 0.000 0.829 36 D CB -0.414 40.459 40.800 0.121 0.000 0.983 36 D HN 0.444 nan 8.370 nan 0.000 0.453 37 E N 0.344 120.584 120.200 0.067 0.000 2.058 37 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 37 E C 2.094 178.681 176.600 -0.023 0.000 0.997 37 E CA 0.562 56.978 56.400 0.027 0.000 0.801 37 E CB -0.357 29.372 29.700 0.049 0.000 0.746 37 E HN 0.188 nan 8.360 nan 0.000 0.450 38 F N 1.932 121.795 119.950 -0.145 0.000 2.063 38 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 38 F C 2.058 177.698 175.800 -0.266 0.000 1.109 38 F CA 1.506 59.364 58.000 -0.237 0.000 1.212 38 F CB -0.338 38.433 39.000 -0.382 0.000 0.973 38 F HN -0.083 nan 8.300 nan 0.000 0.480 39 L N 0.049 121.042 121.223 -0.383 0.000 2.012 39 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 39 L C 2.612 179.349 176.870 -0.221 0.000 1.073 39 L CA 1.773 56.417 54.840 -0.328 0.000 0.748 39 L CB -0.674 41.324 42.059 -0.102 0.000 0.891 39 L HN 0.110 nan 8.230 nan 0.000 0.431 40 K N -0.276 120.042 120.400 -0.136 0.000 2.009 40 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 40 K C 2.194 178.717 176.600 -0.127 0.000 1.049 40 K CA 1.508 57.744 56.287 -0.086 0.000 0.929 40 K CB -0.340 32.131 32.500 -0.047 0.000 0.714 40 K HN 0.312 nan 8.250 nan 0.000 0.440 41 A N 1.657 124.360 122.820 -0.196 0.000 1.873 41 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 41 A C 2.411 179.823 177.584 -0.286 0.000 1.193 41 A CA 2.248 54.142 52.037 -0.238 0.000 0.629 41 A CB -0.935 17.900 19.000 -0.275 0.000 0.826 41 A HN 0.389 nan 8.150 nan 0.000 0.447 42 A N -0.240 122.347 122.820 -0.388 0.000 1.986 42 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 42 A C 2.354 180.042 177.584 0.173 0.000 1.171 42 A CA 2.439 54.340 52.037 -0.226 0.000 0.640 42 A CB -0.779 17.993 19.000 -0.381 0.000 0.811 42 A HN 0.723 nan 8.150 nan 0.000 0.451 43 S N -0.428 115.313 115.700 0.068 0.000 2.458 43 S HA 0.002 4.472 4.470 -0.000 0.000 0.223 43 S C 0.727 175.431 174.600 0.175 0.000 1.019 43 S CA 0.139 58.431 58.200 0.152 0.000 0.937 43 S CB -0.319 62.910 63.200 0.048 0.000 0.788 43 S HN 0.576 nan 8.310 nan 0.000 0.511 44 D N 4.488 124.918 120.400 0.049 0.000 2.518 44 D HA -0.000 4.640 4.640 -0.000 0.000 0.270 44 D C -1.344 175.001 176.300 0.075 0.000 1.338 44 D CA -1.242 52.765 54.000 0.011 0.000 0.983 44 D CB 0.820 41.569 40.800 -0.084 0.000 1.126 44 D HN 0.162 nan 8.370 nan 0.000 0.543 45 P HA -0.118 nan 4.420 nan 0.000 0.231 45 P C 0.905 178.276 177.300 0.118 0.000 1.158 45 P CA 0.506 63.739 63.100 0.222 0.000 0.763 45 P CB 0.268 32.050 31.700 0.137 0.000 0.805 46 A N 0.175 123.016 122.820 0.035 0.000 1.897 46 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 46 A C 2.420 179.979 177.584 -0.042 0.000 1.181 46 A CA 1.319 53.364 52.037 0.013 0.000 0.620 46 A CB -1.469 17.533 19.000 0.003 0.000 0.821 46 A HN 0.052 nan 8.150 nan 0.000 0.443 47 V N -1.648 118.169 119.914 -0.162 0.000 2.255 47 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 47 V C 2.309 178.191 176.094 -0.354 0.000 1.051 47 V CA 2.048 64.140 62.300 -0.346 0.000 1.018 47 V CB -1.162 30.287 31.823 -0.623 0.000 0.641 47 V HN 0.816 nan 8.190 nan 0.000 0.445 48 W N 0.233 121.492 121.300 -0.068 0.000 2.350 48 W HA -0.149 4.511 4.660 -0.000 0.000 0.289 48 W C 2.524 179.007 176.519 -0.060 0.000 1.215 48 W CA 1.142 58.441 57.345 -0.077 0.000 1.236 48 W CB -0.321 29.100 29.460 -0.065 0.000 1.130 48 W HN 0.150 nan 8.180 nan 0.000 0.541 49 K N -0.053 120.429 120.400 0.138 0.000 2.057 49 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 49 K C 1.777 178.412 176.600 0.059 0.000 1.049 49 K CA 1.708 58.051 56.287 0.094 0.000 0.931 49 K CB -0.684 31.863 32.500 0.079 0.000 0.714 49 K HN 0.055 nan 8.250 nan 0.000 0.440 50 V N 0.954 120.875 119.914 0.012 0.000 2.270 50 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 50 V C 2.316 178.385 176.094 -0.042 0.000 1.043 50 V CA 1.422 63.715 62.300 -0.011 0.000 1.014 50 V CB -0.443 31.347 31.823 -0.055 0.000 0.645 50 V HN 0.059 nan 8.190 nan 0.000 0.447 51 V N 0.188 120.026 119.914 -0.126 0.000 2.277 51 V HA -0.337 3.783 4.120 -0.000 0.000 0.253 51 V C 2.361 178.337 176.094 -0.197 0.000 1.067 51 V CA 2.415 64.564 62.300 -0.252 0.000 1.047 51 V CB -0.624 31.019 31.823 -0.300 0.000 0.649 51 V HN 0.452 nan 8.190 nan 0.000 0.447 52 L N -0.620 120.595 121.223 -0.014 0.000 2.027 52 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 52 L C 2.624 179.602 176.870 0.181 0.000 1.074 52 L CA 2.091 56.988 54.840 0.095 0.000 0.745 52 L CB -1.315 40.803 42.059 0.099 0.000 0.898 52 L HN 0.383 nan 8.230 nan 0.000 0.433 53 T N -0.886 113.749 114.554 0.136 0.000 2.720 53 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 53 T C 1.845 176.667 174.700 0.204 0.000 1.037 53 T CA 1.894 64.105 62.100 0.185 0.000 1.144 53 T CB -0.433 68.510 68.868 0.126 0.000 0.864 53 T HN 0.367 nan 8.240 nan 0.000 0.444 54 T N 1.451 116.091 114.554 0.144 0.000 2.520 54 T HA -0.139 4.211 4.350 -0.000 0.000 0.258 54 T C 1.689 176.543 174.700 0.256 0.000 1.125 54 T CA 1.460 63.649 62.100 0.148 0.000 1.206 54 T CB -0.771 68.172 68.868 0.124 0.000 0.864 54 T HN 0.259 nan 8.240 nan 0.000 0.400 55 Y N 0.500 120.840 120.300 0.068 0.000 2.096 55 Y HA -0.206 4.344 4.550 -0.000 0.000 0.278 55 Y C 2.360 178.481 175.900 0.368 0.000 1.192 55 Y CA 0.884 59.104 58.100 0.200 0.000 1.143 55 Y CB -1.354 37.343 38.460 0.396 0.000 0.963 55 Y HN 0.371 nan 8.280 nan 0.000 0.505 56 Y N 0.025 120.546 120.300 0.370 0.000 2.242 56 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 56 Y C 2.371 178.390 175.900 0.198 0.000 1.137 56 Y CA 1.190 59.449 58.100 0.265 0.000 1.181 56 Y CB -0.573 37.996 38.460 0.183 0.000 0.989 56 Y HN 0.030 nan 8.280 nan 0.000 0.527 57 A N 0.472 123.331 122.820 0.066 0.000 1.898 57 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 57 A C 2.400 179.943 177.584 -0.068 0.000 1.181 57 A CA 1.646 53.644 52.037 -0.065 0.000 0.620 57 A CB -1.431 17.591 19.000 0.037 0.000 0.819 57 A HN 0.567 nan 8.150 nan 0.000 0.442 58 A N -0.605 122.200 122.820 -0.024 0.000 1.969 58 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 58 A C 2.131 179.797 177.584 0.137 0.000 1.169 58 A CA 1.433 53.427 52.037 -0.073 0.000 0.635 58 A CB -0.541 18.230 19.000 -0.382 0.000 0.810 58 A HN 0.584 nan 8.150 nan 0.000 0.445 59 L N -0.517 120.886 121.223 0.299 0.000 2.201 59 L HA -0.059 4.280 4.340 -0.000 0.000 0.212 59 L C 2.139 179.040 176.870 0.053 0.000 1.105 59 L CA 1.164 56.201 54.840 0.328 0.000 0.775 59 L CB -0.145 42.072 42.059 0.263 0.000 0.913 59 L HN 0.424 nan 8.230 nan 0.000 0.440 60 I N -1.183 119.334 120.570 -0.087 0.000 2.333 60 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 60 I C 2.671 178.761 176.117 -0.044 0.000 1.106 60 I CA 1.112 62.344 61.300 -0.114 0.000 1.411 60 I CB -0.430 37.444 38.000 -0.211 0.000 1.082 60 I HN 0.399 nan 8.210 nan 0.000 0.420 61 S N 0.307 115.990 115.700 -0.030 0.000 2.370 61 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 61 S C 2.023 176.616 174.600 -0.011 0.000 1.033 61 S CA 1.994 60.182 58.200 -0.020 0.000 1.011 61 S CB -0.965 62.225 63.200 -0.017 0.000 0.852 61 S HN 0.351 nan 8.310 nan 0.000 0.457 62 T N 3.346 117.913 114.554 0.022 0.000 2.652 62 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 62 T C 1.782 176.429 174.700 -0.089 0.000 1.039 62 T CA 1.686 63.777 62.100 -0.015 0.000 1.153 62 T CB -0.651 68.265 68.868 0.079 0.000 0.863 62 T HN 0.331 nan 8.240 nan 0.000 0.428 63 L N 0.438 121.636 121.223 -0.041 0.000 2.013 63 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 63 L C 2.551 179.427 176.870 0.010 0.000 1.073 63 L CA 1.532 56.354 54.840 -0.031 0.000 0.753 63 L CB -0.816 41.243 42.059 -0.001 0.000 0.890 63 L HN 0.312 nan 8.230 nan 0.000 0.432 64 I N -0.081 120.506 120.570 0.029 0.000 2.264 64 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 64 I C 2.843 179.025 176.117 0.109 0.000 1.111 64 I CA 1.149 62.502 61.300 0.088 0.000 1.382 64 I CB -0.535 37.454 38.000 -0.018 0.000 1.060 64 I HN 0.230 nan 8.210 nan 0.000 0.418 65 A N 0.846 123.655 122.820 -0.019 0.000 1.835 65 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 65 A C 2.452 179.952 177.584 -0.140 0.000 1.199 65 A CA 1.994 53.992 52.037 -0.064 0.000 0.615 65 A CB -1.151 17.744 19.000 -0.173 0.000 0.838 65 A HN 0.185 nan 8.150 nan 0.000 0.444 66 V N 0.516 120.159 119.914 -0.452 0.000 2.231 66 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 66 V C 2.459 178.579 176.094 0.044 0.000 1.058 66 V CA 2.450 64.526 62.300 -0.373 0.000 1.022 66 V CB -0.841 30.821 31.823 -0.268 0.000 0.640 66 V HN 0.588 nan 8.190 nan 0.000 0.445 67 I N -1.604 119.015 120.570 0.082 0.000 2.335 67 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 67 I C 2.035 178.182 176.117 0.050 0.000 1.129 67 I CA 1.836 63.195 61.300 0.099 0.000 1.402 67 I CB -0.246 37.836 38.000 0.136 0.000 1.069 67 I HN 0.276 nan 8.210 nan 0.000 0.424 68 F N -0.686 119.303 119.950 0.065 0.000 2.637 68 F HA 0.254 4.781 4.527 -0.000 0.000 0.284 68 F C 2.324 178.196 175.800 0.120 0.000 1.105 68 F CA 0.475 58.523 58.000 0.081 0.000 1.356 68 F CB -0.759 38.280 39.000 0.065 0.000 1.096 68 F HN -0.127 nan 8.300 nan 0.000 0.616 69 G N -0.414 108.598 108.800 0.353 0.000 2.394 69 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 69 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 69 G C 1.687 176.830 174.900 0.405 0.000 1.165 69 G CA 1.504 46.827 45.100 0.372 0.000 0.784 69 G HN 0.225 nan 8.290 nan 0.000 0.535 70 T N 2.382 117.228 114.554 0.486 0.000 2.580 70 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 70 T C 0.285 175.165 174.700 0.301 0.000 1.063 70 T CA 1.872 64.255 62.100 0.472 0.000 1.170 70 T CB -1.085 68.062 68.868 0.464 0.000 0.863 70 T HN 0.250 nan 8.240 nan 0.000 0.418 71 P HA -0.127 nan 4.420 nan 0.000 0.218 71 P C 1.719 179.068 177.300 0.082 0.000 1.154 71 P CA 1.069 64.200 63.100 0.052 0.000 0.872 71 P CB -0.233 31.460 31.700 -0.012 0.000 0.790 72 L N -0.293 121.005 121.223 0.125 0.000 2.093 72 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 72 L C 2.470 179.406 176.870 0.111 0.000 1.085 72 L CA 1.956 56.864 54.840 0.114 0.000 0.755 72 L CB -1.556 40.583 42.059 0.133 0.000 0.904 72 L HN -0.101 nan 8.230 nan 0.000 0.435 73 A N -1.353 121.562 122.820 0.157 0.000 1.933 73 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 73 A C 2.259 179.897 177.584 0.091 0.000 1.175 73 A CA 1.836 53.971 52.037 0.163 0.000 0.628 73 A CB -1.106 18.047 19.000 0.255 0.000 0.814 73 A HN 0.622 nan 8.150 nan 0.000 0.444 74 Y N 0.543 120.692 120.300 -0.251 0.000 2.089 74 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 74 Y C 2.033 177.787 175.900 -0.244 0.000 1.139 74 Y CA 1.600 59.331 58.100 -0.614 0.000 1.123 74 Y CB -0.488 37.554 38.460 -0.697 0.000 0.980 74 Y HN 0.243 nan 8.280 nan 0.000 0.493 75 I N 0.024 120.511 120.570 -0.138 0.000 2.381 75 I HA -0.361 3.809 4.170 -0.000 0.000 0.255 75 I C 2.179 178.274 176.117 -0.037 0.000 1.140 75 I CA 1.413 62.649 61.300 -0.106 0.000 1.404 75 I CB -0.414 37.605 38.000 0.032 0.000 1.075 75 I HN 0.340 nan 8.210 nan 0.000 0.433 76 L N -0.090 121.117 121.223 -0.026 0.000 2.209 76 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 76 L C 2.737 179.554 176.870 -0.089 0.000 1.094 76 L CA 0.856 55.680 54.840 -0.026 0.000 0.790 76 L CB -0.502 41.564 42.059 0.011 0.000 0.932 76 L HN 0.172 nan 8.230 nan 0.000 0.447 77 A N -0.426 122.332 122.820 -0.102 0.000 1.970 77 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 77 A C 2.278 179.768 177.584 -0.156 0.000 1.170 77 A CA 0.844 52.827 52.037 -0.090 0.000 0.645 77 A CB -0.093 18.910 19.000 0.006 0.000 0.816 77 A HN 0.193 nan 8.150 nan 0.000 0.447 78 R N 0.422 120.752 120.500 -0.283 0.000 1.909 78 R HA 0.186 4.526 4.340 -0.000 0.000 0.181 78 R C 0.225 176.420 176.300 -0.175 0.000 1.604 78 R CA 0.217 56.145 56.100 -0.285 0.000 1.298 78 R CB -1.084 28.882 30.300 -0.557 0.000 0.937 78 R HN 0.357 nan 8.270 nan 0.000 0.490 79 K N 1.847 122.158 120.400 -0.149 0.000 2.455 79 K HA 0.013 4.333 4.320 -0.000 0.000 0.269 79 K C 0.045 176.595 176.600 -0.084 0.000 0.972 79 K CA 0.616 56.888 56.287 -0.025 0.000 0.938 79 K CB 0.235 32.802 32.500 0.112 0.000 0.931 79 K HN 0.380 nan 8.250 nan 0.000 0.507 80 S N 1.664 117.306 115.700 -0.095 0.000 2.775 80 S HA 0.506 4.975 4.470 -0.000 0.000 0.277 80 S C -0.645 173.831 174.600 -0.207 0.000 1.156 80 S CA -1.090 56.922 58.200 -0.314 0.000 1.081 80 S CB 0.039 63.116 63.200 -0.205 0.000 1.054 80 S HN 0.493 nan 8.310 nan 0.000 0.482 81 F N 1.376 121.305 119.950 -0.034 0.000 2.611 81 F HA 0.788 5.315 4.527 -0.000 0.000 0.374 81 F C -1.296 174.492 175.800 -0.021 0.000 1.110 81 F CA -2.586 55.398 58.000 -0.026 0.000 1.090 81 F CB -0.611 38.373 39.000 -0.026 0.000 1.388 81 F HN 0.286 nan 8.300 nan 0.000 0.501 82 P HA 0.017 nan 4.420 nan 0.000 0.216 82 P C 1.526 178.910 177.300 0.140 0.000 1.153 82 P CA 1.824 64.993 63.100 0.114 0.000 0.844 82 P CB -0.375 31.387 31.700 0.103 0.000 0.787 83 G N 0.727 109.731 108.800 0.341 0.000 2.418 83 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 83 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 83 G C 1.649 176.684 174.900 0.225 0.000 1.158 83 G CA 0.976 46.255 45.100 0.298 0.000 0.771 83 G HN 0.223 nan 8.290 nan 0.000 0.545 84 K N 0.020 120.501 120.400 0.135 0.000 2.248 84 K HA -0.340 3.980 4.320 -0.000 0.000 0.216 84 K C 2.712 179.289 176.600 -0.038 0.000 0.902 84 K CA 2.320 58.501 56.287 -0.177 0.000 0.975 84 K CB -0.776 31.347 32.500 -0.629 0.000 1.016 84 K HN 0.330 nan 8.250 nan 0.000 0.508 85 S N 0.065 115.730 115.700 -0.057 0.000 2.393 85 S HA -0.211 4.259 4.470 -0.000 0.000 0.234 85 S C 1.986 176.591 174.600 0.008 0.000 1.064 85 S CA 1.925 60.108 58.200 -0.028 0.000 1.088 85 S CB -0.390 62.797 63.200 -0.022 0.000 0.939 85 S HN 0.198 nan 8.310 nan 0.000 0.448 86 V N 1.085 121.022 119.914 0.037 0.000 2.239 86 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 86 V C 2.328 178.458 176.094 0.060 0.000 1.038 86 V CA 1.522 63.850 62.300 0.047 0.000 1.002 86 V CB -0.733 31.124 31.823 0.058 0.000 0.641 86 V HN 0.371 nan 8.190 nan 0.000 0.449 87 V N 0.173 120.149 119.914 0.104 0.000 2.317 87 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 87 V C 2.390 178.528 176.094 0.074 0.000 1.065 87 V CA 2.411 64.781 62.300 0.116 0.000 1.049 87 V CB -0.830 31.129 31.823 0.226 0.000 0.651 87 V HN 0.654 nan 8.190 nan 0.000 0.450 88 E N 0.073 120.301 120.200 0.047 0.000 2.106 88 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 88 E C 2.355 178.961 176.600 0.011 0.000 0.984 88 E CA 1.121 57.532 56.400 0.018 0.000 0.806 88 E CB -0.428 29.264 29.700 -0.013 0.000 0.750 88 E HN 0.679 nan 8.360 nan 0.000 0.458 89 G N 1.619 110.427 108.800 0.013 0.000 2.404 89 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 89 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 89 G C 1.625 176.531 174.900 0.010 0.000 1.174 89 G CA 0.360 45.466 45.100 0.009 0.000 0.780 89 G HN 0.098 nan 8.290 nan 0.000 0.537 90 I N 0.597 121.180 120.570 0.021 0.000 2.194 90 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 90 I C 2.746 178.860 176.117 -0.006 0.000 1.093 90 I CA 0.667 61.980 61.300 0.020 0.000 1.355 90 I CB -0.280 37.741 38.000 0.035 0.000 1.046 90 I HN 0.020 nan 8.210 nan 0.000 0.413 91 V N 0.528 120.441 119.914 -0.001 0.000 2.490 91 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 91 V C 1.582 177.644 176.094 -0.055 0.000 1.061 91 V CA 1.867 64.155 62.300 -0.020 0.000 1.064 91 V CB -0.575 31.253 31.823 0.009 0.000 0.670 91 V HN 0.430 nan 8.190 nan 0.000 0.461 92 D N -0.905 119.472 120.400 -0.038 0.000 2.339 92 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 92 D C 2.015 178.285 176.300 -0.050 0.000 1.050 92 D CA 0.046 54.019 54.000 -0.044 0.000 0.856 92 D CB 0.430 41.217 40.800 -0.021 0.000 0.922 92 D HN 0.331 nan 8.370 nan 0.000 0.518 93 L N 1.851 123.044 121.223 -0.049 0.000 1.976 93 L HA -0.204 4.136 4.340 -0.000 0.000 0.223 93 L C -0.424 176.440 176.870 -0.009 0.000 1.081 93 L CA 1.981 56.817 54.840 -0.007 0.000 0.784 93 L CB -1.709 40.371 42.059 0.035 0.000 0.896 93 L HN 0.081 nan 8.230 nan 0.000 0.438 94 P HA -0.179 nan 4.420 nan 0.000 0.219 94 P C 1.561 178.868 177.300 0.012 0.000 1.145 94 P CA 1.550 64.552 63.100 -0.165 0.000 0.813 94 P CB -0.155 31.077 31.700 -0.781 0.000 0.771 95 V N -0.962 118.940 119.914 -0.019 0.000 3.041 95 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 95 V C 2.476 178.586 176.094 0.026 0.000 1.105 95 V CA 1.213 63.520 62.300 0.012 0.000 1.125 95 V CB -0.502 31.318 31.823 -0.005 0.000 0.730 95 V HN -0.002 nan 8.190 nan 0.000 0.479 96 V N -0.872 119.062 119.914 0.033 0.000 3.431 96 V HA 0.254 4.374 4.120 -0.000 0.000 0.253 96 V C 0.870 176.985 176.094 0.035 0.000 1.184 96 V CA 0.265 62.580 62.300 0.026 0.000 1.104 96 V CB 0.180 32.017 31.823 0.023 0.000 0.799 96 V HN 0.338 nan 8.190 nan 0.000 0.462 97 I N 4.356 124.975 120.570 0.082 0.000 2.322 97 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 97 I C -1.916 174.236 176.117 0.059 0.000 1.060 97 I CA -1.723 59.630 61.300 0.089 0.000 1.309 97 I CB 0.906 39.012 38.000 0.178 0.000 1.415 97 I HN 0.122 nan 8.210 nan 0.000 0.492 98 P HA -0.053 nan 4.420 nan 0.000 0.266 98 P C 0.447 177.717 177.300 -0.049 0.000 1.195 98 P CA 0.123 63.143 63.100 -0.133 0.000 0.768 98 P CB 0.465 32.087 31.700 -0.130 0.000 0.838 99 H N 1.617 120.688 119.070 0.001 0.000 2.260 99 H HA -0.168 4.388 4.556 -0.000 0.000 0.288 99 H C 1.858 177.142 175.328 -0.073 0.000 1.094 99 H CA 2.397 58.431 56.048 -0.024 0.000 1.197 99 H CB -1.962 27.775 29.762 -0.042 0.000 1.346 99 H HN 0.417 nan 8.280 nan 0.000 0.486 100 T N 1.482 116.056 114.554 0.034 0.000 2.597 100 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 100 T C 2.483 177.150 174.700 -0.054 0.000 1.053 100 T CA 2.222 64.296 62.100 -0.043 0.000 1.165 100 T CB -0.703 68.135 68.868 -0.050 0.000 0.863 100 T HN 0.148 nan 8.240 nan 0.000 0.427 101 V N 1.892 121.779 119.914 -0.044 0.000 2.324 101 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 101 V C 2.874 178.908 176.094 -0.099 0.000 1.060 101 V CA 1.794 64.060 62.300 -0.056 0.000 1.042 101 V CB -1.442 30.360 31.823 -0.035 0.000 0.650 101 V HN 0.585 nan 8.190 nan 0.000 0.450 102 A N 0.761 123.520 122.820 -0.102 0.000 1.873 102 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 102 A C 2.468 179.878 177.584 -0.290 0.000 1.193 102 A CA 2.371 54.245 52.037 -0.272 0.000 0.629 102 A CB -1.470 17.442 19.000 -0.147 0.000 0.826 102 A HN 0.545 nan 8.150 nan 0.000 0.447 103 G N -0.186 108.511 108.800 -0.171 0.000 2.459 103 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 103 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 103 G C 1.567 176.392 174.900 -0.125 0.000 1.183 103 G CA 1.161 46.171 45.100 -0.151 0.000 0.776 103 G HN 0.473 nan 8.290 nan 0.000 0.552 104 I N 1.403 121.912 120.570 -0.100 0.000 2.151 104 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 104 I C 3.328 179.398 176.117 -0.079 0.000 1.080 104 I CA 1.231 62.489 61.300 -0.071 0.000 1.339 104 I CB -0.244 37.722 38.000 -0.057 0.000 1.039 104 I HN 0.279 nan 8.210 nan 0.000 0.409 105 A N 0.641 123.391 122.820 -0.117 0.000 1.902 105 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 105 A C 2.286 179.802 177.584 -0.113 0.000 1.181 105 A CA 1.429 53.392 52.037 -0.124 0.000 0.623 105 A CB -0.862 18.033 19.000 -0.174 0.000 0.818 105 A HN 0.402 nan 8.150 nan 0.000 0.443 106 L N -0.874 120.252 121.223 -0.163 0.000 2.046 106 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 106 L C 2.632 179.550 176.870 0.080 0.000 1.077 106 L CA 1.247 56.047 54.840 -0.067 0.000 0.747 106 L CB -0.473 41.464 42.059 -0.204 0.000 0.896 106 L HN 0.462 nan 8.230 nan 0.000 0.432 107 L N -0.355 120.871 121.223 0.005 0.000 2.042 107 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 107 L C 2.369 179.258 176.870 0.032 0.000 1.076 107 L CA 1.119 55.982 54.840 0.038 0.000 0.749 107 L CB -0.081 41.982 42.059 0.008 0.000 0.893 107 L HN 0.048 nan 8.230 nan 0.000 0.432 108 V N -0.712 119.198 119.914 -0.008 0.000 3.140 108 V HA -0.203 3.917 4.120 -0.000 0.000 0.269 108 V C 1.900 177.950 176.094 -0.074 0.000 1.149 108 V CA 1.137 63.418 62.300 -0.033 0.000 1.162 108 V CB 0.020 31.816 31.823 -0.045 0.000 0.756 108 V HN 0.357 nan 8.190 nan 0.000 0.523 109 V N -2.740 117.124 119.914 -0.083 0.000 3.484 109 V HA 0.229 4.348 4.120 -0.000 0.000 0.252 109 V C 1.275 177.013 176.094 -0.593 0.000 1.282 109 V CA 0.602 62.714 62.300 -0.314 0.000 1.104 109 V CB 0.110 31.720 31.823 -0.355 0.000 0.868 109 V HN 0.478 nan 8.190 nan 0.000 0.457 110 F N 0.884 120.692 119.950 -0.236 0.000 2.706 110 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 110 F C 1.500 177.268 175.800 -0.053 0.000 1.096 110 F CA -0.341 57.447 58.000 -0.353 0.000 1.219 110 F CB 0.010 38.527 39.000 -0.804 0.000 1.051 110 F HN 0.112 nan 8.300 nan 0.000 0.568 111 G N -0.086 108.789 108.800 0.125 0.000 2.415 111 G HA2 0.287 4.247 3.960 -0.000 0.000 0.269 111 G HA3 0.287 4.247 3.960 -0.000 0.000 0.269 111 G C 0.846 175.810 174.900 0.106 0.000 1.209 111 G CA -0.061 45.115 45.100 0.127 0.000 0.835 111 G HN 0.143 nan 8.290 nan 0.000 0.534 112 S N 1.982 117.756 115.700 0.123 0.000 2.434 112 S HA -0.277 4.192 4.470 -0.000 0.000 0.250 112 S C 2.669 177.315 174.600 0.077 0.000 1.102 112 S CA 2.073 60.334 58.200 0.103 0.000 1.104 112 S CB -0.333 62.917 63.200 0.084 0.000 0.957 112 S HN 0.609 nan 8.310 nan 0.000 0.456 113 S N 1.277 117.011 115.700 0.057 0.000 2.338 113 S HA 0.112 4.582 4.470 -0.000 0.000 0.218 113 S C 1.522 176.142 174.600 0.034 0.000 1.032 113 S CA 0.767 58.992 58.200 0.042 0.000 0.999 113 S CB -0.956 62.261 63.200 0.028 0.000 0.905 113 S HN 0.735 nan 8.310 nan 0.000 0.439 114 G N 1.040 109.844 108.800 0.007 0.000 2.732 114 G HA2 0.265 4.225 3.960 -0.000 0.000 0.244 114 G HA3 0.265 4.225 3.960 -0.000 0.000 0.244 114 G C 0.800 175.671 174.900 -0.047 0.000 1.226 114 G CA -0.432 44.646 45.100 -0.037 0.000 0.860 114 G HN 0.290 nan 8.290 nan 0.000 0.583 115 L N 0.118 121.267 121.223 -0.123 0.000 2.002 115 L HA -0.282 4.058 4.340 -0.000 0.000 0.242 115 L C 2.971 179.746 176.870 -0.159 0.000 1.095 115 L CA 1.793 56.506 54.840 -0.212 0.000 0.834 115 L CB -0.700 41.168 42.059 -0.319 0.000 0.918 115 L HN 0.553 nan 8.230 nan 0.000 0.438 116 I N -0.193 120.199 120.570 -0.295 0.000 2.236 116 I HA -0.279 3.890 4.170 -0.000 0.000 0.249 116 I C 2.604 178.695 176.117 -0.044 0.000 1.102 116 I CA 1.450 62.611 61.300 -0.231 0.000 1.365 116 I CB -1.110 36.540 38.000 -0.583 0.000 1.051 116 I HN 0.565 nan 8.210 nan 0.000 0.420 117 G N 0.249 108.990 108.800 -0.098 0.000 2.545 117 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 117 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 117 G C 1.724 176.736 174.900 0.186 0.000 1.126 117 G CA 1.446 46.604 45.100 0.097 0.000 0.754 117 G HN 0.443 nan 8.290 nan 0.000 0.583 118 S N 0.094 115.906 115.700 0.187 0.000 2.387 118 S HA 0.139 4.609 4.470 -0.000 0.000 0.221 118 S C 1.624 176.320 174.600 0.159 0.000 1.041 118 S CA 0.107 58.412 58.200 0.175 0.000 0.959 118 S CB -0.223 63.104 63.200 0.212 0.000 0.843 118 S HN 0.245 nan 8.310 nan 0.000 0.488 119 F N 2.482 122.439 119.950 0.012 0.000 2.805 119 F HA 0.257 4.784 4.527 -0.000 0.000 0.301 119 F C 1.118 176.947 175.800 0.048 0.000 1.196 119 F CA -0.038 57.970 58.000 0.015 0.000 1.439 119 F CB -0.249 38.742 39.000 -0.015 0.000 1.117 119 F HN 0.034 nan 8.300 nan 0.000 0.581 120 S N 0.710 116.553 115.700 0.238 0.000 2.519 120 S HA 0.353 4.823 4.470 -0.000 0.000 0.309 120 S C -1.230 173.469 174.600 0.165 0.000 1.100 120 S CA -1.481 56.866 58.200 0.246 0.000 1.059 120 S CB 1.343 64.813 63.200 0.450 0.000 1.008 120 S HN -0.096 nan 8.310 nan 0.000 0.478 121 P HA 0.010 nan 4.420 nan 0.000 0.217 121 P C 0.529 177.830 177.300 0.001 0.000 1.151 121 P CA 0.241 63.366 63.100 0.042 0.000 0.828 121 P CB -0.102 31.616 31.700 0.031 0.000 0.788 122 L N 1.744 122.943 121.223 -0.040 0.000 2.456 122 L HA 0.150 4.490 4.340 -0.000 0.000 0.277 122 L C 0.160 176.780 176.870 -0.416 0.000 1.124 122 L CA -0.411 54.295 54.840 -0.223 0.000 0.880 122 L CB -0.657 41.221 42.059 -0.302 0.000 1.192 122 L HN -0.182 nan 8.230 nan 0.000 0.463 123 K N 4.995 125.245 120.400 -0.251 0.000 2.401 123 K HA 0.088 4.408 4.320 -0.000 0.000 0.278 123 K C 0.107 176.523 176.600 -0.307 0.000 1.018 123 K CA 0.378 56.577 56.287 -0.146 0.000 0.981 123 K CB 0.600 33.083 32.500 -0.029 0.000 0.933 123 K HN 0.569 nan 8.250 nan 0.000 0.477 124 F N 0.795 120.805 119.950 0.101 0.000 2.490 124 F HA 0.019 4.546 4.527 -0.000 0.000 0.280 124 F C 0.836 176.673 175.800 0.061 0.000 1.030 124 F CA -0.349 57.701 58.000 0.084 0.000 1.367 124 F CB 0.091 39.171 39.000 0.134 0.000 1.131 124 F HN 0.147 nan 8.300 nan 0.000 0.632 125 V N 2.573 122.653 119.914 0.276 0.000 2.872 125 V HA -0.181 3.939 4.120 -0.000 0.000 0.302 125 V C 0.314 176.485 176.094 0.128 0.000 1.166 125 V CA 0.465 62.867 62.300 0.171 0.000 1.298 125 V CB -0.281 31.629 31.823 0.146 0.000 0.894 125 V HN 0.489 nan 8.190 nan 0.000 0.509 126 D N 0.673 121.146 120.400 0.122 0.000 2.931 126 D HA -0.213 4.427 4.640 -0.000 0.000 0.228 126 D C 0.191 176.560 176.300 0.115 0.000 1.180 126 D CA 1.673 55.752 54.000 0.130 0.000 0.784 126 D CB -0.779 40.102 40.800 0.135 0.000 1.093 126 D HN 1.027 nan 8.370 nan 0.000 0.421 127 A N -1.152 121.725 122.820 0.095 0.000 2.479 127 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 127 A C 0.952 178.574 177.584 0.064 0.000 1.121 127 A CA -0.483 51.594 52.037 0.068 0.000 0.743 127 A CB 0.991 20.004 19.000 0.021 0.000 1.323 127 A HN 0.012 nan 8.150 nan 0.000 0.415 128 L N 0.938 122.197 121.223 0.059 0.000 2.010 128 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 128 L C -0.877 176.022 176.870 0.048 0.000 1.077 128 L CA 3.028 57.908 54.840 0.066 0.000 0.773 128 L CB -1.150 40.962 42.059 0.089 0.000 0.892 128 L HN 0.594 nan 8.230 nan 0.000 0.436 129 P HA -0.163 nan 4.420 nan 0.000 0.216 129 P C 1.556 178.961 177.300 0.174 0.000 1.154 129 P CA 1.963 65.116 63.100 0.088 0.000 0.865 129 P CB -0.413 31.219 31.700 -0.113 0.000 0.789 130 G N -0.715 108.191 108.800 0.178 0.000 2.432 130 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 130 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 130 G C 1.482 176.370 174.900 -0.020 0.000 1.135 130 G CA 0.524 45.675 45.100 0.085 0.000 0.767 130 G HN 0.248 nan 8.290 nan 0.000 0.550 131 I N 0.115 120.687 120.570 0.004 0.000 2.202 131 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 131 I C 2.740 178.832 176.117 -0.041 0.000 1.091 131 I CA 0.350 61.638 61.300 -0.019 0.000 1.368 131 I CB -0.468 37.536 38.000 0.007 0.000 1.058 131 I HN 0.016 nan 8.210 nan 0.000 0.410 132 V N 0.780 120.673 119.914 -0.034 0.000 2.214 132 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 132 V C 2.509 178.556 176.094 -0.079 0.000 1.047 132 V CA 1.953 64.223 62.300 -0.050 0.000 0.998 132 V CB -0.524 31.278 31.823 -0.036 0.000 0.633 132 V HN 0.215 nan 8.190 nan 0.000 0.446 133 V N 0.076 119.904 119.914 -0.143 0.000 2.363 133 V HA -0.370 3.750 4.120 -0.000 0.000 0.254 133 V C 2.577 178.580 176.094 -0.151 0.000 1.074 133 V CA 2.314 64.463 62.300 -0.252 0.000 1.069 133 V CB -1.185 30.244 31.823 -0.656 0.000 0.659 133 V HN 0.615 nan 8.190 nan 0.000 0.455 134 A N -0.640 122.102 122.820 -0.129 0.000 1.832 134 A HA -0.232 4.088 4.320 -0.000 0.000 0.214 134 A C 2.206 179.787 177.584 -0.005 0.000 1.200 134 A CA 2.253 54.243 52.037 -0.079 0.000 0.610 134 A CB -0.503 18.444 19.000 -0.089 0.000 0.842 134 A HN 0.477 nan 8.150 nan 0.000 0.444 135 M N -1.159 118.424 119.600 -0.028 0.000 2.080 135 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 135 M C 2.213 178.520 176.300 0.013 0.000 1.068 135 M CA 1.636 56.924 55.300 -0.020 0.000 1.109 135 M CB -0.687 31.885 32.600 -0.047 0.000 1.342 135 M HN 0.456 nan 8.290 nan 0.000 0.405 136 L N 0.545 121.772 121.223 0.008 0.000 1.941 136 L HA -0.245 4.095 4.340 -0.000 0.000 0.224 136 L C 2.299 179.202 176.870 0.055 0.000 1.081 136 L CA 2.089 56.939 54.840 0.016 0.000 0.784 136 L CB -1.178 40.876 42.059 -0.009 0.000 0.894 136 L HN 0.243 nan 8.230 nan 0.000 0.436 137 F N -0.566 119.353 119.950 -0.052 0.000 2.135 137 F HA -0.320 4.207 4.527 -0.000 0.000 0.300 137 F C 1.997 177.793 175.800 -0.006 0.000 1.074 137 F CA 2.368 60.351 58.000 -0.027 0.000 1.262 137 F CB -0.344 38.633 39.000 -0.040 0.000 1.013 137 F HN 0.064 nan 8.300 nan 0.000 0.489 138 V N -0.944 119.058 119.914 0.146 0.000 2.951 138 V HA -0.117 4.003 4.120 -0.000 0.000 0.255 138 V C 2.024 178.110 176.094 -0.013 0.000 1.088 138 V CA 1.400 63.742 62.300 0.069 0.000 1.109 138 V CB -0.632 31.248 31.823 0.095 0.000 0.724 138 V HN 0.502 nan 8.190 nan 0.000 0.471 139 S N -1.373 114.324 115.700 -0.006 0.000 2.505 139 S HA 0.083 4.553 4.470 -0.000 0.000 0.216 139 S C 1.758 176.382 174.600 0.040 0.000 1.018 139 S CA 0.461 58.672 58.200 0.018 0.000 0.911 139 S CB 0.401 63.622 63.200 0.036 0.000 0.818 139 S HN 0.206 nan 8.310 nan 0.000 0.497 140 V N 4.257 124.174 119.914 0.005 0.000 2.233 140 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 140 V C 0.127 176.264 176.094 0.072 0.000 1.063 140 V CA 2.612 64.938 62.300 0.043 0.000 1.032 140 V CB -1.545 30.264 31.823 -0.024 0.000 0.645 140 V HN 0.427 nan 8.190 nan 0.000 0.446 141 P HA -0.195 nan 4.420 nan 0.000 0.214 141 P C 1.887 179.210 177.300 0.038 0.000 1.163 141 P CA 1.847 64.946 63.100 -0.001 0.000 0.883 141 P CB -0.140 31.527 31.700 -0.055 0.000 0.788 142 I N -1.745 118.852 120.570 0.046 0.000 2.236 142 I HA -0.301 3.869 4.170 -0.000 0.000 0.249 142 I C 2.751 178.932 176.117 0.107 0.000 1.102 142 I CA 1.946 63.286 61.300 0.067 0.000 1.365 142 I CB -0.672 37.373 38.000 0.074 0.000 1.051 142 I HN -0.048 nan 8.210 nan 0.000 0.420 143 Y N 1.483 121.808 120.300 0.042 0.000 2.138 143 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 143 Y C 2.419 178.361 175.900 0.070 0.000 1.115 143 Y CA 1.292 59.430 58.100 0.063 0.000 1.105 143 Y CB -0.475 38.030 38.460 0.075 0.000 1.004 143 Y HN -0.061 nan 8.280 nan 0.000 0.494 144 I N 0.767 121.360 120.570 0.038 0.000 2.103 144 I HA -0.517 3.653 4.170 -0.000 0.000 0.241 144 I C 2.030 178.086 176.117 -0.102 0.000 1.036 144 I CA 2.139 63.419 61.300 -0.033 0.000 1.300 144 I CB -0.722 37.330 38.000 0.086 0.000 1.010 144 I HN 0.358 nan 8.210 nan 0.000 0.406 145 N N 0.209 118.877 118.700 -0.053 0.000 2.061 145 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 145 N C 1.841 177.297 175.510 -0.090 0.000 1.030 145 N CA 1.224 54.243 53.050 -0.051 0.000 0.856 145 N CB -0.289 38.183 38.487 -0.025 0.000 1.023 145 N HN 0.327 nan 8.380 nan 0.000 0.424 146 Q N 0.087 119.813 119.800 -0.122 0.000 2.079 146 Q HA 0.070 4.410 4.340 -0.000 0.000 0.200 146 Q C 1.975 177.848 176.000 -0.211 0.000 0.974 146 Q CA 1.268 56.997 55.803 -0.122 0.000 0.840 146 Q CB -0.474 28.217 28.738 -0.078 0.000 0.898 146 Q HN 0.419 nan 8.270 nan 0.000 0.430 147 A N 0.975 123.572 122.820 -0.373 0.000 1.972 147 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 147 A C 2.119 179.636 177.584 -0.112 0.000 1.169 147 A CA 1.592 53.415 52.037 -0.357 0.000 0.635 147 A CB -0.387 18.316 19.000 -0.495 0.000 0.810 147 A HN 0.248 nan 8.150 nan 0.000 0.446 148 K N -0.167 120.217 120.400 -0.025 0.000 1.985 148 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 148 K C 1.893 178.469 176.600 -0.039 0.000 1.047 148 K CA 1.732 58.068 56.287 0.081 0.000 0.932 148 K CB -0.270 32.244 32.500 0.024 0.000 0.716 148 K HN 0.591 nan 8.250 nan 0.000 0.439 149 E N -0.563 119.544 120.200 -0.154 0.000 2.233 149 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 149 E C 1.806 178.063 176.600 -0.571 0.000 1.004 149 E CA 1.009 57.248 56.400 -0.269 0.000 0.819 149 E CB -0.182 29.379 29.700 -0.232 0.000 0.738 149 E HN 0.543 nan 8.360 nan 0.000 0.478 150 G N 0.740 109.124 108.800 -0.693 0.000 2.524 150 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 150 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 150 G C 1.212 175.847 174.900 -0.441 0.000 1.239 150 G CA 0.708 45.287 45.100 -0.868 0.000 0.798 150 G HN 0.196 nan 8.290 nan 0.000 0.557 151 F N 1.913 121.795 119.950 -0.114 0.000 2.154 151 F HA -0.066 4.461 4.527 -0.000 0.000 0.301 151 F C 3.123 178.893 175.800 -0.049 0.000 1.087 151 F CA 0.876 58.871 58.000 -0.009 0.000 1.274 151 F CB -0.231 38.840 39.000 0.118 0.000 1.009 151 F HN 0.240 nan 8.300 nan 0.000 0.485 152 A N -0.052 122.808 122.820 0.065 0.000 1.972 152 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 152 A C 2.309 179.873 177.584 -0.034 0.000 1.169 152 A CA 1.920 53.956 52.037 -0.002 0.000 0.635 152 A CB -1.056 17.916 19.000 -0.046 0.000 0.810 152 A HN 0.424 nan 8.150 nan 0.000 0.446 153 S N -0.839 114.809 115.700 -0.087 0.000 2.453 153 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 153 S C 0.622 175.219 174.600 -0.004 0.000 1.005 153 S CA 0.542 58.713 58.200 -0.048 0.000 0.949 153 S CB -0.718 62.459 63.200 -0.038 0.000 0.774 153 S HN 0.148 nan 8.310 nan 0.000 0.510 154 V N 3.645 123.566 119.914 0.012 0.000 2.508 154 V HA 0.174 4.293 4.120 -0.000 0.000 0.281 154 V C 0.295 176.395 176.094 0.011 0.000 1.041 154 V CA -0.507 61.809 62.300 0.026 0.000 1.016 154 V CB 0.688 32.550 31.823 0.064 0.000 0.984 154 V HN 0.389 nan 8.190 nan 0.000 0.478 155 D N 4.461 124.857 120.400 -0.007 0.000 2.389 155 D HA 0.008 4.648 4.640 -0.000 0.000 0.263 155 D C 1.216 177.471 176.300 -0.076 0.000 1.255 155 D CA 0.115 54.095 54.000 -0.033 0.000 0.914 155 D CB 1.476 42.261 40.800 -0.026 0.000 1.116 155 D HN 0.306 nan 8.370 nan 0.000 0.502 156 V N 5.751 125.591 119.914 -0.124 0.000 2.363 156 V HA -0.344 3.776 4.120 -0.000 0.000 0.254 156 V C 2.467 178.251 176.094 -0.517 0.000 1.074 156 V CA 1.995 64.127 62.300 -0.280 0.000 1.069 156 V CB -0.652 30.989 31.823 -0.304 0.000 0.659 156 V HN 0.570 nan 8.190 nan 0.000 0.455 157 R N -0.010 120.282 120.500 -0.347 0.000 2.103 157 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 157 R C 2.332 178.585 176.300 -0.078 0.000 1.142 157 R CA 1.741 57.723 56.100 -0.196 0.000 0.960 157 R CB -0.682 29.600 30.300 -0.030 0.000 0.858 157 R HN 0.424 nan 8.270 nan 0.000 0.439 158 L N 0.772 121.960 121.223 -0.058 0.000 2.051 158 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 158 L C 2.313 179.196 176.870 0.023 0.000 1.076 158 L CA 1.631 56.469 54.840 -0.003 0.000 0.758 158 L CB -0.400 41.659 42.059 -0.000 0.000 0.890 158 L HN 0.291 nan 8.230 nan 0.000 0.433 159 E N -1.508 118.691 120.200 -0.002 0.000 2.072 159 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 159 E C 2.178 178.876 176.600 0.163 0.000 0.982 159 E CA 0.733 57.178 56.400 0.076 0.000 0.803 159 E CB -0.006 29.747 29.700 0.088 0.000 0.755 159 E HN 0.494 nan 8.360 nan 0.000 0.453 160 H N 0.191 119.297 119.070 0.060 0.000 2.290 160 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 160 H C 2.319 177.673 175.328 0.043 0.000 1.087 160 H CA 1.245 57.321 56.048 0.048 0.000 1.291 160 H CB -0.777 29.007 29.762 0.037 0.000 1.369 160 H HN 0.009 nan 8.280 nan 0.000 0.492 161 V N 1.174 121.195 119.914 0.178 0.000 2.282 161 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 161 V C 2.762 178.908 176.094 0.087 0.000 1.057 161 V CA 1.881 64.244 62.300 0.105 0.000 1.032 161 V CB -1.255 30.613 31.823 0.074 0.000 0.645 161 V HN 0.552 nan 8.190 nan 0.000 0.447 162 A N -0.296 122.577 122.820 0.090 0.000 1.948 162 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 162 A C 2.371 180.005 177.584 0.083 0.000 1.177 162 A CA 2.190 54.275 52.037 0.081 0.000 0.636 162 A CB -0.513 18.539 19.000 0.086 0.000 0.815 162 A HN 0.554 nan 8.150 nan 0.000 0.449 163 R N -1.568 118.991 120.500 0.099 0.000 2.093 163 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 163 R C 2.285 178.621 176.300 0.061 0.000 1.101 163 R CA 1.445 57.595 56.100 0.084 0.000 0.979 163 R CB -0.598 29.758 30.300 0.093 0.000 0.877 163 R HN 0.487 nan 8.270 nan 0.000 0.441 164 T N 1.625 116.216 114.554 0.063 0.000 2.699 164 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 164 T C 1.316 176.039 174.700 0.039 0.000 1.036 164 T CA 1.069 63.196 62.100 0.045 0.000 1.147 164 T CB -0.075 68.823 68.868 0.050 0.000 0.862 164 T HN 0.146 nan 8.240 nan 0.000 0.446 165 L N 1.109 122.358 121.223 0.043 0.000 2.747 165 L HA 0.242 4.582 4.340 -0.000 0.000 0.248 165 L C 1.280 178.171 176.870 0.034 0.000 1.191 165 L CA -0.188 54.673 54.840 0.036 0.000 1.003 165 L CB -1.052 41.030 42.059 0.037 0.000 1.235 165 L HN 0.382 nan 8.230 nan 0.000 0.426 166 G N 0.378 109.200 108.800 0.035 0.000 2.370 166 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.295 166 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.295 166 G C -0.058 174.865 174.900 0.038 0.000 1.045 166 G CA 0.305 45.425 45.100 0.033 0.000 1.199 166 G HN 0.328 nan 8.290 nan 0.000 0.513 167 S N -0.230 115.500 115.700 0.050 0.000 2.647 167 S HA 0.738 5.207 4.470 -0.000 0.000 0.300 167 S C 0.529 175.171 174.600 0.069 0.000 1.129 167 S CA 0.166 58.401 58.200 0.059 0.000 1.029 167 S CB 1.144 64.386 63.200 0.069 0.000 1.007 167 S HN 1.714 nan 8.310 nan 0.000 0.484 168 S N 4.697 120.436 115.700 0.064 0.000 2.569 168 S HA 0.204 4.674 4.470 -0.000 0.000 0.274 168 S C -1.914 172.746 174.600 0.100 0.000 1.353 168 S CA -0.533 57.708 58.200 0.068 0.000 1.023 168 S CB -0.049 63.182 63.200 0.052 0.000 0.876 168 S HN 0.463 nan 8.310 nan 0.000 0.540 169 P HA -0.136 nan 4.420 nan 0.000 0.216 169 P C 1.673 179.075 177.300 0.170 0.000 1.153 169 P CA 0.612 63.791 63.100 0.132 0.000 0.858 169 P CB -0.062 31.698 31.700 0.100 0.000 0.789 170 L N -0.427 120.885 121.223 0.148 0.000 2.017 170 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 170 L C 2.318 179.382 176.870 0.325 0.000 1.073 170 L CA 1.837 56.811 54.840 0.224 0.000 0.745 170 L CB -0.997 41.133 42.059 0.118 0.000 0.894 170 L HN -0.194 nan 8.230 nan 0.000 0.432 171 R N -0.866 119.749 120.500 0.191 0.000 2.088 171 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 171 R C 2.124 178.555 176.300 0.219 0.000 1.136 171 R CA 1.999 58.200 56.100 0.168 0.000 0.926 171 R CB -0.978 29.381 30.300 0.099 0.000 0.837 171 R HN 0.333 nan 8.270 nan 0.000 0.429 172 V N 1.279 121.305 119.914 0.187 0.000 2.250 172 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 172 V C 2.092 178.291 176.094 0.176 0.000 1.065 172 V CA 2.286 64.688 62.300 0.170 0.000 1.039 172 V CB -0.756 31.173 31.823 0.178 0.000 0.647 172 V HN 0.254 nan 8.190 nan 0.000 0.446 173 F N 0.577 120.558 119.950 0.053 0.000 2.063 173 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 173 F C 2.006 177.731 175.800 -0.126 0.000 1.109 173 F CA 2.044 59.971 58.000 -0.123 0.000 1.212 173 F CB -0.537 38.310 39.000 -0.255 0.000 0.973 173 F HN 0.157 nan 8.300 nan 0.000 0.480 174 F N -0.374 119.544 119.950 -0.054 0.000 2.558 174 F HA -0.024 4.502 4.527 -0.000 0.000 0.298 174 F C 2.318 178.063 175.800 -0.092 0.000 1.119 174 F CA 1.363 59.291 58.000 -0.120 0.000 1.451 174 F CB -0.960 38.047 39.000 0.012 0.000 1.091 174 F HN -0.025 nan 8.300 nan 0.000 0.563 175 T N -3.509 111.116 114.554 0.118 0.000 3.023 175 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 175 T C 1.629 176.342 174.700 0.021 0.000 1.050 175 T CA 0.639 62.778 62.100 0.066 0.000 1.088 175 T CB -0.189 68.726 68.868 0.079 0.000 0.946 175 T HN 0.041 nan 8.240 nan 0.000 0.480 176 V N 0.852 120.772 119.914 0.011 0.000 2.939 176 V HA 0.065 4.185 4.120 -0.000 0.000 0.228 176 V C 2.553 178.633 176.094 -0.023 0.000 1.162 176 V CA 0.781 63.086 62.300 0.009 0.000 1.222 176 V CB -0.508 31.342 31.823 0.046 0.000 1.053 176 V HN 0.308 nan 8.190 nan 0.000 0.504 177 S N 1.007 116.692 115.700 -0.024 0.000 2.444 177 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 177 S C 1.878 176.402 174.600 -0.126 0.000 1.042 177 S CA 2.098 60.298 58.200 0.000 0.000 1.132 177 S CB -0.606 62.594 63.200 -0.000 0.000 1.099 177 S HN 0.272 nan 8.310 nan 0.000 0.417 178 L N 3.038 124.025 121.223 -0.392 0.000 1.951 178 L HA -0.125 4.215 4.340 -0.000 0.000 0.222 178 L C -0.657 176.069 176.870 -0.241 0.000 1.078 178 L CA 2.199 56.792 54.840 -0.411 0.000 0.778 178 L CB -1.883 39.797 42.059 -0.633 0.000 0.893 178 L HN 0.256 nan 8.230 nan 0.000 0.436 179 P HA -0.218 nan 4.420 nan 0.000 0.218 179 P C 2.079 179.327 177.300 -0.088 0.000 1.146 179 P CA 1.734 64.775 63.100 -0.098 0.000 0.820 179 P CB -0.002 31.664 31.700 -0.057 0.000 0.778 180 L N -0.244 120.927 121.223 -0.088 0.000 2.209 180 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 180 L C 2.175 179.005 176.870 -0.067 0.000 1.094 180 L CA 1.596 56.401 54.840 -0.059 0.000 0.790 180 L CB -0.539 41.502 42.059 -0.030 0.000 0.932 180 L HN 0.072 nan 8.230 nan 0.000 0.447 181 S N -2.161 113.452 115.700 -0.145 0.000 2.572 181 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 181 S C 1.613 176.120 174.600 -0.155 0.000 0.963 181 S CA -0.323 57.782 58.200 -0.157 0.000 0.939 181 S CB 0.152 63.046 63.200 -0.511 0.000 0.804 181 S HN 0.036 nan 8.310 nan 0.000 0.480 182 V N 2.506 122.335 119.914 -0.142 0.000 2.252 182 V HA -0.209 3.910 4.120 -0.000 0.000 0.249 182 V C 2.709 178.741 176.094 -0.102 0.000 1.056 182 V CA 2.105 64.337 62.300 -0.114 0.000 1.022 182 V CB -0.659 31.110 31.823 -0.090 0.000 0.641 182 V HN 0.515 nan 8.190 nan 0.000 0.445 183 R N -1.562 118.855 120.500 -0.139 0.000 2.377 183 R HA -0.127 4.213 4.340 -0.000 0.000 0.207 183 R C 1.959 178.092 176.300 -0.278 0.000 1.075 183 R CA 0.763 56.745 56.100 -0.198 0.000 1.035 183 R CB -0.117 30.039 30.300 -0.239 0.000 0.857 183 R HN 0.674 nan 8.270 nan 0.000 0.475 184 H N -1.248 117.748 119.070 -0.123 0.000 2.481 184 H HA 0.083 4.639 4.556 -0.000 0.000 0.291 184 H C 1.995 177.246 175.328 -0.127 0.000 1.009 184 H CA 0.629 56.596 56.048 -0.135 0.000 1.282 184 H CB 0.315 29.956 29.762 -0.201 0.000 1.457 184 H HN 0.134 nan 8.280 nan 0.000 0.525 185 I N 0.525 121.088 120.570 -0.012 0.000 2.226 185 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 185 I C 2.472 178.681 176.117 0.153 0.000 1.100 185 I CA 0.865 62.195 61.300 0.051 0.000 1.374 185 I CB -0.185 37.834 38.000 0.031 0.000 1.057 185 I HN -0.014 nan 8.210 nan 0.000 0.413 186 V N 1.106 121.051 119.914 0.052 0.000 2.261 186 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 186 V C 2.744 178.874 176.094 0.059 0.000 1.047 186 V CA 2.152 64.475 62.300 0.038 0.000 1.015 186 V CB -0.868 30.942 31.823 -0.022 0.000 0.642 186 V HN 0.500 nan 8.190 nan 0.000 0.446 187 A N 0.222 123.062 122.820 0.034 0.000 1.865 187 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 187 A C 2.437 180.093 177.584 0.119 0.000 1.191 187 A CA 2.125 54.195 52.037 0.054 0.000 0.623 187 A CB -1.428 17.581 19.000 0.016 0.000 0.826 187 A HN 0.555 nan 8.150 nan 0.000 0.444 188 G N -0.520 108.356 108.800 0.127 0.000 2.469 188 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 188 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 188 G C 1.763 176.917 174.900 0.423 0.000 1.150 188 G CA 1.841 47.054 45.100 0.188 0.000 0.763 188 G HN 0.856 nan 8.290 nan 0.000 0.561 189 A N 0.910 123.989 122.820 0.431 0.000 1.845 189 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 189 A C 2.416 180.124 177.584 0.207 0.000 1.195 189 A CA 1.414 53.604 52.037 0.254 0.000 0.616 189 A CB -0.494 18.569 19.000 0.105 0.000 0.832 189 A HN 0.353 nan 8.150 nan 0.000 0.443 190 I N -0.489 120.176 120.570 0.159 0.000 2.185 190 I HA -0.380 3.790 4.170 -0.000 0.000 0.246 190 I C 2.707 179.030 176.117 0.344 0.000 1.088 190 I CA 1.994 63.411 61.300 0.196 0.000 1.347 190 I CB -0.378 37.705 38.000 0.137 0.000 1.041 190 I HN 0.419 nan 8.210 nan 0.000 0.415 191 M N -0.085 119.672 119.600 0.262 0.000 2.175 191 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 191 M C 2.529 178.954 176.300 0.209 0.000 1.063 191 M CA 2.033 57.465 55.300 0.220 0.000 1.119 191 M CB -0.524 32.166 32.600 0.151 0.000 1.377 191 M HN 0.335 nan 8.290 nan 0.000 0.415 192 S N -0.429 115.411 115.700 0.234 0.000 2.428 192 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 192 S C 1.625 176.339 174.600 0.190 0.000 1.014 192 S CA 0.431 58.743 58.200 0.187 0.000 0.957 192 S CB -0.633 62.683 63.200 0.193 0.000 0.784 192 S HN 0.678 nan 8.310 nan 0.000 0.499 193 W N 2.372 123.705 121.300 0.056 0.000 2.407 193 W HA 0.222 4.882 4.660 -0.000 0.000 0.305 193 W C 2.595 179.157 176.519 0.072 0.000 1.196 193 W CA 1.164 58.528 57.345 0.032 0.000 1.311 193 W CB -0.697 28.765 29.460 0.003 0.000 1.135 193 W HN 0.347 nan 8.180 nan 0.000 0.514 194 A N 0.402 123.399 122.820 0.295 0.000 1.978 194 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 194 A C 1.925 179.451 177.584 -0.095 0.000 1.170 194 A CA 2.068 54.158 52.037 0.088 0.000 0.636 194 A CB -0.726 18.290 19.000 0.026 0.000 0.810 194 A HN 0.291 nan 8.150 nan 0.000 0.448 195 R N -0.101 120.376 120.500 -0.039 0.000 2.057 195 R HA 0.005 4.344 4.340 -0.000 0.000 0.229 195 R C 2.242 178.476 176.300 -0.109 0.000 1.136 195 R CA 1.916 57.979 56.100 -0.062 0.000 0.952 195 R CB -1.421 28.873 30.300 -0.011 0.000 0.848 195 R HN 0.345 nan 8.270 nan 0.000 0.430 196 G N 0.904 109.632 108.800 -0.121 0.000 2.459 196 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 196 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 196 G C 1.647 176.426 174.900 -0.202 0.000 1.183 196 G CA 1.068 46.080 45.100 -0.147 0.000 0.776 196 G HN 0.350 nan 8.290 nan 0.000 0.552 197 I N 0.963 121.327 120.570 -0.342 0.000 2.145 197 I HA -0.233 3.937 4.170 -0.000 0.000 0.244 197 I C 2.781 178.796 176.117 -0.171 0.000 1.075 197 I CA 1.567 62.672 61.300 -0.325 0.000 1.332 197 I CB -0.086 37.582 38.000 -0.553 0.000 1.033 197 I HN 0.128 nan 8.210 nan 0.000 0.410 198 S N -0.521 115.079 115.700 -0.167 0.000 2.522 198 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 198 S C 0.678 175.207 174.600 -0.118 0.000 0.986 198 S CA 0.104 58.226 58.200 -0.131 0.000 0.929 198 S CB -0.292 62.827 63.200 -0.134 0.000 0.769 198 S HN 0.325 nan 8.310 nan 0.000 0.529 199 E N 0.413 120.539 120.200 -0.123 0.000 2.413 199 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 199 E C 0.110 176.696 176.600 -0.024 0.000 1.015 199 E CA 0.010 56.330 56.400 -0.133 0.000 0.916 199 E CB 0.241 29.862 29.700 -0.132 0.000 0.947 199 E HN 0.133 nan 8.360 nan 0.000 0.440 200 F N 3.023 122.827 119.950 -0.243 0.000 1.941 200 F HA 0.391 4.918 4.527 -0.000 0.000 0.230 200 F C 1.623 177.317 175.800 -0.177 0.000 1.181 200 F CA 1.089 58.966 58.000 -0.205 0.000 1.294 200 F CB -0.413 38.459 39.000 -0.213 0.000 1.748 200 F HN 0.562 nan 8.300 nan 0.000 0.419 201 G N 1.309 109.871 108.800 -0.398 0.000 2.719 201 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 201 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 201 G C 1.769 176.511 174.900 -0.264 0.000 1.234 201 G CA 2.109 46.973 45.100 -0.393 0.000 0.788 201 G HN 0.754 nan 8.290 nan 0.000 0.619 202 A N -0.435 122.304 122.820 -0.135 0.000 1.927 202 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 202 A C 2.666 180.159 177.584 -0.151 0.000 1.185 202 A CA 2.568 54.537 52.037 -0.112 0.000 0.639 202 A CB -0.761 18.206 19.000 -0.056 0.000 0.820 202 A HN 0.410 nan 8.150 nan 0.000 0.451 203 V N 0.223 120.036 119.914 -0.169 0.000 2.221 203 V HA -0.257 3.863 4.120 -0.000 0.000 0.242 203 V C 2.693 178.679 176.094 -0.180 0.000 1.041 203 V CA 1.972 64.183 62.300 -0.148 0.000 0.995 203 V CB -1.431 30.324 31.823 -0.114 0.000 0.635 203 V HN 0.660 nan 8.190 nan 0.000 0.448 204 V N 0.848 120.580 119.914 -0.302 0.000 2.280 204 V HA -0.280 3.840 4.120 -0.000 0.000 0.258 204 V C 2.409 178.408 176.094 -0.158 0.000 1.081 204 V CA 2.710 64.814 62.300 -0.327 0.000 1.070 204 V CB -1.653 29.811 31.823 -0.599 0.000 0.666 204 V HN 0.523 nan 8.190 nan 0.000 0.450 205 V N -0.819 119.000 119.914 -0.159 0.000 3.383 205 V HA 0.048 4.168 4.120 -0.000 0.000 0.272 205 V C 1.825 177.901 176.094 -0.030 0.000 1.181 205 V CA 2.100 64.356 62.300 -0.073 0.000 1.171 205 V CB -0.779 30.993 31.823 -0.085 0.000 0.800 205 V HN 0.618 nan 8.190 nan 0.000 0.515 206 I N 0.452 121.002 120.570 -0.033 0.000 3.971 206 I HA 0.550 4.720 4.170 -0.000 0.000 0.303 206 I C 1.051 177.197 176.117 0.048 0.000 1.233 206 I CA 0.676 61.979 61.300 0.005 0.000 1.346 206 I CB 0.275 38.259 38.000 -0.027 0.000 1.273 206 I HN 0.313 nan 8.210 nan 0.000 0.448 207 A N -0.365 122.476 122.820 0.035 0.000 2.768 207 A HA 0.298 4.618 4.320 -0.000 0.000 0.298 207 A C -0.221 177.406 177.584 0.072 0.000 1.159 207 A CA -0.489 51.595 52.037 0.078 0.000 0.783 207 A CB -0.261 18.782 19.000 0.072 0.000 1.333 207 A HN 0.344 nan 8.150 nan 0.000 0.412 208 Y N 1.279 121.575 120.300 -0.007 0.000 2.200 208 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 208 Y C 1.722 177.535 175.900 -0.145 0.000 1.137 208 Y CA 2.509 60.576 58.100 -0.055 0.000 1.163 208 Y CB -0.015 38.427 38.460 -0.031 0.000 0.988 208 Y HN 0.774 nan 8.280 nan 0.000 0.518 209 Y N 0.980 121.476 120.300 0.327 0.000 2.231 209 Y HA 0.084 4.634 4.550 -0.000 0.000 0.294 209 Y C -1.516 174.475 175.900 0.152 0.000 1.120 209 Y CA 0.006 58.257 58.100 0.252 0.000 1.141 209 Y CB -0.844 37.705 38.460 0.148 0.000 1.022 209 Y HN -0.007 nan 8.280 nan 0.000 0.523 210 P HA -0.022 nan 4.420 nan 0.000 0.264 210 P C -0.764 176.600 177.300 0.107 0.000 1.537 210 P CA 0.473 63.698 63.100 0.208 0.000 1.189 210 P CB -0.781 31.012 31.700 0.156 0.000 1.687 211 M N 2.655 122.295 119.600 0.068 0.000 2.288 211 M HA 0.502 4.982 4.480 -0.000 0.000 0.334 211 M C -0.750 175.546 176.300 -0.007 0.000 1.150 211 M CA -0.327 54.950 55.300 -0.039 0.000 1.118 211 M CB 1.118 33.601 32.600 -0.194 0.000 1.501 211 M HN -0.060 nan 8.290 nan 0.000 0.462 212 I N 2.305 122.856 120.570 -0.033 0.000 2.525 212 I HA 0.358 4.528 4.170 -0.000 0.000 0.301 212 I C 1.272 177.362 176.117 -0.045 0.000 0.992 212 I CA -0.668 60.620 61.300 -0.019 0.000 1.162 212 I CB 2.164 40.160 38.000 -0.006 0.000 1.332 212 I HN 1.109 nan 8.210 nan 0.000 0.458 213 A N 7.019 129.806 122.820 -0.054 0.000 1.971 213 A HA -0.154 4.166 4.320 -0.000 0.000 0.222 213 A C -0.642 176.876 177.584 -0.109 0.000 1.182 213 A CA 2.080 54.062 52.037 -0.091 0.000 0.649 213 A CB -1.743 17.200 19.000 -0.096 0.000 0.818 213 A HN 0.640 nan 8.150 nan 0.000 0.458 214 P HA -0.086 nan 4.420 nan 0.000 0.217 214 P C 1.532 178.657 177.300 -0.292 0.000 1.150 214 P CA 1.811 64.790 63.100 -0.202 0.000 0.832 214 P CB -0.188 31.446 31.700 -0.109 0.000 0.787 215 T N 0.002 114.506 114.554 -0.085 0.000 2.668 215 T HA -0.131 4.219 4.350 -0.000 0.000 0.262 215 T C 1.733 176.405 174.700 -0.047 0.000 1.045 215 T CA 0.940 63.036 62.100 -0.007 0.000 1.152 215 T CB -1.143 67.660 68.868 -0.108 0.000 0.864 215 T HN 0.015 nan 8.240 nan 0.000 0.419 216 L N 0.970 122.150 121.223 -0.071 0.000 2.089 216 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 216 L C 2.118 178.962 176.870 -0.043 0.000 1.079 216 L CA 1.619 56.429 54.840 -0.049 0.000 0.758 216 L CB -0.489 41.529 42.059 -0.068 0.000 0.891 216 L HN 0.300 nan 8.230 nan 0.000 0.433 217 I N -2.156 118.368 120.570 -0.078 0.000 2.233 217 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 217 I C 2.356 178.478 176.117 0.009 0.000 1.093 217 I CA 1.235 62.495 61.300 -0.066 0.000 1.380 217 I CB -0.678 37.246 38.000 -0.127 0.000 1.067 217 I HN 0.300 nan 8.210 nan 0.000 0.413 218 Y N 2.017 122.202 120.300 -0.191 0.000 2.128 218 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 218 Y C 2.593 178.540 175.900 0.077 0.000 1.154 218 Y CA 1.973 60.013 58.100 -0.100 0.000 1.149 218 Y CB -0.501 37.807 38.460 -0.253 0.000 0.976 218 Y HN 0.206 nan 8.280 nan 0.000 0.505 219 E N -0.221 119.996 120.200 0.029 0.000 2.023 219 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 219 E C 2.391 178.970 176.600 -0.035 0.000 1.003 219 E CA 1.637 58.036 56.400 -0.002 0.000 0.809 219 E CB -0.173 29.585 29.700 0.096 0.000 0.755 219 E HN 0.429 nan 8.360 nan 0.000 0.449 220 R N -0.648 119.853 120.500 0.002 0.000 2.127 220 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 220 R C 2.431 178.738 176.300 0.011 0.000 1.134 220 R CA 1.423 57.523 56.100 -0.000 0.000 0.975 220 R CB -0.535 29.767 30.300 0.004 0.000 0.865 220 R HN 0.376 nan 8.270 nan 0.000 0.447 221 Y N 1.711 121.950 120.300 -0.102 0.000 2.145 221 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 221 Y C 1.891 177.714 175.900 -0.127 0.000 1.145 221 Y CA 1.466 59.508 58.100 -0.096 0.000 1.148 221 Y CB -0.350 38.068 38.460 -0.070 0.000 0.981 221 Y HN -0.072 nan 8.280 nan 0.000 0.507 222 L N -1.207 119.816 121.223 -0.333 0.000 2.072 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 222 L C 2.504 179.223 176.870 -0.251 0.000 1.079 222 L CA 1.354 55.952 54.840 -0.404 0.000 0.752 222 L CB -0.767 41.060 42.059 -0.386 0.000 0.906 222 L HN 0.098 nan 8.230 nan 0.000 0.436 223 S N -0.207 115.397 115.700 -0.159 0.000 2.355 223 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 223 S C 1.548 176.093 174.600 -0.091 0.000 1.031 223 S CA 1.386 59.527 58.200 -0.098 0.000 0.993 223 S CB -0.088 63.081 63.200 -0.051 0.000 0.859 223 S HN 0.478 nan 8.310 nan 0.000 0.453 224 E N -0.171 119.976 120.200 -0.087 0.000 2.562 224 E HA 0.414 4.764 4.350 -0.000 0.000 0.214 224 E C 0.666 177.220 176.600 -0.077 0.000 0.979 224 E CA 0.100 56.460 56.400 -0.066 0.000 1.002 224 E CB 1.035 30.715 29.700 -0.034 0.000 1.048 224 E HN 0.421 nan 8.360 nan 0.000 0.488 225 G N 1.268 109.986 108.800 -0.137 0.000 2.631 225 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.504 225 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.504 225 G C 0.123 175.023 174.900 -0.001 0.000 1.306 225 G CA -0.299 44.714 45.100 -0.145 0.000 0.897 225 G HN 0.075 nan 8.290 nan 0.000 0.520 226 L N 0.635 121.908 121.223 0.082 0.000 1.961 226 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 226 L C 2.892 179.825 176.870 0.106 0.000 1.072 226 L CA 3.357 58.324 54.840 0.212 0.000 0.749 226 L CB -1.131 41.040 42.059 0.186 0.000 0.889 226 L HN 0.953 nan 8.230 nan 0.000 0.432 227 S N -0.143 115.592 115.700 0.059 0.000 2.488 227 S HA -0.135 4.335 4.470 -0.000 0.000 0.246 227 S C 1.771 176.391 174.600 0.033 0.000 0.992 227 S CA 0.959 59.183 58.200 0.039 0.000 0.963 227 S CB -0.622 62.597 63.200 0.031 0.000 0.754 227 S HN 0.680 nan 8.310 nan 0.000 0.519 228 A N -0.162 122.678 122.820 0.032 0.000 2.238 228 A HA 0.642 4.962 4.320 -0.000 0.000 0.210 228 A C 1.888 179.483 177.584 0.018 0.000 1.179 228 A CA 0.706 52.753 52.037 0.017 0.000 0.827 228 A CB -0.142 18.860 19.000 0.003 0.000 0.856 228 A HN 0.457 nan 8.150 nan 0.000 0.488 229 A N -0.892 121.953 122.820 0.041 0.000 2.055 229 A HA 0.276 4.596 4.320 -0.000 0.000 0.205 229 A C 1.941 179.526 177.584 0.001 0.000 1.235 229 A CA 0.679 52.733 52.037 0.027 0.000 0.822 229 A CB -0.389 18.658 19.000 0.078 0.000 0.903 229 A HN 0.351 nan 8.150 nan 0.000 0.473 230 M N 0.180 119.788 119.600 0.013 0.000 2.113 230 M HA -0.192 4.288 4.480 -0.000 0.000 0.255 230 M C -0.529 175.785 176.300 0.023 0.000 1.073 230 M CA 2.454 57.757 55.300 0.004 0.000 1.091 230 M CB -1.728 30.877 32.600 0.009 0.000 1.309 230 M HN 0.163 nan 8.290 nan 0.000 0.407 231 P HA -0.149 nan 4.420 nan 0.000 0.214 231 P C 1.661 178.963 177.300 0.003 0.000 1.169 231 P CA 1.442 64.588 63.100 0.076 0.000 0.908 231 P CB -0.164 31.544 31.700 0.013 0.000 0.791 232 V N -0.231 119.642 119.914 -0.068 0.000 2.392 232 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 232 V C 2.399 178.438 176.094 -0.092 0.000 1.059 232 V CA 2.137 64.361 62.300 -0.127 0.000 1.051 232 V CB -1.862 29.881 31.823 -0.134 0.000 0.658 232 V HN 0.121 nan 8.190 nan 0.000 0.455 233 A N 0.508 123.294 122.820 -0.056 0.000 1.841 233 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 233 A C 2.515 180.090 177.584 -0.014 0.000 1.199 233 A CA 2.449 54.453 52.037 -0.055 0.000 0.621 233 A CB -1.210 17.754 19.000 -0.060 0.000 0.835 233 A HN 0.602 nan 8.150 nan 0.000 0.445 234 A N -0.234 122.607 122.820 0.035 0.000 1.927 234 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 234 A C 2.150 179.833 177.584 0.164 0.000 1.185 234 A CA 1.866 53.961 52.037 0.096 0.000 0.639 234 A CB -0.790 18.295 19.000 0.141 0.000 0.820 234 A HN 0.555 nan 8.150 nan 0.000 0.451 235 I N -0.574 120.080 120.570 0.141 0.000 2.179 235 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 235 I C 2.442 178.569 176.117 0.017 0.000 1.088 235 I CA 1.295 62.627 61.300 0.053 0.000 1.357 235 I CB -0.369 37.512 38.000 -0.197 0.000 1.051 235 I HN 0.318 nan 8.210 nan 0.000 0.409 236 L N 0.319 121.521 121.223 -0.036 0.000 2.083 236 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 236 L C 2.514 179.419 176.870 0.057 0.000 1.083 236 L CA 1.438 56.271 54.840 -0.012 0.000 0.752 236 L CB -0.426 41.601 42.059 -0.054 0.000 0.899 236 L HN 0.254 nan 8.230 nan 0.000 0.433 237 I N -0.100 120.495 120.570 0.041 0.000 2.058 237 I HA -0.363 3.807 4.170 -0.000 0.000 0.235 237 I C 2.506 178.683 176.117 0.100 0.000 1.053 237 I CA 1.545 62.873 61.300 0.048 0.000 1.313 237 I CB -0.435 37.576 38.000 0.019 0.000 1.039 237 I HN 0.189 nan 8.210 nan 0.000 0.396 238 L N 0.332 121.626 121.223 0.118 0.000 2.021 238 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 238 L C 2.655 179.641 176.870 0.194 0.000 1.074 238 L CA 1.446 56.378 54.840 0.153 0.000 0.760 238 L CB -0.759 41.415 42.059 0.192 0.000 0.889 238 L HN 0.365 nan 8.230 nan 0.000 0.433 239 L N -0.794 120.553 121.223 0.206 0.000 2.129 239 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 239 L C 2.581 179.656 176.870 0.341 0.000 1.087 239 L CA 1.393 56.395 54.840 0.269 0.000 0.757 239 L CB -0.042 42.150 42.059 0.223 0.000 0.896 239 L HN 0.279 nan 8.230 nan 0.000 0.434 240 S N -0.581 115.306 115.700 0.312 0.000 2.371 240 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 240 S C 1.810 176.657 174.600 0.412 0.000 1.036 240 S CA 0.536 58.984 58.200 0.413 0.000 0.965 240 S CB -0.098 63.267 63.200 0.275 0.000 0.845 240 S HN 0.322 nan 8.310 nan 0.000 0.475 241 L N 1.493 122.865 121.223 0.248 0.000 2.021 241 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 241 L C 2.773 179.776 176.870 0.221 0.000 1.074 241 L CA 1.555 56.517 54.840 0.203 0.000 0.760 241 L CB -0.942 41.195 42.059 0.130 0.000 0.889 241 L HN 0.334 nan 8.230 nan 0.000 0.433 242 A N -0.040 122.903 122.820 0.205 0.000 1.841 242 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 242 A C 2.282 179.952 177.584 0.144 0.000 1.199 242 A CA 2.062 54.197 52.037 0.164 0.000 0.621 242 A CB -1.074 18.026 19.000 0.167 0.000 0.835 242 A HN 0.178 nan 8.150 nan 0.000 0.445 243 V N -1.218 118.796 119.914 0.166 0.000 2.370 243 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 243 V C 2.313 178.278 176.094 -0.215 0.000 1.068 243 V CA 2.385 64.683 62.300 -0.004 0.000 1.061 243 V CB -0.988 30.852 31.823 0.028 0.000 0.656 243 V HN 0.550 nan 8.190 nan 0.000 0.455 244 F N -1.192 118.822 119.950 0.107 0.000 2.220 244 F HA 0.034 4.561 4.527 -0.000 0.000 0.290 244 F C 2.243 178.071 175.800 0.048 0.000 1.080 244 F CA 0.920 58.966 58.000 0.077 0.000 1.318 244 F CB -0.702 38.347 39.000 0.083 0.000 1.063 244 F HN -0.146 nan 8.300 nan 0.000 0.498 245 V N 0.244 120.282 119.914 0.207 0.000 2.469 245 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 245 V C 2.510 178.643 176.094 0.065 0.000 1.064 245 V CA 1.729 64.101 62.300 0.120 0.000 1.066 245 V CB -1.217 30.667 31.823 0.102 0.000 0.667 245 V HN 0.355 nan 8.190 nan 0.000 0.461 246 A N -0.164 122.681 122.820 0.042 0.000 1.845 246 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 246 A C 2.195 179.761 177.584 -0.029 0.000 1.195 246 A CA 1.944 53.981 52.037 0.000 0.000 0.616 246 A CB -0.628 18.361 19.000 -0.018 0.000 0.832 246 A HN 0.477 nan 8.150 nan 0.000 0.443 247 L N -1.188 119.993 121.223 -0.069 0.000 2.079 247 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 247 L C 2.921 179.775 176.870 -0.028 0.000 1.081 247 L CA 1.534 56.322 54.840 -0.088 0.000 0.752 247 L CB -0.443 41.520 42.059 -0.159 0.000 0.896 247 L HN 0.391 nan 8.230 nan 0.000 0.433 248 R N -0.032 120.479 120.500 0.018 0.000 2.075 248 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 248 R C 2.174 178.478 176.300 0.007 0.000 1.126 248 R CA 1.193 57.309 56.100 0.026 0.000 0.963 248 R CB -0.197 30.136 30.300 0.054 0.000 0.858 248 R HN 0.350 nan 8.270 nan 0.000 0.435 249 I N 0.792 121.366 120.570 0.007 0.000 3.001 249 I HA -0.155 4.015 4.170 -0.000 0.000 0.268 249 I C 1.070 177.180 176.117 -0.013 0.000 1.267 249 I CA 0.992 62.292 61.300 0.000 0.000 1.472 249 I CB 0.136 38.140 38.000 0.006 0.000 1.089 249 I HN 0.138 nan 8.210 nan 0.000 0.468 250 I N -0.404 120.153 120.570 -0.023 0.000 3.856 250 I HA 0.072 4.242 4.170 -0.000 0.000 0.333 250 I C 0.733 176.827 176.117 -0.037 0.000 1.525 250 I CA 0.106 61.386 61.300 -0.034 0.000 1.173 250 I CB 0.442 38.413 38.000 -0.049 0.000 1.175 250 I HN -0.071 nan 8.210 nan 0.000 0.424 251 V N -0.462 119.434 119.914 -0.031 0.000 3.487 251 V HA 0.320 4.440 4.120 -0.000 0.000 0.263 251 V C 0.688 176.763 176.094 -0.033 0.000 1.722 251 V CA 0.138 62.416 62.300 -0.036 0.000 1.066 251 V CB 0.923 32.723 31.823 -0.038 0.000 0.905 251 V HN 0.411 nan 8.190 nan 0.000 0.387 252 G N 0.000 108.787 108.800 -0.022 0.000 5.446 252 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 252 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925