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 2v23_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPLVHVASVE KGRSYEDFQK VYNAIALKLR EDDEYDNAIG YGPVLVRLAW DATA SEQUENCE HTSGTWDKHD NTGGSYGGTY RFKKEFNDPS NAGLQNGFKF LEPIHKEFPW DATA SEQUENCE ISSGDLFSLG GVTAVQEMQG PKIPWRCGRV DTPEDTTPDN GRLPDADKDA DATA SEQUENCE DYVRTFFQRL NMNDREVVAL MGAHALGKTH LKRSGYEGPW GAANNVFTNE DATA SEQUENCE FYLNLLNENW KLEKNDANNE QWDSKSGYMM LPTDYSLIQD PKYLSIVKEY DATA SEQUENCE ANDQDKFFKD FSKAFEKLLE NGITFPKDAP SPFIFKTLEE QGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.674 174.700 -0.044 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 P HA 0.348 nan 4.420 nan 0.000 0.263 3 P C 0.274 177.514 177.300 -0.099 0.000 1.162 3 P CA -0.485 62.574 63.100 -0.068 0.000 0.758 3 P CB 0.068 31.735 31.700 -0.055 0.000 0.773 4 L N 2.691 123.828 121.223 -0.143 0.000 2.483 4 L HA 0.111 4.775 4.340 0.541 0.000 0.275 4 L C 0.727 177.402 176.870 -0.326 0.000 1.220 4 L CA -0.379 54.314 54.840 -0.246 0.000 0.833 4 L CB 0.065 41.907 42.059 -0.361 0.000 1.102 4 L HN 0.211 nan 8.230 nan 0.000 0.490 5 V N 0.642 120.363 119.914 -0.322 0.000 2.417 5 V HA 0.374 4.819 4.120 0.541 0.000 0.291 5 V C -0.338 175.520 176.094 -0.393 0.000 1.024 5 V CA -0.534 61.588 62.300 -0.296 0.000 0.861 5 V CB 1.226 32.955 31.823 -0.158 0.000 0.985 5 V HN 0.897 nan 8.190 nan 0.000 0.436 6 H N 2.671 121.516 119.070 -0.375 0.000 2.685 6 H HA 0.521 5.399 4.556 0.536 0.000 0.307 6 H C -0.683 174.252 175.328 -0.656 0.000 1.017 6 H CA -0.728 54.854 56.048 -0.776 0.000 1.237 6 H CB 1.704 30.631 29.762 -1.391 0.000 1.409 6 H HN 0.474 nan 8.280 nan 0.000 0.488 7 V N 2.775 122.552 119.914 -0.228 0.000 2.432 7 V HA 0.318 4.763 4.120 0.541 0.000 0.275 7 V C 0.628 176.741 176.094 0.032 0.000 1.043 7 V CA -0.863 61.366 62.300 -0.118 0.000 0.925 7 V CB 1.052 32.851 31.823 -0.040 0.000 0.985 7 V HN 0.880 nan 8.190 nan 0.000 0.466 8 A N 4.061 126.826 122.820 -0.092 0.000 2.520 8 A HA 0.430 5.075 4.320 0.541 0.000 0.245 8 A C 0.528 178.151 177.584 0.064 0.000 1.072 8 A CA 0.351 52.379 52.037 -0.015 0.000 0.761 8 A CB 0.226 19.080 19.000 -0.244 0.000 1.004 8 A HN 0.900 nan 8.150 nan 0.000 0.499 9 S N 2.673 118.430 115.700 0.094 0.000 2.756 9 S HA 0.437 5.231 4.470 0.541 0.000 0.303 9 S C -0.489 174.181 174.600 0.116 0.000 1.135 9 S CA -0.615 57.643 58.200 0.097 0.000 1.066 9 S CB 0.538 63.797 63.200 0.099 0.000 1.008 9 S HN 0.758 nan 8.310 nan 0.000 0.482 10 V N 5.078 125.073 119.914 0.136 0.000 2.540 10 V HA 0.060 4.504 4.120 0.541 0.000 0.297 10 V C 0.537 176.764 176.094 0.222 0.000 1.024 10 V CA 0.010 62.432 62.300 0.204 0.000 1.105 10 V CB -0.144 31.803 31.823 0.206 0.000 0.938 10 V HN 0.841 nan 8.190 nan 0.000 0.482 11 E N 3.662 124.055 120.200 0.322 0.000 2.608 11 E HA -0.035 4.640 4.350 0.541 0.000 0.259 11 E C 0.336 177.035 176.600 0.164 0.000 0.951 11 E CA 0.314 56.888 56.400 0.290 0.000 0.945 11 E CB 0.155 30.141 29.700 0.478 0.000 0.916 11 E HN 0.514 nan 8.360 nan 0.000 0.477 12 K N 2.012 122.473 120.400 0.102 0.000 2.466 12 K HA 0.002 4.647 4.320 0.541 0.000 0.278 12 K C 0.951 177.541 176.600 -0.017 0.000 1.048 12 K CA 0.993 57.309 56.287 0.048 0.000 1.088 12 K CB -0.143 32.380 32.500 0.037 0.000 0.884 12 K HN 0.739 nan 8.250 nan 0.000 0.478 13 G N 3.463 112.263 108.800 -0.000 0.000 2.184 13 G HA2 -0.257 4.027 3.960 0.541 0.000 0.264 13 G HA3 -0.257 4.027 3.960 0.541 0.000 0.264 13 G C -0.052 174.803 174.900 -0.074 0.000 0.975 13 G CA 0.034 45.112 45.100 -0.037 0.000 0.642 13 G HN 0.572 nan 8.290 nan 0.000 0.536 14 R N 0.709 121.167 120.500 -0.070 0.000 2.490 14 R HA 0.698 5.362 4.340 0.541 0.000 0.278 14 R C 0.617 176.995 176.300 0.130 0.000 1.069 14 R CA 0.546 56.554 56.100 -0.153 0.000 1.080 14 R CB 1.343 31.430 30.300 -0.354 0.000 1.030 14 R HN 0.772 nan 8.270 nan 0.000 0.491 15 S N -0.037 115.715 115.700 0.086 0.000 2.794 15 S HA 0.176 4.971 4.470 0.541 0.000 0.299 15 S C 0.845 175.530 174.600 0.141 0.000 1.179 15 S CA -0.842 57.502 58.200 0.241 0.000 0.838 15 S CB 0.568 63.857 63.200 0.149 0.000 1.206 15 S HN 0.694 nan 8.310 nan 0.000 0.523 16 Y N 1.259 121.424 120.300 -0.225 0.000 2.062 16 Y HA -0.242 4.632 4.550 0.540 0.000 0.276 16 Y C 2.888 178.706 175.900 -0.138 0.000 1.189 16 Y CA 3.550 61.301 58.100 -0.583 0.000 1.130 16 Y CB -1.022 37.227 38.460 -0.352 0.000 0.959 16 Y HN 0.929 nan 8.280 nan 0.000 0.499 17 E N 0.406 120.580 120.200 -0.044 0.000 2.118 17 E HA -0.252 4.423 4.350 0.541 0.000 0.195 17 E C 1.733 178.227 176.600 -0.176 0.000 0.992 17 E CA 1.726 58.062 56.400 -0.108 0.000 0.804 17 E CB -0.953 28.746 29.700 -0.002 0.000 0.741 17 E HN 0.750 nan 8.360 nan 0.000 0.458 18 D N -0.676 119.596 120.400 -0.212 0.000 2.097 18 D HA -0.091 4.873 4.640 0.541 0.000 0.195 18 D C 1.871 178.005 176.300 -0.276 0.000 0.989 18 D CA 1.406 55.219 54.000 -0.311 0.000 0.827 18 D CB -0.281 40.103 40.800 -0.693 0.000 0.966 18 D HN 0.547 nan 8.370 nan 0.000 0.456 19 F N 0.876 120.787 119.950 -0.065 0.000 2.259 19 F HA -0.107 4.745 4.527 0.542 0.000 0.298 19 F C 2.694 178.134 175.800 -0.600 0.000 1.088 19 F CA 0.462 58.362 58.000 -0.168 0.000 1.358 19 F CB -0.239 38.855 39.000 0.156 0.000 1.040 19 F HN -0.138 nan 8.300 nan 0.000 0.505 20 Q N 1.240 120.802 119.800 -0.397 0.000 2.124 20 Q HA -0.171 4.493 4.340 0.541 0.000 0.202 20 Q C 1.868 177.667 176.000 -0.334 0.000 0.977 20 Q CA 1.697 57.208 55.803 -0.487 0.000 0.850 20 Q CB -0.189 28.285 28.738 -0.441 0.000 0.901 20 Q HN 0.279 nan 8.270 nan 0.000 0.429 21 K N -0.870 119.364 120.400 -0.276 0.000 2.057 21 K HA -0.107 4.537 4.320 0.541 0.000 0.207 21 K C 1.973 178.282 176.600 -0.486 0.000 1.049 21 K CA 1.504 57.655 56.287 -0.226 0.000 0.931 21 K CB -0.097 32.365 32.500 -0.062 0.000 0.714 21 K HN 0.083 nan 8.250 nan 0.000 0.440 22 V N 0.616 120.070 119.914 -0.768 0.000 2.307 22 V HA -0.272 4.173 4.120 0.541 0.000 0.245 22 V C 2.035 177.782 176.094 -0.579 0.000 1.045 22 V CA 1.665 63.366 62.300 -0.998 0.000 1.024 22 V CB -0.660 30.612 31.823 -0.918 0.000 0.651 22 V HN 0.275 nan 8.190 nan 0.000 0.449 23 Y N 1.698 121.583 120.300 -0.692 0.000 2.069 23 Y HA -0.360 4.515 4.550 0.540 0.000 0.278 23 Y C 2.462 178.154 175.900 -0.348 0.000 1.175 23 Y CA 2.495 60.237 58.100 -0.597 0.000 1.134 23 Y CB -0.481 37.469 38.460 -0.849 0.000 0.965 23 Y HN 0.336 nan 8.280 nan 0.000 0.498 24 N N -0.215 118.487 118.700 0.002 0.000 2.120 24 N HA -0.217 4.847 4.740 0.541 0.000 0.188 24 N C 1.962 177.437 175.510 -0.057 0.000 1.024 24 N CA 0.767 53.837 53.050 0.034 0.000 0.852 24 N CB -0.339 38.163 38.487 0.026 0.000 1.003 24 N HN 0.499 nan 8.380 nan 0.000 0.424 25 A N 1.333 124.094 122.820 -0.100 0.000 1.902 25 A HA -0.096 4.548 4.320 0.541 0.000 0.217 25 A C 2.121 179.641 177.584 -0.105 0.000 1.181 25 A CA 0.970 52.980 52.037 -0.046 0.000 0.623 25 A CB -0.573 18.488 19.000 0.102 0.000 0.818 25 A HN 0.173 nan 8.150 nan 0.000 0.443 26 I N -0.146 120.321 120.570 -0.172 0.000 2.142 26 I HA -0.293 4.202 4.170 0.541 0.000 0.240 26 I C 2.989 179.075 176.117 -0.052 0.000 1.078 26 I CA 1.182 62.423 61.300 -0.098 0.000 1.343 26 I CB -0.406 37.479 38.000 -0.191 0.000 1.046 26 I HN 0.343 nan 8.210 nan 0.000 0.405 27 A N 0.819 123.515 122.820 -0.206 0.000 1.908 27 A HA -0.164 4.480 4.320 0.541 0.000 0.218 27 A C 2.312 179.887 177.584 -0.015 0.000 1.181 27 A CA 1.521 53.470 52.037 -0.146 0.000 0.627 27 A CB -0.870 18.021 19.000 -0.182 0.000 0.818 27 A HN 0.390 nan 8.150 nan 0.000 0.445 28 L N -0.930 120.286 121.223 -0.013 0.000 2.056 28 L HA -0.153 4.511 4.340 0.541 0.000 0.207 28 L C 2.621 179.502 176.870 0.019 0.000 1.078 28 L CA 1.804 56.649 54.840 0.009 0.000 0.749 28 L CB -0.330 41.728 42.059 -0.002 0.000 0.901 28 L HN 0.424 nan 8.230 nan 0.000 0.433 29 K N 0.439 120.836 120.400 -0.005 0.000 2.097 29 K HA -0.151 4.493 4.320 0.541 0.000 0.205 29 K C 2.158 178.895 176.600 0.227 0.000 1.050 29 K CA 1.024 57.290 56.287 -0.035 0.000 0.938 29 K CB -0.002 32.254 32.500 -0.407 0.000 0.718 29 K HN 0.219 nan 8.250 nan 0.000 0.442 30 L N 0.577 122.003 121.223 0.338 0.000 2.042 30 L HA -0.197 4.468 4.340 0.541 0.000 0.210 30 L C 2.812 179.790 176.870 0.180 0.000 1.076 30 L CA 1.366 56.368 54.840 0.269 0.000 0.749 30 L CB -0.378 41.738 42.059 0.094 0.000 0.893 30 L HN 0.263 nan 8.230 nan 0.000 0.432 31 R N 0.093 120.665 120.500 0.119 0.000 2.075 31 R HA -0.226 4.438 4.340 0.541 0.000 0.232 31 R C 2.194 178.556 176.300 0.102 0.000 1.126 31 R CA 1.779 57.935 56.100 0.093 0.000 0.963 31 R CB -0.006 30.333 30.300 0.064 0.000 0.858 31 R HN 0.232 nan 8.270 nan 0.000 0.435 32 E N 0.963 121.222 120.200 0.098 0.000 2.046 32 E HA -0.114 4.561 4.350 0.541 0.000 0.190 32 E C -0.115 176.558 176.600 0.121 0.000 0.982 32 E CA 1.369 57.818 56.400 0.081 0.000 0.800 32 E CB -0.019 29.703 29.700 0.037 0.000 0.756 32 E HN 0.200 nan 8.360 nan 0.000 0.449 33 D N 1.518 122.032 120.400 0.189 0.000 2.713 33 D HA 0.016 4.980 4.640 0.541 0.000 0.229 33 D C -0.273 176.224 176.300 0.328 0.000 1.136 33 D CA 0.181 54.349 54.000 0.280 0.000 1.010 33 D CB 0.199 41.223 40.800 0.374 0.000 1.084 33 D HN 0.354 nan 8.370 nan 0.000 0.495 34 D N -0.834 119.692 120.400 0.210 0.000 2.339 34 D HA -0.075 4.889 4.640 0.541 0.000 0.217 34 D C 0.895 177.274 176.300 0.133 0.000 1.050 34 D CA 0.226 54.325 54.000 0.165 0.000 0.856 34 D CB 0.215 41.084 40.800 0.115 0.000 0.922 34 D HN 0.296 nan 8.370 nan 0.000 0.518 35 E N -0.538 119.749 120.200 0.146 0.000 2.340 35 E HA -0.040 4.634 4.350 0.541 0.000 0.194 35 E C 0.108 176.748 176.600 0.067 0.000 0.996 35 E CA -0.355 56.102 56.400 0.095 0.000 0.869 35 E CB 0.043 29.801 29.700 0.097 0.000 0.835 35 E HN 0.365 nan 8.360 nan 0.000 0.493 36 Y N 2.744 123.018 120.300 -0.043 0.000 2.811 36 Y HA -0.160 4.713 4.550 0.539 0.000 0.334 36 Y C 0.361 176.152 175.900 -0.182 0.000 1.247 36 Y CA 0.439 58.417 58.100 -0.202 0.000 1.526 36 Y CB 0.305 38.350 38.460 -0.692 0.000 1.284 36 Y HN -0.010 nan 8.280 nan 0.000 0.586 37 D N 5.148 124.963 120.400 -0.975 0.000 2.737 37 D HA -0.303 4.662 4.640 0.541 0.000 0.238 37 D C -0.513 175.608 176.300 -0.299 0.000 1.157 37 D CA 1.398 54.952 54.000 -0.744 0.000 0.694 37 D CB -1.388 38.831 40.800 -0.969 0.000 1.021 37 D HN 0.838 nan 8.370 nan 0.000 0.420 38 N N -0.652 117.935 118.700 -0.188 0.000 2.725 38 N HA -0.249 4.815 4.740 0.541 0.000 0.251 38 N C 0.784 176.258 175.510 -0.061 0.000 1.031 38 N CA 1.681 54.676 53.050 -0.091 0.000 0.720 38 N CB -1.399 37.047 38.487 -0.069 0.000 0.930 38 N HN 1.281 nan 8.380 nan 0.000 0.543 39 A N -1.680 121.109 122.820 -0.052 0.000 3.021 39 A HA -0.286 4.359 4.320 0.541 0.000 0.257 39 A C 1.484 179.069 177.584 0.002 0.000 1.277 39 A CA 1.288 53.322 52.037 -0.005 0.000 1.012 39 A CB -2.079 16.927 19.000 0.011 0.000 1.147 39 A HN 0.485 nan 8.150 nan 0.000 0.861 40 I N -0.676 119.876 120.570 -0.030 0.000 2.315 40 I HA 0.250 4.744 4.170 0.541 0.000 0.248 40 I C 1.686 177.829 176.117 0.043 0.000 1.117 40 I CA 1.539 62.839 61.300 0.001 0.000 1.404 40 I CB -0.304 37.687 38.000 -0.016 0.000 1.071 40 I HN 1.461 nan 8.210 nan 0.000 0.419 41 G N -0.454 108.382 108.800 0.060 0.000 2.795 41 G HA2 -0.296 3.989 3.960 0.541 0.000 0.664 41 G HA3 -0.296 3.989 3.960 0.541 0.000 0.664 41 G C -0.210 174.781 174.900 0.151 0.000 1.381 41 G CA -0.295 44.887 45.100 0.137 0.000 0.853 41 G HN 0.157 nan 8.290 nan 0.000 0.545 42 Y N 1.691 122.029 120.300 0.063 0.000 2.529 42 Y HA 0.219 5.092 4.550 0.539 0.000 0.290 42 Y C 2.733 178.492 175.900 -0.234 0.000 1.177 42 Y CA 1.431 59.415 58.100 -0.194 0.000 1.305 42 Y CB 0.038 38.092 38.460 -0.677 0.000 1.047 42 Y HN 0.802 nan 8.280 nan 0.000 0.522 43 G N 1.561 110.357 108.800 -0.007 0.000 2.545 43 G HA2 -0.256 4.028 3.960 0.541 0.000 0.217 43 G HA3 -0.256 4.028 3.960 0.541 0.000 0.217 43 G C -0.555 174.346 174.900 0.003 0.000 1.218 43 G CA 0.939 46.018 45.100 -0.034 0.000 0.787 43 G HN 0.267 nan 8.290 nan 0.000 0.571 44 P HA -0.067 nan 4.420 nan 0.000 0.215 44 P C 2.138 179.498 177.300 0.101 0.000 1.153 44 P CA 0.820 63.972 63.100 0.088 0.000 0.853 44 P CB -0.180 31.595 31.700 0.125 0.000 0.788 45 V N -0.689 119.289 119.914 0.107 0.000 2.490 45 V HA -0.198 4.246 4.120 0.541 0.000 0.250 45 V C 2.120 178.227 176.094 0.022 0.000 1.061 45 V CA 1.557 63.909 62.300 0.086 0.000 1.064 45 V CB -1.041 30.854 31.823 0.120 0.000 0.670 45 V HN 0.009 nan 8.190 nan 0.000 0.461 46 L N -0.985 120.224 121.223 -0.024 0.000 2.056 46 L HA -0.112 4.552 4.340 0.541 0.000 0.207 46 L C 2.460 179.368 176.870 0.063 0.000 1.078 46 L CA 1.300 56.113 54.840 -0.046 0.000 0.749 46 L CB -0.586 41.375 42.059 -0.163 0.000 0.901 46 L HN 0.226 nan 8.230 nan 0.000 0.433 47 V N -0.180 119.792 119.914 0.098 0.000 2.295 47 V HA -0.301 4.143 4.120 0.541 0.000 0.246 47 V C 2.641 178.914 176.094 0.299 0.000 1.049 47 V CA 1.849 64.274 62.300 0.209 0.000 1.024 47 V CB -0.683 31.206 31.823 0.111 0.000 0.648 47 V HN 0.440 nan 8.190 nan 0.000 0.447 48 R N -0.410 120.217 120.500 0.211 0.000 2.081 48 R HA -0.182 4.483 4.340 0.541 0.000 0.235 48 R C 2.301 178.635 176.300 0.057 0.000 1.131 48 R CA 1.727 57.953 56.100 0.210 0.000 0.960 48 R CB -0.369 29.982 30.300 0.085 0.000 0.856 48 R HN 0.441 nan 8.270 nan 0.000 0.436 49 L N 0.695 121.907 121.223 -0.018 0.000 2.012 49 L HA -0.126 4.538 4.340 0.541 0.000 0.210 49 L C 2.268 179.131 176.870 -0.012 0.000 1.073 49 L CA 2.253 57.008 54.840 -0.142 0.000 0.748 49 L CB -0.742 41.194 42.059 -0.206 0.000 0.891 49 L HN 0.229 nan 8.230 nan 0.000 0.431 50 A N -0.454 122.459 122.820 0.156 0.000 1.908 50 A HA -0.286 4.358 4.320 0.541 0.000 0.218 50 A C 2.277 180.042 177.584 0.301 0.000 1.181 50 A CA 1.885 54.065 52.037 0.238 0.000 0.627 50 A CB -1.437 17.754 19.000 0.318 0.000 0.818 50 A HN 0.838 nan 8.150 nan 0.000 0.445 51 W N -0.102 121.345 121.300 0.246 0.000 2.379 51 W HA -0.178 4.812 4.660 0.550 0.000 0.307 51 W C 1.849 178.563 176.519 0.325 0.000 1.200 51 W CA 1.645 59.171 57.345 0.302 0.000 1.297 51 W CB -0.668 29.030 29.460 0.397 0.000 1.140 51 W HN 0.567 nan 8.180 nan 0.000 0.507 52 H N 0.362 119.217 119.070 -0.360 0.000 2.423 52 H HA -0.132 4.786 4.556 0.603 0.000 0.297 52 H C 2.474 177.674 175.328 -0.212 0.000 1.075 52 H CA 1.895 57.632 56.048 -0.518 0.000 1.342 52 H CB 0.051 29.589 29.762 -0.373 0.000 1.395 52 H HN 0.202 nan 8.280 nan 0.000 0.530 53 T N -2.144 112.421 114.554 0.020 0.000 2.951 53 T HA -0.033 4.642 4.350 0.541 0.000 0.268 53 T C 2.108 176.892 174.700 0.141 0.000 1.073 53 T CA 1.052 63.203 62.100 0.086 0.000 1.134 53 T CB -0.048 68.876 68.868 0.095 0.000 0.884 53 T HN 0.073 nan 8.240 nan 0.000 0.479 54 S N 1.081 116.863 115.700 0.136 0.000 2.439 54 S HA 0.253 5.048 4.470 0.541 0.000 0.224 54 S C 2.209 176.923 174.600 0.189 0.000 1.029 54 S CA 0.406 58.701 58.200 0.159 0.000 0.946 54 S CB -0.415 62.877 63.200 0.153 0.000 0.797 54 S HN 0.703 nan 8.310 nan 0.000 0.504 55 G N 1.888 110.745 108.800 0.094 0.000 2.848 55 G HA2 -0.051 4.233 3.960 0.541 0.000 0.208 55 G HA3 -0.051 4.233 3.960 0.541 0.000 0.208 55 G C 1.283 176.204 174.900 0.036 0.000 1.152 55 G CA 1.084 46.219 45.100 0.059 0.000 0.789 55 G HN 0.595 nan 8.290 nan 0.000 0.531 56 T N -3.561 111.030 114.554 0.061 0.000 3.118 56 T HA -0.033 4.642 4.350 0.541 0.000 0.260 56 T C 0.916 175.713 174.700 0.162 0.000 1.139 56 T CA -0.616 61.535 62.100 0.085 0.000 1.085 56 T CB -0.118 68.809 68.868 0.099 0.000 0.934 56 T HN 0.207 nan 8.240 nan 0.000 0.518 57 W N 3.139 124.455 121.300 0.027 0.000 2.231 57 W HA 0.359 5.334 4.660 0.525 0.000 0.341 57 W C -0.508 176.002 176.519 -0.015 0.000 1.298 57 W CA -0.397 56.965 57.345 0.029 0.000 1.266 57 W CB 0.274 29.762 29.460 0.046 0.000 1.172 57 W HN 0.035 nan 8.180 nan 0.000 0.568 58 D N 5.146 125.177 120.400 -0.616 0.000 2.471 58 D HA 0.082 5.046 4.640 0.541 0.000 0.245 58 D C 0.979 176.518 176.300 -1.268 0.000 1.116 58 D CA -0.434 53.144 54.000 -0.704 0.000 0.853 58 D CB 1.311 41.936 40.800 -0.292 0.000 1.123 58 D HN 0.585 nan 8.370 nan 0.000 0.540 59 K N 3.192 122.655 120.400 -1.562 0.000 2.281 59 K HA -0.161 4.484 4.320 0.541 0.000 0.203 59 K C 0.961 177.115 176.600 -0.743 0.000 1.046 59 K CA 1.056 56.461 56.287 -1.471 0.000 0.938 59 K CB -0.099 31.773 32.500 -1.047 0.000 0.737 59 K HN 0.440 nan 8.250 nan 0.000 0.458 60 H N 1.534 120.351 119.070 -0.421 0.000 2.395 60 H HA -0.056 4.816 4.556 0.527 0.000 0.299 60 H C 0.703 175.916 175.328 -0.190 0.000 1.070 60 H CA 1.725 57.630 56.048 -0.239 0.000 1.356 60 H CB 0.151 29.799 29.762 -0.190 0.000 1.401 60 H HN 0.672 nan 8.280 nan 0.000 0.524 61 D N -1.921 118.409 120.400 -0.117 0.000 2.539 61 D HA -0.026 4.938 4.640 0.541 0.000 0.232 61 D C 0.292 176.534 176.300 -0.096 0.000 1.256 61 D CA -0.271 53.678 54.000 -0.085 0.000 0.810 61 D CB -0.523 40.245 40.800 -0.053 0.000 1.090 61 D HN -0.013 nan 8.370 nan 0.000 0.519 62 N N 0.703 119.313 118.700 -0.149 0.000 2.725 62 N HA -0.189 4.876 4.740 0.541 0.000 0.249 62 N C -0.658 174.906 175.510 0.090 0.000 1.103 62 N CA 1.289 54.356 53.050 0.028 0.000 0.707 62 N CB -1.697 36.839 38.487 0.082 0.000 1.043 62 N HN 0.598 nan 8.380 nan 0.000 0.553 63 T N -3.292 111.270 114.554 0.014 0.000 2.849 63 T HA 0.651 5.325 4.350 0.541 0.000 0.284 63 T C 1.373 176.185 174.700 0.188 0.000 1.004 63 T CA 0.196 62.358 62.100 0.102 0.000 1.021 63 T CB 1.484 70.375 68.868 0.039 0.000 1.013 63 T HN 1.077 nan 8.240 nan 0.000 0.527 64 G N 0.374 109.308 108.800 0.225 0.000 2.575 64 G HA2 0.307 4.592 3.960 0.541 0.000 0.267 64 G HA3 0.307 4.592 3.960 0.541 0.000 0.267 64 G C 0.459 175.581 174.900 0.370 0.000 1.264 64 G CA 0.166 45.420 45.100 0.256 0.000 0.935 64 G HN 2.782 nan 8.290 nan 0.000 0.568 65 G N -2.894 106.120 108.800 0.357 0.000 2.756 65 G HA2 0.288 4.572 3.960 0.541 0.000 0.678 65 G HA3 0.288 4.572 3.960 0.541 0.000 0.678 65 G C 1.195 176.223 174.900 0.213 0.000 1.349 65 G CA 1.217 46.494 45.100 0.295 0.000 0.847 65 G HN 2.484 nan 8.290 nan 0.000 0.548 66 S N -1.079 114.706 115.700 0.141 0.000 2.453 66 S HA -0.096 4.698 4.470 0.541 0.000 0.231 66 S C 1.908 176.598 174.600 0.149 0.000 1.005 66 S CA 1.859 60.152 58.200 0.155 0.000 0.949 66 S CB -0.294 62.968 63.200 0.104 0.000 0.774 66 S HN 1.328 nan 8.310 nan 0.000 0.510 67 Y N 2.794 123.081 120.300 -0.021 0.000 2.081 67 Y HA -0.026 4.845 4.550 0.536 0.000 0.280 67 Y C 2.426 178.272 175.900 -0.091 0.000 1.163 67 Y CA 1.689 59.721 58.100 -0.114 0.000 1.135 67 Y CB -0.936 37.366 38.460 -0.262 0.000 0.970 67 Y HN 0.360 nan 8.280 nan 0.000 0.498 68 G N -1.510 107.326 108.800 0.059 0.000 2.712 68 G HA2 0.159 4.443 3.960 0.541 0.000 0.212 68 G HA3 0.159 4.443 3.960 0.541 0.000 0.212 68 G C 1.229 176.185 174.900 0.093 0.000 1.142 68 G CA 0.326 45.450 45.100 0.040 0.000 0.789 68 G HN 0.903 nan 8.290 nan 0.000 0.535 69 G N 0.480 109.369 108.800 0.149 0.000 2.273 69 G HA2 -0.303 3.981 3.960 0.541 0.000 0.280 69 G HA3 -0.303 3.981 3.960 0.541 0.000 0.280 69 G C 1.137 176.273 174.900 0.394 0.000 1.047 69 G CA 1.387 46.646 45.100 0.265 0.000 0.869 69 G HN 1.104 nan 8.290 nan 0.000 0.502 70 T N -3.447 111.334 114.554 0.378 0.000 3.113 70 T HA -0.052 4.622 4.350 0.541 0.000 0.263 70 T C 1.768 176.672 174.700 0.338 0.000 1.143 70 T CA 1.318 63.659 62.100 0.402 0.000 1.090 70 T CB -0.133 68.983 68.868 0.413 0.000 0.922 70 T HN 0.698 nan 8.240 nan 0.000 0.521 71 Y N 3.415 123.851 120.300 0.228 0.000 2.315 71 Y HA -0.191 4.679 4.550 0.532 0.000 0.288 71 Y C 2.481 178.383 175.900 0.004 0.000 1.154 71 Y CA 1.466 59.621 58.100 0.092 0.000 1.229 71 Y CB -0.287 38.103 38.460 -0.117 0.000 0.980 71 Y HN 0.287 nan 8.280 nan 0.000 0.540 72 R N -0.636 119.859 120.500 -0.007 0.000 2.293 72 R HA -0.090 4.574 4.340 0.541 0.000 0.219 72 R C -0.348 175.583 176.300 -0.616 0.000 1.091 72 R CA 0.552 56.435 56.100 -0.361 0.000 1.004 72 R CB -0.961 29.237 30.300 -0.170 0.000 0.865 72 R HN 0.277 nan 8.270 nan 0.000 0.469 73 F N 2.343 122.205 119.950 -0.145 0.000 2.399 73 F HA 0.222 5.069 4.527 0.535 0.000 0.334 73 F C 1.609 177.312 175.800 -0.162 0.000 1.097 73 F CA -1.207 56.712 58.000 -0.135 0.000 1.076 73 F CB 1.679 40.658 39.000 -0.034 0.000 1.162 73 F HN -0.135 nan 8.300 nan 0.000 0.495 74 K N 1.713 122.153 120.400 0.067 0.000 2.103 74 K HA -0.229 4.416 4.320 0.541 0.000 0.207 74 K C 1.720 178.360 176.600 0.067 0.000 1.048 74 K CA 1.804 58.106 56.287 0.025 0.000 0.930 74 K CB -0.205 32.304 32.500 0.015 0.000 0.716 74 K HN 0.625 nan 8.250 nan 0.000 0.444 75 K N 1.284 121.729 120.400 0.073 0.000 2.044 75 K HA -0.250 4.394 4.320 0.541 0.000 0.210 75 K C 2.220 178.859 176.600 0.064 0.000 1.049 75 K CA 2.100 58.423 56.287 0.060 0.000 0.927 75 K CB -0.025 32.506 32.500 0.051 0.000 0.713 75 K HN 0.425 nan 8.250 nan 0.000 0.443 76 E N -0.633 119.614 120.200 0.079 0.000 2.076 76 E HA -0.130 4.544 4.350 0.541 0.000 0.190 76 E C 1.865 178.459 176.600 -0.009 0.000 0.979 76 E CA 0.556 57.000 56.400 0.075 0.000 0.807 76 E CB -0.185 29.599 29.700 0.140 0.000 0.761 76 E HN 0.367 nan 8.360 nan 0.000 0.454 77 F N 1.611 121.309 119.950 -0.421 0.000 2.120 77 F HA -0.228 4.623 4.527 0.540 0.000 0.300 77 F C 1.641 177.306 175.800 -0.226 0.000 1.095 77 F CA 1.379 58.995 58.000 -0.641 0.000 1.249 77 F CB 0.166 38.781 39.000 -0.643 0.000 0.995 77 F HN 0.082 nan 8.300 nan 0.000 0.480 78 N N 0.194 118.893 118.700 -0.001 0.000 2.336 78 N HA -0.050 5.014 4.740 0.541 0.000 0.189 78 N C -0.411 175.099 175.510 -0.000 0.000 1.113 78 N CA 0.216 53.258 53.050 -0.013 0.000 0.858 78 N CB -0.604 37.906 38.487 0.039 0.000 0.970 78 N HN 0.223 nan 8.380 nan 0.000 0.471 79 D N 1.740 122.150 120.400 0.017 0.000 2.520 79 D HA -0.022 4.943 4.640 0.541 0.000 0.243 79 D C -1.414 174.907 176.300 0.035 0.000 1.160 79 D CA -1.349 52.673 54.000 0.037 0.000 0.877 79 D CB 1.292 42.127 40.800 0.059 0.000 1.150 79 D HN 0.046 nan 8.370 nan 0.000 0.494 80 P HA -0.122 nan 4.420 nan 0.000 0.217 80 P C 1.168 178.509 177.300 0.068 0.000 1.148 80 P CA 0.997 64.121 63.100 0.040 0.000 0.828 80 P CB 0.217 31.940 31.700 0.038 0.000 0.783 81 S N -0.907 114.840 115.700 0.078 0.000 2.442 81 S HA -0.083 4.712 4.470 0.541 0.000 0.236 81 S C 1.359 176.090 174.600 0.217 0.000 1.007 81 S CA 0.977 59.250 58.200 0.121 0.000 0.965 81 S CB -0.758 62.461 63.200 0.032 0.000 0.773 81 S HN 0.244 nan 8.310 nan 0.000 0.504 82 N N 1.493 120.293 118.700 0.166 0.000 2.314 82 N HA 0.277 5.342 4.740 0.541 0.000 0.200 82 N C 0.047 175.592 175.510 0.058 0.000 1.135 82 N CA -0.007 53.150 53.050 0.178 0.000 0.835 82 N CB 0.004 38.621 38.487 0.217 0.000 0.989 82 N HN 0.321 nan 8.380 nan 0.000 0.478 83 A N -0.018 122.830 122.820 0.045 0.000 2.548 83 A HA 0.437 5.082 4.320 0.541 0.000 0.247 83 A C 1.482 179.062 177.584 -0.006 0.000 1.067 83 A CA 0.828 52.866 52.037 0.000 0.000 0.757 83 A CB -0.365 18.648 19.000 0.022 0.000 0.996 83 A HN 0.444 nan 8.150 nan 0.000 0.504 84 G N 1.307 110.082 108.800 -0.041 0.000 2.254 84 G HA2 -0.255 4.030 3.960 0.541 0.000 0.225 84 G HA3 -0.255 4.030 3.960 0.541 0.000 0.225 84 G C 0.867 175.758 174.900 -0.016 0.000 1.003 84 G CA 0.320 45.399 45.100 -0.035 0.000 0.622 84 G HN 0.769 nan 8.290 nan 0.000 0.507 85 L N 0.766 121.967 121.223 -0.036 0.000 2.362 85 L HA -0.031 4.633 4.340 0.541 0.000 0.219 85 L C 2.875 179.769 176.870 0.039 0.000 1.134 85 L CA 1.640 56.454 54.840 -0.043 0.000 0.807 85 L CB -0.353 41.627 42.059 -0.131 0.000 0.927 85 L HN 0.331 nan 8.230 nan 0.000 0.447 86 Q N -0.088 119.703 119.800 -0.015 0.000 2.248 86 Q HA -0.196 4.468 4.340 0.541 0.000 0.208 86 Q C 1.933 178.072 176.000 0.233 0.000 0.984 86 Q CA 1.345 57.185 55.803 0.061 0.000 0.875 86 Q CB -0.290 28.365 28.738 -0.139 0.000 0.910 86 Q HN 0.497 nan 8.270 nan 0.000 0.433 87 N N -0.312 118.480 118.700 0.153 0.000 2.120 87 N HA -0.109 4.956 4.740 0.541 0.000 0.188 87 N C 1.803 177.421 175.510 0.180 0.000 1.024 87 N CA 1.468 54.619 53.050 0.170 0.000 0.852 87 N CB -0.337 38.214 38.487 0.106 0.000 1.003 87 N HN 0.415 nan 8.380 nan 0.000 0.424 88 G N 0.327 109.205 108.800 0.131 0.000 2.402 88 G HA2 -0.212 4.072 3.960 0.541 0.000 0.216 88 G HA3 -0.212 4.072 3.960 0.541 0.000 0.216 88 G C 1.380 176.377 174.900 0.161 0.000 1.162 88 G CA 0.042 45.190 45.100 0.079 0.000 0.777 88 G HN 0.245 nan 8.290 nan 0.000 0.539 89 F N 1.438 121.455 119.950 0.111 0.000 2.102 89 F HA 0.020 4.871 4.527 0.541 0.000 0.298 89 F C 2.647 178.575 175.800 0.213 0.000 1.105 89 F CA 1.647 59.789 58.000 0.237 0.000 1.239 89 F CB 0.089 39.394 39.000 0.509 0.000 0.991 89 F HN -0.024 nan 8.300 nan 0.000 0.474 90 K N -0.091 120.512 120.400 0.337 0.000 2.057 90 K HA -0.189 4.456 4.320 0.541 0.000 0.207 90 K C 1.887 178.470 176.600 -0.028 0.000 1.049 90 K CA 1.722 58.105 56.287 0.161 0.000 0.931 90 K CB -1.003 31.613 32.500 0.193 0.000 0.714 90 K HN 0.369 nan 8.250 nan 0.000 0.440 91 F N 0.847 120.643 119.950 -0.255 0.000 2.120 91 F HA -0.175 4.677 4.527 0.542 0.000 0.300 91 F C 1.432 177.046 175.800 -0.309 0.000 1.095 91 F CA 1.501 59.225 58.000 -0.459 0.000 1.249 91 F CB -0.087 38.476 39.000 -0.727 0.000 0.995 91 F HN -0.071 nan 8.300 nan 0.000 0.480 92 L N -0.154 121.057 121.223 -0.020 0.000 2.395 92 L HA -0.097 4.567 4.340 0.541 0.000 0.218 92 L C 2.229 178.959 176.870 -0.234 0.000 1.130 92 L CA 0.658 55.433 54.840 -0.109 0.000 0.826 92 L CB -0.673 41.367 42.059 -0.031 0.000 0.941 92 L HN 0.201 nan 8.230 nan 0.000 0.451 93 E N 0.766 120.803 120.200 -0.273 0.000 2.033 93 E HA -0.231 4.444 4.350 0.541 0.000 0.199 93 E C -0.572 175.929 176.600 -0.164 0.000 1.011 93 E CA 1.677 57.943 56.400 -0.225 0.000 0.815 93 E CB -1.030 28.573 29.700 -0.162 0.000 0.755 93 E HN 0.450 nan 8.360 nan 0.000 0.451 94 P HA -0.137 nan 4.420 nan 0.000 0.218 94 P C 1.490 178.694 177.300 -0.161 0.000 1.149 94 P CA 1.091 64.080 63.100 -0.184 0.000 0.817 94 P CB -0.123 31.441 31.700 -0.227 0.000 0.785 95 I N -0.135 120.331 120.570 -0.172 0.000 2.163 95 I HA -0.243 4.251 4.170 0.541 0.000 0.243 95 I C 2.607 178.735 176.117 0.017 0.000 1.085 95 I CA 1.763 63.026 61.300 -0.062 0.000 1.347 95 I CB -2.017 35.900 38.000 -0.139 0.000 1.044 95 I HN 0.128 nan 8.210 nan 0.000 0.408 96 H N 0.753 119.724 119.070 -0.165 0.000 2.421 96 H HA -0.174 4.706 4.556 0.540 0.000 0.298 96 H C 2.397 177.618 175.328 -0.179 0.000 1.087 96 H CA 1.314 57.250 56.048 -0.187 0.000 1.330 96 H CB 0.322 29.956 29.762 -0.214 0.000 1.388 96 H HN 0.210 nan 8.280 nan 0.000 0.526 97 K N 0.766 121.133 120.400 -0.056 0.000 2.057 97 K HA -0.187 4.457 4.320 0.541 0.000 0.207 97 K C 2.129 178.620 176.600 -0.182 0.000 1.049 97 K CA 1.714 57.924 56.287 -0.128 0.000 0.931 97 K CB 0.053 32.477 32.500 -0.127 0.000 0.714 97 K HN 0.341 nan 8.250 nan 0.000 0.440 98 E N -0.716 119.334 120.200 -0.250 0.000 2.152 98 E HA -0.097 4.578 4.350 0.541 0.000 0.192 98 E C -0.363 175.796 176.600 -0.736 0.000 0.983 98 E CA 0.639 56.729 56.400 -0.517 0.000 0.818 98 E CB 0.217 29.510 29.700 -0.678 0.000 0.758 98 E HN 0.225 nan 8.360 nan 0.000 0.467 99 F N 0.691 120.505 119.950 -0.227 0.000 2.471 99 F HA 0.301 5.152 4.527 0.541 0.000 0.318 99 F C -1.885 173.587 175.800 -0.547 0.000 1.308 99 F CA -2.030 55.670 58.000 -0.499 0.000 1.162 99 F CB 1.505 40.041 39.000 -0.774 0.000 1.383 99 F HN -0.007 nan 8.300 nan 0.000 0.552 100 P HA -0.142 nan 4.420 nan 0.000 0.230 100 P C 1.415 178.715 177.300 -0.000 0.000 1.158 100 P CA 1.089 64.141 63.100 -0.081 0.000 0.769 100 P CB -0.080 31.582 31.700 -0.064 0.000 0.807 101 W N -0.316 121.044 121.300 0.100 0.000 2.519 101 W HA 0.159 5.144 4.660 0.542 0.000 0.266 101 W C 0.709 177.297 176.519 0.114 0.000 1.253 101 W CA -0.488 56.905 57.345 0.080 0.000 1.274 101 W CB -1.254 28.233 29.460 0.044 0.000 1.114 101 W HN -0.159 nan 8.180 nan 0.000 0.596 102 I N 3.973 124.362 120.570 -0.302 0.000 2.529 102 I HA 0.010 4.504 4.170 0.541 0.000 0.284 102 I C 1.157 177.291 176.117 0.029 0.000 1.082 102 I CA -0.046 61.144 61.300 -0.184 0.000 1.406 102 I CB 1.042 38.672 38.000 -0.617 0.000 1.405 102 I HN -0.102 nan 8.210 nan 0.000 0.548 103 S N 4.348 120.094 115.700 0.077 0.000 2.584 103 S HA 0.114 4.908 4.470 0.541 0.000 0.270 103 S C 1.028 175.517 174.600 -0.185 0.000 1.346 103 S CA -0.375 57.826 58.200 0.002 0.000 1.018 103 S CB 1.555 64.738 63.200 -0.027 0.000 0.899 103 S HN 0.735 nan 8.310 nan 0.000 0.542 104 S N 2.162 117.735 115.700 -0.211 0.000 2.356 104 S HA -0.017 4.778 4.470 0.541 0.000 0.223 104 S C 2.160 176.214 174.600 -0.909 0.000 1.032 104 S CA 1.336 59.176 58.200 -0.600 0.000 1.005 104 S CB -1.220 61.775 63.200 -0.343 0.000 0.867 104 S HN 0.961 nan 8.310 nan 0.000 0.449 105 G N 1.593 110.161 108.800 -0.387 0.000 2.440 105 G HA2 -0.237 4.047 3.960 0.541 0.000 0.218 105 G HA3 -0.237 4.047 3.960 0.541 0.000 0.218 105 G C 1.043 175.913 174.900 -0.049 0.000 1.154 105 G CA 1.127 46.139 45.100 -0.146 0.000 0.767 105 G HN 0.381 nan 8.290 nan 0.000 0.552 106 D N -0.138 120.251 120.400 -0.018 0.000 2.117 106 D HA -0.066 4.898 4.640 0.541 0.000 0.198 106 D C 2.365 178.743 176.300 0.131 0.000 0.982 106 D CA 0.392 54.559 54.000 0.279 0.000 0.828 106 D CB -0.275 40.773 40.800 0.413 0.000 0.967 106 D HN 0.219 nan 8.370 nan 0.000 0.464 107 L N -0.137 120.955 121.223 -0.218 0.000 2.056 107 L HA -0.064 4.600 4.340 0.541 0.000 0.207 107 L C 2.062 178.859 176.870 -0.121 0.000 1.078 107 L CA 1.475 56.116 54.840 -0.333 0.000 0.749 107 L CB -0.741 40.928 42.059 -0.650 0.000 0.901 107 L HN 0.024 nan 8.230 nan 0.000 0.433 108 F N -0.634 119.303 119.950 -0.022 0.000 2.134 108 F HA -0.236 4.616 4.527 0.543 0.000 0.299 108 F C 2.692 178.519 175.800 0.044 0.000 1.097 108 F CA 0.894 58.902 58.000 0.012 0.000 1.264 108 F CB -0.775 38.256 39.000 0.052 0.000 1.001 108 F HN 0.286 nan 8.300 nan 0.000 0.479 109 S N 0.642 116.511 115.700 0.282 0.000 2.371 109 S HA -0.172 4.622 4.470 0.541 0.000 0.224 109 S C 1.843 176.548 174.600 0.176 0.000 1.029 109 S CA 0.822 59.189 58.200 0.278 0.000 0.978 109 S CB -0.927 62.507 63.200 0.389 0.000 0.833 109 S HN 0.282 nan 8.310 nan 0.000 0.466 110 L N 2.949 124.157 121.223 -0.024 0.000 2.083 110 L HA 0.167 4.831 4.340 0.541 0.000 0.209 110 L C 2.415 179.135 176.870 -0.250 0.000 1.083 110 L CA 1.822 56.371 54.840 -0.485 0.000 0.752 110 L CB -1.436 40.122 42.059 -0.835 0.000 0.899 110 L HN 0.400 nan 8.230 nan 0.000 0.433 111 G N -1.019 107.711 108.800 -0.116 0.000 2.440 111 G HA2 -0.251 4.034 3.960 0.541 0.000 0.218 111 G HA3 -0.251 4.034 3.960 0.541 0.000 0.218 111 G C 1.515 176.399 174.900 -0.026 0.000 1.154 111 G CA 0.663 45.715 45.100 -0.080 0.000 0.767 111 G HN 0.590 nan 8.290 nan 0.000 0.552 112 G N 0.343 109.206 108.800 0.104 0.000 2.421 112 G HA2 -0.140 4.144 3.960 0.541 0.000 0.216 112 G HA3 -0.140 4.144 3.960 0.541 0.000 0.216 112 G C 1.803 176.869 174.900 0.276 0.000 1.171 112 G CA 1.218 46.476 45.100 0.262 0.000 0.775 112 G HN 0.315 nan 8.290 nan 0.000 0.543 113 V N 1.142 121.221 119.914 0.274 0.000 2.255 113 V HA -0.226 4.218 4.120 0.541 0.000 0.247 113 V C 3.205 179.359 176.094 0.100 0.000 1.051 113 V CA 2.500 64.951 62.300 0.251 0.000 1.018 113 V CB -1.048 30.916 31.823 0.236 0.000 0.641 113 V HN 0.419 nan 8.190 nan 0.000 0.445 114 T N 0.345 114.851 114.554 -0.080 0.000 2.684 114 T HA -0.205 4.470 4.350 0.541 0.000 0.267 114 T C 2.059 176.616 174.700 -0.239 0.000 1.036 114 T CA 1.722 63.593 62.100 -0.381 0.000 1.148 114 T CB -0.533 67.886 68.868 -0.748 0.000 0.863 114 T HN 0.588 nan 8.240 nan 0.000 0.436 115 A N 1.099 123.824 122.820 -0.158 0.000 1.865 115 A HA -0.090 4.554 4.320 0.541 0.000 0.217 115 A C 2.629 180.153 177.584 -0.100 0.000 1.191 115 A CA 1.702 53.669 52.037 -0.116 0.000 0.623 115 A CB -1.186 17.761 19.000 -0.088 0.000 0.826 115 A HN 0.345 nan 8.150 nan 0.000 0.444 116 V N 0.027 119.862 119.914 -0.132 0.000 2.287 116 V HA -0.347 4.098 4.120 0.541 0.000 0.248 116 V C 2.693 178.626 176.094 -0.268 0.000 1.053 116 V CA 2.386 64.500 62.300 -0.311 0.000 1.027 116 V CB -0.971 30.547 31.823 -0.510 0.000 0.646 116 V HN 0.648 nan 8.190 nan 0.000 0.447 117 Q N -0.795 118.936 119.800 -0.115 0.000 2.079 117 Q HA -0.181 4.483 4.340 0.541 0.000 0.200 117 Q C 2.335 178.355 176.000 0.033 0.000 0.974 117 Q CA 1.237 57.033 55.803 -0.012 0.000 0.840 117 Q CB -0.165 28.681 28.738 0.181 0.000 0.898 117 Q HN 0.600 nan 8.270 nan 0.000 0.430 118 E N 0.393 120.605 120.200 0.019 0.000 2.204 118 E HA -0.072 4.603 4.350 0.541 0.000 0.194 118 E C 1.428 178.046 176.600 0.030 0.000 0.989 118 E CA 0.822 57.240 56.400 0.030 0.000 0.824 118 E CB 0.012 29.696 29.700 -0.028 0.000 0.756 118 E HN 0.440 nan 8.360 nan 0.000 0.477 119 M N 0.261 119.868 119.600 0.010 0.000 2.654 119 M HA 0.019 4.824 4.480 0.541 0.000 0.217 119 M C -0.255 176.096 176.300 0.086 0.000 1.183 119 M CA 0.381 55.710 55.300 0.049 0.000 0.991 119 M CB -0.047 32.587 32.600 0.056 0.000 1.749 119 M HN -0.024 nan 8.290 nan 0.000 0.475 120 Q N -1.541 118.299 119.800 0.067 0.000 2.493 120 Q HA -0.127 4.537 4.340 0.541 0.000 0.260 120 Q C 0.489 176.570 176.000 0.136 0.000 0.873 120 Q CA 0.278 56.153 55.803 0.120 0.000 1.150 120 Q CB -2.270 26.564 28.738 0.159 0.000 1.393 120 Q HN 0.744 nan 8.270 nan 0.000 0.607 121 G N 1.141 109.860 108.800 -0.135 0.000 2.553 121 G HA2 0.512 4.797 3.960 0.541 0.000 0.278 121 G HA3 0.512 4.797 3.960 0.541 0.000 0.278 121 G C -2.190 172.314 174.900 -0.661 0.000 1.349 121 G CA -0.720 43.957 45.100 -0.704 0.000 1.037 121 G HN 0.034 nan 8.290 nan 0.000 0.508 122 P HA 0.191 nan 4.420 nan 0.000 0.274 122 P C -0.606 176.549 177.300 -0.242 0.000 1.237 122 P CA -0.496 62.321 63.100 -0.472 0.000 0.793 122 P CB 0.724 32.118 31.700 -0.510 0.000 0.977 123 K N 1.677 122.035 120.400 -0.070 0.000 2.448 123 K HA 0.215 4.859 4.320 0.541 0.000 0.278 123 K C 0.159 176.754 176.600 -0.008 0.000 1.009 123 K CA 0.062 56.342 56.287 -0.012 0.000 0.995 123 K CB -0.014 32.495 32.500 0.014 0.000 0.917 123 K HN 0.404 nan 8.250 nan 0.000 0.481 124 I N 5.562 126.165 120.570 0.056 0.000 2.390 124 I HA 0.238 4.733 4.170 0.541 0.000 0.283 124 I C -2.281 173.914 176.117 0.131 0.000 1.016 124 I CA -2.934 58.428 61.300 0.104 0.000 1.151 124 I CB 1.052 39.184 38.000 0.219 0.000 1.293 124 I HN 0.137 nan 8.210 nan 0.000 0.458 125 P HA 0.056 nan 4.420 nan 0.000 0.268 125 P C -1.052 176.306 177.300 0.096 0.000 1.205 125 P CA 0.171 63.281 63.100 0.017 0.000 0.771 125 P CB 0.568 32.223 31.700 -0.076 0.000 0.858 126 W N 3.993 125.220 121.300 -0.121 0.000 2.998 126 W HA 0.456 5.437 4.660 0.536 0.000 0.335 126 W C -1.090 175.311 176.519 -0.196 0.000 1.110 126 W CA -0.602 56.709 57.345 -0.057 0.000 1.230 126 W CB 1.668 31.244 29.460 0.194 0.000 1.405 126 W HN 0.215 nan 8.180 nan 0.000 0.493 127 R N 4.436 124.313 120.500 -1.040 0.000 2.589 127 R HA 0.615 5.279 4.340 0.541 0.000 0.293 127 R C -0.065 175.273 176.300 -1.602 0.000 0.963 127 R CA -0.739 54.664 56.100 -1.161 0.000 0.905 127 R CB 1.281 30.958 30.300 -1.039 0.000 1.144 127 R HN 0.664 nan 8.270 nan 0.000 0.459 128 C N -0.716 117.867 119.300 -1.196 0.000 2.345 128 C HA 0.898 5.682 4.460 0.541 0.000 0.369 128 C C 1.340 176.182 174.990 -0.247 0.000 1.273 128 C CA 0.473 58.981 59.018 -0.850 0.000 2.310 128 C CB 0.524 27.885 27.740 -0.632 0.000 2.219 128 C HN 1.046 nan 8.230 nan 0.000 0.587 129 G N 0.438 109.205 108.800 -0.055 0.000 2.175 129 G HA2 -0.119 4.166 3.960 0.541 0.000 0.182 129 G HA3 -0.119 4.166 3.960 0.541 0.000 0.182 129 G C -0.001 174.858 174.900 -0.068 0.000 1.003 129 G CA -0.243 44.871 45.100 0.022 0.000 0.666 129 G HN 0.976 nan 8.290 nan 0.000 0.506 130 R N -0.123 120.284 120.500 -0.154 0.000 2.623 130 R HA 0.448 5.112 4.340 0.541 0.000 0.271 130 R C -0.096 175.885 176.300 -0.532 0.000 1.043 130 R CA 0.261 56.087 56.100 -0.456 0.000 1.083 130 R CB 1.065 31.199 30.300 -0.277 0.000 0.974 130 R HN 0.105 nan 8.270 nan 0.000 0.436 131 V N 2.835 122.116 119.914 -1.055 0.000 2.531 131 V HA 0.093 4.537 4.120 0.541 0.000 0.301 131 V C -0.597 175.246 176.094 -0.418 0.000 1.034 131 V CA -1.024 60.958 62.300 -0.530 0.000 0.865 131 V CB 1.943 33.597 31.823 -0.282 0.000 0.995 131 V HN 0.677 nan 8.190 nan 0.000 0.424 132 D N 3.252 123.555 120.400 -0.161 0.000 2.493 132 D HA 0.321 5.286 4.640 0.541 0.000 0.240 132 D C 0.557 176.882 176.300 0.041 0.000 1.142 132 D CA 0.603 54.580 54.000 -0.040 0.000 0.872 132 D CB 0.941 41.751 40.800 0.015 0.000 1.173 132 D HN 0.804 nan 8.370 nan 0.000 0.467 133 T N -0.488 114.140 114.554 0.122 0.000 2.932 133 T HA 0.711 5.385 4.350 0.541 0.000 0.289 133 T C -2.664 172.188 174.700 0.254 0.000 1.039 133 T CA -2.154 60.050 62.100 0.174 0.000 1.024 133 T CB 1.852 70.826 68.868 0.176 0.000 1.090 133 T HN -0.057 nan 8.240 nan 0.000 0.496 134 P HA 0.259 nan 4.420 nan 0.000 0.273 134 P C 0.828 177.992 177.300 -0.227 0.000 1.250 134 P CA -0.461 62.670 63.100 0.052 0.000 0.793 134 P CB 0.502 32.204 31.700 0.002 0.000 1.011 135 E N 0.701 120.430 120.200 -0.786 0.000 2.130 135 E HA -0.275 4.399 4.350 0.541 0.000 0.196 135 E C 0.905 177.198 176.600 -0.512 0.000 0.998 135 E CA 1.751 57.340 56.400 -1.350 0.000 0.806 135 E CB -0.284 28.671 29.700 -1.241 0.000 0.738 135 E HN 0.522 nan 8.360 nan 0.000 0.459 136 D N -0.887 119.350 120.400 -0.271 0.000 2.378 136 D HA -0.133 4.831 4.640 0.541 0.000 0.222 136 D C 1.575 177.846 176.300 -0.048 0.000 0.980 136 D CA 1.334 55.259 54.000 -0.125 0.000 0.907 136 D CB -0.460 40.293 40.800 -0.079 0.000 0.899 136 D HN 0.228 nan 8.370 nan 0.000 0.527 137 T N -4.129 110.412 114.554 -0.021 0.000 3.081 137 T HA 0.038 4.712 4.350 0.541 0.000 0.250 137 T C 0.791 175.555 174.700 0.106 0.000 1.100 137 T CA -0.322 61.822 62.100 0.073 0.000 1.038 137 T CB -0.750 68.201 68.868 0.139 0.000 0.962 137 T HN -0.056 nan 8.240 nan 0.000 0.516 138 T N 5.810 120.409 114.554 0.075 0.000 2.829 138 T HA 0.234 4.909 4.350 0.541 0.000 0.293 138 T C -2.310 172.451 174.700 0.102 0.000 0.970 138 T CA -0.793 61.387 62.100 0.132 0.000 1.168 138 T CB 0.623 69.567 68.868 0.127 0.000 0.911 138 T HN 0.340 nan 8.240 nan 0.000 0.535 139 P HA 0.189 nan 4.420 nan 0.000 0.271 139 P C -0.349 176.995 177.300 0.073 0.000 1.218 139 P CA -0.516 62.639 63.100 0.092 0.000 0.780 139 P CB 0.663 32.427 31.700 0.106 0.000 0.901 140 D N 1.602 122.033 120.400 0.051 0.000 2.400 140 D HA 0.051 5.016 4.640 0.541 0.000 0.238 140 D C 0.563 176.890 176.300 0.046 0.000 1.157 140 D CA 0.441 54.466 54.000 0.042 0.000 0.889 140 D CB 0.102 40.921 40.800 0.031 0.000 1.199 140 D HN 0.269 nan 8.370 nan 0.000 0.436 141 N N 0.039 118.765 118.700 0.043 0.000 2.344 141 N HA 0.296 5.360 4.740 0.541 0.000 0.236 141 N C 1.303 176.838 175.510 0.042 0.000 1.279 141 N CA 0.884 53.959 53.050 0.041 0.000 0.882 141 N CB 0.523 39.033 38.487 0.038 0.000 1.110 141 N HN 0.614 nan 8.380 nan 0.000 0.436 142 G N 0.056 108.882 108.800 0.044 0.000 2.163 142 G HA2 -0.267 4.017 3.960 0.541 0.000 0.213 142 G HA3 -0.267 4.017 3.960 0.541 0.000 0.213 142 G C 0.831 175.784 174.900 0.088 0.000 0.991 142 G CA -0.026 45.111 45.100 0.061 0.000 0.653 142 G HN 0.562 nan 8.290 nan 0.000 0.518 143 R N -0.661 119.882 120.500 0.071 0.000 2.280 143 R HA 0.394 5.058 4.340 0.541 0.000 0.195 143 R C 1.040 177.454 176.300 0.190 0.000 0.935 143 R CA 0.074 56.236 56.100 0.103 0.000 1.033 143 R CB 0.195 30.524 30.300 0.048 0.000 0.964 143 R HN 0.407 nan 8.270 nan 0.000 0.489 144 L N 2.207 123.465 121.223 0.058 0.000 2.379 144 L HA 0.356 5.021 4.340 0.541 0.000 0.269 144 L C -1.986 174.833 176.870 -0.084 0.000 1.084 144 L CA -2.277 52.518 54.840 -0.075 0.000 0.802 144 L CB 0.671 42.475 42.059 -0.425 0.000 1.175 144 L HN -0.131 nan 8.230 nan 0.000 0.448 145 P HA 0.151 nan 4.420 nan 0.000 0.278 145 P C -1.383 175.881 177.300 -0.060 0.000 1.238 145 P CA -0.551 62.234 63.100 -0.524 0.000 0.794 145 P CB 0.828 31.909 31.700 -1.032 0.000 0.955 146 D N 0.795 121.218 120.400 0.039 0.000 2.339 146 D HA 0.255 5.219 4.640 0.541 0.000 0.245 146 D C 0.976 177.263 176.300 -0.021 0.000 1.115 146 D CA -0.242 53.742 54.000 -0.026 0.000 0.917 146 D CB 0.984 41.674 40.800 -0.183 0.000 1.192 146 D HN 0.353 nan 8.370 nan 0.000 0.428 147 A N 1.246 124.086 122.820 0.033 0.000 2.267 147 A HA -0.037 4.608 4.320 0.541 0.000 0.213 147 A C 0.956 178.537 177.584 -0.006 0.000 1.192 147 A CA 0.038 52.074 52.037 -0.002 0.000 0.851 147 A CB 0.091 18.998 19.000 -0.155 0.000 0.881 147 A HN 0.502 nan 8.150 nan 0.000 0.494 148 D N -0.412 120.004 120.400 0.027 0.000 2.336 148 D HA 0.088 5.052 4.640 0.541 0.000 0.228 148 D C 0.270 176.570 176.300 -0.001 0.000 1.120 148 D CA 0.134 54.175 54.000 0.067 0.000 0.839 148 D CB 0.208 41.068 40.800 0.099 0.000 0.932 148 D HN 0.075 nan 8.370 nan 0.000 0.509 149 K N 0.535 120.901 120.400 -0.057 0.000 2.354 149 K HA 0.350 4.994 4.320 0.541 0.000 0.238 149 K C 0.084 176.754 176.600 0.116 0.000 1.068 149 K CA -0.545 55.695 56.287 -0.079 0.000 0.925 149 K CB 1.025 33.223 32.500 -0.503 0.000 1.286 149 K HN 0.124 nan 8.250 nan 0.000 0.500 150 D N -1.623 118.892 120.400 0.192 0.000 2.616 150 D HA 0.375 5.339 4.640 0.541 0.000 0.260 150 D C 0.734 177.224 176.300 0.317 0.000 1.158 150 D CA -0.605 53.540 54.000 0.241 0.000 1.085 150 D CB 0.221 41.142 40.800 0.201 0.000 1.222 150 D HN 0.323 nan 8.370 nan 0.000 0.626 151 A N -0.220 122.776 122.820 0.294 0.000 1.933 151 A HA -0.178 4.467 4.320 0.541 0.000 0.218 151 A C 1.579 179.368 177.584 0.340 0.000 1.175 151 A CA 1.777 54.040 52.037 0.378 0.000 0.628 151 A CB -0.862 18.335 19.000 0.329 0.000 0.814 151 A HN 0.567 nan 8.150 nan 0.000 0.444 152 D N -1.519 119.026 120.400 0.241 0.000 2.123 152 D HA -0.183 4.781 4.640 0.541 0.000 0.196 152 D C 1.663 178.112 176.300 0.248 0.000 0.992 152 D CA 1.703 55.821 54.000 0.196 0.000 0.833 152 D CB -0.510 40.383 40.800 0.156 0.000 0.954 152 D HN 0.654 nan 8.370 nan 0.000 0.455 153 Y N 1.599 122.012 120.300 0.188 0.000 2.145 153 Y HA -0.232 4.634 4.550 0.527 0.000 0.286 153 Y C 2.226 178.292 175.900 0.277 0.000 1.145 153 Y CA 1.253 59.473 58.100 0.201 0.000 1.148 153 Y CB -0.361 38.197 38.460 0.163 0.000 0.981 153 Y HN -0.205 nan 8.280 nan 0.000 0.507 154 V N 1.164 121.297 119.914 0.364 0.000 2.287 154 V HA -0.334 4.110 4.120 0.541 0.000 0.248 154 V C 2.555 178.921 176.094 0.452 0.000 1.053 154 V CA 2.386 64.921 62.300 0.391 0.000 1.027 154 V CB -0.828 31.262 31.823 0.444 0.000 0.646 154 V HN 0.392 nan 8.190 nan 0.000 0.447 155 R N -0.214 120.543 120.500 0.428 0.000 2.080 155 R HA -0.184 4.481 4.340 0.541 0.000 0.236 155 R C 2.398 178.842 176.300 0.241 0.000 1.137 155 R CA 2.302 58.622 56.100 0.366 0.000 0.943 155 R CB -0.603 29.826 30.300 0.214 0.000 0.846 155 R HN 0.532 nan 8.270 nan 0.000 0.431 156 T N 0.703 115.344 114.554 0.144 0.000 2.708 156 T HA -0.174 4.500 4.350 0.541 0.000 0.266 156 T C 1.342 176.047 174.700 0.009 0.000 1.037 156 T CA 1.539 63.678 62.100 0.065 0.000 1.146 156 T CB -0.424 68.468 68.868 0.040 0.000 0.865 156 T HN 0.309 nan 8.240 nan 0.000 0.435 157 F N 1.074 120.894 119.950 -0.218 0.000 2.091 157 F HA -0.126 4.351 4.527 -0.083 0.000 0.299 157 F C 1.711 177.402 175.800 -0.181 0.000 1.103 157 F CA 1.386 59.187 58.000 -0.332 0.000 1.228 157 F CB -0.532 38.092 39.000 -0.627 0.000 0.984 157 F HN 0.136 nan 8.300 nan 0.000 0.477 158 F N 0.538 120.548 119.950 0.100 0.000 2.502 158 F HA -0.105 4.818 4.527 0.660 0.000 0.298 158 F C 2.372 178.166 175.800 -0.009 0.000 1.111 158 F CA 0.905 58.952 58.000 0.078 0.000 1.445 158 F CB -0.521 38.609 39.000 0.217 0.000 1.081 158 F HN 0.049 nan 8.300 nan 0.000 0.558 159 Q N -0.140 119.734 119.800 0.123 0.000 2.181 159 Q HA -0.241 4.424 4.340 0.541 0.000 0.205 159 Q C 2.265 178.235 176.000 -0.050 0.000 0.980 159 Q CA 1.193 57.029 55.803 0.054 0.000 0.862 159 Q CB -0.264 28.502 28.738 0.047 0.000 0.905 159 Q HN 0.349 nan 8.270 nan 0.000 0.429 160 R N 0.540 120.940 120.500 -0.167 0.000 2.152 160 R HA -0.076 4.588 4.340 0.541 0.000 0.232 160 R C 1.284 177.437 176.300 -0.245 0.000 1.117 160 R CA 0.791 56.732 56.100 -0.266 0.000 0.981 160 R CB 0.078 30.164 30.300 -0.357 0.000 0.870 160 R HN 0.267 nan 8.270 nan 0.000 0.451 161 L N 0.669 121.871 121.223 -0.035 0.000 2.653 161 L HA 0.089 4.753 4.340 0.541 0.000 0.231 161 L C 0.215 177.332 176.870 0.412 0.000 1.153 161 L CA -0.209 54.818 54.840 0.311 0.000 0.933 161 L CB -0.154 42.138 42.059 0.388 0.000 1.175 161 L HN 0.222 nan 8.230 nan 0.000 0.473 162 N N 1.030 119.867 118.700 0.228 0.000 2.721 162 N HA -0.199 4.866 4.740 0.541 0.000 0.249 162 N C -0.429 175.189 175.510 0.179 0.000 1.072 162 N CA 0.775 53.943 53.050 0.196 0.000 0.710 162 N CB -0.366 38.284 38.487 0.271 0.000 0.993 162 N HN 0.115 nan 8.380 nan 0.000 0.547 163 M N 0.531 120.253 119.600 0.203 0.000 2.336 163 M HA 0.331 5.136 4.480 0.541 0.000 0.342 163 M C 0.766 177.144 176.300 0.130 0.000 1.128 163 M CA -0.702 54.690 55.300 0.153 0.000 1.016 163 M CB 1.382 34.076 32.600 0.157 0.000 1.665 163 M HN 0.331 nan 8.290 nan 0.000 0.445 164 N N 1.069 119.822 118.700 0.087 0.000 2.538 164 N HA 0.237 5.302 4.740 0.541 0.000 0.292 164 N C 0.118 175.694 175.510 0.111 0.000 1.262 164 N CA -0.363 52.742 53.050 0.092 0.000 0.976 164 N CB 0.355 38.883 38.487 0.067 0.000 1.161 164 N HN 0.357 nan 8.380 nan 0.000 0.598 165 D N -0.350 120.132 120.400 0.136 0.000 2.104 165 D HA -0.112 4.852 4.640 0.541 0.000 0.194 165 D C 1.757 178.169 176.300 0.188 0.000 0.994 165 D CA 1.506 55.652 54.000 0.243 0.000 0.830 165 D CB -0.085 40.809 40.800 0.156 0.000 0.959 165 D HN 0.491 nan 8.370 nan 0.000 0.452 166 R N 0.429 120.999 120.500 0.117 0.000 2.096 166 R HA -0.073 4.591 4.340 0.541 0.000 0.235 166 R C 2.233 178.619 176.300 0.145 0.000 1.127 166 R CA 0.988 57.163 56.100 0.124 0.000 0.968 166 R CB -0.146 30.215 30.300 0.101 0.000 0.861 166 R HN 0.351 nan 8.270 nan 0.000 0.440 167 E N 0.108 120.349 120.200 0.067 0.000 2.072 167 E HA -0.134 4.541 4.350 0.541 0.000 0.191 167 E C 2.070 178.594 176.600 -0.127 0.000 0.985 167 E CA 1.150 57.547 56.400 -0.004 0.000 0.801 167 E CB 0.046 29.737 29.700 -0.014 0.000 0.750 167 E HN 0.071 nan 8.360 nan 0.000 0.452 168 V N 0.920 120.714 119.914 -0.200 0.000 2.261 168 V HA -0.251 4.193 4.120 0.541 0.000 0.246 168 V C 2.347 178.247 176.094 -0.323 0.000 1.047 168 V CA 1.499 63.498 62.300 -0.502 0.000 1.015 168 V CB -0.410 31.165 31.823 -0.412 0.000 0.642 168 V HN 0.139 nan 8.190 nan 0.000 0.446 169 V N 0.300 120.152 119.914 -0.103 0.000 2.332 169 V HA -0.269 4.175 4.120 0.541 0.000 0.248 169 V C 2.682 178.962 176.094 0.309 0.000 1.055 169 V CA 2.018 64.363 62.300 0.074 0.000 1.038 169 V CB -1.248 30.663 31.823 0.145 0.000 0.651 169 V HN 0.563 nan 8.190 nan 0.000 0.450 170 A N -0.114 122.916 122.820 0.349 0.000 1.858 170 A HA -0.167 4.478 4.320 0.541 0.000 0.216 170 A C 2.233 180.033 177.584 0.360 0.000 1.190 170 A CA 1.887 54.136 52.037 0.353 0.000 0.617 170 A CB -0.602 18.514 19.000 0.194 0.000 0.827 170 A HN 0.486 nan 8.150 nan 0.000 0.443 171 L N -1.875 119.369 121.223 0.036 0.000 2.042 171 L HA -0.215 4.450 4.340 0.541 0.000 0.210 171 L C 2.741 179.488 176.870 -0.205 0.000 1.076 171 L CA 1.753 56.541 54.840 -0.086 0.000 0.749 171 L CB -0.384 41.472 42.059 -0.337 0.000 0.893 171 L HN 0.407 nan 8.230 nan 0.000 0.432 172 M N 0.012 119.383 119.600 -0.382 0.000 2.358 172 M HA -0.082 4.722 4.480 0.541 0.000 0.264 172 M C 1.939 177.537 176.300 -1.169 0.000 1.064 172 M CA 1.311 56.146 55.300 -0.776 0.000 1.093 172 M CB -0.595 31.645 32.600 -0.600 0.000 1.401 172 M HN 0.187 nan 8.290 nan 0.000 0.440 173 G N -0.875 107.548 108.800 -0.627 0.000 2.501 173 G HA2 -0.127 4.158 3.960 0.541 0.000 0.220 173 G HA3 -0.127 4.158 3.960 0.541 0.000 0.220 173 G C 1.484 175.915 174.900 -0.782 0.000 1.114 173 G CA 0.789 45.403 45.100 -0.810 0.000 0.757 173 G HN 0.615 nan 8.290 nan 0.000 0.559 174 A N 0.107 122.562 122.820 -0.608 0.000 2.125 174 A HA -0.024 4.621 4.320 0.541 0.000 0.219 174 A C 1.805 179.004 177.584 -0.641 0.000 1.156 174 A CA 1.130 52.846 52.037 -0.535 0.000 0.671 174 A CB -0.662 18.204 19.000 -0.223 0.000 0.794 174 A HN 0.623 nan 8.150 nan 0.000 0.459 175 H N -0.813 117.581 119.070 -1.127 0.000 2.567 175 H HA 0.081 4.959 4.556 0.537 0.000 0.276 175 H C 2.250 177.029 175.328 -0.916 0.000 1.016 175 H CA 0.063 55.189 56.048 -1.537 0.000 1.186 175 H CB 0.110 28.433 29.762 -2.398 0.000 1.351 175 H HN 0.604 nan 8.280 nan 0.000 0.605 176 A N 1.100 123.595 122.820 -0.542 0.000 2.032 176 A HA -0.125 4.519 4.320 0.541 0.000 0.221 176 A C 1.042 178.542 177.584 -0.141 0.000 1.165 176 A CA 0.875 52.741 52.037 -0.285 0.000 0.645 176 A CB -0.371 18.375 19.000 -0.423 0.000 0.807 176 A HN 0.239 nan 8.150 nan 0.000 0.453 177 L N -1.259 119.860 121.223 -0.172 0.000 2.307 177 L HA 0.573 5.237 4.340 0.541 0.000 0.282 177 L C 1.222 178.175 176.870 0.138 0.000 1.051 177 L CA 0.082 54.908 54.840 -0.023 0.000 0.804 177 L CB 0.919 42.956 42.059 -0.036 0.000 1.197 177 L HN 0.591 nan 8.230 nan 0.000 0.431 178 G N 2.915 111.810 108.800 0.157 0.000 2.539 178 G HA2 -0.230 4.054 3.960 0.541 0.000 0.256 178 G HA3 -0.230 4.054 3.960 0.541 0.000 0.256 178 G C -0.680 174.358 174.900 0.230 0.000 1.233 178 G CA 0.314 45.531 45.100 0.195 0.000 0.936 178 G HN 0.974 nan 8.290 nan 0.000 0.571 179 K N -1.861 118.622 120.400 0.139 0.000 2.615 179 K HA 0.660 5.304 4.320 0.541 0.000 0.291 179 K C -0.368 175.963 176.600 -0.449 0.000 1.017 179 K CA -0.247 55.879 56.287 -0.269 0.000 0.882 179 K CB 1.013 33.284 32.500 -0.382 0.000 1.522 179 K HN 1.375 nan 8.250 nan 0.000 0.412 180 T N -0.728 113.423 114.554 -0.672 0.000 2.909 180 T HA 0.384 5.059 4.350 0.541 0.000 0.289 180 T C -0.662 173.774 174.700 -0.439 0.000 1.005 180 T CA -0.369 61.501 62.100 -0.382 0.000 1.084 180 T CB 0.293 68.984 68.868 -0.295 0.000 0.975 180 T HN 0.598 nan 8.240 nan 0.000 0.509 181 H N 1.750 120.806 119.070 -0.024 0.000 2.646 181 H HA 0.411 5.290 4.556 0.538 0.000 0.328 181 H C 0.656 175.977 175.328 -0.012 0.000 0.998 181 H CA -0.901 55.131 56.048 -0.026 0.000 1.225 181 H CB 1.527 31.279 29.762 -0.017 0.000 1.457 181 H HN 0.474 nan 8.280 nan 0.000 0.505 182 L N 2.171 123.428 121.223 0.056 0.000 2.013 182 L HA -0.236 4.428 4.340 0.541 0.000 0.212 182 L C 1.951 178.828 176.870 0.012 0.000 1.073 182 L CA 1.742 56.584 54.840 0.004 0.000 0.753 182 L CB -0.182 41.859 42.059 -0.029 0.000 0.890 182 L HN 0.346 nan 8.230 nan 0.000 0.432 183 K N -1.007 119.411 120.400 0.031 0.000 2.362 183 K HA -0.009 4.635 4.320 0.541 0.000 0.200 183 K C 2.114 178.730 176.600 0.027 0.000 1.046 183 K CA 1.186 57.483 56.287 0.016 0.000 0.952 183 K CB -0.464 32.043 32.500 0.011 0.000 0.753 183 K HN 0.524 nan 8.250 nan 0.000 0.466 184 R N -0.055 120.481 120.500 0.060 0.000 2.075 184 R HA 0.040 4.704 4.340 0.541 0.000 0.220 184 R C 2.388 178.742 176.300 0.089 0.000 1.118 184 R CA 1.663 57.804 56.100 0.067 0.000 0.986 184 R CB 0.044 30.394 30.300 0.085 0.000 0.884 184 R HN 0.455 nan 8.270 nan 0.000 0.439 185 S N -2.054 113.717 115.700 0.117 0.000 2.632 185 S HA 0.222 5.017 4.470 0.541 0.000 0.237 185 S C 1.159 175.797 174.600 0.063 0.000 1.037 185 S CA 0.222 58.522 58.200 0.165 0.000 1.009 185 S CB 1.526 64.904 63.200 0.296 0.000 0.974 185 S HN 0.447 nan 8.310 nan 0.000 0.544 186 G N 0.518 109.281 108.800 -0.062 0.000 2.143 186 G HA2 -0.244 4.040 3.960 0.541 0.000 0.248 186 G HA3 -0.244 4.040 3.960 0.541 0.000 0.248 186 G C -0.310 174.225 174.900 -0.608 0.000 0.991 186 G CA 0.461 45.387 45.100 -0.289 0.000 0.689 186 G HN 0.578 nan 8.290 nan 0.000 0.522 187 Y N -0.643 119.643 120.300 -0.024 0.000 2.499 187 Y HA 0.700 5.573 4.550 0.538 0.000 0.347 187 Y C 0.110 175.945 175.900 -0.109 0.000 0.987 187 Y CA -1.315 56.745 58.100 -0.067 0.000 1.044 187 Y CB 2.194 40.611 38.460 -0.071 0.000 1.245 187 Y HN 0.131 nan 8.280 nan 0.000 0.461 188 E N 1.124 121.329 120.200 0.007 0.000 2.246 188 E HA 0.707 5.381 4.350 0.541 0.000 0.266 188 E C -0.538 175.977 176.600 -0.143 0.000 0.880 188 E CA -0.325 56.024 56.400 -0.085 0.000 0.762 188 E CB 1.605 31.266 29.700 -0.066 0.000 1.180 188 E HN 0.900 nan 8.360 nan 0.000 0.416 189 G N 3.834 112.490 108.800 -0.240 0.000 2.362 189 G HA2 0.089 4.373 3.960 0.541 0.000 0.656 189 G HA3 0.089 4.373 3.960 0.541 0.000 0.656 189 G C -3.077 171.586 174.900 -0.396 0.000 1.376 189 G CA -0.570 44.389 45.100 -0.235 0.000 0.971 189 G HN 0.471 nan 8.290 nan 0.000 0.636 190 P HA 0.305 nan 4.420 nan 0.000 0.282 190 P C 0.469 177.675 177.300 -0.158 0.000 1.259 190 P CA -0.602 62.374 63.100 -0.206 0.000 0.826 190 P CB 1.004 32.694 31.700 -0.018 0.000 1.064 191 W N 0.932 122.224 121.300 -0.014 0.000 2.770 191 W HA 0.176 5.157 4.660 0.536 0.000 0.256 191 W C 0.955 177.349 176.519 -0.209 0.000 1.291 191 W CA 0.751 58.108 57.345 0.019 0.000 1.396 191 W CB 0.205 29.713 29.460 0.080 0.000 1.114 191 W HN 0.490 nan 8.180 nan 0.000 0.637 192 G N -1.742 106.939 108.800 -0.197 0.000 2.634 192 G HA2 0.427 4.712 3.960 0.541 0.000 0.309 192 G HA3 0.427 4.712 3.960 0.541 0.000 0.309 192 G C 0.043 174.666 174.900 -0.462 0.000 1.299 192 G CA 0.040 44.699 45.100 -0.735 0.000 0.798 192 G HN -0.127 nan 8.290 nan 0.000 0.490 193 A N -1.027 121.605 122.820 -0.314 0.000 1.911 193 A HA 0.541 5.186 4.320 0.541 0.000 0.212 193 A C 2.518 180.110 177.584 0.013 0.000 1.189 193 A CA 2.243 54.283 52.037 0.005 0.000 0.639 193 A CB -0.714 18.348 19.000 0.103 0.000 0.839 193 A HN 1.599 nan 8.150 nan 0.000 0.449 194 A N -0.399 122.413 122.820 -0.013 0.000 1.898 194 A HA -0.012 4.633 4.320 0.541 0.000 0.214 194 A C 1.199 178.794 177.584 0.019 0.000 1.183 194 A CA 1.635 53.679 52.037 0.012 0.000 0.622 194 A CB -0.636 18.371 19.000 0.011 0.000 0.824 194 A HN 0.699 nan 8.150 nan 0.000 0.444 195 N N -1.461 117.247 118.700 0.013 0.000 2.804 195 N HA -0.315 4.750 4.740 0.541 0.000 0.220 195 N C 0.223 175.756 175.510 0.039 0.000 0.878 195 N CA 1.560 54.631 53.050 0.035 0.000 1.387 195 N CB -0.964 37.545 38.487 0.037 0.000 0.940 195 N HN 0.738 nan 8.380 nan 0.000 0.592 196 N N -0.086 118.637 118.700 0.038 0.000 2.299 196 N HA 0.282 5.346 4.740 0.541 0.000 0.246 196 N C -1.369 174.175 175.510 0.056 0.000 1.254 196 N CA -0.036 53.042 53.050 0.047 0.000 0.879 196 N CB 0.619 39.136 38.487 0.050 0.000 1.214 196 N HN 0.118 nan 8.380 nan 0.000 0.510 197 V N 1.156 121.102 119.914 0.054 0.000 2.487 197 V HA 0.415 4.860 4.120 0.541 0.000 0.298 197 V C -0.977 175.171 176.094 0.089 0.000 1.028 197 V CA -0.997 61.354 62.300 0.085 0.000 0.860 197 V CB 1.566 33.436 31.823 0.078 0.000 0.991 197 V HN 0.200 nan 8.190 nan 0.000 0.427 198 F N 5.512 125.452 119.950 -0.016 0.000 2.438 198 F HA 0.572 5.421 4.527 0.537 0.000 0.360 198 F C 0.706 176.579 175.800 0.122 0.000 1.118 198 F CA 0.398 58.360 58.000 -0.064 0.000 1.164 198 F CB 0.593 39.448 39.000 -0.242 0.000 1.131 198 F HN 0.727 nan 8.300 nan 0.000 0.527 199 T N 0.802 115.316 114.554 -0.067 0.000 2.696 199 T HA 0.250 4.925 4.350 0.541 0.000 0.291 199 T C 0.178 174.947 174.700 0.115 0.000 1.095 199 T CA -0.674 61.546 62.100 0.199 0.000 1.026 199 T CB 1.182 70.112 68.868 0.104 0.000 1.390 199 T HN 0.611 nan 8.240 nan 0.000 0.513 200 N N -0.706 118.111 118.700 0.195 0.000 2.362 200 N HA 0.073 5.138 4.740 0.541 0.000 0.211 200 N C 1.173 176.663 175.510 -0.032 0.000 1.170 200 N CA -0.332 52.728 53.050 0.017 0.000 0.828 200 N CB 0.158 38.724 38.487 0.133 0.000 1.034 200 N HN 0.716 nan 8.380 nan 0.000 0.475 201 E N 0.742 120.897 120.200 -0.075 0.000 2.118 201 E HA -0.260 4.414 4.350 0.541 0.000 0.195 201 E C 1.222 177.761 176.600 -0.102 0.000 0.992 201 E CA 0.946 57.305 56.400 -0.069 0.000 0.804 201 E CB -0.130 29.521 29.700 -0.081 0.000 0.741 201 E HN 0.545 nan 8.360 nan 0.000 0.458 202 F N 0.580 120.286 119.950 -0.406 0.000 2.087 202 F HA -0.316 4.538 4.527 0.544 0.000 0.299 202 F C 1.653 177.200 175.800 -0.421 0.000 1.100 202 F CA 2.024 59.726 58.000 -0.498 0.000 1.226 202 F CB -0.589 37.899 39.000 -0.853 0.000 0.983 202 F HN 0.103 nan 8.300 nan 0.000 0.479 203 Y N -0.054 120.138 120.300 -0.180 0.000 2.163 203 Y HA -0.173 4.700 4.550 0.539 0.000 0.288 203 Y C 2.393 178.202 175.900 -0.152 0.000 1.136 203 Y CA 1.300 59.269 58.100 -0.219 0.000 1.147 203 Y CB -0.897 37.490 38.460 -0.122 0.000 0.987 203 Y HN 0.041 nan 8.280 nan 0.000 0.509 204 L N 0.027 121.283 121.223 0.055 0.000 2.042 204 L HA -0.273 4.392 4.340 0.541 0.000 0.210 204 L C 2.042 178.940 176.870 0.046 0.000 1.076 204 L CA 1.346 56.211 54.840 0.041 0.000 0.749 204 L CB -0.585 41.496 42.059 0.037 0.000 0.893 204 L HN 0.269 nan 8.230 nan 0.000 0.432 205 N N -0.021 118.700 118.700 0.036 0.000 2.142 205 N HA -0.135 4.929 4.740 0.541 0.000 0.186 205 N C 1.954 177.682 175.510 0.363 0.000 1.023 205 N CA 1.112 54.271 53.050 0.183 0.000 0.852 205 N CB -0.405 38.202 38.487 0.200 0.000 0.998 205 N HN 0.238 nan 8.380 nan 0.000 0.424 206 L N 0.470 121.737 121.223 0.073 0.000 2.043 206 L HA -0.157 4.507 4.340 0.541 0.000 0.212 206 L C 2.052 179.032 176.870 0.184 0.000 1.075 206 L CA 1.090 55.933 54.840 0.005 0.000 0.752 206 L CB -0.280 41.534 42.059 -0.408 0.000 0.891 206 L HN 0.166 nan 8.230 nan 0.000 0.432 207 L N -1.326 119.947 121.223 0.082 0.000 2.162 207 L HA -0.102 4.562 4.340 0.541 0.000 0.205 207 L C 1.742 178.661 176.870 0.082 0.000 1.086 207 L CA 1.255 56.130 54.840 0.057 0.000 0.778 207 L CB -0.302 41.768 42.059 0.017 0.000 0.928 207 L HN 0.339 nan 8.230 nan 0.000 0.446 208 N N -1.607 117.143 118.700 0.084 0.000 2.368 208 N HA 0.015 5.080 4.740 0.541 0.000 0.178 208 N C 0.216 175.704 175.510 -0.037 0.000 1.076 208 N CA -0.204 52.862 53.050 0.028 0.000 0.889 208 N CB 0.639 39.140 38.487 0.024 0.000 1.040 208 N HN 0.138 nan 8.380 nan 0.000 0.463 209 E N 1.403 121.548 120.200 -0.092 0.000 2.374 209 E HA 0.150 4.825 4.350 0.541 0.000 0.260 209 E C -0.534 175.745 176.600 -0.534 0.000 1.101 209 E CA -0.034 56.105 56.400 -0.435 0.000 0.907 209 E CB 0.552 29.709 29.700 -0.905 0.000 1.014 209 E HN 0.112 nan 8.360 nan 0.000 0.427 210 N N 1.878 120.282 118.700 -0.493 0.000 2.437 210 N HA 0.122 5.187 4.740 0.541 0.000 0.243 210 N C -0.914 174.423 175.510 -0.288 0.000 1.041 210 N CA -0.122 52.764 53.050 -0.274 0.000 0.940 210 N CB 0.243 38.647 38.487 -0.140 0.000 1.133 210 N HN 0.174 nan 8.380 nan 0.000 0.506 211 W N 1.870 123.264 121.300 0.157 0.000 2.417 211 W HA 0.386 5.375 4.660 0.547 0.000 0.317 211 W C 0.608 177.313 176.519 0.310 0.000 1.121 211 W CA -0.751 56.742 57.345 0.247 0.000 1.208 211 W CB 1.340 30.981 29.460 0.302 0.000 1.253 211 W HN -0.005 nan 8.180 nan 0.000 0.533 212 K N 3.022 123.721 120.400 0.500 0.000 2.345 212 K HA 0.384 5.028 4.320 0.541 0.000 0.255 212 K C -1.186 175.433 176.600 0.032 0.000 0.934 212 K CA -1.345 55.097 56.287 0.258 0.000 0.801 212 K CB 2.122 34.684 32.500 0.103 0.000 1.137 212 K HN 0.246 nan 8.250 nan 0.000 0.424 213 L N 3.790 124.777 121.223 -0.394 0.000 2.385 213 L HA 0.154 4.818 4.340 0.541 0.000 0.281 213 L C -0.586 176.015 176.870 -0.448 0.000 1.106 213 L CA 0.888 55.161 54.840 -0.945 0.000 0.856 213 L CB -0.118 41.103 42.059 -1.397 0.000 1.186 213 L HN 0.589 nan 8.230 nan 0.000 0.453 214 E N 4.085 124.079 120.200 -0.344 0.000 2.378 214 E HA 0.464 5.138 4.350 0.541 0.000 0.265 214 E C -1.043 175.454 176.600 -0.171 0.000 0.932 214 E CA -1.170 55.115 56.400 -0.191 0.000 0.795 214 E CB 1.901 31.538 29.700 -0.106 0.000 1.296 214 E HN 0.382 nan 8.360 nan 0.000 0.438 215 K N 1.828 122.155 120.400 -0.122 0.000 2.185 215 K HA 0.211 4.855 4.320 0.541 0.000 0.269 215 K C -0.287 176.262 176.600 -0.085 0.000 0.987 215 K CA -0.554 55.670 56.287 -0.104 0.000 0.865 215 K CB 0.852 33.295 32.500 -0.094 0.000 1.090 215 K HN 0.463 nan 8.250 nan 0.000 0.450 216 N N 0.783 119.431 118.700 -0.087 0.000 2.366 216 N HA 0.023 5.087 4.740 0.541 0.000 0.277 216 N C 0.155 175.614 175.510 -0.085 0.000 1.275 216 N CA -0.200 52.802 53.050 -0.080 0.000 0.964 216 N CB 0.359 38.795 38.487 -0.084 0.000 1.167 216 N HN 0.321 nan 8.380 nan 0.000 0.568 217 D N -1.456 118.897 120.400 -0.077 0.000 2.371 217 D HA 0.030 4.994 4.640 0.541 0.000 0.221 217 D C 0.830 177.082 176.300 -0.080 0.000 0.986 217 D CA 0.739 54.698 54.000 -0.069 0.000 0.899 217 D CB -0.354 40.413 40.800 -0.056 0.000 0.902 217 D HN 0.671 nan 8.370 nan 0.000 0.530 218 A N 0.388 123.142 122.820 -0.110 0.000 2.307 218 A HA 0.079 4.724 4.320 0.541 0.000 0.218 218 A C 0.908 178.416 177.584 -0.127 0.000 1.228 218 A CA 0.031 51.992 52.037 -0.125 0.000 0.857 218 A CB -0.266 18.630 19.000 -0.174 0.000 0.897 218 A HN 0.121 nan 8.150 nan 0.000 0.495 219 N N -0.275 118.358 118.700 -0.112 0.000 2.776 219 N HA -0.135 4.930 4.740 0.541 0.000 0.250 219 N C -1.180 174.259 175.510 -0.117 0.000 1.112 219 N CA 0.914 53.904 53.050 -0.099 0.000 0.733 219 N CB -1.662 36.779 38.487 -0.078 0.000 1.097 219 N HN 0.544 nan 8.380 nan 0.000 0.558 220 N N 0.895 119.498 118.700 -0.162 0.000 2.361 220 N HA 0.224 5.289 4.740 0.541 0.000 0.302 220 N C -0.630 174.818 175.510 -0.102 0.000 1.074 220 N CA -0.370 52.578 53.050 -0.171 0.000 0.850 220 N CB 0.993 39.241 38.487 -0.398 0.000 1.228 220 N HN 0.228 nan 8.380 nan 0.000 0.491 221 E N 1.155 121.326 120.200 -0.049 0.000 2.338 221 E HA 0.099 4.773 4.350 0.541 0.000 0.272 221 E C -0.148 176.457 176.600 0.010 0.000 1.029 221 E CA -0.075 56.274 56.400 -0.084 0.000 0.872 221 E CB 0.782 30.393 29.700 -0.149 0.000 1.015 221 E HN 0.494 nan 8.360 nan 0.000 0.417 222 Q N 1.667 121.407 119.800 -0.100 0.000 2.462 222 Q HA 0.384 5.049 4.340 0.541 0.000 0.285 222 Q C -1.511 174.358 176.000 -0.218 0.000 1.035 222 Q CA -1.033 54.742 55.803 -0.046 0.000 0.799 222 Q CB 0.925 29.747 28.738 0.139 0.000 1.452 222 Q HN 0.398 nan 8.270 nan 0.000 0.404 223 W N 1.545 122.802 121.300 -0.072 0.000 2.338 223 W HA 0.423 5.404 4.660 0.536 0.000 0.307 223 W C -0.680 175.966 176.519 0.212 0.000 1.167 223 W CA 0.198 57.513 57.345 -0.049 0.000 1.208 223 W CB 1.152 30.409 29.460 -0.338 0.000 1.228 223 W HN 0.457 nan 8.180 nan 0.000 0.499 224 D N 1.453 122.150 120.400 0.495 0.000 2.457 224 D HA 0.386 5.351 4.640 0.541 0.000 0.240 224 D C -0.412 176.093 176.300 0.341 0.000 1.041 224 D CA -0.493 53.759 54.000 0.420 0.000 0.861 224 D CB 2.003 42.895 40.800 0.153 0.000 1.394 224 D HN 0.235 nan 8.370 nan 0.000 0.473 225 S N -1.118 114.619 115.700 0.062 0.000 2.607 225 S HA 0.574 5.368 4.470 0.541 0.000 0.303 225 S C 0.938 175.388 174.600 -0.250 0.000 1.086 225 S CA -0.563 57.446 58.200 -0.317 0.000 0.995 225 S CB 1.840 64.523 63.200 -0.861 0.000 1.084 225 S HN 0.429 nan 8.310 nan 0.000 0.507 226 K N 0.955 121.200 120.400 -0.258 0.000 2.362 226 K HA 0.071 4.716 4.320 0.541 0.000 0.200 226 K C 1.892 178.323 176.600 -0.281 0.000 1.046 226 K CA 1.829 57.990 56.287 -0.210 0.000 0.952 226 K CB -1.357 31.044 32.500 -0.165 0.000 0.753 226 K HN 0.664 nan 8.250 nan 0.000 0.466 227 S N -0.765 114.668 115.700 -0.445 0.000 2.515 227 S HA 0.263 5.058 4.470 0.541 0.000 0.231 227 S C 1.605 175.798 174.600 -0.679 0.000 0.987 227 S CA 0.627 58.441 58.200 -0.643 0.000 0.936 227 S CB -0.074 62.489 63.200 -1.062 0.000 0.766 227 S HN 1.292 nan 8.310 nan 0.000 0.528 228 G N 0.393 108.925 108.800 -0.447 0.000 2.130 228 G HA2 -0.233 4.052 3.960 0.541 0.000 0.216 228 G HA3 -0.233 4.052 3.960 0.541 0.000 0.216 228 G C -0.122 174.759 174.900 -0.031 0.000 0.999 228 G CA -0.276 44.697 45.100 -0.212 0.000 0.686 228 G HN 0.565 nan 8.290 nan 0.000 0.515 229 Y N -0.889 119.421 120.300 0.017 0.000 2.488 229 Y HA 0.759 5.634 4.550 0.541 0.000 0.325 229 Y C 0.614 176.679 175.900 0.275 0.000 1.204 229 Y CA -1.165 57.010 58.100 0.125 0.000 1.229 229 Y CB 1.376 39.965 38.460 0.215 0.000 1.274 229 Y HN 0.335 nan 8.280 nan 0.000 0.493 230 M N 0.778 120.623 119.600 0.409 0.000 2.631 230 M HA 0.707 5.511 4.480 0.541 0.000 0.288 230 M C -1.719 174.603 176.300 0.038 0.000 1.260 230 M CA -0.908 54.556 55.300 0.274 0.000 0.842 230 M CB 2.259 34.862 32.600 0.005 0.000 1.743 230 M HN 0.375 nan 8.290 nan 0.000 0.461 231 M N 2.315 121.878 119.600 -0.062 0.000 2.326 231 M HA 0.523 5.327 4.480 0.541 0.000 0.292 231 M C -1.360 174.990 176.300 0.082 0.000 1.081 231 M CA -0.446 54.828 55.300 -0.043 0.000 0.919 231 M CB 2.120 34.475 32.600 -0.409 0.000 1.634 231 M HN 0.895 nan 8.290 nan 0.000 0.451 232 L N 3.753 125.054 121.223 0.129 0.000 2.467 232 L HA 0.101 4.765 4.340 0.541 0.000 0.270 232 L C -1.194 175.787 176.870 0.185 0.000 1.205 232 L CA -1.256 53.588 54.840 0.007 0.000 0.828 232 L CB 0.000 42.027 42.059 -0.054 0.000 1.101 232 L HN 0.443 nan 8.230 nan 0.000 0.479 233 P HA -0.205 nan 4.420 nan 0.000 0.217 233 P C 1.483 178.936 177.300 0.254 0.000 1.151 233 P CA 1.766 65.051 63.100 0.308 0.000 0.849 233 P CB -0.061 31.765 31.700 0.211 0.000 0.787 234 T N -3.959 110.707 114.554 0.186 0.000 2.821 234 T HA -0.129 4.545 4.350 0.541 0.000 0.267 234 T C 1.464 176.280 174.700 0.193 0.000 1.046 234 T CA 1.246 63.469 62.100 0.204 0.000 1.139 234 T CB -0.993 68.000 68.868 0.209 0.000 0.871 234 T HN 0.045 nan 8.240 nan 0.000 0.454 235 D N 0.456 120.993 120.400 0.229 0.000 2.084 235 D HA -0.081 4.884 4.640 0.541 0.000 0.194 235 D C 1.739 178.067 176.300 0.047 0.000 0.990 235 D CA 1.210 55.365 54.000 0.259 0.000 0.826 235 D CB -0.548 40.493 40.800 0.402 0.000 0.971 235 D HN 0.490 nan 8.370 nan 0.000 0.453 236 Y N 1.756 121.962 120.300 -0.157 0.000 2.333 236 Y HA -0.233 4.640 4.550 0.538 0.000 0.290 236 Y C 2.503 178.267 175.900 -0.227 0.000 1.144 236 Y CA 1.631 59.485 58.100 -0.410 0.000 1.228 236 Y CB -0.049 37.942 38.460 -0.783 0.000 0.985 236 Y HN -0.038 nan 8.280 nan 0.000 0.542 237 S N -0.159 115.577 115.700 0.061 0.000 2.440 237 S HA -0.213 4.582 4.470 0.541 0.000 0.238 237 S C 1.793 176.438 174.600 0.076 0.000 1.010 237 S CA 1.439 59.700 58.200 0.102 0.000 0.972 237 S CB -0.956 62.373 63.200 0.214 0.000 0.774 237 S HN 0.571 nan 8.310 nan 0.000 0.501 238 L N 0.949 122.161 121.223 -0.019 0.000 2.275 238 L HA 0.090 4.754 4.340 0.541 0.000 0.215 238 L C 2.329 179.178 176.870 -0.036 0.000 1.119 238 L CA 1.273 56.105 54.840 -0.014 0.000 0.790 238 L CB -0.657 41.352 42.059 -0.084 0.000 0.919 238 L HN 0.565 nan 8.230 nan 0.000 0.443 239 I N -5.050 115.379 120.570 -0.234 0.000 4.057 239 I HA 0.017 4.512 4.170 0.541 0.000 0.334 239 I C 1.953 177.917 176.117 -0.255 0.000 1.308 239 I CA 0.205 61.335 61.300 -0.283 0.000 1.125 239 I CB 0.008 37.742 38.000 -0.443 0.000 1.034 239 I HN 0.110 nan 8.210 nan 0.000 0.401 240 Q N 1.385 121.060 119.800 -0.209 0.000 2.163 240 Q HA 0.024 4.689 4.340 0.541 0.000 0.198 240 Q C 0.595 176.590 176.000 -0.007 0.000 0.954 240 Q CA 0.732 56.483 55.803 -0.086 0.000 0.851 240 Q CB 0.174 28.910 28.738 -0.003 0.000 0.928 240 Q HN 0.524 nan 8.270 nan 0.000 0.459 241 D N 0.852 121.276 120.400 0.040 0.000 2.277 241 D HA 0.031 4.995 4.640 0.541 0.000 0.249 241 D C -1.780 174.514 176.300 -0.010 0.000 1.134 241 D CA -2.019 51.993 54.000 0.019 0.000 0.863 241 D CB 1.627 42.443 40.800 0.026 0.000 1.143 241 D HN -0.062 nan 8.370 nan 0.000 0.458 242 P HA -0.111 nan 4.420 nan 0.000 0.218 242 P C 0.919 178.192 177.300 -0.046 0.000 1.149 242 P CA 0.977 64.055 63.100 -0.038 0.000 0.817 242 P CB 0.561 32.238 31.700 -0.037 0.000 0.785 243 K N -0.697 119.649 120.400 -0.090 0.000 2.031 243 K HA -0.101 4.544 4.320 0.541 0.000 0.205 243 K C 2.503 179.092 176.600 -0.018 0.000 1.049 243 K CA 1.249 57.475 56.287 -0.101 0.000 0.939 243 K CB -0.640 31.749 32.500 -0.185 0.000 0.717 243 K HN 0.216 nan 8.250 nan 0.000 0.438 244 Y N 0.882 121.166 120.300 -0.026 0.000 2.165 244 Y HA -0.255 4.617 4.550 0.537 0.000 0.286 244 Y C 2.395 178.259 175.900 -0.059 0.000 1.155 244 Y CA 0.138 58.221 58.100 -0.028 0.000 1.164 244 Y CB -0.103 38.357 38.460 -0.001 0.000 0.978 244 Y HN 0.039 nan 8.280 nan 0.000 0.513 245 L N -0.172 121.105 121.223 0.091 0.000 2.042 245 L HA -0.246 4.418 4.340 0.541 0.000 0.210 245 L C 2.301 179.149 176.870 -0.038 0.000 1.076 245 L CA 1.818 56.657 54.840 -0.001 0.000 0.749 245 L CB -0.878 41.161 42.059 -0.034 0.000 0.893 245 L HN -0.016 nan 8.230 nan 0.000 0.432 246 S N -0.366 115.308 115.700 -0.043 0.000 2.383 246 S HA -0.152 4.642 4.470 0.541 0.000 0.229 246 S C 1.908 176.424 174.600 -0.139 0.000 1.030 246 S CA 1.859 60.013 58.200 -0.077 0.000 1.002 246 S CB -0.480 62.680 63.200 -0.067 0.000 0.829 246 S HN 0.521 nan 8.310 nan 0.000 0.467 247 I N 0.801 121.281 120.570 -0.150 0.000 2.286 247 I HA -0.095 4.399 4.170 0.541 0.000 0.245 247 I C 2.156 178.009 176.117 -0.440 0.000 1.104 247 I CA 0.596 61.694 61.300 -0.337 0.000 1.397 247 I CB -0.516 37.336 38.000 -0.247 0.000 1.072 247 I HN 0.104 nan 8.210 nan 0.000 0.417 248 V N 1.186 120.989 119.914 -0.185 0.000 2.282 248 V HA -0.342 4.102 4.120 0.541 0.000 0.249 248 V C 2.500 178.504 176.094 -0.150 0.000 1.057 248 V CA 2.012 64.254 62.300 -0.096 0.000 1.032 248 V CB -0.731 31.115 31.823 0.039 0.000 0.645 248 V HN 0.393 nan 8.190 nan 0.000 0.447 249 K N -0.393 119.929 120.400 -0.129 0.000 2.057 249 K HA -0.244 4.400 4.320 0.541 0.000 0.207 249 K C 2.263 178.783 176.600 -0.132 0.000 1.049 249 K CA 1.807 58.033 56.287 -0.101 0.000 0.931 249 K CB -0.214 32.238 32.500 -0.081 0.000 0.714 249 K HN 0.585 nan 8.250 nan 0.000 0.440 250 E N 0.267 120.335 120.200 -0.219 0.000 2.058 250 E HA -0.214 4.461 4.350 0.541 0.000 0.194 250 E C 1.747 178.254 176.600 -0.155 0.000 0.997 250 E CA 1.416 57.682 56.400 -0.224 0.000 0.801 250 E CB -0.097 29.392 29.700 -0.353 0.000 0.746 250 E HN 0.457 nan 8.360 nan 0.000 0.450 251 Y N -0.384 119.746 120.300 -0.284 0.000 2.314 251 Y HA -0.070 4.803 4.550 0.538 0.000 0.293 251 Y C 2.391 178.115 175.900 -0.293 0.000 1.129 251 Y CA 0.056 57.903 58.100 -0.422 0.000 1.201 251 Y CB 0.021 37.792 38.460 -1.148 0.000 0.999 251 Y HN 0.192 nan 8.280 nan 0.000 0.541 252 A N 0.210 122.992 122.820 -0.064 0.000 2.067 252 A HA -0.151 4.493 4.320 0.541 0.000 0.219 252 A C 1.595 179.195 177.584 0.028 0.000 1.158 252 A CA 1.420 53.479 52.037 0.038 0.000 0.661 252 A CB -0.345 18.681 19.000 0.043 0.000 0.801 252 A HN 0.429 nan 8.150 nan 0.000 0.452 253 N N -0.536 118.171 118.700 0.011 0.000 2.187 253 N HA 0.050 5.114 4.740 0.541 0.000 0.212 253 N C -1.000 174.528 175.510 0.028 0.000 1.152 253 N CA 0.196 53.254 53.050 0.013 0.000 0.872 253 N CB 0.790 39.274 38.487 -0.006 0.000 1.025 253 N HN 0.321 nan 8.380 nan 0.000 0.514 254 D N 0.577 121.015 120.400 0.063 0.000 2.337 254 D HA 0.122 5.086 4.640 0.541 0.000 0.238 254 D C 0.710 177.085 176.300 0.124 0.000 1.331 254 D CA -0.151 53.897 54.000 0.080 0.000 0.967 254 D CB 0.774 41.629 40.800 0.090 0.000 1.382 254 D HN -0.102 nan 8.370 nan 0.000 0.549 255 Q N 0.959 120.792 119.800 0.054 0.000 2.096 255 Q HA -0.172 4.493 4.340 0.541 0.000 0.204 255 Q C 0.918 176.881 176.000 -0.061 0.000 0.982 255 Q CA 1.617 57.424 55.803 0.007 0.000 0.850 255 Q CB 0.218 28.868 28.738 -0.147 0.000 0.901 255 Q HN 0.434 nan 8.270 nan 0.000 0.422 256 D N 0.505 120.867 120.400 -0.062 0.000 2.117 256 D HA -0.184 4.781 4.640 0.541 0.000 0.197 256 D C 1.809 178.170 176.300 0.101 0.000 0.987 256 D CA 1.171 55.154 54.000 -0.028 0.000 0.829 256 D CB 0.097 40.888 40.800 -0.014 0.000 0.961 256 D HN -0.068 nan 8.370 nan 0.000 0.460 257 K N -0.452 120.033 120.400 0.142 0.000 2.057 257 K HA -0.109 4.535 4.320 0.541 0.000 0.206 257 K C 1.905 178.651 176.600 0.243 0.000 1.050 257 K CA 0.968 57.376 56.287 0.201 0.000 0.935 257 K CB -0.918 31.720 32.500 0.229 0.000 0.715 257 K HN 0.207 nan 8.250 nan 0.000 0.439 258 F N 0.408 120.406 119.950 0.079 0.000 2.069 258 F HA -0.126 4.723 4.527 0.537 0.000 0.298 258 F C 1.682 177.558 175.800 0.127 0.000 1.113 258 F CA 1.510 59.385 58.000 -0.208 0.000 1.214 258 F CB -0.833 38.081 39.000 -0.143 0.000 0.978 258 F HN 0.076 nan 8.300 nan 0.000 0.474 259 F N 0.643 120.402 119.950 -0.319 0.000 2.091 259 F HA -0.290 4.563 4.527 0.543 0.000 0.299 259 F C 2.524 178.216 175.800 -0.180 0.000 1.103 259 F CA 1.658 59.471 58.000 -0.313 0.000 1.228 259 F CB -0.415 38.517 39.000 -0.115 0.000 0.984 259 F HN -0.062 nan 8.300 nan 0.000 0.477 260 K N 0.008 120.474 120.400 0.110 0.000 2.026 260 K HA -0.190 4.455 4.320 0.541 0.000 0.208 260 K C 1.553 178.163 176.600 0.016 0.000 1.048 260 K CA 1.812 58.133 56.287 0.058 0.000 0.929 260 K CB -0.206 32.339 32.500 0.075 0.000 0.713 260 K HN 0.123 nan 8.250 nan 0.000 0.439 261 D N -0.037 120.376 120.400 0.021 0.000 2.117 261 D HA -0.136 4.828 4.640 0.541 0.000 0.198 261 D C 1.600 177.875 176.300 -0.042 0.000 0.982 261 D CA 0.758 54.774 54.000 0.026 0.000 0.828 261 D CB -0.213 40.663 40.800 0.128 0.000 0.967 261 D HN 0.057 nan 8.370 nan 0.000 0.464 262 F N 1.259 121.043 119.950 -0.277 0.000 2.095 262 F HA -0.242 4.609 4.527 0.540 0.000 0.298 262 F C 2.555 178.248 175.800 -0.178 0.000 1.104 262 F CA 1.608 59.435 58.000 -0.289 0.000 1.232 262 F CB -0.344 38.297 39.000 -0.598 0.000 0.987 262 F HN -0.132 nan 8.300 nan 0.000 0.475 263 S N -0.022 115.629 115.700 -0.082 0.000 2.359 263 S HA -0.258 4.537 4.470 0.541 0.000 0.224 263 S C 2.120 176.660 174.600 -0.099 0.000 1.035 263 S CA 1.877 60.032 58.200 -0.075 0.000 1.018 263 S CB -0.376 62.797 63.200 -0.045 0.000 0.876 263 S HN 0.484 nan 8.310 nan 0.000 0.448 264 K N 0.713 121.059 120.400 -0.091 0.000 2.026 264 K HA -0.021 4.623 4.320 0.541 0.000 0.208 264 K C 2.462 178.995 176.600 -0.112 0.000 1.048 264 K CA 1.308 57.546 56.287 -0.081 0.000 0.929 264 K CB -0.434 32.038 32.500 -0.048 0.000 0.713 264 K HN 0.442 nan 8.250 nan 0.000 0.439 265 A N 0.770 123.497 122.820 -0.154 0.000 1.930 265 A HA -0.140 4.505 4.320 0.541 0.000 0.217 265 A C 2.005 179.476 177.584 -0.188 0.000 1.175 265 A CA 1.041 52.980 52.037 -0.163 0.000 0.627 265 A CB -0.670 18.224 19.000 -0.178 0.000 0.815 265 A HN 0.329 nan 8.150 nan 0.000 0.443 266 F N 0.347 119.972 119.950 -0.541 0.000 2.113 266 F HA -0.145 4.704 4.527 0.536 0.000 0.297 266 F C 2.362 178.042 175.800 -0.200 0.000 1.103 266 F CA 1.878 59.589 58.000 -0.483 0.000 1.248 266 F CB -0.003 38.532 39.000 -0.775 0.000 0.999 266 F HN 0.411 nan 8.300 nan 0.000 0.475 267 E N 0.616 120.738 120.200 -0.128 0.000 2.085 267 E HA -0.324 4.351 4.350 0.541 0.000 0.194 267 E C 2.278 178.775 176.600 -0.171 0.000 0.994 267 E CA 1.630 57.943 56.400 -0.144 0.000 0.801 267 E CB -0.226 29.417 29.700 -0.094 0.000 0.743 267 E HN 0.390 nan 8.360 nan 0.000 0.453 268 K N 0.306 120.619 120.400 -0.145 0.000 2.026 268 K HA -0.202 4.443 4.320 0.541 0.000 0.208 268 K C 2.354 178.865 176.600 -0.148 0.000 1.048 268 K CA 1.302 57.512 56.287 -0.129 0.000 0.929 268 K CB -0.255 32.192 32.500 -0.088 0.000 0.713 268 K HN 0.167 nan 8.250 nan 0.000 0.439 269 L N 1.238 122.383 121.223 -0.130 0.000 1.990 269 L HA -0.194 4.471 4.340 0.541 0.000 0.213 269 L C 1.946 178.736 176.870 -0.134 0.000 1.072 269 L CA 1.589 56.386 54.840 -0.072 0.000 0.755 269 L CB -0.483 41.571 42.059 -0.009 0.000 0.889 269 L HN 0.196 nan 8.230 nan 0.000 0.432 270 L N -0.635 120.448 121.223 -0.234 0.000 2.362 270 L HA -0.098 4.566 4.340 0.541 0.000 0.219 270 L C 2.207 179.007 176.870 -0.118 0.000 1.134 270 L CA 1.422 56.153 54.840 -0.181 0.000 0.807 270 L CB -0.765 41.149 42.059 -0.241 0.000 0.927 270 L HN 0.420 nan 8.230 nan 0.000 0.447 271 E N -1.830 118.283 120.200 -0.145 0.000 2.489 271 E HA 0.077 4.752 4.350 0.541 0.000 0.204 271 E C 0.135 176.594 176.600 -0.236 0.000 1.006 271 E CA -0.351 56.000 56.400 -0.083 0.000 0.936 271 E CB 0.278 29.987 29.700 0.016 0.000 1.002 271 E HN 0.332 nan 8.360 nan 0.000 0.488 272 N N 0.927 119.356 118.700 -0.451 0.000 2.357 272 N HA -0.035 5.030 4.740 0.541 0.000 0.257 272 N C 0.950 175.790 175.510 -1.116 0.000 1.250 272 N CA 1.502 53.943 53.050 -1.015 0.000 0.862 272 N CB 1.043 38.646 38.487 -1.474 0.000 1.066 272 N HN 0.370 nan 8.380 nan 0.000 0.468 273 G N 1.530 109.774 108.800 -0.927 0.000 2.195 273 G HA2 -0.252 4.032 3.960 0.541 0.000 0.246 273 G HA3 -0.252 4.032 3.960 0.541 0.000 0.246 273 G C 0.101 174.890 174.900 -0.185 0.000 0.984 273 G CA -0.186 44.733 45.100 -0.302 0.000 0.633 273 G HN 0.544 nan 8.290 nan 0.000 0.525 274 I N 2.077 122.474 120.570 -0.289 0.000 2.336 274 I HA 0.397 4.892 4.170 0.541 0.000 0.292 274 I C 0.149 175.984 176.117 -0.470 0.000 0.991 274 I CA -0.561 60.487 61.300 -0.420 0.000 1.227 274 I CB 1.795 39.455 38.000 -0.568 0.000 1.366 274 I HN -0.039 nan 8.210 nan 0.000 0.466 275 T N 6.541 120.830 114.554 -0.442 0.000 2.728 275 T HA 0.403 5.077 4.350 0.541 0.000 0.296 275 T C -0.382 174.069 174.700 -0.415 0.000 0.940 275 T CA -0.169 61.748 62.100 -0.304 0.000 1.013 275 T CB -0.056 68.704 68.868 -0.179 0.000 0.912 275 T HN 0.111 nan 8.240 nan 0.000 0.484 276 F N 4.473 124.376 119.950 -0.077 0.000 2.404 276 F HA 0.368 5.218 4.527 0.539 0.000 0.358 276 F C -1.617 174.144 175.800 -0.064 0.000 1.120 276 F CA -2.574 55.377 58.000 -0.081 0.000 1.144 276 F CB 0.215 39.142 39.000 -0.123 0.000 1.133 276 F HN 0.354 nan 8.300 nan 0.000 0.495 277 P HA 0.073 nan 4.420 nan 0.000 0.266 277 P C 0.843 178.172 177.300 0.047 0.000 1.193 277 P CA 0.157 63.286 63.100 0.049 0.000 0.770 277 P CB 0.578 32.302 31.700 0.041 0.000 0.836 278 K N 2.166 122.580 120.400 0.023 0.000 2.160 278 K HA -0.193 4.452 4.320 0.541 0.000 0.206 278 K C 0.982 177.581 176.600 -0.002 0.000 1.047 278 K CA 2.273 58.565 56.287 0.007 0.000 0.930 278 K CB -1.301 31.199 32.500 0.001 0.000 0.720 278 K HN 0.813 nan 8.250 nan 0.000 0.450 279 D N -1.237 119.166 120.400 0.006 0.000 2.388 279 D HA 0.396 5.360 4.640 0.541 0.000 0.221 279 D C 0.444 176.747 176.300 0.005 0.000 1.133 279 D CA 0.188 54.189 54.000 0.002 0.000 0.831 279 D CB -0.450 40.354 40.800 0.008 0.000 0.962 279 D HN 0.458 nan 8.370 nan 0.000 0.502 280 A N 1.678 124.503 122.820 0.009 0.000 2.466 280 A HA 0.437 5.081 4.320 0.541 0.000 0.238 280 A C -1.806 175.739 177.584 -0.064 0.000 1.074 280 A CA -0.839 51.200 52.037 0.004 0.000 0.774 280 A CB -0.315 18.721 19.000 0.059 0.000 1.015 280 A HN 0.153 nan 8.150 nan 0.000 0.498 281 P HA 0.152 nan 4.420 nan 0.000 0.270 281 P C -0.074 177.045 177.300 -0.301 0.000 1.223 281 P CA -0.216 62.797 63.100 -0.144 0.000 0.785 281 P CB 0.281 31.915 31.700 -0.110 0.000 0.923 282 S N 2.090 117.630 115.700 -0.266 0.000 2.576 282 S HA 0.161 4.955 4.470 0.541 0.000 0.272 282 S C -2.024 172.257 174.600 -0.531 0.000 1.352 282 S CA -0.493 57.514 58.200 -0.321 0.000 1.021 282 S CB -0.953 62.126 63.200 -0.202 0.000 0.887 282 S HN 0.416 nan 8.310 nan 0.000 0.542 283 P HA 0.086 nan 4.420 nan 0.000 0.266 283 P C -0.807 176.253 177.300 -0.399 0.000 1.195 283 P CA 0.315 63.089 63.100 -0.542 0.000 0.768 283 P CB 0.125 31.599 31.700 -0.377 0.000 0.838 284 F N 2.300 122.135 119.950 -0.192 0.000 2.396 284 F HA 0.371 5.222 4.527 0.541 0.000 0.343 284 F C 0.963 176.516 175.800 -0.411 0.000 1.104 284 F CA -0.660 57.183 58.000 -0.260 0.000 1.161 284 F CB 0.544 39.342 39.000 -0.336 0.000 1.146 284 F HN 0.035 nan 8.300 nan 0.000 0.522 285 I N 4.355 124.851 120.570 -0.123 0.000 2.390 285 I HA 0.226 4.721 4.170 0.541 0.000 0.283 285 I C -0.803 175.254 176.117 -0.099 0.000 1.016 285 I CA -0.572 60.641 61.300 -0.144 0.000 1.151 285 I CB 0.610 38.571 38.000 -0.064 0.000 1.293 285 I HN 0.360 nan 8.210 nan 0.000 0.458 286 F N 5.145 125.151 119.950 0.093 0.000 2.429 286 F HA 0.311 5.161 4.527 0.539 0.000 0.348 286 F C 0.980 176.601 175.800 -0.299 0.000 1.109 286 F CA -0.533 57.342 58.000 -0.210 0.000 1.232 286 F CB 0.469 39.055 39.000 -0.690 0.000 1.157 286 F HN 0.263 nan 8.300 nan 0.000 0.564 287 K N 1.426 121.783 120.400 -0.072 0.000 2.270 287 K HA 0.247 4.892 4.320 0.541 0.000 0.276 287 K C 0.339 176.820 176.600 -0.199 0.000 1.023 287 K CA -0.467 55.774 56.287 -0.078 0.000 0.955 287 K CB 0.757 33.261 32.500 0.006 0.000 0.975 287 K HN 0.779 nan 8.250 nan 0.000 0.471 288 T N -0.705 113.839 114.554 -0.016 0.000 2.766 288 T HA 0.098 4.773 4.350 0.541 0.000 0.295 288 T C 1.706 176.487 174.700 0.135 0.000 1.024 288 T CA -0.582 61.601 62.100 0.139 0.000 1.018 288 T CB 0.435 69.391 68.868 0.147 0.000 1.002 288 T HN 0.470 nan 8.240 nan 0.000 0.532 289 L N 0.042 121.382 121.223 0.194 0.000 2.042 289 L HA -0.116 4.548 4.340 0.541 0.000 0.210 289 L C 3.066 179.985 176.870 0.082 0.000 1.076 289 L CA 2.088 57.002 54.840 0.122 0.000 0.749 289 L CB -0.715 41.408 42.059 0.107 0.000 0.893 289 L HN 0.901 nan 8.230 nan 0.000 0.432 290 E N 0.489 120.738 120.200 0.082 0.000 2.085 290 E HA -0.261 4.414 4.350 0.541 0.000 0.194 290 E C 2.003 178.636 176.600 0.055 0.000 0.994 290 E CA 1.472 57.910 56.400 0.064 0.000 0.801 290 E CB 0.062 29.801 29.700 0.066 0.000 0.743 290 E HN 0.484 nan 8.360 nan 0.000 0.453 291 E N -0.099 120.135 120.200 0.057 0.000 2.153 291 E HA -0.195 4.479 4.350 0.541 0.000 0.194 291 E C 2.010 178.634 176.600 0.040 0.000 0.988 291 E CA 0.968 57.395 56.400 0.045 0.000 0.811 291 E CB 0.045 29.770 29.700 0.042 0.000 0.746 291 E HN 0.384 nan 8.360 nan 0.000 0.466 292 Q N -0.791 119.035 119.800 0.043 0.000 2.425 292 Q HA 0.066 4.731 4.340 0.541 0.000 0.204 292 Q C 0.947 176.969 176.000 0.037 0.000 0.933 292 Q CA 0.422 56.248 55.803 0.039 0.000 0.939 292 Q CB 0.763 29.525 28.738 0.039 0.000 1.044 292 Q HN 0.361 nan 8.270 nan 0.000 0.513 293 G N 0.983 109.806 108.800 0.039 0.000 2.176 293 G HA2 -0.269 4.016 3.960 0.541 0.000 0.252 293 G HA3 -0.269 4.016 3.960 0.541 0.000 0.252 293 G C -0.054 174.867 174.900 0.035 0.000 1.024 293 G CA 0.129 45.249 45.100 0.035 0.000 0.755 293 G HN 0.212 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.247 121.223 0.041 0.000 2.949 294 L HA 0.000 4.664 4.340 0.541 0.000 0.249 294 L CA 0.000 54.864 54.840 0.040 0.000 0.813 294 L CB 0.000 42.086 42.059 0.044 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502