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 3ojg_1_A DATA FIRST_RESID 3 DATA SEQUENCE EMVETVCGPV PVEQLGKTLI HEHFLFGYPG FQGDVTRGTF REDESLRVAV DATA SEQUENCE EAAEKMKRHG IQTVVDPTPN DCGRNPAFLR RVAEETGLNI ICATGYYYEG DATA SEQUENCE EGAPPYFQFR RLLGTAEDDI YDMFMAELTE GIADTGIKAG VIXLASSKGR DATA SEQUENCE ITEYEKMFFR AAARAQKETG AVIITHTQEG TMGPEQAAYL LEHGADPKKI DATA SEQUENCE VIGHMCGNTD PDYHRKTLAY GVYIAFDRFG IQGMVGAPTD EERVRTLLAL DATA SEQUENCE LRDGYEKQIM LSHNTVNVWL GRPFTLPEPF AEMMKNWHVE HLFVNIIPAL DATA SEQUENCE KNEGIRDEVL EQMFIGNPAA LFS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.028 0.000 1.382 3 E CA 0.000 56.421 56.400 0.035 0.000 0.976 3 E CB 0.000 29.718 29.700 0.029 0.000 0.812 4 M N 1.434 121.050 119.600 0.027 0.000 2.598 4 M HA 0.641 5.124 4.480 0.004 0.000 0.317 4 M C -0.665 175.642 176.300 0.012 0.000 1.179 4 M CA -1.073 54.233 55.300 0.009 0.000 0.936 4 M CB 1.588 34.191 32.600 0.005 0.000 1.713 4 M HN 0.202 nan 8.290 nan 0.000 0.460 5 V N 1.691 121.585 119.914 -0.033 0.000 2.789 5 V HA 0.414 4.536 4.120 0.004 0.000 0.311 5 V C -0.653 175.395 176.094 -0.075 0.000 1.073 5 V CA -0.577 61.688 62.300 -0.059 0.000 0.921 5 V CB 2.298 33.987 31.823 -0.223 0.000 1.009 5 V HN 0.803 nan 8.190 nan 0.000 0.426 6 E N 3.714 123.887 120.200 -0.045 0.000 2.290 6 E HA 0.344 4.697 4.350 0.004 0.000 0.277 6 E C 0.124 176.682 176.600 -0.070 0.000 1.035 6 E CA 0.134 56.509 56.400 -0.041 0.000 0.873 6 E CB 1.397 31.090 29.700 -0.011 0.000 1.029 6 E HN 0.932 nan 8.360 nan 0.000 0.419 7 T N -2.384 112.129 114.554 -0.068 0.000 2.927 7 T HA 0.278 4.630 4.350 0.004 0.000 0.286 7 T C 1.279 175.952 174.700 -0.045 0.000 1.040 7 T CA -0.411 61.646 62.100 -0.071 0.000 1.010 7 T CB 0.959 69.776 68.868 -0.084 0.000 1.177 7 T HN 0.155 nan 8.240 nan 0.000 0.546 8 V N -1.975 117.913 119.914 -0.043 0.000 3.241 8 V HA 0.084 4.207 4.120 0.004 0.000 0.269 8 V C 1.455 177.523 176.094 -0.043 0.000 1.151 8 V CA 0.743 63.021 62.300 -0.037 0.000 1.158 8 V CB -1.801 29.996 31.823 -0.044 0.000 0.764 8 V HN 0.922 nan 8.190 nan 0.000 0.508 9 C N 1.178 120.449 119.300 -0.048 0.000 3.000 9 C HA 0.764 5.227 4.460 0.004 0.000 0.286 9 C C 1.348 176.316 174.990 -0.037 0.000 1.343 9 C CA -0.003 58.987 59.018 -0.046 0.000 1.742 9 C CB -1.406 26.302 27.740 -0.053 0.000 2.200 9 C HN 1.121 nan 8.230 nan 0.000 0.621 10 G N 1.673 110.452 108.800 -0.034 0.000 2.483 10 G HA2 -0.029 3.933 3.960 0.004 0.000 0.521 10 G HA3 -0.029 3.933 3.960 0.004 0.000 0.521 10 G C -3.334 171.546 174.900 -0.034 0.000 1.278 10 G CA -1.129 43.955 45.100 -0.028 0.000 0.965 10 G HN -0.022 nan 8.290 nan 0.000 0.504 11 P HA 0.478 nan 4.420 nan 0.000 0.271 11 P C -0.327 176.951 177.300 -0.037 0.000 1.220 11 P CA -0.164 62.919 63.100 -0.029 0.000 0.768 11 P CB 1.330 33.020 31.700 -0.017 0.000 0.848 12 V N 6.196 126.080 119.914 -0.050 0.000 2.709 12 V HA 0.381 4.503 4.120 0.004 0.000 0.308 12 V C -2.338 173.728 176.094 -0.046 0.000 1.062 12 V CA -2.408 59.861 62.300 -0.051 0.000 0.901 12 V CB 2.148 33.929 31.823 -0.071 0.000 1.003 12 V HN 0.404 nan 8.190 nan 0.000 0.425 13 P HA 0.088 nan 4.420 nan 0.000 0.264 13 P C 0.947 178.234 177.300 -0.022 0.000 1.193 13 P CA 0.198 63.288 63.100 -0.017 0.000 0.763 13 P CB 0.758 32.453 31.700 -0.009 0.000 0.810 14 V N 3.259 123.169 119.914 -0.006 0.000 2.594 14 V HA -0.225 3.898 4.120 0.004 0.000 0.253 14 V C 2.086 178.189 176.094 0.014 0.000 1.069 14 V CA 1.842 64.143 62.300 0.002 0.000 1.082 14 V CB -1.074 30.785 31.823 0.059 0.000 0.680 14 V HN 0.676 nan 8.190 nan 0.000 0.469 15 E N -0.185 120.024 120.200 0.016 0.000 2.338 15 E HA -0.204 4.148 4.350 0.004 0.000 0.197 15 E C 1.874 178.481 176.600 0.011 0.000 1.007 15 E CA 0.739 57.151 56.400 0.020 0.000 0.849 15 E CB 0.077 29.788 29.700 0.019 0.000 0.774 15 E HN 0.693 nan 8.360 nan 0.000 0.506 16 Q N -0.394 119.404 119.800 -0.003 0.000 2.247 16 Q HA 0.148 4.490 4.340 0.004 0.000 0.204 16 Q C 1.746 177.737 176.000 -0.015 0.000 0.872 16 Q CA -0.278 55.520 55.803 -0.008 0.000 0.951 16 Q CB 0.567 29.295 28.738 -0.016 0.000 1.099 16 Q HN 0.321 nan 8.270 nan 0.000 0.501 17 L N -0.036 121.177 121.223 -0.017 0.000 2.083 17 L HA -0.089 4.254 4.340 0.004 0.000 0.209 17 L C 1.387 178.264 176.870 0.012 0.000 1.083 17 L CA 1.052 55.878 54.840 -0.023 0.000 0.752 17 L CB -1.039 40.996 42.059 -0.040 0.000 0.899 17 L HN 0.425 nan 8.230 nan 0.000 0.433 18 G N 0.363 109.181 108.800 0.030 0.000 2.578 18 G HA2 -0.391 3.572 3.960 0.004 0.000 0.275 18 G HA3 -0.391 3.572 3.960 0.004 0.000 0.275 18 G C 0.022 174.970 174.900 0.080 0.000 1.271 18 G CA 0.158 45.286 45.100 0.046 0.000 0.941 18 G HN 0.303 nan 8.290 nan 0.000 0.564 19 K N 0.702 121.152 120.400 0.083 0.000 2.436 19 K HA 0.405 4.727 4.320 0.004 0.000 0.282 19 K C -0.270 176.432 176.600 0.170 0.000 1.044 19 K CA 1.005 57.375 56.287 0.139 0.000 1.028 19 K CB -0.154 32.387 32.500 0.068 0.000 0.919 19 K HN 0.541 nan 8.250 nan 0.000 0.474 20 T N 4.751 119.465 114.554 0.266 0.000 2.861 20 T HA 0.362 4.715 4.350 0.004 0.000 0.287 20 T C -0.616 174.290 174.700 0.344 0.000 1.003 20 T CA -0.721 61.525 62.100 0.242 0.000 0.977 20 T CB 0.890 69.865 68.868 0.179 0.000 0.996 20 T HN 0.411 nan 8.240 nan 0.000 0.448 21 L N 3.326 124.726 121.223 0.295 0.000 2.272 21 L HA 0.453 4.795 4.340 0.004 0.000 0.289 21 L C 0.941 177.931 176.870 0.200 0.000 1.032 21 L CA -0.595 54.424 54.840 0.298 0.000 0.810 21 L CB 1.215 43.469 42.059 0.324 0.000 1.205 21 L HN 0.615 nan 8.230 nan 0.000 0.422 22 I N 2.091 122.765 120.570 0.173 0.000 3.251 22 I HA -0.025 4.148 4.170 0.004 0.000 0.277 22 I C 0.302 176.511 176.117 0.153 0.000 1.268 22 I CA 0.856 62.241 61.300 0.141 0.000 1.449 22 I CB -0.152 37.905 38.000 0.095 0.000 1.083 22 I HN 0.564 nan 8.210 nan 0.000 0.464 23 H N 0.661 119.769 119.070 0.063 0.000 3.139 23 H HA 0.358 4.916 4.556 0.004 0.000 0.322 23 H C -1.300 174.019 175.328 -0.014 0.000 1.345 23 H CA -0.583 55.473 56.048 0.012 0.000 1.637 23 H CB 0.359 30.163 29.762 0.069 0.000 1.959 23 H HN 0.027 nan 8.280 nan 0.000 0.586 24 E N 2.900 123.103 120.200 0.005 0.000 2.383 24 E HA 0.253 4.606 4.350 0.004 0.000 0.275 24 E C -0.958 175.426 176.600 -0.360 0.000 0.918 24 E CA -0.880 55.465 56.400 -0.092 0.000 0.764 24 E CB 2.152 31.774 29.700 -0.131 0.000 1.252 24 E HN 0.568 nan 8.360 nan 0.000 0.449 25 H N 1.841 120.825 119.070 -0.144 0.000 2.539 25 H HA 0.267 4.824 4.556 0.003 0.000 0.332 25 H C 0.422 175.603 175.328 -0.245 0.000 1.031 25 H CA -0.312 55.655 56.048 -0.135 0.000 1.206 25 H CB 0.928 30.627 29.762 -0.106 0.000 1.446 25 H HN 0.426 nan 8.280 nan 0.000 0.496 26 F N 1.238 121.253 119.950 0.108 0.000 2.098 26 F HA -0.021 4.509 4.527 0.004 0.000 0.294 26 F C 1.055 176.891 175.800 0.061 0.000 1.107 26 F CA 0.855 58.925 58.000 0.117 0.000 1.234 26 F CB 0.322 39.452 39.000 0.216 0.000 1.002 26 F HN 0.163 nan 8.300 nan 0.000 0.472 27 L N -1.138 120.203 121.223 0.196 0.000 2.333 27 L HA 0.494 4.836 4.340 0.004 0.000 0.269 27 L C -1.354 175.475 176.870 -0.069 0.000 1.010 27 L CA -0.871 53.941 54.840 -0.046 0.000 0.818 27 L CB 2.236 44.161 42.059 -0.223 0.000 1.306 27 L HN -0.102 nan 8.230 nan 0.000 0.430 28 F N 0.417 120.100 119.950 -0.446 0.000 2.654 28 F HA 0.690 5.219 4.527 0.004 0.000 0.314 28 F C -0.589 174.850 175.800 -0.601 0.000 1.116 28 F CA -0.371 57.279 58.000 -0.585 0.000 1.017 28 F CB 1.954 40.455 39.000 -0.831 0.000 1.285 28 F HN 0.396 nan 8.300 nan 0.000 0.448 29 G N 3.558 111.619 108.800 -1.231 0.000 2.591 29 G HA2 0.478 4.440 3.960 0.004 0.000 0.306 29 G HA3 0.478 4.440 3.960 0.004 0.000 0.306 29 G C -2.229 172.230 174.900 -0.734 0.000 1.334 29 G CA -0.652 43.922 45.100 -0.877 0.000 0.981 29 G HN 0.504 nan 8.290 nan 0.000 0.491 30 Y N 1.503 121.825 120.300 0.037 0.000 2.442 30 Y HA 0.255 4.807 4.550 0.003 0.000 0.330 30 Y C -1.572 174.464 175.900 0.227 0.000 1.129 30 Y CA -1.495 56.697 58.100 0.153 0.000 1.365 30 Y CB 0.706 39.328 38.460 0.271 0.000 1.233 30 Y HN 0.273 nan 8.280 nan 0.000 0.529 31 P HA 0.026 nan 4.420 nan 0.000 0.261 31 P C 0.730 178.092 177.300 0.104 0.000 1.173 31 P CA 1.826 65.013 63.100 0.145 0.000 0.760 31 P CB 0.423 32.181 31.700 0.097 0.000 0.783 32 G N 2.754 111.525 108.800 -0.049 0.000 2.231 32 G HA2 -0.301 3.661 3.960 0.004 0.000 0.206 32 G HA3 -0.301 3.661 3.960 0.004 0.000 0.206 32 G C 0.701 175.574 174.900 -0.045 0.000 0.996 32 G CA 0.168 45.236 45.100 -0.053 0.000 0.645 32 G HN 0.530 nan 8.290 nan 0.000 0.498 33 F N 1.463 121.431 119.950 0.029 0.000 2.269 33 F HA 0.134 4.665 4.527 0.007 0.000 0.301 33 F C 2.249 178.060 175.800 0.019 0.000 1.082 33 F CA 1.846 59.871 58.000 0.042 0.000 1.360 33 F CB -0.562 38.468 39.000 0.051 0.000 1.041 33 F HN 0.266 nan 8.300 nan 0.000 0.512 34 Q N 1.406 120.734 119.800 -0.787 0.000 2.226 34 Q HA 0.021 4.364 4.340 0.004 0.000 0.204 34 Q C 2.405 178.292 176.000 -0.188 0.000 0.975 34 Q CA 1.510 56.999 55.803 -0.524 0.000 0.866 34 Q CB -0.921 27.438 28.738 -0.631 0.000 0.915 34 Q HN 0.612 nan 8.270 nan 0.000 0.440 35 G N -0.025 108.689 108.800 -0.143 0.000 2.650 35 G HA2 -0.157 3.806 3.960 0.004 0.000 0.214 35 G HA3 -0.157 3.806 3.960 0.004 0.000 0.214 35 G C 0.405 175.299 174.900 -0.010 0.000 1.136 35 G CA 0.328 45.389 45.100 -0.065 0.000 0.789 35 G HN 0.190 nan 8.290 nan 0.000 0.536 36 D N -0.114 120.302 120.400 0.027 0.000 2.587 36 D HA 0.139 4.782 4.640 0.004 0.000 0.233 36 D C 1.897 178.247 176.300 0.084 0.000 1.213 36 D CA -0.337 53.702 54.000 0.065 0.000 0.827 36 D CB 0.423 41.283 40.800 0.100 0.000 1.006 36 D HN -0.032 nan 8.370 nan 0.000 0.490 37 V N -0.302 119.649 119.914 0.061 0.000 2.490 37 V HA -0.199 3.924 4.120 0.004 0.000 0.250 37 V C 1.922 178.057 176.094 0.068 0.000 1.061 37 V CA 2.228 64.573 62.300 0.075 0.000 1.064 37 V CB -0.275 31.576 31.823 0.047 0.000 0.670 37 V HN 0.291 nan 8.190 nan 0.000 0.461 38 T N 0.238 114.823 114.554 0.050 0.000 2.746 38 T HA -0.088 4.264 4.350 0.004 0.000 0.267 38 T C 1.873 176.603 174.700 0.050 0.000 1.039 38 T CA 1.293 63.419 62.100 0.043 0.000 1.142 38 T CB -0.174 68.713 68.868 0.031 0.000 0.866 38 T HN 0.349 nan 8.240 nan 0.000 0.444 39 R N 0.310 120.846 120.500 0.059 0.000 2.334 39 R HA 0.277 4.619 4.340 0.004 0.000 0.212 39 R C 1.390 177.741 176.300 0.085 0.000 0.897 39 R CA 0.117 56.255 56.100 0.064 0.000 1.056 39 R CB 0.401 30.737 30.300 0.060 0.000 1.046 39 R HN 0.357 nan 8.270 nan 0.000 0.513 40 G N 0.654 109.517 108.800 0.106 0.000 4.864 40 G HA2 0.014 3.976 3.960 0.004 0.000 0.280 40 G HA3 0.014 3.976 3.960 0.004 0.000 0.280 40 G C -0.222 174.775 174.900 0.162 0.000 1.239 40 G CA -0.174 45.011 45.100 0.142 0.000 0.951 40 G HN -0.068 nan 8.290 nan 0.000 0.583 41 T N 0.553 115.184 114.554 0.128 0.000 2.926 41 T HA 0.266 4.618 4.350 0.004 0.000 0.307 41 T C -0.178 174.630 174.700 0.179 0.000 1.059 41 T CA -0.138 62.047 62.100 0.142 0.000 1.122 41 T CB 0.202 69.125 68.868 0.092 0.000 0.972 41 T HN 0.166 nan 8.240 nan 0.000 0.545 42 F N 5.077 125.055 119.950 0.046 0.000 2.471 42 F HA 0.371 4.901 4.527 0.004 0.000 0.365 42 F C 0.687 176.493 175.800 0.010 0.000 1.095 42 F CA -0.854 57.154 58.000 0.013 0.000 1.174 42 F CB 0.207 39.203 39.000 -0.006 0.000 1.105 42 F HN 0.492 nan 8.300 nan 0.000 0.535 43 R N 5.383 125.577 120.500 -0.510 0.000 2.419 43 R HA 0.060 4.402 4.340 0.004 0.000 0.305 43 R C 1.150 177.005 176.300 -0.742 0.000 1.242 43 R CA -0.203 55.628 56.100 -0.449 0.000 1.105 43 R CB 0.543 30.704 30.300 -0.231 0.000 1.116 43 R HN 0.721 nan 8.270 nan 0.000 0.523 44 E N 2.189 122.018 120.200 -0.619 0.000 2.033 44 E HA -0.249 4.103 4.350 0.004 0.000 0.199 44 E C 0.674 177.178 176.600 -0.161 0.000 1.011 44 E CA 1.959 58.102 56.400 -0.428 0.000 0.815 44 E CB 0.183 29.849 29.700 -0.057 0.000 0.755 44 E HN 0.461 nan 8.360 nan 0.000 0.451 45 D N -0.638 119.700 120.400 -0.103 0.000 2.149 45 D HA -0.119 4.524 4.640 0.004 0.000 0.201 45 D C 1.889 178.168 176.300 -0.035 0.000 0.972 45 D CA 1.273 55.251 54.000 -0.037 0.000 0.835 45 D CB -0.327 40.453 40.800 -0.032 0.000 0.966 45 D HN 0.256 nan 8.370 nan 0.000 0.476 46 E N 0.726 120.881 120.200 -0.075 0.000 2.072 46 E HA -0.092 4.260 4.350 0.004 0.000 0.191 46 E C 1.872 178.460 176.600 -0.020 0.000 0.985 46 E CA 1.273 57.643 56.400 -0.051 0.000 0.801 46 E CB -0.176 29.483 29.700 -0.068 0.000 0.750 46 E HN -0.040 nan 8.360 nan 0.000 0.452 47 S N 0.096 115.757 115.700 -0.065 0.000 2.382 47 S HA -0.107 4.365 4.470 0.004 0.000 0.228 47 S C 1.699 176.482 174.600 0.304 0.000 1.027 47 S CA 0.966 59.197 58.200 0.053 0.000 0.991 47 S CB -0.398 62.722 63.200 -0.133 0.000 0.823 47 S HN 0.301 nan 8.310 nan 0.000 0.469 48 L N 2.169 123.576 121.223 0.307 0.000 2.017 48 L HA -0.024 4.319 4.340 0.004 0.000 0.208 48 L C 2.284 179.191 176.870 0.061 0.000 1.073 48 L CA 1.686 56.632 54.840 0.177 0.000 0.745 48 L CB -0.489 41.592 42.059 0.037 0.000 0.894 48 L HN 0.125 nan 8.230 nan 0.000 0.432 49 R N -1.217 119.309 120.500 0.044 0.000 2.083 49 R HA -0.158 4.185 4.340 0.004 0.000 0.237 49 R C 2.120 178.448 176.300 0.046 0.000 1.137 49 R CA 1.761 57.874 56.100 0.022 0.000 0.951 49 R CB -0.683 29.622 30.300 0.008 0.000 0.851 49 R HN 0.320 nan 8.270 nan 0.000 0.434 50 V N 0.815 120.776 119.914 0.077 0.000 2.295 50 V HA -0.238 3.884 4.120 0.004 0.000 0.246 50 V C 2.463 178.643 176.094 0.144 0.000 1.049 50 V CA 1.966 64.321 62.300 0.091 0.000 1.024 50 V CB -0.723 31.153 31.823 0.088 0.000 0.648 50 V HN 0.418 nan 8.190 nan 0.000 0.447 51 A N -0.352 122.603 122.820 0.224 0.000 1.902 51 A HA -0.161 4.161 4.320 0.004 0.000 0.217 51 A C 2.389 180.083 177.584 0.184 0.000 1.181 51 A CA 2.048 54.280 52.037 0.325 0.000 0.623 51 A CB -0.687 18.546 19.000 0.389 0.000 0.818 51 A HN 0.331 nan 8.150 nan 0.000 0.443 52 V N 0.105 120.044 119.914 0.043 0.000 2.407 52 V HA -0.222 3.900 4.120 0.004 0.000 0.248 52 V C 2.611 178.727 176.094 0.038 0.000 1.055 52 V CA 2.391 64.684 62.300 -0.011 0.000 1.049 52 V CB -0.601 31.189 31.823 -0.055 0.000 0.662 52 V HN 0.749 nan 8.190 nan 0.000 0.455 53 E N 0.893 121.124 120.200 0.051 0.000 2.106 53 E HA -0.145 4.207 4.350 0.004 0.000 0.192 53 E C 2.079 178.720 176.600 0.069 0.000 0.984 53 E CA 1.574 58.000 56.400 0.043 0.000 0.806 53 E CB -0.421 29.297 29.700 0.029 0.000 0.750 53 E HN 0.506 nan 8.360 nan 0.000 0.458 54 A N 0.889 123.780 122.820 0.118 0.000 1.902 54 A HA -0.024 4.298 4.320 0.004 0.000 0.217 54 A C 2.474 180.158 177.584 0.168 0.000 1.181 54 A CA 2.058 54.172 52.037 0.128 0.000 0.623 54 A CB -1.081 18.004 19.000 0.142 0.000 0.818 54 A HN 0.395 nan 8.150 nan 0.000 0.443 55 A N -0.398 122.572 122.820 0.249 0.000 1.902 55 A HA -0.164 4.159 4.320 0.004 0.000 0.217 55 A C 1.944 179.583 177.584 0.091 0.000 1.181 55 A CA 1.738 53.904 52.037 0.215 0.000 0.623 55 A CB -0.421 18.663 19.000 0.140 0.000 0.818 55 A HN 0.472 nan 8.150 nan 0.000 0.443 56 E N 0.212 120.441 120.200 0.049 0.000 2.106 56 E HA -0.144 4.209 4.350 0.004 0.000 0.192 56 E C 1.939 178.532 176.600 -0.012 0.000 0.984 56 E CA 1.106 57.507 56.400 0.003 0.000 0.806 56 E CB -0.304 29.390 29.700 -0.011 0.000 0.750 56 E HN 0.655 nan 8.360 nan 0.000 0.458 57 K N 0.214 120.627 120.400 0.021 0.000 2.057 57 K HA -0.056 4.266 4.320 0.004 0.000 0.207 57 K C 2.284 178.915 176.600 0.052 0.000 1.049 57 K CA 1.254 57.560 56.287 0.033 0.000 0.931 57 K CB -0.143 32.409 32.500 0.087 0.000 0.714 57 K HN 0.106 nan 8.250 nan 0.000 0.440 58 M N 0.655 120.299 119.600 0.073 0.000 2.132 58 M HA -0.167 4.315 4.480 0.004 0.000 0.263 58 M C 1.972 178.233 176.300 -0.065 0.000 1.065 58 M CA 1.608 56.941 55.300 0.055 0.000 1.122 58 M CB -0.176 32.493 32.600 0.116 0.000 1.365 58 M HN 0.021 nan 8.290 nan 0.000 0.411 59 K N 0.001 120.371 120.400 -0.049 0.000 2.103 59 K HA -0.125 4.197 4.320 0.004 0.000 0.207 59 K C 1.916 178.422 176.600 -0.157 0.000 1.048 59 K CA 1.155 57.391 56.287 -0.085 0.000 0.930 59 K CB -0.151 32.315 32.500 -0.056 0.000 0.716 59 K HN 0.330 nan 8.250 nan 0.000 0.444 60 R N -0.090 120.282 120.500 -0.213 0.000 2.237 60 R HA -0.066 4.277 4.340 0.004 0.000 0.219 60 R C 1.082 177.084 176.300 -0.496 0.000 1.080 60 R CA 0.772 56.672 56.100 -0.334 0.000 0.995 60 R CB -0.058 30.014 30.300 -0.381 0.000 0.875 60 R HN 0.347 nan 8.270 nan 0.000 0.462 61 H N -1.238 117.648 119.070 -0.307 0.000 2.542 61 H HA 0.203 4.759 4.556 0.001 0.000 0.283 61 H C 1.194 176.214 175.328 -0.514 0.000 1.059 61 H CA 0.700 56.443 56.048 -0.508 0.000 1.162 61 H CB 1.247 30.422 29.762 -0.979 0.000 1.539 61 H HN 0.452 nan 8.280 nan 0.000 0.543 62 G N 0.976 109.626 108.800 -0.250 0.000 2.194 62 G HA2 -0.238 3.724 3.960 0.004 0.000 0.236 62 G HA3 -0.238 3.724 3.960 0.004 0.000 0.236 62 G C 0.276 175.095 174.900 -0.136 0.000 0.987 62 G CA -0.216 44.780 45.100 -0.174 0.000 0.635 62 G HN 0.191 nan 8.290 nan 0.000 0.520 63 I N 1.225 121.697 120.570 -0.163 0.000 2.618 63 I HA 0.148 4.321 4.170 0.004 0.000 0.284 63 I C 1.384 177.497 176.117 -0.007 0.000 1.146 63 I CA 0.848 62.121 61.300 -0.045 0.000 1.425 63 I CB 0.987 38.995 38.000 0.012 0.000 1.383 63 I HN 0.366 nan 8.210 nan 0.000 0.562 64 Q N 2.890 122.703 119.800 0.022 0.000 2.316 64 Q HA 0.170 4.512 4.340 0.004 0.000 0.235 64 Q C -0.311 175.704 176.000 0.025 0.000 0.863 64 Q CA 0.414 56.224 55.803 0.012 0.000 0.939 64 Q CB 0.954 29.694 28.738 0.004 0.000 1.108 64 Q HN 0.690 nan 8.270 nan 0.000 0.522 65 T N 0.374 114.960 114.554 0.053 0.000 2.952 65 T HA 0.510 4.863 4.350 0.004 0.000 0.305 65 T C -1.247 173.511 174.700 0.097 0.000 1.064 65 T CA -0.459 61.670 62.100 0.048 0.000 1.008 65 T CB 2.407 71.279 68.868 0.007 0.000 1.078 65 T HN -0.214 nan 8.240 nan 0.000 0.459 66 V N 2.938 122.915 119.914 0.106 0.000 2.588 66 V HA 0.494 4.616 4.120 0.004 0.000 0.304 66 V C -0.354 175.800 176.094 0.099 0.000 1.042 66 V CA -0.806 61.575 62.300 0.135 0.000 0.877 66 V CB 2.142 34.082 31.823 0.196 0.000 0.996 66 V HN 0.748 nan 8.190 nan 0.000 0.425 67 V N 3.616 123.578 119.914 0.080 0.000 2.385 67 V HA 0.349 4.472 4.120 0.004 0.000 0.269 67 V C -0.169 175.906 176.094 -0.032 0.000 1.043 67 V CA -0.250 62.076 62.300 0.044 0.000 0.906 67 V CB 1.468 33.341 31.823 0.083 0.000 0.995 67 V HN 0.890 nan 8.190 nan 0.000 0.467 68 D N 7.906 128.293 120.400 -0.022 0.000 2.472 68 D HA 0.342 4.984 4.640 0.004 0.000 0.234 68 D C -2.277 173.953 176.300 -0.115 0.000 1.088 68 D CA -1.978 51.969 54.000 -0.087 0.000 0.882 68 D CB 2.169 43.040 40.800 0.118 0.000 1.037 68 D HN 0.291 nan 8.370 nan 0.000 0.520 69 P HA 0.152 nan 4.420 nan 0.000 0.236 69 P C -0.246 177.064 177.300 0.016 0.000 1.749 69 P CA -0.350 62.653 63.100 -0.161 0.000 0.994 69 P CB -0.258 31.250 31.700 -0.319 0.000 1.599 70 T N 3.022 117.649 114.554 0.123 0.000 2.871 70 T HA 0.112 4.465 4.350 0.004 0.000 0.296 70 T C -2.197 172.562 174.700 0.099 0.000 0.998 70 T CA -0.312 61.953 62.100 0.273 0.000 1.162 70 T CB -0.403 68.615 68.868 0.250 0.000 0.947 70 T HN 0.141 nan 8.240 nan 0.000 0.536 71 P HA 0.175 nan 4.420 nan 0.000 0.270 71 P C 0.699 177.932 177.300 -0.112 0.000 1.223 71 P CA -0.453 62.642 63.100 -0.009 0.000 0.785 71 P CB 0.518 32.209 31.700 -0.015 0.000 0.923 72 N N 1.331 119.944 118.700 -0.145 0.000 2.137 72 N HA -0.173 4.569 4.740 0.004 0.000 0.190 72 N C 0.883 176.179 175.510 -0.356 0.000 1.017 72 N CA 1.536 54.449 53.050 -0.228 0.000 0.859 72 N CB -0.636 37.718 38.487 -0.220 0.000 1.002 72 N HN 0.563 nan 8.380 nan 0.000 0.428 73 D N -1.362 118.738 120.400 -0.500 0.000 2.339 73 D HA 0.060 4.702 4.640 0.004 0.000 0.217 73 D C 0.015 176.204 176.300 -0.185 0.000 1.050 73 D CA -0.009 53.782 54.000 -0.348 0.000 0.856 73 D CB -0.689 39.923 40.800 -0.314 0.000 0.922 73 D HN 0.144 nan 8.370 nan 0.000 0.518 74 C N 0.401 119.546 119.300 -0.258 0.000 2.638 74 C HA 0.695 5.157 4.460 0.004 0.000 0.282 74 C C 1.603 176.316 174.990 -0.461 0.000 1.473 74 C CA -0.177 58.568 59.018 -0.455 0.000 1.781 74 C CB -0.608 26.615 27.740 -0.862 0.000 2.780 74 C HN 0.568 nan 8.230 nan 0.000 0.531 75 G N 1.720 110.423 108.800 -0.162 0.000 2.141 75 G HA2 -0.246 3.717 3.960 0.004 0.000 0.242 75 G HA3 -0.246 3.717 3.960 0.004 0.000 0.242 75 G C 0.316 175.093 174.900 -0.205 0.000 0.982 75 G CA 0.034 45.029 45.100 -0.175 0.000 0.662 75 G HN 0.669 nan 8.290 nan 0.000 0.527 76 R N 0.353 120.766 120.500 -0.144 0.000 2.500 76 R HA 0.114 4.457 4.340 0.004 0.000 0.281 76 R C -0.365 175.897 176.300 -0.063 0.000 0.953 76 R CA 0.834 56.892 56.100 -0.071 0.000 1.108 76 R CB 0.076 30.356 30.300 -0.034 0.000 0.901 76 R HN 0.202 nan 8.270 nan 0.000 0.410 77 N N 5.619 124.305 118.700 -0.024 0.000 2.710 77 N HA 0.215 4.958 4.740 0.004 0.000 0.244 77 N C -2.440 173.124 175.510 0.090 0.000 1.321 77 N CA -1.738 51.312 53.050 -0.001 0.000 0.758 77 N CB 1.670 40.103 38.487 -0.090 0.000 1.284 77 N HN 0.339 nan 8.380 nan 0.000 0.530 78 P HA 0.002 nan 4.420 nan 0.000 0.217 78 P C 1.077 178.409 177.300 0.053 0.000 1.150 78 P CA 0.968 64.103 63.100 0.057 0.000 0.832 78 P CB 0.372 32.094 31.700 0.037 0.000 0.787 79 A N -1.211 121.646 122.820 0.062 0.000 1.972 79 A HA -0.186 4.137 4.320 0.004 0.000 0.219 79 A C 2.064 179.689 177.584 0.069 0.000 1.169 79 A CA 1.185 53.253 52.037 0.051 0.000 0.635 79 A CB -1.788 17.245 19.000 0.057 0.000 0.810 79 A HN 0.171 nan 8.150 nan 0.000 0.446 80 F N 0.588 120.532 119.950 -0.010 0.000 2.146 80 F HA -0.077 4.451 4.527 0.002 0.000 0.298 80 F C 1.849 177.613 175.800 -0.059 0.000 1.096 80 F CA 1.481 59.481 58.000 0.001 0.000 1.275 80 F CB -0.180 38.846 39.000 0.043 0.000 1.008 80 F HN 0.131 nan 8.300 nan 0.000 0.480 81 L N 0.117 121.348 121.223 0.013 0.000 2.046 81 L HA -0.224 4.119 4.340 0.004 0.000 0.208 81 L C 2.668 179.391 176.870 -0.245 0.000 1.077 81 L CA 1.723 56.469 54.840 -0.157 0.000 0.747 81 L CB -0.795 41.257 42.059 -0.012 0.000 0.896 81 L HN 0.132 nan 8.230 nan 0.000 0.432 82 R N 0.434 120.844 120.500 -0.149 0.000 2.096 82 R HA -0.157 4.186 4.340 0.004 0.000 0.235 82 R C 2.470 178.654 176.300 -0.192 0.000 1.127 82 R CA 1.272 57.288 56.100 -0.139 0.000 0.968 82 R CB -0.050 30.204 30.300 -0.078 0.000 0.861 82 R HN 0.270 nan 8.270 nan 0.000 0.440 83 R N -0.306 120.043 120.500 -0.251 0.000 2.081 83 R HA -0.097 4.245 4.340 0.004 0.000 0.235 83 R C 2.259 178.357 176.300 -0.338 0.000 1.131 83 R CA 1.636 57.570 56.100 -0.277 0.000 0.960 83 R CB -0.329 29.782 30.300 -0.315 0.000 0.856 83 R HN 0.117 nan 8.270 nan 0.000 0.436 84 V N 1.022 120.644 119.914 -0.488 0.000 2.295 84 V HA -0.250 3.872 4.120 0.004 0.000 0.246 84 V C 2.470 178.373 176.094 -0.318 0.000 1.049 84 V CA 2.033 64.048 62.300 -0.475 0.000 1.024 84 V CB -0.747 30.638 31.823 -0.731 0.000 0.648 84 V HN 0.406 nan 8.190 nan 0.000 0.447 85 A N -0.377 122.276 122.820 -0.278 0.000 1.898 85 A HA -0.218 4.105 4.320 0.004 0.000 0.216 85 A C 2.167 179.669 177.584 -0.136 0.000 1.181 85 A CA 1.713 53.642 52.037 -0.180 0.000 0.620 85 A CB -0.492 18.421 19.000 -0.146 0.000 0.819 85 A HN 0.610 nan 8.150 nan 0.000 0.442 86 E N -0.632 119.487 120.200 -0.135 0.000 2.153 86 E HA -0.181 4.172 4.350 0.004 0.000 0.194 86 E C 1.957 178.498 176.600 -0.099 0.000 0.988 86 E CA 0.989 57.327 56.400 -0.103 0.000 0.811 86 E CB -0.036 29.607 29.700 -0.096 0.000 0.746 86 E HN 0.577 nan 8.360 nan 0.000 0.466 87 E N -0.114 120.012 120.200 -0.124 0.000 2.076 87 E HA -0.091 4.262 4.350 0.004 0.000 0.190 87 E C 2.153 178.699 176.600 -0.090 0.000 0.979 87 E CA 1.636 57.971 56.400 -0.108 0.000 0.807 87 E CB 0.237 29.858 29.700 -0.130 0.000 0.761 87 E HN 0.341 nan 8.360 nan 0.000 0.454 88 T N -4.226 110.269 114.554 -0.099 0.000 3.015 88 T HA 0.266 4.618 4.350 0.004 0.000 0.250 88 T C 1.452 176.116 174.700 -0.061 0.000 1.057 88 T CA 0.886 62.941 62.100 -0.075 0.000 1.066 88 T CB 0.745 69.570 68.868 -0.072 0.000 0.959 88 T HN 0.217 nan 8.240 nan 0.000 0.488 89 G N 1.107 109.866 108.800 -0.067 0.000 2.176 89 G HA2 -0.197 3.765 3.960 0.004 0.000 0.253 89 G HA3 -0.197 3.765 3.960 0.004 0.000 0.253 89 G C -0.143 174.729 174.900 -0.047 0.000 0.979 89 G CA 0.094 45.161 45.100 -0.054 0.000 0.641 89 G HN 0.701 nan 8.290 nan 0.000 0.530 90 L N 1.828 123.023 121.223 -0.047 0.000 2.410 90 L HA 0.443 4.786 4.340 0.004 0.000 0.273 90 L C 0.280 177.130 176.870 -0.033 0.000 1.152 90 L CA -0.784 54.043 54.840 -0.022 0.000 0.855 90 L CB 0.373 42.437 42.059 0.007 0.000 1.129 90 L HN 0.205 nan 8.230 nan 0.000 0.463 91 N N 6.340 125.027 118.700 -0.022 0.000 2.475 91 N HA 0.265 5.008 4.740 0.004 0.000 0.267 91 N C -0.745 174.757 175.510 -0.014 0.000 1.169 91 N CA 0.254 53.282 53.050 -0.037 0.000 0.947 91 N CB 0.834 39.289 38.487 -0.053 0.000 1.061 91 N HN 0.486 nan 8.380 nan 0.000 0.466 92 I N 3.189 123.743 120.570 -0.027 0.000 2.447 92 I HA 0.389 4.561 4.170 0.004 0.000 0.287 92 I C -0.080 176.026 176.117 -0.019 0.000 1.023 92 I CA -0.618 60.690 61.300 0.014 0.000 1.083 92 I CB 1.537 39.548 38.000 0.019 0.000 1.245 92 I HN 0.205 nan 8.210 nan 0.000 0.434 93 I N 5.838 126.397 120.570 -0.019 0.000 2.377 93 I HA 0.393 4.566 4.170 0.004 0.000 0.293 93 I C 0.216 176.339 176.117 0.011 0.000 0.987 93 I CA -0.533 60.743 61.300 -0.040 0.000 1.185 93 I CB 1.409 39.340 38.000 -0.115 0.000 1.341 93 I HN 0.683 nan 8.210 nan 0.000 0.455 94 C N 3.870 123.179 119.300 0.015 0.000 2.531 94 C HA 0.994 5.456 4.460 0.004 0.000 0.369 94 C C 0.176 175.181 174.990 0.025 0.000 1.258 94 C CA -0.492 58.543 59.018 0.028 0.000 1.876 94 C CB 1.147 28.910 27.740 0.038 0.000 2.256 94 C HN 0.877 nan 8.230 nan 0.000 0.510 95 A N 0.267 123.101 122.820 0.024 0.000 2.350 95 A HA 0.834 5.157 4.320 0.004 0.000 0.318 95 A C -0.294 177.317 177.584 0.045 0.000 1.132 95 A CA -0.236 51.810 52.037 0.016 0.000 0.811 95 A CB 1.299 20.297 19.000 -0.002 0.000 1.313 95 A HN 1.310 nan 8.150 nan 0.000 0.454 96 T N -0.515 114.063 114.554 0.039 0.000 2.807 96 T HA 0.694 5.047 4.350 0.004 0.000 0.279 96 T C -0.153 174.659 174.700 0.186 0.000 0.993 96 T CA 0.500 62.687 62.100 0.145 0.000 0.970 96 T CB 0.745 69.731 68.868 0.195 0.000 0.950 96 T HN 2.271 nan 8.240 nan 0.000 0.441 97 G N 2.866 111.897 108.800 0.385 0.000 2.339 97 G HA2 0.377 4.339 3.960 0.004 0.000 0.302 97 G HA3 0.377 4.339 3.960 0.004 0.000 0.302 97 G C -2.463 172.690 174.900 0.422 0.000 1.425 97 G CA -0.829 44.578 45.100 0.512 0.000 0.899 97 G HN 0.582 nan 8.290 nan 0.000 0.619 98 Y N -0.495 119.861 120.300 0.093 0.000 2.487 98 Y HA 0.682 5.235 4.550 0.005 0.000 0.337 98 Y C 0.475 176.398 175.900 0.038 0.000 1.076 98 Y CA -0.859 57.233 58.100 -0.014 0.000 1.115 98 Y CB 1.483 39.791 38.460 -0.255 0.000 1.235 98 Y HN 0.653 nan 8.280 nan 0.000 0.468 99 Y N 1.849 122.204 120.300 0.092 0.000 2.220 99 Y HA 0.067 4.619 4.550 0.004 0.000 0.347 99 Y C 0.153 176.140 175.900 0.145 0.000 1.311 99 Y CA -1.256 56.910 58.100 0.109 0.000 1.593 99 Y CB 0.063 38.580 38.460 0.095 0.000 1.419 99 Y HN 0.562 nan 8.280 nan 0.000 0.614 100 Y N -0.182 119.931 120.300 -0.310 0.000 2.330 100 Y HA 0.179 4.731 4.550 0.003 0.000 0.341 100 Y C 1.480 177.362 175.900 -0.029 0.000 1.278 100 Y CA -0.339 57.660 58.100 -0.169 0.000 1.453 100 Y CB 0.149 38.431 38.460 -0.297 0.000 1.342 100 Y HN 0.743 nan 8.280 nan 0.000 0.590 101 E N 1.164 121.403 120.200 0.064 0.000 2.153 101 E HA -0.109 4.243 4.350 0.004 0.000 0.194 101 E C 2.085 178.514 176.600 -0.286 0.000 0.988 101 E CA 1.302 57.645 56.400 -0.095 0.000 0.811 101 E CB -0.545 29.163 29.700 0.013 0.000 0.746 101 E HN 1.101 nan 8.360 nan 0.000 0.466 102 G N 0.258 108.801 108.800 -0.428 0.000 2.408 102 G HA2 -0.210 3.753 3.960 0.004 0.000 0.217 102 G HA3 -0.210 3.753 3.960 0.004 0.000 0.217 102 G C 1.202 175.820 174.900 -0.469 0.000 1.150 102 G CA 0.623 45.509 45.100 -0.357 0.000 0.776 102 G HN 0.269 nan 8.290 nan 0.000 0.542 103 E N -0.444 119.221 120.200 -0.893 0.000 2.660 103 E HA 0.245 4.598 4.350 0.004 0.000 0.216 103 E C 1.197 177.810 176.600 0.021 0.000 0.986 103 E CA -0.291 55.922 56.400 -0.310 0.000 1.037 103 E CB 1.080 30.752 29.700 -0.047 0.000 1.041 103 E HN 0.316 nan 8.360 nan 0.000 0.480 104 G N 0.666 109.397 108.800 -0.114 0.000 2.606 104 G HA2 0.518 4.480 3.960 0.004 0.000 0.262 104 G HA3 0.518 4.480 3.960 0.004 0.000 0.262 104 G C -0.446 174.512 174.900 0.097 0.000 1.394 104 G CA -0.291 44.896 45.100 0.145 0.000 1.044 104 G HN 0.104 nan 8.290 nan 0.000 0.553 105 A N 0.482 123.409 122.820 0.178 0.000 3.047 105 A HA 0.605 4.927 4.320 0.004 0.000 0.337 105 A C -1.278 176.452 177.584 0.245 0.000 1.143 105 A CA -1.096 51.037 52.037 0.160 0.000 0.905 105 A CB 0.894 19.979 19.000 0.142 0.000 1.088 105 A HN 0.358 nan 8.150 nan 0.000 0.488 106 P HA -0.020 nan 4.420 nan 0.000 0.226 106 P C -1.668 175.687 177.300 0.091 0.000 1.153 106 P CA 0.895 63.901 63.100 -0.158 0.000 0.777 106 P CB -0.546 30.668 31.700 -0.810 0.000 0.794 107 P HA -0.188 nan 4.420 nan 0.000 0.216 107 P C 1.717 179.141 177.300 0.207 0.000 1.150 107 P CA 1.124 64.295 63.100 0.118 0.000 0.837 107 P CB -0.547 31.195 31.700 0.070 0.000 0.786 108 Y N -0.741 119.624 120.300 0.108 0.000 2.089 108 Y HA -0.197 4.355 4.550 0.005 0.000 0.282 108 Y C 2.005 177.932 175.900 0.046 0.000 1.139 108 Y CA 1.710 59.829 58.100 0.031 0.000 1.123 108 Y CB -1.005 37.415 38.460 -0.067 0.000 0.980 108 Y HN -0.193 nan 8.280 nan 0.000 0.493 109 F N 0.573 120.708 119.950 0.309 0.000 2.558 109 F HA -0.091 4.438 4.527 0.004 0.000 0.298 109 F C 2.324 178.224 175.800 0.167 0.000 1.119 109 F CA 1.081 59.163 58.000 0.136 0.000 1.451 109 F CB -0.531 38.549 39.000 0.133 0.000 1.091 109 F HN 0.183 nan 8.300 nan 0.000 0.563 110 Q N -1.094 118.949 119.800 0.406 0.000 2.167 110 Q HA -0.199 4.144 4.340 0.004 0.000 0.202 110 Q C 2.086 178.192 176.000 0.176 0.000 0.970 110 Q CA 1.448 57.414 55.803 0.272 0.000 0.855 110 Q CB -0.379 28.470 28.738 0.185 0.000 0.911 110 Q HN 0.456 nan 8.270 nan 0.000 0.438 111 F N 1.442 121.393 119.950 0.002 0.000 2.128 111 F HA -0.092 4.438 4.527 0.004 0.000 0.295 111 F C 1.988 177.735 175.800 -0.088 0.000 1.100 111 F CA 1.284 59.248 58.000 -0.061 0.000 1.260 111 F CB 0.062 38.998 39.000 -0.107 0.000 1.009 111 F HN -0.164 nan 8.300 nan 0.000 0.476 112 R N -0.086 120.302 120.500 -0.187 0.000 2.189 112 R HA -0.130 4.212 4.340 0.004 0.000 0.223 112 R C 2.362 178.565 176.300 -0.163 0.000 1.092 112 R CA 1.147 57.096 56.100 -0.252 0.000 0.989 112 R CB -0.458 29.747 30.300 -0.158 0.000 0.876 112 R HN 0.317 nan 8.270 nan 0.000 0.457 113 R N 0.965 121.425 120.500 -0.067 0.000 2.092 113 R HA -0.111 4.231 4.340 0.004 0.000 0.231 113 R C 2.122 178.362 176.300 -0.099 0.000 1.119 113 R CA 0.922 56.991 56.100 -0.052 0.000 0.970 113 R CB -0.178 30.137 30.300 0.026 0.000 0.864 113 R HN 0.106 nan 8.270 nan 0.000 0.440 114 L N 0.997 122.132 121.223 -0.147 0.000 2.131 114 L HA -0.087 4.256 4.340 0.004 0.000 0.210 114 L C 1.709 178.439 176.870 -0.234 0.000 1.092 114 L CA 1.605 56.339 54.840 -0.176 0.000 0.759 114 L CB -0.169 41.772 42.059 -0.197 0.000 0.903 114 L HN 0.237 nan 8.230 nan 0.000 0.435 115 L N -0.785 120.238 121.223 -0.333 0.000 2.395 115 L HA 0.153 4.496 4.340 0.004 0.000 0.218 115 L C 1.640 178.412 176.870 -0.164 0.000 1.130 115 L CA 0.684 55.356 54.840 -0.280 0.000 0.826 115 L CB -0.757 41.095 42.059 -0.346 0.000 0.941 115 L HN 0.544 nan 8.230 nan 0.000 0.451 116 G N 0.254 108.971 108.800 -0.139 0.000 2.141 116 G HA2 -0.290 3.673 3.960 0.004 0.000 0.242 116 G HA3 -0.290 3.673 3.960 0.004 0.000 0.242 116 G C 0.730 175.579 174.900 -0.086 0.000 0.982 116 G CA 0.586 45.629 45.100 -0.095 0.000 0.662 116 G HN 0.385 nan 8.290 nan 0.000 0.527 117 T N -3.677 110.822 114.554 -0.092 0.000 3.040 117 T HA 0.656 5.008 4.350 0.004 0.000 0.266 117 T C 2.244 176.905 174.700 -0.064 0.000 1.005 117 T CA 1.390 63.449 62.100 -0.069 0.000 0.906 117 T CB 0.508 69.343 68.868 -0.056 0.000 1.082 117 T HN 1.309 nan 8.240 nan 0.000 0.531 118 A N 2.425 125.202 122.820 -0.073 0.000 1.865 118 A HA -0.141 4.182 4.320 0.004 0.000 0.217 118 A C 2.268 179.685 177.584 -0.277 0.000 1.191 118 A CA 2.002 53.992 52.037 -0.077 0.000 0.623 118 A CB -0.881 18.084 19.000 -0.060 0.000 0.826 118 A HN 0.643 nan 8.150 nan 0.000 0.444 119 E N -0.642 119.400 120.200 -0.264 0.000 2.106 119 E HA -0.214 4.138 4.350 0.004 0.000 0.192 119 E C 1.326 177.785 176.600 -0.236 0.000 0.984 119 E CA 1.219 57.426 56.400 -0.320 0.000 0.806 119 E CB -0.102 29.466 29.700 -0.221 0.000 0.750 119 E HN 0.527 nan 8.360 nan 0.000 0.458 120 D N 0.715 121.032 120.400 -0.139 0.000 2.144 120 D HA -0.143 4.500 4.640 0.004 0.000 0.199 120 D C 1.416 177.701 176.300 -0.024 0.000 0.984 120 D CA 0.957 54.926 54.000 -0.053 0.000 0.834 120 D CB -0.235 40.544 40.800 -0.034 0.000 0.955 120 D HN 0.220 nan 8.370 nan 0.000 0.465 121 D N 0.045 120.404 120.400 -0.067 0.000 2.178 121 D HA -0.042 4.601 4.640 0.004 0.000 0.202 121 D C 2.262 178.473 176.300 -0.148 0.000 0.974 121 D CA 0.290 54.285 54.000 -0.009 0.000 0.841 121 D CB -0.086 40.804 40.800 0.150 0.000 0.953 121 D HN 0.285 nan 8.370 nan 0.000 0.478 122 I N 0.019 120.308 120.570 -0.467 0.000 2.202 122 I HA -0.272 3.901 4.170 0.004 0.000 0.242 122 I C 2.327 178.014 176.117 -0.717 0.000 1.091 122 I CA 0.771 61.559 61.300 -0.852 0.000 1.368 122 I CB -0.275 36.925 38.000 -1.333 0.000 1.058 122 I HN -0.032 nan 8.210 nan 0.000 0.410 123 Y N 1.940 121.947 120.300 -0.490 0.000 2.128 123 Y HA -0.376 4.176 4.550 0.004 0.000 0.284 123 Y C 2.155 177.998 175.900 -0.096 0.000 1.154 123 Y CA 2.214 60.182 58.100 -0.219 0.000 1.149 123 Y CB -0.489 37.904 38.460 -0.110 0.000 0.976 123 Y HN 0.263 nan 8.280 nan 0.000 0.505 124 D N -0.215 120.094 120.400 -0.152 0.000 2.123 124 D HA -0.274 4.368 4.640 0.004 0.000 0.196 124 D C 2.391 178.615 176.300 -0.126 0.000 0.992 124 D CA 1.886 55.793 54.000 -0.155 0.000 0.833 124 D CB -0.380 40.417 40.800 -0.006 0.000 0.954 124 D HN 0.527 nan 8.370 nan 0.000 0.455 125 M N -0.913 118.628 119.600 -0.099 0.000 2.086 125 M HA -0.160 4.323 4.480 0.004 0.000 0.261 125 M C 1.492 177.850 176.300 0.096 0.000 1.067 125 M CA 1.288 56.592 55.300 0.008 0.000 1.116 125 M CB -0.171 32.452 32.600 0.038 0.000 1.348 125 M HN -0.006 nan 8.290 nan 0.000 0.407 126 F N 0.648 120.568 119.950 -0.051 0.000 2.095 126 F HA -0.241 4.289 4.527 0.004 0.000 0.298 126 F C 2.392 178.121 175.800 -0.120 0.000 1.104 126 F CA 1.277 59.243 58.000 -0.056 0.000 1.232 126 F CB -1.184 37.779 39.000 -0.061 0.000 0.987 126 F HN 0.205 nan 8.300 nan 0.000 0.475 127 M N -0.233 119.327 119.600 -0.067 0.000 2.117 127 M HA -0.110 4.372 4.480 0.004 0.000 0.262 127 M C 2.512 178.782 176.300 -0.050 0.000 1.065 127 M CA 1.596 56.808 55.300 -0.147 0.000 1.114 127 M CB -1.778 30.596 32.600 -0.377 0.000 1.361 127 M HN 0.145 nan 8.290 nan 0.000 0.408 128 A N 0.303 123.107 122.820 -0.028 0.000 1.902 128 A HA -0.171 4.151 4.320 0.004 0.000 0.217 128 A C 2.062 179.668 177.584 0.037 0.000 1.181 128 A CA 1.691 53.734 52.037 0.010 0.000 0.623 128 A CB -0.666 18.348 19.000 0.025 0.000 0.818 128 A HN 0.598 nan 8.150 nan 0.000 0.443 129 E N -0.468 119.774 120.200 0.070 0.000 2.216 129 E HA -0.003 4.349 4.350 0.004 0.000 0.192 129 E C 1.813 178.446 176.600 0.055 0.000 0.988 129 E CA 0.590 57.038 56.400 0.079 0.000 0.834 129 E CB -0.150 29.626 29.700 0.127 0.000 0.772 129 E HN 0.620 nan 8.360 nan 0.000 0.479 130 L N 0.330 121.580 121.223 0.045 0.000 2.209 130 L HA -0.048 4.294 4.340 0.004 0.000 0.207 130 L C 2.529 179.410 176.870 0.019 0.000 1.094 130 L CA 1.472 56.327 54.840 0.025 0.000 0.790 130 L CB -0.018 42.048 42.059 0.012 0.000 0.932 130 L HN 0.229 nan 8.230 nan 0.000 0.447 131 T N -5.743 108.820 114.554 0.015 0.000 2.958 131 T HA 0.177 4.529 4.350 0.004 0.000 0.256 131 T C 1.285 175.993 174.700 0.013 0.000 0.983 131 T CA -0.160 61.947 62.100 0.012 0.000 0.924 131 T CB 0.536 69.408 68.868 0.007 0.000 1.136 131 T HN 0.194 nan 8.240 nan 0.000 0.506 132 E N 0.788 120.998 120.200 0.015 0.000 2.419 132 E HA 0.554 4.907 4.350 0.004 0.000 0.197 132 E C 0.759 177.371 176.600 0.019 0.000 0.920 132 E CA 0.106 56.516 56.400 0.016 0.000 1.085 132 E CB 1.010 30.720 29.700 0.017 0.000 1.084 132 E HN 0.551 nan 8.360 nan 0.000 0.490 133 G N 0.828 109.643 108.800 0.025 0.000 2.352 133 G HA2 0.188 4.151 3.960 0.004 0.000 0.303 133 G HA3 0.188 4.151 3.960 0.004 0.000 0.303 133 G C -1.433 173.489 174.900 0.037 0.000 1.593 133 G CA -1.068 44.048 45.100 0.027 0.000 0.963 133 G HN 0.036 nan 8.290 nan 0.000 0.685 134 I N 2.332 122.925 120.570 0.038 0.000 2.416 134 I HA 0.430 4.602 4.170 0.004 0.000 0.288 134 I C 1.423 177.563 176.117 0.038 0.000 1.051 134 I CA 0.928 62.256 61.300 0.046 0.000 1.375 134 I CB 0.911 38.940 38.000 0.048 0.000 1.407 134 I HN 1.614 nan 8.210 nan 0.000 0.516 135 A N 5.782 128.626 122.820 0.041 0.000 5.481 135 A HA -0.305 4.017 4.320 0.004 0.000 0.318 135 A C 0.937 178.538 177.584 0.028 0.000 1.837 135 A CA 1.732 53.789 52.037 0.033 0.000 0.717 135 A CB -1.089 17.927 19.000 0.027 0.000 1.349 135 A HN 0.753 nan 8.150 nan 0.000 0.388 136 D N -0.087 120.326 120.400 0.023 0.000 2.388 136 D HA 0.246 4.889 4.640 0.004 0.000 0.221 136 D C 1.668 177.979 176.300 0.018 0.000 1.133 136 D CA 0.974 54.986 54.000 0.020 0.000 0.831 136 D CB -0.337 40.473 40.800 0.018 0.000 0.962 136 D HN 0.831 nan 8.370 nan 0.000 0.502 137 T N -2.939 111.627 114.554 0.019 0.000 2.951 137 T HA 0.070 4.423 4.350 0.004 0.000 0.268 137 T C 1.876 176.582 174.700 0.011 0.000 1.073 137 T CA 1.056 63.166 62.100 0.016 0.000 1.134 137 T CB 0.007 68.886 68.868 0.019 0.000 0.884 137 T HN 0.190 nan 8.240 nan 0.000 0.479 138 G N 1.288 110.096 108.800 0.013 0.000 2.184 138 G HA2 -0.231 3.732 3.960 0.004 0.000 0.264 138 G HA3 -0.231 3.732 3.960 0.004 0.000 0.264 138 G C 0.068 174.972 174.900 0.007 0.000 0.975 138 G CA 0.240 45.346 45.100 0.009 0.000 0.642 138 G HN 0.678 nan 8.290 nan 0.000 0.536 139 I N 1.055 121.631 120.570 0.010 0.000 2.395 139 I HA 0.330 4.503 4.170 0.004 0.000 0.289 139 I C 0.584 176.710 176.117 0.015 0.000 1.023 139 I CA -0.294 61.011 61.300 0.008 0.000 1.350 139 I CB 1.117 39.122 38.000 0.007 0.000 1.409 139 I HN -0.030 nan 8.210 nan 0.000 0.507 140 K N 5.069 125.476 120.400 0.011 0.000 2.138 140 K HA 0.672 4.995 4.320 0.004 0.000 0.263 140 K C -0.326 176.285 176.600 0.018 0.000 0.965 140 K CA -0.733 55.565 56.287 0.018 0.000 0.868 140 K CB 1.748 34.256 32.500 0.014 0.000 1.083 140 K HN 0.667 nan 8.250 nan 0.000 0.443 141 A N 1.142 123.979 122.820 0.028 0.000 2.425 141 A HA 0.321 4.643 4.320 0.004 0.000 0.249 141 A C 1.026 178.626 177.584 0.026 0.000 1.084 141 A CA 0.073 52.126 52.037 0.027 0.000 0.781 141 A CB 0.251 19.271 19.000 0.032 0.000 1.019 141 A HN 0.947 nan 8.150 nan 0.000 0.490 142 G N 0.292 109.114 108.800 0.037 0.000 3.020 142 G HA2 0.404 4.367 3.960 0.004 0.000 0.217 142 G HA3 0.404 4.367 3.960 0.004 0.000 0.217 142 G C 0.302 175.288 174.900 0.143 0.000 1.144 142 G CA 0.907 46.055 45.100 0.080 0.000 0.760 142 G HN 1.683 nan 8.290 nan 0.000 0.548 143 V N -1.961 117.995 119.914 0.070 0.000 3.049 143 V HA 0.749 4.872 4.120 0.004 0.000 0.309 143 V C -0.506 175.538 176.094 -0.082 0.000 1.148 143 V CA -1.526 60.782 62.300 0.015 0.000 0.990 143 V CB 1.966 33.810 31.823 0.035 0.000 1.039 143 V HN -0.004 nan 8.190 nan 0.000 0.430 147 A N 1.167 124.125 122.820 0.231 0.000 2.488 147 A HA 0.899 5.222 4.320 0.004 0.000 0.298 147 A C -0.797 177.034 177.584 0.413 0.000 1.044 147 A CA -0.172 52.062 52.037 0.328 0.000 0.693 147 A CB 2.069 21.189 19.000 0.200 0.000 1.272 147 A HN 0.680 nan 8.150 nan 0.000 0.402 148 S N 0.823 116.735 115.700 0.352 0.000 2.677 148 S HA 0.868 5.341 4.470 0.004 0.000 0.304 148 S C 0.060 174.690 174.600 0.048 0.000 1.108 148 S CA -0.487 57.838 58.200 0.208 0.000 0.944 148 S CB 1.586 64.840 63.200 0.091 0.000 1.127 148 S HN 0.802 nan 8.310 nan 0.000 0.511 149 S N 0.415 116.149 115.700 0.057 0.000 2.681 149 S HA 0.395 4.867 4.470 0.004 0.000 0.270 149 S C -0.079 174.486 174.600 -0.059 0.000 1.209 149 S CA -0.841 57.373 58.200 0.023 0.000 0.988 149 S CB 0.369 63.665 63.200 0.159 0.000 1.006 149 S HN 0.748 nan 8.310 nan 0.000 0.558 150 K N 0.640 121.006 120.400 -0.056 0.000 2.419 150 K HA 0.235 4.558 4.320 0.004 0.000 0.282 150 K C 1.066 177.641 176.600 -0.043 0.000 1.056 150 K CA 0.779 57.028 56.287 -0.064 0.000 1.035 150 K CB -0.543 31.926 32.500 -0.052 0.000 0.921 150 K HN 0.884 nan 8.250 nan 0.000 0.472 151 G N 3.505 112.273 108.800 -0.053 0.000 2.175 151 G HA2 -0.339 3.623 3.960 0.004 0.000 0.265 151 G HA3 -0.339 3.623 3.960 0.004 0.000 0.265 151 G C 0.019 174.892 174.900 -0.044 0.000 0.979 151 G CA 0.897 45.971 45.100 -0.044 0.000 0.663 151 G HN 0.682 nan 8.290 nan 0.000 0.533 152 R N -0.696 119.775 120.500 -0.048 0.000 2.566 152 R HA 0.580 4.923 4.340 0.004 0.000 0.271 152 R C -0.836 175.411 176.300 -0.090 0.000 1.071 152 R CA -1.101 54.961 56.100 -0.064 0.000 0.915 152 R CB 0.900 31.178 30.300 -0.037 0.000 1.228 152 R HN 0.131 nan 8.270 nan 0.000 0.449 153 I N 4.534 124.999 120.570 -0.174 0.000 2.291 153 I HA 0.180 4.352 4.170 0.004 0.000 0.290 153 I C 0.883 176.894 176.117 -0.176 0.000 1.050 153 I CA -0.586 60.560 61.300 -0.257 0.000 1.245 153 I CB 1.344 39.009 38.000 -0.558 0.000 1.405 153 I HN 0.704 nan 8.210 nan 0.000 0.478 154 T N 1.390 115.919 114.554 -0.042 0.000 2.766 154 T HA 0.126 4.479 4.350 0.004 0.000 0.295 154 T C 1.140 175.861 174.700 0.034 0.000 1.024 154 T CA -0.526 61.590 62.100 0.026 0.000 1.018 154 T CB 1.362 70.300 68.868 0.117 0.000 1.002 154 T HN 0.454 nan 8.240 nan 0.000 0.532 155 E N -0.020 120.217 120.200 0.061 0.000 2.110 155 E HA -0.110 4.242 4.350 0.004 0.000 0.193 155 E C 1.606 178.290 176.600 0.141 0.000 0.988 155 E CA 1.273 57.712 56.400 0.065 0.000 0.804 155 E CB -0.646 29.091 29.700 0.062 0.000 0.745 155 E HN 0.861 nan 8.360 nan 0.000 0.458 156 Y N 2.026 122.382 120.300 0.094 0.000 2.097 156 Y HA -0.227 4.325 4.550 0.004 0.000 0.282 156 Y C 2.072 178.161 175.900 0.315 0.000 1.152 156 Y CA 2.198 60.408 58.100 0.183 0.000 1.136 156 Y CB -0.120 38.456 38.460 0.194 0.000 0.975 156 Y HN 0.030 nan 8.280 nan 0.000 0.498 157 E N 0.098 120.488 120.200 0.315 0.000 2.110 157 E HA -0.206 4.147 4.350 0.004 0.000 0.193 157 E C 2.085 178.890 176.600 0.341 0.000 0.988 157 E CA 1.450 58.039 56.400 0.315 0.000 0.804 157 E CB -0.127 29.727 29.700 0.257 0.000 0.745 157 E HN 0.464 nan 8.360 nan 0.000 0.458 158 K N 0.186 120.656 120.400 0.116 0.000 2.152 158 K HA -0.131 4.192 4.320 0.004 0.000 0.206 158 K C 2.083 178.784 176.600 0.167 0.000 1.048 158 K CA 1.182 57.523 56.287 0.090 0.000 0.933 158 K CB -0.085 32.384 32.500 -0.052 0.000 0.721 158 K HN 0.191 nan 8.250 nan 0.000 0.447 159 M N -0.449 119.172 119.600 0.035 0.000 2.117 159 M HA -0.154 4.328 4.480 0.004 0.000 0.262 159 M C 1.739 177.918 176.300 -0.202 0.000 1.065 159 M CA 1.733 56.928 55.300 -0.175 0.000 1.114 159 M CB -0.382 31.960 32.600 -0.430 0.000 1.361 159 M HN 0.061 nan 8.290 nan 0.000 0.408 160 F N -0.560 119.366 119.950 -0.041 0.000 2.163 160 F HA -0.101 4.429 4.527 0.005 0.000 0.297 160 F C 2.021 177.941 175.800 0.200 0.000 1.094 160 F CA 1.135 59.168 58.000 0.055 0.000 1.290 160 F CB -0.763 38.279 39.000 0.071 0.000 1.017 160 F HN -0.069 nan 8.300 nan 0.000 0.483 161 F N 0.686 120.793 119.950 0.261 0.000 2.095 161 F HA -0.202 4.327 4.527 0.004 0.000 0.298 161 F C 2.492 178.335 175.800 0.072 0.000 1.104 161 F CA 1.536 59.656 58.000 0.200 0.000 1.232 161 F CB -0.750 38.419 39.000 0.283 0.000 0.987 161 F HN -0.189 nan 8.300 nan 0.000 0.475 162 R N -0.297 120.290 120.500 0.144 0.000 2.075 162 R HA -0.095 4.248 4.340 0.004 0.000 0.232 162 R C 2.403 178.699 176.300 -0.007 0.000 1.126 162 R CA 1.191 57.214 56.100 -0.128 0.000 0.963 162 R CB -0.835 29.325 30.300 -0.233 0.000 0.858 162 R HN 0.287 nan 8.270 nan 0.000 0.435 163 A N 1.215 124.070 122.820 0.059 0.000 1.933 163 A HA -0.083 4.239 4.320 0.004 0.000 0.218 163 A C 2.340 180.159 177.584 0.391 0.000 1.175 163 A CA 1.597 53.735 52.037 0.168 0.000 0.628 163 A CB -0.486 18.514 19.000 0.000 0.000 0.814 163 A HN 0.395 nan 8.150 nan 0.000 0.444 164 A N -0.099 122.941 122.820 0.367 0.000 1.898 164 A HA 0.192 4.515 4.320 0.004 0.000 0.216 164 A C 2.494 180.127 177.584 0.082 0.000 1.181 164 A CA 1.948 54.081 52.037 0.160 0.000 0.620 164 A CB -0.964 18.014 19.000 -0.037 0.000 0.819 164 A HN 1.005 nan 8.150 nan 0.000 0.442 165 A N -0.355 122.510 122.820 0.076 0.000 1.902 165 A HA -0.160 4.163 4.320 0.004 0.000 0.217 165 A C 2.250 179.885 177.584 0.085 0.000 1.181 165 A CA 1.712 53.786 52.037 0.061 0.000 0.623 165 A CB -0.504 18.533 19.000 0.062 0.000 0.818 165 A HN 0.542 nan 8.150 nan 0.000 0.443 166 R N -0.450 120.114 120.500 0.106 0.000 2.083 166 R HA -0.129 4.214 4.340 0.004 0.000 0.237 166 R C 2.297 178.753 176.300 0.260 0.000 1.137 166 R CA 1.505 57.670 56.100 0.107 0.000 0.951 166 R CB -0.380 29.904 30.300 -0.026 0.000 0.851 166 R HN 0.455 nan 8.270 nan 0.000 0.434 167 A N 0.386 123.419 122.820 0.355 0.000 1.930 167 A HA -0.210 4.113 4.320 0.004 0.000 0.217 167 A C 2.060 179.722 177.584 0.131 0.000 1.175 167 A CA 1.379 53.588 52.037 0.287 0.000 0.627 167 A CB -0.532 18.606 19.000 0.230 0.000 0.815 167 A HN 0.542 nan 8.150 nan 0.000 0.443 168 Q N -0.054 119.793 119.800 0.078 0.000 2.084 168 Q HA -0.206 4.137 4.340 0.004 0.000 0.202 168 Q C 1.892 177.923 176.000 0.051 0.000 0.978 168 Q CA 1.847 57.670 55.803 0.034 0.000 0.844 168 Q CB -0.136 28.605 28.738 0.006 0.000 0.898 168 Q HN 0.681 nan 8.270 nan 0.000 0.426 169 K N 0.004 120.444 120.400 0.066 0.000 2.103 169 K HA -0.161 4.162 4.320 0.004 0.000 0.207 169 K C 1.901 178.541 176.600 0.066 0.000 1.048 169 K CA 1.351 57.672 56.287 0.058 0.000 0.930 169 K CB 0.064 32.596 32.500 0.053 0.000 0.716 169 K HN 0.215 nan 8.250 nan 0.000 0.444 170 E N -0.388 119.870 120.200 0.097 0.000 2.230 170 E HA -0.065 4.288 4.350 0.004 0.000 0.192 170 E C 1.798 178.439 176.600 0.069 0.000 0.987 170 E CA 1.453 57.912 56.400 0.098 0.000 0.841 170 E CB 0.373 30.168 29.700 0.158 0.000 0.783 170 E HN 0.514 nan 8.360 nan 0.000 0.481 171 T N -4.820 109.769 114.554 0.058 0.000 2.954 171 T HA 0.316 4.668 4.350 0.004 0.000 0.252 171 T C 1.544 176.265 174.700 0.035 0.000 0.983 171 T CA 0.641 62.765 62.100 0.041 0.000 0.941 171 T CB 0.755 69.641 68.868 0.031 0.000 1.141 171 T HN 0.150 nan 8.240 nan 0.000 0.500 172 G N 2.044 110.863 108.800 0.031 0.000 2.155 172 G HA2 -0.049 3.914 3.960 0.004 0.000 0.257 172 G HA3 -0.049 3.914 3.960 0.004 0.000 0.257 172 G C 0.393 175.302 174.900 0.016 0.000 0.983 172 G CA 0.096 45.212 45.100 0.025 0.000 0.676 172 G HN 1.305 nan 8.290 nan 0.000 0.528 173 A N -0.391 122.434 122.820 0.008 0.000 2.498 173 A HA 0.567 4.890 4.320 0.004 0.000 0.239 173 A C 0.965 178.522 177.584 -0.045 0.000 1.068 173 A CA 0.514 52.548 52.037 -0.004 0.000 0.766 173 A CB 0.625 19.610 19.000 -0.026 0.000 1.003 173 A HN 1.215 nan 8.150 nan 0.000 0.497 174 V N 3.341 123.216 119.914 -0.066 0.000 2.715 174 V HA 0.115 4.238 4.120 0.004 0.000 0.299 174 V C 0.438 176.446 176.094 -0.143 0.000 1.054 174 V CA 0.399 62.600 62.300 -0.165 0.000 1.077 174 V CB 0.738 32.330 31.823 -0.386 0.000 0.972 174 V HN 0.630 nan 8.190 nan 0.000 0.484 175 I N 5.697 126.181 120.570 -0.143 0.000 2.377 175 I HA 0.474 4.647 4.170 0.004 0.000 0.293 175 I C -0.360 175.681 176.117 -0.127 0.000 0.987 175 I CA -0.224 60.989 61.300 -0.145 0.000 1.185 175 I CB 1.437 39.352 38.000 -0.141 0.000 1.341 175 I HN 0.418 nan 8.210 nan 0.000 0.455 176 I N 5.210 125.711 120.570 -0.115 0.000 2.509 176 I HA 0.371 4.543 4.170 0.004 0.000 0.293 176 I C 0.149 176.235 176.117 -0.052 0.000 1.020 176 I CA -0.444 60.810 61.300 -0.077 0.000 1.088 176 I CB 2.307 40.265 38.000 -0.071 0.000 1.267 176 I HN 0.551 nan 8.210 nan 0.000 0.430 177 T N 0.908 115.444 114.554 -0.029 0.000 2.942 177 T HA 0.461 4.814 4.350 0.004 0.000 0.289 177 T C -0.796 173.912 174.700 0.014 0.000 1.044 177 T CA -0.672 61.432 62.100 0.008 0.000 1.023 177 T CB 1.690 70.570 68.868 0.019 0.000 1.123 177 T HN 0.654 nan 8.240 nan 0.000 0.512 178 H N 0.597 119.661 119.070 -0.010 0.000 2.476 178 H HA 0.583 5.141 4.556 0.004 0.000 0.328 178 H C -0.131 175.198 175.328 0.002 0.000 1.073 178 H CA -0.458 55.551 56.048 -0.064 0.000 1.229 178 H CB 1.140 31.034 29.762 0.220 0.000 1.432 178 H HN 0.961 nan 8.280 nan 0.000 0.477 179 T N 2.196 116.574 114.554 -0.294 0.000 2.855 179 T HA 0.243 4.595 4.350 0.004 0.000 0.281 179 T C -0.173 174.290 174.700 -0.394 0.000 1.007 179 T CA -1.146 60.843 62.100 -0.184 0.000 1.009 179 T CB 1.779 70.596 68.868 -0.085 0.000 0.983 179 T HN 0.579 nan 8.240 nan 0.000 0.455 180 Q N 1.505 121.150 119.800 -0.259 0.000 2.303 180 Q HA 0.290 4.632 4.340 0.004 0.000 0.257 180 Q C -0.105 175.770 176.000 -0.208 0.000 0.941 180 Q CA 0.117 55.755 55.803 -0.275 0.000 0.931 180 Q CB 0.285 28.825 28.738 -0.331 0.000 1.215 180 Q HN 0.857 nan 8.270 nan 0.000 0.437 181 E N 3.210 123.283 120.200 -0.212 0.000 2.328 181 E HA -0.284 4.069 4.350 0.004 0.000 0.233 181 E C 0.230 176.703 176.600 -0.211 0.000 1.219 181 E CA 0.478 56.764 56.400 -0.190 0.000 0.717 181 E CB -1.857 27.754 29.700 -0.149 0.000 1.210 181 E HN 1.123 nan 8.360 nan 0.000 0.381 182 G N 0.257 108.919 108.800 -0.229 0.000 2.221 182 G HA2 -0.357 3.605 3.960 0.004 0.000 0.265 182 G HA3 -0.357 3.605 3.960 0.004 0.000 0.265 182 G C 0.219 174.906 174.900 -0.355 0.000 1.041 182 G CA 0.835 45.751 45.100 -0.307 0.000 0.807 182 G HN 0.825 nan 8.290 nan 0.000 0.502 183 T N -4.113 110.347 114.554 -0.156 0.000 2.907 183 T HA 0.692 5.044 4.350 0.004 0.000 0.292 183 T C 0.789 175.526 174.700 0.063 0.000 1.043 183 T CA 0.070 62.136 62.100 -0.058 0.000 1.003 183 T CB 1.810 70.629 68.868 -0.083 0.000 1.084 183 T HN 1.047 nan 8.240 nan 0.000 0.483 184 M N -0.551 119.118 119.600 0.115 0.000 2.970 184 M HA -0.165 4.317 4.480 0.004 0.000 0.202 184 M C 1.401 177.701 176.300 0.000 0.000 0.601 184 M CA 1.132 56.452 55.300 0.032 0.000 0.767 184 M CB -2.644 29.941 32.600 -0.025 0.000 2.747 184 M HN 1.036 nan 8.290 nan 0.000 0.312 185 G N 1.405 110.214 108.800 0.016 0.000 2.514 185 G HA2 -0.172 3.791 3.960 0.004 0.000 0.217 185 G HA3 -0.172 3.791 3.960 0.004 0.000 0.217 185 G C -0.874 173.876 174.900 -0.251 0.000 1.198 185 G CA 1.566 46.557 45.100 -0.182 0.000 0.780 185 G HN 0.434 nan 8.290 nan 0.000 0.565 186 P HA 0.012 nan 4.420 nan 0.000 0.217 186 P C 1.463 178.607 177.300 -0.260 0.000 1.150 186 P CA 1.263 64.210 63.100 -0.255 0.000 0.832 186 P CB 0.048 31.671 31.700 -0.129 0.000 0.787 187 E N -0.551 119.563 120.200 -0.143 0.000 2.110 187 E HA -0.179 4.173 4.350 0.004 0.000 0.193 187 E C 2.174 178.719 176.600 -0.091 0.000 0.988 187 E CA 1.133 57.468 56.400 -0.108 0.000 0.804 187 E CB -0.615 29.029 29.700 -0.092 0.000 0.745 187 E HN 0.372 nan 8.360 nan 0.000 0.458 188 Q N -0.235 119.527 119.800 -0.062 0.000 2.046 188 Q HA -0.096 4.247 4.340 0.004 0.000 0.200 188 Q C 2.292 178.334 176.000 0.070 0.000 0.975 188 Q CA 1.309 57.176 55.803 0.106 0.000 0.836 188 Q CB -0.224 28.631 28.738 0.196 0.000 0.896 188 Q HN 0.313 nan 8.270 nan 0.000 0.428 189 A N 1.285 124.011 122.820 -0.157 0.000 1.883 189 A HA -0.186 4.137 4.320 0.004 0.000 0.217 189 A C 2.313 179.665 177.584 -0.387 0.000 1.186 189 A CA 1.854 53.708 52.037 -0.306 0.000 0.624 189 A CB -0.909 17.773 19.000 -0.529 0.000 0.822 189 A HN 0.416 nan 8.150 nan 0.000 0.444 190 A N -2.033 120.438 122.820 -0.580 0.000 1.933 190 A HA -0.091 4.231 4.320 0.004 0.000 0.218 190 A C 2.157 179.759 177.584 0.031 0.000 1.175 190 A CA 1.702 53.575 52.037 -0.274 0.000 0.628 190 A CB -0.711 18.209 19.000 -0.134 0.000 0.814 190 A HN 0.685 nan 8.150 nan 0.000 0.444 191 Y N 0.224 120.504 120.300 -0.032 0.000 2.220 191 Y HA -0.043 4.509 4.550 0.004 0.000 0.291 191 Y C 1.986 178.016 175.900 0.216 0.000 1.129 191 Y CA 1.464 59.623 58.100 0.099 0.000 1.161 191 Y CB -0.248 38.239 38.460 0.046 0.000 0.997 191 Y HN 0.208 nan 8.280 nan 0.000 0.522 192 L N -1.087 120.267 121.223 0.219 0.000 2.046 192 L HA -0.252 4.091 4.340 0.004 0.000 0.208 192 L C 2.135 179.044 176.870 0.065 0.000 1.077 192 L CA 0.881 55.807 54.840 0.145 0.000 0.747 192 L CB -0.604 41.538 42.059 0.137 0.000 0.896 192 L HN 0.233 nan 8.230 nan 0.000 0.432 193 L N -0.544 120.705 121.223 0.043 0.000 2.109 193 L HA -0.153 4.190 4.340 0.004 0.000 0.207 193 L C 2.459 179.327 176.870 -0.003 0.000 1.086 193 L CA 1.477 56.340 54.840 0.039 0.000 0.760 193 L CB -0.745 41.367 42.059 0.088 0.000 0.910 193 L HN 0.210 nan 8.230 nan 0.000 0.437 194 E N -0.871 119.302 120.200 -0.045 0.000 2.130 194 E HA -0.226 4.126 4.350 0.004 0.000 0.196 194 E C 1.231 177.641 176.600 -0.316 0.000 0.998 194 E CA 1.144 57.437 56.400 -0.177 0.000 0.806 194 E CB -0.059 29.491 29.700 -0.251 0.000 0.738 194 E HN 0.619 nan 8.360 nan 0.000 0.459 195 H N -1.402 117.564 119.070 -0.174 0.000 2.519 195 H HA 0.162 4.721 4.556 0.004 0.000 0.289 195 H C 1.043 176.325 175.328 -0.077 0.000 1.040 195 H CA 0.679 56.635 56.048 -0.153 0.000 1.165 195 H CB 1.018 30.647 29.762 -0.222 0.000 1.462 195 H HN 0.345 nan 8.280 nan 0.000 0.555 196 G N 0.760 109.565 108.800 0.009 0.000 2.157 196 G HA2 -0.256 3.707 3.960 0.004 0.000 0.239 196 G HA3 -0.256 3.707 3.960 0.004 0.000 0.239 196 G C 0.580 175.496 174.900 0.027 0.000 0.982 196 G CA 0.091 45.198 45.100 0.013 0.000 0.650 196 G HN 0.640 nan 8.290 nan 0.000 0.527 197 A N -0.089 122.753 122.820 0.037 0.000 2.425 197 A HA 0.509 4.831 4.320 0.004 0.000 0.242 197 A C 0.318 177.920 177.584 0.029 0.000 1.077 197 A CA 0.644 52.700 52.037 0.031 0.000 0.781 197 A CB 0.427 19.446 19.000 0.031 0.000 1.020 197 A HN 0.453 nan 8.150 nan 0.000 0.494 198 D N 1.649 122.064 120.400 0.024 0.000 2.317 198 D HA 0.309 4.952 4.640 0.004 0.000 0.234 198 D C -1.511 174.809 176.300 0.033 0.000 1.112 198 D CA -2.060 51.957 54.000 0.027 0.000 0.840 198 D CB 1.246 42.060 40.800 0.024 0.000 1.078 198 D HN 0.156 nan 8.370 nan 0.000 0.486 199 P HA -0.144 nan 4.420 nan 0.000 0.219 199 P C 0.801 178.127 177.300 0.044 0.000 1.146 199 P CA 0.740 63.866 63.100 0.043 0.000 0.808 199 P CB 0.415 32.145 31.700 0.050 0.000 0.779 200 K N -0.179 120.248 120.400 0.046 0.000 2.525 200 K HA 0.010 4.332 4.320 0.004 0.000 0.192 200 K C 1.121 177.817 176.600 0.160 0.000 1.029 200 K CA 0.641 56.984 56.287 0.093 0.000 1.029 200 K CB 0.077 32.616 32.500 0.065 0.000 0.814 200 K HN 0.184 nan 8.250 nan 0.000 0.503 201 K N 0.321 120.767 120.400 0.076 0.000 2.478 201 K HA 0.315 4.637 4.320 0.004 0.000 0.205 201 K C 0.118 176.704 176.600 -0.023 0.000 1.033 201 K CA -0.079 56.208 56.287 -0.000 0.000 1.091 201 K CB 0.851 33.337 32.500 -0.024 0.000 0.844 201 K HN 0.039 nan 8.250 nan 0.000 0.507 202 I N 1.086 121.689 120.570 0.055 0.000 2.465 202 I HA 0.256 4.429 4.170 0.004 0.000 0.291 202 I C -0.616 175.558 176.117 0.094 0.000 1.014 202 I CA -1.170 60.147 61.300 0.029 0.000 1.093 202 I CB 2.399 40.414 38.000 0.024 0.000 1.267 202 I HN -0.359 nan 8.210 nan 0.000 0.431 203 V N 6.717 126.642 119.914 0.018 0.000 2.378 203 V HA 0.369 4.492 4.120 0.004 0.000 0.288 203 V C 0.083 176.186 176.094 0.014 0.000 1.016 203 V CA -0.648 61.680 62.300 0.048 0.000 0.840 203 V CB 1.622 33.431 31.823 -0.022 0.000 0.994 203 V HN 0.402 nan 8.190 nan 0.000 0.431 204 I N 4.731 125.314 120.570 0.020 0.000 2.379 204 I HA 0.376 4.549 4.170 0.004 0.000 0.290 204 I C 1.047 177.136 176.117 -0.046 0.000 1.063 204 I CA 0.532 61.819 61.300 -0.022 0.000 1.351 204 I CB 0.800 38.770 38.000 -0.050 0.000 1.410 204 I HN 0.680 nan 8.210 nan 0.000 0.505 205 G N 4.511 113.253 108.800 -0.097 0.000 2.502 205 G HA2 0.363 4.326 3.960 0.004 0.000 0.305 205 G HA3 0.363 4.326 3.960 0.004 0.000 0.305 205 G C 0.112 174.871 174.900 -0.235 0.000 1.190 205 G CA -0.228 44.760 45.100 -0.188 0.000 0.933 205 G HN 0.787 nan 8.290 nan 0.000 0.503 206 H N -0.820 118.154 119.070 -0.160 0.000 2.820 206 H HA -0.127 4.432 4.556 0.005 0.000 0.295 206 H C 1.745 176.905 175.328 -0.279 0.000 1.187 206 H CA 0.760 56.657 56.048 -0.252 0.000 1.144 206 H CB -1.392 28.174 29.762 -0.327 0.000 1.354 206 H HN 0.364 nan 8.280 nan 0.000 0.395 207 M N -0.630 118.848 119.600 -0.203 0.000 2.394 207 M HA -0.065 4.418 4.480 0.004 0.000 0.264 207 M C 2.521 178.564 176.300 -0.428 0.000 1.073 207 M CA 1.391 56.502 55.300 -0.315 0.000 1.111 207 M CB -0.853 31.542 32.600 -0.342 0.000 1.401 207 M HN 0.646 nan 8.290 nan 0.000 0.448 208 C N -1.209 117.720 119.300 -0.617 0.000 2.443 208 C HA 0.120 4.582 4.460 0.004 0.000 0.290 208 C C 2.360 177.167 174.990 -0.304 0.000 1.476 208 C CA 0.316 58.967 59.018 -0.611 0.000 1.772 208 C CB -2.370 25.059 27.740 -0.519 0.000 1.714 208 C HN 0.575 nan 8.230 nan 0.000 0.562 209 G N 0.493 109.133 108.800 -0.266 0.000 2.744 209 G HA2 -0.006 3.956 3.960 0.004 0.000 0.211 209 G HA3 -0.006 3.956 3.960 0.004 0.000 0.211 209 G C 0.488 175.254 174.900 -0.223 0.000 1.143 209 G CA 0.164 45.123 45.100 -0.235 0.000 0.788 209 G HN 0.614 nan 8.290 nan 0.000 0.534 210 N N 0.273 118.851 118.700 -0.203 0.000 2.342 210 N HA 0.181 4.924 4.740 0.004 0.000 0.293 210 N C 0.627 176.160 175.510 0.039 0.000 1.026 210 N CA -0.024 52.895 53.050 -0.219 0.000 0.857 210 N CB 1.767 39.903 38.487 -0.586 0.000 1.256 210 N HN -0.021 nan 8.380 nan 0.000 0.484 211 T N -1.205 113.340 114.554 -0.016 0.000 3.145 211 T HA 0.111 4.464 4.350 0.004 0.000 0.255 211 T C 0.025 174.758 174.700 0.055 0.000 1.039 211 T CA -0.336 61.783 62.100 0.031 0.000 0.928 211 T CB -0.050 68.812 68.868 -0.011 0.000 1.029 211 T HN 0.288 nan 8.240 nan 0.000 0.554 212 D N 2.237 122.693 120.400 0.092 0.000 2.396 212 D HA 0.335 4.978 4.640 0.004 0.000 0.225 212 D C -1.847 174.605 176.300 0.254 0.000 1.121 212 D CA -2.624 51.448 54.000 0.120 0.000 0.853 212 D CB 1.994 42.839 40.800 0.075 0.000 1.043 212 D HN -0.028 nan 8.370 nan 0.000 0.500 213 P HA -0.084 nan 4.420 nan 0.000 0.221 213 P C 0.633 178.035 177.300 0.171 0.000 1.145 213 P CA 0.689 63.872 63.100 0.138 0.000 0.795 213 P CB 0.446 32.177 31.700 0.052 0.000 0.775 214 D N -1.996 118.494 120.400 0.150 0.000 2.178 214 D HA -0.174 4.469 4.640 0.004 0.000 0.202 214 D C 1.775 178.156 176.300 0.135 0.000 0.974 214 D CA 1.003 55.073 54.000 0.116 0.000 0.841 214 D CB -0.800 40.055 40.800 0.092 0.000 0.953 214 D HN 0.230 nan 8.370 nan 0.000 0.478 215 Y N 1.007 121.335 120.300 0.048 0.000 2.181 215 Y HA -0.249 4.304 4.550 0.004 0.000 0.288 215 Y C 2.188 178.049 175.900 -0.065 0.000 1.146 215 Y CA 1.872 59.960 58.100 -0.020 0.000 1.164 215 Y CB -0.343 38.081 38.460 -0.062 0.000 0.982 215 Y HN 0.062 nan 8.280 nan 0.000 0.515 216 H N -0.400 118.679 119.070 0.015 0.000 2.353 216 H HA -0.058 4.500 4.556 0.004 0.000 0.300 216 H C 2.304 177.508 175.328 -0.208 0.000 1.090 216 H CA 2.090 58.071 56.048 -0.111 0.000 1.327 216 H CB -0.155 29.604 29.762 -0.006 0.000 1.383 216 H HN 0.248 nan 8.280 nan 0.000 0.508 217 R N 0.421 120.887 120.500 -0.056 0.000 2.096 217 R HA -0.114 4.229 4.340 0.004 0.000 0.235 217 R C 2.213 178.456 176.300 -0.095 0.000 1.127 217 R CA 1.202 57.209 56.100 -0.154 0.000 0.968 217 R CB -0.089 30.176 30.300 -0.058 0.000 0.861 217 R HN 0.244 nan 8.270 nan 0.000 0.440 218 K N 0.107 120.462 120.400 -0.075 0.000 2.063 218 K HA -0.124 4.198 4.320 0.004 0.000 0.208 218 K C 1.770 178.369 176.600 -0.002 0.000 1.048 218 K CA 1.863 58.121 56.287 -0.048 0.000 0.928 218 K CB 0.086 32.551 32.500 -0.058 0.000 0.713 218 K HN 0.113 nan 8.250 nan 0.000 0.442 219 T N 1.247 115.725 114.554 -0.126 0.000 2.770 219 T HA -0.058 4.295 4.350 0.004 0.000 0.263 219 T C 1.742 176.465 174.700 0.039 0.000 1.039 219 T CA 1.019 63.074 62.100 -0.074 0.000 1.142 219 T CB -0.138 68.556 68.868 -0.291 0.000 0.868 219 T HN 0.122 nan 8.240 nan 0.000 0.435 220 L N 1.083 122.268 121.223 -0.063 0.000 2.187 220 L HA -0.099 4.244 4.340 0.004 0.000 0.213 220 L C 2.951 179.827 176.870 0.011 0.000 1.100 220 L CA 0.946 55.751 54.840 -0.058 0.000 0.765 220 L CB -0.649 41.258 42.059 -0.252 0.000 0.904 220 L HN 0.254 nan 8.230 nan 0.000 0.437 221 A N -0.806 122.008 122.820 -0.009 0.000 2.024 221 A HA -0.227 4.095 4.320 0.004 0.000 0.220 221 A C 1.872 179.364 177.584 -0.153 0.000 1.164 221 A CA 1.350 53.339 52.037 -0.079 0.000 0.643 221 A CB -0.759 18.143 19.000 -0.163 0.000 0.806 221 A HN 0.451 nan 8.150 nan 0.000 0.451 222 Y N -0.906 119.370 120.300 -0.040 0.000 2.583 222 Y HA 0.243 4.796 4.550 0.004 0.000 0.293 222 Y C 1.998 177.875 175.900 -0.039 0.000 1.157 222 Y CA 0.668 58.748 58.100 -0.033 0.000 1.315 222 Y CB -0.085 38.355 38.460 -0.033 0.000 1.021 222 Y HN 0.471 nan 8.280 nan 0.000 0.536 223 G N 0.094 108.928 108.800 0.058 0.000 2.157 223 G HA2 -0.281 3.682 3.960 0.004 0.000 0.248 223 G HA3 -0.281 3.682 3.960 0.004 0.000 0.248 223 G C 0.293 175.147 174.900 -0.076 0.000 0.979 223 G CA 0.134 45.224 45.100 -0.016 0.000 0.650 223 G HN 0.392 nan 8.290 nan 0.000 0.529 224 V N -2.458 117.441 119.914 -0.025 0.000 3.214 224 V HA 0.782 4.904 4.120 0.004 0.000 0.306 224 V C 0.768 176.782 176.094 -0.133 0.000 1.078 224 V CA -1.634 60.641 62.300 -0.043 0.000 1.077 224 V CB 0.585 32.425 31.823 0.028 0.000 1.121 224 V HN 0.236 nan 8.190 nan 0.000 0.468 225 Y N 1.674 121.978 120.300 0.006 0.000 2.307 225 Y HA 0.669 5.221 4.550 0.004 0.000 0.324 225 Y C 0.623 176.531 175.900 0.012 0.000 1.238 225 Y CA -0.313 57.796 58.100 0.014 0.000 1.280 225 Y CB 1.185 39.640 38.460 -0.009 0.000 1.248 225 Y HN 0.767 nan 8.280 nan 0.000 0.508 226 I N -0.168 120.524 120.570 0.203 0.000 2.646 226 I HA 0.952 5.125 4.170 0.004 0.000 0.299 226 I C -1.156 175.080 176.117 0.198 0.000 1.036 226 I CA -1.214 60.172 61.300 0.143 0.000 1.074 226 I CB 2.251 40.322 38.000 0.118 0.000 1.258 226 I HN 0.563 nan 8.210 nan 0.000 0.430 227 A N 4.772 127.669 122.820 0.129 0.000 2.304 227 A HA 0.708 5.031 4.320 0.004 0.000 0.314 227 A C -1.261 176.410 177.584 0.144 0.000 1.187 227 A CA -0.362 51.774 52.037 0.166 0.000 0.810 227 A CB 0.480 19.544 19.000 0.107 0.000 1.183 227 A HN 0.599 nan 8.150 nan 0.000 0.487 228 F N 2.691 122.682 119.950 0.069 0.000 2.515 228 F HA 0.223 4.751 4.527 0.003 0.000 0.353 228 F C 0.402 176.234 175.800 0.052 0.000 1.213 228 F CA -0.387 57.628 58.000 0.025 0.000 1.194 228 F CB 0.839 39.893 39.000 0.091 0.000 1.488 228 F HN 0.678 nan 8.300 nan 0.000 0.619 229 D N -0.360 120.104 120.400 0.106 0.000 2.479 229 D HA 0.098 4.740 4.640 0.004 0.000 0.218 229 D C 0.807 177.151 176.300 0.073 0.000 1.177 229 D CA -0.092 53.986 54.000 0.129 0.000 0.830 229 D CB -0.001 40.865 40.800 0.111 0.000 1.014 229 D HN 0.346 nan 8.370 nan 0.000 0.503 230 R N 0.123 120.596 120.500 -0.045 0.000 2.700 230 R HA 0.255 4.598 4.340 0.004 0.000 0.399 230 R C -0.565 175.709 176.300 -0.044 0.000 1.115 230 R CA -0.664 55.390 56.100 -0.076 0.000 1.058 230 R CB 0.058 30.194 30.300 -0.274 0.000 1.389 230 R HN 0.001 nan 8.270 nan 0.000 0.582 231 F N 0.775 120.779 119.950 0.090 0.000 2.608 231 F HA 0.060 4.588 4.527 0.001 0.000 0.380 231 F C 1.766 177.782 175.800 0.359 0.000 1.083 231 F CA 1.914 60.013 58.000 0.165 0.000 1.266 231 F CB 0.926 39.952 39.000 0.043 0.000 1.076 231 F HN 0.446 nan 8.300 nan 0.000 0.574 232 G N 3.230 112.293 108.800 0.438 0.000 2.279 232 G HA2 -0.270 3.693 3.960 0.004 0.000 0.223 232 G HA3 -0.270 3.693 3.960 0.004 0.000 0.223 232 G C 0.146 175.042 174.900 -0.007 0.000 1.015 232 G CA -0.324 44.898 45.100 0.205 0.000 0.621 232 G HN 0.535 nan 8.290 nan 0.000 0.506 233 I N 2.454 122.900 120.570 -0.207 0.000 2.363 233 I HA 0.331 4.503 4.170 0.004 0.000 0.292 233 I C 0.236 176.201 176.117 -0.254 0.000 1.075 233 I CA 0.298 61.327 61.300 -0.452 0.000 1.333 233 I CB 0.757 38.376 38.000 -0.636 0.000 1.415 233 I HN 0.193 nan 8.210 nan 0.000 0.502 234 Q N 4.388 124.072 119.800 -0.194 0.000 2.323 234 Q HA 0.437 4.780 4.340 0.004 0.000 0.271 234 Q C 0.675 176.596 176.000 -0.132 0.000 1.048 234 Q CA -0.530 55.199 55.803 -0.124 0.000 0.792 234 Q CB 2.324 31.035 28.738 -0.044 0.000 1.280 234 Q HN 0.912 nan 8.270 nan 0.000 0.441 235 G N 1.717 110.436 108.800 -0.135 0.000 2.184 235 G HA2 -0.277 3.686 3.960 0.004 0.000 0.264 235 G HA3 -0.277 3.686 3.960 0.004 0.000 0.264 235 G C 0.057 174.779 174.900 -0.297 0.000 0.975 235 G CA 0.520 45.538 45.100 -0.137 0.000 0.642 235 G HN 0.458 nan 8.290 nan 0.000 0.536 236 M N -0.659 118.738 119.600 -0.337 0.000 2.761 236 M HA 0.535 5.017 4.480 0.004 0.000 0.305 236 M C 1.623 177.748 176.300 -0.291 0.000 1.235 236 M CA -0.405 54.644 55.300 -0.418 0.000 0.850 236 M CB 2.301 34.630 32.600 -0.451 0.000 1.744 236 M HN 0.972 nan 8.290 nan 0.000 0.480 237 V N -1.412 118.359 119.914 -0.238 0.000 4.075 237 V HA -0.253 3.870 4.120 0.004 0.000 0.218 237 V C 0.573 176.567 176.094 -0.167 0.000 0.527 237 V CA 1.238 63.443 62.300 -0.158 0.000 0.911 237 V CB -3.090 28.659 31.823 -0.123 0.000 0.963 237 V HN 1.515 nan 8.190 nan 0.000 1.147 238 G N -1.961 106.737 108.800 -0.170 0.000 2.179 238 G HA2 0.095 4.057 3.960 0.004 0.000 0.257 238 G HA3 0.095 4.057 3.960 0.004 0.000 0.257 238 G C 0.587 175.388 174.900 -0.165 0.000 1.010 238 G CA 0.517 45.527 45.100 -0.150 0.000 0.736 238 G HN 2.679 nan 8.290 nan 0.000 0.513 239 A N 0.654 123.359 122.820 -0.192 0.000 2.388 239 A HA 0.741 5.063 4.320 0.004 0.000 0.257 239 A C -0.547 176.943 177.584 -0.157 0.000 1.095 239 A CA -0.516 51.401 52.037 -0.200 0.000 0.791 239 A CB 0.641 19.494 19.000 -0.246 0.000 1.029 239 A HN 0.313 nan 8.150 nan 0.000 0.489 240 P HA 0.246 nan 4.420 nan 0.000 0.286 240 P C 0.173 177.421 177.300 -0.087 0.000 1.293 240 P CA -0.072 62.965 63.100 -0.104 0.000 0.770 240 P CB 0.187 31.827 31.700 -0.101 0.000 1.206 241 T N -3.290 111.236 114.554 -0.047 0.000 2.874 241 T HA 0.177 4.529 4.350 0.004 0.000 0.281 241 T C 0.901 175.606 174.700 0.007 0.000 0.994 241 T CA -0.463 61.629 62.100 -0.014 0.000 1.015 241 T CB 0.219 69.094 68.868 0.011 0.000 1.028 241 T HN 0.184 nan 8.240 nan 0.000 0.523 242 D N 0.286 120.726 120.400 0.067 0.000 2.178 242 D HA -0.137 4.505 4.640 0.004 0.000 0.201 242 D C 2.090 178.478 176.300 0.146 0.000 0.980 242 D CA 1.560 55.653 54.000 0.155 0.000 0.842 242 D CB -0.161 40.820 40.800 0.302 0.000 0.948 242 D HN 0.945 nan 8.370 nan 0.000 0.472 243 E N 1.209 121.469 120.200 0.100 0.000 2.118 243 E HA -0.223 4.130 4.350 0.004 0.000 0.195 243 E C 1.558 178.197 176.600 0.064 0.000 0.992 243 E CA 1.096 57.544 56.400 0.079 0.000 0.804 243 E CB -0.274 29.460 29.700 0.057 0.000 0.741 243 E HN 0.311 nan 8.360 nan 0.000 0.458 244 E N 0.643 120.869 120.200 0.043 0.000 2.072 244 E HA -0.094 4.258 4.350 0.004 0.000 0.190 244 E C 2.351 178.980 176.600 0.048 0.000 0.982 244 E CA 0.680 57.097 56.400 0.029 0.000 0.803 244 E CB -0.031 29.669 29.700 0.001 0.000 0.755 244 E HN 0.263 nan 8.360 nan 0.000 0.453 245 R N 0.506 121.033 120.500 0.044 0.000 2.091 245 R HA -0.127 4.215 4.340 0.004 0.000 0.238 245 R C 2.436 178.842 176.300 0.177 0.000 1.136 245 R CA 1.231 57.380 56.100 0.082 0.000 0.959 245 R CB -0.458 29.737 30.300 -0.175 0.000 0.856 245 R HN 0.064 nan 8.270 nan 0.000 0.437 246 V N 1.004 121.027 119.914 0.181 0.000 2.358 246 V HA -0.243 3.880 4.120 0.004 0.000 0.246 246 V C 2.517 178.639 176.094 0.047 0.000 1.047 246 V CA 1.789 64.169 62.300 0.133 0.000 1.035 246 V CB -0.564 31.328 31.823 0.115 0.000 0.658 246 V HN 0.326 nan 8.190 nan 0.000 0.452 247 R N -0.019 120.509 120.500 0.048 0.000 2.083 247 R HA -0.184 4.158 4.340 0.004 0.000 0.237 247 R C 2.301 178.608 176.300 0.011 0.000 1.137 247 R CA 2.282 58.396 56.100 0.024 0.000 0.951 247 R CB -0.521 29.795 30.300 0.026 0.000 0.851 247 R HN 0.539 nan 8.270 nan 0.000 0.434 248 T N 1.751 116.324 114.554 0.032 0.000 2.777 248 T HA -0.140 4.212 4.350 0.004 0.000 0.266 248 T C 1.671 176.339 174.700 -0.054 0.000 1.040 248 T CA 1.203 63.312 62.100 0.014 0.000 1.141 248 T CB -0.269 68.641 68.868 0.071 0.000 0.868 248 T HN 0.166 nan 8.240 nan 0.000 0.444 249 L N 1.138 122.272 121.223 -0.148 0.000 2.017 249 L HA 0.031 4.373 4.340 0.004 0.000 0.208 249 L C 2.195 178.941 176.870 -0.206 0.000 1.073 249 L CA 1.577 56.150 54.840 -0.444 0.000 0.745 249 L CB -0.876 40.856 42.059 -0.545 0.000 0.894 249 L HN 0.237 nan 8.230 nan 0.000 0.432 250 L N -0.599 120.559 121.223 -0.107 0.000 2.042 250 L HA -0.250 4.092 4.340 0.004 0.000 0.210 250 L C 2.680 179.532 176.870 -0.030 0.000 1.076 250 L CA 1.330 56.135 54.840 -0.058 0.000 0.749 250 L CB -0.954 41.088 42.059 -0.030 0.000 0.893 250 L HN 0.433 nan 8.230 nan 0.000 0.432 251 A N 0.158 122.965 122.820 -0.021 0.000 1.883 251 A HA -0.193 4.129 4.320 0.004 0.000 0.217 251 A C 2.210 179.821 177.584 0.044 0.000 1.186 251 A CA 1.642 53.685 52.037 0.011 0.000 0.624 251 A CB -0.725 18.282 19.000 0.011 0.000 0.822 251 A HN 0.394 nan 8.150 nan 0.000 0.444 252 L N -0.783 120.458 121.223 0.029 0.000 2.109 252 L HA -0.105 4.238 4.340 0.004 0.000 0.207 252 L C 2.493 179.463 176.870 0.166 0.000 1.086 252 L CA 0.672 55.592 54.840 0.134 0.000 0.760 252 L CB -0.500 41.588 42.059 0.048 0.000 0.910 252 L HN 0.353 nan 8.230 nan 0.000 0.437 253 L N -0.489 120.758 121.223 0.040 0.000 2.056 253 L HA -0.152 4.190 4.340 0.004 0.000 0.207 253 L C 2.650 179.530 176.870 0.016 0.000 1.078 253 L CA 1.197 56.049 54.840 0.020 0.000 0.749 253 L CB -0.415 41.627 42.059 -0.029 0.000 0.901 253 L HN 0.191 nan 8.230 nan 0.000 0.433 254 R N -0.409 120.101 120.500 0.015 0.000 2.280 254 R HA -0.124 4.218 4.340 0.004 0.000 0.207 254 R C 1.025 177.329 176.300 0.006 0.000 1.043 254 R CA 0.780 56.884 56.100 0.006 0.000 1.006 254 R CB -0.122 30.182 30.300 0.007 0.000 0.885 254 R HN 0.195 nan 8.270 nan 0.000 0.467 255 D N -0.963 119.459 120.400 0.037 0.000 2.340 255 D HA 0.096 4.738 4.640 0.004 0.000 0.217 255 D C 0.518 176.712 176.300 -0.177 0.000 1.081 255 D CA 0.490 54.495 54.000 0.010 0.000 0.842 255 D CB 0.605 41.508 40.800 0.171 0.000 0.934 255 D HN 0.272 nan 8.370 nan 0.000 0.511 256 G N 0.431 109.151 108.800 -0.133 0.000 2.142 256 G HA2 -0.318 3.645 3.960 0.004 0.000 0.225 256 G HA3 -0.318 3.645 3.960 0.004 0.000 0.225 256 G C 0.289 175.020 174.900 -0.281 0.000 1.015 256 G CA 0.080 45.055 45.100 -0.207 0.000 0.716 256 G HN 0.374 nan 8.290 nan 0.000 0.508 257 Y N 0.575 120.871 120.300 -0.007 0.000 2.493 257 Y HA 0.206 4.758 4.550 0.004 0.000 0.275 257 Y C 2.284 178.184 175.900 0.001 0.000 1.183 257 Y CA 0.530 58.629 58.100 -0.001 0.000 1.258 257 Y CB 0.109 38.580 38.460 0.018 0.000 1.108 257 Y HN 0.651 nan 8.280 nan 0.000 0.521 258 E N 0.608 120.862 120.200 0.091 0.000 2.147 258 E HA -0.272 4.081 4.350 0.004 0.000 0.199 258 E C 1.172 177.819 176.600 0.079 0.000 1.005 258 E CA 1.516 57.953 56.400 0.062 0.000 0.810 258 E CB -0.336 29.381 29.700 0.028 0.000 0.736 258 E HN 0.379 nan 8.360 nan 0.000 0.460 259 K N 0.094 120.539 120.400 0.074 0.000 2.525 259 K HA 0.004 4.326 4.320 0.004 0.000 0.192 259 K C 1.334 177.996 176.600 0.103 0.000 1.029 259 K CA 0.474 56.814 56.287 0.089 0.000 1.029 259 K CB 0.200 32.728 32.500 0.047 0.000 0.814 259 K HN 0.257 nan 8.250 nan 0.000 0.503 260 Q N -0.056 119.807 119.800 0.104 0.000 2.189 260 Q HA 0.256 4.598 4.340 0.004 0.000 0.223 260 Q C -0.335 175.806 176.000 0.235 0.000 0.828 260 Q CA -0.085 55.748 55.803 0.052 0.000 0.967 260 Q CB 0.988 29.724 28.738 -0.004 0.000 1.139 260 Q HN 0.172 nan 8.270 nan 0.000 0.497 261 I N 0.986 121.681 120.570 0.210 0.000 2.441 261 I HA 0.423 4.596 4.170 0.004 0.000 0.295 261 I C -0.452 175.723 176.117 0.098 0.000 0.994 261 I CA -0.517 60.889 61.300 0.178 0.000 1.144 261 I CB 1.625 39.685 38.000 0.100 0.000 1.314 261 I HN -0.045 nan 8.210 nan 0.000 0.445 262 M N 6.051 125.707 119.600 0.093 0.000 2.644 262 M HA 0.628 5.110 4.480 0.004 0.000 0.304 262 M C -1.292 174.996 176.300 -0.019 0.000 1.215 262 M CA -0.628 54.642 55.300 -0.049 0.000 0.871 262 M CB 2.931 35.505 32.600 -0.044 0.000 1.740 262 M HN 0.338 nan 8.290 nan 0.000 0.464 263 L N 0.085 121.191 121.223 -0.195 0.000 2.381 263 L HA 0.837 5.179 4.340 0.004 0.000 0.268 263 L C -0.384 176.480 176.870 -0.010 0.000 0.997 263 L CA -0.423 54.377 54.840 -0.067 0.000 0.818 263 L CB 2.140 44.037 42.059 -0.270 0.000 1.310 263 L HN 0.710 nan 8.230 nan 0.000 0.416 264 S N -1.419 114.340 115.700 0.099 0.000 2.703 264 S HA 0.429 4.901 4.470 0.004 0.000 0.273 264 S C -0.447 174.159 174.600 0.010 0.000 1.178 264 S CA -0.429 57.799 58.200 0.047 0.000 0.838 264 S CB 1.100 64.410 63.200 0.184 0.000 1.178 264 S HN 0.773 nan 8.310 nan 0.000 0.494 265 H N 0.812 120.036 119.070 0.257 0.000 2.855 265 H HA 0.437 4.997 4.556 0.007 0.000 0.259 265 H C 0.536 176.090 175.328 0.377 0.000 0.972 265 H CA 0.472 56.715 56.048 0.324 0.000 1.213 265 H CB 0.120 30.037 29.762 0.258 0.000 1.451 265 H HN 0.513 nan 8.280 nan 0.000 0.484 266 N N 1.386 120.323 118.700 0.395 0.000 2.754 266 N HA -0.166 4.576 4.740 0.004 0.000 0.248 266 N C -0.591 175.239 175.510 0.534 0.000 1.093 266 N CA 0.841 54.128 53.050 0.394 0.000 0.699 266 N CB -1.352 37.257 38.487 0.203 0.000 1.016 266 N HN 0.558 nan 8.380 nan 0.000 0.552 267 T N -3.051 111.637 114.554 0.223 0.000 2.903 267 T HA 0.367 4.719 4.350 0.004 0.000 0.314 267 T C 0.531 175.062 174.700 -0.282 0.000 1.078 267 T CA -0.338 61.553 62.100 -0.348 0.000 1.114 267 T CB 1.601 70.173 68.868 -0.493 0.000 0.987 267 T HN 0.064 nan 8.240 nan 0.000 0.548 268 V N 3.579 123.098 119.914 -0.659 0.000 2.325 268 V HA 0.271 4.393 4.120 0.004 0.000 0.280 268 V C 0.898 176.682 176.094 -0.516 0.000 1.016 268 V CA -0.869 61.068 62.300 -0.606 0.000 0.818 268 V CB 0.854 32.025 31.823 -1.087 0.000 1.019 268 V HN 0.914 nan 8.190 nan 0.000 0.434 269 N N 2.637 121.154 118.700 -0.304 0.000 2.290 269 N HA 0.021 4.764 4.740 0.004 0.000 0.179 269 N C 0.232 175.707 175.510 -0.058 0.000 1.016 269 N CA 0.936 53.890 53.050 -0.160 0.000 0.871 269 N CB 0.899 39.345 38.487 -0.067 0.000 0.987 269 N HN 0.431 nan 8.380 nan 0.000 0.431 270 V N 1.394 121.272 119.914 -0.059 0.000 2.443 270 V HA 0.253 4.375 4.120 0.004 0.000 0.293 270 V C -1.069 174.996 176.094 -0.049 0.000 1.021 270 V CA -0.825 61.485 62.300 0.016 0.000 0.848 270 V CB 1.354 33.224 31.823 0.079 0.000 0.998 270 V HN 0.120 nan 8.190 nan 0.000 0.424 271 W N 5.023 126.345 121.300 0.036 0.000 2.287 271 W HA 0.567 5.226 4.660 -0.002 0.000 0.313 271 W C 0.159 176.684 176.519 0.010 0.000 1.267 271 W CA -0.321 57.070 57.345 0.076 0.000 1.201 271 W CB 0.803 30.398 29.460 0.224 0.000 1.196 271 W HN 0.378 nan 8.180 nan 0.000 0.536 272 L N 4.272 125.526 121.223 0.051 0.000 2.417 272 L HA 0.650 4.993 4.340 0.004 0.000 0.268 272 L C 1.171 178.075 176.870 0.057 0.000 1.158 272 L CA 0.215 54.954 54.840 -0.167 0.000 0.819 272 L CB 0.048 41.533 42.059 -0.956 0.000 1.112 272 L HN 0.787 nan 8.230 nan 0.000 0.458 273 G N 1.948 110.856 108.800 0.181 0.000 2.545 273 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 273 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 273 G C -0.535 174.510 174.900 0.242 0.000 1.314 273 G CA -0.508 44.762 45.100 0.283 0.000 0.906 273 G HN 0.698 nan 8.290 nan 0.000 0.563 274 R N 1.099 121.735 120.500 0.228 0.000 2.438 274 R HA 0.482 4.825 4.340 0.004 0.000 0.287 274 R C -1.870 174.573 176.300 0.238 0.000 1.077 274 R CA -1.023 55.191 56.100 0.191 0.000 1.034 274 R CB 0.245 30.636 30.300 0.153 0.000 0.993 274 R HN 0.378 nan 8.270 nan 0.000 0.459 275 P HA 0.039 nan 4.420 nan 0.000 0.269 275 P C -1.173 176.223 177.300 0.160 0.000 1.217 275 P CA 0.220 63.375 63.100 0.092 0.000 0.783 275 P CB 0.313 32.028 31.700 0.024 0.000 0.898 276 F N -2.535 117.394 119.950 -0.035 0.000 2.662 276 F HA 0.730 5.265 4.527 0.012 0.000 0.312 276 F C -0.970 174.806 175.800 -0.041 0.000 1.113 276 F CA -1.028 56.941 58.000 -0.050 0.000 0.951 276 F CB 1.150 40.091 39.000 -0.098 0.000 1.344 276 F HN 0.275 nan 8.300 nan 0.000 0.462 277 T N 0.558 115.198 114.554 0.144 0.000 2.812 277 T HA 0.635 4.988 4.350 0.004 0.000 0.282 277 T C -0.684 174.137 174.700 0.201 0.000 0.990 277 T CA -0.752 61.394 62.100 0.077 0.000 0.960 277 T CB 1.179 70.069 68.868 0.036 0.000 0.948 277 T HN 0.869 nan 8.240 nan 0.000 0.438 278 L N 3.945 125.298 121.223 0.217 0.000 2.490 278 L HA 0.295 4.638 4.340 0.004 0.000 0.274 278 L C -1.862 175.078 176.870 0.116 0.000 1.201 278 L CA -1.725 53.257 54.840 0.237 0.000 0.869 278 L CB -0.077 42.151 42.059 0.281 0.000 1.123 278 L HN 0.476 nan 8.230 nan 0.000 0.484 279 P HA -0.000 nan 4.420 nan 0.000 0.269 279 P C 0.463 177.695 177.300 -0.115 0.000 1.209 279 P CA -0.273 62.773 63.100 -0.089 0.000 0.776 279 P CB 0.650 32.211 31.700 -0.232 0.000 0.876 280 E N 4.322 124.468 120.200 -0.090 0.000 2.147 280 E HA -0.227 4.125 4.350 0.004 0.000 0.199 280 E C -0.759 175.803 176.600 -0.064 0.000 1.005 280 E CA 1.869 58.238 56.400 -0.052 0.000 0.810 280 E CB -1.189 28.485 29.700 -0.042 0.000 0.736 280 E HN 0.413 nan 8.360 nan 0.000 0.460 281 P HA -0.180 nan 4.420 nan 0.000 0.213 281 P C 1.004 178.335 177.300 0.052 0.000 1.170 281 P CA 1.423 64.439 63.100 -0.139 0.000 0.902 281 P CB -0.273 31.194 31.700 -0.388 0.000 0.789 282 F N 0.209 120.170 119.950 0.018 0.000 2.206 282 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 282 F C 2.662 178.488 175.800 0.044 0.000 1.090 282 F CA 0.185 58.198 58.000 0.022 0.000 1.323 282 F CB -2.148 36.865 39.000 0.022 0.000 1.028 282 F HN -0.071 nan 8.300 nan 0.000 0.492 283 A N 0.266 123.211 122.820 0.209 0.000 1.873 283 A HA -0.295 4.028 4.320 0.004 0.000 0.218 283 A C 2.198 179.861 177.584 0.132 0.000 1.193 283 A CA 2.212 54.343 52.037 0.157 0.000 0.629 283 A CB -0.957 18.102 19.000 0.099 0.000 0.826 283 A HN 0.330 nan 8.150 nan 0.000 0.447 284 E N -0.116 120.145 120.200 0.103 0.000 2.051 284 E HA -0.165 4.188 4.350 0.004 0.000 0.192 284 E C 1.997 178.652 176.600 0.093 0.000 0.991 284 E CA 1.891 58.342 56.400 0.085 0.000 0.799 284 E CB -0.398 29.340 29.700 0.063 0.000 0.748 284 E HN 0.636 nan 8.360 nan 0.000 0.449 285 M N -0.695 118.969 119.600 0.105 0.000 2.213 285 M HA -0.086 4.397 4.480 0.004 0.000 0.263 285 M C 1.336 177.679 176.300 0.071 0.000 1.062 285 M CA 0.978 56.328 55.300 0.083 0.000 1.105 285 M CB -0.053 32.600 32.600 0.089 0.000 1.385 285 M HN 0.172 nan 8.290 nan 0.000 0.417 286 M N 0.193 119.858 119.600 0.107 0.000 2.431 286 M HA 0.047 4.530 4.480 0.004 0.000 0.237 286 M C 1.602 178.019 176.300 0.196 0.000 1.130 286 M CA 0.620 55.999 55.300 0.131 0.000 1.002 286 M CB -0.558 32.146 32.600 0.172 0.000 1.524 286 M HN 0.291 nan 8.290 nan 0.000 0.482 287 K N 0.017 120.504 120.400 0.146 0.000 2.362 287 K HA -0.089 4.233 4.320 0.004 0.000 0.200 287 K C 0.738 177.447 176.600 0.182 0.000 1.046 287 K CA 1.347 57.727 56.287 0.155 0.000 0.952 287 K CB -0.351 32.216 32.500 0.112 0.000 0.753 287 K HN 0.388 nan 8.250 nan 0.000 0.466 288 N N -0.270 118.476 118.700 0.077 0.000 2.270 288 N HA -0.005 4.738 4.740 0.004 0.000 0.198 288 N C -0.980 174.363 175.510 -0.280 0.000 1.117 288 N CA -0.465 52.491 53.050 -0.157 0.000 0.845 288 N CB 0.166 38.334 38.487 -0.531 0.000 0.980 288 N HN 0.238 nan 8.380 nan 0.000 0.486 289 W N 4.747 125.977 121.300 -0.116 0.000 2.081 289 W HA 0.118 4.776 4.660 -0.003 0.000 0.433 289 W C -0.242 176.296 176.519 0.031 0.000 0.876 289 W CA -0.367 56.949 57.345 -0.049 0.000 1.631 289 W CB -0.861 28.630 29.460 0.051 0.000 1.757 289 W HN 0.213 nan 8.180 nan 0.000 0.298 290 H N 1.010 120.033 119.070 -0.078 0.000 2.990 290 H HA 0.232 4.799 4.556 0.019 0.000 0.336 290 H C 0.508 175.601 175.328 -0.393 0.000 1.306 290 H CA -0.312 55.590 56.048 -0.242 0.000 1.118 290 H CB 0.743 30.438 29.762 -0.111 0.000 1.856 290 H HN 0.012 nan 8.280 nan 0.000 0.538 291 V N -1.880 117.898 119.914 -0.227 0.000 3.078 291 V HA -0.062 4.060 4.120 0.004 0.000 0.265 291 V C 1.103 177.139 176.094 -0.098 0.000 1.122 291 V CA 1.722 63.800 62.300 -0.371 0.000 1.141 291 V CB -0.794 30.983 31.823 -0.077 0.000 0.735 291 V HN 0.716 nan 8.190 nan 0.000 0.498 292 E N -0.427 119.881 120.200 0.180 0.000 2.452 292 E HA -0.018 4.335 4.350 0.004 0.000 0.197 292 E C 1.825 178.535 176.600 0.183 0.000 1.022 292 E CA 0.491 57.090 56.400 0.332 0.000 0.890 292 E CB -0.085 29.864 29.700 0.417 0.000 0.918 292 E HN 0.777 nan 8.360 nan 0.000 0.496 293 H N 1.665 120.646 119.070 -0.149 0.000 2.319 293 H HA -0.124 4.437 4.556 0.009 0.000 0.297 293 H C 1.905 177.176 175.328 -0.094 0.000 1.097 293 H CA 1.619 57.571 56.048 -0.160 0.000 1.285 293 H CB -0.279 29.323 29.762 -0.266 0.000 1.368 293 H HN 0.096 nan 8.280 nan 0.000 0.495 294 L N -0.934 120.168 121.223 -0.202 0.000 2.081 294 L HA -0.212 4.131 4.340 0.004 0.000 0.212 294 L C 2.017 178.453 176.870 -0.723 0.000 1.080 294 L CA 1.545 55.933 54.840 -0.753 0.000 0.754 294 L CB -0.368 41.067 42.059 -1.040 0.000 0.893 294 L HN 0.288 nan 8.230 nan 0.000 0.433 295 F N -1.851 117.955 119.950 -0.241 0.000 2.473 295 F HA -0.048 4.479 4.527 0.000 0.000 0.294 295 F C 2.061 177.700 175.800 -0.268 0.000 1.103 295 F CA 0.640 58.430 58.000 -0.350 0.000 1.442 295 F CB -0.307 38.303 39.000 -0.650 0.000 1.097 295 F HN -0.077 nan 8.300 nan 0.000 0.547 296 V N -3.345 116.532 119.914 -0.062 0.000 3.431 296 V HA 0.221 4.343 4.120 0.004 0.000 0.253 296 V C 0.885 176.987 176.094 0.013 0.000 1.184 296 V CA 1.077 63.389 62.300 0.021 0.000 1.104 296 V CB -0.399 31.491 31.823 0.112 0.000 0.799 296 V HN 0.219 nan 8.190 nan 0.000 0.462 297 N N 0.027 118.689 118.700 -0.062 0.000 2.742 297 N HA 0.312 5.054 4.740 0.004 0.000 0.233 297 N C 1.567 176.973 175.510 -0.174 0.000 1.033 297 N CA 0.467 53.479 53.050 -0.063 0.000 0.993 297 N CB 0.191 38.707 38.487 0.048 0.000 1.544 297 N HN 0.172 nan 8.380 nan 0.000 0.459 298 I N 1.858 122.200 120.570 -0.381 0.000 2.163 298 I HA -0.123 4.050 4.170 0.004 0.000 0.240 298 I C 2.070 178.018 176.117 -0.283 0.000 1.081 298 I CA 1.061 62.117 61.300 -0.408 0.000 1.353 298 I CB -0.982 36.552 38.000 -0.776 0.000 1.054 298 I HN 0.167 nan 8.210 nan 0.000 0.407 299 I N 1.380 121.785 120.570 -0.276 0.000 2.163 299 I HA -0.188 3.985 4.170 0.004 0.000 0.243 299 I C 0.017 176.080 176.117 -0.090 0.000 1.085 299 I CA 1.926 63.131 61.300 -0.157 0.000 1.347 299 I CB -2.794 35.132 38.000 -0.124 0.000 1.044 299 I HN 0.115 nan 8.210 nan 0.000 0.408 300 P HA -0.146 nan 4.420 nan 0.000 0.216 300 P C 1.723 179.002 177.300 -0.035 0.000 1.153 300 P CA 2.154 65.232 63.100 -0.036 0.000 0.858 300 P CB -0.032 31.656 31.700 -0.020 0.000 0.789 301 A N -0.710 122.080 122.820 -0.050 0.000 1.902 301 A HA -0.177 4.146 4.320 0.004 0.000 0.217 301 A C 2.231 179.793 177.584 -0.036 0.000 1.181 301 A CA 1.486 53.502 52.037 -0.034 0.000 0.623 301 A CB -1.659 17.321 19.000 -0.033 0.000 0.818 301 A HN 0.109 nan 8.150 nan 0.000 0.443 302 L N -0.505 120.682 121.223 -0.059 0.000 2.046 302 L HA -0.220 4.122 4.340 0.004 0.000 0.208 302 L C 2.604 179.456 176.870 -0.029 0.000 1.077 302 L CA 1.630 56.440 54.840 -0.050 0.000 0.747 302 L CB -0.516 41.501 42.059 -0.071 0.000 0.896 302 L HN 0.345 nan 8.230 nan 0.000 0.432 303 K N -0.103 120.283 120.400 -0.025 0.000 2.057 303 K HA -0.148 4.174 4.320 0.004 0.000 0.207 303 K C 1.813 178.408 176.600 -0.008 0.000 1.049 303 K CA 1.187 57.467 56.287 -0.011 0.000 0.931 303 K CB -0.474 32.021 32.500 -0.007 0.000 0.714 303 K HN 0.296 nan 8.250 nan 0.000 0.440 304 N N 1.298 119.993 118.700 -0.008 0.000 2.364 304 N HA -0.118 4.625 4.740 0.004 0.000 0.183 304 N C 1.175 176.683 175.510 -0.003 0.000 1.022 304 N CA 0.855 53.903 53.050 -0.003 0.000 0.883 304 N CB 0.049 38.535 38.487 -0.001 0.000 0.965 304 N HN 0.233 nan 8.380 nan 0.000 0.438 305 E N -0.493 119.703 120.200 -0.008 0.000 2.465 305 E HA 0.130 4.483 4.350 0.004 0.000 0.191 305 E C 0.759 177.355 176.600 -0.007 0.000 1.053 305 E CA 0.025 56.421 56.400 -0.007 0.000 0.869 305 E CB 0.096 29.790 29.700 -0.011 0.000 0.977 305 E HN 0.371 nan 8.360 nan 0.000 0.483 306 G N 1.505 110.301 108.800 -0.006 0.000 2.141 306 G HA2 -0.217 3.746 3.960 0.004 0.000 0.231 306 G HA3 -0.217 3.746 3.960 0.004 0.000 0.231 306 G C 0.293 175.191 174.900 -0.005 0.000 0.984 306 G CA -0.246 44.852 45.100 -0.004 0.000 0.660 306 G HN 0.173 nan 8.290 nan 0.000 0.525 307 I N 1.593 122.158 120.570 -0.008 0.000 2.533 307 I HA 0.244 4.417 4.170 0.004 0.000 0.284 307 I C 1.296 177.415 176.117 0.003 0.000 1.109 307 I CA -0.082 61.215 61.300 -0.006 0.000 1.412 307 I CB 0.316 38.307 38.000 -0.014 0.000 1.396 307 I HN 0.168 nan 8.210 nan 0.000 0.543 308 R N 4.449 124.954 120.500 0.007 0.000 2.560 308 R HA 0.119 4.462 4.340 0.004 0.000 0.270 308 R C 0.673 176.987 176.300 0.023 0.000 1.074 308 R CA -0.769 55.339 56.100 0.013 0.000 1.140 308 R CB 0.882 31.189 30.300 0.011 0.000 1.073 308 R HN 0.469 nan 8.270 nan 0.000 0.527 309 D N 1.827 122.242 120.400 0.025 0.000 2.149 309 D HA -0.158 4.485 4.640 0.004 0.000 0.198 309 D C 1.270 177.598 176.300 0.047 0.000 0.990 309 D CA 1.606 55.627 54.000 0.035 0.000 0.839 309 D CB 0.169 40.985 40.800 0.027 0.000 0.948 309 D HN 0.514 nan 8.370 nan 0.000 0.460 310 E N -0.022 120.200 120.200 0.037 0.000 2.150 310 E HA -0.076 4.276 4.350 0.004 0.000 0.193 310 E C 2.243 178.873 176.600 0.049 0.000 0.985 310 E CA 0.190 56.614 56.400 0.041 0.000 0.814 310 E CB -0.045 29.672 29.700 0.029 0.000 0.752 310 E HN 0.101 nan 8.360 nan 0.000 0.466 311 V N 0.617 120.557 119.914 0.043 0.000 2.379 311 V HA -0.198 3.924 4.120 0.004 0.000 0.245 311 V C 2.113 178.247 176.094 0.066 0.000 1.044 311 V CA 1.275 63.599 62.300 0.041 0.000 1.036 311 V CB -0.394 31.442 31.823 0.021 0.000 0.664 311 V HN 0.254 nan 8.190 nan 0.000 0.453 312 L N -0.310 120.969 121.223 0.094 0.000 2.046 312 L HA -0.200 4.142 4.340 0.004 0.000 0.208 312 L C 2.539 179.567 176.870 0.263 0.000 1.077 312 L CA 1.726 56.679 54.840 0.189 0.000 0.747 312 L CB -0.627 41.536 42.059 0.173 0.000 0.896 312 L HN 0.363 nan 8.230 nan 0.000 0.432 313 E N -0.433 119.869 120.200 0.170 0.000 2.150 313 E HA -0.277 4.076 4.350 0.004 0.000 0.193 313 E C 2.138 178.824 176.600 0.143 0.000 0.985 313 E CA 0.954 57.451 56.400 0.162 0.000 0.814 313 E CB 0.018 29.778 29.700 0.100 0.000 0.752 313 E HN 0.329 nan 8.360 nan 0.000 0.466 314 Q N 0.585 120.447 119.800 0.104 0.000 2.084 314 Q HA -0.131 4.211 4.340 0.004 0.000 0.202 314 Q C 1.935 177.979 176.000 0.074 0.000 0.978 314 Q CA 1.631 57.484 55.803 0.083 0.000 0.844 314 Q CB -0.007 28.770 28.738 0.064 0.000 0.898 314 Q HN 0.259 nan 8.270 nan 0.000 0.426 315 M N -1.427 118.197 119.600 0.041 0.000 2.099 315 M HA -0.070 4.413 4.480 0.004 0.000 0.262 315 M C 1.399 177.604 176.300 -0.158 0.000 1.067 315 M CA 1.417 56.659 55.300 -0.096 0.000 1.124 315 M CB -0.155 32.300 32.600 -0.242 0.000 1.353 315 M HN 0.196 nan 8.290 nan 0.000 0.410 316 F N -0.614 119.375 119.950 0.066 0.000 2.569 316 F HA 0.106 4.635 4.527 0.004 0.000 0.295 316 F C 1.866 177.713 175.800 0.078 0.000 1.115 316 F CA 0.625 58.674 58.000 0.082 0.000 1.450 316 F CB 0.161 39.224 39.000 0.106 0.000 1.107 316 F HN 0.019 nan 8.300 nan 0.000 0.563 317 I N -2.096 118.608 120.570 0.222 0.000 3.650 317 I HA 0.158 4.331 4.170 0.004 0.000 0.261 317 I C 2.586 178.770 176.117 0.112 0.000 1.154 317 I CA 0.732 62.124 61.300 0.154 0.000 1.418 317 I CB -1.021 37.058 38.000 0.132 0.000 1.539 317 I HN -0.036 nan 8.210 nan 0.000 0.449 318 G N 1.621 110.482 108.800 0.103 0.000 2.446 318 G HA2 -0.248 3.715 3.960 0.004 0.000 0.217 318 G HA3 -0.248 3.715 3.960 0.004 0.000 0.217 318 G C 1.319 176.275 174.900 0.093 0.000 1.168 318 G CA 1.129 46.284 45.100 0.091 0.000 0.771 318 G HN 0.240 nan 8.290 nan 0.000 0.551 319 N N 1.284 120.036 118.700 0.086 0.000 2.106 319 N HA -0.029 4.713 4.740 0.004 0.000 0.188 319 N C -0.396 175.075 175.510 -0.066 0.000 1.029 319 N CA 1.199 54.290 53.050 0.070 0.000 0.848 319 N CB -1.262 37.280 38.487 0.091 0.000 1.007 319 N HN 0.235 nan 8.380 nan 0.000 0.423 320 P HA 0.004 nan 4.420 nan 0.000 0.218 320 P C 1.015 178.407 177.300 0.152 0.000 1.149 320 P CA 1.248 64.380 63.100 0.053 0.000 0.817 320 P CB -0.014 31.772 31.700 0.144 0.000 0.785 321 A N 0.218 123.107 122.820 0.116 0.000 1.877 321 A HA -0.109 4.213 4.320 0.004 0.000 0.216 321 A C 2.329 179.979 177.584 0.109 0.000 1.186 321 A CA 2.169 54.278 52.037 0.120 0.000 0.620 321 A CB -1.592 17.462 19.000 0.090 0.000 0.822 321 A HN 0.194 nan 8.150 nan 0.000 0.443 322 A N -0.428 122.444 122.820 0.086 0.000 1.873 322 A HA -0.019 4.304 4.320 0.004 0.000 0.215 322 A C 2.140 179.761 177.584 0.062 0.000 1.186 322 A CA 1.711 53.809 52.037 0.103 0.000 0.616 322 A CB -0.777 18.326 19.000 0.172 0.000 0.823 322 A HN 0.770 nan 8.150 nan 0.000 0.442 323 L N -1.439 119.728 121.223 -0.094 0.000 1.997 323 L HA -0.170 4.173 4.340 0.004 0.000 0.216 323 L C 1.989 178.702 176.870 -0.261 0.000 1.074 323 L CA 2.206 56.856 54.840 -0.317 0.000 0.763 323 L CB -0.671 40.945 42.059 -0.738 0.000 0.890 323 L HN 0.344 nan 8.230 nan 0.000 0.434 324 F N -0.802 119.117 119.950 -0.052 0.000 2.789 324 F HA 0.159 4.688 4.527 0.004 0.000 0.300 324 F C 1.587 177.386 175.800 -0.003 0.000 1.132 324 F CA 0.353 58.336 58.000 -0.028 0.000 1.404 324 F CB -0.428 38.553 39.000 -0.031 0.000 1.114 324 F HN 0.236 nan 8.300 nan 0.000 0.584 325 S N 0.000 115.788 115.700 0.147 0.000 2.498 325 S HA 0.000 4.473 4.470 0.004 0.000 0.327 325 S CA 0.000 58.263 58.200 0.105 0.000 1.107 325 S CB 0.000 63.255 63.200 0.092 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517