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 2bnq_1_E DATA FIRST_RESID 2 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GYNVSRSTTE DFPLRLLSAA PSQTSVYFcA SSYVGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.842 174.900 -0.097 0.000 0.946 2 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 3 V N 1.400 121.302 119.914 -0.020 0.000 2.407 3 V HA 0.622 4.742 4.120 0.000 0.000 0.278 3 V C 0.293 176.394 176.094 0.012 0.000 1.037 3 V CA 0.091 62.385 62.300 -0.010 0.000 0.900 3 V CB 0.992 32.834 31.823 0.032 0.000 0.983 3 V HN 1.093 nan 8.190 nan 0.000 0.459 4 T N 2.648 117.202 114.554 0.000 0.000 2.791 4 T HA 0.670 5.020 4.350 0.000 0.000 0.288 4 T C -0.662 174.055 174.700 0.028 0.000 0.999 4 T CA -0.803 61.306 62.100 0.016 0.000 0.952 4 T CB 1.310 70.183 68.868 0.010 0.000 0.938 4 T HN 0.783 nan 8.240 nan 0.000 0.444 5 Q N 1.781 121.605 119.800 0.041 0.000 2.365 5 Q HA 0.763 5.103 4.340 0.000 0.000 0.269 5 Q C -0.976 175.055 176.000 0.053 0.000 1.061 5 Q CA -0.958 54.892 55.803 0.079 0.000 0.816 5 Q CB 2.169 30.974 28.738 0.111 0.000 1.325 5 Q HN 0.756 nan 8.270 nan 0.000 0.446 6 T N -0.964 113.627 114.554 0.062 0.000 2.900 6 T HA 0.689 5.040 4.350 0.000 0.000 0.303 6 T C -2.850 171.845 174.700 -0.008 0.000 1.142 6 T CA -1.807 60.296 62.100 0.004 0.000 1.007 6 T CB 1.807 70.677 68.868 0.004 0.000 1.156 6 T HN 0.561 nan 8.240 nan 0.000 0.490 7 P HA 0.361 nan 4.420 nan 0.000 0.278 7 P C 0.207 177.400 177.300 -0.178 0.000 1.266 7 P CA -0.659 62.390 63.100 -0.086 0.000 0.807 7 P CB 1.732 33.392 31.700 -0.067 0.000 1.094 8 K N -0.320 119.918 120.400 -0.271 0.000 2.167 8 K HA 0.069 4.389 4.320 0.000 0.000 0.203 8 K C -0.217 175.818 176.600 -0.941 0.000 1.052 8 K CA 1.024 56.977 56.287 -0.556 0.000 0.956 8 K CB -0.010 32.150 32.500 -0.567 0.000 0.735 8 K HN 0.360 nan 8.250 nan 0.000 0.451 9 F N -0.326 119.355 119.950 -0.449 0.000 2.578 9 F HA 0.377 4.905 4.527 0.000 0.000 0.311 9 F C -0.787 174.858 175.800 -0.259 0.000 1.094 9 F CA -0.930 56.755 58.000 -0.526 0.000 0.923 9 F CB 2.270 40.805 39.000 -0.775 0.000 1.230 9 F HN -0.199 nan 8.300 nan 0.000 0.450 10 Q N 1.551 121.386 119.800 0.058 0.000 2.352 10 Q HA 0.716 5.056 4.340 0.000 0.000 0.270 10 Q C -2.269 173.858 176.000 0.211 0.000 1.006 10 Q CA -0.511 55.358 55.803 0.110 0.000 0.880 10 Q CB 2.472 31.223 28.738 0.022 0.000 1.392 10 Q HN 0.484 nan 8.270 nan 0.000 0.401 11 V N 4.756 124.759 119.914 0.149 0.000 2.555 11 V HA 0.679 4.799 4.120 0.000 0.000 0.302 11 V C -0.566 175.579 176.094 0.085 0.000 1.038 11 V CA -0.545 61.829 62.300 0.124 0.000 0.887 11 V CB 1.555 33.425 31.823 0.077 0.000 0.991 11 V HN 0.774 nan 8.190 nan 0.000 0.434 12 L N 3.437 124.712 121.223 0.086 0.000 2.393 12 L HA 0.617 4.957 4.340 0.000 0.000 0.260 12 L C -0.450 176.463 176.870 0.072 0.000 1.002 12 L CA -0.799 54.079 54.840 0.063 0.000 0.818 12 L CB 2.540 44.623 42.059 0.040 0.000 1.369 12 L HN 0.539 nan 8.230 nan 0.000 0.412 13 K N 0.402 120.838 120.400 0.059 0.000 2.118 13 K HA 0.388 4.708 4.320 0.000 0.000 0.267 13 K C -0.482 176.144 176.600 0.043 0.000 0.991 13 K CA -0.482 55.842 56.287 0.061 0.000 0.916 13 K CB 1.441 33.975 32.500 0.057 0.000 1.041 13 K HN 0.545 nan 8.250 nan 0.000 0.455 14 T N 1.937 116.516 114.554 0.042 0.000 2.905 14 T HA 0.141 4.491 4.350 0.000 0.000 0.299 14 T C 1.012 175.719 174.700 0.012 0.000 1.024 14 T CA 1.402 63.518 62.100 0.026 0.000 1.151 14 T CB 0.377 69.261 68.868 0.027 0.000 0.987 14 T HN 0.904 nan 8.240 nan 0.000 0.535 15 G N 2.773 111.572 108.800 -0.002 0.000 2.234 15 G HA2 -0.209 3.752 3.960 0.000 0.000 0.235 15 G HA3 -0.209 3.752 3.960 0.000 0.000 0.235 15 G C 0.136 175.027 174.900 -0.015 0.000 0.997 15 G CA -0.203 44.891 45.100 -0.011 0.000 0.623 15 G HN 0.690 nan 8.290 nan 0.000 0.514 16 Q N 0.976 120.771 119.800 -0.008 0.000 2.394 16 Q HA 0.525 4.865 4.340 0.000 0.000 0.248 16 Q C 0.641 176.622 176.000 -0.031 0.000 0.992 16 Q CA 0.527 56.322 55.803 -0.013 0.000 0.888 16 Q CB 1.176 29.915 28.738 -0.000 0.000 1.257 16 Q HN 0.660 nan 8.270 nan 0.000 0.462 17 S N 1.536 117.213 115.700 -0.037 0.000 2.638 17 S HA 0.835 5.305 4.470 0.000 0.000 0.298 17 S C -0.475 174.086 174.600 -0.063 0.000 1.111 17 S CA -0.800 57.366 58.200 -0.057 0.000 1.027 17 S CB 1.772 64.938 63.200 -0.056 0.000 1.064 17 S HN 0.722 nan 8.310 nan 0.000 0.525 18 M N 1.476 121.021 119.600 -0.090 0.000 2.694 18 M HA 0.388 4.868 4.480 0.000 0.000 0.276 18 M C -2.026 174.186 176.300 -0.148 0.000 1.167 18 M CA -0.294 54.945 55.300 -0.103 0.000 0.849 18 M CB 2.014 34.555 32.600 -0.098 0.000 1.705 18 M HN 1.047 nan 8.290 nan 0.000 0.504 19 T N 1.297 115.762 114.554 -0.149 0.000 2.841 19 T HA 0.652 5.002 4.350 0.000 0.000 0.285 19 T C -0.864 173.713 174.700 -0.206 0.000 0.991 19 T CA -0.819 61.166 62.100 -0.193 0.000 0.966 19 T CB 1.191 69.975 68.868 -0.139 0.000 0.962 19 T HN 0.600 nan 8.240 nan 0.000 0.438 20 L N 3.257 124.282 121.223 -0.330 0.000 2.292 20 L HA 0.437 4.777 4.340 0.000 0.000 0.284 20 L C 0.349 177.169 176.870 -0.082 0.000 1.065 20 L CA -1.005 53.668 54.840 -0.278 0.000 0.806 20 L CB 1.278 42.991 42.059 -0.577 0.000 1.175 20 L HN 0.549 nan 8.230 nan 0.000 0.431 21 Q N 2.041 121.888 119.800 0.077 0.000 2.230 21 Q HA 0.378 4.718 4.340 0.000 0.000 0.248 21 Q C -0.762 175.421 176.000 0.305 0.000 0.915 21 Q CA -0.281 55.620 55.803 0.162 0.000 0.900 21 Q CB 2.602 31.387 28.738 0.077 0.000 1.229 21 Q HN 0.656 nan 8.270 nan 0.000 0.439 22 c N 1.244 120.011 118.600 0.278 0.000 2.516 22 c HA 0.845 5.416 4.570 0.000 0.000 0.338 22 c C -1.093 173.052 174.090 0.092 0.000 1.132 22 c CA -0.205 56.215 56.329 0.152 0.000 1.310 22 c CB 0.329 42.853 42.510 0.024 0.000 1.898 22 c HN 0.853 nan 8.230 nan 0.000 0.452 23 A N 5.550 128.392 122.820 0.036 0.000 2.401 23 A HA 0.918 5.238 4.320 0.000 0.000 0.310 23 A C -1.231 176.334 177.584 -0.032 0.000 1.075 23 A CA -0.312 51.732 52.037 0.012 0.000 0.746 23 A CB 1.759 20.766 19.000 0.012 0.000 1.277 23 A HN 0.931 nan 8.150 nan 0.000 0.425 24 Q N 1.382 121.145 119.800 -0.063 0.000 2.345 24 Q HA 0.358 4.699 4.340 0.000 0.000 0.275 24 Q C -1.779 174.127 176.000 -0.157 0.000 1.063 24 Q CA -0.376 55.347 55.803 -0.132 0.000 0.819 24 Q CB 2.180 30.822 28.738 -0.160 0.000 1.356 24 Q HN 0.762 nan 8.270 nan 0.000 0.418 25 D N 3.367 123.649 120.400 -0.196 0.000 2.643 25 D HA 0.194 4.834 4.640 0.000 0.000 0.244 25 D C 0.474 176.631 176.300 -0.237 0.000 1.257 25 D CA -0.093 53.805 54.000 -0.169 0.000 0.831 25 D CB 0.049 40.780 40.800 -0.114 0.000 1.043 25 D HN 0.564 nan 8.370 nan 0.000 0.488 26 M N -0.340 119.011 119.600 -0.416 0.000 2.356 26 M HA 0.175 4.655 4.480 0.000 0.000 0.262 26 M C -0.094 175.992 176.300 -0.355 0.000 1.097 26 M CA -0.311 54.672 55.300 -0.529 0.000 0.991 26 M CB 0.030 31.944 32.600 -1.143 0.000 1.450 26 M HN -0.174 nan 8.290 nan 0.000 0.495 27 N N 1.082 119.659 118.700 -0.205 0.000 2.741 27 N HA -0.181 4.559 4.740 0.000 0.000 0.250 27 N C -0.736 174.807 175.510 0.056 0.000 1.115 27 N CA 0.766 53.804 53.050 -0.020 0.000 0.724 27 N CB -1.786 36.756 38.487 0.091 0.000 1.090 27 N HN 0.625 nan 8.380 nan 0.000 0.558 28 H N 0.291 119.232 119.070 -0.214 0.000 2.803 28 H HA 0.037 4.593 4.556 0.000 0.000 0.330 28 H C 1.126 176.399 175.328 -0.092 0.000 1.057 28 H CA -0.183 55.692 56.048 -0.289 0.000 1.458 28 H CB 1.002 30.541 29.762 -0.372 0.000 1.470 28 H HN 0.179 nan 8.280 nan 0.000 0.560 29 E N 1.981 122.253 120.200 0.119 0.000 2.122 29 E HA -0.087 4.263 4.350 0.000 0.000 0.190 29 E C -0.410 176.212 176.600 0.037 0.000 0.977 29 E CA 0.483 56.929 56.400 0.077 0.000 0.820 29 E CB 0.252 30.019 29.700 0.111 0.000 0.770 29 E HN 0.472 nan 8.360 nan 0.000 0.462 30 Y N 1.096 121.341 120.300 -0.091 0.000 2.327 30 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 30 Y C -0.562 175.222 175.900 -0.193 0.000 1.035 30 Y CA -0.414 57.609 58.100 -0.129 0.000 1.165 30 Y CB 0.391 38.794 38.460 -0.095 0.000 1.181 30 Y HN -0.198 nan 8.280 nan 0.000 0.494 31 M N 5.250 124.389 119.600 -0.769 0.000 2.550 31 M HA 0.548 5.028 4.480 0.000 0.000 0.292 31 M C -1.046 174.713 176.300 -0.902 0.000 1.221 31 M CA -0.736 54.143 55.300 -0.702 0.000 0.873 31 M CB 2.626 34.848 32.600 -0.631 0.000 1.727 31 M HN 0.725 nan 8.290 nan 0.000 0.459 32 S N 0.095 115.541 115.700 -0.423 0.000 2.588 32 S HA 0.750 5.220 4.470 0.000 0.000 0.269 32 S C -2.265 172.266 174.600 -0.115 0.000 1.157 32 S CA -0.912 57.207 58.200 -0.135 0.000 0.824 32 S CB 1.450 64.478 63.200 -0.286 0.000 1.126 32 S HN 0.763 nan 8.310 nan 0.000 0.464 33 W N 0.337 121.676 121.300 0.064 0.000 2.785 33 W HA 0.725 5.385 4.660 0.000 0.000 0.333 33 W C -1.407 175.031 176.519 -0.134 0.000 1.062 33 W CA -0.437 56.924 57.345 0.028 0.000 1.233 33 W CB 1.665 31.112 29.460 -0.022 0.000 1.413 33 W HN 0.706 nan 8.180 nan 0.000 0.489 34 Y N 1.688 122.259 120.300 0.452 0.000 2.570 34 Y HA 0.612 5.163 4.550 0.000 0.000 0.345 34 Y C 0.082 176.141 175.900 0.265 0.000 1.014 34 Y CA -1.492 56.799 58.100 0.319 0.000 1.063 34 Y CB 2.127 40.801 38.460 0.356 0.000 1.272 34 Y HN 0.332 nan 8.280 nan 0.000 0.477 35 R N 1.156 121.811 120.500 0.259 0.000 2.750 35 R HA 0.641 4.981 4.340 0.000 0.000 0.281 35 R C -1.614 174.720 176.300 0.057 0.000 0.972 35 R CA -1.098 54.943 56.100 -0.099 0.000 0.912 35 R CB 2.269 32.379 30.300 -0.318 0.000 1.187 35 R HN 0.683 nan 8.270 nan 0.000 0.464 36 Q N 2.003 121.806 119.800 0.004 0.000 2.321 36 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 36 Q C -1.717 174.292 176.000 0.016 0.000 1.032 36 Q CA -0.646 55.203 55.803 0.076 0.000 0.784 36 Q CB 2.134 30.990 28.738 0.197 0.000 1.264 36 Q HN 0.798 nan 8.270 nan 0.000 0.448 37 D N 4.409 124.825 120.400 0.026 0.000 2.732 37 D HA 0.380 5.020 4.640 0.000 0.000 0.229 37 D C -2.698 173.623 176.300 0.036 0.000 1.152 37 D CA -1.448 52.568 54.000 0.027 0.000 0.854 37 D CB 1.856 42.673 40.800 0.027 0.000 1.590 37 D HN 0.278 nan 8.370 nan 0.000 0.468 38 P HA 0.124 nan 4.420 nan 0.000 0.260 38 P C 0.890 178.210 177.300 0.035 0.000 1.172 38 P CA 0.716 63.840 63.100 0.039 0.000 0.760 38 P CB 0.427 32.156 31.700 0.049 0.000 0.773 39 G N 2.561 111.377 108.800 0.027 0.000 2.155 39 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 39 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 39 G C 0.609 175.525 174.900 0.026 0.000 0.983 39 G CA 0.502 45.616 45.100 0.024 0.000 0.676 39 G HN 0.482 nan 8.290 nan 0.000 0.528 40 M N -0.607 119.010 119.600 0.029 0.000 2.296 40 M HA 0.499 4.980 4.480 0.000 0.000 0.291 40 M C 1.589 177.909 176.300 0.034 0.000 1.013 40 M CA 1.524 56.844 55.300 0.035 0.000 1.089 40 M CB 0.551 33.177 32.600 0.043 0.000 1.677 40 M HN 1.715 nan 8.290 nan 0.000 0.584 41 G N 0.927 109.740 108.800 0.022 0.000 2.645 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 41 G C -0.643 174.275 174.900 0.029 0.000 1.331 41 G CA -0.546 44.559 45.100 0.009 0.000 0.890 41 G HN 0.325 nan 8.290 nan 0.000 0.572 42 L N 0.818 122.047 121.223 0.011 0.000 2.281 42 L HA 0.522 4.862 4.340 0.000 0.000 0.285 42 L C 1.040 178.033 176.870 0.206 0.000 1.074 42 L CA -0.285 54.588 54.840 0.055 0.000 0.817 42 L CB 0.913 42.862 42.059 -0.184 0.000 1.168 42 L HN 0.482 nan 8.230 nan 0.000 0.434 43 R N 3.330 124.009 120.500 0.299 0.000 2.437 43 R HA 0.422 4.763 4.340 0.000 0.000 0.310 43 R C -0.943 175.544 176.300 0.311 0.000 0.955 43 R CA -1.105 55.156 56.100 0.268 0.000 0.851 43 R CB 2.122 32.506 30.300 0.141 0.000 1.161 43 R HN 0.336 nan 8.270 nan 0.000 0.446 44 L N 3.923 125.251 121.223 0.174 0.000 2.410 44 L HA 0.102 4.442 4.340 0.000 0.000 0.273 44 L C 0.321 177.133 176.870 -0.096 0.000 1.144 44 L CA 0.535 55.271 54.840 -0.173 0.000 0.863 44 L CB 0.549 42.489 42.059 -0.198 0.000 1.140 44 L HN 0.648 nan 8.230 nan 0.000 0.463 45 I N 4.106 124.599 120.570 -0.129 0.000 2.522 45 I HA 0.149 4.319 4.170 0.000 0.000 0.240 45 I C 0.568 176.507 176.117 -0.296 0.000 1.078 45 I CA 0.646 61.822 61.300 -0.208 0.000 1.422 45 I CB -0.312 37.511 38.000 -0.295 0.000 1.188 45 I HN 0.533 nan 8.210 nan 0.000 0.442 46 H N -1.655 117.494 119.070 0.131 0.000 3.016 46 H HA 0.502 5.058 4.556 0.000 0.000 0.362 46 H C -1.508 174.063 175.328 0.406 0.000 1.233 46 H CA -0.747 55.448 56.048 0.244 0.000 1.124 46 H CB 2.131 32.004 29.762 0.185 0.000 1.850 46 H HN 0.025 nan 8.280 nan 0.000 0.549 47 Y N -1.248 119.235 120.300 0.305 0.000 2.655 47 Y HA 0.642 5.192 4.550 0.000 0.000 0.336 47 Y C -1.100 174.689 175.900 -0.185 0.000 1.154 47 Y CA -1.063 57.014 58.100 -0.040 0.000 1.055 47 Y CB 1.588 39.907 38.460 -0.236 0.000 1.295 47 Y HN 0.491 nan 8.280 nan 0.000 0.465 48 S N 0.382 115.705 115.700 -0.628 0.000 2.566 48 S HA 0.477 4.947 4.470 0.000 0.000 0.273 48 S C -0.483 173.885 174.600 -0.386 0.000 1.157 48 S CA -0.154 57.695 58.200 -0.584 0.000 0.938 48 S CB 1.260 64.007 63.200 -0.754 0.000 1.087 48 S HN 1.615 nan 8.310 nan 0.000 0.474 49 V N 1.670 121.485 119.914 -0.164 0.000 3.596 49 V HA 0.761 4.881 4.120 0.000 0.000 0.289 49 V C 0.841 176.918 176.094 -0.028 0.000 1.336 49 V CA 0.699 63.005 62.300 0.011 0.000 1.137 49 V CB -0.552 31.338 31.823 0.112 0.000 0.966 49 V HN 1.249 nan 8.190 nan 0.000 0.428 50 G N -0.858 107.883 108.800 -0.100 0.000 2.328 50 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 50 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 50 G C -0.607 174.250 174.900 -0.072 0.000 1.435 50 G CA -0.375 44.687 45.100 -0.065 0.000 0.865 50 G HN 0.955 nan 8.290 nan 0.000 0.601 51 A N -0.687 122.109 122.820 -0.041 0.000 2.546 51 A HA 0.596 4.916 4.320 0.000 0.000 0.243 51 A C 1.690 179.261 177.584 -0.022 0.000 1.063 51 A CA 1.758 53.780 52.037 -0.025 0.000 0.757 51 A CB -0.204 18.790 19.000 -0.010 0.000 0.991 51 A HN 2.880 nan 8.150 nan 0.000 0.503 52 G N 0.755 109.544 108.800 -0.017 0.000 2.141 52 G HA2 -0.131 3.829 3.960 0.000 0.000 0.242 52 G HA3 -0.131 3.829 3.960 0.000 0.000 0.242 52 G C -0.227 174.656 174.900 -0.029 0.000 0.982 52 G CA 0.475 45.565 45.100 -0.017 0.000 0.662 52 G HN 1.253 nan 8.290 nan 0.000 0.527 53 I N 0.454 120.995 120.570 -0.048 0.000 2.644 53 I HA 0.717 4.887 4.170 0.000 0.000 0.291 53 I C -0.101 175.948 176.117 -0.114 0.000 1.180 53 I CA -0.196 61.059 61.300 -0.075 0.000 1.040 53 I CB 2.365 40.316 38.000 -0.081 0.000 1.255 53 I HN 0.463 nan 8.210 nan 0.000 0.422 54 T N 0.107 114.588 114.554 -0.122 0.000 2.894 54 T HA 0.746 5.096 4.350 0.000 0.000 0.309 54 T C -1.502 173.076 174.700 -0.202 0.000 1.208 54 T CA -0.742 61.270 62.100 -0.147 0.000 1.016 54 T CB 2.520 71.383 68.868 -0.007 0.000 1.192 54 T HN 0.507 nan 8.240 nan 0.000 0.491 55 D N 0.897 121.101 120.400 -0.327 0.000 2.596 55 D HA 0.292 4.932 4.640 0.000 0.000 0.234 55 D C -0.650 175.708 176.300 0.097 0.000 1.181 55 D CA -0.571 53.292 54.000 -0.230 0.000 0.856 55 D CB 2.592 43.097 40.800 -0.493 0.000 1.498 55 D HN 0.624 nan 8.370 nan 0.000 0.446 56 Q N 0.154 120.091 119.800 0.228 0.000 2.340 56 Q HA 0.494 4.834 4.340 0.000 0.000 0.249 56 Q C 0.468 176.618 176.000 0.251 0.000 0.957 56 Q CA -0.333 55.626 55.803 0.260 0.000 0.882 56 Q CB 1.454 30.293 28.738 0.169 0.000 1.235 56 Q HN 0.532 nan 8.270 nan 0.000 0.439 57 G N 0.378 109.236 108.800 0.098 0.000 2.945 57 G HA2 -0.003 3.957 3.960 0.000 0.000 0.156 57 G HA3 -0.003 3.957 3.960 0.000 0.000 0.156 57 G C 0.320 175.242 174.900 0.036 0.000 1.375 57 G CA -0.177 44.976 45.100 0.088 0.000 1.039 57 G HN 0.754 nan 8.290 nan 0.000 0.586 58 E N -1.345 118.868 120.200 0.021 0.000 2.112 58 E HA -0.033 4.317 4.350 0.000 0.000 0.190 58 E C 0.981 177.600 176.600 0.032 0.000 0.979 58 E CA 0.947 57.369 56.400 0.036 0.000 0.814 58 E CB 0.137 29.868 29.700 0.052 0.000 0.762 58 E HN 0.265 nan 8.360 nan 0.000 0.460 59 V N -1.131 118.792 119.914 0.014 0.000 2.454 59 V HA 0.336 4.456 4.120 0.000 0.000 0.255 59 V C -2.061 174.058 176.094 0.041 0.000 1.009 59 V CA -1.109 61.221 62.300 0.050 0.000 1.149 59 V CB 0.824 32.703 31.823 0.094 0.000 1.418 59 V HN 0.008 nan 8.190 nan 0.000 0.567 60 P HA -0.079 nan 4.420 nan 0.000 0.220 60 P C 0.469 177.866 177.300 0.161 0.000 1.152 60 P CA 0.593 63.606 63.100 -0.146 0.000 0.812 60 P CB 0.051 31.633 31.700 -0.197 0.000 0.792 61 N N 0.673 119.449 118.700 0.128 0.000 2.365 61 N HA 0.136 4.876 4.740 0.000 0.000 0.265 61 N C 1.184 176.688 175.510 -0.010 0.000 1.288 61 N CA 0.797 53.895 53.050 0.081 0.000 0.869 61 N CB -0.230 38.287 38.487 0.049 0.000 1.071 61 N HN 0.189 nan 8.380 nan 0.000 0.480 62 G N 1.422 110.166 108.800 -0.094 0.000 2.194 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 62 G C -0.691 173.916 174.900 -0.489 0.000 0.987 62 G CA -0.201 44.703 45.100 -0.328 0.000 0.635 62 G HN 0.573 nan 8.290 nan 0.000 0.520 63 Y N 0.108 120.436 120.300 0.047 0.000 2.524 63 Y HA 0.721 5.271 4.550 0.000 0.000 0.344 63 Y C 0.127 176.075 175.900 0.080 0.000 1.012 63 Y CA -1.275 56.845 58.100 0.034 0.000 1.068 63 Y CB 1.971 40.469 38.460 0.065 0.000 1.249 63 Y HN 0.119 nan 8.280 nan 0.000 0.468 64 N N 0.345 119.089 118.700 0.073 0.000 2.235 64 N HA 0.718 5.458 4.740 0.000 0.000 0.293 64 N C -1.555 173.800 175.510 -0.259 0.000 1.083 64 N CA -0.760 52.215 53.050 -0.125 0.000 0.801 64 N CB 2.516 40.942 38.487 -0.101 0.000 1.559 64 N HN 0.452 nan 8.380 nan 0.000 0.472 65 V N -1.462 118.217 119.914 -0.391 0.000 3.141 65 V HA 1.000 5.120 4.120 0.000 0.000 0.312 65 V C -0.571 175.406 176.094 -0.194 0.000 1.157 65 V CA -0.901 61.169 62.300 -0.383 0.000 1.041 65 V CB 1.740 33.227 31.823 -0.560 0.000 1.071 65 V HN 0.786 nan 8.190 nan 0.000 0.441 66 S N 0.962 116.611 115.700 -0.085 0.000 2.537 66 S HA 0.805 5.275 4.470 0.000 0.000 0.270 66 S C -0.933 173.779 174.600 0.187 0.000 1.142 66 S CA -0.852 57.369 58.200 0.035 0.000 0.870 66 S CB 2.219 65.412 63.200 -0.013 0.000 1.112 66 S HN 1.227 nan 8.310 nan 0.000 0.466 67 R N 1.529 122.123 120.500 0.156 0.000 2.585 67 R HA 0.457 4.797 4.340 0.000 0.000 0.278 67 R C 0.852 177.186 176.300 0.057 0.000 1.663 67 R CA 0.254 56.442 56.100 0.146 0.000 1.592 67 R CB 0.057 30.394 30.300 0.061 0.000 1.200 67 R HN 0.850 nan 8.270 nan 0.000 0.611 68 S N -0.687 115.044 115.700 0.052 0.000 2.446 68 S HA 0.004 4.474 4.470 0.000 0.000 0.225 68 S C 0.883 175.495 174.600 0.020 0.000 1.016 68 S CA 0.752 58.967 58.200 0.025 0.000 0.943 68 S CB -0.026 63.186 63.200 0.019 0.000 0.786 68 S HN 0.534 nan 8.310 nan 0.000 0.508 69 T N -2.696 111.875 114.554 0.028 0.000 2.907 69 T HA 0.523 4.873 4.350 0.000 0.000 0.290 69 T C 0.742 175.449 174.700 0.011 0.000 1.066 69 T CA -0.258 61.852 62.100 0.017 0.000 1.012 69 T CB 1.273 70.151 68.868 0.018 0.000 1.184 69 T HN -0.061 nan 8.240 nan 0.000 0.522 70 T N 0.842 115.397 114.554 0.001 0.000 2.857 70 T HA -0.015 4.335 4.350 0.000 0.000 0.266 70 T C 1.525 176.215 174.700 -0.016 0.000 1.048 70 T CA 1.569 63.663 62.100 -0.010 0.000 1.139 70 T CB -0.290 68.575 68.868 -0.006 0.000 0.874 70 T HN 0.735 nan 8.240 nan 0.000 0.455 71 E N 1.118 121.313 120.200 -0.009 0.000 2.158 71 E HA 0.035 4.385 4.350 0.000 0.000 0.191 71 E C 0.269 176.877 176.600 0.015 0.000 0.982 71 E CA 0.685 57.076 56.400 -0.015 0.000 0.823 71 E CB 0.105 29.794 29.700 -0.017 0.000 0.766 71 E HN 0.509 nan 8.360 nan 0.000 0.468 72 D N -0.419 120.012 120.400 0.051 0.000 2.185 72 D HA 0.240 4.881 4.640 0.000 0.000 0.247 72 D C -0.945 175.490 176.300 0.226 0.000 1.027 72 D CA -0.505 53.561 54.000 0.109 0.000 0.861 72 D CB 1.678 42.529 40.800 0.085 0.000 1.202 72 D HN -0.093 nan 8.370 nan 0.000 0.453 73 F N 2.184 122.172 119.950 0.063 0.000 2.872 73 F HA 0.296 4.823 4.527 0.000 0.000 0.365 73 F C -2.780 173.214 175.800 0.324 0.000 1.296 73 F CA -2.539 55.535 58.000 0.124 0.000 1.199 73 F CB 1.169 40.198 39.000 0.049 0.000 1.687 73 F HN -0.063 nan 8.300 nan 0.000 0.604 74 P HA 0.177 nan 4.420 nan 0.000 0.271 74 P C -1.012 176.093 177.300 -0.326 0.000 1.216 74 P CA -0.062 63.012 63.100 -0.044 0.000 0.771 74 P CB 1.042 32.709 31.700 -0.054 0.000 0.864 75 L N 4.169 125.066 121.223 -0.544 0.000 2.305 75 L HA 0.515 4.855 4.340 0.000 0.000 0.284 75 L C -0.176 176.378 176.870 -0.527 0.000 1.013 75 L CA -0.429 53.903 54.840 -0.847 0.000 0.819 75 L CB 0.791 41.766 42.059 -1.806 0.000 1.227 75 L HN 0.225 nan 8.230 nan 0.000 0.417 76 R N 4.432 124.734 120.500 -0.330 0.000 2.562 76 R HA 0.678 5.018 4.340 0.000 0.000 0.298 76 R C -1.684 174.525 176.300 -0.151 0.000 0.961 76 R CA -0.791 55.176 56.100 -0.222 0.000 0.881 76 R CB 1.193 31.393 30.300 -0.166 0.000 1.159 76 R HN 0.625 nan 8.270 nan 0.000 0.450 77 L N 6.044 127.171 121.223 -0.159 0.000 2.301 77 L HA 0.275 4.615 4.340 0.000 0.000 0.278 77 L C 0.931 177.724 176.870 -0.128 0.000 1.022 77 L CA 0.046 54.792 54.840 -0.157 0.000 0.854 77 L CB 1.570 43.528 42.059 -0.168 0.000 1.226 77 L HN 0.756 nan 8.230 nan 0.000 0.429 78 L N 0.509 121.662 121.223 -0.116 0.000 2.093 78 L HA -0.017 4.323 4.340 0.000 0.000 0.208 78 L C 0.926 177.750 176.870 -0.077 0.000 1.085 78 L CA 1.106 55.894 54.840 -0.087 0.000 0.755 78 L CB -0.055 41.959 42.059 -0.074 0.000 0.904 78 L HN 0.629 nan 8.230 nan 0.000 0.435 79 S N -0.278 115.369 115.700 -0.089 0.000 2.383 79 S HA 0.571 5.041 4.470 0.000 0.000 0.196 79 S C -0.207 174.345 174.600 -0.079 0.000 1.364 79 S CA -0.829 57.329 58.200 -0.069 0.000 1.212 79 S CB 0.562 63.728 63.200 -0.056 0.000 1.171 79 S HN 0.200 nan 8.310 nan 0.000 0.456 80 A N 3.189 125.969 122.820 -0.067 0.000 2.567 80 A HA 0.580 4.900 4.320 0.000 0.000 0.240 80 A C 0.669 178.234 177.584 -0.031 0.000 1.053 80 A CA 0.547 52.551 52.037 -0.055 0.000 0.755 80 A CB -0.113 18.871 19.000 -0.026 0.000 0.978 80 A HN 1.282 nan 8.150 nan 0.000 0.507 81 A N 3.822 126.625 122.820 -0.027 0.000 2.413 81 A HA 0.775 5.095 4.320 0.000 0.000 0.307 81 A C -1.922 175.684 177.584 0.035 0.000 1.087 81 A CA -1.761 50.274 52.037 -0.003 0.000 0.750 81 A CB 1.032 20.018 19.000 -0.023 0.000 1.296 81 A HN 0.474 nan 8.150 nan 0.000 0.423 82 P HA -0.186 nan 4.420 nan 0.000 0.217 82 P C 1.550 178.902 177.300 0.087 0.000 1.148 82 P CA 2.206 65.352 63.100 0.077 0.000 0.828 82 P CB 0.158 31.900 31.700 0.070 0.000 0.783 83 S N -1.306 114.436 115.700 0.069 0.000 2.507 83 S HA -0.150 4.320 4.470 0.000 0.000 0.235 83 S C 1.642 176.311 174.600 0.115 0.000 0.988 83 S CA 0.796 59.043 58.200 0.079 0.000 0.944 83 S CB -0.961 62.273 63.200 0.058 0.000 0.762 83 S HN 0.292 nan 8.310 nan 0.000 0.526 84 Q N 0.980 120.856 119.800 0.127 0.000 2.360 84 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 84 Q C -0.308 175.860 176.000 0.281 0.000 0.915 84 Q CA 0.046 55.989 55.803 0.233 0.000 0.943 84 Q CB 0.186 29.022 28.738 0.163 0.000 1.064 84 Q HN 0.403 nan 8.270 nan 0.000 0.511 85 T N 0.879 115.547 114.554 0.191 0.000 2.817 85 T HA 0.241 4.592 4.350 0.000 0.000 0.295 85 T C -0.119 174.663 174.700 0.136 0.000 0.958 85 T CA 0.232 62.444 62.100 0.187 0.000 1.157 85 T CB 0.718 69.683 68.868 0.162 0.000 0.898 85 T HN 0.092 nan 8.240 nan 0.000 0.536 86 S N 2.277 118.042 115.700 0.108 0.000 2.654 86 S HA 0.476 4.946 4.470 0.000 0.000 0.267 86 S C -1.782 172.724 174.600 -0.155 0.000 1.151 86 S CA -0.757 57.389 58.200 -0.090 0.000 0.873 86 S CB 0.655 63.668 63.200 -0.313 0.000 1.181 86 S HN 0.391 nan 8.310 nan 0.000 0.489 87 V N 2.583 122.325 119.914 -0.286 0.000 2.417 87 V HA 0.556 4.676 4.120 0.000 0.000 0.291 87 V C -1.454 174.347 176.094 -0.489 0.000 1.024 87 V CA -0.360 61.760 62.300 -0.300 0.000 0.861 87 V CB 0.909 32.590 31.823 -0.238 0.000 0.985 87 V HN 0.745 nan 8.190 nan 0.000 0.436 88 Y N 4.320 124.460 120.300 -0.268 0.000 2.360 88 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 88 Y C -0.388 175.417 175.900 -0.157 0.000 1.039 88 Y CA -0.710 57.355 58.100 -0.059 0.000 1.109 88 Y CB 1.565 40.060 38.460 0.058 0.000 1.201 88 Y HN 0.494 nan 8.280 nan 0.000 0.458 89 F N 1.721 121.983 119.950 0.521 0.000 2.529 89 F HA 0.476 5.003 4.527 0.000 0.000 0.320 89 F C -0.280 175.617 175.800 0.162 0.000 1.118 89 F CA -1.108 57.117 58.000 0.376 0.000 0.915 89 F CB 1.299 40.564 39.000 0.441 0.000 1.161 89 F HN 0.444 nan 8.300 nan 0.000 0.445 90 c N 3.379 121.912 118.600 -0.112 0.000 2.341 90 c HA 0.937 5.508 4.570 0.000 0.000 0.338 90 c C -0.284 173.623 174.090 -0.306 0.000 1.257 90 c CA -0.178 55.731 56.329 -0.700 0.000 1.883 90 c CB -0.533 41.280 42.510 -1.163 0.000 2.334 90 c HN 0.931 nan 8.230 nan 0.000 0.524 91 A N 4.459 127.070 122.820 -0.347 0.000 2.398 91 A HA 0.843 5.163 4.320 0.000 0.000 0.301 91 A C -0.371 177.105 177.584 -0.181 0.000 1.041 91 A CA -0.147 51.644 52.037 -0.410 0.000 0.711 91 A CB 1.471 19.988 19.000 -0.806 0.000 1.240 91 A HN 1.526 nan 8.150 nan 0.000 0.420 92 S N 0.890 116.559 115.700 -0.052 0.000 2.632 92 S HA 0.960 5.430 4.470 0.000 0.000 0.289 92 S C -0.288 174.298 174.600 -0.024 0.000 1.115 92 S CA 0.126 58.352 58.200 0.044 0.000 0.889 92 S CB 1.720 64.975 63.200 0.091 0.000 1.116 92 S HN 2.377 nan 8.310 nan 0.000 0.486 93 S N -0.008 115.515 115.700 -0.294 0.000 2.636 93 S HA 0.556 5.026 4.470 0.000 0.000 0.266 93 S C -1.562 172.629 174.600 -0.681 0.000 1.147 93 S CA -0.994 56.743 58.200 -0.772 0.000 0.815 93 S CB -0.201 62.831 63.200 -0.279 0.000 1.119 93 S HN 0.739 nan 8.310 nan 0.000 0.470 94 Y N 0.336 120.398 120.300 -0.396 0.000 2.295 94 Y HA 0.421 4.971 4.550 0.000 0.000 0.331 94 Y C 1.532 177.380 175.900 -0.085 0.000 1.311 94 Y CA -0.090 57.947 58.100 -0.106 0.000 1.430 94 Y CB 0.930 39.379 38.460 -0.018 0.000 1.339 94 Y HN 0.601 nan 8.280 nan 0.000 0.552 95 V N -0.923 119.088 119.914 0.161 0.000 3.110 95 V HA 0.693 4.813 4.120 0.000 0.000 0.368 95 V C 0.340 176.461 176.094 0.046 0.000 1.332 95 V CA 0.560 62.896 62.300 0.060 0.000 1.287 95 V CB -0.923 30.946 31.823 0.077 0.000 1.277 95 V HN 0.883 nan 8.190 nan 0.000 0.502 96 G N -0.804 108.037 108.800 0.068 0.000 2.510 96 G HA2 0.377 4.337 3.960 0.000 0.000 0.277 96 G HA3 0.377 4.337 3.960 0.000 0.000 0.277 96 G C -0.372 174.542 174.900 0.022 0.000 1.223 96 G CA 0.090 45.201 45.100 0.019 0.000 0.887 96 G HN 0.367 nan 8.290 nan 0.000 0.485 97 N N -1.875 116.803 118.700 -0.037 0.000 1.220 97 N HA -0.298 4.442 4.740 0.000 0.000 0.114 97 N C 1.773 177.291 175.510 0.015 0.000 0.835 97 N CA 3.167 56.192 53.050 -0.041 0.000 0.863 97 N CB -1.412 37.016 38.487 -0.098 0.000 0.992 97 N HN 1.336 nan 8.380 nan 0.000 0.632 98 T N -1.993 112.596 114.554 0.057 0.000 3.055 98 T HA 0.287 4.637 4.350 0.000 0.000 0.265 98 T C 1.536 176.254 174.700 0.031 0.000 1.111 98 T CA 1.996 64.122 62.100 0.043 0.000 1.118 98 T CB -0.601 68.301 68.868 0.058 0.000 0.909 98 T HN 1.575 nan 8.240 nan 0.000 0.501 99 G N 1.341 110.178 108.800 0.063 0.000 2.155 99 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 99 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 99 G C -0.172 174.706 174.900 -0.037 0.000 0.983 99 G CA 0.331 45.429 45.100 -0.002 0.000 0.676 99 G HN 0.894 nan 8.290 nan 0.000 0.528 100 E N -0.136 120.071 120.200 0.012 0.000 2.452 100 E HA 0.314 4.665 4.350 0.000 0.000 0.261 100 E C 0.598 177.117 176.600 -0.134 0.000 0.987 100 E CA -0.282 56.062 56.400 -0.092 0.000 0.926 100 E CB 0.161 29.782 29.700 -0.133 0.000 0.934 100 E HN 0.396 nan 8.360 nan 0.000 0.452 101 L N 4.940 126.044 121.223 -0.199 0.000 2.312 101 L HA 0.321 4.661 4.340 0.000 0.000 0.281 101 L C -0.621 176.112 176.870 -0.229 0.000 1.070 101 L CA -0.433 54.329 54.840 -0.131 0.000 0.805 101 L CB 0.601 42.615 42.059 -0.075 0.000 1.174 101 L HN 0.544 nan 8.230 nan 0.000 0.434 102 F N 2.511 122.425 119.950 -0.060 0.000 2.460 102 F HA 0.405 4.932 4.527 0.000 0.000 0.341 102 F C -0.179 175.602 175.800 -0.032 0.000 1.130 102 F CA -0.431 57.590 58.000 0.034 0.000 0.962 102 F CB 1.132 40.180 39.000 0.079 0.000 1.171 102 F HN 0.152 nan 8.300 nan 0.000 0.436 103 F N 1.443 121.445 119.950 0.088 0.000 2.379 103 F HA 0.586 5.113 4.527 0.000 0.000 0.332 103 F C 1.056 176.913 175.800 0.094 0.000 1.096 103 F CA -0.537 57.495 58.000 0.052 0.000 1.105 103 F CB 1.076 40.022 39.000 -0.090 0.000 1.189 103 F HN 0.493 nan 8.300 nan 0.000 0.515 104 G N 0.913 109.880 108.800 0.279 0.000 2.616 104 G HA2 0.107 4.067 3.960 0.000 0.000 0.268 104 G HA3 0.107 4.067 3.960 0.000 0.000 0.268 104 G C 0.579 175.664 174.900 0.309 0.000 1.213 104 G CA -0.394 44.831 45.100 0.208 0.000 0.926 104 G HN 0.800 nan 8.290 nan 0.000 0.523 105 E N -0.646 119.671 120.200 0.195 0.000 2.409 105 E HA 0.193 4.543 4.350 0.000 0.000 0.198 105 E C 1.106 177.824 176.600 0.197 0.000 1.024 105 E CA 0.704 57.211 56.400 0.178 0.000 0.861 105 E CB -0.241 29.500 29.700 0.068 0.000 0.788 105 E HN 1.071 nan 8.360 nan 0.000 0.521 106 G N -0.493 108.375 108.800 0.113 0.000 2.712 106 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 106 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 106 G C -0.729 173.981 174.900 -0.318 0.000 1.181 106 G CA -0.294 44.606 45.100 -0.333 0.000 0.762 106 G HN 0.105 nan 8.290 nan 0.000 0.641 107 S N 1.179 116.684 115.700 -0.325 0.000 2.594 107 S HA 0.658 5.128 4.470 0.000 0.000 0.296 107 S C 0.171 174.626 174.600 -0.241 0.000 1.124 107 S CA -0.870 57.171 58.200 -0.266 0.000 1.011 107 S CB 1.588 64.742 63.200 -0.076 0.000 1.016 107 S HN 0.719 nan 8.310 nan 0.000 0.485 108 R N 1.802 122.068 120.500 -0.392 0.000 2.229 108 R HA 0.546 4.886 4.340 0.000 0.000 0.328 108 R C -1.087 175.169 176.300 -0.074 0.000 1.009 108 R CA -0.731 55.232 56.100 -0.229 0.000 0.864 108 R CB 0.888 30.995 30.300 -0.322 0.000 1.085 108 R HN 0.397 nan 8.270 nan 0.000 0.453 109 L N 1.736 123.041 121.223 0.136 0.000 2.356 109 L HA 0.459 4.799 4.340 0.000 0.000 0.277 109 L C -0.965 176.058 176.870 0.255 0.000 0.996 109 L CA 0.073 55.034 54.840 0.202 0.000 0.822 109 L CB 2.442 44.621 42.059 0.201 0.000 1.256 109 L HN 0.474 nan 8.230 nan 0.000 0.413 110 T N 4.567 119.275 114.554 0.257 0.000 2.809 110 T HA 0.596 4.946 4.350 0.000 0.000 0.284 110 T C -0.916 173.877 174.700 0.155 0.000 0.992 110 T CA -0.349 61.865 62.100 0.191 0.000 0.957 110 T CB 1.389 70.312 68.868 0.092 0.000 0.942 110 T HN 0.350 nan 8.240 nan 0.000 0.439 111 V N 5.724 125.727 119.914 0.148 0.000 2.347 111 V HA 0.522 4.642 4.120 0.000 0.000 0.280 111 V C -0.285 175.888 176.094 0.131 0.000 1.021 111 V CA -0.743 61.629 62.300 0.120 0.000 0.847 111 V CB 0.990 32.871 31.823 0.096 0.000 0.990 111 V HN 0.708 nan 8.190 nan 0.000 0.444 112 L N 3.099 124.400 121.223 0.129 0.000 2.342 112 L HA 0.522 4.862 4.340 0.000 0.000 0.271 112 L C 1.400 178.328 176.870 0.096 0.000 1.008 112 L CA -0.435 54.488 54.840 0.137 0.000 0.818 112 L CB 2.262 44.432 42.059 0.185 0.000 1.296 112 L HN 0.678 nan 8.230 nan 0.000 0.427 113 E N 0.869 121.117 120.200 0.079 0.000 2.106 113 E HA -0.157 4.194 4.350 0.000 0.000 0.192 113 E C -0.073 176.558 176.600 0.052 0.000 0.984 113 E CA 1.046 57.478 56.400 0.054 0.000 0.806 113 E CB 0.437 30.161 29.700 0.040 0.000 0.750 113 E HN 0.597 nan 8.360 nan 0.000 0.458 114 D N -0.676 119.762 120.400 0.062 0.000 2.863 114 D HA 0.118 4.758 4.640 0.000 0.000 0.245 114 D C 0.674 177.032 176.300 0.097 0.000 1.211 114 D CA -0.380 53.654 54.000 0.057 0.000 0.888 114 D CB 1.676 42.491 40.800 0.025 0.000 1.483 114 D HN 0.097 nan 8.370 nan 0.000 0.533 115 L N 3.408 124.705 121.223 0.125 0.000 2.551 115 L HA -0.058 4.282 4.340 0.000 0.000 0.228 115 L C 2.241 179.281 176.870 0.285 0.000 1.153 115 L CA 0.497 55.462 54.840 0.208 0.000 0.851 115 L CB -0.187 42.020 42.059 0.247 0.000 0.959 115 L HN 0.379 nan 8.230 nan 0.000 0.451 116 K N -0.939 119.539 120.400 0.130 0.000 2.515 116 K HA -0.082 4.238 4.320 0.000 0.000 0.196 116 K C 1.078 177.673 176.600 -0.007 0.000 1.038 116 K CA 0.800 57.099 56.287 0.021 0.000 0.967 116 K CB -0.159 32.243 32.500 -0.163 0.000 0.780 116 K HN 0.261 nan 8.250 nan 0.000 0.483 117 N N 1.227 119.969 118.700 0.069 0.000 2.461 117 N HA 0.010 4.750 4.740 0.000 0.000 0.188 117 N C -0.447 175.188 175.510 0.207 0.000 1.134 117 N CA 0.236 53.348 53.050 0.102 0.000 0.878 117 N CB 0.436 38.945 38.487 0.037 0.000 0.972 117 N HN 0.009 nan 8.380 nan 0.000 0.456 118 V N 1.943 121.928 119.914 0.119 0.000 2.461 118 V HA 0.279 4.399 4.120 0.000 0.000 0.275 118 V C -0.412 175.622 176.094 -0.099 0.000 1.047 118 V CA -0.125 62.308 62.300 0.221 0.000 0.955 118 V CB 0.091 32.028 31.823 0.189 0.000 0.988 118 V HN -0.055 nan 8.190 nan 0.000 0.471 119 F N 6.244 126.354 119.950 0.266 0.000 2.547 119 F HA 0.565 5.092 4.527 0.000 0.000 0.316 119 F C -2.224 173.405 175.800 -0.285 0.000 1.121 119 F CA -2.325 55.712 58.000 0.061 0.000 0.911 119 F CB 2.601 41.650 39.000 0.082 0.000 1.179 119 F HN 0.313 nan 8.300 nan 0.000 0.443 120 P HA 0.249 nan 4.420 nan 0.000 0.276 120 P C -2.831 174.198 177.300 -0.452 0.000 1.252 120 P CA -1.722 60.787 63.100 -0.985 0.000 0.802 120 P CB 0.897 32.315 31.700 -0.471 0.000 1.035 121 P HA 0.297 nan 4.420 nan 0.000 0.279 121 P C -0.565 176.698 177.300 -0.062 0.000 1.252 121 P CA -0.196 62.851 63.100 -0.089 0.000 0.811 121 P CB 1.210 32.804 31.700 -0.176 0.000 1.035 122 E N 0.258 120.470 120.200 0.020 0.000 2.191 122 E HA 0.451 4.801 4.350 0.000 0.000 0.278 122 E C -0.808 175.804 176.600 0.021 0.000 0.972 122 E CA -0.995 55.410 56.400 0.009 0.000 0.804 122 E CB 1.759 31.474 29.700 0.026 0.000 1.110 122 E HN 0.177 nan 8.360 nan 0.000 0.394 123 V N 1.550 121.460 119.914 -0.007 0.000 2.604 123 V HA 0.762 4.882 4.120 0.000 0.000 0.305 123 V C -0.561 175.524 176.094 -0.015 0.000 1.043 123 V CA -0.675 61.618 62.300 -0.011 0.000 0.888 123 V CB 1.679 33.465 31.823 -0.063 0.000 0.995 123 V HN 0.783 nan 8.190 nan 0.000 0.429 124 A N 3.581 126.408 122.820 0.012 0.000 2.515 124 A HA 0.900 5.221 4.320 0.000 0.000 0.298 124 A C -1.364 176.183 177.584 -0.060 0.000 1.059 124 A CA -0.567 51.423 52.037 -0.078 0.000 0.698 124 A CB 2.098 21.020 19.000 -0.131 0.000 1.289 124 A HN 0.637 nan 8.150 nan 0.000 0.404 125 V N 1.822 121.626 119.914 -0.183 0.000 2.459 125 V HA 0.585 4.705 4.120 0.000 0.000 0.295 125 V C -1.210 174.749 176.094 -0.226 0.000 1.029 125 V CA -0.254 62.033 62.300 -0.023 0.000 0.874 125 V CB 1.174 33.032 31.823 0.059 0.000 0.985 125 V HN 0.688 nan 8.190 nan 0.000 0.438 126 F N 2.119 122.104 119.950 0.059 0.000 2.458 126 F HA 0.502 5.029 4.527 0.000 0.000 0.336 126 F C 0.705 176.461 175.800 -0.072 0.000 1.114 126 F CA -0.825 57.181 58.000 0.010 0.000 0.987 126 F CB 1.282 40.283 39.000 0.002 0.000 1.130 126 F HN 0.461 nan 8.300 nan 0.000 0.458 127 E N 4.201 124.416 120.200 0.025 0.000 2.343 127 E HA 0.224 4.574 4.350 0.000 0.000 0.269 127 E C -2.237 174.178 176.600 -0.308 0.000 1.047 127 E CA -1.846 54.425 56.400 -0.215 0.000 0.874 127 E CB 0.234 29.930 29.700 -0.006 0.000 1.033 127 E HN 0.256 nan 8.360 nan 0.000 0.409 128 P HA -0.067 nan 4.420 nan 0.000 0.267 128 P C -0.413 176.723 177.300 -0.274 0.000 1.200 128 P CA -0.061 62.733 63.100 -0.510 0.000 0.772 128 P CB 0.682 31.900 31.700 -0.802 0.000 0.855 129 S N 0.898 116.509 115.700 -0.148 0.000 2.601 129 S HA 0.127 4.598 4.470 0.000 0.000 0.271 129 S C 1.092 175.679 174.600 -0.021 0.000 1.305 129 S CA -0.507 57.660 58.200 -0.055 0.000 1.022 129 S CB 0.886 64.062 63.200 -0.040 0.000 0.940 129 S HN 0.442 nan 8.310 nan 0.000 0.525 130 E N 1.524 121.740 120.200 0.028 0.000 2.150 130 E HA -0.118 4.232 4.350 0.000 0.000 0.193 130 E C 2.251 178.877 176.600 0.042 0.000 0.985 130 E CA 1.117 57.551 56.400 0.057 0.000 0.814 130 E CB -0.384 29.357 29.700 0.067 0.000 0.752 130 E HN 0.843 nan 8.360 nan 0.000 0.466 131 A N 1.656 124.488 122.820 0.020 0.000 1.902 131 A HA -0.255 4.065 4.320 0.000 0.000 0.217 131 A C 2.093 179.698 177.584 0.034 0.000 1.181 131 A CA 1.585 53.630 52.037 0.015 0.000 0.623 131 A CB -0.418 18.567 19.000 -0.024 0.000 0.818 131 A HN 0.257 nan 8.150 nan 0.000 0.443 132 E N -0.133 120.073 120.200 0.010 0.000 2.077 132 E HA -0.169 4.181 4.350 0.000 0.000 0.193 132 E C 1.901 178.534 176.600 0.055 0.000 0.989 132 E CA 1.233 57.650 56.400 0.028 0.000 0.800 132 E CB -0.228 29.454 29.700 -0.029 0.000 0.746 132 E HN 0.664 nan 8.360 nan 0.000 0.452 133 I N 1.259 121.852 120.570 0.039 0.000 2.208 133 I HA -0.294 3.876 4.170 0.000 0.000 0.245 133 I C 2.722 178.886 176.117 0.077 0.000 1.097 133 I CA 1.569 62.907 61.300 0.065 0.000 1.363 133 I CB -0.310 37.748 38.000 0.097 0.000 1.051 133 I HN 0.210 nan 8.210 nan 0.000 0.413 134 S N -0.804 114.947 115.700 0.084 0.000 2.395 134 S HA -0.220 4.250 4.470 0.000 0.000 0.225 134 S C 1.981 176.637 174.600 0.094 0.000 1.027 134 S CA 0.913 59.162 58.200 0.081 0.000 0.965 134 S CB -0.605 62.642 63.200 0.078 0.000 0.812 134 S HN 0.485 nan 8.310 nan 0.000 0.482 135 H N 2.257 121.333 119.070 0.010 0.000 2.389 135 H HA 0.016 4.572 4.556 0.000 0.000 0.299 135 H C 2.127 177.456 175.328 0.002 0.000 1.081 135 H CA 2.200 58.250 56.048 0.004 0.000 1.345 135 H CB -0.111 29.649 29.762 -0.003 0.000 1.393 135 H HN 0.661 nan 8.280 nan 0.000 0.520 136 T N -3.957 110.621 114.554 0.040 0.000 2.975 136 T HA 0.129 4.479 4.350 0.000 0.000 0.261 136 T C 0.759 175.457 174.700 -0.003 0.000 0.984 136 T CA 0.248 62.339 62.100 -0.017 0.000 0.911 136 T CB 0.284 69.170 68.868 0.029 0.000 1.127 136 T HN 0.421 nan 8.240 nan 0.000 0.514 137 Q N 0.207 120.020 119.800 0.023 0.000 2.460 137 Q HA -0.155 4.185 4.340 0.000 0.000 0.248 137 Q C -0.601 175.425 176.000 0.044 0.000 0.847 137 Q CA 0.952 56.777 55.803 0.037 0.000 1.214 137 Q CB -1.244 27.508 28.738 0.023 0.000 1.523 137 Q HN 0.626 nan 8.270 nan 0.000 0.602 138 K N -0.547 119.872 120.400 0.031 0.000 2.400 138 K HA 0.844 5.164 4.320 0.000 0.000 0.246 138 K C -1.005 175.591 176.600 -0.008 0.000 0.995 138 K CA -0.207 56.091 56.287 0.018 0.000 0.840 138 K CB 2.074 34.571 32.500 -0.007 0.000 1.293 138 K HN 0.076 nan 8.250 nan 0.000 0.445 139 A N 1.145 123.939 122.820 -0.044 0.000 2.375 139 A HA 0.459 4.780 4.320 0.000 0.000 0.295 139 A C -1.022 176.415 177.584 -0.244 0.000 1.066 139 A CA -0.616 51.321 52.037 -0.167 0.000 0.722 139 A CB 1.235 20.121 19.000 -0.189 0.000 1.206 139 A HN 0.510 nan 8.150 nan 0.000 0.435 140 T N 3.336 117.728 114.554 -0.269 0.000 2.749 140 T HA 0.542 4.893 4.350 0.000 0.000 0.287 140 T C -0.313 174.189 174.700 -0.330 0.000 0.970 140 T CA -0.078 61.864 62.100 -0.264 0.000 0.980 140 T CB 0.399 69.166 68.868 -0.169 0.000 0.924 140 T HN 0.391 nan 8.240 nan 0.000 0.456 141 L N 3.776 124.777 121.223 -0.369 0.000 2.334 141 L HA 0.701 5.041 4.340 0.000 0.000 0.275 141 L C -0.029 176.819 176.870 -0.037 0.000 1.036 141 L CA -0.739 53.934 54.840 -0.279 0.000 0.807 141 L CB 1.578 43.423 42.059 -0.356 0.000 1.231 141 L HN 0.504 nan 8.230 nan 0.000 0.438 142 V N -0.932 119.089 119.914 0.178 0.000 2.588 142 V HA 0.629 4.749 4.120 0.000 0.000 0.304 142 V C -0.628 175.750 176.094 0.473 0.000 1.042 142 V CA -0.820 61.655 62.300 0.291 0.000 0.877 142 V CB 1.440 33.329 31.823 0.109 0.000 0.996 142 V HN 0.886 nan 8.190 nan 0.000 0.425 143 c N 6.269 125.141 118.600 0.453 0.000 2.351 143 c HA 0.798 5.368 4.570 0.000 0.000 0.326 143 c C -0.382 173.829 174.090 0.202 0.000 1.272 143 c CA -0.406 56.068 56.329 0.242 0.000 1.650 143 c CB 0.022 42.458 42.510 -0.123 0.000 2.257 143 c HN 1.000 nan 8.230 nan 0.000 0.505 144 L N 5.773 127.136 121.223 0.234 0.000 2.349 144 L HA 0.625 4.965 4.340 0.000 0.000 0.278 144 L C 0.183 177.145 176.870 0.154 0.000 0.996 144 L CA -0.285 54.673 54.840 0.196 0.000 0.825 144 L CB 1.545 43.752 42.059 0.246 0.000 1.243 144 L HN 0.839 nan 8.230 nan 0.000 0.412 145 A N 2.376 125.290 122.820 0.156 0.000 2.258 145 A HA 0.751 5.071 4.320 0.000 0.000 0.316 145 A C -0.023 177.765 177.584 0.340 0.000 1.279 145 A CA -0.387 51.753 52.037 0.171 0.000 0.876 145 A CB 0.809 19.852 19.000 0.073 0.000 1.170 145 A HN 0.666 nan 8.150 nan 0.000 0.520 146 T N -1.147 113.571 114.554 0.273 0.000 2.916 146 T HA 0.649 5.000 4.350 0.000 0.000 0.292 146 T C 0.749 175.550 174.700 0.168 0.000 1.055 146 T CA 0.043 62.267 62.100 0.206 0.000 1.009 146 T CB 1.414 70.343 68.868 0.101 0.000 1.118 146 T HN 2.300 nan 8.240 nan 0.000 0.497 147 G N 1.304 110.107 108.800 0.005 0.000 2.225 147 G HA2 -0.189 3.771 3.960 0.000 0.000 0.267 147 G HA3 -0.189 3.771 3.960 0.000 0.000 0.267 147 G C -0.147 174.762 174.900 0.016 0.000 1.024 147 G CA 0.500 45.551 45.100 -0.081 0.000 0.784 147 G HN 1.305 nan 8.290 nan 0.000 0.507 148 F N -1.538 118.456 119.950 0.072 0.000 2.399 148 F HA 0.861 5.389 4.527 0.000 0.000 0.328 148 F C -0.190 175.850 175.800 0.400 0.000 1.084 148 F CA -2.625 55.444 58.000 0.115 0.000 1.053 148 F CB 1.164 40.155 39.000 -0.015 0.000 1.209 148 F HN 0.172 nan 8.300 nan 0.000 0.502 149 Y N 2.804 123.417 120.300 0.521 0.000 2.424 149 Y HA 0.406 4.956 4.550 0.000 0.000 0.323 149 Y C -2.906 173.295 175.900 0.502 0.000 1.174 149 Y CA -2.142 56.261 58.100 0.506 0.000 1.060 149 Y CB 2.182 40.864 38.460 0.370 0.000 1.314 149 Y HN 0.553 nan 8.280 nan 0.000 0.439 150 P HA 0.077 nan 4.420 nan 0.000 0.289 150 P C -0.726 176.473 177.300 -0.167 0.000 1.299 150 P CA -0.044 62.526 63.100 -0.884 0.000 0.766 150 P CB 0.891 31.988 31.700 -1.004 0.000 1.226 151 D N -0.800 119.434 120.400 -0.276 0.000 2.608 151 D HA 0.025 4.665 4.640 0.000 0.000 0.224 151 D C -0.628 175.823 176.300 0.251 0.000 1.123 151 D CA 0.021 53.968 54.000 -0.088 0.000 1.030 151 D CB -1.521 38.895 40.800 -0.639 0.000 1.093 151 D HN 0.284 nan 8.370 nan 0.000 0.497 152 H N 1.826 120.902 119.070 0.010 0.000 2.423 152 H HA 0.393 4.949 4.556 0.000 0.000 0.237 152 H C -0.510 174.570 175.328 -0.414 0.000 1.391 152 H CA -1.079 54.758 56.048 -0.351 0.000 1.453 152 H CB 0.687 30.180 29.762 -0.450 0.000 1.484 152 H HN 0.157 nan 8.280 nan 0.000 0.505 153 V N -0.567 119.228 119.914 -0.198 0.000 3.078 153 V HA 0.584 4.704 4.120 0.000 0.000 0.311 153 V C -0.731 175.315 176.094 -0.079 0.000 1.138 153 V CA -1.045 61.133 62.300 -0.204 0.000 1.007 153 V CB 3.009 34.580 31.823 -0.421 0.000 1.045 153 V HN 0.493 nan 8.190 nan 0.000 0.432 154 E N 2.195 122.371 120.200 -0.041 0.000 2.265 154 E HA 0.552 4.902 4.350 0.000 0.000 0.262 154 E C -1.427 175.177 176.600 0.008 0.000 0.889 154 E CA -0.467 55.967 56.400 0.057 0.000 0.789 154 E CB 2.793 32.592 29.700 0.164 0.000 1.221 154 E HN 0.785 nan 8.360 nan 0.000 0.414 155 L N 2.711 123.940 121.223 0.009 0.000 2.309 155 L HA 0.606 4.947 4.340 0.000 0.000 0.282 155 L C -0.754 176.116 176.870 0.001 0.000 1.036 155 L CA -0.162 54.657 54.840 -0.035 0.000 0.806 155 L CB 1.063 43.086 42.059 -0.060 0.000 1.220 155 L HN 0.673 nan 8.230 nan 0.000 0.429 156 S N 1.948 117.637 115.700 -0.018 0.000 2.564 156 S HA 0.591 5.061 4.470 0.000 0.000 0.274 156 S C -1.608 172.971 174.600 -0.035 0.000 1.124 156 S CA -0.830 57.380 58.200 0.017 0.000 0.869 156 S CB 1.029 64.326 63.200 0.162 0.000 1.105 156 S HN 0.587 nan 8.310 nan 0.000 0.472 157 W N 0.607 121.840 121.300 -0.113 0.000 2.551 157 W HA 0.708 5.368 4.660 0.000 0.000 0.330 157 W C -1.448 174.916 176.519 -0.259 0.000 1.063 157 W CA -0.133 57.195 57.345 -0.028 0.000 1.222 157 W CB 1.457 30.887 29.460 -0.051 0.000 1.349 157 W HN 0.684 nan 8.180 nan 0.000 0.536 158 W N 2.957 124.402 121.300 0.241 0.000 2.715 158 W HA 0.588 5.248 4.660 0.000 0.000 0.331 158 W C -1.320 175.268 176.519 0.114 0.000 1.031 158 W CA -0.953 56.468 57.345 0.127 0.000 1.237 158 W CB 1.097 30.599 29.460 0.069 0.000 1.378 158 W HN -0.170 nan 8.180 nan 0.000 0.454 159 V N 4.856 124.887 119.914 0.196 0.000 2.357 159 V HA 0.252 4.372 4.120 0.000 0.000 0.284 159 V C 0.119 176.248 176.094 0.058 0.000 1.018 159 V CA -1.041 61.285 62.300 0.042 0.000 0.841 159 V CB 1.233 33.066 31.823 0.017 0.000 0.991 159 V HN 0.708 nan 8.190 nan 0.000 0.437 160 N N 4.276 122.981 118.700 0.009 0.000 2.735 160 N HA -0.218 4.522 4.740 0.000 0.000 0.248 160 N C 1.163 176.729 175.510 0.093 0.000 1.083 160 N CA 1.439 54.504 53.050 0.024 0.000 0.703 160 N CB -1.057 37.438 38.487 0.015 0.000 1.005 160 N HN 1.494 nan 8.380 nan 0.000 0.550 161 G N -1.418 107.490 108.800 0.180 0.000 2.176 161 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 161 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 161 G C -0.071 175.064 174.900 0.392 0.000 0.979 161 G CA 0.848 46.084 45.100 0.226 0.000 0.641 161 G HN 0.517 nan 8.290 nan 0.000 0.530 162 K N 0.529 121.123 120.400 0.323 0.000 2.324 162 K HA 0.476 4.796 4.320 0.000 0.000 0.253 162 K C -0.107 176.449 176.600 -0.073 0.000 0.932 162 K CA -0.777 55.637 56.287 0.212 0.000 0.799 162 K CB 2.323 34.878 32.500 0.092 0.000 1.154 162 K HN 0.292 nan 8.250 nan 0.000 0.425 163 E N 2.156 121.982 120.200 -0.624 0.000 2.392 163 E HA 0.128 4.478 4.350 0.000 0.000 0.264 163 E C -0.712 175.581 176.600 -0.512 0.000 1.024 163 E CA -0.514 55.223 56.400 -1.106 0.000 0.903 163 E CB 0.773 29.594 29.700 -1.465 0.000 0.963 163 E HN 0.378 nan 8.360 nan 0.000 0.432 164 V N 1.806 121.422 119.914 -0.496 0.000 2.962 164 V HA 0.445 4.565 4.120 0.000 0.000 0.313 164 V C -0.702 175.123 176.094 -0.448 0.000 1.099 164 V CA -0.478 61.648 62.300 -0.290 0.000 0.971 164 V CB 1.778 33.510 31.823 -0.151 0.000 1.028 164 V HN 0.884 nan 8.190 nan 0.000 0.430 165 H N 0.667 119.687 119.070 -0.084 0.000 3.266 165 H HA 0.387 4.943 4.556 0.000 0.000 0.246 165 H C 1.306 176.598 175.328 -0.060 0.000 0.998 165 H CA 0.711 56.729 56.048 -0.051 0.000 1.152 165 H CB 0.644 30.379 29.762 -0.045 0.000 1.466 165 H HN 0.748 nan 8.280 nan 0.000 0.481 166 S N 0.329 116.048 115.700 0.031 0.000 2.533 166 S HA 0.349 4.819 4.470 0.000 0.000 0.282 166 S C 1.441 175.993 174.600 -0.079 0.000 1.304 166 S CA 0.762 58.948 58.200 -0.024 0.000 1.063 166 S CB 0.006 63.179 63.200 -0.045 0.000 0.881 166 S HN 0.837 nan 8.310 nan 0.000 0.493 167 G N 2.741 111.495 108.800 -0.076 0.000 2.162 167 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 167 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 167 G C -0.008 174.802 174.900 -0.151 0.000 0.976 167 G CA 0.212 45.243 45.100 -0.114 0.000 0.655 167 G HN 0.979 nan 8.290 nan 0.000 0.533 168 V N -0.153 119.697 119.914 -0.108 0.000 2.547 168 V HA 0.719 4.839 4.120 0.000 0.000 0.299 168 V C 0.262 176.358 176.094 0.003 0.000 1.040 168 V CA -0.396 61.847 62.300 -0.096 0.000 0.913 168 V CB 1.913 33.714 31.823 -0.036 0.000 0.992 168 V HN 0.590 nan 8.190 nan 0.000 0.449 169 C N 3.716 123.039 119.300 0.037 0.000 2.505 169 C HA 0.686 5.146 4.460 0.000 0.000 0.342 169 C C 0.089 175.151 174.990 0.121 0.000 1.121 169 C CA -0.112 58.946 59.018 0.067 0.000 1.306 169 C CB 0.870 28.631 27.740 0.034 0.000 1.897 169 C HN 0.983 nan 8.230 nan 0.000 0.446 170 T N 4.476 119.109 114.554 0.132 0.000 2.855 170 T HA 0.350 4.700 4.350 0.000 0.000 0.281 170 T C -0.646 174.120 174.700 0.110 0.000 1.007 170 T CA -0.294 61.893 62.100 0.146 0.000 1.009 170 T CB 1.062 70.022 68.868 0.153 0.000 0.983 170 T HN 0.657 nan 8.240 nan 0.000 0.455 171 D N 4.342 124.807 120.400 0.107 0.000 2.525 171 D HA 0.023 4.663 4.640 0.000 0.000 0.235 171 D C -0.949 175.406 176.300 0.092 0.000 1.137 171 D CA -1.252 52.803 54.000 0.092 0.000 0.868 171 D CB 0.852 41.711 40.800 0.099 0.000 1.180 171 D HN 0.287 nan 8.370 nan 0.000 0.465 172 P HA -0.155 nan 4.420 nan 0.000 0.217 172 P C 0.177 177.527 177.300 0.083 0.000 1.150 172 P CA 1.344 64.488 63.100 0.073 0.000 0.832 172 P CB 0.386 32.120 31.700 0.056 0.000 0.787 173 Q N -1.242 118.610 119.800 0.088 0.000 2.416 173 Q HA 0.659 4.999 4.340 0.000 0.000 0.281 173 Q C -3.205 172.866 176.000 0.118 0.000 1.067 173 Q CA -2.527 53.333 55.803 0.096 0.000 0.809 173 Q CB 1.410 30.197 28.738 0.082 0.000 1.418 173 Q HN -0.181 nan 8.270 nan 0.000 0.411 174 P HA 0.204 nan 4.420 nan 0.000 0.274 174 P C -1.155 176.262 177.300 0.195 0.000 1.256 174 P CA -0.519 62.693 63.100 0.188 0.000 0.795 174 P CB 0.383 32.192 31.700 0.182 0.000 1.038 175 L N -1.988 119.349 121.223 0.189 0.000 2.322 175 L HA 0.636 4.977 4.340 0.000 0.000 0.269 175 L C -0.358 176.591 176.870 0.131 0.000 1.012 175 L CA -0.739 54.189 54.840 0.145 0.000 0.815 175 L CB 0.913 43.018 42.059 0.076 0.000 1.295 175 L HN 0.078 nan 8.230 nan 0.000 0.438 176 K N 1.139 121.565 120.400 0.043 0.000 2.258 176 K HA 0.221 4.541 4.320 0.000 0.000 0.284 176 K C 0.313 176.839 176.600 -0.124 0.000 1.051 176 K CA -0.159 56.048 56.287 -0.133 0.000 0.923 176 K CB 1.351 33.772 32.500 -0.133 0.000 1.046 176 K HN 0.711 nan 8.250 nan 0.000 0.474 177 E N 1.851 121.942 120.200 -0.181 0.000 2.268 177 E HA -0.167 4.183 4.350 0.000 0.000 0.195 177 E C -0.099 176.429 176.600 -0.121 0.000 0.995 177 E CA 0.993 57.312 56.400 -0.134 0.000 0.836 177 E CB 0.238 29.845 29.700 -0.156 0.000 0.763 177 E HN 0.449 nan 8.360 nan 0.000 0.491 178 Q N -0.299 119.414 119.800 -0.144 0.000 3.064 178 Q HA 0.138 4.478 4.340 0.000 0.000 0.258 178 Q C -2.236 173.704 176.000 -0.102 0.000 0.972 178 Q CA -1.548 54.187 55.803 -0.113 0.000 0.761 178 Q CB 1.574 30.238 28.738 -0.124 0.000 1.281 178 Q HN -0.021 nan 8.270 nan 0.000 0.455 179 P HA -0.277 nan 4.420 nan 0.000 0.218 179 P C 0.965 178.243 177.300 -0.037 0.000 1.150 179 P CA 1.592 64.665 63.100 -0.046 0.000 0.841 179 P CB 0.325 32.008 31.700 -0.027 0.000 0.784 180 A N -2.317 120.479 122.820 -0.040 0.000 2.167 180 A HA 0.024 4.344 4.320 0.000 0.000 0.214 180 A C 0.713 178.276 177.584 -0.035 0.000 1.151 180 A CA 0.733 52.751 52.037 -0.031 0.000 0.735 180 A CB -0.773 18.210 19.000 -0.029 0.000 0.802 180 A HN 0.078 nan 8.150 nan 0.000 0.467 181 L N 0.143 121.333 121.223 -0.055 0.000 2.309 181 L HA 0.356 4.696 4.340 0.000 0.000 0.282 181 L C 0.682 177.520 176.870 -0.053 0.000 1.036 181 L CA -0.177 54.627 54.840 -0.061 0.000 0.806 181 L CB 0.947 42.951 42.059 -0.092 0.000 1.220 181 L HN 0.137 nan 8.230 nan 0.000 0.429 182 N N 0.810 119.493 118.700 -0.028 0.000 2.396 182 N HA -0.120 4.620 4.740 0.000 0.000 0.180 182 N C 0.146 175.661 175.510 0.009 0.000 1.028 182 N CA 0.954 54.010 53.050 0.010 0.000 0.893 182 N CB -0.065 38.438 38.487 0.028 0.000 0.967 182 N HN 0.698 nan 8.380 nan 0.000 0.440 183 D N -1.186 119.166 120.400 -0.081 0.000 2.643 183 D HA 0.103 4.743 4.640 0.000 0.000 0.244 183 D C -0.261 175.817 176.300 -0.371 0.000 1.257 183 D CA -0.413 53.452 54.000 -0.224 0.000 0.831 183 D CB -0.394 40.248 40.800 -0.262 0.000 1.043 183 D HN -0.099 nan 8.370 nan 0.000 0.488 184 S N 0.267 115.808 115.700 -0.266 0.000 2.568 184 S HA 0.126 4.596 4.470 0.000 0.000 0.282 184 S C 0.628 174.957 174.600 -0.452 0.000 1.338 184 S CA -0.522 57.479 58.200 -0.332 0.000 1.045 184 S CB 0.719 63.737 63.200 -0.302 0.000 0.873 184 S HN 0.177 nan 8.310 nan 0.000 0.516 185 R N 1.513 121.792 120.500 -0.369 0.000 2.726 185 R HA 0.294 4.634 4.340 0.000 0.000 0.272 185 R C -0.843 175.131 176.300 -0.543 0.000 1.097 185 R CA -0.009 55.915 56.100 -0.295 0.000 1.198 185 R CB 0.317 30.459 30.300 -0.263 0.000 1.114 185 R HN 0.647 nan 8.270 nan 0.000 0.550 186 Y N -1.144 118.883 120.300 -0.455 0.000 2.587 186 Y HA 0.619 5.169 4.550 0.000 0.000 0.337 186 Y C 0.000 175.414 175.900 -0.812 0.000 1.065 186 Y CA -0.869 56.820 58.100 -0.685 0.000 1.126 186 Y CB 2.063 39.949 38.460 -0.956 0.000 1.279 186 Y HN 0.603 nan 8.280 nan 0.000 0.489 187 A N 1.571 124.269 122.820 -0.205 0.000 2.486 187 A HA 0.796 5.116 4.320 0.000 0.000 0.300 187 A C -2.288 175.433 177.584 0.229 0.000 1.048 187 A CA -0.596 51.471 52.037 0.050 0.000 0.696 187 A CB 1.629 20.651 19.000 0.035 0.000 1.278 187 A HN 0.626 nan 8.150 nan 0.000 0.405 188 L N 1.604 123.040 121.223 0.355 0.000 2.422 188 L HA 0.839 5.179 4.340 0.000 0.000 0.264 188 L C -0.109 176.872 176.870 0.186 0.000 0.984 188 L CA 0.173 55.181 54.840 0.281 0.000 0.819 188 L CB 2.334 44.599 42.059 0.345 0.000 1.330 188 L HN 1.056 nan 8.230 nan 0.000 0.410 189 S N 2.232 118.017 115.700 0.141 0.000 2.566 189 S HA 0.939 5.409 4.470 0.000 0.000 0.298 189 S C -0.759 173.929 174.600 0.146 0.000 1.083 189 S CA -0.475 57.800 58.200 0.124 0.000 0.978 189 S CB 1.811 65.060 63.200 0.081 0.000 1.073 189 S HN 0.889 nan 8.310 nan 0.000 0.491 190 S N 0.311 116.132 115.700 0.201 0.000 2.556 190 S HA 0.769 5.240 4.470 0.000 0.000 0.271 190 S C -1.697 173.135 174.600 0.387 0.000 1.135 190 S CA -0.883 57.499 58.200 0.304 0.000 0.858 190 S CB 1.181 64.617 63.200 0.392 0.000 1.114 190 S HN 0.843 nan 8.310 nan 0.000 0.468 191 R N 1.352 122.013 120.500 0.269 0.000 2.686 191 R HA 0.756 5.096 4.340 0.000 0.000 0.286 191 R C -1.519 174.634 176.300 -0.244 0.000 0.969 191 R CA -0.727 55.410 56.100 0.062 0.000 0.898 191 R CB 1.565 31.857 30.300 -0.013 0.000 1.183 191 R HN 0.428 nan 8.270 nan 0.000 0.456 192 L N 1.282 122.137 121.223 -0.615 0.000 2.372 192 L HA 0.548 4.888 4.340 0.000 0.000 0.274 192 L C -1.039 175.536 176.870 -0.492 0.000 0.988 192 L CA -0.397 53.929 54.840 -0.857 0.000 0.833 192 L CB 1.494 42.536 42.059 -1.694 0.000 1.236 192 L HN 0.611 nan 8.230 nan 0.000 0.410 193 R N 4.269 124.583 120.500 -0.310 0.000 2.445 193 R HA 0.848 5.188 4.340 0.000 0.000 0.308 193 R C -1.083 175.131 176.300 -0.143 0.000 0.961 193 R CA -0.527 55.450 56.100 -0.204 0.000 0.862 193 R CB 1.507 31.722 30.300 -0.142 0.000 1.144 193 R HN 0.647 nan 8.270 nan 0.000 0.447 194 V N 0.332 120.200 119.914 -0.077 0.000 3.158 194 V HA 0.643 4.763 4.120 0.000 0.000 0.311 194 V C -0.130 176.007 176.094 0.071 0.000 1.181 194 V CA -0.990 61.318 62.300 0.013 0.000 1.054 194 V CB 1.677 33.616 31.823 0.193 0.000 1.085 194 V HN 0.886 nan 8.190 nan 0.000 0.446 195 S N 0.724 116.497 115.700 0.121 0.000 2.593 195 S HA 0.549 5.020 4.470 0.000 0.000 0.269 195 S C 1.327 176.058 174.600 0.218 0.000 1.334 195 S CA 0.107 58.390 58.200 0.138 0.000 1.015 195 S CB 1.099 64.380 63.200 0.136 0.000 0.912 195 S HN 1.961 nan 8.310 nan 0.000 0.541 196 A N 2.017 124.938 122.820 0.169 0.000 1.940 196 A HA -0.069 4.251 4.320 0.000 0.000 0.219 196 A C 2.446 180.174 177.584 0.240 0.000 1.176 196 A CA 2.112 54.274 52.037 0.207 0.000 0.631 196 A CB -2.007 17.079 19.000 0.143 0.000 0.814 196 A HN 1.184 nan 8.150 nan 0.000 0.446 197 T N -3.397 111.276 114.554 0.198 0.000 2.788 197 T HA -0.168 4.182 4.350 0.000 0.000 0.268 197 T C 1.715 176.543 174.700 0.212 0.000 1.044 197 T CA 1.497 63.700 62.100 0.171 0.000 1.139 197 T CB -0.521 68.433 68.868 0.143 0.000 0.867 197 T HN 0.287 nan 8.240 nan 0.000 0.454 198 F N 0.700 120.744 119.950 0.157 0.000 2.146 198 F HA 0.103 4.630 4.527 0.000 0.000 0.298 198 F C 2.336 178.318 175.800 0.304 0.000 1.096 198 F CA 0.894 59.013 58.000 0.199 0.000 1.275 198 F CB -0.389 38.739 39.000 0.213 0.000 1.008 198 F HN 0.299 nan 8.300 nan 0.000 0.480 199 W N 1.286 122.743 121.300 0.262 0.000 2.388 199 W HA -0.188 4.472 4.660 0.000 0.000 0.294 199 W C 1.500 178.073 176.519 0.091 0.000 1.212 199 W CA 1.404 58.842 57.345 0.155 0.000 1.271 199 W CB -0.389 29.094 29.460 0.038 0.000 1.126 199 W HN 0.149 nan 8.180 nan 0.000 0.535 200 Q N -0.064 119.680 119.800 -0.094 0.000 2.515 200 Q HA -0.106 4.235 4.340 0.000 0.000 0.212 200 Q C 0.001 175.880 176.000 -0.202 0.000 0.970 200 Q CA 0.456 56.138 55.803 -0.201 0.000 0.941 200 Q CB -0.238 28.496 28.738 -0.007 0.000 0.998 200 Q HN -0.001 nan 8.270 nan 0.000 0.518 201 D N 0.808 121.086 120.400 -0.203 0.000 2.380 201 D HA 0.087 4.727 4.640 0.000 0.000 0.230 201 D C -2.006 174.190 176.300 -0.172 0.000 1.154 201 D CA -2.428 51.467 54.000 -0.176 0.000 0.859 201 D CB 1.459 42.135 40.800 -0.207 0.000 1.045 201 D HN -0.124 nan 8.370 nan 0.000 0.495 202 P HA -0.037 nan 4.420 nan 0.000 0.229 202 P C 0.810 178.163 177.300 0.088 0.000 1.150 202 P CA 0.732 63.804 63.100 -0.046 0.000 0.765 202 P CB 0.229 31.884 31.700 -0.076 0.000 0.783 203 R N -1.440 119.085 120.500 0.041 0.000 2.276 203 R HA 0.106 4.446 4.340 0.000 0.000 0.196 203 R C 0.361 176.737 176.300 0.128 0.000 0.961 203 R CA 0.126 56.299 56.100 0.122 0.000 1.024 203 R CB -0.341 29.972 30.300 0.022 0.000 0.940 203 R HN 0.351 nan 8.270 nan 0.000 0.480 204 N N 1.345 120.006 118.700 -0.064 0.000 2.458 204 N HA 0.010 4.750 4.740 0.000 0.000 0.270 204 N C -0.869 174.422 175.510 -0.365 0.000 1.102 204 N CA -0.097 52.751 53.050 -0.338 0.000 0.967 204 N CB 0.716 38.763 38.487 -0.734 0.000 1.078 204 N HN 0.114 nan 8.380 nan 0.000 0.471 205 H N 3.475 122.089 119.070 -0.760 0.000 2.466 205 H HA 0.321 4.877 4.556 0.000 0.000 0.338 205 H C -1.352 173.554 175.328 -0.704 0.000 1.091 205 H CA -0.539 54.915 56.048 -0.990 0.000 1.207 205 H CB 0.638 29.629 29.762 -1.285 0.000 1.466 205 H HN 0.421 nan 8.280 nan 0.000 0.493 206 F N 3.980 123.542 119.950 -0.647 0.000 2.507 206 F HA 0.452 4.979 4.527 0.000 0.000 0.325 206 F C 0.340 175.953 175.800 -0.311 0.000 1.116 206 F CA -0.827 57.057 58.000 -0.193 0.000 0.930 206 F CB 1.784 40.865 39.000 0.135 0.000 1.146 206 F HN 0.348 nan 8.300 nan 0.000 0.447 207 R N 2.257 122.842 120.500 0.142 0.000 2.574 207 R HA 0.617 4.957 4.340 0.000 0.000 0.288 207 R C -1.823 174.537 176.300 0.101 0.000 1.004 207 R CA -0.529 55.614 56.100 0.072 0.000 0.895 207 R CB 1.735 32.074 30.300 0.065 0.000 1.191 207 R HN 0.886 nan 8.270 nan 0.000 0.444 208 c N 4.456 122.940 118.600 -0.192 0.000 2.273 208 c HA 0.409 4.979 4.570 0.000 0.000 0.328 208 c C -0.297 173.636 174.090 -0.261 0.000 1.275 208 c CA -0.225 55.769 56.329 -0.559 0.000 1.704 208 c CB 0.786 42.787 42.510 -0.849 0.000 2.326 208 c HN 0.890 nan 8.230 nan 0.000 0.517 209 Q N 4.616 124.324 119.800 -0.152 0.000 2.316 209 Q HA 0.692 5.032 4.340 0.000 0.000 0.264 209 Q C -1.680 174.258 176.000 -0.104 0.000 0.987 209 Q CA -0.477 55.265 55.803 -0.102 0.000 0.852 209 Q CB 1.744 30.444 28.738 -0.062 0.000 1.287 209 Q HN 0.677 nan 8.270 nan 0.000 0.448 210 V N 4.065 123.903 119.914 -0.127 0.000 2.376 210 V HA 0.197 4.317 4.120 0.000 0.000 0.287 210 V C -0.610 175.401 176.094 -0.138 0.000 1.015 210 V CA -0.761 61.456 62.300 -0.138 0.000 0.834 210 V CB 1.417 33.131 31.823 -0.182 0.000 1.001 210 V HN 0.787 nan 8.190 nan 0.000 0.428 211 Q N 4.131 123.849 119.800 -0.137 0.000 2.294 211 Q HA 0.449 4.789 4.340 0.000 0.000 0.257 211 Q C -1.290 174.523 176.000 -0.311 0.000 0.955 211 Q CA 0.044 55.707 55.803 -0.233 0.000 0.936 211 Q CB 1.040 29.643 28.738 -0.225 0.000 1.188 211 Q HN 0.586 nan 8.270 nan 0.000 0.420 212 F N 4.582 124.228 119.950 -0.507 0.000 2.469 212 F HA 0.505 5.032 4.527 0.000 0.000 0.332 212 F C -1.668 173.785 175.800 -0.579 0.000 1.103 212 F CA -0.958 56.771 58.000 -0.451 0.000 0.979 212 F CB 0.990 39.822 39.000 -0.279 0.000 1.137 212 F HN 0.551 nan 8.300 nan 0.000 0.463 213 Y N 4.722 124.397 120.300 -1.042 0.000 2.356 213 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 213 Y C 0.530 175.783 175.900 -1.078 0.000 0.958 213 Y CA -0.238 57.399 58.100 -0.772 0.000 1.196 213 Y CB 1.450 39.595 38.460 -0.525 0.000 1.137 213 Y HN 0.779 nan 8.280 nan 0.000 0.485 214 G N 2.177 110.603 108.800 -0.623 0.000 3.377 214 G HA2 0.475 4.435 3.960 0.000 0.000 0.182 214 G HA3 0.475 4.435 3.960 0.000 0.000 0.182 214 G C -0.588 174.249 174.900 -0.105 0.000 1.166 214 G CA -0.907 43.969 45.100 -0.375 0.000 0.771 214 G HN 0.397 nan 8.290 nan 0.000 0.701 215 L N 1.086 122.270 121.223 -0.065 0.000 2.475 215 L HA 0.483 4.824 4.340 0.000 0.000 0.253 215 L C 0.835 177.676 176.870 -0.048 0.000 1.198 215 L CA -0.384 54.424 54.840 -0.054 0.000 0.814 215 L CB 1.202 43.196 42.059 -0.109 0.000 1.134 215 L HN 0.632 nan 8.230 nan 0.000 0.478 216 S N -1.361 114.324 115.700 -0.025 0.000 2.751 216 S HA 0.323 4.793 4.470 0.000 0.000 0.310 216 S C 0.492 175.084 174.600 -0.013 0.000 1.128 216 S CA -0.922 57.269 58.200 -0.015 0.000 0.931 216 S CB 1.643 64.845 63.200 0.003 0.000 1.177 216 S HN 0.613 nan 8.310 nan 0.000 0.530 217 E N 1.005 121.201 120.200 -0.006 0.000 2.097 217 E HA -0.178 4.172 4.350 0.000 0.000 0.196 217 E C 0.992 177.601 176.600 0.015 0.000 1.000 217 E CA 1.287 57.688 56.400 0.001 0.000 0.804 217 E CB -0.345 29.357 29.700 0.003 0.000 0.740 217 E HN 0.509 nan 8.360 nan 0.000 0.454 218 N N 1.396 120.106 118.700 0.016 0.000 2.571 218 N HA -0.045 4.695 4.740 0.000 0.000 0.189 218 N C -0.342 175.190 175.510 0.037 0.000 1.154 218 N CA 0.608 53.672 53.050 0.024 0.000 0.907 218 N CB 0.043 38.540 38.487 0.017 0.000 0.977 218 N HN 0.167 nan 8.380 nan 0.000 0.449 219 D N 1.312 121.738 120.400 0.044 0.000 2.255 219 D HA 0.119 4.759 4.640 0.000 0.000 0.249 219 D C 0.425 176.794 176.300 0.115 0.000 1.078 219 D CA 0.004 54.048 54.000 0.073 0.000 0.896 219 D CB 1.450 42.291 40.800 0.067 0.000 1.194 219 D HN -0.061 nan 8.370 nan 0.000 0.429 220 E N 1.164 121.444 120.200 0.134 0.000 2.354 220 E HA 0.060 4.410 4.350 0.000 0.000 0.269 220 E C 0.060 176.837 176.600 0.296 0.000 1.036 220 E CA -0.166 56.327 56.400 0.155 0.000 0.876 220 E CB 2.001 31.755 29.700 0.091 0.000 1.009 220 E HN 0.632 nan 8.360 nan 0.000 0.416 221 W N 1.341 122.638 121.300 -0.005 0.000 4.677 221 W HA -0.128 4.533 4.660 0.000 0.000 0.187 221 W C -0.103 176.408 176.519 -0.012 0.000 1.786 221 W CA 0.660 57.998 57.345 -0.011 0.000 2.308 221 W CB 0.245 29.699 29.460 -0.010 0.000 1.158 221 W HN 0.582 nan 8.180 nan 0.000 0.865 222 T N 1.995 116.545 114.554 -0.007 0.000 3.044 222 T HA -0.310 4.040 4.350 0.000 0.000 0.450 222 T C -0.390 174.099 174.700 -0.350 0.000 0.774 222 T CA 1.669 63.697 62.100 -0.121 0.000 2.290 222 T CB -1.359 67.466 68.868 -0.071 0.000 1.648 222 T HN 0.449 nan 8.240 nan 0.000 0.569 223 Q N 1.365 120.875 119.800 -0.483 0.000 2.489 223 Q HA 0.436 4.776 4.340 0.000 0.000 0.202 223 Q C 1.302 177.190 176.000 -0.187 0.000 0.853 223 Q CA 1.073 56.566 55.803 -0.517 0.000 0.539 223 Q CB 0.761 28.893 28.738 -1.011 0.000 3.308 223 Q HN 0.742 nan 8.270 nan 0.000 0.362 224 D N -1.856 118.508 120.400 -0.060 0.000 1.521 224 D HA -0.018 4.622 4.640 0.000 0.000 0.712 224 D C 0.080 176.454 176.300 0.122 0.000 0.743 224 D CA -0.219 53.799 54.000 0.031 0.000 1.202 224 D CB 0.069 40.870 40.800 0.002 0.000 1.434 224 D HN 0.269 nan 8.370 nan 0.000 0.482 225 R N 1.930 122.539 120.500 0.181 0.000 2.594 225 R HA 0.543 4.883 4.340 0.000 0.000 0.272 225 R C 0.075 176.601 176.300 0.377 0.000 1.074 225 R CA 0.170 56.423 56.100 0.254 0.000 1.105 225 R CB 0.905 31.378 30.300 0.287 0.000 1.008 225 R HN 0.104 nan 8.270 nan 0.000 0.472 226 A N 3.819 126.762 122.820 0.205 0.000 2.511 226 A HA 0.047 4.367 4.320 0.000 0.000 0.242 226 A C -0.136 177.404 177.584 -0.073 0.000 1.069 226 A CA -0.075 52.023 52.037 0.102 0.000 0.763 226 A CB 0.115 19.132 19.000 0.029 0.000 1.001 226 A HN 0.840 nan 8.150 nan 0.000 0.498 227 K N 3.946 124.153 120.400 -0.322 0.000 2.466 227 K HA 0.044 4.364 4.320 0.000 0.000 0.278 227 K C -1.959 174.265 176.600 -0.627 0.000 1.048 227 K CA -0.893 54.797 56.287 -0.994 0.000 1.088 227 K CB 0.406 32.509 32.500 -0.660 0.000 0.884 227 K HN 0.459 nan 8.250 nan 0.000 0.478 228 P HA -0.011 nan 4.420 nan 0.000 0.235 228 P C -0.065 177.172 177.300 -0.105 0.000 1.765 228 P CA -0.247 62.675 63.100 -0.297 0.000 1.034 228 P CB -0.265 31.273 31.700 -0.269 0.000 1.984 229 V N -0.533 119.310 119.914 -0.118 0.000 3.214 229 V HA 0.354 4.474 4.120 0.000 0.000 0.306 229 V C 0.622 176.725 176.094 0.015 0.000 1.078 229 V CA -0.361 61.899 62.300 -0.067 0.000 1.077 229 V CB -0.324 31.445 31.823 -0.090 0.000 1.121 229 V HN 0.131 nan 8.190 nan 0.000 0.468 230 T N 4.219 118.736 114.554 -0.062 0.000 2.908 230 T HA 0.384 4.734 4.350 0.000 0.000 0.301 230 T C 0.001 174.647 174.700 -0.091 0.000 1.019 230 T CA 0.496 62.513 62.100 -0.139 0.000 1.152 230 T CB -0.366 68.420 68.868 -0.136 0.000 0.966 230 T HN 1.064 nan 8.240 nan 0.000 0.540 231 Q N 2.022 121.767 119.800 -0.090 0.000 2.804 231 Q HA 0.567 4.907 4.340 0.000 0.000 0.302 231 Q C -1.837 174.099 176.000 -0.105 0.000 0.885 231 Q CA -1.040 54.717 55.803 -0.078 0.000 0.759 231 Q CB 1.080 29.802 28.738 -0.026 0.000 1.465 231 Q HN 0.508 nan 8.270 nan 0.000 0.432 232 I N 1.362 121.868 120.570 -0.107 0.000 2.404 232 I HA 0.543 4.713 4.170 0.000 0.000 0.293 232 I C -0.876 175.178 176.117 -0.104 0.000 0.992 232 I CA -1.243 59.985 61.300 -0.120 0.000 1.149 232 I CB 2.119 40.038 38.000 -0.136 0.000 1.315 232 I HN 0.384 nan 8.210 nan 0.000 0.446 233 V N 4.859 124.707 119.914 -0.109 0.000 2.540 233 V HA 0.520 4.640 4.120 0.000 0.000 0.302 233 V C -0.196 175.833 176.094 -0.108 0.000 1.035 233 V CA -0.344 61.896 62.300 -0.100 0.000 0.873 233 V CB 1.800 33.561 31.823 -0.104 0.000 0.992 233 V HN 0.790 nan 8.190 nan 0.000 0.428 234 S N 2.153 117.797 115.700 -0.094 0.000 2.634 234 S HA 0.961 5.431 4.470 0.000 0.000 0.296 234 S C -0.426 174.132 174.600 -0.071 0.000 1.104 234 S CA -0.471 57.670 58.200 -0.098 0.000 0.920 234 S CB 2.136 65.274 63.200 -0.102 0.000 1.111 234 S HN 1.175 nan 8.310 nan 0.000 0.493 235 A N 1.443 124.217 122.820 -0.076 0.000 2.515 235 A HA 0.803 5.123 4.320 0.000 0.000 0.298 235 A C -0.971 176.595 177.584 -0.030 0.000 1.059 235 A CA -0.794 51.214 52.037 -0.048 0.000 0.698 235 A CB 1.354 20.314 19.000 -0.067 0.000 1.289 235 A HN 0.846 nan 8.150 nan 0.000 0.404 236 E N 0.427 120.634 120.200 0.012 0.000 2.433 236 E HA 0.861 5.211 4.350 0.000 0.000 0.273 236 E C -0.704 175.938 176.600 0.069 0.000 0.950 236 E CA -0.995 55.405 56.400 -0.001 0.000 0.796 236 E CB 2.234 31.943 29.700 0.014 0.000 1.330 236 E HN 1.512 nan 8.360 nan 0.000 0.455 237 A N 0.490 123.339 122.820 0.048 0.000 2.604 237 A HA 0.576 4.897 4.320 0.000 0.000 0.295 237 A C -2.257 175.465 177.584 0.231 0.000 1.067 237 A CA -0.868 51.314 52.037 0.243 0.000 0.683 237 A CB 0.837 20.031 19.000 0.324 0.000 1.281 237 A HN 0.576 nan 8.150 nan 0.000 0.407 238 W N 0.702 122.154 121.300 0.254 0.000 2.639 238 W HA 0.591 5.251 4.660 0.000 0.000 0.347 238 W C 0.863 177.312 176.519 -0.116 0.000 1.067 238 W CA 0.300 57.750 57.345 0.176 0.000 1.218 238 W CB 1.775 31.286 29.460 0.086 0.000 1.393 238 W HN 1.100 nan 8.180 nan 0.000 0.557 239 G N 1.473 110.290 108.800 0.027 0.000 2.636 239 G HA2 0.547 4.508 3.960 0.000 0.000 0.246 239 G HA3 0.547 4.508 3.960 0.000 0.000 0.246 239 G C -0.680 173.863 174.900 -0.595 0.000 1.216 239 G CA -0.610 44.053 45.100 -0.727 0.000 0.854 239 G HN 0.567 nan 8.290 nan 0.000 0.572 240 R N -0.901 119.108 120.500 -0.818 0.000 2.629 240 R HA 0.593 4.933 4.340 0.000 0.000 0.266 240 R C 0.245 176.386 176.300 -0.266 0.000 1.051 240 R CA -0.329 55.553 56.100 -0.364 0.000 0.895 240 R CB 1.238 31.420 30.300 -0.196 0.000 1.246 240 R HN 0.511 nan 8.270 nan 0.000 0.459 241 A N 1.645 124.387 122.820 -0.130 0.000 2.067 241 A HA 0.029 4.350 4.320 0.000 0.000 0.217 241 A C 0.073 177.652 177.584 -0.009 0.000 1.156 241 A CA 0.860 52.859 52.037 -0.064 0.000 0.683 241 A CB -0.585 18.387 19.000 -0.046 0.000 0.808 241 A HN 0.856 nan 8.150 nan 0.000 0.455 242 D N 0.000 120.402 120.400 0.003 0.000 6.856 242 D HA 0.000 4.640 4.640 0.000 0.000 0.175 242 D CA 0.000 54.026 54.000 0.043 0.000 0.868 242 D CB 0.000 40.835 40.800 0.058 0.000 0.688 242 D HN 0.000 nan 8.370 nan 0.000 0.683