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 2e67_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLLERLGLGG RRVLILHHDD LGLTHAQNGA YQALGLPTGS VMVPGAWASG DATA SEQUENCE VKGEDLGVHL VLTSEWPAPR MRPLTEGESL RDEAGYFPES LEALWRKARA DATA SEQUENCE EEVERELKAQ IQAAAKLFSP THLDAHQGAV LRPDLAEVYL RLAEAYRLVP DATA SEQUENCE LVPESLEGLG VPPPFLPELE RLLYETPFPQ VRFLDPYGLP PEERLGFYLD DATA SEQUENCE LAHLPPGLYY LVHHSALPTP EGRALPDWPT READYFALSH PEVRRVLAEF DATA SEQUENCE HPLTWRAVRE ALF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 L N 1.661 122.887 121.223 0.006 0.000 1.994 3 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 3 L C 1.997 178.872 176.870 0.008 0.000 1.071 3 L CA 1.778 56.627 54.840 0.015 0.000 0.745 3 L CB -0.701 41.381 42.059 0.039 0.000 0.892 3 L HN 0.344 nan 8.230 nan 0.000 0.431 4 L N -0.599 120.625 121.223 0.001 0.000 2.127 4 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 4 L C 2.689 179.547 176.870 -0.019 0.000 1.089 4 L CA 1.007 55.840 54.840 -0.012 0.000 0.757 4 L CB -0.819 41.232 42.059 -0.013 0.000 0.899 4 L HN 0.355 nan 8.230 nan 0.000 0.434 5 E N 0.735 120.927 120.200 -0.012 0.000 2.012 5 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 5 E C 2.121 178.713 176.600 -0.013 0.000 1.007 5 E CA 1.567 57.960 56.400 -0.013 0.000 0.816 5 E CB -0.373 29.321 29.700 -0.010 0.000 0.762 5 E HN 0.549 nan 8.360 nan 0.000 0.451 6 R N 0.844 121.339 120.500 -0.008 0.000 2.293 6 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 6 R C 1.845 178.143 176.300 -0.002 0.000 1.091 6 R CA 0.783 56.880 56.100 -0.005 0.000 1.004 6 R CB -0.491 29.806 30.300 -0.004 0.000 0.865 6 R HN 0.174 nan 8.270 nan 0.000 0.469 7 L N 0.999 122.217 121.223 -0.007 0.000 2.653 7 L HA 0.292 4.632 4.340 -0.000 0.000 0.231 7 L C 0.721 177.569 176.870 -0.036 0.000 1.153 7 L CA 0.233 55.066 54.840 -0.011 0.000 0.933 7 L CB 0.314 42.366 42.059 -0.012 0.000 1.175 7 L HN 0.444 nan 8.230 nan 0.000 0.473 8 G N 1.034 109.815 108.800 -0.032 0.000 2.356 8 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.296 8 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.296 8 G C 0.270 175.127 174.900 -0.073 0.000 1.022 8 G CA 0.249 45.325 45.100 -0.040 0.000 0.961 8 G HN 0.267 nan 8.290 nan 0.000 0.510 9 L N 0.326 121.501 121.223 -0.081 0.000 3.069 9 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 9 L C 1.826 178.660 176.870 -0.059 0.000 1.201 9 L CA 0.071 54.841 54.840 -0.116 0.000 1.015 9 L CB 0.222 42.175 42.059 -0.177 0.000 1.371 9 L HN 0.389 nan 8.230 nan 0.000 0.574 10 G N -0.703 108.075 108.800 -0.037 0.000 2.224 10 G HA2 0.304 4.264 3.960 -0.000 0.000 0.239 10 G HA3 0.304 4.264 3.960 -0.000 0.000 0.239 10 G C 1.198 176.091 174.900 -0.011 0.000 1.240 10 G CA 0.559 45.648 45.100 -0.018 0.000 0.896 10 G HN 0.626 nan 8.290 nan 0.000 0.496 11 G N 1.823 110.623 108.800 -0.000 0.000 2.212 11 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.266 11 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.266 11 G C 0.857 175.767 174.900 0.016 0.000 0.978 11 G CA 0.617 45.722 45.100 0.008 0.000 0.632 11 G HN 0.823 nan 8.290 nan 0.000 0.537 12 R N 0.081 120.590 120.500 0.015 0.000 2.577 12 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 12 R C 0.345 176.694 176.300 0.082 0.000 1.084 12 R CA -0.581 55.537 56.100 0.030 0.000 1.163 12 R CB 0.408 30.714 30.300 0.010 0.000 1.100 12 R HN 0.283 nan 8.270 nan 0.000 0.547 13 R N 0.810 121.368 120.500 0.097 0.000 2.205 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.342 13 R C -0.070 176.436 176.300 0.344 0.000 1.058 13 R CA -0.325 55.902 56.100 0.211 0.000 0.904 13 R CB 0.957 31.249 30.300 -0.015 0.000 1.089 13 R HN 0.326 nan 8.270 nan 0.000 0.471 14 V N 3.867 124.003 119.914 0.371 0.000 2.667 14 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 14 V C -1.304 174.995 176.094 0.342 0.000 1.048 14 V CA -1.035 61.475 62.300 0.351 0.000 0.928 14 V CB 1.777 33.722 31.823 0.203 0.000 1.004 14 V HN 0.589 nan 8.190 nan 0.000 0.444 15 L N 6.338 127.679 121.223 0.196 0.000 2.406 15 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 15 L C -0.773 176.047 176.870 -0.083 0.000 0.980 15 L CA -0.143 54.673 54.840 -0.040 0.000 0.831 15 L CB 1.571 43.363 42.059 -0.444 0.000 1.253 15 L HN 0.727 nan 8.230 nan 0.000 0.406 16 I N 6.054 126.562 120.570 -0.103 0.000 2.287 16 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 16 I C -0.629 175.384 176.117 -0.174 0.000 1.069 16 I CA -0.543 60.655 61.300 -0.170 0.000 1.237 16 I CB 1.139 38.980 38.000 -0.266 0.000 1.418 16 I HN 0.426 nan 8.210 nan 0.000 0.481 17 L N 7.972 129.120 121.223 -0.126 0.000 2.278 17 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 17 L C -0.367 176.531 176.870 0.045 0.000 1.072 17 L CA 0.238 55.034 54.840 -0.072 0.000 0.819 17 L CB 0.054 42.073 42.059 -0.067 0.000 1.176 17 L HN 0.448 nan 8.230 nan 0.000 0.435 18 H N 4.469 123.472 119.070 -0.111 0.000 2.646 18 H HA 0.229 4.785 4.556 -0.000 0.000 0.328 18 H C -1.217 173.991 175.328 -0.199 0.000 0.998 18 H CA -0.614 55.382 56.048 -0.087 0.000 1.225 18 H CB 0.695 30.352 29.762 -0.174 0.000 1.457 18 H HN 0.819 nan 8.280 nan 0.000 0.505 19 H N 4.536 123.221 119.070 -0.642 0.000 2.723 19 H HA 0.104 4.660 4.556 -0.000 0.000 0.294 19 H C -0.584 174.338 175.328 -0.677 0.000 1.079 19 H CA -0.553 54.995 56.048 -0.834 0.000 1.411 19 H CB 0.578 30.066 29.762 -0.457 0.000 1.439 19 H HN 0.600 nan 8.280 nan 0.000 0.474 20 D N 2.742 122.942 120.400 -0.334 0.000 2.294 20 D HA 0.089 4.729 4.640 -0.000 0.000 0.250 20 D C 0.055 176.189 176.300 -0.278 0.000 1.058 20 D CA 0.049 53.811 54.000 -0.396 0.000 0.950 20 D CB 0.825 41.302 40.800 -0.539 0.000 1.158 20 D HN 0.658 nan 8.370 nan 0.000 0.453 21 D N -0.308 119.860 120.400 -0.388 0.000 3.041 21 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 21 D C -0.314 175.907 176.300 -0.131 0.000 1.157 21 D CA 0.387 54.324 54.000 -0.106 0.000 0.876 21 D CB -1.383 39.479 40.800 0.104 0.000 1.107 21 D HN 0.307 nan 8.370 nan 0.000 0.422 22 L N -0.261 120.804 121.223 -0.262 0.000 2.485 22 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 22 L C 1.995 178.782 176.870 -0.138 0.000 1.207 22 L CA 1.238 55.890 54.840 -0.313 0.000 0.855 22 L CB 0.419 42.159 42.059 -0.531 0.000 1.114 22 L HN 0.408 nan 8.230 nan 0.000 0.485 23 G N 2.041 110.798 108.800 -0.071 0.000 2.213 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 23 G C 0.513 175.518 174.900 0.174 0.000 0.991 23 G CA 0.420 45.570 45.100 0.084 0.000 0.629 23 G HN 0.562 nan 8.290 nan 0.000 0.517 24 L N 1.649 122.924 121.223 0.086 0.000 2.044 24 L HA 0.389 4.729 4.340 -0.000 0.000 0.205 24 L C 1.653 178.609 176.870 0.143 0.000 1.075 24 L CA 3.021 57.925 54.840 0.107 0.000 0.747 24 L CB -0.293 41.783 42.059 0.028 0.000 0.903 24 L HN 0.800 nan 8.230 nan 0.000 0.435 25 T N -5.584 108.960 114.554 -0.016 0.000 2.901 25 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 25 T C 0.901 175.245 174.700 -0.593 0.000 1.084 25 T CA -0.274 61.723 62.100 -0.171 0.000 1.008 25 T CB 0.679 69.442 68.868 -0.176 0.000 1.170 25 T HN 0.235 nan 8.240 nan 0.000 0.509 26 H N 0.914 119.262 119.070 -1.204 0.000 2.352 26 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 26 H C 2.205 177.172 175.328 -0.603 0.000 1.097 26 H CA 2.128 57.421 56.048 -1.258 0.000 1.311 26 H CB -0.331 28.586 29.762 -1.407 0.000 1.377 26 H HN 0.806 nan 8.280 nan 0.000 0.504 27 A N 1.118 123.662 122.820 -0.460 0.000 1.940 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 27 A C 2.424 179.804 177.584 -0.340 0.000 1.176 27 A CA 1.559 53.369 52.037 -0.377 0.000 0.631 27 A CB -0.402 18.448 19.000 -0.249 0.000 0.814 27 A HN 0.502 nan 8.150 nan 0.000 0.446 28 Q N -0.193 119.438 119.800 -0.281 0.000 2.016 28 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 28 Q C 1.927 177.777 176.000 -0.251 0.000 0.978 28 Q CA 1.587 57.281 55.803 -0.183 0.000 0.833 28 Q CB -0.554 28.095 28.738 -0.149 0.000 0.895 28 Q HN 0.811 nan 8.270 nan 0.000 0.427 29 N N 0.035 118.546 118.700 -0.315 0.000 2.137 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 29 N C 1.894 177.247 175.510 -0.262 0.000 1.017 29 N CA 0.869 53.759 53.050 -0.267 0.000 0.859 29 N CB -0.243 38.084 38.487 -0.266 0.000 1.002 29 N HN 0.280 nan 8.380 nan 0.000 0.428 30 G N 0.982 109.519 108.800 -0.437 0.000 2.476 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 30 G C 1.589 176.336 174.900 -0.256 0.000 1.164 30 G CA 1.069 45.926 45.100 -0.406 0.000 0.768 30 G HN 0.409 nan 8.290 nan 0.000 0.560 31 A N -0.382 122.311 122.820 -0.212 0.000 1.929 31 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 31 A C 2.160 179.797 177.584 0.089 0.000 1.176 31 A CA 1.504 53.477 52.037 -0.107 0.000 0.628 31 A CB -0.632 18.344 19.000 -0.039 0.000 0.816 31 A HN 0.478 nan 8.150 nan 0.000 0.444 32 Y N 0.725 120.981 120.300 -0.073 0.000 2.097 32 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 32 Y C 2.585 178.442 175.900 -0.071 0.000 1.152 32 Y CA 2.506 60.543 58.100 -0.105 0.000 1.136 32 Y CB -0.338 37.891 38.460 -0.385 0.000 0.975 32 Y HN 0.426 nan 8.280 nan 0.000 0.498 33 Q N -0.049 119.670 119.800 -0.134 0.000 2.030 33 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 33 Q C 2.545 178.445 176.000 -0.166 0.000 0.986 33 Q CA 1.845 57.541 55.803 -0.179 0.000 0.843 33 Q CB -0.499 28.179 28.738 -0.099 0.000 0.904 33 Q HN 0.637 nan 8.270 nan 0.000 0.420 34 A N 0.383 123.137 122.820 -0.110 0.000 1.933 34 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 34 A C 1.931 179.489 177.584 -0.044 0.000 1.175 34 A CA 1.113 53.116 52.037 -0.057 0.000 0.628 34 A CB -0.382 18.611 19.000 -0.013 0.000 0.814 34 A HN 0.252 nan 8.150 nan 0.000 0.444 35 L N -1.337 119.861 121.223 -0.041 0.000 2.240 35 L HA 0.124 4.464 4.340 -0.000 0.000 0.211 35 L C 1.955 178.757 176.870 -0.114 0.000 1.106 35 L CA 1.629 56.443 54.840 -0.045 0.000 0.793 35 L CB -1.302 40.763 42.059 0.010 0.000 0.927 35 L HN 0.742 nan 8.230 nan 0.000 0.446 36 G N -0.699 107.993 108.800 -0.180 0.000 2.143 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 36 G C 0.274 175.073 174.900 -0.169 0.000 0.981 36 G CA 0.427 45.423 45.100 -0.174 0.000 0.665 36 G HN 0.317 nan 8.290 nan 0.000 0.528 37 L N 0.068 121.178 121.223 -0.188 0.000 2.344 37 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 37 L C -0.418 176.404 176.870 -0.080 0.000 1.035 37 L CA -2.147 52.632 54.840 -0.101 0.000 0.807 37 L CB 1.459 43.497 42.059 -0.035 0.000 1.237 37 L HN -0.076 nan 8.230 nan 0.000 0.442 38 P HA 0.000 nan 4.420 nan 0.000 0.224 38 P C 0.329 177.758 177.300 0.216 0.000 1.157 38 P CA 0.655 63.803 63.100 0.079 0.000 0.799 38 P CB 0.293 32.032 31.700 0.064 0.000 0.809 39 T N 0.311 114.984 114.554 0.198 0.000 2.794 39 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 39 T C 0.195 174.919 174.700 0.040 0.000 0.987 39 T CA -0.263 61.937 62.100 0.167 0.000 0.993 39 T CB 1.597 70.542 68.868 0.128 0.000 0.939 39 T HN 0.137 nan 8.240 nan 0.000 0.449 40 G N 1.261 109.996 108.800 -0.108 0.000 2.550 40 G HA2 0.642 4.602 3.960 -0.000 0.000 0.293 40 G HA3 0.642 4.602 3.960 -0.000 0.000 0.293 40 G C -1.307 173.443 174.900 -0.250 0.000 1.402 40 G CA -0.773 44.033 45.100 -0.491 0.000 0.784 40 G HN 0.849 nan 8.290 nan 0.000 0.482 41 S N -1.393 114.154 115.700 -0.254 0.000 2.548 41 S HA 0.788 5.258 4.470 -0.000 0.000 0.286 41 S C -0.901 173.602 174.600 -0.162 0.000 1.098 41 S CA -0.737 57.438 58.200 -0.041 0.000 0.930 41 S CB 1.897 65.305 63.200 0.347 0.000 1.070 41 S HN 0.984 nan 8.310 nan 0.000 0.480 42 V N 2.821 122.671 119.914 -0.107 0.000 2.483 42 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 42 V C -0.043 176.108 176.094 0.095 0.000 1.035 42 V CA -0.764 61.495 62.300 -0.068 0.000 0.896 42 V CB 1.442 33.233 31.823 -0.053 0.000 0.986 42 V HN 0.970 nan 8.190 nan 0.000 0.447 43 M N 3.652 123.306 119.600 0.089 0.000 2.201 43 M HA 0.188 4.668 4.480 -0.000 0.000 0.345 43 M C 0.999 177.357 176.300 0.096 0.000 1.352 43 M CA -0.166 55.198 55.300 0.107 0.000 1.218 43 M CB 1.050 33.702 32.600 0.086 0.000 1.512 43 M HN 0.510 nan 8.290 nan 0.000 0.447 44 V N 4.453 124.423 119.914 0.092 0.000 2.332 44 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 44 V C -0.699 175.447 176.094 0.086 0.000 1.055 44 V CA 1.837 64.187 62.300 0.084 0.000 1.038 44 V CB -1.423 30.430 31.823 0.050 0.000 0.651 44 V HN 0.734 nan 8.190 nan 0.000 0.450 45 P HA 0.061 nan 4.420 nan 0.000 0.242 45 P C 0.712 178.088 177.300 0.127 0.000 1.197 45 P CA 0.630 63.815 63.100 0.142 0.000 0.765 45 P CB -0.284 31.572 31.700 0.259 0.000 0.936 46 G N 0.233 109.103 108.800 0.116 0.000 2.441 46 G HA2 0.245 4.205 3.960 -0.000 0.000 0.243 46 G HA3 0.245 4.205 3.960 -0.000 0.000 0.243 46 G C 1.315 176.266 174.900 0.085 0.000 1.281 46 G CA 0.149 45.327 45.100 0.129 0.000 0.854 46 G HN 0.139 nan 8.290 nan 0.000 0.560 47 A N 1.857 124.705 122.820 0.046 0.000 1.940 47 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 47 A C 1.626 179.021 177.584 -0.315 0.000 1.190 47 A CA 1.672 53.591 52.037 -0.197 0.000 0.647 47 A CB -0.467 18.327 19.000 -0.343 0.000 0.821 47 A HN 0.801 nan 8.150 nan 0.000 0.457 48 W N -1.023 120.295 121.300 0.031 0.000 3.239 48 W HA 0.572 5.232 4.660 -0.000 0.000 0.368 48 W C 2.008 178.535 176.519 0.014 0.000 1.154 48 W CA -0.185 57.176 57.345 0.027 0.000 1.860 48 W CB -0.371 29.108 29.460 0.031 0.000 1.094 48 W HN 0.366 nan 8.180 nan 0.000 0.643 49 A N 0.757 123.674 122.820 0.163 0.000 1.948 49 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 49 A C 2.131 179.797 177.584 0.136 0.000 1.177 49 A CA 2.464 54.578 52.037 0.128 0.000 0.636 49 A CB -0.885 18.180 19.000 0.109 0.000 0.815 49 A HN 0.249 nan 8.150 nan 0.000 0.449 50 S N -1.410 114.354 115.700 0.107 0.000 2.593 50 S HA 0.277 4.747 4.470 -0.000 0.000 0.217 50 S C 1.379 176.050 174.600 0.119 0.000 0.966 50 S CA 0.561 58.820 58.200 0.099 0.000 0.914 50 S CB -0.087 63.139 63.200 0.043 0.000 0.776 50 S HN 0.646 nan 8.310 nan 0.000 0.523 51 G N 1.110 110.009 108.800 0.165 0.000 3.233 51 G HA2 0.443 4.403 3.960 -0.000 0.000 0.227 51 G HA3 0.443 4.403 3.960 -0.000 0.000 0.227 51 G C -0.030 174.944 174.900 0.123 0.000 1.175 51 G CA -0.162 45.051 45.100 0.188 0.000 0.781 51 G HN 0.430 nan 8.290 nan 0.000 0.542 52 V N -0.526 119.435 119.914 0.079 0.000 2.604 52 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 52 V C -0.666 175.435 176.094 0.011 0.000 1.043 52 V CA -1.142 61.155 62.300 -0.006 0.000 0.888 52 V CB 1.866 33.572 31.823 -0.195 0.000 0.995 52 V HN 0.075 nan 8.190 nan 0.000 0.429 53 K N 1.797 122.231 120.400 0.056 0.000 2.501 53 K HA 0.869 5.189 4.320 -0.000 0.000 0.252 53 K C -0.171 176.516 176.600 0.146 0.000 0.934 53 K CA -0.107 56.230 56.287 0.083 0.000 0.797 53 K CB 2.436 34.995 32.500 0.098 0.000 1.270 53 K HN 1.208 nan 8.250 nan 0.000 0.431 54 G N 0.647 109.509 108.800 0.104 0.000 2.368 54 G HA2 0.145 4.105 3.960 -0.000 0.000 0.293 54 G HA3 0.145 4.105 3.960 -0.000 0.000 0.293 54 G C -0.440 174.530 174.900 0.116 0.000 1.467 54 G CA -0.746 44.447 45.100 0.154 0.000 0.804 54 G HN 0.448 nan 8.290 nan 0.000 0.535 55 E N -0.349 119.926 120.200 0.126 0.000 2.170 55 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 55 E C -0.031 176.661 176.600 0.153 0.000 0.981 55 E CA 0.863 57.336 56.400 0.122 0.000 0.830 55 E CB 0.446 30.204 29.700 0.096 0.000 0.775 55 E HN 0.305 nan 8.360 nan 0.000 0.470 56 D N 0.561 121.065 120.400 0.173 0.000 2.683 56 D HA 0.292 4.932 4.640 -0.000 0.000 0.309 56 D C -1.396 175.072 176.300 0.279 0.000 1.238 56 D CA -0.453 53.691 54.000 0.240 0.000 0.936 56 D CB -0.105 40.835 40.800 0.234 0.000 1.001 56 D HN -0.106 nan 8.370 nan 0.000 0.505 57 L N 1.053 122.372 121.223 0.160 0.000 2.317 57 L HA 0.807 5.147 4.340 -0.000 0.000 0.281 57 L C 0.879 177.709 176.870 -0.066 0.000 1.024 57 L CA -0.514 54.271 54.840 -0.091 0.000 0.810 57 L CB 1.896 43.566 42.059 -0.649 0.000 1.240 57 L HN 0.222 nan 8.230 nan 0.000 0.427 58 G N 1.156 109.751 108.800 -0.341 0.000 2.816 58 G HA2 0.560 4.520 3.960 -0.000 0.000 0.288 58 G HA3 0.560 4.520 3.960 -0.000 0.000 0.288 58 G C -1.417 173.344 174.900 -0.232 0.000 1.334 58 G CA -0.560 44.030 45.100 -0.850 0.000 0.978 58 G HN 0.467 nan 8.290 nan 0.000 0.493 59 V N 0.018 119.844 119.914 -0.148 0.000 2.364 59 V HA 0.471 4.591 4.120 -0.000 0.000 0.272 59 V C -0.497 175.647 176.094 0.084 0.000 1.036 59 V CA -0.758 61.561 62.300 0.032 0.000 0.880 59 V CB 0.370 32.190 31.823 -0.005 0.000 0.991 59 V HN 0.747 nan 8.190 nan 0.000 0.460 60 H N 6.780 125.871 119.070 0.034 0.000 3.067 60 H HA 0.428 4.984 4.556 -0.000 0.000 0.265 60 H C -0.087 175.265 175.328 0.040 0.000 1.234 60 H CA -0.231 55.864 56.048 0.077 0.000 1.452 60 H CB 0.065 29.881 29.762 0.089 0.000 1.527 60 H HN 0.777 nan 8.280 nan 0.000 0.486 61 L N 5.030 126.212 121.223 -0.068 0.000 2.453 61 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 61 L C 0.208 176.952 176.870 -0.209 0.000 1.182 61 L CA -0.247 54.534 54.840 -0.099 0.000 0.858 61 L CB 0.512 42.550 42.059 -0.036 0.000 1.120 61 L HN 0.404 nan 8.230 nan 0.000 0.474 62 V N 4.960 124.732 119.914 -0.236 0.000 2.735 62 V HA 0.514 4.634 4.120 -0.000 0.000 0.310 62 V C -0.239 175.426 176.094 -0.716 0.000 1.061 62 V CA -0.381 61.669 62.300 -0.416 0.000 0.913 62 V CB 1.989 33.561 31.823 -0.418 0.000 1.005 62 V HN 0.777 nan 8.190 nan 0.000 0.428 63 L N 4.678 125.481 121.223 -0.701 0.000 3.520 63 L HA 0.391 4.731 4.340 -0.000 0.000 0.323 63 L C 0.296 176.914 176.870 -0.421 0.000 1.246 63 L CA 0.627 55.092 54.840 -0.626 0.000 1.085 63 L CB 1.035 42.979 42.059 -0.192 0.000 1.477 63 L HN 0.976 nan 8.230 nan 0.000 0.624 64 T N -3.979 110.319 114.554 -0.427 0.000 2.900 64 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 64 T C -0.598 174.065 174.700 -0.063 0.000 1.142 64 T CA -0.717 61.300 62.100 -0.138 0.000 1.007 64 T CB 2.370 71.123 68.868 -0.192 0.000 1.156 64 T HN -0.169 nan 8.240 nan 0.000 0.490 65 S N 0.552 116.270 115.700 0.029 0.000 2.652 65 S HA 0.357 4.826 4.470 -0.000 0.000 0.252 65 S C 0.229 174.764 174.600 -0.108 0.000 1.219 65 S CA -0.634 57.587 58.200 0.035 0.000 1.151 65 S CB 0.589 63.909 63.200 0.200 0.000 1.080 65 S HN 0.769 nan 8.310 nan 0.000 0.481 66 E N 2.868 122.853 120.200 -0.359 0.000 2.230 66 E HA 0.112 4.462 4.350 -0.000 0.000 0.192 66 E C 0.130 176.463 176.600 -0.446 0.000 0.987 66 E CA 0.273 56.359 56.400 -0.522 0.000 0.841 66 E CB 0.134 29.331 29.700 -0.839 0.000 0.783 66 E HN 0.627 nan 8.360 nan 0.000 0.481 67 W N 2.124 123.441 121.300 0.028 0.000 2.251 67 W HA 0.147 4.807 4.660 -0.000 0.000 0.329 67 W C -1.423 175.081 176.519 -0.024 0.000 1.234 67 W CA -2.387 54.969 57.345 0.018 0.000 1.228 67 W CB -0.027 29.458 29.460 0.043 0.000 1.135 67 W HN -0.010 nan 8.180 nan 0.000 0.576 68 P HA -0.169 nan 4.420 nan 0.000 0.217 68 P C 0.086 177.428 177.300 0.070 0.000 1.151 68 P CA 2.031 65.191 63.100 0.100 0.000 0.849 68 P CB 0.527 32.294 31.700 0.111 0.000 0.787 69 A N -1.781 121.122 122.820 0.138 0.000 2.594 69 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 69 A C -3.023 174.631 177.584 0.117 0.000 1.056 69 A CA -1.192 50.898 52.037 0.088 0.000 0.693 69 A CB 0.569 19.603 19.000 0.055 0.000 1.278 69 A HN -0.157 nan 8.150 nan 0.000 0.408 70 P HA 0.457 nan 4.420 nan 0.000 0.274 70 P C -0.896 176.473 177.300 0.115 0.000 1.231 70 P CA -0.079 63.080 63.100 0.098 0.000 0.790 70 P CB 0.652 32.425 31.700 0.121 0.000 0.951 71 R N 1.448 121.949 120.500 0.002 0.000 2.778 71 R HA 0.685 5.025 4.340 -0.000 0.000 0.277 71 R C 0.039 176.423 176.300 0.140 0.000 0.977 71 R CA -0.967 55.076 56.100 -0.095 0.000 0.950 71 R CB 1.479 31.304 30.300 -0.792 0.000 1.165 71 R HN 0.481 nan 8.270 nan 0.000 0.474 72 M N 1.341 121.119 119.600 0.297 0.000 2.578 72 M HA 0.499 4.979 4.480 -0.000 0.000 0.321 72 M C -0.243 176.366 176.300 0.514 0.000 1.182 72 M CA -0.557 54.990 55.300 0.411 0.000 0.965 72 M CB 2.203 35.032 32.600 0.382 0.000 1.694 72 M HN 0.254 nan 8.290 nan 0.000 0.461 73 R N 0.899 121.543 120.500 0.240 0.000 2.711 73 R HA 0.621 4.961 4.340 -0.000 0.000 0.284 73 R C -2.675 173.389 176.300 -0.393 0.000 0.968 73 R CA -1.968 54.042 56.100 -0.149 0.000 0.924 73 R CB 0.889 31.081 30.300 -0.179 0.000 1.162 73 R HN 0.285 nan 8.270 nan 0.000 0.465 74 P HA -0.027 nan 4.420 nan 0.000 0.269 74 P C 0.206 177.403 177.300 -0.172 0.000 1.217 74 P CA -0.171 62.566 63.100 -0.605 0.000 0.783 74 P CB 0.547 31.913 31.700 -0.557 0.000 0.898 75 L N -0.053 121.157 121.223 -0.022 0.000 2.162 75 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 75 L C 1.494 178.344 176.870 -0.033 0.000 1.086 75 L CA 1.597 56.431 54.840 -0.009 0.000 0.778 75 L CB -1.130 40.947 42.059 0.030 0.000 0.928 75 L HN 0.472 nan 8.230 nan 0.000 0.446 76 T N -3.107 111.429 114.554 -0.030 0.000 2.912 76 T HA 0.267 4.617 4.350 -0.000 0.000 0.280 76 T C 0.673 175.339 174.700 -0.057 0.000 0.989 76 T CA -0.495 61.587 62.100 -0.029 0.000 0.995 76 T CB 1.260 70.126 68.868 -0.004 0.000 1.077 76 T HN 0.358 nan 8.240 nan 0.000 0.531 77 E N -0.217 119.955 120.200 -0.046 0.000 2.465 77 E HA 0.267 4.617 4.350 -0.000 0.000 0.195 77 E C 0.958 177.529 176.600 -0.048 0.000 1.028 77 E CA -0.816 55.548 56.400 -0.059 0.000 0.899 77 E CB -0.373 29.293 29.700 -0.057 0.000 1.032 77 E HN 0.780 nan 8.360 nan 0.000 0.468 78 G N 1.727 110.508 108.800 -0.032 0.000 2.224 78 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 78 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 78 G C 0.263 175.146 174.900 -0.028 0.000 1.240 78 G CA -0.150 44.938 45.100 -0.019 0.000 0.896 78 G HN 0.248 nan 8.290 nan 0.000 0.496 79 E N 0.900 121.089 120.200 -0.020 0.000 2.152 79 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 79 E C 2.724 179.319 176.600 -0.008 0.000 0.983 79 E CA 1.245 57.632 56.400 -0.021 0.000 0.818 79 E CB 0.089 29.780 29.700 -0.015 0.000 0.758 79 E HN 0.656 nan 8.360 nan 0.000 0.467 80 S N 0.170 115.874 115.700 0.008 0.000 2.500 80 S HA -0.091 4.379 4.470 -0.000 0.000 0.239 80 S C 1.673 176.295 174.600 0.037 0.000 0.989 80 S CA 0.657 58.872 58.200 0.025 0.000 0.951 80 S CB -0.225 62.996 63.200 0.035 0.000 0.759 80 S HN 0.227 nan 8.310 nan 0.000 0.523 81 L N 0.681 121.919 121.223 0.026 0.000 2.554 81 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 81 L C 1.350 178.226 176.870 0.010 0.000 1.104 81 L CA -0.173 54.700 54.840 0.054 0.000 0.866 81 L CB -0.265 41.826 42.059 0.053 0.000 1.047 81 L HN 0.395 nan 8.230 nan 0.000 0.468 82 R N -0.419 120.058 120.500 -0.037 0.000 2.828 82 R HA 0.543 4.883 4.340 -0.000 0.000 0.264 82 R C -1.254 175.044 176.300 -0.003 0.000 1.022 82 R CA -0.689 55.375 56.100 -0.061 0.000 1.021 82 R CB 2.051 32.273 30.300 -0.130 0.000 1.163 82 R HN -0.194 nan 8.270 nan 0.000 0.494 83 D N 1.296 121.710 120.400 0.023 0.000 2.548 83 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 83 D C -0.698 175.646 176.300 0.074 0.000 1.345 83 D CA -0.175 53.851 54.000 0.043 0.000 0.945 83 D CB 1.783 42.615 40.800 0.054 0.000 1.499 83 D HN 0.764 nan 8.370 nan 0.000 0.579 84 E N 1.085 121.318 120.200 0.055 0.000 2.734 84 E HA 0.235 4.585 4.350 -0.000 0.000 0.211 84 E C 0.371 176.975 176.600 0.008 0.000 0.991 84 E CA -0.390 56.020 56.400 0.015 0.000 1.065 84 E CB 0.549 30.256 29.700 0.011 0.000 1.047 84 E HN 0.259 nan 8.360 nan 0.000 0.470 85 A N 0.793 123.635 122.820 0.037 0.000 2.275 85 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 85 A C 1.654 179.121 177.584 -0.195 0.000 1.201 85 A CA 0.465 52.497 52.037 -0.008 0.000 0.843 85 A CB -0.342 18.748 19.000 0.150 0.000 0.873 85 A HN 0.556 nan 8.150 nan 0.000 0.492 86 G N -2.141 106.564 108.800 -0.159 0.000 2.141 86 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 86 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 86 G C -0.045 174.641 174.900 -0.356 0.000 0.982 86 G CA 0.223 45.173 45.100 -0.249 0.000 0.662 86 G HN 0.379 nan 8.290 nan 0.000 0.527 87 Y N -0.441 119.813 120.300 -0.076 0.000 2.298 87 Y HA 0.643 5.193 4.550 -0.000 0.000 0.329 87 Y C 1.249 177.104 175.900 -0.075 0.000 1.293 87 Y CA -1.029 57.032 58.100 -0.066 0.000 1.388 87 Y CB 0.227 38.702 38.460 0.025 0.000 1.309 87 Y HN 0.071 nan 8.280 nan 0.000 0.544 88 F N 2.400 122.465 119.950 0.191 0.000 2.553 88 F HA 0.134 4.661 4.527 -0.000 0.000 0.356 88 F C -1.694 174.140 175.800 0.057 0.000 1.142 88 F CA -1.739 56.311 58.000 0.084 0.000 1.322 88 F CB -0.428 38.607 39.000 0.058 0.000 1.126 88 F HN 0.269 nan 8.300 nan 0.000 0.599 89 P HA -0.032 nan 4.420 nan 0.000 0.266 89 P C -0.026 177.285 177.300 0.019 0.000 1.193 89 P CA 0.176 63.321 63.100 0.076 0.000 0.770 89 P CB 0.477 32.190 31.700 0.021 0.000 0.836 90 E N 0.213 120.401 120.200 -0.020 0.000 2.208 90 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 90 E C 0.454 176.967 176.600 -0.144 0.000 0.988 90 E CA 0.468 56.819 56.400 -0.082 0.000 0.828 90 E CB -0.240 29.414 29.700 -0.076 0.000 0.763 90 E HN 0.418 nan 8.360 nan 0.000 0.478 91 S N -0.744 114.873 115.700 -0.138 0.000 2.600 91 S HA 0.398 4.868 4.470 -0.000 0.000 0.300 91 S C 0.577 175.007 174.600 -0.284 0.000 1.087 91 S CA -0.935 57.148 58.200 -0.194 0.000 0.965 91 S CB 1.328 64.445 63.200 -0.137 0.000 1.089 91 S HN 0.109 nan 8.310 nan 0.000 0.496 92 L N 0.881 121.844 121.223 -0.433 0.000 2.201 92 L HA -0.000 4.340 4.340 -0.000 0.000 0.212 92 L C 2.846 179.338 176.870 -0.630 0.000 1.105 92 L CA 1.223 55.558 54.840 -0.842 0.000 0.775 92 L CB -0.382 40.931 42.059 -1.242 0.000 0.913 92 L HN 0.863 nan 8.230 nan 0.000 0.440 93 E N 0.313 120.369 120.200 -0.240 0.000 2.028 93 E HA -0.239 4.110 4.350 -0.000 0.000 0.191 93 E C 2.270 178.883 176.600 0.022 0.000 0.988 93 E CA 1.201 57.608 56.400 0.011 0.000 0.799 93 E CB 0.007 29.719 29.700 0.020 0.000 0.755 93 E HN 0.462 nan 8.360 nan 0.000 0.447 94 A N 1.417 124.212 122.820 -0.042 0.000 1.873 94 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 94 A C 2.192 179.773 177.584 -0.006 0.000 1.193 94 A CA 1.672 53.701 52.037 -0.014 0.000 0.629 94 A CB -0.899 18.084 19.000 -0.028 0.000 0.826 94 A HN 0.350 nan 8.150 nan 0.000 0.447 95 L N -1.268 119.900 121.223 -0.092 0.000 1.990 95 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 95 L C 2.332 179.240 176.870 0.064 0.000 1.072 95 L CA 2.148 56.940 54.840 -0.080 0.000 0.755 95 L CB -0.657 41.242 42.059 -0.266 0.000 0.889 95 L HN 0.599 nan 8.230 nan 0.000 0.432 96 W N 0.254 121.583 121.300 0.048 0.000 2.402 96 W HA -0.083 4.577 4.660 -0.000 0.000 0.286 96 W C 2.901 179.461 176.519 0.069 0.000 1.221 96 W CA 1.354 58.741 57.345 0.070 0.000 1.257 96 W CB -0.776 28.773 29.460 0.148 0.000 1.120 96 W HN 0.341 nan 8.180 nan 0.000 0.551 97 R N 1.842 122.500 120.500 0.264 0.000 2.092 97 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 97 R C 2.065 178.438 176.300 0.121 0.000 1.119 97 R CA 2.337 58.537 56.100 0.167 0.000 0.970 97 R CB -0.237 30.135 30.300 0.119 0.000 0.864 97 R HN 0.218 nan 8.270 nan 0.000 0.440 98 K N -1.067 119.398 120.400 0.108 0.000 2.387 98 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 98 K C 0.138 176.783 176.600 0.076 0.000 1.127 98 K CA 0.296 56.629 56.287 0.077 0.000 0.950 98 K CB 0.264 32.798 32.500 0.057 0.000 1.017 98 K HN 0.086 nan 8.250 nan 0.000 0.519 99 A N 2.593 125.468 122.820 0.092 0.000 2.520 99 A HA 0.171 4.491 4.320 -0.000 0.000 0.245 99 A C -0.514 177.115 177.584 0.075 0.000 1.072 99 A CA -0.263 51.825 52.037 0.085 0.000 0.761 99 A CB -0.009 19.052 19.000 0.101 0.000 1.004 99 A HN 0.376 nan 8.150 nan 0.000 0.499 100 R N 2.265 122.799 120.500 0.057 0.000 2.410 100 R HA 0.404 4.744 4.340 -0.000 0.000 0.288 100 R C 1.340 177.666 176.300 0.045 0.000 1.051 100 R CA 0.137 56.264 56.100 0.045 0.000 1.021 100 R CB 1.043 31.364 30.300 0.034 0.000 1.032 100 R HN 0.813 nan 8.270 nan 0.000 0.481 101 A N 2.924 125.765 122.820 0.036 0.000 1.908 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 101 A C 1.593 179.198 177.584 0.035 0.000 1.181 101 A CA 1.613 53.670 52.037 0.033 0.000 0.627 101 A CB -0.279 18.732 19.000 0.019 0.000 0.818 101 A HN 0.798 nan 8.150 nan 0.000 0.445 102 E N 0.569 120.787 120.200 0.030 0.000 2.110 102 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 102 E C 1.789 178.409 176.600 0.033 0.000 0.988 102 E CA 1.442 57.859 56.400 0.029 0.000 0.804 102 E CB -0.427 29.286 29.700 0.022 0.000 0.745 102 E HN 0.769 nan 8.360 nan 0.000 0.458 103 E N 0.544 120.764 120.200 0.034 0.000 2.077 103 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 103 E C 2.135 178.767 176.600 0.052 0.000 0.989 103 E CA 1.302 57.724 56.400 0.037 0.000 0.800 103 E CB -0.091 29.629 29.700 0.034 0.000 0.746 103 E HN 0.086 nan 8.360 nan 0.000 0.452 104 V N 1.522 121.472 119.914 0.060 0.000 2.255 104 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 104 V C 2.408 178.540 176.094 0.063 0.000 1.051 104 V CA 2.244 64.587 62.300 0.072 0.000 1.018 104 V CB -0.562 31.302 31.823 0.068 0.000 0.641 104 V HN 0.309 nan 8.190 nan 0.000 0.445 105 E N 0.049 120.282 120.200 0.054 0.000 2.058 105 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 105 E C 2.475 179.106 176.600 0.052 0.000 0.997 105 E CA 1.442 57.875 56.400 0.054 0.000 0.801 105 E CB -0.081 29.649 29.700 0.050 0.000 0.746 105 E HN 0.496 nan 8.360 nan 0.000 0.450 106 R N 0.233 120.761 120.500 0.046 0.000 2.097 106 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 106 R C 2.473 178.798 176.300 0.041 0.000 1.135 106 R CA 1.746 57.870 56.100 0.040 0.000 0.934 106 R CB -0.438 29.880 30.300 0.030 0.000 0.846 106 R HN 0.156 nan 8.270 nan 0.000 0.431 107 E N 1.001 121.233 120.200 0.053 0.000 2.130 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 107 E C 1.849 178.482 176.600 0.056 0.000 0.998 107 E CA 1.327 57.771 56.400 0.074 0.000 0.806 107 E CB -0.164 29.612 29.700 0.128 0.000 0.738 107 E HN 0.301 nan 8.360 nan 0.000 0.459 108 L N -0.271 120.975 121.223 0.039 0.000 2.095 108 L HA -0.045 4.295 4.340 -0.000 0.000 0.204 108 L C 2.463 179.302 176.870 -0.052 0.000 1.080 108 L CA 1.064 55.905 54.840 0.001 0.000 0.759 108 L CB -0.396 41.672 42.059 0.015 0.000 0.914 108 L HN 0.049 nan 8.230 nan 0.000 0.439 109 K N 0.556 120.947 120.400 -0.015 0.000 2.089 109 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 109 K C 2.216 178.788 176.600 -0.047 0.000 1.048 109 K CA 1.711 57.989 56.287 -0.014 0.000 0.926 109 K CB -0.342 32.211 32.500 0.088 0.000 0.714 109 K HN 0.310 nan 8.250 nan 0.000 0.448 110 A N 1.285 124.095 122.820 -0.016 0.000 1.858 110 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 110 A C 2.106 179.661 177.584 -0.048 0.000 1.190 110 A CA 1.550 53.576 52.037 -0.018 0.000 0.617 110 A CB -0.593 18.410 19.000 0.006 0.000 0.827 110 A HN 0.317 nan 8.150 nan 0.000 0.443 111 Q N -0.663 119.113 119.800 -0.041 0.000 2.096 111 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 111 Q C 2.047 177.973 176.000 -0.123 0.000 0.982 111 Q CA 1.778 57.551 55.803 -0.049 0.000 0.850 111 Q CB -0.343 28.382 28.738 -0.020 0.000 0.901 111 Q HN 0.765 nan 8.270 nan 0.000 0.422 112 I N 0.273 120.715 120.570 -0.213 0.000 2.202 112 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 112 I C 2.332 178.263 176.117 -0.310 0.000 1.091 112 I CA 1.280 62.369 61.300 -0.351 0.000 1.368 112 I CB -0.197 37.386 38.000 -0.694 0.000 1.058 112 I HN 0.244 nan 8.210 nan 0.000 0.410 113 Q N 0.499 120.161 119.800 -0.230 0.000 2.079 113 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 113 Q C 2.469 178.391 176.000 -0.130 0.000 0.974 113 Q CA 1.560 57.286 55.803 -0.128 0.000 0.840 113 Q CB -0.291 28.426 28.738 -0.035 0.000 0.898 113 Q HN 0.571 nan 8.270 nan 0.000 0.430 114 A N 1.135 123.884 122.820 -0.118 0.000 1.978 114 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 114 A C 2.261 179.732 177.584 -0.189 0.000 1.170 114 A CA 1.633 53.602 52.037 -0.113 0.000 0.636 114 A CB -0.684 18.273 19.000 -0.072 0.000 0.810 114 A HN 0.403 nan 8.150 nan 0.000 0.448 115 A N -0.265 122.400 122.820 -0.258 0.000 1.898 115 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 115 A C 2.400 179.545 177.584 -0.732 0.000 1.181 115 A CA 1.685 53.433 52.037 -0.482 0.000 0.620 115 A CB -0.878 17.887 19.000 -0.391 0.000 0.819 115 A HN 1.084 nan 8.150 nan 0.000 0.442 116 A N -0.958 121.592 122.820 -0.451 0.000 2.172 116 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 116 A C 1.764 179.188 177.584 -0.266 0.000 1.154 116 A CA 1.709 53.536 52.037 -0.350 0.000 0.701 116 A CB -0.251 18.635 19.000 -0.190 0.000 0.789 116 A HN 0.316 nan 8.150 nan 0.000 0.465 117 K N -0.777 119.478 120.400 -0.241 0.000 2.444 117 K HA 0.369 4.689 4.320 -0.000 0.000 0.193 117 K C 0.917 177.424 176.600 -0.154 0.000 1.024 117 K CA 0.380 56.575 56.287 -0.154 0.000 1.077 117 K CB 0.055 32.492 32.500 -0.104 0.000 0.833 117 K HN 0.520 nan 8.250 nan 0.000 0.517 118 L N -1.382 119.678 121.223 -0.273 0.000 2.854 118 L HA 0.349 4.689 4.340 -0.000 0.000 0.249 118 L C -0.420 176.453 176.870 0.006 0.000 1.091 118 L CA -0.277 54.479 54.840 -0.139 0.000 0.935 118 L CB 0.474 42.469 42.059 -0.106 0.000 1.367 118 L HN 0.015 nan 8.230 nan 0.000 0.524 119 F N -3.724 116.223 119.950 -0.006 0.000 2.858 119 F HA 0.441 4.968 4.527 -0.000 0.000 0.319 119 F C -0.678 175.123 175.800 0.002 0.000 1.166 119 F CA -1.181 56.822 58.000 0.004 0.000 0.899 119 F CB 0.714 39.715 39.000 0.002 0.000 1.332 119 F HN -0.438 nan 8.300 nan 0.000 0.461 120 S N 2.621 118.496 115.700 0.292 0.000 2.409 120 S HA 0.488 4.958 4.470 -0.000 0.000 0.308 120 S C -2.612 172.180 174.600 0.320 0.000 1.080 120 S CA -0.946 57.363 58.200 0.182 0.000 1.081 120 S CB 0.096 63.382 63.200 0.144 0.000 1.009 120 S HN 0.293 nan 8.310 nan 0.000 0.502 121 P HA 0.193 nan 4.420 nan 0.000 0.271 121 P C 0.772 178.160 177.300 0.147 0.000 1.216 121 P CA -0.306 62.948 63.100 0.257 0.000 0.776 121 P CB 0.676 32.397 31.700 0.034 0.000 0.881 122 T N -2.446 112.200 114.554 0.154 0.000 2.959 122 T HA 0.149 4.499 4.350 -0.000 0.000 0.254 122 T C 0.473 175.307 174.700 0.224 0.000 1.003 122 T CA 0.135 62.386 62.100 0.252 0.000 0.950 122 T CB -0.310 68.818 68.868 0.432 0.000 1.090 122 T HN 0.668 nan 8.240 nan 0.000 0.503 123 H N -0.920 118.135 119.070 -0.025 0.000 2.887 123 H HA 0.727 5.283 4.556 -0.000 0.000 0.290 123 H C -2.471 172.727 175.328 -0.216 0.000 1.429 123 H CA -1.164 54.727 56.048 -0.262 0.000 1.137 123 H CB 1.029 30.391 29.762 -0.667 0.000 1.824 123 H HN 0.144 nan 8.280 nan 0.000 0.520 124 L N 2.048 123.124 121.223 -0.246 0.000 2.526 124 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 124 L C -1.674 175.178 176.870 -0.031 0.000 0.943 124 L CA -0.001 54.726 54.840 -0.189 0.000 0.859 124 L CB 1.806 43.676 42.059 -0.316 0.000 1.313 124 L HN 1.088 nan 8.230 nan 0.000 0.406 125 D N 3.282 123.775 120.400 0.155 0.000 2.812 125 D HA 0.862 5.502 4.640 -0.000 0.000 0.318 125 D C -1.407 175.000 176.300 0.178 0.000 1.234 125 D CA -0.458 53.697 54.000 0.257 0.000 0.989 125 D CB 1.732 42.673 40.800 0.235 0.000 1.442 125 D HN 0.654 nan 8.370 nan 0.000 0.537 126 A N -0.324 122.513 122.820 0.027 0.000 2.375 126 A HA 0.528 4.848 4.320 -0.000 0.000 0.295 126 A C -1.381 176.066 177.584 -0.229 0.000 1.066 126 A CA -0.749 51.191 52.037 -0.162 0.000 0.722 126 A CB 0.645 19.505 19.000 -0.234 0.000 1.206 126 A HN 0.696 nan 8.150 nan 0.000 0.435 127 H N 1.806 120.505 119.070 -0.619 0.000 2.964 127 H HA 0.190 4.746 4.556 -0.000 0.000 0.328 127 H C 0.802 176.018 175.328 -0.187 0.000 1.030 127 H CA 2.125 57.918 56.048 -0.425 0.000 1.445 127 H CB 0.201 29.704 29.762 -0.430 0.000 1.449 127 H HN 0.798 nan 8.280 nan 0.000 0.581 128 Q N 2.661 122.177 119.800 -0.473 0.000 2.468 128 Q HA -0.211 4.129 4.340 -0.000 0.000 0.256 128 Q C 0.839 176.736 176.000 -0.173 0.000 0.984 128 Q CA 0.747 56.326 55.803 -0.374 0.000 1.110 128 Q CB -1.754 26.670 28.738 -0.524 0.000 1.527 128 Q HN 1.211 nan 8.270 nan 0.000 0.535 129 G N -0.264 108.467 108.800 -0.115 0.000 2.441 129 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.298 129 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.298 129 G C 0.886 175.795 174.900 0.016 0.000 0.949 129 G CA 0.833 45.883 45.100 -0.083 0.000 1.072 129 G HN 0.857 nan 8.290 nan 0.000 0.512 130 A N -0.464 122.315 122.820 -0.067 0.000 2.019 130 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 130 A C 2.579 180.266 177.584 0.172 0.000 1.164 130 A CA 2.313 54.345 52.037 -0.009 0.000 0.644 130 A CB -0.274 18.623 19.000 -0.171 0.000 0.805 130 A HN 1.803 nan 8.150 nan 0.000 0.449 131 V N -2.617 117.274 119.914 -0.038 0.000 3.541 131 V HA -0.012 4.108 4.120 -0.000 0.000 0.272 131 V C 1.582 177.602 176.094 -0.124 0.000 1.215 131 V CA 0.884 63.120 62.300 -0.106 0.000 1.176 131 V CB -0.902 30.717 31.823 -0.340 0.000 0.854 131 V HN 0.230 nan 8.190 nan 0.000 0.496 132 L N 0.399 121.623 121.223 0.002 0.000 2.275 132 L HA 0.152 4.492 4.340 -0.000 0.000 0.215 132 L C 1.749 178.266 176.870 -0.589 0.000 1.119 132 L CA 0.916 55.666 54.840 -0.149 0.000 0.790 132 L CB -1.242 40.842 42.059 0.041 0.000 0.919 132 L HN 0.473 nan 8.230 nan 0.000 0.443 133 R N 0.311 120.321 120.500 -0.816 0.000 2.484 133 R HA -0.014 4.326 4.340 -0.000 0.000 0.293 133 R C -1.395 174.473 176.300 -0.720 0.000 1.023 133 R CA -1.036 54.258 56.100 -1.342 0.000 1.037 133 R CB 0.774 30.500 30.300 -0.957 0.000 0.951 133 R HN -0.010 nan 8.270 nan 0.000 0.418 134 P HA -0.250 nan 4.420 nan 0.000 0.211 134 P C 0.496 177.675 177.300 -0.201 0.000 1.181 134 P CA 1.264 64.157 63.100 -0.345 0.000 0.929 134 P CB 0.065 31.603 31.700 -0.271 0.000 0.789 135 D N -1.041 119.255 120.400 -0.174 0.000 2.632 135 D HA -0.260 4.380 4.640 -0.000 0.000 0.588 135 D C 1.599 177.859 176.300 -0.066 0.000 0.941 135 D CA 2.180 56.113 54.000 -0.111 0.000 1.653 135 D CB -1.178 39.532 40.800 -0.150 0.000 0.356 135 D HN 0.057 nan 8.370 nan 0.000 0.482 136 L N -0.557 120.616 121.223 -0.083 0.000 2.095 136 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 136 L C 2.762 179.631 176.870 -0.002 0.000 1.080 136 L CA 1.017 55.844 54.840 -0.022 0.000 0.759 136 L CB -0.632 41.423 42.059 -0.005 0.000 0.914 136 L HN 0.182 nan 8.230 nan 0.000 0.439 137 A N 0.044 122.824 122.820 -0.066 0.000 1.948 137 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 137 A C 2.357 179.992 177.584 0.084 0.000 1.177 137 A CA 2.039 54.064 52.037 -0.020 0.000 0.636 137 A CB -0.538 18.407 19.000 -0.091 0.000 0.815 137 A HN 0.450 nan 8.150 nan 0.000 0.449 138 E N 0.230 120.452 120.200 0.036 0.000 2.051 138 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 138 E C 2.103 178.752 176.600 0.081 0.000 0.991 138 E CA 1.620 58.053 56.400 0.056 0.000 0.799 138 E CB -0.374 29.340 29.700 0.022 0.000 0.748 138 E HN 0.329 nan 8.360 nan 0.000 0.449 139 V N 1.116 121.074 119.914 0.073 0.000 2.252 139 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 139 V C 2.402 178.569 176.094 0.122 0.000 1.056 139 V CA 2.251 64.602 62.300 0.085 0.000 1.022 139 V CB -0.958 30.909 31.823 0.073 0.000 0.641 139 V HN 0.373 nan 8.190 nan 0.000 0.445 140 Y N 0.445 120.739 120.300 -0.010 0.000 2.081 140 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 140 Y C 2.227 178.112 175.900 -0.024 0.000 1.163 140 Y CA 1.951 60.032 58.100 -0.031 0.000 1.135 140 Y CB -0.313 38.114 38.460 -0.055 0.000 0.970 140 Y HN 0.148 nan 8.280 nan 0.000 0.498 141 L N -0.221 121.038 121.223 0.060 0.000 2.093 141 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 141 L C 2.748 179.662 176.870 0.073 0.000 1.085 141 L CA 1.583 56.418 54.840 -0.008 0.000 0.755 141 L CB -0.566 41.594 42.059 0.169 0.000 0.904 141 L HN 0.175 nan 8.230 nan 0.000 0.435 142 R N 0.710 121.263 120.500 0.087 0.000 2.073 142 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 142 R C 2.361 178.710 176.300 0.082 0.000 1.134 142 R CA 1.366 57.521 56.100 0.092 0.000 0.952 142 R CB -0.236 30.107 30.300 0.071 0.000 0.850 142 R HN 0.264 nan 8.270 nan 0.000 0.433 143 L N 0.329 121.590 121.223 0.064 0.000 2.013 143 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 143 L C 2.727 179.659 176.870 0.103 0.000 1.073 143 L CA 1.505 56.416 54.840 0.118 0.000 0.753 143 L CB -0.662 41.435 42.059 0.064 0.000 0.890 143 L HN 0.387 nan 8.230 nan 0.000 0.432 144 A N -0.112 122.666 122.820 -0.071 0.000 1.940 144 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 144 A C 2.159 179.793 177.584 0.083 0.000 1.176 144 A CA 2.046 54.008 52.037 -0.125 0.000 0.631 144 A CB -0.449 18.292 19.000 -0.431 0.000 0.814 144 A HN 0.480 nan 8.150 nan 0.000 0.446 145 E N 0.191 120.535 120.200 0.240 0.000 2.015 145 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 145 E C 2.054 178.706 176.600 0.086 0.000 0.991 145 E CA 1.663 58.263 56.400 0.333 0.000 0.802 145 E CB -0.579 29.306 29.700 0.309 0.000 0.759 145 E HN 0.410 nan 8.360 nan 0.000 0.447 146 A N -0.322 122.513 122.820 0.026 0.000 1.927 146 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 146 A C 1.822 179.223 177.584 -0.304 0.000 1.185 146 A CA 1.905 53.858 52.037 -0.140 0.000 0.639 146 A CB -1.003 17.890 19.000 -0.178 0.000 0.820 146 A HN 0.540 nan 8.150 nan 0.000 0.451 147 Y N -1.468 118.746 120.300 -0.143 0.000 2.468 147 Y HA 0.272 4.822 4.550 -0.000 0.000 0.268 147 Y C 0.577 176.283 175.900 -0.322 0.000 1.177 147 Y CA 0.089 58.076 58.100 -0.189 0.000 1.265 147 Y CB 0.101 38.463 38.460 -0.164 0.000 1.103 147 Y HN 0.306 nan 8.280 nan 0.000 0.522 148 R N 0.578 120.823 120.500 -0.424 0.000 3.264 148 R HA -0.189 4.151 4.340 -0.000 0.000 0.251 148 R C -1.296 174.443 176.300 -0.935 0.000 0.971 148 R CA 0.356 55.736 56.100 -1.200 0.000 0.658 148 R CB -2.378 27.453 30.300 -0.782 0.000 1.095 148 R HN 0.300 nan 8.270 nan 0.000 0.443 149 L N 0.021 120.932 121.223 -0.520 0.000 2.365 149 L HA 0.502 4.841 4.340 -0.000 0.000 0.273 149 L C 0.366 177.218 176.870 -0.031 0.000 1.000 149 L CA -1.147 53.581 54.840 -0.187 0.000 0.819 149 L CB 2.047 44.009 42.059 -0.162 0.000 1.284 149 L HN -0.022 nan 8.230 nan 0.000 0.418 150 V N 5.255 125.222 119.914 0.089 0.000 2.488 150 V HA 0.432 4.552 4.120 -0.000 0.000 0.277 150 V C -2.159 173.657 176.094 -0.463 0.000 1.046 150 V CA -1.209 61.073 62.300 -0.030 0.000 0.986 150 V CB 1.094 33.018 31.823 0.169 0.000 0.989 150 V HN 0.550 nan 8.190 nan 0.000 0.475 151 P HA 0.258 nan 4.420 nan 0.000 0.284 151 P C -0.838 176.155 177.300 -0.511 0.000 1.258 151 P CA -0.814 61.884 63.100 -0.671 0.000 0.824 151 P CB 1.428 32.563 31.700 -0.942 0.000 1.038 152 L N 3.514 124.562 121.223 -0.292 0.000 2.385 152 L HA 0.234 4.574 4.340 -0.000 0.000 0.281 152 L C -0.925 175.913 176.870 -0.053 0.000 1.106 152 L CA 0.041 54.748 54.840 -0.221 0.000 0.856 152 L CB -0.309 41.632 42.059 -0.197 0.000 1.186 152 L HN 0.039 nan 8.230 nan 0.000 0.453 153 V N 7.860 127.755 119.914 -0.032 0.000 2.376 153 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 153 V C -2.123 173.982 176.094 0.018 0.000 1.015 153 V CA -1.321 60.986 62.300 0.012 0.000 0.834 153 V CB 1.381 33.242 31.823 0.062 0.000 1.001 153 V HN 0.697 nan 8.190 nan 0.000 0.428 154 P HA 0.253 nan 4.420 nan 0.000 0.277 154 P C 0.582 177.909 177.300 0.045 0.000 1.240 154 P CA -0.205 62.900 63.100 0.007 0.000 0.798 154 P CB 1.751 33.366 31.700 -0.141 0.000 0.979 155 E N 0.482 120.732 120.200 0.083 0.000 2.110 155 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 155 E C 0.419 177.058 176.600 0.065 0.000 0.988 155 E CA 0.907 57.352 56.400 0.074 0.000 0.804 155 E CB 0.208 29.953 29.700 0.076 0.000 0.745 155 E HN 0.452 nan 8.360 nan 0.000 0.458 156 S N -1.034 114.705 115.700 0.064 0.000 2.569 156 S HA 0.310 4.780 4.470 -0.000 0.000 0.280 156 S C 0.090 174.704 174.600 0.024 0.000 1.111 156 S CA -0.965 57.265 58.200 0.050 0.000 0.887 156 S CB 1.223 64.461 63.200 0.064 0.000 1.095 156 S HN 0.238 nan 8.310 nan 0.000 0.476 157 L N 0.594 121.823 121.223 0.009 0.000 2.818 157 L HA 0.536 4.876 4.340 -0.000 0.000 0.243 157 L C 0.485 177.359 176.870 0.006 0.000 1.185 157 L CA -0.396 54.433 54.840 -0.018 0.000 0.988 157 L CB -1.101 40.937 42.059 -0.034 0.000 1.292 157 L HN 0.681 nan 8.230 nan 0.000 0.519 158 E N 1.666 121.884 120.200 0.031 0.000 2.414 158 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 158 E C 1.333 177.971 176.600 0.062 0.000 1.000 158 E CA 1.265 57.691 56.400 0.043 0.000 0.914 158 E CB 0.446 30.177 29.700 0.051 0.000 0.948 158 E HN 0.478 nan 8.360 nan 0.000 0.444 159 G N 3.655 112.491 108.800 0.060 0.000 2.162 159 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 159 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 159 G C 0.544 175.498 174.900 0.089 0.000 0.976 159 G CA 0.498 45.648 45.100 0.084 0.000 0.655 159 G HN 0.504 nan 8.290 nan 0.000 0.533 160 L N 0.226 121.479 121.223 0.051 0.000 2.628 160 L HA 0.404 4.744 4.340 -0.000 0.000 0.229 160 L C 2.005 178.906 176.870 0.050 0.000 1.137 160 L CA 0.240 55.102 54.840 0.037 0.000 0.909 160 L CB -0.187 41.843 42.059 -0.047 0.000 1.137 160 L HN 0.751 nan 8.230 nan 0.000 0.470 161 G N 1.504 110.332 108.800 0.047 0.000 2.356 161 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.296 161 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.296 161 G C 0.310 175.237 174.900 0.046 0.000 1.022 161 G CA 0.158 45.284 45.100 0.044 0.000 0.961 161 G HN 0.161 nan 8.290 nan 0.000 0.510 162 V N 0.914 120.843 119.914 0.024 0.000 2.694 162 V HA 0.167 4.287 4.120 -0.000 0.000 0.306 162 V C -1.041 174.987 176.094 -0.111 0.000 1.054 162 V CA -0.688 61.614 62.300 0.003 0.000 1.161 162 V CB 0.741 32.570 31.823 0.009 0.000 0.916 162 V HN 0.280 nan 8.190 nan 0.000 0.490 163 P HA 0.138 nan 4.420 nan 0.000 0.263 163 P C -2.032 174.992 177.300 -0.459 0.000 1.195 163 P CA -1.082 61.720 63.100 -0.496 0.000 0.762 163 P CB 0.170 31.275 31.700 -0.991 0.000 0.799 164 P HA -0.184 nan 4.420 nan 0.000 0.218 164 P C -1.038 176.169 177.300 -0.155 0.000 1.154 164 P CA 2.259 65.264 63.100 -0.159 0.000 0.872 164 P CB -1.611 30.019 31.700 -0.117 0.000 0.790 165 P HA -0.142 nan 4.420 nan 0.000 0.221 165 P C 1.293 178.616 177.300 0.038 0.000 1.145 165 P CA 1.314 64.342 63.100 -0.119 0.000 0.795 165 P CB -0.625 30.983 31.700 -0.154 0.000 0.775 166 F N -1.178 118.683 119.950 -0.149 0.000 2.293 166 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 166 F C 2.260 177.987 175.800 -0.122 0.000 1.089 166 F CA -0.423 57.473 58.000 -0.173 0.000 1.377 166 F CB -0.536 38.305 39.000 -0.266 0.000 1.051 166 F HN -0.199 nan 8.300 nan 0.000 0.511 167 L N 1.064 122.335 121.223 0.080 0.000 1.991 167 L HA -0.201 4.139 4.340 -0.000 0.000 0.221 167 L C -0.274 176.608 176.870 0.019 0.000 1.079 167 L CA 2.529 57.387 54.840 0.029 0.000 0.778 167 L CB -2.779 39.279 42.059 -0.002 0.000 0.893 167 L HN -0.023 nan 8.230 nan 0.000 0.437 168 P HA -0.188 nan 4.420 nan 0.000 0.216 168 P C 1.366 178.668 177.300 0.003 0.000 1.157 168 P CA 1.605 64.706 63.100 0.001 0.000 0.880 168 P CB 0.050 31.749 31.700 -0.001 0.000 0.791 169 E N -1.139 119.065 120.200 0.006 0.000 2.158 169 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 169 E C 2.089 178.686 176.600 -0.005 0.000 0.982 169 E CA 0.492 56.890 56.400 -0.004 0.000 0.823 169 E CB -0.986 28.700 29.700 -0.024 0.000 0.766 169 E HN 0.181 nan 8.360 nan 0.000 0.468 170 L N 0.646 121.864 121.223 -0.009 0.000 1.961 170 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 170 L C 2.419 179.303 176.870 0.023 0.000 1.072 170 L CA 1.528 56.362 54.840 -0.009 0.000 0.749 170 L CB -0.352 41.698 42.059 -0.015 0.000 0.889 170 L HN 0.083 nan 8.230 nan 0.000 0.432 171 E N -0.335 119.880 120.200 0.025 0.000 2.169 171 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 171 E C 2.307 178.950 176.600 0.072 0.000 1.016 171 E CA 1.268 57.691 56.400 0.039 0.000 0.817 171 E CB -0.027 29.678 29.700 0.009 0.000 0.736 171 E HN 0.122 nan 8.360 nan 0.000 0.462 172 R N 0.058 120.590 120.500 0.052 0.000 2.088 172 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 172 R C 2.385 178.768 176.300 0.139 0.000 1.136 172 R CA 1.929 58.077 56.100 0.080 0.000 0.926 172 R CB -0.752 29.573 30.300 0.043 0.000 0.837 172 R HN 0.317 nan 8.270 nan 0.000 0.429 173 L N -0.558 120.720 121.223 0.092 0.000 2.418 173 L HA 0.133 4.473 4.340 -0.000 0.000 0.218 173 L C 2.394 179.326 176.870 0.104 0.000 1.125 173 L CA 0.976 55.872 54.840 0.092 0.000 0.835 173 L CB -0.771 41.328 42.059 0.067 0.000 0.953 173 L HN 0.056 nan 8.230 nan 0.000 0.454 174 L N -0.855 120.432 121.223 0.106 0.000 1.994 174 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 174 L C 2.781 179.730 176.870 0.131 0.000 1.071 174 L CA 1.555 56.460 54.840 0.109 0.000 0.745 174 L CB -0.401 41.709 42.059 0.086 0.000 0.892 174 L HN 0.357 nan 8.230 nan 0.000 0.431 175 Y N 0.873 121.190 120.300 0.029 0.000 2.165 175 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 175 Y C 2.282 178.195 175.900 0.022 0.000 1.155 175 Y CA 2.123 60.237 58.100 0.023 0.000 1.164 175 Y CB -0.176 38.293 38.460 0.015 0.000 0.978 175 Y HN 0.327 nan 8.280 nan 0.000 0.513 176 E N -0.458 119.738 120.200 -0.007 0.000 2.427 176 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 176 E C 0.502 177.050 176.600 -0.086 0.000 1.028 176 E CA 0.539 56.880 56.400 -0.098 0.000 0.864 176 E CB 0.002 29.725 29.700 0.038 0.000 0.813 176 E HN 0.170 nan 8.360 nan 0.000 0.514 177 T N 1.899 116.438 114.554 -0.025 0.000 2.851 177 T HA 0.081 4.431 4.350 -0.000 0.000 0.298 177 T C -1.630 173.029 174.700 -0.069 0.000 0.977 177 T CA -1.765 60.343 62.100 0.013 0.000 1.126 177 T CB 1.022 69.995 68.868 0.175 0.000 0.916 177 T HN -0.041 nan 8.240 nan 0.000 0.529 178 P HA 0.078 nan 4.420 nan 0.000 0.239 178 P C -0.083 177.065 177.300 -0.252 0.000 1.184 178 P CA 0.258 63.203 63.100 -0.258 0.000 0.760 178 P CB -0.080 31.392 31.700 -0.381 0.000 0.884 179 F N 2.864 122.790 119.950 -0.039 0.000 2.384 179 F HA 0.301 4.828 4.527 -0.000 0.000 0.338 179 F C -1.311 174.490 175.800 0.002 0.000 1.103 179 F CA -2.728 55.259 58.000 -0.022 0.000 1.157 179 F CB 0.385 39.386 39.000 0.001 0.000 1.167 179 F HN -0.179 nan 8.300 nan 0.000 0.529 180 P HA 0.013 nan 4.420 nan 0.000 0.268 180 P C -1.487 175.920 177.300 0.179 0.000 1.205 180 P CA -0.076 63.128 63.100 0.173 0.000 0.771 180 P CB 0.639 32.453 31.700 0.189 0.000 0.858 181 Q N 0.530 120.406 119.800 0.127 0.000 2.306 181 Q HA 0.547 4.887 4.340 -0.000 0.000 0.265 181 Q C -0.156 175.909 176.000 0.108 0.000 1.022 181 Q CA -1.193 54.679 55.803 0.115 0.000 0.853 181 Q CB 2.167 30.958 28.738 0.088 0.000 1.327 181 Q HN 0.351 nan 8.270 nan 0.000 0.449 182 V N -1.418 118.571 119.914 0.126 0.000 2.850 182 V HA 0.575 4.695 4.120 -0.000 0.000 0.315 182 V C -0.432 175.747 176.094 0.143 0.000 1.064 182 V CA -1.236 61.142 62.300 0.130 0.000 0.979 182 V CB 1.613 33.551 31.823 0.191 0.000 1.039 182 V HN 0.678 nan 8.190 nan 0.000 0.452 183 R N 2.095 122.646 120.500 0.085 0.000 2.205 183 R HA 0.392 4.732 4.340 -0.000 0.000 0.342 183 R C -1.009 175.485 176.300 0.324 0.000 1.058 183 R CA -0.188 55.982 56.100 0.117 0.000 0.904 183 R CB 0.721 30.935 30.300 -0.143 0.000 1.089 183 R HN 0.759 nan 8.270 nan 0.000 0.471 184 F N 3.911 123.988 119.950 0.212 0.000 2.399 184 F HA 0.305 4.832 4.527 -0.000 0.000 0.342 184 F C -0.443 175.534 175.800 0.294 0.000 1.106 184 F CA -0.294 57.881 58.000 0.293 0.000 1.196 184 F CB 0.644 39.778 39.000 0.222 0.000 1.163 184 F HN 0.306 nan 8.300 nan 0.000 0.547 185 L N 5.690 126.754 121.223 -0.265 0.000 2.439 185 L HA 0.348 4.688 4.340 -0.000 0.000 0.270 185 L C -1.471 175.212 176.870 -0.311 0.000 0.972 185 L CA -0.711 54.065 54.840 -0.107 0.000 0.836 185 L CB 1.848 43.941 42.059 0.056 0.000 1.255 185 L HN 0.459 nan 8.230 nan 0.000 0.404 186 D N 4.633 124.980 120.400 -0.089 0.000 2.469 186 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 186 D C -1.818 174.408 176.300 -0.123 0.000 1.173 186 D CA -1.285 52.685 54.000 -0.050 0.000 0.882 186 D CB 2.617 43.520 40.800 0.172 0.000 1.129 186 D HN 0.225 nan 8.370 nan 0.000 0.549 187 P HA -0.031 nan 4.420 nan 0.000 0.249 187 P C 0.325 177.452 177.300 -0.289 0.000 1.229 187 P CA -0.141 62.462 63.100 -0.828 0.000 0.788 187 P CB 0.163 31.029 31.700 -1.391 0.000 1.072 188 Y N 1.284 121.489 120.300 -0.159 0.000 2.480 188 Y HA 0.329 4.879 4.550 -0.000 0.000 0.338 188 Y C 1.863 177.724 175.900 -0.064 0.000 1.220 188 Y CA 2.054 60.106 58.100 -0.081 0.000 1.430 188 Y CB 0.299 38.736 38.460 -0.038 0.000 1.311 188 Y HN 0.235 nan 8.280 nan 0.000 0.575 189 G N 3.163 111.792 108.800 -0.285 0.000 2.336 189 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 189 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 189 G C -0.641 174.162 174.900 -0.161 0.000 1.053 189 G CA 0.054 45.064 45.100 -0.151 0.000 0.625 189 G HN 0.508 nan 8.290 nan 0.000 0.511 190 L N 2.893 124.011 121.223 -0.174 0.000 2.350 190 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 190 L C -1.565 175.217 176.870 -0.147 0.000 1.099 190 L CA -2.349 52.408 54.840 -0.139 0.000 0.808 190 L CB 0.065 42.042 42.059 -0.137 0.000 1.149 190 L HN 0.073 nan 8.230 nan 0.000 0.442 191 P HA 0.067 nan 4.420 nan 0.000 0.262 191 P C -2.113 175.141 177.300 -0.076 0.000 1.182 191 P CA -0.956 62.088 63.100 -0.094 0.000 0.761 191 P CB 0.153 31.816 31.700 -0.062 0.000 0.795 192 P HA -0.211 nan 4.420 nan 0.000 0.217 192 P C 1.336 178.633 177.300 -0.004 0.000 1.148 192 P CA 1.664 64.737 63.100 -0.045 0.000 0.834 192 P CB -0.075 31.584 31.700 -0.069 0.000 0.783 193 E N -0.214 119.977 120.200 -0.016 0.000 2.481 193 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 193 E C 1.096 177.706 176.600 0.016 0.000 1.047 193 E CA 0.828 57.228 56.400 0.000 0.000 0.867 193 E CB -0.627 29.066 29.700 -0.012 0.000 0.858 193 E HN 0.368 nan 8.360 nan 0.000 0.513 194 E N 0.283 120.493 120.200 0.018 0.000 2.481 194 E HA 0.094 4.444 4.350 -0.000 0.000 0.198 194 E C 1.557 178.206 176.600 0.081 0.000 1.027 194 E CA -0.250 56.174 56.400 0.040 0.000 0.900 194 E CB 0.310 30.028 29.700 0.031 0.000 0.993 194 E HN -0.058 nan 8.360 nan 0.000 0.482 195 R N 0.811 121.362 120.500 0.085 0.000 2.066 195 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 195 R C 1.984 178.455 176.300 0.286 0.000 1.131 195 R CA 0.921 57.115 56.100 0.156 0.000 0.955 195 R CB -0.669 29.735 30.300 0.173 0.000 0.851 195 R HN 0.180 nan 8.270 nan 0.000 0.432 196 L N -0.019 121.321 121.223 0.194 0.000 2.010 196 L HA -0.138 4.202 4.340 -0.000 0.000 0.219 196 L C 2.072 179.015 176.870 0.123 0.000 1.077 196 L CA 2.623 57.543 54.840 0.134 0.000 0.773 196 L CB -1.394 40.671 42.059 0.011 0.000 0.892 196 L HN 0.363 nan 8.230 nan 0.000 0.436 197 G N -1.921 106.931 108.800 0.087 0.000 2.432 197 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 197 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 197 G C 1.575 176.509 174.900 0.056 0.000 1.135 197 G CA 0.761 45.892 45.100 0.052 0.000 0.767 197 G HN 0.503 nan 8.290 nan 0.000 0.550 198 F N 0.420 120.338 119.950 -0.053 0.000 2.102 198 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 198 F C 2.450 178.126 175.800 -0.206 0.000 1.105 198 F CA 1.428 59.336 58.000 -0.153 0.000 1.239 198 F CB -0.100 38.749 39.000 -0.252 0.000 0.991 198 F HN 0.193 nan 8.300 nan 0.000 0.474 199 Y N 0.204 120.582 120.300 0.130 0.000 2.220 199 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 199 Y C 2.290 178.109 175.900 -0.134 0.000 1.129 199 Y CA 1.440 59.536 58.100 -0.006 0.000 1.161 199 Y CB -0.588 37.892 38.460 0.033 0.000 0.997 199 Y HN 0.022 nan 8.280 nan 0.000 0.522 200 L N -0.316 120.917 121.223 0.016 0.000 2.127 200 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 200 L C 1.387 178.129 176.870 -0.212 0.000 1.089 200 L CA 1.348 56.137 54.840 -0.085 0.000 0.757 200 L CB -0.425 41.586 42.059 -0.080 0.000 0.899 200 L HN 0.152 nan 8.230 nan 0.000 0.434 201 D N -0.280 119.976 120.400 -0.240 0.000 2.348 201 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 201 D C 2.208 178.270 176.300 -0.396 0.000 0.970 201 D CA 0.525 54.328 54.000 -0.329 0.000 0.889 201 D CB -0.029 40.696 40.800 -0.126 0.000 0.912 201 D HN 0.237 nan 8.370 nan 0.000 0.524 202 L N 0.153 121.171 121.223 -0.341 0.000 2.349 202 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 202 L C 2.313 179.106 176.870 -0.127 0.000 1.130 202 L CA 0.643 55.349 54.840 -0.223 0.000 0.791 202 L CB -0.372 41.612 42.059 -0.125 0.000 0.918 202 L HN 0.040 nan 8.230 nan 0.000 0.444 203 A N -0.554 122.091 122.820 -0.292 0.000 2.024 203 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 203 A C 1.873 179.270 177.584 -0.312 0.000 1.164 203 A CA 1.371 53.208 52.037 -0.334 0.000 0.643 203 A CB -0.623 18.135 19.000 -0.404 0.000 0.806 203 A HN 0.483 nan 8.150 nan 0.000 0.451 204 H N -0.766 118.241 119.070 -0.105 0.000 2.547 204 H HA 0.243 4.799 4.556 -0.000 0.000 0.266 204 H C 0.194 175.463 175.328 -0.097 0.000 0.988 204 H CA -0.031 55.960 56.048 -0.096 0.000 1.147 204 H CB -0.492 29.221 29.762 -0.082 0.000 1.365 204 H HN 0.358 nan 8.280 nan 0.000 0.589 205 L N 3.682 124.870 121.223 -0.058 0.000 2.426 205 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 205 L C -1.567 175.296 176.870 -0.012 0.000 1.169 205 L CA -1.703 53.091 54.840 -0.076 0.000 0.836 205 L CB 0.340 42.207 42.059 -0.320 0.000 1.112 205 L HN 0.002 nan 8.230 nan 0.000 0.465 206 P HA 0.227 nan 4.420 nan 0.000 0.274 206 P C -2.578 174.841 177.300 0.199 0.000 1.260 206 P CA -1.395 61.772 63.100 0.111 0.000 0.793 206 P CB -0.379 31.396 31.700 0.125 0.000 1.048 207 P HA 0.229 nan 4.420 nan 0.000 0.271 207 P C 0.305 177.725 177.300 0.199 0.000 1.228 207 P CA 1.043 64.237 63.100 0.158 0.000 0.797 207 P CB -0.198 31.548 31.700 0.076 0.000 0.914 208 G N -0.723 108.157 108.800 0.133 0.000 2.357 208 G HA2 0.182 4.142 3.960 -0.000 0.000 0.643 208 G HA3 0.182 4.142 3.960 -0.000 0.000 0.643 208 G C -2.147 172.686 174.900 -0.111 0.000 1.358 208 G CA -0.876 44.191 45.100 -0.055 0.000 0.986 208 G HN 0.628 nan 8.290 nan 0.000 0.620 209 L N 1.090 122.151 121.223 -0.270 0.000 2.264 209 L HA 0.810 5.150 4.340 -0.000 0.000 0.287 209 L C -0.975 175.742 176.870 -0.256 0.000 1.039 209 L CA -1.344 53.414 54.840 -0.136 0.000 0.829 209 L CB -0.087 41.939 42.059 -0.055 0.000 1.211 209 L HN 0.510 nan 8.230 nan 0.000 0.427 210 Y N 4.229 124.587 120.300 0.096 0.000 2.420 210 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 210 Y C -0.901 175.041 175.900 0.071 0.000 1.094 210 Y CA -0.311 57.839 58.100 0.083 0.000 1.126 210 Y CB 1.526 40.004 38.460 0.029 0.000 1.217 210 Y HN 0.547 nan 8.280 nan 0.000 0.462 211 Y N 4.019 124.392 120.300 0.122 0.000 2.338 211 Y HA 0.588 5.138 4.550 -0.000 0.000 0.328 211 Y C -1.853 174.026 175.900 -0.034 0.000 0.965 211 Y CA -1.185 56.940 58.100 0.041 0.000 1.208 211 Y CB 0.896 39.433 38.460 0.129 0.000 1.132 211 Y HN 0.609 nan 8.280 nan 0.000 0.469 212 L N 7.961 128.930 121.223 -0.423 0.000 2.341 212 L HA 0.729 5.069 4.340 -0.000 0.000 0.278 212 L C -1.685 174.936 176.870 -0.415 0.000 1.005 212 L CA -0.852 53.790 54.840 -0.330 0.000 0.818 212 L CB 1.727 43.709 42.059 -0.127 0.000 1.259 212 L HN 0.484 nan 8.230 nan 0.000 0.418 213 V N 6.066 125.783 119.914 -0.328 0.000 2.483 213 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 213 V C -0.768 175.340 176.094 0.023 0.000 1.035 213 V CA -0.104 62.087 62.300 -0.182 0.000 0.896 213 V CB 1.118 32.880 31.823 -0.103 0.000 0.986 213 V HN 1.050 nan 8.190 nan 0.000 0.447 214 H N 4.004 122.992 119.070 -0.137 0.000 2.855 214 H HA 0.580 5.136 4.556 -0.000 0.000 0.363 214 H C -1.324 173.818 175.328 -0.311 0.000 1.185 214 H CA -0.814 55.187 56.048 -0.078 0.000 1.174 214 H CB 1.879 31.612 29.762 -0.049 0.000 1.857 214 H HN 0.770 nan 8.280 nan 0.000 0.565 215 H N -0.374 118.697 119.070 0.001 0.000 2.549 215 H HA 0.262 4.818 4.556 -0.000 0.000 0.253 215 H C -0.265 175.106 175.328 0.072 0.000 1.170 215 H CA -0.302 55.760 56.048 0.024 0.000 0.943 215 H CB 0.312 30.178 29.762 0.173 0.000 1.849 215 H HN 0.504 nan 8.280 nan 0.000 0.603 216 S N 1.579 117.313 115.700 0.058 0.000 2.573 216 S HA 0.352 4.822 4.470 -0.000 0.000 0.297 216 S C 0.469 175.192 174.600 0.205 0.000 1.280 216 S CA 0.369 58.674 58.200 0.175 0.000 1.061 216 S CB 0.295 63.608 63.200 0.189 0.000 0.812 216 S HN 0.561 nan 8.310 nan 0.000 0.500 217 A N 3.354 126.231 122.820 0.094 0.000 2.486 217 A HA 0.650 4.970 4.320 -0.000 0.000 0.300 217 A C -0.605 176.822 177.584 -0.262 0.000 1.048 217 A CA -0.827 51.179 52.037 -0.052 0.000 0.696 217 A CB 0.849 19.849 19.000 0.000 0.000 1.278 217 A HN 0.709 nan 8.150 nan 0.000 0.405 218 L N 2.092 123.062 121.223 -0.422 0.000 2.439 218 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 218 L C -1.922 174.768 176.870 -0.299 0.000 1.179 218 L CA -1.634 52.855 54.840 -0.586 0.000 0.828 218 L CB 0.709 42.454 42.059 -0.524 0.000 1.106 218 L HN 0.439 nan 8.230 nan 0.000 0.467 219 P HA 0.111 nan 4.420 nan 0.000 0.268 219 P C -0.666 176.548 177.300 -0.144 0.000 1.282 219 P CA 0.109 63.156 63.100 -0.088 0.000 0.880 219 P CB 0.580 32.349 31.700 0.115 0.000 0.971 220 T N 4.223 118.662 114.554 -0.192 0.000 2.916 220 T HA 0.387 4.737 4.350 -0.000 0.000 0.305 220 T C -1.925 172.658 174.700 -0.195 0.000 1.119 220 T CA -1.884 60.113 62.100 -0.170 0.000 1.008 220 T CB 1.707 70.483 68.868 -0.153 0.000 1.129 220 T HN -0.069 nan 8.240 nan 0.000 0.480 221 P HA -0.118 nan 4.420 nan 0.000 0.216 221 P C 1.369 178.593 177.300 -0.126 0.000 1.153 221 P CA 0.877 63.891 63.100 -0.144 0.000 0.858 221 P CB 0.283 31.926 31.700 -0.095 0.000 0.789 222 E N -0.338 119.802 120.200 -0.100 0.000 2.058 222 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 222 E C 2.169 178.705 176.600 -0.107 0.000 0.997 222 E CA 1.733 58.086 56.400 -0.079 0.000 0.801 222 E CB -0.985 28.674 29.700 -0.068 0.000 0.746 222 E HN 0.162 nan 8.360 nan 0.000 0.450 223 G N 1.111 109.825 108.800 -0.143 0.000 2.418 223 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 223 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 223 G C 1.625 176.437 174.900 -0.147 0.000 1.158 223 G CA 0.541 45.555 45.100 -0.143 0.000 0.771 223 G HN 0.198 nan 8.290 nan 0.000 0.545 224 R N 0.689 121.018 120.500 -0.285 0.000 2.316 224 R HA 0.118 4.458 4.340 -0.000 0.000 0.202 224 R C 2.605 178.849 176.300 -0.093 0.000 1.029 224 R CA 0.653 56.478 56.100 -0.458 0.000 1.018 224 R CB -0.238 29.590 30.300 -0.787 0.000 0.888 224 R HN 0.353 nan 8.270 nan 0.000 0.471 225 A N 0.913 123.700 122.820 -0.055 0.000 2.216 225 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 225 A C 0.654 178.262 177.584 0.041 0.000 1.160 225 A CA 0.528 52.574 52.037 0.014 0.000 0.725 225 A CB -0.053 18.944 19.000 -0.005 0.000 0.784 225 A HN 0.038 nan 8.150 nan 0.000 0.472 226 L N -0.334 120.902 121.223 0.023 0.000 2.292 226 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 226 L C -1.498 175.446 176.870 0.124 0.000 1.065 226 L CA -1.895 52.884 54.840 -0.102 0.000 0.806 226 L CB 1.270 43.119 42.059 -0.350 0.000 1.175 226 L HN -0.045 nan 8.230 nan 0.000 0.431 227 P HA -0.158 nan 4.420 nan 0.000 0.216 227 P C 0.212 177.550 177.300 0.062 0.000 1.150 227 P CA 1.187 64.389 63.100 0.170 0.000 0.843 227 P CB 0.120 31.986 31.700 0.277 0.000 0.787 228 D N -1.390 119.090 120.400 0.134 0.000 2.370 228 D HA -0.084 4.556 4.640 -0.000 0.000 0.230 228 D C 1.569 177.899 176.300 0.050 0.000 1.143 228 D CA -0.437 53.604 54.000 0.067 0.000 0.834 228 D CB -1.555 39.401 40.800 0.259 0.000 0.944 228 D HN 0.432 nan 8.370 nan 0.000 0.504 229 W N 0.549 121.862 121.300 0.022 0.000 2.342 229 W HA -0.044 4.616 4.660 -0.000 0.000 0.297 229 W C -1.562 174.988 176.519 0.051 0.000 1.213 229 W CA 0.597 57.954 57.345 0.020 0.000 1.251 229 W CB -2.050 27.409 29.460 -0.002 0.000 1.136 229 W HN 0.068 nan 8.180 nan 0.000 0.526 230 P HA -0.173 nan 4.420 nan 0.000 0.218 230 P C 2.145 179.435 177.300 -0.017 0.000 1.149 230 P CA 3.523 66.423 63.100 -0.334 0.000 0.817 230 P CB -0.357 30.883 31.700 -0.766 0.000 0.785 231 T N -2.114 112.403 114.554 -0.061 0.000 2.942 231 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 231 T C 1.883 176.671 174.700 0.147 0.000 1.062 231 T CA 0.716 62.807 62.100 -0.014 0.000 1.139 231 T CB -0.446 68.305 68.868 -0.195 0.000 0.883 231 T HN -0.038 nan 8.240 nan 0.000 0.468 232 R N 0.860 121.489 120.500 0.214 0.000 2.081 232 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 232 R C 2.676 179.151 176.300 0.292 0.000 1.131 232 R CA 1.925 58.190 56.100 0.275 0.000 0.960 232 R CB -0.195 30.255 30.300 0.251 0.000 0.856 232 R HN 0.619 nan 8.270 nan 0.000 0.436 233 E N 0.248 120.662 120.200 0.356 0.000 2.152 233 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 233 E C 1.948 178.864 176.600 0.526 0.000 0.983 233 E CA 0.889 57.564 56.400 0.459 0.000 0.818 233 E CB -0.005 30.051 29.700 0.592 0.000 0.758 233 E HN 0.357 nan 8.360 nan 0.000 0.467 234 A N 1.631 124.674 122.820 0.372 0.000 1.929 234 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 234 A C 1.716 179.459 177.584 0.266 0.000 1.176 234 A CA 1.337 53.561 52.037 0.312 0.000 0.628 234 A CB -0.198 18.915 19.000 0.189 0.000 0.816 234 A HN 0.053 nan 8.150 nan 0.000 0.444 235 D N -1.394 119.155 120.400 0.249 0.000 2.104 235 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 235 D C 1.679 178.001 176.300 0.037 0.000 0.994 235 D CA 1.704 55.815 54.000 0.184 0.000 0.830 235 D CB -0.437 40.520 40.800 0.262 0.000 0.959 235 D HN 0.639 nan 8.370 nan 0.000 0.452 236 Y N 0.081 120.376 120.300 -0.009 0.000 2.114 236 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 236 Y C 2.223 177.998 175.900 -0.209 0.000 1.143 236 Y CA 1.642 59.647 58.100 -0.159 0.000 1.135 236 Y CB -0.539 37.779 38.460 -0.238 0.000 0.980 236 Y HN -0.120 nan 8.280 nan 0.000 0.499 237 F N 0.196 119.993 119.950 -0.254 0.000 2.171 237 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 237 F C 2.573 178.238 175.800 -0.224 0.000 1.090 237 F CA 1.100 58.913 58.000 -0.311 0.000 1.293 237 F CB -0.842 38.118 39.000 -0.065 0.000 1.013 237 F HN 0.205 nan 8.300 nan 0.000 0.486 238 A N 0.422 123.243 122.820 0.001 0.000 1.855 238 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 238 A C 2.185 179.605 177.584 -0.274 0.000 1.191 238 A CA 1.291 53.276 52.037 -0.087 0.000 0.613 238 A CB -1.131 17.828 19.000 -0.068 0.000 0.829 238 A HN 0.360 nan 8.150 nan 0.000 0.442 239 L N 0.666 121.602 121.223 -0.478 0.000 2.189 239 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 239 L C 2.314 178.985 176.870 -0.332 0.000 1.097 239 L CA 1.545 56.089 54.840 -0.493 0.000 0.764 239 L CB -0.443 41.276 42.059 -0.565 0.000 0.900 239 L HN 0.494 nan 8.230 nan 0.000 0.436 240 S N -3.078 112.411 115.700 -0.352 0.000 2.593 240 S HA -0.056 4.414 4.470 -0.000 0.000 0.217 240 S C 0.550 175.067 174.600 -0.139 0.000 0.966 240 S CA -0.268 57.755 58.200 -0.294 0.000 0.914 240 S CB -0.569 62.351 63.200 -0.466 0.000 0.776 240 S HN 0.457 nan 8.310 nan 0.000 0.523 241 H N 3.467 122.432 119.070 -0.174 0.000 2.690 241 H HA 0.205 4.761 4.556 -0.000 0.000 0.314 241 H C -1.582 173.694 175.328 -0.087 0.000 1.069 241 H CA -1.916 54.072 56.048 -0.099 0.000 1.436 241 H CB 1.039 30.761 29.762 -0.065 0.000 1.462 241 H HN -0.086 nan 8.280 nan 0.000 0.511 242 P HA -0.228 nan 4.420 nan 0.000 0.217 242 P C 1.104 178.485 177.300 0.135 0.000 1.151 242 P CA 1.170 64.298 63.100 0.047 0.000 0.849 242 P CB 0.450 32.131 31.700 -0.031 0.000 0.787 243 E N -0.328 120.063 120.200 0.318 0.000 2.070 243 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 243 E C 2.051 178.665 176.600 0.022 0.000 1.004 243 E CA 0.999 57.469 56.400 0.116 0.000 0.805 243 E CB -1.180 28.527 29.700 0.011 0.000 0.744 243 E HN -0.013 nan 8.360 nan 0.000 0.451 244 V N 0.532 120.448 119.914 0.004 0.000 2.427 244 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 244 V C 2.280 178.355 176.094 -0.031 0.000 1.051 244 V CA 1.669 63.948 62.300 -0.035 0.000 1.048 244 V CB -0.383 31.385 31.823 -0.091 0.000 0.666 244 V HN 0.215 nan 8.190 nan 0.000 0.456 245 R N -0.334 120.151 120.500 -0.024 0.000 2.075 245 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 245 R C 2.533 178.823 176.300 -0.016 0.000 1.126 245 R CA 1.445 57.522 56.100 -0.039 0.000 0.963 245 R CB -0.366 29.904 30.300 -0.051 0.000 0.858 245 R HN 0.425 nan 8.270 nan 0.000 0.435 246 R N 0.645 121.142 120.500 -0.005 0.000 2.080 246 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 246 R C 2.200 178.502 176.300 0.003 0.000 1.137 246 R CA 1.722 57.820 56.100 -0.003 0.000 0.943 246 R CB -0.334 29.965 30.300 -0.002 0.000 0.846 246 R HN 0.029 nan 8.270 nan 0.000 0.431 247 V N 1.360 121.277 119.914 0.006 0.000 2.231 247 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 247 V C 2.377 178.548 176.094 0.127 0.000 1.054 247 V CA 1.656 63.973 62.300 0.028 0.000 1.015 247 V CB -0.540 31.293 31.823 0.017 0.000 0.638 247 V HN 0.303 nan 8.190 nan 0.000 0.444 248 L N 0.401 121.692 121.223 0.114 0.000 2.081 248 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 248 L C 2.566 179.537 176.870 0.168 0.000 1.080 248 L CA 2.293 57.221 54.840 0.146 0.000 0.754 248 L CB -1.663 40.397 42.059 0.001 0.000 0.893 248 L HN 0.371 nan 8.230 nan 0.000 0.433 249 A N -1.204 121.660 122.820 0.074 0.000 2.070 249 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 249 A C 2.155 179.768 177.584 0.049 0.000 1.159 249 A CA 1.232 53.294 52.037 0.041 0.000 0.656 249 A CB -0.473 18.529 19.000 0.004 0.000 0.800 249 A HN 0.518 nan 8.150 nan 0.000 0.453 250 E N -1.570 118.656 120.200 0.043 0.000 2.418 250 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 250 E C -0.675 175.838 176.600 -0.145 0.000 1.026 250 E CA -0.027 56.321 56.400 -0.086 0.000 0.862 250 E CB -0.009 29.568 29.700 -0.205 0.000 0.799 250 E HN 0.663 nan 8.360 nan 0.000 0.518 251 F N -0.232 119.710 119.950 -0.013 0.000 2.397 251 F HA 0.211 4.738 4.527 -0.000 0.000 0.331 251 F C 0.489 176.312 175.800 0.039 0.000 1.090 251 F CA -0.969 57.045 58.000 0.024 0.000 1.065 251 F CB 0.795 39.804 39.000 0.015 0.000 1.184 251 F HN -0.091 nan 8.300 nan 0.000 0.499 252 H N 4.277 123.459 119.070 0.187 0.000 2.899 252 H HA 0.205 4.761 4.556 -0.000 0.000 0.303 252 H C -2.392 173.005 175.328 0.116 0.000 1.042 252 H CA -1.600 54.516 56.048 0.114 0.000 1.479 252 H CB 0.635 30.444 29.762 0.079 0.000 1.493 252 H HN 0.168 nan 8.280 nan 0.000 0.534 253 P HA 0.134 nan 4.420 nan 0.000 0.286 253 P C -1.030 176.273 177.300 0.005 0.000 1.269 253 P CA -0.353 62.714 63.100 -0.055 0.000 0.787 253 P CB 1.489 33.121 31.700 -0.113 0.000 0.920 254 L N 3.233 124.474 121.223 0.029 0.000 2.386 254 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 254 L C 0.326 177.151 176.870 -0.075 0.000 0.993 254 L CA -0.525 54.332 54.840 0.028 0.000 0.819 254 L CB 2.573 44.642 42.059 0.017 0.000 1.294 254 L HN 0.446 nan 8.230 nan 0.000 0.414 255 T N -1.497 113.041 114.554 -0.027 0.000 2.934 255 T HA 0.254 4.604 4.350 -0.000 0.000 0.283 255 T C 0.643 175.344 174.700 0.002 0.000 1.005 255 T CA -0.484 61.605 62.100 -0.018 0.000 1.041 255 T CB 1.087 70.007 68.868 0.087 0.000 1.042 255 T HN 0.668 nan 8.240 nan 0.000 0.505 256 W N 0.104 121.470 121.300 0.110 0.000 2.467 256 W HA 0.123 4.782 4.660 -0.000 0.000 0.275 256 W C 2.921 179.545 176.519 0.175 0.000 1.239 256 W CA -0.068 57.353 57.345 0.128 0.000 1.266 256 W CB -0.081 29.435 29.460 0.093 0.000 1.112 256 W HN 0.732 nan 8.180 nan 0.000 0.576 257 R N 0.985 121.717 120.500 0.387 0.000 2.094 257 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 257 R C 2.262 178.707 176.300 0.242 0.000 1.137 257 R CA 2.185 58.461 56.100 0.292 0.000 0.943 257 R CB -0.657 29.779 30.300 0.228 0.000 0.850 257 R HN 0.131 nan 8.270 nan 0.000 0.433 258 A N -0.003 122.935 122.820 0.197 0.000 1.908 258 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 258 A C 2.271 179.960 177.584 0.176 0.000 1.181 258 A CA 1.780 53.911 52.037 0.158 0.000 0.627 258 A CB -0.528 18.546 19.000 0.124 0.000 0.818 258 A HN 0.256 nan 8.150 nan 0.000 0.445 259 V N -0.126 119.919 119.914 0.218 0.000 2.427 259 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 259 V C 2.593 178.852 176.094 0.275 0.000 1.051 259 V CA 2.137 64.581 62.300 0.240 0.000 1.048 259 V CB -0.852 31.170 31.823 0.333 0.000 0.666 259 V HN 0.669 nan 8.190 nan 0.000 0.456 260 R N 0.263 120.970 120.500 0.345 0.000 2.075 260 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 260 R C 2.282 178.776 176.300 0.324 0.000 1.126 260 R CA 1.767 58.111 56.100 0.406 0.000 0.963 260 R CB -0.171 30.368 30.300 0.398 0.000 0.858 260 R HN 0.595 nan 8.270 nan 0.000 0.435 261 E N -0.051 120.290 120.200 0.235 0.000 2.070 261 E HA -0.209 4.140 4.350 -0.000 0.000 0.197 261 E C 1.794 178.479 176.600 0.143 0.000 1.004 261 E CA 1.620 58.126 56.400 0.177 0.000 0.805 261 E CB -0.146 29.638 29.700 0.140 0.000 0.744 261 E HN 0.490 nan 8.360 nan 0.000 0.451 262 A N 0.163 123.055 122.820 0.121 0.000 2.168 262 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 262 A C 1.868 179.463 177.584 0.018 0.000 1.152 262 A CA 0.755 52.833 52.037 0.069 0.000 0.716 262 A CB -0.133 18.905 19.000 0.063 0.000 0.794 262 A HN 0.145 nan 8.150 nan 0.000 0.465 263 L N -2.828 118.391 121.223 -0.006 0.000 2.575 263 L HA 0.335 4.675 4.340 -0.000 0.000 0.228 263 L C 0.172 176.823 176.870 -0.364 0.000 1.075 263 L CA -0.035 54.658 54.840 -0.246 0.000 0.867 263 L CB 0.069 41.849 42.059 -0.464 0.000 1.097 263 L HN 0.258 nan 8.230 nan 0.000 0.485 264 F N 0.000 119.998 119.950 0.080 0.000 2.286 264 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 264 F CA 0.000 58.039 58.000 0.066 0.000 1.383 264 F CB 0.000 39.052 39.000 0.087 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574